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 3cgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYVIIGGDA AGMSAAMQIV RNDENANVVT LEKGEIYSYA QCGLPYVISG DATA SEQUENCE AIASTEKLIA RNVKTFRDKY GIDAKVRHEV TKVDTEKKIV YAEHTKTKDV DATA SEQUENCE FEFSYDRLLI ATGVRPVMPE WEGRDLQGVH LLKTIPDAER ILKTLETNKV DATA SEQUENCE EDVTIIGGGA IGLEMAETFV ELGKKVRMIE RNDHIGTIYD GDMAEYIYKE DATA SEQUENCE ADKHHIEILT NENVKAFKGN ERVEAVETDK GTYKADLVLV SVGVKPNTDF DATA SEQUENCE LEGTNIRTNH KGAIEVNAYM QTNVQDVYAA GDCATHYHVI KEIHDHIPIG DATA SEQUENCE TTANKQGRLA GLNMLDKRRA FKGTLGTGII KFMNLTLART GLNEKEAKGL DATA SEQUENCE HIPYKTVKVD STNMAGYYPN AKPLYLKLLY RSDTKQLLGG QVIGEEGVDK DATA SEQUENCE RIDVIAMALF NKMSIHDLED VDLSYAPPYN SVWDPIQQAA RRAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 N N 1.902 120.466 118.700 -0.226 0.000 2.439 2 N HA 0.322 5.061 4.740 -0.000 0.000 0.243 2 N C -1.966 173.417 175.510 -0.212 0.000 1.088 2 N CA 0.271 53.252 53.050 -0.114 0.000 0.940 2 N CB 0.095 38.566 38.487 -0.025 0.000 1.180 2 N HN 0.270 nan 8.380 nan 0.000 0.505 3 Y N 0.264 120.592 120.300 0.048 0.000 2.331 3 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 3 Y C 0.391 176.294 175.900 0.006 0.000 0.992 3 Y CA -0.891 57.222 58.100 0.021 0.000 1.121 3 Y CB 1.368 39.810 38.460 -0.029 0.000 1.184 3 Y HN 0.075 nan 8.280 nan 0.000 0.469 4 V N 5.607 125.595 119.914 0.123 0.000 2.495 4 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 4 V C -0.315 175.758 176.094 -0.037 0.000 1.031 4 V CA -0.894 61.419 62.300 0.021 0.000 0.871 4 V CB 1.686 33.527 31.823 0.031 0.000 0.988 4 V HN 0.597 nan 8.190 nan 0.000 0.432 5 I N 5.435 125.966 120.570 -0.065 0.000 2.465 5 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 5 I C -0.702 175.360 176.117 -0.091 0.000 1.014 5 I CA -0.458 60.799 61.300 -0.072 0.000 1.093 5 I CB 2.119 40.072 38.000 -0.078 0.000 1.267 5 I HN 0.422 nan 8.210 nan 0.000 0.431 6 I N 5.433 125.964 120.570 -0.065 0.000 2.328 6 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 6 I C 0.372 176.445 176.117 -0.073 0.000 1.012 6 I CA -0.371 60.886 61.300 -0.072 0.000 1.195 6 I CB 1.264 39.250 38.000 -0.022 0.000 1.350 6 I HN 0.827 nan 8.210 nan 0.000 0.464 7 G N 3.567 112.292 108.800 -0.125 0.000 3.438 7 G HA2 0.027 3.986 3.960 -0.000 0.000 0.684 7 G HA3 0.027 3.986 3.960 -0.000 0.000 0.684 7 G C -0.056 174.707 174.900 -0.228 0.000 1.192 7 G CA -0.530 44.480 45.100 -0.149 0.000 1.013 7 G HN 0.983 nan 8.290 nan 0.000 0.530 8 G N 0.702 109.258 108.800 -0.405 0.000 3.949 8 G HA2 0.512 4.471 3.960 -0.000 0.000 0.295 8 G HA3 0.512 4.471 3.960 -0.000 0.000 0.295 8 G C 0.126 174.781 174.900 -0.409 0.000 1.286 8 G CA 0.860 45.555 45.100 -0.676 0.000 1.171 8 G HN 0.724 nan 8.290 nan 0.000 0.586 9 D N -0.486 119.790 120.400 -0.206 0.000 2.723 9 D HA 0.588 5.227 4.640 -0.000 0.000 0.205 9 D C 2.140 178.384 176.300 -0.093 0.000 1.295 9 D CA 0.309 54.234 54.000 -0.126 0.000 1.112 9 D CB 0.481 41.184 40.800 -0.160 0.000 1.193 9 D HN -0.032 nan 8.370 nan 0.000 0.610 10 A N 0.181 122.937 122.820 -0.107 0.000 1.845 10 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 10 A C 2.086 179.635 177.584 -0.059 0.000 1.195 10 A CA 3.023 55.015 52.037 -0.075 0.000 0.616 10 A CB -1.355 17.591 19.000 -0.090 0.000 0.832 10 A HN 0.428 nan 8.150 nan 0.000 0.443 11 A N -0.749 122.035 122.820 -0.059 0.000 1.873 11 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 11 A C 2.459 180.008 177.584 -0.058 0.000 1.186 11 A CA 1.914 53.922 52.037 -0.048 0.000 0.616 11 A CB -1.479 17.502 19.000 -0.031 0.000 0.823 11 A HN 0.771 nan 8.150 nan 0.000 0.442 12 G N -0.718 108.038 108.800 -0.072 0.000 2.446 12 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 12 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 12 G C 1.415 176.247 174.900 -0.114 0.000 1.168 12 G CA 1.459 46.503 45.100 -0.092 0.000 0.771 12 G HN 0.354 nan 8.290 nan 0.000 0.551 13 M N 1.154 120.682 119.600 -0.119 0.000 2.419 13 M HA 0.148 4.628 4.480 -0.000 0.000 0.264 13 M C 2.623 178.881 176.300 -0.070 0.000 1.082 13 M CA 0.470 55.684 55.300 -0.143 0.000 1.119 13 M CB -0.842 31.670 32.600 -0.147 0.000 1.398 13 M HN 0.133 nan 8.290 nan 0.000 0.453 14 S N 1.347 117.017 115.700 -0.050 0.000 2.382 14 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 14 S C 2.157 176.715 174.600 -0.070 0.000 1.027 14 S CA 1.295 59.468 58.200 -0.045 0.000 0.991 14 S CB -0.308 62.871 63.200 -0.034 0.000 0.823 14 S HN 0.565 nan 8.310 nan 0.000 0.469 15 A N 1.775 124.545 122.820 -0.084 0.000 1.877 15 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 15 A C 2.392 179.888 177.584 -0.148 0.000 1.186 15 A CA 1.716 53.688 52.037 -0.109 0.000 0.620 15 A CB -1.220 17.718 19.000 -0.104 0.000 0.822 15 A HN 0.510 nan 8.150 nan 0.000 0.443 16 A N -0.782 121.950 122.820 -0.147 0.000 1.892 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 16 A C 2.167 179.657 177.584 -0.157 0.000 1.188 16 A CA 2.247 54.185 52.037 -0.164 0.000 0.631 16 A CB -0.524 18.365 19.000 -0.184 0.000 0.822 16 A HN 0.432 nan 8.150 nan 0.000 0.447 17 M N -0.606 118.910 119.600 -0.140 0.000 2.159 17 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 17 M C 2.215 178.426 176.300 -0.149 0.000 1.063 17 M CA 1.233 56.429 55.300 -0.172 0.000 1.110 17 M CB -1.423 31.079 32.600 -0.162 0.000 1.374 17 M HN 0.425 nan 8.290 nan 0.000 0.411 18 Q N 0.080 119.801 119.800 -0.131 0.000 2.050 18 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 18 Q C 2.267 178.175 176.000 -0.153 0.000 0.980 18 Q CA 1.424 57.156 55.803 -0.119 0.000 0.840 18 Q CB -0.533 28.142 28.738 -0.104 0.000 0.898 18 Q HN 0.542 nan 8.270 nan 0.000 0.424 19 I N -0.142 120.293 120.570 -0.226 0.000 2.179 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 19 I C 2.386 178.371 176.117 -0.220 0.000 1.088 19 I CA 0.719 61.818 61.300 -0.335 0.000 1.357 19 I CB -0.397 37.248 38.000 -0.592 0.000 1.051 19 I HN -0.045 nan 8.210 nan 0.000 0.409 20 V N 0.788 120.608 119.914 -0.158 0.000 2.332 20 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 20 V C 2.604 178.681 176.094 -0.029 0.000 1.055 20 V CA 1.937 64.198 62.300 -0.065 0.000 1.038 20 V CB -0.679 31.127 31.823 -0.027 0.000 0.651 20 V HN 0.359 nan 8.190 nan 0.000 0.450 21 R N -0.109 120.361 120.500 -0.050 0.000 2.115 21 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 21 R C 1.280 177.567 176.300 -0.021 0.000 1.100 21 R CA 1.565 57.652 56.100 -0.020 0.000 0.980 21 R CB -0.180 30.099 30.300 -0.034 0.000 0.875 21 R HN 0.593 nan 8.270 nan 0.000 0.445 22 N N -0.076 118.597 118.700 -0.046 0.000 2.234 22 N HA 0.013 4.752 4.740 -0.000 0.000 0.227 22 N C -1.215 174.278 175.510 -0.029 0.000 1.151 22 N CA -0.031 52.998 53.050 -0.035 0.000 0.865 22 N CB 0.875 39.336 38.487 -0.044 0.000 1.066 22 N HN -0.028 nan 8.380 nan 0.000 0.515 23 D N -0.288 120.096 120.400 -0.027 0.000 2.312 23 D HA 0.110 4.749 4.640 -0.000 0.000 0.229 23 D C -0.085 176.225 176.300 0.017 0.000 1.337 23 D CA -0.206 53.795 54.000 0.003 0.000 0.964 23 D CB 0.749 41.554 40.800 0.009 0.000 1.456 23 D HN -0.200 nan 8.370 nan 0.000 0.547 24 E N 1.041 121.257 120.200 0.026 0.000 2.274 24 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 24 E C 1.252 177.877 176.600 0.042 0.000 0.996 24 E CA 0.647 57.067 56.400 0.032 0.000 0.840 24 E CB 0.193 29.909 29.700 0.027 0.000 0.772 24 E HN 0.382 nan 8.360 nan 0.000 0.491 25 N N 0.238 118.970 118.700 0.053 0.000 2.446 25 N HA 0.037 4.777 4.740 -0.000 0.000 0.179 25 N C 0.141 175.704 175.510 0.087 0.000 1.054 25 N CA 0.446 53.532 53.050 0.061 0.000 0.905 25 N CB 0.105 38.626 38.487 0.056 0.000 0.973 25 N HN 0.037 nan 8.380 nan 0.000 0.448 26 A N 1.515 124.406 122.820 0.119 0.000 2.511 26 A HA 0.066 4.386 4.320 -0.000 0.000 0.242 26 A C 0.335 178.016 177.584 0.162 0.000 1.069 26 A CA -0.040 52.121 52.037 0.207 0.000 0.763 26 A CB -0.107 19.014 19.000 0.202 0.000 1.001 26 A HN 0.166 nan 8.150 nan 0.000 0.498 27 N N 2.123 120.939 118.700 0.193 0.000 2.527 27 N HA 0.390 5.130 4.740 -0.000 0.000 0.236 27 N C -1.166 174.451 175.510 0.178 0.000 0.999 27 N CA -0.225 52.907 53.050 0.138 0.000 0.935 27 N CB 0.873 39.416 38.487 0.094 0.000 1.132 27 N HN 0.258 nan 8.380 nan 0.000 0.511 28 V N 3.824 123.809 119.914 0.118 0.000 2.364 28 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 28 V C 0.009 176.117 176.094 0.022 0.000 1.036 28 V CA -0.772 61.577 62.300 0.082 0.000 0.880 28 V CB 1.220 33.046 31.823 0.005 0.000 0.991 28 V HN 0.332 nan 8.190 nan 0.000 0.460 29 V N 4.793 124.711 119.914 0.006 0.000 2.398 29 V HA 0.556 4.675 4.120 -0.000 0.000 0.286 29 V C 0.363 176.379 176.094 -0.131 0.000 1.026 29 V CA -0.373 61.874 62.300 -0.088 0.000 0.868 29 V CB 2.009 33.760 31.823 -0.119 0.000 0.982 29 V HN 1.010 nan 8.190 nan 0.000 0.443 30 T N 3.594 118.059 114.554 -0.148 0.000 2.829 30 T HA 0.782 5.132 4.350 -0.000 0.000 0.280 30 T C -0.813 173.807 174.700 -0.133 0.000 0.999 30 T CA -0.664 61.369 62.100 -0.112 0.000 0.983 30 T CB 1.339 70.191 68.868 -0.026 0.000 0.968 30 T HN 0.341 nan 8.240 nan 0.000 0.446 31 L N 2.418 123.546 121.223 -0.158 0.000 2.316 31 L HA 0.626 4.966 4.340 -0.000 0.000 0.280 31 L C -0.324 176.475 176.870 -0.118 0.000 1.006 31 L CA -0.785 53.953 54.840 -0.170 0.000 0.836 31 L CB 1.489 43.414 42.059 -0.223 0.000 1.221 31 L HN 0.707 nan 8.230 nan 0.000 0.418 32 E N 2.913 123.069 120.200 -0.074 0.000 2.210 32 E HA 0.208 4.558 4.350 -0.000 0.000 0.266 32 E C 0.270 176.839 176.600 -0.051 0.000 0.883 32 E CA -0.584 55.721 56.400 -0.159 0.000 0.761 32 E CB 1.932 31.362 29.700 -0.449 0.000 1.156 32 E HN 0.407 nan 8.360 nan 0.000 0.412 33 K N 2.710 123.065 120.400 -0.076 0.000 2.103 33 K HA 0.065 4.384 4.320 -0.000 0.000 0.204 33 K C 0.911 177.484 176.600 -0.045 0.000 1.052 33 K CA 1.191 57.447 56.287 -0.053 0.000 0.945 33 K CB -0.198 32.261 32.500 -0.068 0.000 0.722 33 K HN 0.576 nan 8.250 nan 0.000 0.443 34 G N 0.207 108.977 108.800 -0.050 0.000 2.504 34 G HA2 0.045 4.005 3.960 -0.000 0.000 0.257 34 G HA3 0.045 4.005 3.960 -0.000 0.000 0.257 34 G C -0.015 174.884 174.900 -0.002 0.000 1.451 34 G CA -0.301 44.777 45.100 -0.037 0.000 1.059 34 G HN 0.332 nan 8.290 nan 0.000 0.550 35 E N -1.289 118.913 120.200 0.005 0.000 2.562 35 E HA 0.220 4.570 4.350 -0.000 0.000 0.214 35 E C -0.255 176.405 176.600 0.100 0.000 0.979 35 E CA 0.035 56.471 56.400 0.059 0.000 1.002 35 E CB 0.880 30.602 29.700 0.037 0.000 1.048 35 E HN 0.244 nan 8.360 nan 0.000 0.488 36 I N 1.460 122.058 120.570 0.046 0.000 2.410 36 I HA 0.259 4.428 4.170 -0.000 0.000 0.286 36 I C -0.716 175.506 176.117 0.175 0.000 1.009 36 I CA -0.901 60.445 61.300 0.077 0.000 1.111 36 I CB 0.811 38.724 38.000 -0.145 0.000 1.262 36 I HN -0.124 nan 8.210 nan 0.000 0.443 37 Y N 3.078 123.476 120.300 0.164 0.000 2.326 37 Y HA 0.193 4.743 4.550 -0.000 0.000 0.324 37 Y C 1.250 177.351 175.900 0.336 0.000 1.291 37 Y CA -0.408 57.829 58.100 0.228 0.000 1.348 37 Y CB 1.083 39.691 38.460 0.247 0.000 1.294 37 Y HN 0.573 nan 8.280 nan 0.000 0.525 38 S N 1.528 117.472 115.700 0.406 0.000 3.461 38 S HA -0.235 4.235 4.470 -0.000 0.000 0.283 38 S C -1.018 173.754 174.600 0.285 0.000 0.830 38 S CA 0.875 59.260 58.200 0.310 0.000 1.374 38 S CB -2.072 61.399 63.200 0.453 0.000 1.264 38 S HN 0.633 nan 8.310 nan 0.000 0.466 39 Y N -1.970 118.383 120.300 0.089 0.000 2.605 39 Y HA 0.814 5.364 4.550 -0.000 0.000 0.343 39 Y C -0.430 175.498 175.900 0.047 0.000 1.036 39 Y CA -1.407 56.733 58.100 0.066 0.000 1.065 39 Y CB 1.126 39.621 38.460 0.058 0.000 1.288 39 Y HN 0.264 nan 8.280 nan 0.000 0.481 40 A N 2.267 125.134 122.820 0.078 0.000 2.582 40 A HA 0.272 4.592 4.320 -0.000 0.000 0.336 40 A C 0.426 178.036 177.584 0.044 0.000 1.445 40 A CA -0.657 51.377 52.037 -0.006 0.000 0.997 40 A CB -0.007 19.023 19.000 0.050 0.000 1.148 40 A HN 0.973 nan 8.150 nan 0.000 0.514 41 Q N 0.883 120.624 119.800 -0.098 0.000 2.181 41 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 41 Q C 2.082 178.117 176.000 0.058 0.000 0.980 41 Q CA 1.997 57.818 55.803 0.030 0.000 0.862 41 Q CB -0.492 28.220 28.738 -0.044 0.000 0.905 41 Q HN 1.086 nan 8.270 nan 0.000 0.429 42 C N -1.636 117.689 119.300 0.042 0.000 2.419 42 C HA 0.031 4.491 4.460 -0.000 0.000 0.281 42 C C 2.297 177.393 174.990 0.176 0.000 1.336 42 C CA 0.440 59.511 59.018 0.088 0.000 1.770 42 C CB -1.425 26.355 27.740 0.067 0.000 1.929 42 C HN 0.509 nan 8.230 nan 0.000 0.509 43 G N 0.356 109.254 108.800 0.164 0.000 2.880 43 G HA2 0.222 4.182 3.960 -0.000 0.000 0.209 43 G HA3 0.222 4.182 3.960 -0.000 0.000 0.209 43 G C 1.483 176.488 174.900 0.174 0.000 1.157 43 G CA 0.094 45.335 45.100 0.234 0.000 0.779 43 G HN 0.590 nan 8.290 nan 0.000 0.539 44 L N 0.752 122.029 121.223 0.091 0.000 2.012 44 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 44 L C 0.004 176.817 176.870 -0.095 0.000 1.073 44 L CA 1.335 56.187 54.840 0.019 0.000 0.748 44 L CB -1.211 40.866 42.059 0.030 0.000 0.891 44 L HN 0.114 nan 8.230 nan 0.000 0.431 45 P HA -0.175 nan 4.420 nan 0.000 0.220 45 P C 0.937 177.935 177.300 -0.503 0.000 1.148 45 P CA 1.496 64.322 63.100 -0.457 0.000 0.803 45 P CB -0.059 31.229 31.700 -0.686 0.000 0.782 46 Y N -2.257 118.013 120.300 -0.050 0.000 2.523 46 Y HA 0.022 4.572 4.550 -0.000 0.000 0.279 46 Y C 2.146 178.022 175.900 -0.040 0.000 1.139 46 Y CA -0.012 58.061 58.100 -0.045 0.000 1.296 46 Y CB -0.638 37.806 38.460 -0.027 0.000 1.045 46 Y HN -0.245 nan 8.280 nan 0.000 0.538 47 V N 0.022 119.971 119.914 0.058 0.000 2.446 47 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 47 V C 2.037 178.115 176.094 -0.027 0.000 1.039 47 V CA 1.524 63.838 62.300 0.024 0.000 1.045 47 V CB -0.341 31.495 31.823 0.022 0.000 0.681 47 V HN 0.366 nan 8.190 nan 0.000 0.459 48 I N 1.229 121.747 120.570 -0.086 0.000 2.361 48 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 48 I C 2.551 178.590 176.117 -0.129 0.000 1.133 48 I CA 1.768 62.989 61.300 -0.130 0.000 1.413 48 I CB -0.443 37.425 38.000 -0.221 0.000 1.073 48 I HN 0.458 nan 8.210 nan 0.000 0.424 49 S N 0.359 115.983 115.700 -0.126 0.000 2.481 49 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 49 S C 1.806 176.392 174.600 -0.024 0.000 0.996 49 S CA 0.668 58.817 58.200 -0.085 0.000 0.942 49 S CB 0.036 63.198 63.200 -0.063 0.000 0.768 49 S HN 0.627 nan 8.310 nan 0.000 0.520 50 G N 0.407 109.202 108.800 -0.008 0.000 2.175 50 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 50 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 50 G C 0.954 175.868 174.900 0.022 0.000 0.982 50 G CA 0.220 45.324 45.100 0.007 0.000 0.641 50 G HN 1.209 nan 8.290 nan 0.000 0.527 51 A N -0.643 122.203 122.820 0.043 0.000 1.969 51 A HA 0.539 4.858 4.320 -0.000 0.000 0.218 51 A C 1.151 178.758 177.584 0.039 0.000 1.169 51 A CA 1.331 53.397 52.037 0.048 0.000 0.635 51 A CB 0.004 19.056 19.000 0.086 0.000 0.810 51 A HN 0.786 nan 8.150 nan 0.000 0.445 52 I N -1.474 119.128 120.570 0.052 0.000 2.441 52 I HA 0.391 4.560 4.170 -0.000 0.000 0.295 52 I C 1.422 177.556 176.117 0.029 0.000 0.994 52 I CA -0.348 60.975 61.300 0.040 0.000 1.144 52 I CB 1.935 39.970 38.000 0.060 0.000 1.314 52 I HN 0.163 nan 8.210 nan 0.000 0.445 53 A N 4.433 127.265 122.820 0.020 0.000 1.873 53 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 53 A C 0.960 178.553 177.584 0.015 0.000 1.193 53 A CA 2.033 54.079 52.037 0.015 0.000 0.629 53 A CB -0.356 18.651 19.000 0.011 0.000 0.826 53 A HN 0.807 nan 8.150 nan 0.000 0.447 54 S N -4.615 111.096 115.700 0.018 0.000 2.615 54 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 54 S C 0.491 175.105 174.600 0.023 0.000 1.161 54 S CA 0.278 58.488 58.200 0.016 0.000 0.817 54 S CB 0.754 63.961 63.200 0.012 0.000 1.131 54 S HN 0.730 nan 8.310 nan 0.000 0.467 55 T N -1.837 112.728 114.554 0.018 0.000 2.962 55 T HA 0.022 4.372 4.350 -0.000 0.000 0.270 55 T C 1.271 175.990 174.700 0.032 0.000 1.088 55 T CA 1.365 63.480 62.100 0.025 0.000 1.127 55 T CB -0.646 68.223 68.868 0.002 0.000 0.883 55 T HN 0.694 nan 8.240 nan 0.000 0.493 56 E N 0.977 121.191 120.200 0.024 0.000 2.130 56 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 56 E C 1.818 178.441 176.600 0.039 0.000 0.998 56 E CA 0.887 57.303 56.400 0.028 0.000 0.806 56 E CB 0.031 29.742 29.700 0.019 0.000 0.738 56 E HN 0.316 nan 8.360 nan 0.000 0.459 57 K N 0.050 120.472 120.400 0.038 0.000 2.515 57 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 57 K C 1.724 178.357 176.600 0.055 0.000 1.038 57 K CA 0.532 56.842 56.287 0.038 0.000 0.967 57 K CB 0.071 32.590 32.500 0.031 0.000 0.780 57 K HN 0.301 nan 8.250 nan 0.000 0.483 58 L N 0.353 121.623 121.223 0.078 0.000 2.529 58 L HA 0.197 4.537 4.340 -0.000 0.000 0.223 58 L C 0.795 177.755 176.870 0.149 0.000 1.113 58 L CA -0.135 54.774 54.840 0.116 0.000 0.861 58 L CB 0.027 42.179 42.059 0.155 0.000 1.012 58 L HN -0.032 nan 8.230 nan 0.000 0.461 59 I N 0.717 121.365 120.570 0.129 0.000 2.517 59 I HA -0.005 4.164 4.170 -0.000 0.000 0.285 59 I C 1.322 177.500 176.117 0.102 0.000 1.106 59 I CA -0.086 61.301 61.300 0.145 0.000 1.402 59 I CB 1.469 39.537 38.000 0.113 0.000 1.399 59 I HN 0.063 nan 8.210 nan 0.000 0.535 60 A N 6.947 129.835 122.820 0.114 0.000 1.943 60 A HA 0.149 4.468 4.320 -0.000 0.000 0.213 60 A C 1.138 178.740 177.584 0.030 0.000 1.181 60 A CA 0.664 52.742 52.037 0.068 0.000 0.653 60 A CB 0.216 19.258 19.000 0.071 0.000 0.833 60 A HN 0.734 nan 8.150 nan 0.000 0.451 61 R N -0.158 120.369 120.500 0.044 0.000 2.535 61 R HA 0.267 4.607 4.340 -0.000 0.000 0.274 61 R C -1.671 174.581 176.300 -0.079 0.000 1.090 61 R CA -0.672 55.348 56.100 -0.134 0.000 0.930 61 R CB 0.889 30.948 30.300 -0.402 0.000 1.223 61 R HN 0.287 nan 8.270 nan 0.000 0.441 62 N N 1.775 120.387 118.700 -0.147 0.000 2.525 62 N HA -0.009 4.731 4.740 -0.000 0.000 0.271 62 N C 0.913 176.415 175.510 -0.014 0.000 1.194 62 N CA 0.045 53.073 53.050 -0.036 0.000 0.964 62 N CB 1.870 40.326 38.487 -0.050 0.000 1.126 62 N HN 0.425 nan 8.380 nan 0.000 0.452 63 V N 3.197 123.176 119.914 0.107 0.000 2.490 63 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 63 V C 2.323 178.420 176.094 0.005 0.000 1.061 63 V CA 1.923 64.244 62.300 0.034 0.000 1.064 63 V CB -0.276 31.471 31.823 -0.127 0.000 0.670 63 V HN 0.699 nan 8.190 nan 0.000 0.461 64 K N -0.888 119.501 120.400 -0.018 0.000 2.057 64 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 64 K C 2.062 178.624 176.600 -0.062 0.000 1.049 64 K CA 2.004 58.270 56.287 -0.035 0.000 0.931 64 K CB -0.307 32.173 32.500 -0.034 0.000 0.714 64 K HN 0.579 nan 8.250 nan 0.000 0.440 65 T N 0.724 115.210 114.554 -0.113 0.000 2.708 65 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 65 T C 1.481 176.120 174.700 -0.102 0.000 1.037 65 T CA 1.537 63.527 62.100 -0.182 0.000 1.146 65 T CB -0.375 68.333 68.868 -0.266 0.000 0.865 65 T HN 0.116 nan 8.240 nan 0.000 0.435 66 F N 1.634 121.619 119.950 0.058 0.000 2.095 66 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 66 F C 2.594 178.411 175.800 0.029 0.000 1.104 66 F CA 1.085 59.141 58.000 0.093 0.000 1.232 66 F CB -0.503 38.449 39.000 -0.081 0.000 0.987 66 F HN 0.027 nan 8.300 nan 0.000 0.475 67 R N -0.083 120.493 120.500 0.127 0.000 2.057 67 R HA -0.114 4.225 4.340 -0.000 0.000 0.229 67 R C 1.863 178.167 176.300 0.006 0.000 1.136 67 R CA 1.634 57.758 56.100 0.040 0.000 0.952 67 R CB -0.548 29.747 30.300 -0.008 0.000 0.848 67 R HN 0.204 nan 8.270 nan 0.000 0.430 68 D N 0.206 120.584 120.400 -0.036 0.000 2.103 68 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 68 D C 1.710 177.935 176.300 -0.126 0.000 0.978 68 D CA 1.191 55.148 54.000 -0.072 0.000 0.829 68 D CB -0.026 40.725 40.800 -0.081 0.000 0.981 68 D HN 0.098 nan 8.370 nan 0.000 0.464 69 K N -0.743 119.517 120.400 -0.233 0.000 2.137 69 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 69 K C 1.264 177.584 176.600 -0.468 0.000 1.052 69 K CA 0.675 56.693 56.287 -0.448 0.000 0.961 69 K CB 0.127 32.173 32.500 -0.758 0.000 0.741 69 K HN 0.184 nan 8.250 nan 0.000 0.452 70 Y N -0.923 119.378 120.300 0.001 0.000 2.444 70 Y HA 0.245 4.794 4.550 -0.000 0.000 0.249 70 Y C 1.101 177.016 175.900 0.026 0.000 1.134 70 Y CA -0.015 58.101 58.100 0.026 0.000 1.261 70 Y CB 1.302 39.808 38.460 0.077 0.000 1.143 70 Y HN 0.249 nan 8.280 nan 0.000 0.523 71 G N 1.729 110.597 108.800 0.114 0.000 2.203 71 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 71 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 71 G C -0.008 174.935 174.900 0.073 0.000 1.012 71 G CA 0.153 45.294 45.100 0.069 0.000 0.749 71 G HN 0.347 nan 8.290 nan 0.000 0.512 72 I N 0.407 121.037 120.570 0.100 0.000 2.529 72 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 72 I C 0.536 176.651 176.117 -0.004 0.000 1.082 72 I CA -0.354 60.973 61.300 0.045 0.000 1.406 72 I CB 0.923 38.947 38.000 0.040 0.000 1.405 72 I HN -0.005 nan 8.210 nan 0.000 0.548 73 D N 6.490 126.873 120.400 -0.029 0.000 2.551 73 D HA 0.237 4.877 4.640 -0.000 0.000 0.223 73 D C -0.129 176.097 176.300 -0.123 0.000 1.144 73 D CA -0.177 53.787 54.000 -0.060 0.000 1.025 73 D CB 0.165 40.944 40.800 -0.035 0.000 1.085 73 D HN 0.528 nan 8.370 nan 0.000 0.506 74 A N 4.190 126.915 122.820 -0.158 0.000 2.350 74 A HA 0.297 4.617 4.320 -0.000 0.000 0.293 74 A C 0.303 177.764 177.584 -0.205 0.000 1.231 74 A CA -0.400 51.483 52.037 -0.255 0.000 0.883 74 A CB 0.300 18.971 19.000 -0.548 0.000 1.133 74 A HN 0.214 nan 8.150 nan 0.000 0.533 75 K N 2.105 122.417 120.400 -0.147 0.000 2.159 75 K HA 0.505 4.825 4.320 -0.000 0.000 0.266 75 K C -0.047 176.574 176.600 0.035 0.000 0.975 75 K CA -0.433 55.713 56.287 -0.236 0.000 0.865 75 K CB 1.769 33.839 32.500 -0.717 0.000 1.087 75 K HN 0.596 nan 8.250 nan 0.000 0.446 76 V N -0.878 119.103 119.914 0.111 0.000 2.850 76 V HA 0.503 4.623 4.120 -0.000 0.000 0.315 76 V C 0.443 176.676 176.094 0.232 0.000 1.064 76 V CA -0.987 61.437 62.300 0.207 0.000 0.979 76 V CB 1.252 33.191 31.823 0.194 0.000 1.039 76 V HN 0.847 nan 8.190 nan 0.000 0.452 77 R N -0.517 120.036 120.500 0.088 0.000 3.863 77 R HA -0.184 4.155 4.340 -0.000 0.000 0.313 77 R C -0.770 175.463 176.300 -0.113 0.000 1.202 77 R CA 1.196 57.236 56.100 -0.099 0.000 0.852 77 R CB -2.312 27.783 30.300 -0.341 0.000 1.292 77 R HN 0.981 nan 8.270 nan 0.000 0.519 78 H N 0.611 119.643 119.070 -0.063 0.000 2.690 78 H HA 0.239 4.795 4.556 -0.000 0.000 0.280 78 H C -0.244 175.069 175.328 -0.025 0.000 1.138 78 H CA -0.499 55.564 56.048 0.025 0.000 1.241 78 H CB 0.865 30.665 29.762 0.063 0.000 1.394 78 H HN 0.140 nan 8.280 nan 0.000 0.489 79 E N 3.661 123.871 120.200 0.016 0.000 2.130 79 E HA 0.234 4.584 4.350 -0.000 0.000 0.284 79 E C -0.572 175.998 176.600 -0.049 0.000 1.018 79 E CA -0.714 55.656 56.400 -0.049 0.000 0.817 79 E CB 0.877 30.540 29.700 -0.063 0.000 1.078 79 E HN 0.290 nan 8.360 nan 0.000 0.396 80 V N 4.590 124.403 119.914 -0.169 0.000 2.555 80 V HA 0.020 4.140 4.120 -0.000 0.000 0.286 80 V C 1.348 177.282 176.094 -0.266 0.000 1.044 80 V CA 0.612 62.795 62.300 -0.195 0.000 1.026 80 V CB 1.044 32.658 31.823 -0.348 0.000 0.981 80 V HN 0.925 nan 8.190 nan 0.000 0.480 81 T N 0.822 115.380 114.554 0.008 0.000 2.969 81 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 81 T C 0.290 175.130 174.700 0.233 0.000 1.021 81 T CA -0.016 62.139 62.100 0.092 0.000 1.003 81 T CB 0.205 69.120 68.868 0.079 0.000 1.040 81 T HN 0.723 nan 8.240 nan 0.000 0.492 82 K N -0.090 120.497 120.400 0.312 0.000 2.597 82 K HA 0.624 4.943 4.320 -0.000 0.000 0.282 82 K C -2.390 174.498 176.600 0.480 0.000 0.975 82 K CA -0.972 55.531 56.287 0.360 0.000 0.867 82 K CB 1.908 34.493 32.500 0.142 0.000 1.465 82 K HN -0.062 nan 8.250 nan 0.000 0.417 83 V N 1.346 121.502 119.914 0.403 0.000 2.588 83 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 83 V C -1.267 175.034 176.094 0.344 0.000 1.042 83 V CA -0.628 61.917 62.300 0.408 0.000 0.877 83 V CB 1.754 33.765 31.823 0.315 0.000 0.996 83 V HN 0.864 nan 8.190 nan 0.000 0.425 84 D N 2.981 123.630 120.400 0.415 0.000 2.443 84 D HA 0.173 4.812 4.640 -0.000 0.000 0.221 84 D C 1.250 177.695 176.300 0.242 0.000 1.097 84 D CA 0.029 54.208 54.000 0.297 0.000 0.865 84 D CB 1.906 42.918 40.800 0.353 0.000 1.034 84 D HN 0.728 nan 8.370 nan 0.000 0.511 85 T N 0.734 115.409 114.554 0.201 0.000 2.995 85 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 85 T C 1.252 176.017 174.700 0.108 0.000 1.091 85 T CA 0.557 62.782 62.100 0.208 0.000 1.128 85 T CB 0.312 69.278 68.868 0.163 0.000 0.891 85 T HN 0.215 nan 8.240 nan 0.000 0.492 86 E N 1.864 122.108 120.200 0.073 0.000 2.051 86 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 86 E C 2.136 178.735 176.600 -0.002 0.000 0.979 86 E CA 0.887 57.306 56.400 0.032 0.000 0.803 86 E CB -0.107 29.612 29.700 0.032 0.000 0.761 86 E HN 0.569 nan 8.360 nan 0.000 0.451 87 K N 0.692 121.099 120.400 0.013 0.000 2.366 87 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 87 K C 0.025 176.548 176.600 -0.127 0.000 1.044 87 K CA 0.134 56.407 56.287 -0.023 0.000 0.973 87 K CB 0.134 32.656 32.500 0.037 0.000 0.767 87 K HN 0.007 nan 8.250 nan 0.000 0.475 88 K N 0.751 121.037 120.400 -0.191 0.000 3.239 88 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 88 K C -0.905 175.408 176.600 -0.478 0.000 1.049 88 K CA 0.511 56.394 56.287 -0.674 0.000 0.769 88 K CB -1.665 30.296 32.500 -0.899 0.000 1.305 88 K HN 0.223 nan 8.250 nan 0.000 0.469 89 I N 0.436 120.986 120.570 -0.032 0.000 2.533 89 I HA 0.304 4.473 4.170 -0.000 0.000 0.290 89 I C 0.047 176.215 176.117 0.086 0.000 1.056 89 I CA -1.304 59.980 61.300 -0.026 0.000 1.057 89 I CB 2.246 40.114 38.000 -0.220 0.000 1.240 89 I HN -0.194 nan 8.210 nan 0.000 0.423 90 V N 6.103 126.079 119.914 0.102 0.000 2.483 90 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 90 V C -1.069 175.050 176.094 0.041 0.000 1.035 90 V CA -0.579 61.837 62.300 0.194 0.000 0.896 90 V CB 1.396 33.387 31.823 0.281 0.000 0.986 90 V HN 0.401 nan 8.190 nan 0.000 0.447 91 Y N 2.827 123.288 120.300 0.268 0.000 2.334 91 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 91 Y C 0.389 176.423 175.900 0.224 0.000 0.960 91 Y CA -0.521 57.712 58.100 0.220 0.000 1.164 91 Y CB 1.702 40.243 38.460 0.136 0.000 1.155 91 Y HN 0.700 nan 8.280 nan 0.000 0.478 92 A N 3.050 126.126 122.820 0.427 0.000 2.342 92 A HA 0.609 4.929 4.320 -0.000 0.000 0.323 92 A C -0.858 176.882 177.584 0.260 0.000 1.125 92 A CA -0.829 51.428 52.037 0.367 0.000 0.785 92 A CB 1.143 20.481 19.000 0.563 0.000 1.221 92 A HN 0.741 nan 8.150 nan 0.000 0.463 93 E N 1.808 122.085 120.200 0.128 0.000 2.151 93 E HA 0.190 4.539 4.350 -0.000 0.000 0.275 93 E C -0.780 175.834 176.600 0.023 0.000 0.936 93 E CA -0.582 55.845 56.400 0.045 0.000 0.777 93 E CB 0.599 30.311 29.700 0.021 0.000 1.108 93 E HN 0.802 nan 8.360 nan 0.000 0.401 94 H N 3.957 122.990 119.070 -0.062 0.000 2.975 94 H HA -0.024 4.532 4.556 -0.000 0.000 0.303 94 H C 0.842 176.160 175.328 -0.017 0.000 1.023 94 H CA 1.121 57.135 56.048 -0.057 0.000 1.473 94 H CB 1.108 30.903 29.762 0.055 0.000 1.498 94 H HN 0.740 nan 8.280 nan 0.000 0.549 95 T N 2.178 116.586 114.554 -0.243 0.000 2.977 95 T HA -0.096 4.254 4.350 -0.000 0.000 0.271 95 T C 1.410 176.111 174.700 0.002 0.000 1.105 95 T CA 0.770 62.809 62.100 -0.102 0.000 1.116 95 T CB 0.295 69.088 68.868 -0.125 0.000 0.878 95 T HN 0.434 nan 8.240 nan 0.000 0.509 96 K N 1.248 121.720 120.400 0.121 0.000 2.216 96 K HA 0.123 4.443 4.320 -0.000 0.000 0.207 96 K C 2.757 179.476 176.600 0.198 0.000 1.041 96 K CA 1.514 57.916 56.287 0.191 0.000 0.966 96 K CB -1.097 31.547 32.500 0.240 0.000 0.955 96 K HN 0.579 nan 8.250 nan 0.000 0.468 97 T N -0.136 114.597 114.554 0.300 0.000 3.055 97 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 97 T C 0.669 175.405 174.700 0.060 0.000 1.111 97 T CA 0.453 62.612 62.100 0.099 0.000 1.118 97 T CB 0.002 68.853 68.868 -0.028 0.000 0.909 97 T HN 0.055 nan 8.240 nan 0.000 0.501 98 K N 0.100 120.557 120.400 0.094 0.000 3.500 98 K HA -0.121 4.199 4.320 -0.000 0.000 0.313 98 K C -0.770 175.800 176.600 -0.050 0.000 1.338 98 K CA 1.041 57.342 56.287 0.023 0.000 0.963 98 K CB -2.218 30.285 32.500 0.006 0.000 1.267 98 K HN 0.521 nan 8.250 nan 0.000 0.448 99 D N 0.409 120.749 120.400 -0.099 0.000 2.399 99 D HA 0.191 4.830 4.640 -0.000 0.000 0.241 99 D C 0.189 176.175 176.300 -0.523 0.000 1.133 99 D CA -0.001 53.804 54.000 -0.324 0.000 0.890 99 D CB 0.820 41.371 40.800 -0.415 0.000 1.201 99 D HN -0.169 nan 8.370 nan 0.000 0.432 100 V N 2.893 122.457 119.914 -0.582 0.000 2.435 100 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 100 V C -0.456 175.272 176.094 -0.611 0.000 1.030 100 V CA -0.638 61.414 62.300 -0.414 0.000 0.881 100 V CB 0.677 32.421 31.823 -0.131 0.000 0.983 100 V HN 0.306 nan 8.190 nan 0.000 0.445 101 F N 1.944 121.917 119.950 0.039 0.000 2.520 101 F HA 0.573 5.100 4.527 -0.000 0.000 0.322 101 F C 0.388 175.996 175.800 -0.319 0.000 1.103 101 F CA -0.842 57.076 58.000 -0.137 0.000 0.926 101 F CB 1.702 40.658 39.000 -0.073 0.000 1.154 101 F HN 0.409 nan 8.300 nan 0.000 0.453 102 E N 2.180 122.164 120.200 -0.360 0.000 2.204 102 E HA 0.589 4.938 4.350 -0.000 0.000 0.276 102 E C -1.617 174.526 176.600 -0.761 0.000 0.974 102 E CA -0.699 55.429 56.400 -0.453 0.000 0.815 102 E CB 1.788 31.305 29.700 -0.306 0.000 1.119 102 E HN 0.374 nan 8.360 nan 0.000 0.393 103 F N 1.045 120.967 119.950 -0.047 0.000 2.579 103 F HA 0.184 4.711 4.527 -0.000 0.000 0.325 103 F C 0.188 175.996 175.800 0.013 0.000 1.162 103 F CA -0.937 57.071 58.000 0.014 0.000 0.946 103 F CB 1.794 40.830 39.000 0.059 0.000 1.211 103 F HN 0.257 nan 8.300 nan 0.000 0.447 104 S N 3.300 119.076 115.700 0.127 0.000 2.585 104 S HA 0.724 5.194 4.470 -0.000 0.000 0.277 104 S C -0.997 173.679 174.600 0.127 0.000 1.241 104 S CA -0.397 57.831 58.200 0.047 0.000 1.041 104 S CB 0.845 64.015 63.200 -0.051 0.000 0.987 104 S HN 0.585 nan 8.310 nan 0.000 0.512 105 Y N -0.224 120.091 120.300 0.024 0.000 2.536 105 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 105 Y C 0.028 175.908 175.900 -0.034 0.000 1.000 105 Y CA -1.226 56.874 58.100 0.000 0.000 1.051 105 Y CB 0.910 39.387 38.460 0.028 0.000 1.259 105 Y HN 0.459 nan 8.280 nan 0.000 0.468 106 D N 1.187 121.614 120.400 0.044 0.000 2.201 106 D HA 0.096 4.736 4.640 -0.000 0.000 0.209 106 D C -0.040 176.371 176.300 0.185 0.000 0.961 106 D CA 0.993 54.984 54.000 -0.015 0.000 0.861 106 D CB 0.316 41.032 40.800 -0.141 0.000 0.997 106 D HN 0.553 nan 8.370 nan 0.000 0.486 107 R N 0.083 120.691 120.500 0.180 0.000 2.628 107 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 107 R C -1.349 175.008 176.300 0.095 0.000 0.980 107 R CA -0.777 55.458 56.100 0.225 0.000 0.891 107 R CB 2.466 32.815 30.300 0.082 0.000 1.188 107 R HN -0.079 nan 8.270 nan 0.000 0.450 108 L N 3.429 124.599 121.223 -0.089 0.000 2.346 108 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 108 L C -1.725 175.119 176.870 -0.044 0.000 1.006 108 L CA -0.844 53.798 54.840 -0.331 0.000 0.817 108 L CB 1.762 43.249 42.059 -0.953 0.000 1.272 108 L HN 0.552 nan 8.230 nan 0.000 0.421 109 L N 5.700 126.898 121.223 -0.042 0.000 2.362 109 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 109 L C -1.178 175.701 176.870 0.015 0.000 0.998 109 L CA -0.129 54.728 54.840 0.027 0.000 0.820 109 L CB 1.566 43.624 42.059 -0.001 0.000 1.270 109 L HN 0.577 nan 8.230 nan 0.000 0.415 110 I N 5.392 125.991 120.570 0.048 0.000 2.321 110 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 110 I C 0.316 176.467 176.117 0.057 0.000 0.998 110 I CA -0.034 61.310 61.300 0.074 0.000 1.227 110 I CB 1.689 39.744 38.000 0.091 0.000 1.368 110 I HN 0.803 nan 8.210 nan 0.000 0.466 111 A N 3.375 126.223 122.820 0.046 0.000 3.045 111 A HA 0.246 4.566 4.320 -0.000 0.000 0.244 111 A C 0.870 178.466 177.584 0.020 0.000 0.917 111 A CA -0.274 51.776 52.037 0.020 0.000 1.075 111 A CB -0.383 18.607 19.000 -0.017 0.000 1.202 111 A HN 0.723 nan 8.150 nan 0.000 0.486 112 T N -3.010 111.585 114.554 0.068 0.000 3.148 112 T HA 0.427 4.777 4.350 -0.000 0.000 0.253 112 T C 1.366 176.105 174.700 0.066 0.000 1.134 112 T CA 1.023 63.166 62.100 0.073 0.000 1.051 112 T CB -0.288 68.686 68.868 0.178 0.000 0.959 112 T HN 2.003 nan 8.240 nan 0.000 0.525 113 G N 1.491 110.330 108.800 0.066 0.000 2.575 113 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.267 113 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.267 113 G C -0.109 174.849 174.900 0.097 0.000 1.264 113 G CA 0.339 45.482 45.100 0.071 0.000 0.935 113 G HN 1.488 nan 8.290 nan 0.000 0.568 114 V N -2.053 117.918 119.914 0.095 0.000 3.019 114 V HA 1.001 5.121 4.120 -0.000 0.000 0.317 114 V C 0.151 176.293 176.094 0.081 0.000 1.094 114 V CA -0.158 62.204 62.300 0.104 0.000 1.000 114 V CB 1.762 33.665 31.823 0.134 0.000 1.060 114 V HN 1.590 nan 8.190 nan 0.000 0.443 115 R N 1.235 121.781 120.500 0.077 0.000 2.740 115 R HA 0.743 5.083 4.340 -0.000 0.000 0.282 115 R C -2.994 173.345 176.300 0.065 0.000 0.969 115 R CA -1.970 54.170 56.100 0.067 0.000 0.918 115 R CB 1.966 32.301 30.300 0.059 0.000 1.175 115 R HN 0.545 nan 8.270 nan 0.000 0.464 116 P HA -0.011 nan 4.420 nan 0.000 0.268 116 P C -0.333 176.998 177.300 0.052 0.000 1.205 116 P CA -0.333 62.807 63.100 0.065 0.000 0.771 116 P CB 0.873 32.618 31.700 0.076 0.000 0.858 117 V N 4.550 124.490 119.914 0.043 0.000 2.461 117 V HA 0.211 4.330 4.120 -0.000 0.000 0.275 117 V C 0.634 176.728 176.094 -0.000 0.000 1.047 117 V CA -0.069 62.237 62.300 0.009 0.000 0.955 117 V CB 0.735 32.553 31.823 -0.008 0.000 0.988 117 V HN 0.536 nan 8.190 nan 0.000 0.471 118 M N 9.055 128.638 119.600 -0.028 0.000 2.036 118 M HA 0.540 5.020 4.480 -0.000 0.000 0.337 118 M C -2.528 173.650 176.300 -0.204 0.000 1.012 118 M CA -2.021 53.251 55.300 -0.047 0.000 0.962 118 M CB 0.977 33.597 32.600 0.033 0.000 1.423 118 M HN 0.329 nan 8.290 nan 0.000 0.405 119 P HA 0.010 nan 4.420 nan 0.000 0.269 119 P C -0.525 176.398 177.300 -0.628 0.000 1.211 119 P CA 0.086 62.730 63.100 -0.761 0.000 0.781 119 P CB 0.491 31.235 31.700 -1.595 0.000 0.877 120 E N 0.817 120.735 120.200 -0.470 0.000 2.545 120 E HA 0.002 4.352 4.350 -0.000 0.000 0.271 120 E C -0.221 176.300 176.600 -0.133 0.000 1.508 120 E CA 0.164 56.430 56.400 -0.223 0.000 1.774 120 E CB -0.199 29.420 29.700 -0.134 0.000 1.460 120 E HN 0.424 nan 8.360 nan 0.000 0.449 121 W N 1.495 122.763 121.300 -0.053 0.000 2.190 121 W HA 0.094 4.754 4.660 0.000 0.000 0.330 121 W C 1.196 177.668 176.519 -0.079 0.000 1.299 121 W CA -0.864 56.401 57.345 -0.133 0.000 1.215 121 W CB 0.020 29.278 29.460 -0.338 0.000 1.147 121 W HN 0.190 nan 8.180 nan 0.000 0.563 122 E N 0.780 121.070 120.200 0.150 0.000 2.502 122 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 122 E C 1.222 177.906 176.600 0.139 0.000 0.974 122 E CA 1.436 57.896 56.400 0.099 0.000 0.936 122 E CB 0.149 29.877 29.700 0.047 0.000 0.926 122 E HN 0.734 nan 8.360 nan 0.000 0.459 123 G N 4.543 113.451 108.800 0.180 0.000 2.195 123 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.246 123 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.246 123 G C 0.990 176.123 174.900 0.388 0.000 0.984 123 G CA 0.459 45.718 45.100 0.266 0.000 0.633 123 G HN 0.709 nan 8.290 nan 0.000 0.525 124 R N 0.387 121.141 120.500 0.423 0.000 2.196 124 R HA -0.180 4.160 4.340 -0.000 0.000 0.259 124 R C 1.438 177.844 176.300 0.178 0.000 1.154 124 R CA 2.206 58.532 56.100 0.376 0.000 0.976 124 R CB -0.288 30.152 30.300 0.233 0.000 0.888 124 R HN 0.508 nan 8.270 nan 0.000 0.453 125 D N -0.078 120.392 120.400 0.116 0.000 2.349 125 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 125 D C 0.208 176.513 176.300 0.009 0.000 1.063 125 D CA 0.109 54.136 54.000 0.045 0.000 0.847 125 D CB 0.177 41.003 40.800 0.043 0.000 0.933 125 D HN 0.183 nan 8.370 nan 0.000 0.513 126 L N 1.823 123.054 121.223 0.014 0.000 2.485 126 L HA -0.015 4.325 4.340 -0.000 0.000 0.275 126 L C 1.011 177.826 176.870 -0.091 0.000 1.207 126 L CA -0.067 54.760 54.840 -0.021 0.000 0.855 126 L CB 0.454 42.511 42.059 -0.002 0.000 1.114 126 L HN -0.211 nan 8.230 nan 0.000 0.485 127 Q N 2.291 122.047 119.800 -0.073 0.000 2.300 127 Q HA 0.107 4.447 4.340 -0.000 0.000 0.280 127 Q C 1.062 176.982 176.000 -0.134 0.000 1.033 127 Q CA 0.984 56.728 55.803 -0.098 0.000 0.903 127 Q CB 0.856 29.572 28.738 -0.036 0.000 1.195 127 Q HN 0.951 nan 8.270 nan 0.000 0.386 128 G N 1.434 110.092 108.800 -0.236 0.000 2.176 128 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 128 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 128 G C -0.064 174.632 174.900 -0.340 0.000 0.986 128 G CA -0.033 44.966 45.100 -0.168 0.000 0.643 128 G HN 0.448 nan 8.290 nan 0.000 0.522 129 V N 3.332 122.944 119.914 -0.503 0.000 2.383 129 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 129 V C 0.056 175.863 176.094 -0.477 0.000 1.036 129 V CA -0.606 61.428 62.300 -0.444 0.000 0.889 129 V CB 1.199 32.769 31.823 -0.422 0.000 0.985 129 V HN 0.358 nan 8.190 nan 0.000 0.459 130 H N 4.833 123.873 119.070 -0.049 0.000 2.717 130 H HA 0.593 5.149 4.556 -0.000 0.000 0.366 130 H C -0.769 174.588 175.328 0.048 0.000 1.132 130 H CA -0.581 55.476 56.048 0.015 0.000 1.180 130 H CB 2.432 32.218 29.762 0.039 0.000 1.678 130 H HN 0.423 nan 8.280 nan 0.000 0.537 131 L N 1.995 123.330 121.223 0.186 0.000 2.352 131 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 131 L C -0.507 176.444 176.870 0.135 0.000 1.034 131 L CA -1.059 53.869 54.840 0.146 0.000 0.806 131 L CB 1.283 43.409 42.059 0.113 0.000 1.244 131 L HN 0.200 nan 8.230 nan 0.000 0.447 132 L N 1.945 123.231 121.223 0.106 0.000 2.345 132 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 132 L C -0.146 176.770 176.870 0.076 0.000 0.999 132 L CA 0.197 55.084 54.840 0.078 0.000 0.849 132 L CB 1.002 43.093 42.059 0.055 0.000 1.220 132 L HN 0.593 nan 8.230 nan 0.000 0.422 133 K N 1.611 122.061 120.400 0.083 0.000 2.665 133 K HA 0.325 4.645 4.320 -0.000 0.000 0.197 133 K C 0.265 176.954 176.600 0.149 0.000 1.463 133 K CA 1.116 57.463 56.287 0.100 0.000 1.107 133 K CB 0.493 33.049 32.500 0.092 0.000 1.584 133 K HN 0.620 nan 8.250 nan 0.000 0.558 134 T N -2.016 112.607 114.554 0.115 0.000 2.938 134 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 134 T C 1.439 176.136 174.700 -0.005 0.000 1.028 134 T CA -0.671 61.481 62.100 0.087 0.000 1.005 134 T CB 0.976 69.847 68.868 0.006 0.000 1.157 134 T HN -0.008 nan 8.240 nan 0.000 0.550 135 I N 1.107 121.567 120.570 -0.185 0.000 2.179 135 I HA -0.008 4.162 4.170 -0.000 0.000 0.242 135 I C -0.781 175.285 176.117 -0.085 0.000 1.088 135 I CA 0.844 62.055 61.300 -0.148 0.000 1.357 135 I CB -0.910 36.935 38.000 -0.257 0.000 1.051 135 I HN 0.542 nan 8.210 nan 0.000 0.409 136 P HA -0.160 nan 4.420 nan 0.000 0.216 136 P C 0.956 178.252 177.300 -0.006 0.000 1.150 136 P CA 1.435 64.512 63.100 -0.038 0.000 0.837 136 P CB -0.062 31.619 31.700 -0.032 0.000 0.786 137 D N -0.515 119.889 120.400 0.006 0.000 2.092 137 D HA -0.169 4.470 4.640 -0.000 0.000 0.193 137 D C 2.056 178.355 176.300 -0.001 0.000 0.994 137 D CA 1.802 55.823 54.000 0.035 0.000 0.828 137 D CB -0.950 39.882 40.800 0.053 0.000 0.963 137 D HN 0.045 nan 8.370 nan 0.000 0.450 138 A N 1.444 124.255 122.820 -0.015 0.000 1.883 138 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 138 A C 2.043 179.595 177.584 -0.053 0.000 1.186 138 A CA 1.593 53.606 52.037 -0.040 0.000 0.624 138 A CB -0.424 18.561 19.000 -0.025 0.000 0.822 138 A HN 0.108 nan 8.150 nan 0.000 0.444 139 E N -0.191 119.989 120.200 -0.034 0.000 2.110 139 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 139 E C 2.180 178.766 176.600 -0.024 0.000 0.988 139 E CA 0.976 57.361 56.400 -0.025 0.000 0.804 139 E CB -0.381 29.311 29.700 -0.015 0.000 0.745 139 E HN 0.605 nan 8.360 nan 0.000 0.458 140 R N 0.296 120.788 120.500 -0.014 0.000 2.096 140 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 140 R C 2.539 178.749 176.300 -0.149 0.000 1.127 140 R CA 0.853 56.965 56.100 0.020 0.000 0.968 140 R CB -0.274 30.112 30.300 0.144 0.000 0.861 140 R HN 0.204 nan 8.270 nan 0.000 0.440 141 I N 0.713 121.083 120.570 -0.334 0.000 2.252 141 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 141 I C 2.120 178.139 176.117 -0.163 0.000 1.102 141 I CA 1.235 62.254 61.300 -0.469 0.000 1.385 141 I CB -0.206 37.619 38.000 -0.292 0.000 1.064 141 I HN 0.148 nan 8.210 nan 0.000 0.414 142 L N 0.358 121.528 121.223 -0.088 0.000 2.141 142 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 142 L C 2.525 179.390 176.870 -0.008 0.000 1.094 142 L CA 1.086 55.908 54.840 -0.031 0.000 0.763 142 L CB -0.419 41.625 42.059 -0.026 0.000 0.908 142 L HN 0.114 nan 8.230 nan 0.000 0.437 143 K N -0.210 120.186 120.400 -0.006 0.000 2.057 143 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 143 K C 2.023 178.647 176.600 0.040 0.000 1.049 143 K CA 1.707 58.008 56.287 0.022 0.000 0.931 143 K CB -0.271 32.251 32.500 0.037 0.000 0.714 143 K HN 0.146 nan 8.250 nan 0.000 0.440 144 T N 1.034 115.620 114.554 0.053 0.000 2.746 144 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 144 T C 1.671 176.405 174.700 0.056 0.000 1.039 144 T CA 1.432 63.584 62.100 0.088 0.000 1.142 144 T CB -0.193 68.787 68.868 0.186 0.000 0.866 144 T HN 0.110 nan 8.240 nan 0.000 0.444 145 L N 0.508 121.758 121.223 0.045 0.000 2.141 145 L HA -0.053 4.286 4.340 -0.000 0.000 0.209 145 L C 2.739 179.632 176.870 0.038 0.000 1.094 145 L CA 1.138 56.009 54.840 0.051 0.000 0.763 145 L CB -0.379 41.721 42.059 0.068 0.000 0.908 145 L HN 0.207 nan 8.230 nan 0.000 0.437 146 E N 0.035 120.254 120.200 0.030 0.000 2.072 146 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 146 E C 2.046 178.661 176.600 0.025 0.000 0.982 146 E CA 1.807 58.222 56.400 0.025 0.000 0.803 146 E CB 0.059 29.771 29.700 0.020 0.000 0.755 146 E HN 0.456 nan 8.360 nan 0.000 0.453 147 T N -2.764 111.807 114.554 0.028 0.000 3.037 147 T HA 0.163 4.512 4.350 -0.000 0.000 0.252 147 T C 0.664 175.379 174.700 0.025 0.000 1.073 147 T CA -0.084 62.032 62.100 0.026 0.000 1.091 147 T CB -0.151 68.734 68.868 0.028 0.000 0.935 147 T HN -0.017 nan 8.240 nan 0.000 0.488 148 N N 0.797 119.515 118.700 0.029 0.000 2.361 148 N HA 0.341 5.081 4.740 -0.000 0.000 0.302 148 N C -0.980 174.543 175.510 0.021 0.000 1.074 148 N CA -0.765 52.300 53.050 0.024 0.000 0.850 148 N CB 1.433 39.937 38.487 0.029 0.000 1.228 148 N HN 0.059 nan 8.380 nan 0.000 0.491 149 K N 2.648 123.058 120.400 0.016 0.000 2.228 149 K HA 0.174 4.493 4.320 -0.000 0.000 0.284 149 K C -1.143 175.462 176.600 0.009 0.000 1.088 149 K CA -0.255 56.040 56.287 0.014 0.000 0.941 149 K CB 0.017 32.524 32.500 0.011 0.000 1.158 149 K HN 0.283 nan 8.250 nan 0.000 0.438 150 V N 4.673 124.593 119.914 0.011 0.000 2.364 150 V HA 0.115 4.234 4.120 -0.000 0.000 0.272 150 V C 0.554 176.647 176.094 -0.003 0.000 1.036 150 V CA -0.126 62.172 62.300 -0.003 0.000 0.880 150 V CB 1.260 33.081 31.823 -0.003 0.000 0.991 150 V HN 0.842 nan 8.190 nan 0.000 0.460 151 E N 1.764 121.956 120.200 -0.013 0.000 2.378 151 E HA 0.150 4.500 4.350 -0.000 0.000 0.200 151 E C -0.200 176.388 176.600 -0.019 0.000 0.882 151 E CA -0.075 56.321 56.400 -0.005 0.000 1.061 151 E CB 0.623 30.324 29.700 0.001 0.000 1.049 151 E HN 0.653 nan 8.360 nan 0.000 0.494 152 D N 1.526 121.906 120.400 -0.034 0.000 2.280 152 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 152 D C -0.880 175.360 176.300 -0.101 0.000 1.082 152 D CA -0.058 53.914 54.000 -0.045 0.000 0.834 152 D CB 2.549 43.337 40.800 -0.020 0.000 1.100 152 D HN -0.140 nan 8.370 nan 0.000 0.486 153 V N 2.331 122.158 119.914 -0.146 0.000 2.495 153 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 153 V C 0.226 176.215 176.094 -0.175 0.000 1.031 153 V CA -0.465 61.671 62.300 -0.273 0.000 0.871 153 V CB 2.130 33.601 31.823 -0.586 0.000 0.988 153 V HN 0.486 nan 8.190 nan 0.000 0.432 154 T N 6.004 120.466 114.554 -0.152 0.000 2.812 154 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 154 T C -0.405 174.271 174.700 -0.040 0.000 0.990 154 T CA -0.187 61.874 62.100 -0.065 0.000 0.960 154 T CB 1.063 69.924 68.868 -0.011 0.000 0.948 154 T HN 0.388 nan 8.240 nan 0.000 0.438 155 I N 4.078 124.658 120.570 0.016 0.000 2.378 155 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 155 I C -0.550 175.619 176.117 0.085 0.000 0.992 155 I CA -1.077 60.266 61.300 0.072 0.000 1.154 155 I CB 1.466 39.536 38.000 0.117 0.000 1.315 155 I HN 0.365 nan 8.210 nan 0.000 0.448 156 I N 5.295 125.939 120.570 0.123 0.000 2.297 156 I HA 0.525 4.694 4.170 -0.000 0.000 0.291 156 I C 0.636 176.848 176.117 0.157 0.000 1.033 156 I CA -0.446 60.942 61.300 0.147 0.000 1.253 156 I CB 0.123 38.259 38.000 0.226 0.000 1.396 156 I HN 0.819 nan 8.210 nan 0.000 0.476 157 G N 4.027 112.898 108.800 0.118 0.000 3.444 157 G HA2 0.063 4.022 3.960 -0.000 0.000 0.685 157 G HA3 0.063 4.022 3.960 -0.000 0.000 0.685 157 G C 0.056 174.998 174.900 0.069 0.000 1.145 157 G CA -0.541 44.620 45.100 0.101 0.000 0.973 157 G HN 1.046 nan 8.290 nan 0.000 0.525 158 G N 0.854 109.679 108.800 0.042 0.000 4.294 158 G HA2 0.684 4.643 3.960 -0.000 0.000 0.301 158 G HA3 0.684 4.643 3.960 -0.000 0.000 0.301 158 G C 0.827 175.729 174.900 0.004 0.000 1.321 158 G CA 0.844 45.953 45.100 0.014 0.000 1.190 158 G HN 1.262 nan 8.290 nan 0.000 0.600 159 G N -0.128 108.685 108.800 0.021 0.000 2.849 159 G HA2 0.499 4.459 3.960 -0.000 0.000 0.174 159 G HA3 0.499 4.459 3.960 -0.000 0.000 0.174 159 G C 1.379 176.292 174.900 0.021 0.000 1.370 159 G CA 0.432 45.549 45.100 0.027 0.000 1.040 159 G HN 0.357 nan 8.290 nan 0.000 0.582 160 A N -0.759 122.082 122.820 0.034 0.000 1.873 160 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 160 A C 2.363 179.966 177.584 0.031 0.000 1.186 160 A CA 1.396 53.455 52.037 0.037 0.000 0.616 160 A CB -0.508 18.517 19.000 0.040 0.000 0.823 160 A HN 0.455 nan 8.150 nan 0.000 0.442 161 I N -0.564 120.027 120.570 0.035 0.000 2.233 161 I HA -0.126 4.043 4.170 -0.000 0.000 0.243 161 I C 2.748 178.892 176.117 0.044 0.000 1.093 161 I CA 0.985 62.305 61.300 0.033 0.000 1.380 161 I CB -0.837 37.191 38.000 0.046 0.000 1.067 161 I HN 0.392 nan 8.210 nan 0.000 0.413 162 G N 1.483 110.318 108.800 0.058 0.000 2.469 162 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.219 162 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.219 162 G C 1.583 176.522 174.900 0.065 0.000 1.150 162 G CA 0.618 45.763 45.100 0.075 0.000 0.763 162 G HN 0.125 nan 8.290 nan 0.000 0.561 163 L N 0.609 121.835 121.223 0.005 0.000 2.005 163 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 163 L C 2.770 179.740 176.870 0.167 0.000 1.072 163 L CA 1.625 56.436 54.840 -0.047 0.000 0.744 163 L CB -1.153 40.785 42.059 -0.203 0.000 0.895 163 L HN 0.348 nan 8.230 nan 0.000 0.433 164 E N -1.465 118.790 120.200 0.091 0.000 2.072 164 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 164 E C 2.146 178.719 176.600 -0.044 0.000 0.985 164 E CA 0.973 57.395 56.400 0.038 0.000 0.801 164 E CB -0.061 29.604 29.700 -0.058 0.000 0.750 164 E HN 0.298 nan 8.360 nan 0.000 0.452 165 M N 0.077 119.653 119.600 -0.040 0.000 2.254 165 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 165 M C 2.372 178.699 176.300 0.045 0.000 1.066 165 M CA 0.841 56.075 55.300 -0.109 0.000 1.123 165 M CB -0.885 31.697 32.600 -0.031 0.000 1.388 165 M HN 0.083 nan 8.290 nan 0.000 0.425 166 A N 0.164 123.098 122.820 0.189 0.000 1.940 166 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 166 A C 2.166 179.852 177.584 0.171 0.000 1.176 166 A CA 2.094 54.290 52.037 0.266 0.000 0.631 166 A CB -0.752 18.454 19.000 0.344 0.000 0.814 166 A HN 0.602 nan 8.150 nan 0.000 0.446 167 E N -0.916 119.344 120.200 0.099 0.000 2.047 167 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 167 E C 2.013 178.566 176.600 -0.078 0.000 0.987 167 E CA 1.617 57.985 56.400 -0.054 0.000 0.799 167 E CB -0.236 29.426 29.700 -0.063 0.000 0.752 167 E HN 0.499 nan 8.360 nan 0.000 0.449 168 T N 0.333 114.793 114.554 -0.156 0.000 2.665 168 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 168 T C 1.370 175.932 174.700 -0.231 0.000 1.035 168 T CA 1.592 63.528 62.100 -0.272 0.000 1.151 168 T CB -0.358 68.216 68.868 -0.489 0.000 0.862 168 T HN 0.171 nan 8.240 nan 0.000 0.438 169 F N 0.666 120.606 119.950 -0.018 0.000 2.206 169 F HA 0.013 4.540 4.527 0.000 0.000 0.298 169 F C 2.426 178.226 175.800 -0.001 0.000 1.090 169 F CA -0.008 57.988 58.000 -0.006 0.000 1.323 169 F CB -1.086 37.918 39.000 0.006 0.000 1.028 169 F HN -0.030 nan 8.300 nan 0.000 0.492 170 V N 0.095 120.101 119.914 0.154 0.000 2.255 170 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 170 V C 2.218 178.341 176.094 0.048 0.000 1.051 170 V CA 2.078 64.427 62.300 0.080 0.000 1.018 170 V CB -0.622 31.207 31.823 0.010 0.000 0.641 170 V HN 0.303 nan 8.190 nan 0.000 0.445 171 E N -0.140 120.065 120.200 0.008 0.000 2.118 171 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 171 E C 1.951 178.565 176.600 0.023 0.000 0.992 171 E CA 1.119 57.520 56.400 0.001 0.000 0.804 171 E CB -0.204 29.482 29.700 -0.022 0.000 0.741 171 E HN 0.514 nan 8.360 nan 0.000 0.458 172 L N -0.188 121.060 121.223 0.041 0.000 2.610 172 L HA 0.056 4.396 4.340 -0.000 0.000 0.232 172 L C 1.206 178.123 176.870 0.078 0.000 1.149 172 L CA 0.343 55.221 54.840 0.063 0.000 0.872 172 L CB -0.180 41.938 42.059 0.098 0.000 0.992 172 L HN 0.271 nan 8.230 nan 0.000 0.447 173 G N -0.205 108.640 108.800 0.075 0.000 2.160 173 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 173 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 173 G C 0.140 175.086 174.900 0.076 0.000 1.022 173 G CA -0.133 45.008 45.100 0.069 0.000 0.741 173 G HN 0.185 nan 8.290 nan 0.000 0.508 174 K N -0.129 120.330 120.400 0.100 0.000 2.087 174 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 174 K C 0.302 176.943 176.600 0.069 0.000 0.988 174 K CA -0.982 55.351 56.287 0.077 0.000 0.915 174 K CB 1.006 33.553 32.500 0.079 0.000 1.043 174 K HN 0.051 nan 8.250 nan 0.000 0.457 175 K N 2.239 122.662 120.400 0.038 0.000 2.316 175 K HA 0.175 4.494 4.320 -0.000 0.000 0.289 175 K C -0.944 175.667 176.600 0.017 0.000 1.070 175 K CA -0.313 55.997 56.287 0.037 0.000 0.928 175 K CB 0.216 32.728 32.500 0.021 0.000 1.039 175 K HN 0.281 nan 8.250 nan 0.000 0.480 176 V N 5.406 125.348 119.914 0.047 0.000 2.459 176 V HA 0.475 4.594 4.120 -0.000 0.000 0.295 176 V C 0.301 176.415 176.094 0.032 0.000 1.029 176 V CA -0.875 61.450 62.300 0.042 0.000 0.874 176 V CB 1.660 33.552 31.823 0.114 0.000 0.985 176 V HN 0.649 nan 8.190 nan 0.000 0.438 177 R N 4.621 125.120 120.500 -0.002 0.000 2.670 177 R HA 0.786 5.126 4.340 -0.000 0.000 0.289 177 R C -1.358 174.941 176.300 -0.001 0.000 0.965 177 R CA -0.729 55.354 56.100 -0.027 0.000 0.899 177 R CB 1.780 32.021 30.300 -0.099 0.000 1.173 177 R HN 0.743 nan 8.270 nan 0.000 0.456 178 M N 5.281 124.883 119.600 0.003 0.000 2.321 178 M HA 0.452 4.932 4.480 -0.000 0.000 0.315 178 M C -0.914 175.385 176.300 -0.002 0.000 1.052 178 M CA -0.647 54.668 55.300 0.024 0.000 0.936 178 M CB 2.363 34.997 32.600 0.055 0.000 1.639 178 M HN 0.422 nan 8.290 nan 0.000 0.433 179 I N 2.057 122.635 120.570 0.014 0.000 2.410 179 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 179 I C -0.601 175.535 176.117 0.031 0.000 1.009 179 I CA -0.579 60.727 61.300 0.010 0.000 1.111 179 I CB 1.760 39.767 38.000 0.012 0.000 1.262 179 I HN 0.572 nan 8.210 nan 0.000 0.443 180 E N 5.651 125.863 120.200 0.020 0.000 2.210 180 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 180 E C 0.546 177.158 176.600 0.020 0.000 0.883 180 E CA -0.634 55.780 56.400 0.024 0.000 0.761 180 E CB 1.721 31.427 29.700 0.009 0.000 1.156 180 E HN 0.475 nan 8.360 nan 0.000 0.412 181 R N 3.176 123.696 120.500 0.034 0.000 2.075 181 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 181 R C 0.141 176.446 176.300 0.008 0.000 1.126 181 R CA 1.702 57.823 56.100 0.035 0.000 0.963 181 R CB -0.173 30.162 30.300 0.059 0.000 0.858 181 R HN 0.668 nan 8.270 nan 0.000 0.435 182 N N -0.404 118.286 118.700 -0.017 0.000 2.593 182 N HA 0.035 4.775 4.740 -0.000 0.000 0.304 182 N C 0.182 175.665 175.510 -0.046 0.000 1.296 182 N CA -0.271 52.756 53.050 -0.039 0.000 0.950 182 N CB 0.050 38.494 38.487 -0.072 0.000 1.127 182 N HN -0.153 nan 8.380 nan 0.000 0.587 183 D N -1.556 118.816 120.400 -0.047 0.000 2.183 183 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 183 D C 0.161 176.501 176.300 0.067 0.000 0.969 183 D CA 1.419 55.431 54.000 0.019 0.000 0.842 183 D CB -0.450 40.406 40.800 0.092 0.000 0.957 183 D HN 0.703 nan 8.370 nan 0.000 0.484 184 H N -1.126 117.959 119.070 0.025 0.000 3.012 184 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 184 H C -0.071 175.301 175.328 0.073 0.000 1.211 184 H CA -1.046 55.035 56.048 0.055 0.000 1.139 184 H CB 1.324 31.176 29.762 0.150 0.000 1.838 184 H HN -0.106 nan 8.280 nan 0.000 0.550 185 I N -1.116 119.571 120.570 0.196 0.000 2.823 185 I HA 0.481 4.650 4.170 -0.000 0.000 0.290 185 I C 1.040 177.283 176.117 0.211 0.000 1.091 185 I CA 0.371 61.740 61.300 0.115 0.000 1.365 185 I CB 0.688 38.724 38.000 0.060 0.000 1.427 185 I HN 0.951 nan 8.210 nan 0.000 0.583 186 G N 3.208 112.086 108.800 0.130 0.000 2.353 186 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.294 186 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.294 186 G C 0.614 175.715 174.900 0.336 0.000 1.077 186 G CA 0.462 45.716 45.100 0.256 0.000 1.098 186 G HN 1.293 nan 8.290 nan 0.000 0.511 187 T N -1.651 112.964 114.554 0.101 0.000 2.881 187 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 187 T C 2.661 177.405 174.700 0.075 0.000 1.068 187 T CA 1.670 63.743 62.100 -0.045 0.000 1.131 187 T CB -0.304 68.485 68.868 -0.131 0.000 0.871 187 T HN 1.388 nan 8.240 nan 0.000 0.479 188 I N -2.414 118.180 120.570 0.041 0.000 2.700 188 I HA 0.106 4.275 4.170 -0.000 0.000 0.261 188 I C 0.332 176.342 176.117 -0.178 0.000 1.219 188 I CA 0.246 61.489 61.300 -0.095 0.000 1.463 188 I CB -0.807 37.074 38.000 -0.199 0.000 1.092 188 I HN 0.076 nan 8.210 nan 0.000 0.452 189 Y N 2.764 123.136 120.300 0.120 0.000 2.301 189 Y HA 0.251 4.800 4.550 -0.000 0.000 0.325 189 Y C 0.623 176.595 175.900 0.120 0.000 1.203 189 Y CA -0.741 57.421 58.100 0.103 0.000 1.255 189 Y CB 0.276 38.786 38.460 0.084 0.000 1.232 189 Y HN 0.038 nan 8.280 nan 0.000 0.501 190 D N 1.205 121.712 120.400 0.178 0.000 2.419 190 D HA -0.019 4.621 4.640 -0.000 0.000 0.236 190 D C 1.286 177.568 176.300 -0.030 0.000 1.165 190 D CA 0.699 54.751 54.000 0.086 0.000 0.882 190 D CB 0.985 41.822 40.800 0.061 0.000 1.201 190 D HN 0.887 nan 8.370 nan 0.000 0.443 191 G N 1.767 110.500 108.800 -0.113 0.000 2.513 191 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 191 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 191 G C 1.084 175.832 174.900 -0.253 0.000 1.160 191 G CA 1.341 46.259 45.100 -0.302 0.000 0.767 191 G HN 0.643 nan 8.290 nan 0.000 0.571 192 D N 0.085 120.393 120.400 -0.153 0.000 2.219 192 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 192 D C 2.228 178.359 176.300 -0.282 0.000 0.970 192 D CA 0.824 54.707 54.000 -0.194 0.000 0.851 192 D CB -0.390 40.350 40.800 -0.101 0.000 0.943 192 D HN 0.275 nan 8.370 nan 0.000 0.488 193 M N 0.620 120.149 119.600 -0.119 0.000 2.334 193 M HA 0.231 4.711 4.480 -0.000 0.000 0.266 193 M C 2.388 178.591 176.300 -0.162 0.000 1.082 193 M CA 0.808 56.103 55.300 -0.008 0.000 1.141 193 M CB -0.970 31.752 32.600 0.202 0.000 1.380 193 M HN 0.168 nan 8.290 nan 0.000 0.440 194 A N 0.438 123.132 122.820 -0.210 0.000 2.019 194 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 194 A C 2.053 179.305 177.584 -0.554 0.000 1.164 194 A CA 1.548 53.437 52.037 -0.247 0.000 0.644 194 A CB -0.684 18.157 19.000 -0.265 0.000 0.805 194 A HN 0.555 nan 8.150 nan 0.000 0.449 195 E N -1.063 118.658 120.200 -0.797 0.000 2.097 195 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 195 E C 1.646 177.641 176.600 -1.007 0.000 1.000 195 E CA 1.782 57.408 56.400 -1.291 0.000 0.804 195 E CB -0.390 28.782 29.700 -0.878 0.000 0.740 195 E HN 0.879 nan 8.360 nan 0.000 0.454 196 Y N 0.412 120.414 120.300 -0.496 0.000 2.274 196 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 196 Y C 2.174 177.948 175.900 -0.209 0.000 1.145 196 Y CA 0.519 58.421 58.100 -0.330 0.000 1.203 196 Y CB -0.205 38.085 38.460 -0.283 0.000 0.984 196 Y HN 0.054 nan 8.280 nan 0.000 0.533 197 I N -0.685 119.818 120.570 -0.112 0.000 2.202 197 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 197 I C 2.134 178.322 176.117 0.119 0.000 1.091 197 I CA 1.499 62.801 61.300 0.003 0.000 1.368 197 I CB -0.684 37.249 38.000 -0.111 0.000 1.058 197 I HN 0.281 nan 8.210 nan 0.000 0.410 198 Y N 0.870 121.210 120.300 0.067 0.000 2.571 198 Y HA 0.081 4.631 4.550 -0.000 0.000 0.294 198 Y C 2.109 178.068 175.900 0.098 0.000 1.141 198 Y CA 0.204 58.355 58.100 0.086 0.000 1.308 198 Y CB -0.953 37.534 38.460 0.044 0.000 1.002 198 Y HN -0.047 nan 8.280 nan 0.000 0.551 199 K N 0.409 120.850 120.400 0.067 0.000 2.062 199 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 199 K C 1.974 178.657 176.600 0.138 0.000 1.051 199 K CA 1.413 57.756 56.287 0.093 0.000 0.941 199 K CB -0.063 32.447 32.500 0.016 0.000 0.719 199 K HN 0.211 nan 8.250 nan 0.000 0.440 200 E N 1.140 121.451 120.200 0.185 0.000 2.077 200 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 200 E C 1.691 178.451 176.600 0.266 0.000 0.989 200 E CA 1.493 58.023 56.400 0.216 0.000 0.800 200 E CB -0.124 29.719 29.700 0.237 0.000 0.746 200 E HN 0.279 nan 8.360 nan 0.000 0.452 201 A N 0.417 123.467 122.820 0.383 0.000 1.873 201 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 201 A C 2.139 179.863 177.584 0.234 0.000 1.186 201 A CA 1.913 54.175 52.037 0.376 0.000 0.616 201 A CB -1.032 18.269 19.000 0.501 0.000 0.823 201 A HN 0.401 nan 8.150 nan 0.000 0.442 202 D N -0.640 119.885 120.400 0.208 0.000 2.106 202 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 202 D C 1.964 178.314 176.300 0.083 0.000 0.997 202 D CA 1.810 55.904 54.000 0.156 0.000 0.834 202 D CB -0.117 40.776 40.800 0.156 0.000 0.956 202 D HN 0.429 nan 8.370 nan 0.000 0.448 203 K N -0.787 119.621 120.400 0.013 0.000 2.127 203 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 203 K C 1.240 177.541 176.600 -0.499 0.000 1.047 203 K CA 1.396 57.575 56.287 -0.181 0.000 0.927 203 K CB -0.101 32.280 32.500 -0.199 0.000 0.716 203 K HN 0.470 nan 8.250 nan 0.000 0.450 204 H N -1.106 117.801 119.070 -0.271 0.000 2.517 204 H HA 0.045 4.601 4.556 -0.000 0.000 0.282 204 H C -0.405 174.724 175.328 -0.331 0.000 1.023 204 H CA 0.234 56.055 56.048 -0.378 0.000 1.169 204 H CB 0.339 29.968 29.762 -0.222 0.000 1.454 204 H HN 0.329 nan 8.280 nan 0.000 0.556 205 H N -1.192 117.936 119.070 0.095 0.000 2.886 205 H HA -0.134 4.422 4.556 0.000 0.000 0.294 205 H C 0.082 175.458 175.328 0.081 0.000 1.246 205 H CA 0.461 56.550 56.048 0.069 0.000 1.142 205 H CB -2.696 27.093 29.762 0.044 0.000 1.358 205 H HN 0.391 nan 8.280 nan 0.000 0.406 206 I N 1.121 121.800 120.570 0.182 0.000 2.325 206 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 206 I C 1.097 177.290 176.117 0.126 0.000 1.019 206 I CA 0.018 61.412 61.300 0.157 0.000 1.302 206 I CB 1.245 39.366 38.000 0.202 0.000 1.401 206 I HN 0.129 nan 8.210 nan 0.000 0.485 207 E N 7.078 127.320 120.200 0.070 0.000 2.257 207 E HA 0.319 4.669 4.350 -0.000 0.000 0.278 207 E C -0.893 175.711 176.600 0.006 0.000 1.049 207 E CA -0.387 56.023 56.400 0.017 0.000 0.876 207 E CB 0.744 30.414 29.700 -0.050 0.000 1.035 207 E HN 0.471 nan 8.360 nan 0.000 0.419 208 I N 6.320 126.895 120.570 0.007 0.000 2.330 208 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 208 I C -0.519 175.568 176.117 -0.050 0.000 1.001 208 I CA -0.510 60.788 61.300 -0.004 0.000 1.193 208 I CB 0.920 38.935 38.000 0.025 0.000 1.345 208 I HN 0.360 nan 8.210 nan 0.000 0.461 209 L N 6.027 127.216 121.223 -0.056 0.000 2.298 209 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 209 L C 0.070 176.919 176.870 -0.035 0.000 1.013 209 L CA -0.253 54.551 54.840 -0.060 0.000 0.824 209 L CB 1.610 43.620 42.059 -0.082 0.000 1.221 209 L HN 0.504 nan 8.230 nan 0.000 0.418 210 T N 1.280 115.810 114.554 -0.040 0.000 2.940 210 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 210 T C 0.273 174.962 174.700 -0.018 0.000 1.033 210 T CA -0.366 61.714 62.100 -0.032 0.000 1.033 210 T CB 0.762 69.596 68.868 -0.057 0.000 1.079 210 T HN 0.788 nan 8.240 nan 0.000 0.496 211 N N 1.432 120.126 118.700 -0.010 0.000 2.714 211 N HA -0.183 4.557 4.740 -0.000 0.000 0.252 211 N C -0.628 174.885 175.510 0.006 0.000 1.014 211 N CA 0.856 53.906 53.050 -0.001 0.000 0.735 211 N CB -0.736 37.749 38.487 -0.003 0.000 0.924 211 N HN 0.643 nan 8.380 nan 0.000 0.540 212 E N 0.243 120.449 120.200 0.011 0.000 2.272 212 E HA 0.361 4.710 4.350 -0.000 0.000 0.269 212 E C -1.317 175.293 176.600 0.016 0.000 0.877 212 E CA -0.821 55.590 56.400 0.017 0.000 0.755 212 E CB 0.985 30.701 29.700 0.028 0.000 1.192 212 E HN 0.194 nan 8.360 nan 0.000 0.422 213 N N 3.011 121.714 118.700 0.004 0.000 2.442 213 N HA 0.205 4.945 4.740 -0.000 0.000 0.274 213 N C -0.833 174.622 175.510 -0.092 0.000 1.002 213 N CA -0.441 52.609 53.050 0.001 0.000 0.910 213 N CB 2.070 40.577 38.487 0.032 0.000 1.244 213 N HN 0.196 nan 8.380 nan 0.000 0.492 214 V N 2.751 122.533 119.914 -0.220 0.000 2.673 214 V HA -0.048 4.071 4.120 -0.000 0.000 0.303 214 V C 1.533 177.261 176.094 -0.611 0.000 1.046 214 V CA 0.795 62.724 62.300 -0.617 0.000 1.126 214 V CB 1.127 32.139 31.823 -1.350 0.000 0.934 214 V HN 0.733 nan 8.190 nan 0.000 0.487 215 K N 2.524 122.598 120.400 -0.543 0.000 2.367 215 K HA 0.593 4.912 4.320 -0.000 0.000 0.198 215 K C 0.302 176.692 176.600 -0.349 0.000 1.132 215 K CA 0.812 56.923 56.287 -0.294 0.000 0.941 215 K CB 0.776 33.163 32.500 -0.187 0.000 1.052 215 K HN 0.881 nan 8.250 nan 0.000 0.507 216 A N -0.125 122.368 122.820 -0.545 0.000 2.583 216 A HA 0.512 4.832 4.320 -0.000 0.000 0.292 216 A C -1.871 175.393 177.584 -0.533 0.000 1.045 216 A CA -0.813 50.952 52.037 -0.453 0.000 0.672 216 A CB 0.403 19.299 19.000 -0.174 0.000 1.283 216 A HN 0.036 nan 8.150 nan 0.000 0.419 217 F N 1.588 121.500 119.950 -0.064 0.000 2.420 217 F HA 0.591 5.118 4.527 -0.001 0.000 0.342 217 F C 0.726 176.507 175.800 -0.032 0.000 1.113 217 F CA -0.524 57.443 58.000 -0.055 0.000 1.059 217 F CB 1.738 40.727 39.000 -0.018 0.000 1.128 217 F HN 0.336 nan 8.300 nan 0.000 0.475 218 K N 1.744 122.230 120.400 0.143 0.000 2.208 218 K HA 0.883 5.203 4.320 -0.000 0.000 0.247 218 K C 0.100 176.734 176.600 0.057 0.000 0.953 218 K CA -0.735 55.592 56.287 0.066 0.000 0.837 218 K CB 2.162 34.672 32.500 0.017 0.000 1.131 218 K HN 0.876 nan 8.250 nan 0.000 0.431 219 G N 0.842 109.664 108.800 0.037 0.000 2.368 219 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.302 219 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.302 219 G C -0.288 174.624 174.900 0.020 0.000 1.329 219 G CA -0.378 44.736 45.100 0.023 0.000 0.935 219 G HN 0.629 nan 8.290 nan 0.000 0.590 220 N N -0.544 118.164 118.700 0.012 0.000 1.971 220 N HA 0.297 5.037 4.740 -0.000 0.000 0.231 220 N C 1.379 176.895 175.510 0.011 0.000 1.062 220 N CA 1.216 54.273 53.050 0.011 0.000 1.093 220 N CB 0.126 38.618 38.487 0.007 0.000 1.429 220 N HN 0.410 nan 8.380 nan 0.000 0.556 221 E N -0.477 119.727 120.200 0.007 0.000 2.170 221 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 221 E C 0.031 176.631 176.600 -0.002 0.000 0.981 221 E CA 0.579 56.982 56.400 0.005 0.000 0.830 221 E CB 0.078 29.781 29.700 0.005 0.000 0.775 221 E HN 0.484 nan 8.360 nan 0.000 0.470 222 R N -0.850 119.648 120.500 -0.004 0.000 2.832 222 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 222 R C -0.407 175.883 176.300 -0.017 0.000 0.996 222 R CA -0.846 55.244 56.100 -0.016 0.000 0.977 222 R CB 1.265 31.558 30.300 -0.012 0.000 1.168 222 R HN -0.103 nan 8.270 nan 0.000 0.482 223 V N 1.639 121.528 119.914 -0.040 0.000 2.740 223 V HA -0.012 4.108 4.120 -0.000 0.000 0.303 223 V C 0.650 176.730 176.094 -0.025 0.000 1.054 223 V CA 0.820 63.096 62.300 -0.040 0.000 1.106 223 V CB 0.685 32.438 31.823 -0.117 0.000 0.957 223 V HN 1.109 nan 8.190 nan 0.000 0.486 224 E N 5.154 125.353 120.200 -0.003 0.000 2.633 224 E HA 0.521 4.871 4.350 -0.000 0.000 0.222 224 E C -0.025 176.582 176.600 0.012 0.000 0.899 224 E CA 0.291 56.691 56.400 0.000 0.000 1.292 224 E CB 1.005 30.706 29.700 0.003 0.000 1.257 224 E HN 0.813 nan 8.360 nan 0.000 0.626 225 A N 0.760 123.597 122.820 0.029 0.000 2.589 225 A HA 0.551 4.871 4.320 -0.000 0.000 0.296 225 A C -1.318 176.319 177.584 0.088 0.000 1.062 225 A CA -0.608 51.454 52.037 0.042 0.000 0.686 225 A CB 2.056 21.061 19.000 0.009 0.000 1.282 225 A HN 0.034 nan 8.150 nan 0.000 0.404 226 V N 1.666 121.644 119.914 0.105 0.000 2.427 226 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 226 V C 0.213 176.280 176.094 -0.044 0.000 1.034 226 V CA -0.387 61.994 62.300 0.134 0.000 0.893 226 V CB 1.491 33.440 31.823 0.209 0.000 0.982 226 V HN 0.908 nan 8.190 nan 0.000 0.452 227 E N 3.164 123.280 120.200 -0.140 0.000 2.171 227 E HA 0.625 4.975 4.350 -0.000 0.000 0.271 227 E C -0.425 176.027 176.600 -0.247 0.000 0.916 227 E CA -0.372 55.897 56.400 -0.219 0.000 0.774 227 E CB 1.829 31.419 29.700 -0.184 0.000 1.128 227 E HN 0.895 nan 8.360 nan 0.000 0.403 228 T N 0.260 114.687 114.554 -0.213 0.000 2.773 228 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 228 T C 0.670 175.301 174.700 -0.114 0.000 1.011 228 T CA -0.336 61.674 62.100 -0.149 0.000 1.014 228 T CB 0.934 69.782 68.868 -0.033 0.000 1.293 228 T HN 0.455 nan 8.240 nan 0.000 0.554 229 D N -0.644 119.716 120.400 -0.068 0.000 2.371 229 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 229 D C 1.043 177.322 176.300 -0.034 0.000 0.986 229 D CA 0.606 54.579 54.000 -0.045 0.000 0.899 229 D CB -0.056 40.730 40.800 -0.022 0.000 0.902 229 D HN 0.651 nan 8.370 nan 0.000 0.530 230 K N -0.791 119.594 120.400 -0.025 0.000 2.438 230 K HA 0.439 4.758 4.320 -0.000 0.000 0.206 230 K C 0.524 177.112 176.600 -0.021 0.000 1.081 230 K CA 0.166 56.456 56.287 0.006 0.000 1.053 230 K CB 1.952 34.488 32.500 0.060 0.000 0.908 230 K HN 0.210 nan 8.250 nan 0.000 0.556 231 G N 0.068 108.774 108.800 -0.158 0.000 2.324 231 G HA2 0.092 4.052 3.960 -0.000 0.000 0.293 231 G HA3 0.092 4.052 3.960 -0.000 0.000 0.293 231 G C -1.499 172.963 174.900 -0.730 0.000 1.297 231 G CA -0.759 44.110 45.100 -0.384 0.000 0.853 231 G HN -0.131 nan 8.290 nan 0.000 0.535 232 T N 0.500 114.532 114.554 -0.870 0.000 2.928 232 T HA 0.673 5.023 4.350 -0.000 0.000 0.296 232 T C -1.517 172.781 174.700 -0.671 0.000 1.000 232 T CA -0.252 61.428 62.100 -0.701 0.000 0.989 232 T CB 1.169 69.851 68.868 -0.309 0.000 1.005 232 T HN 0.502 nan 8.240 nan 0.000 0.442 233 Y N 0.777 121.065 120.300 -0.020 0.000 2.425 233 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 233 Y C 0.372 176.264 175.900 -0.012 0.000 0.969 233 Y CA -1.441 56.650 58.100 -0.015 0.000 1.052 233 Y CB 1.633 40.084 38.460 -0.016 0.000 1.215 233 Y HN 0.441 nan 8.280 nan 0.000 0.451 234 K N 2.203 122.685 120.400 0.138 0.000 2.447 234 K HA 0.531 4.851 4.320 -0.000 0.000 0.281 234 K C -0.859 175.775 176.600 0.056 0.000 1.031 234 K CA 0.150 56.478 56.287 0.068 0.000 1.019 234 K CB 0.156 32.682 32.500 0.045 0.000 0.918 234 K HN 0.844 nan 8.250 nan 0.000 0.476 235 A N 4.162 126.997 122.820 0.025 0.000 2.427 235 A HA 0.280 4.600 4.320 -0.000 0.000 0.298 235 A C -0.763 176.798 177.584 -0.038 0.000 1.036 235 A CA -0.820 51.208 52.037 -0.015 0.000 0.701 235 A CB 1.204 20.195 19.000 -0.015 0.000 1.250 235 A HN 0.847 nan 8.150 nan 0.000 0.412 236 D N 0.853 121.218 120.400 -0.059 0.000 2.392 236 D HA 0.187 4.827 4.640 -0.000 0.000 0.206 236 D C -0.062 176.198 176.300 -0.067 0.000 1.046 236 D CA 0.772 54.741 54.000 -0.051 0.000 0.865 236 D CB 0.861 41.638 40.800 -0.039 0.000 0.969 236 D HN 0.406 nan 8.370 nan 0.000 0.509 237 L N 0.745 121.900 121.223 -0.114 0.000 2.526 237 L HA 0.325 4.665 4.340 -0.000 0.000 0.263 237 L C -1.887 174.876 176.870 -0.178 0.000 0.943 237 L CA -0.590 54.179 54.840 -0.118 0.000 0.859 237 L CB 2.450 44.417 42.059 -0.154 0.000 1.313 237 L HN -0.378 nan 8.230 nan 0.000 0.406 238 V N 5.060 124.879 119.914 -0.159 0.000 2.409 238 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 238 V C -0.458 175.589 176.094 -0.079 0.000 1.020 238 V CA -0.527 61.654 62.300 -0.199 0.000 0.848 238 V CB 1.763 33.315 31.823 -0.452 0.000 0.990 238 V HN 0.554 nan 8.190 nan 0.000 0.430 239 L N 6.606 127.829 121.223 0.000 0.000 2.272 239 L HA 0.615 4.955 4.340 -0.000 0.000 0.289 239 L C -0.357 176.590 176.870 0.129 0.000 1.032 239 L CA 0.167 55.080 54.840 0.121 0.000 0.810 239 L CB 1.559 43.756 42.059 0.230 0.000 1.205 239 L HN 0.453 nan 8.230 nan 0.000 0.422 240 V N 4.658 124.668 119.914 0.159 0.000 2.364 240 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 240 V C 0.477 176.689 176.094 0.196 0.000 1.036 240 V CA -0.119 62.323 62.300 0.237 0.000 0.880 240 V CB 1.107 33.130 31.823 0.333 0.000 0.991 240 V HN 0.873 nan 8.190 nan 0.000 0.460 241 S N 2.862 118.676 115.700 0.189 0.000 2.665 241 S HA 0.162 4.632 4.470 -0.000 0.000 0.235 241 S C 0.418 175.097 174.600 0.131 0.000 1.084 241 S CA -0.250 58.035 58.200 0.141 0.000 1.151 241 S CB 0.677 63.953 63.200 0.127 0.000 1.151 241 S HN 0.739 nan 8.310 nan 0.000 0.461 242 V N -0.649 119.350 119.914 0.143 0.000 3.177 242 V HA 0.762 4.882 4.120 -0.000 0.000 0.342 242 V C 0.716 176.860 176.094 0.084 0.000 1.379 242 V CA 0.303 62.680 62.300 0.128 0.000 1.191 242 V CB -0.744 31.185 31.823 0.176 0.000 1.167 242 V HN 0.596 nan 8.190 nan 0.000 0.471 243 G N -0.026 108.819 108.800 0.076 0.000 2.498 243 G HA2 0.258 4.217 3.960 -0.000 0.000 0.651 243 G HA3 0.258 4.217 3.960 -0.000 0.000 0.651 243 G C -0.712 174.227 174.900 0.065 0.000 1.284 243 G CA 0.030 45.168 45.100 0.064 0.000 0.950 243 G HN 1.709 nan 8.290 nan 0.000 0.511 244 V N -3.304 116.653 119.914 0.072 0.000 3.130 244 V HA 0.976 5.096 4.120 -0.000 0.000 0.310 244 V C -0.293 175.854 176.094 0.088 0.000 1.158 244 V CA -0.554 61.794 62.300 0.080 0.000 1.029 244 V CB 2.115 33.993 31.823 0.090 0.000 1.057 244 V HN 1.266 nan 8.190 nan 0.000 0.436 245 K N 1.665 122.113 120.400 0.080 0.000 2.427 245 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 245 K C -3.055 173.587 176.600 0.070 0.000 0.931 245 K CA -2.147 54.178 56.287 0.064 0.000 0.793 245 K CB 2.794 35.313 32.500 0.033 0.000 1.211 245 K HN 0.570 nan 8.250 nan 0.000 0.426 246 P HA 0.021 nan 4.420 nan 0.000 0.265 246 P C -0.951 176.377 177.300 0.047 0.000 1.193 246 P CA -0.148 62.974 63.100 0.037 0.000 0.765 246 P CB 0.361 32.022 31.700 -0.065 0.000 0.823 247 N N 2.120 120.872 118.700 0.087 0.000 3.050 247 N HA 0.034 4.774 4.740 -0.000 0.000 0.289 247 N C 0.617 176.246 175.510 0.197 0.000 1.209 247 N CA 0.385 53.517 53.050 0.136 0.000 1.154 247 N CB -0.343 38.229 38.487 0.142 0.000 1.444 247 N HN 0.466 nan 8.380 nan 0.000 0.529 248 T N -4.437 110.159 114.554 0.070 0.000 3.058 248 T HA 0.116 4.466 4.350 -0.000 0.000 0.278 248 T C 0.850 175.428 174.700 -0.204 0.000 0.974 248 T CA -0.302 61.725 62.100 -0.122 0.000 0.893 248 T CB 0.378 69.157 68.868 -0.149 0.000 1.138 248 T HN -0.123 nan 8.240 nan 0.000 0.529 249 D N 2.294 122.690 120.400 -0.007 0.000 2.190 249 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 249 D C 1.456 177.767 176.300 0.018 0.000 0.992 249 D CA 1.069 55.072 54.000 0.005 0.000 0.854 249 D CB -0.469 40.369 40.800 0.063 0.000 0.936 249 D HN 0.744 nan 8.370 nan 0.000 0.462 250 F N -0.678 119.278 119.950 0.009 0.000 2.771 250 F HA 0.138 4.664 4.527 -0.000 0.000 0.299 250 F C 1.510 177.325 175.800 0.024 0.000 1.177 250 F CA 0.238 58.250 58.000 0.021 0.000 1.450 250 F CB -0.513 38.508 39.000 0.035 0.000 1.114 250 F HN -0.122 nan 8.300 nan 0.000 0.587 251 L N 0.315 121.223 121.223 -0.526 0.000 2.585 251 L HA 0.129 4.469 4.340 -0.000 0.000 0.226 251 L C 0.750 177.515 176.870 -0.176 0.000 1.113 251 L CA -0.137 54.461 54.840 -0.403 0.000 0.876 251 L CB -0.397 41.342 42.059 -0.533 0.000 1.072 251 L HN 0.021 nan 8.230 nan 0.000 0.468 252 E N 1.440 121.565 120.200 -0.125 0.000 2.652 252 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 252 E C 1.087 177.662 176.600 -0.042 0.000 0.952 252 E CA 1.041 57.399 56.400 -0.070 0.000 0.947 252 E CB 0.490 30.164 29.700 -0.044 0.000 0.912 252 E HN 0.374 nan 8.360 nan 0.000 0.489 253 G N 2.908 111.686 108.800 -0.037 0.000 2.232 253 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 253 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 253 G C 0.573 175.465 174.900 -0.013 0.000 0.996 253 G CA 0.284 45.372 45.100 -0.020 0.000 0.626 253 G HN 0.756 nan 8.290 nan 0.000 0.509 254 T N -1.312 113.228 114.554 -0.024 0.000 2.847 254 T HA 0.568 4.917 4.350 -0.000 0.000 0.279 254 T C 0.796 175.478 174.700 -0.031 0.000 0.984 254 T CA 0.150 62.241 62.100 -0.014 0.000 0.988 254 T CB 1.241 70.099 68.868 -0.017 0.000 1.040 254 T HN -0.024 nan 8.240 nan 0.000 0.528 255 N N 0.352 119.038 118.700 -0.023 0.000 2.276 255 N HA 0.231 4.971 4.740 -0.000 0.000 0.212 255 N C -0.270 175.209 175.510 -0.051 0.000 1.127 255 N CA -0.101 52.929 53.050 -0.034 0.000 0.834 255 N CB -0.413 38.060 38.487 -0.023 0.000 1.014 255 N HN 0.621 nan 8.380 nan 0.000 0.491 256 I N 1.571 122.103 120.570 -0.063 0.000 2.505 256 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 256 I C 0.785 176.843 176.117 -0.098 0.000 1.104 256 I CA -0.130 61.122 61.300 -0.081 0.000 1.387 256 I CB 0.410 38.354 38.000 -0.094 0.000 1.404 256 I HN -0.244 nan 8.210 nan 0.000 0.528 257 R N 4.532 124.974 120.500 -0.098 0.000 2.489 257 R HA 0.246 4.586 4.340 -0.000 0.000 0.287 257 R C 0.096 176.320 176.300 -0.127 0.000 1.053 257 R CA 0.074 56.107 56.100 -0.111 0.000 1.036 257 R CB 0.621 30.857 30.300 -0.108 0.000 0.966 257 R HN 0.691 nan 8.270 nan 0.000 0.432 258 T N -0.456 114.014 114.554 -0.140 0.000 2.916 258 T HA 0.307 4.657 4.350 -0.000 0.000 0.292 258 T C -0.008 174.588 174.700 -0.173 0.000 1.055 258 T CA -1.270 60.739 62.100 -0.152 0.000 1.009 258 T CB 1.516 70.293 68.868 -0.151 0.000 1.118 258 T HN 0.599 nan 8.240 nan 0.000 0.497 259 N N 0.192 118.792 118.700 -0.166 0.000 2.328 259 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 259 N C 0.772 176.170 175.510 -0.186 0.000 1.286 259 N CA -0.147 52.802 53.050 -0.168 0.000 0.949 259 N CB -0.468 37.967 38.487 -0.086 0.000 1.136 259 N HN 0.781 nan 8.380 nan 0.000 0.550 260 H N -1.136 117.899 119.070 -0.057 0.000 2.387 260 H HA 0.057 4.613 4.556 -0.000 0.000 0.299 260 H C 1.115 176.406 175.328 -0.061 0.000 1.090 260 H CA 1.668 57.687 56.048 -0.049 0.000 1.332 260 H CB 0.171 29.916 29.762 -0.029 0.000 1.386 260 H HN 0.530 nan 8.280 nan 0.000 0.516 261 K N -0.413 120.001 120.400 0.024 0.000 2.515 261 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 261 K C 1.042 177.580 176.600 -0.102 0.000 1.038 261 K CA 0.600 56.860 56.287 -0.045 0.000 0.967 261 K CB 0.419 32.860 32.500 -0.099 0.000 0.780 261 K HN 0.501 nan 8.250 nan 0.000 0.483 262 G N 0.718 109.446 108.800 -0.119 0.000 2.157 262 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 262 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 262 G C 0.135 174.925 174.900 -0.183 0.000 0.979 262 G CA 0.060 45.080 45.100 -0.134 0.000 0.650 262 G HN 0.456 nan 8.290 nan 0.000 0.529 263 A N 0.056 122.715 122.820 -0.269 0.000 2.401 263 A HA 0.688 5.008 4.320 -0.000 0.000 0.259 263 A C 0.657 178.123 177.584 -0.197 0.000 1.103 263 A CA -0.199 51.652 52.037 -0.311 0.000 0.789 263 A CB 0.281 18.946 19.000 -0.558 0.000 1.035 263 A HN 0.782 nan 8.150 nan 0.000 0.491 264 I N 2.664 123.143 120.570 -0.152 0.000 2.452 264 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 264 I C 0.399 176.448 176.117 -0.113 0.000 1.079 264 I CA -0.067 61.159 61.300 -0.125 0.000 1.387 264 I CB 0.519 38.459 38.000 -0.100 0.000 1.404 264 I HN 0.587 nan 8.210 nan 0.000 0.522 265 E N 6.318 126.444 120.200 -0.123 0.000 2.344 265 E HA 0.243 4.593 4.350 -0.000 0.000 0.270 265 E C -0.486 176.036 176.600 -0.129 0.000 1.021 265 E CA -0.068 56.249 56.400 -0.138 0.000 0.887 265 E CB 1.611 31.208 29.700 -0.171 0.000 0.997 265 E HN 0.437 nan 8.360 nan 0.000 0.429 266 V N 0.504 120.351 119.914 -0.112 0.000 2.876 266 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 266 V C -0.078 175.981 176.094 -0.057 0.000 1.085 266 V CA -1.269 60.992 62.300 -0.065 0.000 0.945 266 V CB 1.928 33.751 31.823 -0.000 0.000 1.017 266 V HN 0.639 nan 8.190 nan 0.000 0.428 267 N N 3.288 121.955 118.700 -0.054 0.000 2.431 267 N HA 0.501 5.240 4.740 -0.000 0.000 0.289 267 N C 1.270 176.758 175.510 -0.038 0.000 1.277 267 N CA 0.040 53.057 53.050 -0.054 0.000 0.972 267 N CB 0.546 38.986 38.487 -0.078 0.000 1.143 267 N HN 1.004 nan 8.380 nan 0.000 0.578 268 A N -1.089 121.583 122.820 -0.247 0.000 2.032 268 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 268 A C 1.063 178.460 177.584 -0.311 0.000 1.165 268 A CA 1.257 53.049 52.037 -0.408 0.000 0.645 268 A CB -1.203 17.293 19.000 -0.840 0.000 0.807 268 A HN 0.694 nan 8.150 nan 0.000 0.453 269 Y N -1.918 118.448 120.300 0.110 0.000 2.607 269 Y HA 0.252 4.802 4.550 -0.000 0.000 0.266 269 Y C 0.762 176.755 175.900 0.155 0.000 1.178 269 Y CA -0.242 57.936 58.100 0.130 0.000 1.226 269 Y CB 0.343 38.869 38.460 0.110 0.000 1.144 269 Y HN 0.132 nan 8.280 nan 0.000 0.528 270 M N -0.871 118.842 119.600 0.188 0.000 2.899 270 M HA -0.309 4.171 4.480 -0.000 0.000 0.195 270 M C -0.666 175.667 176.300 0.056 0.000 0.603 270 M CA 0.940 56.329 55.300 0.149 0.000 0.712 270 M CB -2.524 30.204 32.600 0.212 0.000 2.569 270 M HN 0.437 nan 8.290 nan 0.000 0.406 271 Q N 1.039 120.782 119.800 -0.095 0.000 2.261 271 Q HA 0.491 4.831 4.340 -0.000 0.000 0.252 271 Q C 1.142 177.014 176.000 -0.214 0.000 0.915 271 Q CA 0.153 55.724 55.803 -0.386 0.000 0.915 271 Q CB 1.218 29.743 28.738 -0.356 0.000 1.204 271 Q HN 0.468 nan 8.270 nan 0.000 0.421 272 T N -1.491 112.928 114.554 -0.225 0.000 2.771 272 T HA 0.036 4.386 4.350 -0.000 0.000 0.290 272 T C 1.179 175.802 174.700 -0.129 0.000 1.005 272 T CA -0.391 61.624 62.100 -0.143 0.000 0.944 272 T CB 0.401 69.202 68.868 -0.111 0.000 1.147 272 T HN 0.764 nan 8.240 nan 0.000 0.534 273 N N -0.436 118.204 118.700 -0.099 0.000 2.512 273 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 273 N C 0.081 175.556 175.510 -0.060 0.000 1.073 273 N CA 0.125 53.129 53.050 -0.077 0.000 0.911 273 N CB -0.407 38.038 38.487 -0.070 0.000 0.964 273 N HN 0.385 nan 8.380 nan 0.000 0.447 274 V N 1.812 121.690 119.914 -0.059 0.000 2.407 274 V HA 0.084 4.204 4.120 -0.000 0.000 0.278 274 V C 0.372 176.454 176.094 -0.020 0.000 1.037 274 V CA -0.835 61.450 62.300 -0.025 0.000 0.900 274 V CB 1.197 33.019 31.823 -0.002 0.000 0.983 274 V HN 0.219 nan 8.190 nan 0.000 0.459 275 Q N 4.196 124.000 119.800 0.006 0.000 2.398 275 Q HA -0.093 4.247 4.340 -0.000 0.000 0.329 275 Q C 0.486 176.538 176.000 0.088 0.000 1.079 275 Q CA 1.239 57.058 55.803 0.027 0.000 1.041 275 Q CB -0.150 28.611 28.738 0.038 0.000 1.084 275 Q HN 0.755 nan 8.270 nan 0.000 0.386 276 D N 1.339 121.797 120.400 0.097 0.000 3.079 276 D HA -0.153 4.486 4.640 -0.000 0.000 0.214 276 D C -1.169 175.320 176.300 0.315 0.000 1.145 276 D CA 1.039 55.200 54.000 0.268 0.000 0.958 276 D CB -1.286 39.686 40.800 0.287 0.000 1.117 276 D HN 0.303 nan 8.370 nan 0.000 0.416 277 V N 1.077 121.057 119.914 0.109 0.000 2.417 277 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 277 V C -0.040 176.024 176.094 -0.050 0.000 1.024 277 V CA -0.593 61.756 62.300 0.082 0.000 0.861 277 V CB 1.399 33.236 31.823 0.022 0.000 0.985 277 V HN -0.047 nan 8.190 nan 0.000 0.436 278 Y N 2.084 122.375 120.300 -0.015 0.000 2.562 278 Y HA 0.858 5.407 4.550 -0.000 0.000 0.343 278 Y C 0.324 176.213 175.900 -0.019 0.000 1.025 278 Y CA -0.805 57.294 58.100 -0.000 0.000 1.082 278 Y CB 2.215 40.686 38.460 0.018 0.000 1.264 278 Y HN 0.736 nan 8.280 nan 0.000 0.478 279 A N 0.839 123.732 122.820 0.121 0.000 2.498 279 A HA 0.995 5.315 4.320 -0.000 0.000 0.298 279 A C -1.560 176.054 177.584 0.049 0.000 1.075 279 A CA -0.292 51.781 52.037 0.060 0.000 0.714 279 A CB 1.464 20.468 19.000 0.006 0.000 1.299 279 A HN 1.157 nan 8.150 nan 0.000 0.407 280 A N 0.022 122.860 122.820 0.030 0.000 2.589 280 A HA 0.972 5.292 4.320 -0.000 0.000 0.296 280 A C 0.312 177.912 177.584 0.026 0.000 1.062 280 A CA 0.409 52.450 52.037 0.006 0.000 0.686 280 A CB 0.650 19.645 19.000 -0.009 0.000 1.282 280 A HN 2.941 nan 8.150 nan 0.000 0.404 281 G N 0.982 109.810 108.800 0.046 0.000 2.508 281 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.220 281 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.220 281 G C 0.106 175.141 174.900 0.225 0.000 1.287 281 G CA 0.596 45.745 45.100 0.082 0.000 0.916 281 G HN 0.851 nan 8.290 nan 0.000 0.574 282 D N -0.030 120.469 120.400 0.165 0.000 2.263 282 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 282 D C 2.508 178.997 176.300 0.314 0.000 0.971 282 D CA 1.970 56.111 54.000 0.235 0.000 0.867 282 D CB -0.546 40.329 40.800 0.125 0.000 0.929 282 D HN 0.932 nan 8.370 nan 0.000 0.492 283 C N -0.654 118.750 119.300 0.173 0.000 2.562 283 C HA 0.653 5.113 4.460 -0.000 0.000 0.266 283 C C 1.186 176.185 174.990 0.016 0.000 1.382 283 C CA -0.596 58.479 59.018 0.096 0.000 1.742 283 C CB -1.042 26.739 27.740 0.068 0.000 1.812 283 C HN 0.122 nan 8.230 nan 0.000 0.559 284 A N 1.239 124.073 122.820 0.023 0.000 2.313 284 A HA 0.737 5.057 4.320 -0.000 0.000 0.323 284 A C 0.321 177.748 177.584 -0.262 0.000 1.133 284 A CA 0.365 52.353 52.037 -0.082 0.000 0.847 284 A CB 0.438 19.414 19.000 -0.039 0.000 1.308 284 A HN 0.649 nan 8.150 nan 0.000 0.475 285 T N -1.545 112.888 114.554 -0.201 0.000 2.874 285 T HA 0.568 4.918 4.350 -0.000 0.000 0.281 285 T C -0.516 174.079 174.700 -0.175 0.000 0.994 285 T CA -0.106 61.879 62.100 -0.192 0.000 1.015 285 T CB 0.310 69.220 68.868 0.069 0.000 1.028 285 T HN 0.597 nan 8.240 nan 0.000 0.523 286 H N 0.001 119.223 119.070 0.253 0.000 2.887 286 H HA 0.295 4.850 4.556 -0.000 0.000 0.300 286 H C -1.126 174.295 175.328 0.154 0.000 1.038 286 H CA -0.873 55.310 56.048 0.224 0.000 1.352 286 H CB 0.396 30.255 29.762 0.162 0.000 1.473 286 H HN 0.703 nan 8.280 nan 0.000 0.503 287 Y N 3.773 124.087 120.300 0.023 0.000 2.810 287 Y HA -0.106 4.444 4.550 -0.000 0.000 0.332 287 Y C -0.012 175.869 175.900 -0.031 0.000 1.243 287 Y CA 0.486 58.396 58.100 -0.317 0.000 1.537 287 Y CB 0.123 38.369 38.460 -0.356 0.000 1.265 287 Y HN 0.626 nan 8.280 nan 0.000 0.572 288 H N 6.600 125.198 119.070 -0.786 0.000 2.552 288 H HA 0.198 4.754 4.556 -0.000 0.000 0.311 288 H C 0.787 175.643 175.328 -0.785 0.000 1.071 288 H CA -0.161 55.562 56.048 -0.541 0.000 1.307 288 H CB 1.491 31.063 29.762 -0.316 0.000 1.416 288 H HN 0.769 nan 8.280 nan 0.000 0.464 289 V N 5.835 125.534 119.914 -0.358 0.000 2.324 289 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 289 V C 2.165 178.236 176.094 -0.039 0.000 1.060 289 V CA 1.517 63.716 62.300 -0.168 0.000 1.042 289 V CB -0.330 31.421 31.823 -0.120 0.000 0.650 289 V HN 0.693 nan 8.190 nan 0.000 0.450 290 I N -0.577 120.105 120.570 0.186 0.000 2.494 290 I HA -0.036 4.134 4.170 -0.000 0.000 0.250 290 I C 2.296 178.367 176.117 -0.077 0.000 1.112 290 I CA 1.190 62.530 61.300 0.066 0.000 1.438 290 I CB -1.120 36.933 38.000 0.088 0.000 1.111 290 I HN 0.312 nan 8.210 nan 0.000 0.431 291 K N 1.059 121.319 120.400 -0.232 0.000 2.148 291 K HA -0.079 4.240 4.320 -0.000 0.000 0.204 291 K C 0.143 176.641 176.600 -0.171 0.000 1.050 291 K CA 0.536 56.646 56.287 -0.295 0.000 0.942 291 K CB 0.040 32.255 32.500 -0.474 0.000 0.724 291 K HN 0.289 nan 8.250 nan 0.000 0.446 292 E N -0.387 119.671 120.200 -0.237 0.000 2.694 292 E HA -0.230 4.120 4.350 -0.000 0.000 0.272 292 E C -0.653 175.937 176.600 -0.016 0.000 1.040 292 E CA 0.400 56.711 56.400 -0.149 0.000 0.809 292 E CB -1.551 28.174 29.700 0.041 0.000 1.389 292 E HN 0.220 nan 8.360 nan 0.000 0.413 293 I N -0.518 119.961 120.570 -0.153 0.000 2.969 293 I HA 0.237 4.406 4.170 -0.000 0.000 0.307 293 I C -0.319 175.812 176.117 0.024 0.000 1.149 293 I CA -0.831 60.496 61.300 0.045 0.000 1.008 293 I CB 1.516 39.529 38.000 0.022 0.000 1.232 293 I HN -0.013 nan 8.210 nan 0.000 0.435 294 H N 3.476 122.625 119.070 0.132 0.000 2.934 294 H HA 0.266 4.822 4.556 -0.000 0.000 0.273 294 H C -0.517 174.878 175.328 0.111 0.000 1.121 294 H CA 0.236 56.375 56.048 0.151 0.000 1.451 294 H CB 0.158 30.001 29.762 0.136 0.000 1.469 294 H HN 0.343 nan 8.280 nan 0.000 0.476 295 D N 0.620 121.125 120.400 0.175 0.000 2.511 295 D HA 0.100 4.740 4.640 -0.000 0.000 0.276 295 D C -0.469 175.981 176.300 0.250 0.000 1.220 295 D CA -0.366 53.750 54.000 0.193 0.000 1.077 295 D CB 0.936 41.868 40.800 0.220 0.000 1.126 295 D HN 0.627 nan 8.370 nan 0.000 0.583 296 H N 0.606 119.763 119.070 0.146 0.000 3.177 296 H HA 0.346 4.901 4.556 -0.000 0.000 0.314 296 H C -1.015 174.474 175.328 0.269 0.000 1.059 296 H CA -0.326 55.827 56.048 0.175 0.000 1.515 296 H CB 0.087 29.881 29.762 0.052 0.000 1.672 296 H HN 0.206 nan 8.280 nan 0.000 0.514 297 I N 7.626 128.321 120.570 0.209 0.000 2.750 297 I HA 0.193 4.363 4.170 -0.000 0.000 0.279 297 I C -2.440 173.538 176.117 -0.232 0.000 1.206 297 I CA -1.752 59.519 61.300 -0.047 0.000 1.101 297 I CB 1.484 39.479 38.000 -0.008 0.000 1.431 297 I HN 0.325 nan 8.210 nan 0.000 0.551 298 P HA 0.287 nan 4.420 nan 0.000 0.271 298 P C -0.629 176.573 177.300 -0.163 0.000 1.233 298 P CA 0.124 63.099 63.100 -0.209 0.000 0.764 298 P CB 1.744 33.341 31.700 -0.173 0.000 0.825 299 I N 2.009 122.471 120.570 -0.181 0.000 2.984 299 I HA 0.418 4.588 4.170 -0.000 0.000 0.303 299 I C 1.214 177.267 176.117 -0.108 0.000 1.381 299 I CA -0.548 60.679 61.300 -0.121 0.000 0.988 299 I CB 1.802 39.732 38.000 -0.115 0.000 1.307 299 I HN 0.376 nan 8.210 nan 0.000 0.460 300 G N 1.378 110.134 108.800 -0.074 0.000 2.403 300 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.216 300 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.216 300 G C 1.143 176.007 174.900 -0.060 0.000 1.154 300 G CA 1.376 46.435 45.100 -0.068 0.000 0.784 300 G HN 0.763 nan 8.290 nan 0.000 0.538 301 T N -0.729 113.793 114.554 -0.054 0.000 2.652 301 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 301 T C 2.305 176.986 174.700 -0.031 0.000 1.039 301 T CA 2.170 64.246 62.100 -0.040 0.000 1.153 301 T CB -1.106 67.739 68.868 -0.038 0.000 0.863 301 T HN 0.139 nan 8.240 nan 0.000 0.428 302 T N 2.205 116.726 114.554 -0.056 0.000 2.759 302 T HA 0.023 4.373 4.350 -0.000 0.000 0.269 302 T C 2.452 177.102 174.700 -0.083 0.000 1.042 302 T CA 1.379 63.446 62.100 -0.055 0.000 1.140 302 T CB -0.891 67.855 68.868 -0.202 0.000 0.864 302 T HN 0.625 nan 8.240 nan 0.000 0.455 303 A N 2.427 125.192 122.820 -0.091 0.000 1.877 303 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 303 A C 2.316 179.870 177.584 -0.050 0.000 1.186 303 A CA 1.570 53.569 52.037 -0.065 0.000 0.620 303 A CB -0.671 18.295 19.000 -0.057 0.000 0.822 303 A HN 0.403 nan 8.150 nan 0.000 0.443 304 N N -0.004 118.672 118.700 -0.040 0.000 2.084 304 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 304 N C 1.709 177.214 175.510 -0.008 0.000 1.030 304 N CA 1.578 54.613 53.050 -0.026 0.000 0.849 304 N CB -0.331 38.142 38.487 -0.023 0.000 1.012 304 N HN 0.558 nan 8.380 nan 0.000 0.423 305 K N 1.135 121.545 120.400 0.017 0.000 1.991 305 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 305 K C 2.141 178.768 176.600 0.044 0.000 1.049 305 K CA 1.162 57.495 56.287 0.076 0.000 0.932 305 K CB -0.225 32.385 32.500 0.184 0.000 0.717 305 K HN 0.286 nan 8.250 nan 0.000 0.441 306 Q N -0.160 119.595 119.800 -0.076 0.000 2.096 306 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 306 Q C 2.287 178.245 176.000 -0.069 0.000 0.982 306 Q CA 1.522 57.209 55.803 -0.193 0.000 0.850 306 Q CB -0.289 28.262 28.738 -0.313 0.000 0.901 306 Q HN 0.502 nan 8.270 nan 0.000 0.422 307 G N 1.105 109.876 108.800 -0.047 0.000 2.433 307 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 307 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 307 G C 1.357 176.240 174.900 -0.030 0.000 1.186 307 G CA 0.943 46.020 45.100 -0.037 0.000 0.779 307 G HN 0.256 nan 8.290 nan 0.000 0.543 308 R N -0.598 119.892 120.500 -0.017 0.000 2.096 308 R HA -0.082 4.257 4.340 -0.000 0.000 0.240 308 R C 2.449 178.753 176.300 0.006 0.000 1.139 308 R CA 1.353 57.446 56.100 -0.011 0.000 0.952 308 R CB -0.403 29.901 30.300 0.006 0.000 0.854 308 R HN 0.291 nan 8.270 nan 0.000 0.436 309 L N 0.577 121.825 121.223 0.041 0.000 2.046 309 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 309 L C 2.501 179.417 176.870 0.077 0.000 1.077 309 L CA 2.015 56.906 54.840 0.085 0.000 0.747 309 L CB -1.214 40.932 42.059 0.146 0.000 0.896 309 L HN 0.356 nan 8.230 nan 0.000 0.432 310 A N -0.565 122.283 122.820 0.047 0.000 1.883 310 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 310 A C 2.433 179.970 177.584 -0.079 0.000 1.186 310 A CA 1.795 53.859 52.037 0.045 0.000 0.624 310 A CB -1.343 17.680 19.000 0.038 0.000 0.822 310 A HN 0.438 nan 8.150 nan 0.000 0.444 311 G N -0.249 108.496 108.800 -0.091 0.000 2.446 311 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 311 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 311 G C 1.585 176.405 174.900 -0.133 0.000 1.168 311 G CA 1.105 46.114 45.100 -0.151 0.000 0.771 311 G HN 0.431 nan 8.290 nan 0.000 0.551 312 L N 0.431 121.617 121.223 -0.062 0.000 2.017 312 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 312 L C 2.750 179.613 176.870 -0.012 0.000 1.073 312 L CA 1.061 55.884 54.840 -0.029 0.000 0.745 312 L CB -0.376 41.691 42.059 0.014 0.000 0.894 312 L HN 0.174 nan 8.230 nan 0.000 0.432 313 N N -0.304 118.411 118.700 0.026 0.000 2.244 313 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 313 N C 1.871 177.387 175.510 0.011 0.000 1.016 313 N CA 1.278 54.380 53.050 0.088 0.000 0.866 313 N CB -0.103 38.544 38.487 0.268 0.000 0.980 313 N HN 0.384 nan 8.380 nan 0.000 0.430 314 M N 0.315 119.777 119.600 -0.230 0.000 2.296 314 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 314 M C 1.518 177.821 176.300 0.004 0.000 1.064 314 M CA 1.055 56.157 55.300 -0.330 0.000 1.109 314 M CB -0.082 32.267 32.600 -0.419 0.000 1.396 314 M HN 0.021 nan 8.290 nan 0.000 0.430 315 L N -0.343 120.872 121.223 -0.013 0.000 2.599 315 L HA -0.018 4.322 4.340 -0.000 0.000 0.230 315 L C -0.128 176.766 176.870 0.039 0.000 1.141 315 L CA -0.117 54.744 54.840 0.036 0.000 0.877 315 L CB -0.325 41.714 42.059 -0.033 0.000 1.009 315 L HN 0.277 nan 8.230 nan 0.000 0.447 316 D N 0.428 120.847 120.400 0.033 0.000 2.907 316 D HA -0.179 4.461 4.640 -0.000 0.000 0.226 316 D C 0.117 176.414 176.300 -0.005 0.000 1.141 316 D CA 0.940 54.951 54.000 0.018 0.000 0.779 316 D CB -1.024 39.791 40.800 0.026 0.000 1.095 316 D HN 0.369 nan 8.370 nan 0.000 0.430 317 K N 0.787 121.185 120.400 -0.004 0.000 2.291 317 K HA 0.262 4.581 4.320 -0.000 0.000 0.242 317 K C 0.366 176.964 176.600 -0.004 0.000 1.098 317 K CA -0.823 55.462 56.287 -0.004 0.000 1.036 317 K CB 0.873 33.374 32.500 0.001 0.000 1.655 317 K HN -0.097 nan 8.250 nan 0.000 0.432 318 R N 2.858 123.332 120.500 -0.043 0.000 2.458 318 R HA 0.048 4.388 4.340 -0.000 0.000 0.303 318 R C -0.612 175.701 176.300 0.021 0.000 1.013 318 R CA 0.633 56.668 56.100 -0.107 0.000 1.026 318 R CB 0.129 30.287 30.300 -0.237 0.000 0.948 318 R HN 0.441 nan 8.270 nan 0.000 0.417 319 R N 2.889 123.478 120.500 0.149 0.000 2.515 319 R HA 0.505 4.844 4.340 -0.000 0.000 0.278 319 R C -1.466 175.069 176.300 0.393 0.000 1.107 319 R CA -0.541 55.701 56.100 0.236 0.000 0.945 319 R CB 1.486 31.879 30.300 0.155 0.000 1.219 319 R HN 0.730 nan 8.270 nan 0.000 0.434 320 A N 3.924 126.955 122.820 0.351 0.000 2.354 320 A HA 0.340 4.660 4.320 -0.000 0.000 0.269 320 A C -0.763 176.934 177.584 0.188 0.000 1.109 320 A CA -0.353 51.799 52.037 0.191 0.000 0.800 320 A CB 0.250 19.268 19.000 0.029 0.000 1.045 320 A HN 0.613 nan 8.150 nan 0.000 0.489 321 F N 2.485 122.449 119.950 0.024 0.000 2.445 321 F HA 0.353 4.880 4.527 -0.000 0.000 0.359 321 F C 0.982 176.811 175.800 0.048 0.000 1.101 321 F CA -0.559 57.475 58.000 0.057 0.000 1.177 321 F CB 0.943 39.986 39.000 0.073 0.000 1.110 321 F HN 0.540 nan 8.300 nan 0.000 0.522 322 K N 4.201 124.337 120.400 -0.440 0.000 2.296 322 K HA 0.307 4.627 4.320 -0.000 0.000 0.200 322 K C 0.783 177.138 176.600 -0.409 0.000 1.048 322 K CA 0.755 56.862 56.287 -0.300 0.000 0.966 322 K CB -0.735 31.771 32.500 0.010 0.000 0.754 322 K HN 0.925 nan 8.250 nan 0.000 0.466 323 G N -0.096 108.019 108.800 -1.141 0.000 2.392 323 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.677 323 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.677 323 G C -0.804 173.836 174.900 -0.434 0.000 1.334 323 G CA -0.408 44.300 45.100 -0.654 0.000 0.961 323 G HN 0.030 nan 8.290 nan 0.000 0.616 324 T N -0.857 113.610 114.554 -0.145 0.000 2.918 324 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 324 T C 1.468 175.914 174.700 -0.425 0.000 1.001 324 T CA -0.231 61.766 62.100 -0.171 0.000 1.041 324 T CB 0.782 69.589 68.868 -0.101 0.000 1.028 324 T HN 0.728 nan 8.240 nan 0.000 0.511 325 L N 2.281 123.310 121.223 -0.324 0.000 2.693 325 L HA 0.349 4.689 4.340 -0.000 0.000 0.235 325 L C 1.817 178.521 176.870 -0.276 0.000 1.127 325 L CA 0.064 54.697 54.840 -0.345 0.000 0.914 325 L CB 0.088 42.086 42.059 -0.102 0.000 1.193 325 L HN 1.018 nan 8.230 nan 0.000 0.502 326 G N 0.797 109.452 108.800 -0.242 0.000 2.176 326 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.252 326 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.252 326 G C 0.322 175.190 174.900 -0.053 0.000 1.024 326 G CA 0.412 45.468 45.100 -0.073 0.000 0.755 326 G HN 0.269 nan 8.290 nan 0.000 0.507 327 T N 0.410 114.926 114.554 -0.064 0.000 2.928 327 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 327 T C 0.779 175.459 174.700 -0.033 0.000 1.035 327 T CA 0.847 62.923 62.100 -0.039 0.000 1.145 327 T CB 1.606 70.454 68.868 -0.034 0.000 0.963 327 T HN 1.438 nan 8.240 nan 0.000 0.545 328 G N 1.646 110.438 108.800 -0.013 0.000 2.719 328 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 328 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 328 G C -1.669 173.264 174.900 0.055 0.000 1.411 328 G CA -0.575 44.531 45.100 0.009 0.000 0.991 328 G HN 0.804 nan 8.290 nan 0.000 0.509 329 I N 1.433 122.043 120.570 0.066 0.000 2.619 329 I HA 0.668 4.837 4.170 -0.000 0.000 0.292 329 I C -1.335 174.844 176.117 0.103 0.000 1.100 329 I CA -1.283 60.073 61.300 0.093 0.000 1.043 329 I CB 1.990 40.029 38.000 0.065 0.000 1.239 329 I HN 0.379 nan 8.210 nan 0.000 0.420 330 I N 6.729 127.376 120.570 0.129 0.000 2.582 330 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 330 I C -0.658 175.549 176.117 0.150 0.000 1.066 330 I CA -0.772 60.611 61.300 0.139 0.000 1.053 330 I CB 2.165 40.248 38.000 0.138 0.000 1.241 330 I HN 0.433 nan 8.210 nan 0.000 0.421 331 K N 5.592 126.095 120.400 0.171 0.000 2.276 331 K HA 0.347 4.667 4.320 -0.000 0.000 0.285 331 K C -1.613 175.133 176.600 0.244 0.000 1.062 331 K CA -0.240 56.149 56.287 0.170 0.000 0.918 331 K CB 0.769 33.363 32.500 0.156 0.000 1.055 331 K HN 0.458 nan 8.250 nan 0.000 0.477 332 F N 8.113 128.077 119.950 0.024 0.000 2.513 332 F HA 0.214 4.740 4.527 -0.001 0.000 0.358 332 F C 0.117 175.894 175.800 -0.040 0.000 1.118 332 F CA -0.555 57.444 58.000 -0.003 0.000 1.037 332 F CB 0.320 39.322 39.000 0.003 0.000 1.276 332 F HN 0.742 nan 8.300 nan 0.000 0.446 333 M N 2.326 121.613 119.600 -0.522 0.000 7.319 333 M HA -0.433 4.047 4.480 -0.000 0.000 0.304 333 M C 0.763 176.906 176.300 -0.261 0.000 0.480 333 M CA 2.248 57.199 55.300 -0.583 0.000 1.311 333 M CB -1.685 30.280 32.600 -1.058 0.000 0.421 333 M HN 0.624 nan 8.290 nan 0.000 0.665 334 N N 0.457 119.052 118.700 -0.174 0.000 2.398 334 N HA 0.402 5.142 4.740 -0.000 0.000 0.188 334 N C -0.014 175.496 175.510 -0.001 0.000 1.122 334 N CA -0.148 52.883 53.050 -0.033 0.000 0.866 334 N CB 0.288 38.801 38.487 0.044 0.000 0.970 334 N HN 0.231 nan 8.380 nan 0.000 0.462 335 L N 0.440 121.669 121.223 0.011 0.000 2.334 335 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 335 L C -0.121 176.797 176.870 0.080 0.000 1.036 335 L CA -0.477 54.402 54.840 0.065 0.000 0.807 335 L CB 1.821 43.956 42.059 0.127 0.000 1.231 335 L HN -0.056 nan 8.230 nan 0.000 0.438 336 T N 3.855 118.446 114.554 0.062 0.000 2.771 336 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 336 T C -0.324 174.416 174.700 0.067 0.000 0.982 336 T CA -0.396 61.745 62.100 0.069 0.000 0.978 336 T CB 0.823 69.717 68.868 0.044 0.000 0.930 336 T HN 0.257 nan 8.240 nan 0.000 0.447 337 L N 2.911 124.186 121.223 0.087 0.000 2.319 337 L HA 0.835 5.174 4.340 -0.000 0.000 0.281 337 L C -0.023 176.968 176.870 0.201 0.000 1.005 337 L CA -0.936 53.944 54.840 0.067 0.000 0.828 337 L CB 1.296 43.335 42.059 -0.033 0.000 1.227 337 L HN 0.680 nan 8.230 nan 0.000 0.415 338 A N 3.655 126.629 122.820 0.258 0.000 2.449 338 A HA 0.977 5.297 4.320 -0.000 0.000 0.302 338 A C -0.908 176.841 177.584 0.275 0.000 1.048 338 A CA -0.727 51.452 52.037 0.237 0.000 0.708 338 A CB 2.017 21.093 19.000 0.127 0.000 1.274 338 A HN 0.822 nan 8.150 nan 0.000 0.410 339 R N -0.222 120.354 120.500 0.127 0.000 2.739 339 R HA 0.927 5.267 4.340 -0.000 0.000 0.271 339 R C -0.716 175.573 176.300 -0.017 0.000 1.010 339 R CA -0.146 55.955 56.100 0.003 0.000 0.897 339 R CB 1.433 31.570 30.300 -0.271 0.000 1.236 339 R HN 0.829 nan 8.270 nan 0.000 0.466 340 T N -0.496 114.046 114.554 -0.020 0.000 2.786 340 T HA 0.603 4.952 4.350 -0.000 0.000 0.316 340 T C 0.039 174.742 174.700 0.004 0.000 1.503 340 T CA 0.435 62.530 62.100 -0.009 0.000 1.019 340 T CB 0.884 69.754 68.868 0.003 0.000 1.415 340 T HN 1.570 nan 8.240 nan 0.000 0.496 341 G N 1.599 110.420 108.800 0.036 0.000 2.564 341 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.273 341 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.273 341 G C -0.647 174.276 174.900 0.039 0.000 1.242 341 G CA 0.102 45.251 45.100 0.082 0.000 0.951 341 G HN 0.995 nan 8.290 nan 0.000 0.564 342 L N 1.842 123.044 121.223 -0.035 0.000 2.350 342 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 342 L C 0.852 177.637 176.870 -0.142 0.000 1.099 342 L CA -0.680 54.087 54.840 -0.122 0.000 0.808 342 L CB 1.185 43.134 42.059 -0.185 0.000 1.149 342 L HN 0.904 nan 8.230 nan 0.000 0.442 343 N N 0.790 119.395 118.700 -0.158 0.000 2.476 343 N HA 0.121 4.861 4.740 -0.000 0.000 0.287 343 N C 0.408 175.765 175.510 -0.254 0.000 1.262 343 N CA -0.586 52.366 53.050 -0.163 0.000 0.980 343 N CB 0.418 38.833 38.487 -0.120 0.000 1.163 343 N HN 0.507 nan 8.380 nan 0.000 0.592 344 E N -0.288 119.779 120.200 -0.222 0.000 2.106 344 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 344 E C 1.306 177.785 176.600 -0.201 0.000 0.984 344 E CA 1.053 57.272 56.400 -0.301 0.000 0.806 344 E CB -0.108 29.553 29.700 -0.065 0.000 0.750 344 E HN 0.537 nan 8.360 nan 0.000 0.458 345 K N 1.008 121.343 120.400 -0.109 0.000 2.063 345 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 345 K C 2.089 178.621 176.600 -0.113 0.000 1.048 345 K CA 1.388 57.629 56.287 -0.076 0.000 0.928 345 K CB -0.030 32.447 32.500 -0.039 0.000 0.713 345 K HN 0.105 nan 8.250 nan 0.000 0.442 346 E N 0.291 120.404 120.200 -0.146 0.000 2.072 346 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 346 E C 2.056 178.545 176.600 -0.185 0.000 0.985 346 E CA 1.003 57.309 56.400 -0.158 0.000 0.801 346 E CB -0.080 29.516 29.700 -0.173 0.000 0.750 346 E HN 0.340 nan 8.360 nan 0.000 0.452 347 A N 1.749 124.411 122.820 -0.263 0.000 1.877 347 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 347 A C 1.954 179.456 177.584 -0.137 0.000 1.186 347 A CA 1.516 53.392 52.037 -0.268 0.000 0.620 347 A CB -0.320 18.302 19.000 -0.630 0.000 0.822 347 A HN 0.038 nan 8.150 nan 0.000 0.443 348 K N -0.821 119.511 120.400 -0.113 0.000 2.032 348 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 348 K C 2.099 178.541 176.600 -0.264 0.000 1.048 348 K CA 1.245 57.462 56.287 -0.117 0.000 0.927 348 K CB -0.544 31.924 32.500 -0.052 0.000 0.712 348 K HN 0.481 nan 8.250 nan 0.000 0.441 349 G N 1.080 109.783 108.800 -0.161 0.000 2.432 349 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 349 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 349 G C 1.351 176.218 174.900 -0.055 0.000 1.135 349 G CA 0.570 45.605 45.100 -0.109 0.000 0.767 349 G HN 0.136 nan 8.290 nan 0.000 0.550 350 L N -1.129 120.055 121.223 -0.066 0.000 2.567 350 L HA 0.255 4.595 4.340 -0.000 0.000 0.225 350 L C 0.713 177.646 176.870 0.105 0.000 1.119 350 L CA -0.072 54.775 54.840 0.012 0.000 0.871 350 L CB -0.108 41.927 42.059 -0.041 0.000 1.036 350 L HN 0.343 nan 8.230 nan 0.000 0.459 351 H N -0.984 118.092 119.070 0.010 0.000 2.770 351 H HA -0.158 4.398 4.556 -0.000 0.000 0.309 351 H C -0.168 175.178 175.328 0.030 0.000 1.206 351 H CA 0.351 56.413 56.048 0.024 0.000 1.147 351 H CB -1.834 27.935 29.762 0.012 0.000 1.422 351 H HN 0.219 nan 8.280 nan 0.000 0.420 352 I N 2.486 123.107 120.570 0.086 0.000 2.312 352 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 352 I C -1.708 174.488 176.117 0.131 0.000 1.031 352 I CA -1.910 59.440 61.300 0.083 0.000 1.293 352 I CB 1.051 39.074 38.000 0.038 0.000 1.403 352 I HN -0.038 nan 8.210 nan 0.000 0.484 353 P HA 0.034 nan 4.420 nan 0.000 0.265 353 P C -1.407 175.913 177.300 0.033 0.000 1.222 353 P CA 0.385 63.499 63.100 0.023 0.000 0.767 353 P CB 0.053 31.751 31.700 -0.003 0.000 0.801 354 Y N 0.760 120.980 120.300 -0.133 0.000 2.609 354 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 354 Y C -0.749 174.967 175.900 -0.306 0.000 1.058 354 Y CA -1.359 56.606 58.100 -0.224 0.000 1.055 354 Y CB 1.800 40.155 38.460 -0.175 0.000 1.292 354 Y HN 0.153 nan 8.280 nan 0.000 0.476 355 K N 0.420 120.525 120.400 -0.493 0.000 2.409 355 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 355 K C -1.252 175.174 176.600 -0.290 0.000 1.036 355 K CA -0.953 55.020 56.287 -0.522 0.000 0.871 355 K CB 2.471 34.603 32.500 -0.612 0.000 1.374 355 K HN 0.928 nan 8.250 nan 0.000 0.459 356 T N -2.284 112.258 114.554 -0.019 0.000 2.906 356 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 356 T C -0.714 174.131 174.700 0.242 0.000 1.061 356 T CA -0.830 61.372 62.100 0.170 0.000 1.000 356 T CB 1.313 70.281 68.868 0.166 0.000 1.103 356 T HN 0.348 nan 8.240 nan 0.000 0.486 357 V N -0.718 119.341 119.914 0.242 0.000 2.709 357 V HA 0.826 4.946 4.120 -0.000 0.000 0.308 357 V C -0.682 175.486 176.094 0.124 0.000 1.062 357 V CA -1.036 61.363 62.300 0.165 0.000 0.901 357 V CB 1.527 33.423 31.823 0.123 0.000 1.003 357 V HN 1.214 nan 8.190 nan 0.000 0.425 358 K N 2.884 123.346 120.400 0.104 0.000 2.397 358 K HA 0.829 5.148 4.320 -0.000 0.000 0.253 358 K C -1.844 174.814 176.600 0.096 0.000 0.932 358 K CA -0.632 55.720 56.287 0.108 0.000 0.795 358 K CB 2.393 34.963 32.500 0.117 0.000 1.159 358 K HN 0.707 nan 8.250 nan 0.000 0.424 359 V N 3.334 123.307 119.914 0.099 0.000 2.540 359 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 359 V C -1.145 175.016 176.094 0.113 0.000 1.035 359 V CA -0.911 61.437 62.300 0.080 0.000 0.873 359 V CB 1.876 33.725 31.823 0.043 0.000 0.992 359 V HN 0.789 nan 8.190 nan 0.000 0.428 360 D N 2.801 123.275 120.400 0.122 0.000 2.359 360 D HA 0.635 5.275 4.640 -0.000 0.000 0.230 360 D C 0.001 176.314 176.300 0.021 0.000 1.118 360 D CA 0.448 54.535 54.000 0.145 0.000 0.844 360 D CB 1.811 42.751 40.800 0.232 0.000 1.059 360 D HN 0.543 nan 8.370 nan 0.000 0.493 361 S N 1.017 116.670 115.700 -0.079 0.000 2.911 361 S HA 0.777 5.247 4.470 -0.000 0.000 0.319 361 S C -0.747 173.767 174.600 -0.142 0.000 1.154 361 S CA -0.525 57.628 58.200 -0.078 0.000 0.857 361 S CB 0.995 64.165 63.200 -0.050 0.000 1.279 361 S HN 0.414 nan 8.310 nan 0.000 0.593 362 T N 0.300 114.794 114.554 -0.100 0.000 2.930 362 T HA 0.419 4.768 4.350 -0.000 0.000 0.290 362 T C 0.835 175.480 174.700 -0.091 0.000 1.052 362 T CA -0.535 61.497 62.100 -0.113 0.000 1.017 362 T CB 1.077 69.900 68.868 -0.074 0.000 1.137 362 T HN 0.653 nan 8.240 nan 0.000 0.511 363 N N 0.824 119.470 118.700 -0.091 0.000 2.331 363 N HA 0.009 4.749 4.740 -0.000 0.000 0.180 363 N C 0.737 176.225 175.510 -0.036 0.000 1.019 363 N CA 0.796 53.810 53.050 -0.060 0.000 0.881 363 N CB -0.506 37.946 38.487 -0.059 0.000 0.972 363 N HN 0.939 nan 8.380 nan 0.000 0.435 364 M N -3.154 116.416 119.600 -0.050 0.000 2.755 364 M HA 0.702 5.182 4.480 -0.000 0.000 0.273 364 M C -1.143 175.114 176.300 -0.073 0.000 1.278 364 M CA -1.200 54.065 55.300 -0.059 0.000 0.819 364 M CB 1.771 34.289 32.600 -0.136 0.000 1.694 364 M HN -0.142 nan 8.290 nan 0.000 0.460 365 A N 0.942 123.703 122.820 -0.098 0.000 2.592 365 A HA 0.298 4.617 4.320 -0.000 0.000 0.250 365 A C 1.247 178.700 177.584 -0.219 0.000 1.017 365 A CA 0.799 52.729 52.037 -0.179 0.000 0.794 365 A CB -0.958 17.804 19.000 -0.397 0.000 0.917 365 A HN 1.152 nan 8.150 nan 0.000 0.515 366 G N 1.661 110.419 108.800 -0.070 0.000 2.479 366 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.220 366 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.220 366 G C 1.061 175.985 174.900 0.039 0.000 1.115 366 G CA 1.582 46.683 45.100 0.001 0.000 0.757 366 G HN 1.164 nan 8.290 nan 0.000 0.560 367 Y N -1.695 118.660 120.300 0.091 0.000 2.517 367 Y HA 0.423 4.973 4.550 -0.000 0.000 0.281 367 Y C 0.931 176.887 175.900 0.093 0.000 1.125 367 Y CA -1.670 56.477 58.100 0.078 0.000 1.283 367 Y CB -0.508 37.998 38.460 0.077 0.000 1.042 367 Y HN 0.083 nan 8.280 nan 0.000 0.547 368 Y N 3.948 123.986 120.300 -0.437 0.000 2.346 368 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 368 Y C -2.224 173.600 175.900 -0.126 0.000 1.178 368 Y CA -3.287 54.644 58.100 -0.282 0.000 1.331 368 Y CB 0.536 38.750 38.460 -0.410 0.000 1.253 368 Y HN -0.040 nan 8.280 nan 0.000 0.529 369 P HA -0.008 nan 4.420 nan 0.000 0.265 369 P C -0.711 176.507 177.300 -0.137 0.000 1.193 369 P CA 0.556 63.479 63.100 -0.294 0.000 0.765 369 P CB 0.352 31.817 31.700 -0.392 0.000 0.823 370 N N -0.923 117.734 118.700 -0.072 0.000 2.714 370 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 370 N C -0.085 175.422 175.510 -0.005 0.000 1.117 370 N CA 0.877 53.908 53.050 -0.032 0.000 0.719 370 N CB -1.584 36.884 38.487 -0.031 0.000 1.081 370 N HN 0.605 nan 8.380 nan 0.000 0.557 371 A N 0.635 123.458 122.820 0.006 0.000 2.546 371 A HA 0.219 4.539 4.320 -0.000 0.000 0.243 371 A C 0.740 178.301 177.584 -0.037 0.000 1.063 371 A CA 0.495 52.528 52.037 -0.008 0.000 0.757 371 A CB 0.548 19.540 19.000 -0.013 0.000 0.991 371 A HN 0.152 nan 8.150 nan 0.000 0.503 372 K N 2.666 123.031 120.400 -0.059 0.000 2.267 372 K HA 0.495 4.815 4.320 -0.000 0.000 0.246 372 K C -2.976 173.535 176.600 -0.149 0.000 0.954 372 K CA -2.091 54.146 56.287 -0.084 0.000 0.824 372 K CB 1.270 33.727 32.500 -0.073 0.000 1.167 372 K HN 0.315 nan 8.250 nan 0.000 0.431 373 P HA 0.061 nan 4.420 nan 0.000 0.266 373 P C -0.877 176.083 177.300 -0.568 0.000 1.195 373 P CA -0.218 62.638 63.100 -0.407 0.000 0.768 373 P CB 0.380 31.806 31.700 -0.457 0.000 0.838 374 L N 4.436 125.276 121.223 -0.639 0.000 2.439 374 L HA 0.441 4.781 4.340 -0.000 0.000 0.270 374 L C -1.604 174.929 176.870 -0.561 0.000 0.972 374 L CA -0.557 53.966 54.840 -0.528 0.000 0.836 374 L CB 0.978 42.896 42.059 -0.235 0.000 1.255 374 L HN 0.267 nan 8.230 nan 0.000 0.404 375 Y N 5.743 125.935 120.300 -0.180 0.000 2.331 375 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 375 Y C -0.450 175.410 175.900 -0.067 0.000 0.976 375 Y CA -0.658 57.332 58.100 -0.184 0.000 1.137 375 Y CB 1.669 39.822 38.460 -0.512 0.000 1.172 375 Y HN 0.507 nan 8.280 nan 0.000 0.478 376 L N 4.684 125.982 121.223 0.126 0.000 2.438 376 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 376 L C -1.300 175.641 176.870 0.118 0.000 0.972 376 L CA -0.603 54.297 54.840 0.100 0.000 0.831 376 L CB 1.652 43.743 42.059 0.054 0.000 1.273 376 L HN 0.604 nan 8.230 nan 0.000 0.405 377 K N 5.333 125.807 120.400 0.124 0.000 2.371 377 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 377 K C -1.921 174.743 176.600 0.107 0.000 0.934 377 K CA -0.642 55.718 56.287 0.123 0.000 0.798 377 K CB 1.666 34.249 32.500 0.138 0.000 1.204 377 K HN 0.631 nan 8.250 nan 0.000 0.427 378 L N 4.202 125.495 121.223 0.116 0.000 2.388 378 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 378 L C -1.208 175.770 176.870 0.180 0.000 0.998 378 L CA -1.307 53.607 54.840 0.123 0.000 0.817 378 L CB 1.759 43.879 42.059 0.102 0.000 1.338 378 L HN 0.481 nan 8.230 nan 0.000 0.414 379 L N 2.680 123.992 121.223 0.149 0.000 2.346 379 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 379 L C -0.889 176.114 176.870 0.220 0.000 1.007 379 L CA -0.336 54.587 54.840 0.139 0.000 0.818 379 L CB 1.642 43.675 42.059 -0.042 0.000 1.284 379 L HN 0.436 nan 8.230 nan 0.000 0.424 380 Y N -0.629 119.718 120.300 0.079 0.000 2.571 380 Y HA 0.663 5.213 4.550 -0.000 0.000 0.341 380 Y C -0.518 175.436 175.900 0.090 0.000 1.076 380 Y CA -1.495 56.634 58.100 0.049 0.000 1.029 380 Y CB 1.134 39.594 38.460 -0.001 0.000 1.308 380 Y HN 0.347 nan 8.280 nan 0.000 0.461 381 R N 1.440 122.020 120.500 0.134 0.000 2.522 381 R HA 0.092 4.432 4.340 -0.000 0.000 0.284 381 R C 1.045 177.375 176.300 0.050 0.000 1.032 381 R CA 0.705 56.846 56.100 0.068 0.000 1.049 381 R CB 0.920 31.274 30.300 0.090 0.000 0.956 381 R HN 1.032 nan 8.270 nan 0.000 0.422 382 S N 1.381 117.054 115.700 -0.044 0.000 2.453 382 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 382 S C 1.105 175.740 174.600 0.059 0.000 1.005 382 S CA 1.293 59.472 58.200 -0.035 0.000 0.949 382 S CB 0.000 63.140 63.200 -0.101 0.000 0.774 382 S HN 0.749 nan 8.310 nan 0.000 0.510 383 D N 2.164 122.599 120.400 0.057 0.000 2.355 383 D HA -0.067 4.573 4.640 -0.000 0.000 0.233 383 D C 2.116 178.465 176.300 0.083 0.000 0.997 383 D CA 1.834 55.871 54.000 0.061 0.000 0.920 383 D CB -1.411 39.413 40.800 0.040 0.000 1.063 383 D HN 0.544 nan 8.370 nan 0.000 0.465 384 T N -3.093 111.512 114.554 0.084 0.000 3.067 384 T HA 0.149 4.499 4.350 -0.000 0.000 0.261 384 T C 0.713 175.485 174.700 0.120 0.000 1.110 384 T CA 0.627 62.779 62.100 0.087 0.000 1.113 384 T CB -0.130 68.778 68.868 0.067 0.000 0.917 384 T HN 0.118 nan 8.240 nan 0.000 0.499 385 K N 0.047 120.552 120.400 0.176 0.000 3.500 385 K HA -0.183 4.136 4.320 -0.000 0.000 0.313 385 K C 0.300 176.993 176.600 0.156 0.000 1.338 385 K CA 0.912 57.340 56.287 0.234 0.000 0.963 385 K CB -2.034 30.567 32.500 0.168 0.000 1.267 385 K HN 0.752 nan 8.250 nan 0.000 0.448 386 Q N 1.060 120.934 119.800 0.123 0.000 2.283 386 Q HA 0.037 4.376 4.340 -0.000 0.000 0.301 386 Q C -0.376 175.691 176.000 0.111 0.000 1.063 386 Q CA 0.038 55.892 55.803 0.086 0.000 0.952 386 Q CB 0.390 29.166 28.738 0.063 0.000 1.166 386 Q HN 0.279 nan 8.270 nan 0.000 0.381 387 L N 4.890 126.159 121.223 0.076 0.000 2.453 387 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 387 L C 0.125 177.038 176.870 0.072 0.000 1.182 387 L CA 0.843 55.733 54.840 0.084 0.000 0.858 387 L CB 0.553 42.639 42.059 0.044 0.000 1.120 387 L HN 0.867 nan 8.230 nan 0.000 0.474 388 L N 3.906 125.174 121.223 0.075 0.000 2.577 388 L HA 0.519 4.859 4.340 -0.000 0.000 0.225 388 L C 0.819 177.695 176.870 0.010 0.000 1.053 388 L CA 0.332 55.189 54.840 0.028 0.000 0.866 388 L CB 0.241 42.297 42.059 -0.004 0.000 1.132 388 L HN 0.798 nan 8.230 nan 0.000 0.486 389 G N -1.006 107.807 108.800 0.021 0.000 2.466 389 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 389 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 389 G C -1.714 173.203 174.900 0.029 0.000 1.460 389 G CA 0.015 45.121 45.100 0.009 0.000 0.791 389 G HN 0.014 nan 8.290 nan 0.000 0.505 390 G N -1.066 107.751 108.800 0.027 0.000 2.696 390 G HA2 0.653 4.612 3.960 -0.000 0.000 0.295 390 G HA3 0.653 4.612 3.960 -0.000 0.000 0.295 390 G C -1.386 173.551 174.900 0.061 0.000 1.398 390 G CA -0.504 44.626 45.100 0.051 0.000 0.920 390 G HN 0.572 nan 8.290 nan 0.000 0.492 391 Q N -0.159 119.706 119.800 0.108 0.000 2.304 391 Q HA 0.604 4.944 4.340 -0.000 0.000 0.270 391 Q C -1.071 175.043 176.000 0.189 0.000 1.035 391 Q CA -0.768 55.150 55.803 0.192 0.000 0.781 391 Q CB 3.294 32.192 28.738 0.267 0.000 1.261 391 Q HN 0.409 nan 8.270 nan 0.000 0.444 392 V N 3.718 123.748 119.914 0.192 0.000 2.588 392 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 392 V C -0.616 175.543 176.094 0.108 0.000 1.042 392 V CA -0.597 61.778 62.300 0.124 0.000 0.877 392 V CB 1.842 33.713 31.823 0.080 0.000 0.996 392 V HN 0.685 nan 8.190 nan 0.000 0.425 393 I N 3.087 123.694 120.570 0.062 0.000 2.571 393 I HA 0.856 5.026 4.170 -0.000 0.000 0.289 393 I C 0.284 176.398 176.117 -0.005 0.000 1.115 393 I CA -0.144 61.171 61.300 0.025 0.000 1.045 393 I CB 2.270 40.268 38.000 -0.002 0.000 1.238 393 I HN 0.886 nan 8.210 nan 0.000 0.424 394 G N 3.978 112.768 108.800 -0.018 0.000 2.342 394 G HA2 0.193 4.153 3.960 -0.000 0.000 0.297 394 G HA3 0.193 4.153 3.960 -0.000 0.000 0.297 394 G C -0.247 174.635 174.900 -0.029 0.000 1.313 394 G CA -0.425 44.633 45.100 -0.070 0.000 0.830 394 G HN 0.637 nan 8.290 nan 0.000 0.506 395 E N -0.669 119.505 120.200 -0.043 0.000 2.318 395 E HA 0.251 4.601 4.350 -0.000 0.000 0.193 395 E C 0.340 176.928 176.600 -0.021 0.000 0.998 395 E CA 0.681 57.069 56.400 -0.019 0.000 0.859 395 E CB 0.758 30.449 29.700 -0.015 0.000 0.812 395 E HN 0.303 nan 8.360 nan 0.000 0.492 396 E N -1.234 118.945 120.200 -0.035 0.000 2.383 396 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 396 E C -0.296 176.289 176.600 -0.026 0.000 0.918 396 E CA 0.063 56.448 56.400 -0.024 0.000 0.764 396 E CB 2.065 31.751 29.700 -0.024 0.000 1.252 396 E HN 0.111 nan 8.360 nan 0.000 0.449 397 G N 0.478 109.273 108.800 -0.008 0.000 2.155 397 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 397 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 397 G C 0.822 175.722 174.900 -0.001 0.000 0.983 397 G CA 0.597 45.697 45.100 -0.000 0.000 0.676 397 G HN 0.340 nan 8.290 nan 0.000 0.528 398 V N 1.541 121.455 119.914 0.000 0.000 2.407 398 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 398 V C 2.797 178.905 176.094 0.023 0.000 1.041 398 V CA 2.472 64.779 62.300 0.012 0.000 1.040 398 V CB -0.367 31.468 31.823 0.020 0.000 0.671 398 V HN 0.658 nan 8.190 nan 0.000 0.455 399 D N 1.088 121.499 120.400 0.020 0.000 2.144 399 D HA -0.281 4.359 4.640 -0.000 0.000 0.199 399 D C 1.958 178.264 176.300 0.010 0.000 0.984 399 D CA 1.633 55.643 54.000 0.017 0.000 0.834 399 D CB -0.371 40.435 40.800 0.010 0.000 0.955 399 D HN 0.466 nan 8.370 nan 0.000 0.465 400 K N 0.379 120.783 120.400 0.008 0.000 2.032 400 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 400 K C 2.243 178.849 176.600 0.009 0.000 1.048 400 K CA 1.107 57.396 56.287 0.004 0.000 0.927 400 K CB 0.122 32.626 32.500 0.008 0.000 0.712 400 K HN -0.128 nan 8.250 nan 0.000 0.441 401 R N 0.499 121.008 120.500 0.016 0.000 2.075 401 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 401 R C 2.154 178.469 176.300 0.026 0.000 1.126 401 R CA 0.930 57.043 56.100 0.021 0.000 0.963 401 R CB -0.684 29.629 30.300 0.023 0.000 0.858 401 R HN 0.271 nan 8.270 nan 0.000 0.435 402 I N 0.945 121.533 120.570 0.029 0.000 2.315 402 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 402 I C 1.014 177.141 176.117 0.017 0.000 1.117 402 I CA 1.548 62.867 61.300 0.031 0.000 1.404 402 I CB -0.226 37.799 38.000 0.043 0.000 1.071 402 I HN 0.081 nan 8.210 nan 0.000 0.419 403 D N -0.377 120.027 120.400 0.007 0.000 2.144 403 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 403 D C 2.417 178.715 176.300 -0.004 0.000 0.984 403 D CA 1.265 55.261 54.000 -0.007 0.000 0.834 403 D CB -0.269 40.521 40.800 -0.017 0.000 0.955 403 D HN 0.204 nan 8.370 nan 0.000 0.465 404 V N 0.893 120.809 119.914 0.005 0.000 2.358 404 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 404 V C 2.468 178.575 176.094 0.021 0.000 1.047 404 V CA 1.022 63.329 62.300 0.011 0.000 1.035 404 V CB -0.330 31.502 31.823 0.014 0.000 0.658 404 V HN 0.192 nan 8.190 nan 0.000 0.452 405 I N 0.578 121.163 120.570 0.025 0.000 2.208 405 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 405 I C 2.676 178.814 176.117 0.036 0.000 1.097 405 I CA 1.576 62.895 61.300 0.032 0.000 1.363 405 I CB -0.612 37.409 38.000 0.035 0.000 1.051 405 I HN 0.294 nan 8.210 nan 0.000 0.413 406 A N 0.646 123.482 122.820 0.027 0.000 1.908 406 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 406 A C 2.368 179.986 177.584 0.057 0.000 1.181 406 A CA 1.530 53.585 52.037 0.029 0.000 0.627 406 A CB -0.468 18.532 19.000 -0.000 0.000 0.818 406 A HN 0.279 nan 8.150 nan 0.000 0.445 407 M N -0.393 119.228 119.600 0.035 0.000 2.108 407 M HA -0.166 4.313 4.480 -0.000 0.000 0.261 407 M C 2.537 178.901 176.300 0.106 0.000 1.066 407 M CA 1.716 57.050 55.300 0.055 0.000 1.107 407 M CB -1.537 31.073 32.600 0.017 0.000 1.356 407 M HN 0.504 nan 8.290 nan 0.000 0.406 408 A N 0.348 123.211 122.820 0.072 0.000 1.877 408 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 408 A C 2.295 179.922 177.584 0.072 0.000 1.186 408 A CA 1.369 53.445 52.037 0.065 0.000 0.620 408 A CB -0.918 18.108 19.000 0.043 0.000 0.822 408 A HN 0.481 nan 8.150 nan 0.000 0.443 409 L N -2.263 119.005 121.223 0.075 0.000 2.056 409 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 409 L C 2.481 179.399 176.870 0.079 0.000 1.078 409 L CA 1.564 56.443 54.840 0.066 0.000 0.749 409 L CB -0.609 41.486 42.059 0.059 0.000 0.901 409 L HN 0.479 nan 8.230 nan 0.000 0.433 410 F N 1.250 121.185 119.950 -0.025 0.000 2.126 410 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 410 F C 2.192 177.981 175.800 -0.019 0.000 1.096 410 F CA 1.593 59.572 58.000 -0.034 0.000 1.255 410 F CB -0.190 38.784 39.000 -0.044 0.000 0.997 410 F HN 0.128 nan 8.300 nan 0.000 0.479 411 N N 0.667 119.433 118.700 0.110 0.000 2.383 411 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 411 N C -0.004 175.494 175.510 -0.020 0.000 1.141 411 N CA 0.364 53.428 53.050 0.023 0.000 0.851 411 N CB 0.145 38.693 38.487 0.101 0.000 0.976 411 N HN 0.095 nan 8.380 nan 0.000 0.465 412 K N 0.139 120.522 120.400 -0.029 0.000 3.071 412 K HA -0.157 4.163 4.320 -0.000 0.000 0.265 412 K C -0.269 176.336 176.600 0.009 0.000 1.060 412 K CA 0.496 56.772 56.287 -0.018 0.000 0.767 412 K CB -1.693 30.783 32.500 -0.040 0.000 1.241 412 K HN 0.354 nan 8.250 nan 0.000 0.486 413 M N 0.229 119.842 119.600 0.023 0.000 2.243 413 M HA 0.050 4.530 4.480 -0.000 0.000 0.341 413 M C 0.923 177.239 176.300 0.026 0.000 1.130 413 M CA 0.101 55.418 55.300 0.027 0.000 1.162 413 M CB 1.155 33.775 32.600 0.032 0.000 1.497 413 M HN 0.274 nan 8.290 nan 0.000 0.456 414 S N 2.003 117.720 115.700 0.029 0.000 2.572 414 S HA 0.089 4.559 4.470 -0.000 0.000 0.279 414 S C 1.021 175.608 174.600 -0.021 0.000 1.341 414 S CA -0.539 57.676 58.200 0.025 0.000 1.043 414 S CB 0.401 63.633 63.200 0.053 0.000 0.887 414 S HN 0.734 nan 8.310 nan 0.000 0.516 415 I N 3.395 123.899 120.570 -0.110 0.000 2.264 415 I HA -0.180 3.989 4.170 -0.000 0.000 0.248 415 I C 1.802 177.760 176.117 -0.265 0.000 1.111 415 I CA 1.552 62.704 61.300 -0.246 0.000 1.382 415 I CB -0.182 37.522 38.000 -0.492 0.000 1.060 415 I HN 0.793 nan 8.210 nan 0.000 0.418 416 H N 0.330 119.354 119.070 -0.076 0.000 2.495 416 H HA -0.083 4.473 4.556 -0.000 0.000 0.287 416 H C 1.507 176.832 175.328 -0.005 0.000 1.033 416 H CA 1.076 57.093 56.048 -0.052 0.000 1.307 416 H CB -0.253 29.476 29.762 -0.055 0.000 1.401 416 H HN 0.449 nan 8.280 nan 0.000 0.555 417 D N 0.938 121.393 120.400 0.091 0.000 2.221 417 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 417 D C 2.313 178.653 176.300 0.067 0.000 0.982 417 D CA 0.314 54.357 54.000 0.072 0.000 0.857 417 D CB -0.162 40.669 40.800 0.051 0.000 0.934 417 D HN 0.334 nan 8.370 nan 0.000 0.475 418 L N 0.894 122.148 121.223 0.051 0.000 2.079 418 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 418 L C 2.200 179.133 176.870 0.106 0.000 1.081 418 L CA 1.218 56.092 54.840 0.058 0.000 0.752 418 L CB -0.452 41.625 42.059 0.030 0.000 0.896 418 L HN 0.008 nan 8.230 nan 0.000 0.433 419 E N -0.194 120.092 120.200 0.143 0.000 2.267 419 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 419 E C 1.076 177.820 176.600 0.239 0.000 0.998 419 E CA 1.087 57.643 56.400 0.259 0.000 0.830 419 E CB -0.045 29.793 29.700 0.230 0.000 0.751 419 E HN 0.528 nan 8.360 nan 0.000 0.491 420 D N -0.123 120.357 120.400 0.133 0.000 2.360 420 D HA 0.027 4.667 4.640 -0.000 0.000 0.210 420 D C -0.002 176.322 176.300 0.041 0.000 1.047 420 D CA 0.160 54.210 54.000 0.082 0.000 0.854 420 D CB 0.607 41.447 40.800 0.068 0.000 0.936 420 D HN -0.062 nan 8.370 nan 0.000 0.514 421 V N 1.956 121.895 119.914 0.042 0.000 2.555 421 V HA 0.002 4.122 4.120 -0.000 0.000 0.286 421 V C 0.599 176.686 176.094 -0.011 0.000 1.044 421 V CA -0.490 61.820 62.300 0.018 0.000 1.026 421 V CB 1.369 33.207 31.823 0.025 0.000 0.981 421 V HN -0.085 nan 8.190 nan 0.000 0.480 422 D N 4.953 125.339 120.400 -0.022 0.000 2.671 422 D HA 0.176 4.816 4.640 -0.000 0.000 0.228 422 D C 0.195 176.476 176.300 -0.033 0.000 1.102 422 D CA 0.135 54.111 54.000 -0.041 0.000 1.044 422 D CB -0.375 40.403 40.800 -0.036 0.000 1.113 422 D HN 0.427 nan 8.370 nan 0.000 0.480 423 L N 0.987 122.192 121.223 -0.029 0.000 2.464 423 L HA 0.150 4.490 4.340 -0.000 0.000 0.264 423 L C 1.220 178.083 176.870 -0.011 0.000 1.199 423 L CA -0.644 54.187 54.840 -0.015 0.000 0.818 423 L CB 0.684 42.744 42.059 0.001 0.000 1.102 423 L HN 0.236 nan 8.230 nan 0.000 0.473 424 S N 1.123 116.819 115.700 -0.007 0.000 2.576 424 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 424 S C -0.859 173.795 174.600 0.091 0.000 1.339 424 S CA -0.389 57.811 58.200 -0.001 0.000 1.039 424 S CB 0.599 63.761 63.200 -0.064 0.000 0.902 424 S HN 0.529 nan 8.310 nan 0.000 0.516 425 Y N 1.295 121.564 120.300 -0.052 0.000 2.361 425 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 425 Y C -0.684 175.220 175.900 0.007 0.000 1.044 425 Y CA -0.605 57.481 58.100 -0.024 0.000 1.085 425 Y CB 0.867 39.296 38.460 -0.051 0.000 1.194 425 Y HN 1.148 nan 8.280 nan 0.000 0.438 426 A N 6.391 128.912 122.820 -0.498 0.000 2.515 426 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 426 A C -2.633 174.534 177.584 -0.695 0.000 1.094 426 A CA -2.030 49.561 52.037 -0.743 0.000 0.718 426 A CB 1.613 20.504 19.000 -0.181 0.000 1.307 426 A HN 0.532 nan 8.150 nan 0.000 0.408 427 P HA -0.076 nan 4.420 nan 0.000 0.216 427 P C -1.601 175.124 177.300 -0.958 0.000 1.150 427 P CA 1.726 64.496 63.100 -0.551 0.000 0.843 427 P CB -0.689 30.786 31.700 -0.375 0.000 0.787 428 P HA -0.059 nan 4.420 nan 0.000 0.242 428 P C 0.391 177.055 177.300 -1.059 0.000 1.197 428 P CA 1.255 63.513 63.100 -1.402 0.000 0.765 428 P CB -0.403 30.501 31.700 -1.326 0.000 0.936 429 Y N -3.362 116.769 120.300 -0.282 0.000 2.512 429 Y HA 0.331 4.881 4.550 -0.000 0.000 0.268 429 Y C 1.119 176.982 175.900 -0.062 0.000 1.102 429 Y CA -0.314 57.701 58.100 -0.141 0.000 1.261 429 Y CB 0.474 38.861 38.460 -0.123 0.000 1.250 429 Y HN -0.118 nan 8.280 nan 0.000 0.506 430 N N -1.358 117.418 118.700 0.126 0.000 3.308 430 N HA 0.327 5.067 4.740 -0.000 0.000 0.276 430 N C -1.479 174.177 175.510 0.243 0.000 1.533 430 N CA -0.268 52.888 53.050 0.176 0.000 0.878 430 N CB 1.671 40.294 38.487 0.226 0.000 1.566 430 N HN -0.146 nan 8.380 nan 0.000 0.546 431 S N -0.520 115.227 115.700 0.077 0.000 2.681 431 S HA 0.316 4.785 4.470 -0.000 0.000 0.299 431 S C 1.186 175.417 174.600 -0.614 0.000 1.113 431 S CA -0.530 57.576 58.200 -0.157 0.000 1.013 431 S CB 1.847 65.009 63.200 -0.064 0.000 1.076 431 S HN 0.374 nan 8.310 nan 0.000 0.534 432 V N 0.529 119.790 119.914 -1.088 0.000 2.469 432 V HA -0.077 4.043 4.120 -0.000 0.000 0.251 432 V C -0.489 175.256 176.094 -0.580 0.000 1.064 432 V CA 1.489 63.129 62.300 -1.101 0.000 1.066 432 V CB -0.135 31.231 31.823 -0.761 0.000 0.667 432 V HN 0.714 nan 8.190 nan 0.000 0.461 433 W N 0.736 121.884 121.300 -0.253 0.000 2.429 433 W HA 0.401 5.061 4.660 -0.000 0.000 0.314 433 W C 0.018 176.475 176.519 -0.104 0.000 1.062 433 W CA -0.761 56.506 57.345 -0.130 0.000 1.211 433 W CB 0.440 29.849 29.460 -0.085 0.000 1.305 433 W HN -0.010 nan 8.180 nan 0.000 0.476 434 D N 4.201 124.687 120.400 0.143 0.000 2.399 434 D HA 0.021 4.661 4.640 -0.000 0.000 0.241 434 D C -1.362 174.998 176.300 0.101 0.000 1.133 434 D CA -1.215 52.840 54.000 0.092 0.000 0.890 434 D CB 1.860 42.703 40.800 0.071 0.000 1.201 434 D HN 0.041 nan 8.370 nan 0.000 0.432 435 P HA -0.166 nan 4.420 nan 0.000 0.218 435 P C 1.548 178.871 177.300 0.039 0.000 1.152 435 P CA 1.232 64.353 63.100 0.035 0.000 0.857 435 P CB 0.141 31.848 31.700 0.011 0.000 0.787 436 I N -1.180 119.417 120.570 0.046 0.000 2.286 436 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 436 I C 2.431 178.573 176.117 0.043 0.000 1.115 436 I CA 1.595 62.919 61.300 0.039 0.000 1.392 436 I CB -0.571 37.453 38.000 0.040 0.000 1.065 436 I HN 0.034 nan 8.210 nan 0.000 0.418 437 Q N 0.044 119.898 119.800 0.090 0.000 2.123 437 Q HA -0.199 4.141 4.340 -0.000 0.000 0.199 437 Q C 2.240 178.260 176.000 0.033 0.000 0.966 437 Q CA 1.070 56.952 55.803 0.131 0.000 0.845 437 Q CB -0.094 28.848 28.738 0.339 0.000 0.907 437 Q HN 0.558 nan 8.270 nan 0.000 0.439 438 Q N 0.466 120.277 119.800 0.017 0.000 2.061 438 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 438 Q C 2.179 178.141 176.000 -0.064 0.000 0.984 438 Q CA 1.481 57.240 55.803 -0.074 0.000 0.846 438 Q CB -0.286 28.431 28.738 -0.035 0.000 0.902 438 Q HN 0.381 nan 8.270 nan 0.000 0.421 439 A N 1.212 124.017 122.820 -0.026 0.000 1.902 439 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 439 A C 2.348 179.888 177.584 -0.072 0.000 1.181 439 A CA 1.645 53.667 52.037 -0.025 0.000 0.623 439 A CB -0.925 18.078 19.000 0.004 0.000 0.818 439 A HN 0.412 nan 8.150 nan 0.000 0.443 440 A N -0.215 122.550 122.820 -0.090 0.000 1.940 440 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 440 A C 2.225 179.737 177.584 -0.121 0.000 1.176 440 A CA 1.684 53.616 52.037 -0.176 0.000 0.631 440 A CB -0.483 18.448 19.000 -0.114 0.000 0.814 440 A HN 0.572 nan 8.150 nan 0.000 0.446 441 R N -0.846 119.615 120.500 -0.065 0.000 2.120 441 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 441 R C 2.190 178.477 176.300 -0.021 0.000 1.123 441 R CA 1.158 57.228 56.100 -0.049 0.000 0.975 441 R CB -0.211 29.970 30.300 -0.198 0.000 0.866 441 R HN 0.421 nan 8.270 nan 0.000 0.446 442 R N 0.627 121.102 120.500 -0.043 0.000 2.189 442 R HA 0.092 4.432 4.340 -0.000 0.000 0.218 442 R C 0.899 177.208 176.300 0.015 0.000 1.074 442 R CA 0.603 56.695 56.100 -0.013 0.000 0.991 442 R CB -0.372 29.925 30.300 -0.005 0.000 0.883 442 R HN 0.092 nan 8.270 nan 0.000 0.457 443 A N 2.007 124.796 122.820 -0.052 0.000 2.466 443 A HA 0.066 4.385 4.320 -0.000 0.000 0.238 443 A C 0.269 177.905 177.584 0.086 0.000 1.074 443 A CA -0.180 51.767 52.037 -0.150 0.000 0.774 443 A CB 0.325 18.824 19.000 -0.835 0.000 1.015 443 A HN 0.205 nan 8.150 nan 0.000 0.498 444 E N 0.000 120.312 120.200 0.187 0.000 2.725 444 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 444 E CA 0.000 56.529 56.400 0.215 0.000 0.976 444 E CB 0.000 29.834 29.700 0.223 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440