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 3h5a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXTENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADLYGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGNRM DATA SEQUENCE LEHHHHHH 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 2.988 123.388 120.400 -0.001 0.000 2.351 2 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 2 D C -0.928 175.349 176.300 -0.038 0.000 1.137 2 D CA 0.750 54.802 54.000 0.088 0.000 0.879 2 D CB 0.518 41.362 40.800 0.074 0.000 1.181 2 D HN 0.477 nan 8.370 nan 0.000 0.448 3 Y N 0.960 121.402 120.300 0.236 0.000 2.534 3 Y HA 0.594 5.144 4.550 -0.000 0.000 0.329 3 Y C 0.339 176.363 175.900 0.208 0.000 1.154 3 Y CA -0.851 57.328 58.100 0.132 0.000 1.192 3 Y CB 1.727 40.196 38.460 0.016 0.000 1.275 3 Y HN 0.212 nan 8.280 nan 0.000 0.491 4 I N 1.828 122.543 120.570 0.242 0.000 2.827 4 I HA 0.282 4.452 4.170 -0.000 0.000 0.298 4 I C -1.822 174.363 176.117 0.113 0.000 1.235 4 I CA -1.147 60.280 61.300 0.211 0.000 1.021 4 I CB 1.649 39.734 38.000 0.141 0.000 1.259 4 I HN 0.475 nan 8.210 nan 0.000 0.427 5 L N 6.144 127.437 121.223 0.116 0.000 2.367 5 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 5 L C 0.500 177.331 176.870 -0.065 0.000 1.129 5 L CA 0.446 55.297 54.840 0.020 0.000 0.839 5 L CB 0.917 43.003 42.059 0.044 0.000 1.133 5 L HN 0.639 nan 8.230 nan 0.000 0.453 6 G N 4.514 113.183 108.800 -0.217 0.000 2.442 6 G HA2 0.159 4.119 3.960 -0.000 0.000 0.249 6 G HA3 0.159 4.119 3.960 -0.000 0.000 0.249 6 G C 0.567 175.148 174.900 -0.532 0.000 1.263 6 G CA -0.539 44.256 45.100 -0.508 0.000 0.846 6 G HN 0.802 nan 8.290 nan 0.000 0.555 7 R N 1.060 121.416 120.500 -0.242 0.000 2.339 7 R HA -0.043 4.297 4.340 -0.000 0.000 0.199 7 R C 0.658 176.931 176.300 -0.046 0.000 1.018 7 R CA 0.696 56.748 56.100 -0.081 0.000 1.036 7 R CB -0.071 30.260 30.300 0.053 0.000 0.899 7 R HN 0.893 nan 8.270 nan 0.000 0.473 8 Y N -2.126 118.217 120.300 0.071 0.000 2.493 8 Y HA 0.319 4.869 4.550 -0.000 0.000 0.275 8 Y C 0.352 176.272 175.900 0.034 0.000 1.183 8 Y CA -0.763 57.376 58.100 0.065 0.000 1.258 8 Y CB -0.063 38.453 38.460 0.094 0.000 1.108 8 Y HN -0.327 nan 8.280 nan 0.000 0.521 9 V N 2.683 122.463 119.914 -0.224 0.000 2.432 9 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 9 V C -0.019 175.996 176.094 -0.131 0.000 1.043 9 V CA -0.713 61.450 62.300 -0.229 0.000 0.925 9 V CB 1.154 32.788 31.823 -0.314 0.000 0.985 9 V HN 0.268 nan 8.190 nan 0.000 0.466 10 K N 4.419 124.752 120.400 -0.112 0.000 2.328 10 K HA 0.770 5.090 4.320 -0.000 0.000 0.246 10 K C -1.375 175.205 176.600 -0.034 0.000 0.955 10 K CA -0.806 55.454 56.287 -0.045 0.000 0.817 10 K CB 2.454 34.955 32.500 0.001 0.000 1.208 10 K HN 0.498 nan 8.250 nan 0.000 0.432 11 I N 1.386 121.971 120.570 0.025 0.000 2.619 11 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 11 I C -1.212 175.026 176.117 0.203 0.000 1.100 11 I CA -0.686 60.679 61.300 0.109 0.000 1.043 11 I CB 2.233 40.235 38.000 0.003 0.000 1.239 11 I HN 0.662 nan 8.210 nan 0.000 0.420 12 A N 5.025 128.059 122.820 0.357 0.000 2.488 12 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 12 A C -1.000 176.809 177.584 0.375 0.000 1.044 12 A CA -0.684 51.544 52.037 0.319 0.000 0.693 12 A CB 1.950 21.047 19.000 0.162 0.000 1.272 12 A HN 0.596 nan 8.150 nan 0.000 0.402 13 R N 1.135 121.792 120.500 0.260 0.000 2.442 13 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 13 R C -1.793 174.473 176.300 -0.056 0.000 1.069 13 R CA 0.421 56.435 56.100 -0.142 0.000 1.022 13 R CB 0.197 30.492 30.300 -0.008 0.000 0.976 13 R HN 0.779 nan 8.270 nan 0.000 0.443 14 Y N 2.882 122.976 120.300 -0.343 0.000 2.390 14 Y HA 0.325 4.875 4.550 -0.000 0.000 0.324 14 Y C 0.342 176.155 175.900 -0.145 0.000 1.151 14 Y CA 0.673 58.648 58.100 -0.208 0.000 1.053 14 Y CB 1.254 39.591 38.460 -0.205 0.000 1.277 14 Y HN 0.937 nan 8.280 nan 0.000 0.432 15 G N 2.619 111.012 108.800 -0.678 0.000 2.550 15 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.277 15 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.277 15 G C 1.014 175.820 174.900 -0.156 0.000 1.190 15 G CA 0.567 45.387 45.100 -0.467 0.000 0.971 15 G HN 1.585 nan 8.290 nan 0.000 0.559 16 S N 0.221 115.922 115.700 0.003 0.000 2.507 16 S HA 0.371 4.841 4.470 -0.000 0.000 0.235 16 S C 1.557 176.087 174.600 -0.116 0.000 0.988 16 S CA 1.617 59.788 58.200 -0.050 0.000 0.944 16 S CB 0.013 63.194 63.200 -0.032 0.000 0.762 16 S HN 2.256 nan 8.310 nan 0.000 0.526 17 G N -0.151 108.559 108.800 -0.149 0.000 3.554 17 G HA2 0.621 4.581 3.960 -0.000 0.000 0.168 17 G HA3 0.621 4.581 3.960 -0.000 0.000 0.168 17 G C -0.135 174.240 174.900 -0.875 0.000 1.271 17 G CA 0.034 44.894 45.100 -0.399 0.000 1.339 17 G HN 0.964 nan 8.290 nan 0.000 0.731 18 G N -1.216 106.987 108.800 -0.995 0.000 2.488 18 G HA2 0.546 4.506 3.960 -0.000 0.000 0.301 18 G HA3 0.546 4.506 3.960 -0.000 0.000 0.301 18 G C -1.894 172.973 174.900 -0.056 0.000 1.339 18 G CA -0.768 43.762 45.100 -0.950 0.000 0.803 18 G HN 0.605 nan 8.290 nan 0.000 0.482 19 L N -0.241 121.136 121.223 0.255 0.000 2.334 19 L HA 0.771 5.111 4.340 -0.000 0.000 0.275 19 L C -0.370 176.739 176.870 0.398 0.000 1.036 19 L CA -1.115 53.913 54.840 0.313 0.000 0.807 19 L CB 2.030 44.163 42.059 0.122 0.000 1.231 19 L HN 0.273 nan 8.230 nan 0.000 0.438 20 V N 1.419 121.492 119.914 0.265 0.000 2.525 20 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 20 V C 0.496 176.502 176.094 -0.146 0.000 1.034 20 V CA 0.351 62.690 62.300 0.065 0.000 0.863 20 V CB 0.950 32.870 31.823 0.161 0.000 0.999 20 V HN 1.043 nan 8.190 nan 0.000 0.423 21 G N 3.365 111.986 108.800 -0.299 0.000 2.981 21 G HA2 0.292 4.252 3.960 -0.000 0.000 0.199 21 G HA3 0.292 4.252 3.960 -0.000 0.000 0.199 21 G C 0.754 175.644 174.900 -0.016 0.000 1.586 21 G CA 0.176 45.086 45.100 -0.318 0.000 1.162 21 G HN 2.398 nan 8.290 nan 0.000 0.538 22 G N 0.279 109.104 108.800 0.042 0.000 3.000 22 G HA2 0.491 4.451 3.960 -0.000 0.000 0.686 22 G HA3 0.491 4.451 3.960 -0.000 0.000 0.686 22 G C 1.392 176.349 174.900 0.095 0.000 1.114 22 G CA 0.894 46.031 45.100 0.061 0.000 0.902 22 G HN 2.909 nan 8.290 nan 0.000 0.564 23 G N 0.729 109.576 108.800 0.079 0.000 2.548 23 G HA2 0.383 4.343 3.960 -0.000 0.000 0.208 23 G HA3 0.383 4.343 3.960 -0.000 0.000 0.208 23 G C 1.707 176.660 174.900 0.088 0.000 1.308 23 G CA 0.936 46.088 45.100 0.087 0.000 0.924 23 G HN 2.368 nan 8.290 nan 0.000 0.540 24 G N -0.426 108.430 108.800 0.092 0.000 2.507 24 G HA2 0.233 4.193 3.960 -0.000 0.000 0.221 24 G HA3 0.233 4.193 3.960 -0.000 0.000 0.221 24 G C 1.585 176.528 174.900 0.073 0.000 1.119 24 G CA 2.755 47.907 45.100 0.086 0.000 0.751 24 G HN 1.966 nan 8.290 nan 0.000 0.574 25 K N 0.474 120.925 120.400 0.085 0.000 2.437 25 K HA 0.413 4.733 4.320 -0.000 0.000 0.205 25 K C 0.571 177.312 176.600 0.236 0.000 1.026 25 K CA 0.340 56.695 56.287 0.114 0.000 1.153 25 K CB -0.161 32.385 32.500 0.077 0.000 0.863 25 K HN 0.585 nan 8.250 nan 0.000 0.502 26 E N 1.519 121.823 120.200 0.175 0.000 2.398 26 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 26 E C -0.750 175.972 176.600 0.204 0.000 1.046 26 E CA -0.001 56.502 56.400 0.170 0.000 0.908 26 E CB 0.478 30.235 29.700 0.095 0.000 0.963 26 E HN 0.389 nan 8.360 nan 0.000 0.431 27 Q N 2.739 122.691 119.800 0.254 0.000 2.331 27 Q HA 0.178 4.518 4.340 -0.000 0.000 0.272 27 Q C -1.425 174.775 176.000 0.333 0.000 1.062 27 Q CA -0.778 55.212 55.803 0.312 0.000 0.806 27 Q CB 1.670 30.690 28.738 0.469 0.000 1.312 27 Q HN 0.569 nan 8.270 nan 0.000 0.431 28 Y N 1.598 121.981 120.300 0.138 0.000 2.328 28 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 28 Y C -0.972 174.988 175.900 0.100 0.000 1.008 28 Y CA -1.019 57.135 58.100 0.091 0.000 1.129 28 Y CB 1.076 39.566 38.460 0.050 0.000 1.185 28 Y HN 0.331 nan 8.280 nan 0.000 0.476 29 V N 7.839 127.666 119.914 -0.145 0.000 2.328 29 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 29 V C 0.619 176.381 176.094 -0.554 0.000 1.021 29 V CA -0.497 61.654 62.300 -0.248 0.000 0.838 29 V CB 1.233 33.047 31.823 -0.015 0.000 0.999 29 V HN 0.868 nan 8.190 nan 0.000 0.447 30 E N 2.582 122.424 120.200 -0.597 0.000 2.112 30 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 30 E C 0.938 177.372 176.600 -0.276 0.000 0.979 30 E CA 0.302 56.352 56.400 -0.582 0.000 0.814 30 E CB 0.160 29.614 29.700 -0.410 0.000 0.762 30 E HN 0.685 nan 8.360 nan 0.000 0.460 31 N N 2.035 120.626 118.700 -0.182 0.000 2.402 31 N HA -0.036 4.704 4.740 -0.000 0.000 0.252 31 N C 1.037 176.524 175.510 -0.038 0.000 1.118 31 N CA -0.093 52.902 53.050 -0.092 0.000 0.945 31 N CB 1.124 39.573 38.487 -0.065 0.000 1.147 31 N HN -0.001 nan 8.380 nan 0.000 0.495 32 L N 6.504 127.710 121.223 -0.028 0.000 2.021 32 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 32 L C 2.422 179.371 176.870 0.132 0.000 1.074 32 L CA 2.283 57.155 54.840 0.053 0.000 0.760 32 L CB -0.913 41.160 42.059 0.023 0.000 0.889 32 L HN 0.543 nan 8.230 nan 0.000 0.433 33 V N -1.104 118.847 119.914 0.062 0.000 2.343 33 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 33 V C 2.492 178.614 176.094 0.047 0.000 1.051 33 V CA 2.636 64.967 62.300 0.052 0.000 1.036 33 V CB -0.830 31.006 31.823 0.022 0.000 0.654 33 V HN 0.515 nan 8.190 nan 0.000 0.451 34 L N -1.517 119.723 121.223 0.029 0.000 2.109 34 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 34 L C 2.221 179.089 176.870 -0.004 0.000 1.086 34 L CA 2.179 57.009 54.840 -0.016 0.000 0.760 34 L CB -0.662 41.359 42.059 -0.063 0.000 0.910 34 L HN 0.677 nan 8.230 nan 0.000 0.437 35 W N 1.117 122.327 121.300 -0.149 0.000 2.332 35 W HA -0.227 4.433 4.660 -0.000 0.000 0.321 35 W C 2.403 178.869 176.519 -0.089 0.000 1.219 35 W CA 2.369 59.634 57.345 -0.134 0.000 1.277 35 W CB -0.307 29.104 29.460 -0.082 0.000 1.161 35 W HN 0.241 nan 8.180 nan 0.000 0.476 36 E N -0.302 119.957 120.200 0.098 0.000 2.070 36 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 36 E C 1.872 178.388 176.600 -0.140 0.000 1.004 36 E CA 1.670 58.014 56.400 -0.093 0.000 0.805 36 E CB -0.542 29.186 29.700 0.047 0.000 0.744 36 E HN 0.267 nan 8.360 nan 0.000 0.451 37 N N 0.581 119.238 118.700 -0.072 0.000 2.166 37 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 37 N C 1.800 177.250 175.510 -0.099 0.000 1.019 37 N CA 0.771 53.784 53.050 -0.061 0.000 0.856 37 N CB -0.131 38.339 38.487 -0.029 0.000 0.993 37 N HN 0.166 nan 8.380 nan 0.000 0.426 38 I N 1.419 121.889 120.570 -0.167 0.000 2.179 38 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 38 I C 2.226 178.250 176.117 -0.154 0.000 1.088 38 I CA 0.855 62.047 61.300 -0.180 0.000 1.357 38 I CB -0.356 37.476 38.000 -0.279 0.000 1.051 38 I HN 0.175 nan 8.210 nan 0.000 0.409 39 I N -0.390 120.011 120.570 -0.281 0.000 2.315 39 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 39 I C 2.292 178.346 176.117 -0.105 0.000 1.117 39 I CA 1.698 62.853 61.300 -0.241 0.000 1.404 39 I CB -0.743 36.993 38.000 -0.440 0.000 1.071 39 I HN 0.207 nan 8.210 nan 0.000 0.419 40 K N 0.765 121.094 120.400 -0.117 0.000 2.074 40 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 40 K C 2.331 178.983 176.600 0.086 0.000 1.048 40 K CA 2.445 58.707 56.287 -0.042 0.000 0.926 40 K CB -0.330 32.150 32.500 -0.034 0.000 0.713 40 K HN 0.595 nan 8.250 nan 0.000 0.444 41 T N -0.510 114.097 114.554 0.089 0.000 2.937 41 T HA 0.033 4.383 4.350 -0.000 0.000 0.260 41 T C 1.986 176.853 174.700 0.278 0.000 1.051 41 T CA 0.981 63.189 62.100 0.180 0.000 1.141 41 T CB -0.084 68.783 68.868 -0.002 0.000 0.879 41 T HN 0.188 nan 8.240 nan 0.000 0.459 42 A N -0.050 122.889 122.820 0.198 0.000 1.986 42 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 42 A C 2.122 179.862 177.584 0.260 0.000 1.171 42 A CA 1.804 53.981 52.037 0.234 0.000 0.640 42 A CB -1.285 17.766 19.000 0.085 0.000 0.811 42 A HN 0.737 nan 8.150 nan 0.000 0.451 43 Y N -0.071 120.262 120.300 0.056 0.000 2.293 43 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 43 Y C 2.475 178.364 175.900 -0.017 0.000 1.137 43 Y CA 1.205 59.310 58.100 0.009 0.000 1.202 43 Y CB -0.485 37.960 38.460 -0.025 0.000 0.990 43 Y HN 0.414 nan 8.280 nan 0.000 0.537 44 C N -0.343 118.970 119.300 0.022 0.000 2.419 44 C HA -0.157 4.303 4.460 -0.000 0.000 0.283 44 C C 2.110 176.850 174.990 -0.417 0.000 1.373 44 C CA 0.938 59.794 59.018 -0.269 0.000 1.781 44 C CB -1.946 25.525 27.740 -0.447 0.000 1.886 44 C HN 0.502 nan 8.230 nan 0.000 0.520 45 F N -0.209 119.760 119.950 0.032 0.000 2.695 45 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 45 F C 1.832 177.626 175.800 -0.011 0.000 1.091 45 F CA -0.071 57.954 58.000 0.041 0.000 1.300 45 F CB -0.522 38.524 39.000 0.076 0.000 1.071 45 F HN 0.112 nan 8.300 nan 0.000 0.578 46 I N 0.034 120.622 120.570 0.030 0.000 2.208 46 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 46 I C 1.268 177.380 176.117 -0.008 0.000 1.097 46 I CA 1.186 62.469 61.300 -0.027 0.000 1.363 46 I CB -0.543 37.367 38.000 -0.149 0.000 1.051 46 I HN 0.089 nan 8.210 nan 0.000 0.413 47 T N -0.580 113.954 114.554 -0.034 0.000 2.875 47 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 47 T C -2.439 172.293 174.700 0.053 0.000 0.995 47 T CA -2.190 59.908 62.100 -0.002 0.000 1.060 47 T CB 1.149 69.993 68.868 -0.039 0.000 0.967 47 T HN -0.128 nan 8.240 nan 0.000 0.476 48 P HA 0.241 nan 4.420 nan 0.000 0.266 48 P C -0.441 176.939 177.300 0.134 0.000 1.193 48 P CA 0.004 63.193 63.100 0.147 0.000 0.770 48 P CB 0.641 32.403 31.700 0.105 0.000 0.836 49 S N 0.844 116.690 115.700 0.244 0.000 2.542 49 S HA 0.419 4.889 4.470 -0.000 0.000 0.276 49 S C -0.377 174.454 174.600 0.384 0.000 1.148 49 S CA -0.562 57.751 58.200 0.188 0.000 0.886 49 S CB 0.677 63.851 63.200 -0.044 0.000 1.109 49 S HN 0.527 nan 8.310 nan 0.000 0.458 50 S N 3.393 119.260 115.700 0.278 0.000 2.596 50 S HA 0.207 4.677 4.470 -0.000 0.000 0.260 50 S C 0.925 175.785 174.600 0.434 0.000 1.336 50 S CA -0.068 58.342 58.200 0.350 0.000 0.993 50 S CB -0.066 63.258 63.200 0.207 0.000 0.923 50 S HN 0.947 nan 8.310 nan 0.000 0.567 51 Y N 1.478 121.943 120.300 0.274 0.000 2.181 51 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 51 Y C 2.576 178.514 175.900 0.064 0.000 1.146 51 Y CA 2.324 60.499 58.100 0.124 0.000 1.164 51 Y CB -0.973 37.354 38.460 -0.222 0.000 0.982 51 Y HN 0.784 nan 8.280 nan 0.000 0.515 52 T N 0.591 115.292 114.554 0.246 0.000 2.643 52 T HA -0.230 4.120 4.350 -0.000 0.000 0.264 52 T C 2.090 176.755 174.700 -0.058 0.000 1.045 52 T CA 1.698 63.852 62.100 0.091 0.000 1.155 52 T CB -0.838 68.084 68.868 0.089 0.000 0.863 52 T HN 0.502 nan 8.240 nan 0.000 0.420 53 A N 1.301 124.109 122.820 -0.020 0.000 1.933 53 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 53 A C 2.594 180.083 177.584 -0.157 0.000 1.175 53 A CA 1.866 53.861 52.037 -0.070 0.000 0.628 53 A CB -1.014 17.970 19.000 -0.028 0.000 0.814 53 A HN 0.517 nan 8.150 nan 0.000 0.444 54 A N -0.616 122.098 122.820 -0.177 0.000 1.930 54 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 54 A C 2.078 179.371 177.584 -0.486 0.000 1.175 54 A CA 1.608 53.486 52.037 -0.266 0.000 0.627 54 A CB -0.522 18.333 19.000 -0.242 0.000 0.815 54 A HN 0.633 nan 8.150 nan 0.000 0.443 55 L N 0.211 120.945 121.223 -0.815 0.000 2.017 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 55 L C 2.104 178.607 176.870 -0.612 0.000 1.073 55 L CA 2.490 56.587 54.840 -1.239 0.000 0.745 55 L CB -0.919 40.586 42.059 -0.924 0.000 0.894 55 L HN 0.528 nan 8.230 nan 0.000 0.432 56 E N -1.054 118.933 120.200 -0.355 0.000 2.033 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 56 E C 1.945 178.434 176.600 -0.184 0.000 1.011 56 E CA 2.293 58.565 56.400 -0.213 0.000 0.815 56 E CB -0.336 29.279 29.700 -0.141 0.000 0.755 56 E HN 0.554 nan 8.360 nan 0.000 0.451 57 T N 1.192 115.640 114.554 -0.177 0.000 2.635 57 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 57 T C 0.864 175.512 174.700 -0.087 0.000 1.040 57 T CA 1.014 63.046 62.100 -0.114 0.000 1.156 57 T CB -0.335 68.468 68.868 -0.109 0.000 0.863 57 T HN 0.265 nan 8.240 nan 0.000 0.430 58 A N 1.680 124.438 122.820 -0.103 0.000 2.462 58 A HA 0.288 4.608 4.320 -0.000 0.000 0.243 58 A C 0.199 177.746 177.584 -0.062 0.000 1.076 58 A CA -0.218 51.806 52.037 -0.022 0.000 0.773 58 A CB -0.175 18.893 19.000 0.112 0.000 1.010 58 A HN 0.556 nan 8.150 nan 0.000 0.493 59 N N 0.785 119.471 118.700 -0.024 0.000 3.040 59 N HA 0.431 5.171 4.740 -0.000 0.000 0.305 59 N C -0.751 174.753 175.510 -0.010 0.000 1.611 59 N CA -0.077 52.954 53.050 -0.033 0.000 1.049 59 N CB 0.311 38.780 38.487 -0.031 0.000 1.342 59 N HN 0.714 nan 8.380 nan 0.000 0.497 60 I N -3.306 117.268 120.570 0.006 0.000 2.828 60 I HA 0.720 4.890 4.170 -0.000 0.000 0.302 60 I C -2.553 173.585 176.117 0.035 0.000 1.101 60 I CA -2.631 58.691 61.300 0.037 0.000 1.031 60 I CB 1.994 40.044 38.000 0.083 0.000 1.231 60 I HN -0.093 nan 8.210 nan 0.000 0.427 61 P HA 0.120 nan 4.420 nan 0.000 0.269 61 P C 0.373 177.715 177.300 0.069 0.000 1.209 61 P CA 0.005 63.124 63.100 0.031 0.000 0.776 61 P CB 0.944 32.662 31.700 0.031 0.000 0.876 62 E N 1.296 121.523 120.200 0.046 0.000 2.136 62 E HA -0.303 4.047 4.350 -0.000 0.000 0.208 62 E C 1.768 178.461 176.600 0.155 0.000 1.035 62 E CA 2.054 58.510 56.400 0.094 0.000 0.838 62 E CB -0.090 29.649 29.700 0.065 0.000 0.748 62 E HN 0.517 nan 8.360 nan 0.000 0.459 63 K N 0.603 121.066 120.400 0.106 0.000 2.015 63 K HA -0.215 4.105 4.320 -0.000 0.000 0.216 63 K C 1.802 178.473 176.600 0.119 0.000 1.052 63 K CA 2.239 58.586 56.287 0.100 0.000 0.937 63 K CB -0.012 32.527 32.500 0.064 0.000 0.719 63 K HN 0.069 nan 8.250 nan 0.000 0.446 64 D N -0.303 120.164 120.400 0.111 0.000 2.117 64 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 64 D C 1.851 178.233 176.300 0.135 0.000 0.982 64 D CA 1.040 55.099 54.000 0.099 0.000 0.828 64 D CB -0.285 40.561 40.800 0.076 0.000 0.967 64 D HN 0.228 nan 8.370 nan 0.000 0.464 65 F N 1.738 121.710 119.950 0.036 0.000 2.126 65 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 65 F C 2.621 178.486 175.800 0.109 0.000 1.096 65 F CA 1.311 59.335 58.000 0.040 0.000 1.255 65 F CB -0.163 38.819 39.000 -0.031 0.000 0.997 65 F HN -0.181 nan 8.300 nan 0.000 0.479 66 S N 0.112 115.982 115.700 0.284 0.000 2.382 66 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 66 S C 1.850 176.558 174.600 0.181 0.000 1.027 66 S CA 1.622 59.996 58.200 0.290 0.000 0.991 66 S CB -0.435 62.930 63.200 0.276 0.000 0.823 66 S HN 0.475 nan 8.310 nan 0.000 0.469 67 N N 0.955 119.723 118.700 0.112 0.000 2.106 67 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 67 N C 1.900 177.454 175.510 0.073 0.000 1.029 67 N CA 1.452 54.552 53.050 0.084 0.000 0.848 67 N CB -1.095 37.421 38.487 0.048 0.000 1.007 67 N HN 0.413 nan 8.380 nan 0.000 0.423 68 C N 0.286 119.584 119.300 -0.004 0.000 2.429 68 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 68 C C 2.484 177.458 174.990 -0.027 0.000 1.262 68 C CA 0.015 59.007 59.018 -0.044 0.000 1.733 68 C CB -1.391 26.270 27.740 -0.131 0.000 2.010 68 C HN 0.383 nan 8.230 nan 0.000 0.483 69 F N 1.556 121.326 119.950 -0.300 0.000 2.043 69 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 69 F C 2.741 178.448 175.800 -0.156 0.000 1.121 69 F CA 1.886 59.711 58.000 -0.292 0.000 1.199 69 F CB -0.465 38.372 39.000 -0.272 0.000 0.968 69 F HN 0.060 nan 8.300 nan 0.000 0.478 70 R N -0.744 119.845 120.500 0.149 0.000 2.096 70 R HA -0.252 4.088 4.340 -0.000 0.000 0.240 70 R C 2.369 178.608 176.300 -0.103 0.000 1.139 70 R CA 2.083 58.198 56.100 0.025 0.000 0.952 70 R CB -0.982 29.373 30.300 0.093 0.000 0.854 70 R HN 0.459 nan 8.270 nan 0.000 0.436 71 F N 1.226 121.084 119.950 -0.152 0.000 2.126 71 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 71 F C 1.864 177.533 175.800 -0.219 0.000 1.096 71 F CA 1.527 59.438 58.000 -0.149 0.000 1.255 71 F CB -0.175 38.787 39.000 -0.063 0.000 0.997 71 F HN -0.045 nan 8.300 nan 0.000 0.479 72 L N 0.037 121.186 121.223 -0.123 0.000 2.109 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 72 L C 2.578 179.132 176.870 -0.526 0.000 1.086 72 L CA 1.428 56.126 54.840 -0.237 0.000 0.760 72 L CB -0.673 41.263 42.059 -0.204 0.000 0.910 72 L HN 0.092 nan 8.230 nan 0.000 0.437 73 K N 0.354 120.355 120.400 -0.665 0.000 2.025 73 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 73 K C 1.979 178.236 176.600 -0.571 0.000 1.049 73 K CA 1.349 57.270 56.287 -0.610 0.000 0.933 73 K CB 0.056 32.159 32.500 -0.662 0.000 0.714 73 K HN 0.271 nan 8.250 nan 0.000 0.438 74 E N 0.267 120.114 120.200 -0.589 0.000 2.118 74 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 74 E C 1.253 177.137 176.600 -1.195 0.000 0.992 74 E CA 1.043 57.032 56.400 -0.685 0.000 0.804 74 E CB 0.001 29.410 29.700 -0.486 0.000 0.741 74 E HN 0.375 nan 8.360 nan 0.000 0.458 75 N N -0.047 117.888 118.700 -1.275 0.000 2.336 75 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 75 N C -0.459 174.220 175.510 -1.385 0.000 1.113 75 N CA 0.226 52.350 53.050 -1.543 0.000 0.858 75 N CB 0.437 37.719 38.487 -2.008 0.000 0.970 75 N HN 0.073 nan 8.380 nan 0.000 0.471 76 F N -1.088 118.553 119.950 -0.516 0.000 3.074 76 F HA -0.252 4.275 4.527 -0.000 0.000 0.289 76 F C 0.760 176.548 175.800 -0.021 0.000 0.863 76 F CA -0.151 57.725 58.000 -0.206 0.000 1.121 76 F CB -3.028 35.920 39.000 -0.087 0.000 1.169 76 F HN 0.081 nan 8.300 nan 0.000 0.570 77 F N 0.321 120.244 119.950 -0.045 0.000 2.187 77 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 77 F C 1.799 177.508 175.800 -0.150 0.000 1.091 77 F CA 0.517 58.462 58.000 -0.091 0.000 1.308 77 F CB 0.088 38.998 39.000 -0.150 0.000 1.030 77 F HN 0.108 nan 8.300 nan 0.000 0.487 78 I N 0.358 120.903 120.570 -0.041 0.000 2.498 78 I HA 0.579 4.749 4.170 -0.000 0.000 0.301 78 I C -0.501 175.615 176.117 -0.002 0.000 0.984 78 I CA -1.032 60.186 61.300 -0.137 0.000 1.204 78 I CB 1.768 39.457 38.000 -0.519 0.000 1.362 78 I HN 0.034 nan 8.210 nan 0.000 0.471 79 I N 1.581 122.216 120.570 0.109 0.000 2.994 79 I HA 0.689 4.859 4.170 -0.000 0.000 0.306 79 I C -2.869 173.210 176.117 -0.064 0.000 1.195 79 I CA -2.738 58.627 61.300 0.108 0.000 1.001 79 I CB 1.993 40.090 38.000 0.163 0.000 1.244 79 I HN 0.286 nan 8.210 nan 0.000 0.437 80 P HA 0.038 nan 4.420 nan 0.000 0.263 80 P C 0.916 177.979 177.300 -0.395 0.000 1.175 80 P CA 0.427 63.073 63.100 -0.757 0.000 0.761 80 P CB 0.758 31.799 31.700 -1.099 0.000 0.794 81 G N 2.395 111.057 108.800 -0.231 0.000 2.462 81 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 81 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 81 G C 1.603 176.506 174.900 0.004 0.000 1.121 81 G CA 1.038 46.111 45.100 -0.046 0.000 0.758 81 G HN 0.579 nan 8.290 nan 0.000 0.559 82 E N 0.478 120.661 120.200 -0.029 0.000 2.118 82 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 82 E C 1.947 178.701 176.600 0.257 0.000 0.992 82 E CA 1.078 57.537 56.400 0.099 0.000 0.804 82 E CB -0.833 28.930 29.700 0.105 0.000 0.741 82 E HN 0.544 nan 8.360 nan 0.000 0.458 83 Y N 0.505 120.809 120.300 0.006 0.000 2.665 83 Y HA 0.097 4.647 4.550 -0.000 0.000 0.320 83 Y C 1.918 177.861 175.900 0.072 0.000 1.204 83 Y CA 0.305 58.415 58.100 0.017 0.000 1.315 83 Y CB -0.687 37.779 38.460 0.010 0.000 1.033 83 Y HN 0.447 nan 8.280 nan 0.000 0.509 84 N N -0.097 118.744 118.700 0.235 0.000 2.559 84 N HA -0.079 4.661 4.740 -0.000 0.000 0.247 84 N C -0.038 175.577 175.510 0.175 0.000 1.063 84 N CA 0.409 53.582 53.050 0.205 0.000 0.876 84 N CB 0.238 38.824 38.487 0.165 0.000 1.608 84 N HN 0.295 nan 8.380 nan 0.000 0.467 88 E N 2.192 122.397 120.200 0.009 0.000 2.007 88 E HA 0.019 4.369 4.350 -0.000 0.000 0.203 88 E C 0.997 177.587 176.600 -0.017 0.000 1.020 88 E CA 1.760 58.160 56.400 0.000 0.000 0.845 88 E CB -0.848 28.854 29.700 0.003 0.000 0.779 88 E HN 1.214 nan 8.360 nan 0.000 0.466 89 N N 0.984 119.666 118.700 -0.030 0.000 2.664 89 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 89 N C -0.989 174.473 175.510 -0.079 0.000 1.108 89 N CA -0.198 52.822 53.050 -0.050 0.000 0.822 89 N CB 0.767 39.229 38.487 -0.041 0.000 1.199 89 N HN 0.408 nan 8.380 nan 0.000 0.529 90 N N 0.787 119.418 118.700 -0.116 0.000 2.422 90 N HA 0.178 4.918 4.740 -0.000 0.000 0.266 90 N C 0.968 176.340 175.510 -0.229 0.000 1.007 90 N CA -0.312 52.633 53.050 -0.174 0.000 0.941 90 N CB 1.396 39.727 38.487 -0.261 0.000 1.115 90 N HN 0.657 nan 8.380 nan 0.000 0.492 91 R N 3.110 123.442 120.500 -0.281 0.000 2.120 91 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 91 R C 0.533 176.556 176.300 -0.461 0.000 1.123 91 R CA 1.696 57.544 56.100 -0.420 0.000 0.975 91 R CB 0.053 29.974 30.300 -0.632 0.000 0.866 91 R HN 0.652 nan 8.270 nan 0.000 0.446 92 Y N -0.437 119.752 120.300 -0.185 0.000 2.457 92 Y HA 0.072 4.622 4.550 -0.000 0.000 0.263 92 Y C 2.150 177.888 175.900 -0.270 0.000 1.164 92 Y CA 0.274 58.295 58.100 -0.132 0.000 1.274 92 Y CB 0.557 39.049 38.460 0.053 0.000 1.097 92 Y HN 0.173 nan 8.280 nan 0.000 0.523 93 S N -0.016 115.481 115.700 -0.338 0.000 2.500 93 S HA -0.168 4.302 4.470 -0.000 0.000 0.239 93 S C 1.873 176.445 174.600 -0.048 0.000 0.989 93 S CA 0.698 58.672 58.200 -0.378 0.000 0.951 93 S CB -0.126 62.889 63.200 -0.308 0.000 0.759 93 S HN 0.454 nan 8.310 nan 0.000 0.523 94 R N 1.199 121.689 120.500 -0.016 0.000 2.075 94 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 94 R C 2.082 178.396 176.300 0.024 0.000 1.114 94 R CA 1.590 57.702 56.100 0.019 0.000 0.972 94 R CB -0.419 29.880 30.300 -0.002 0.000 0.869 94 R HN 0.553 nan 8.270 nan 0.000 0.437 95 N N -0.196 118.516 118.700 0.020 0.000 2.223 95 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 95 N C 1.218 176.529 175.510 -0.332 0.000 1.016 95 N CA 0.984 53.924 53.050 -0.182 0.000 0.863 95 N CB -0.120 38.294 38.487 -0.122 0.000 0.983 95 N HN 0.042 nan 8.380 nan 0.000 0.429 96 F N 1.119 120.946 119.950 -0.205 0.000 2.161 96 F HA -0.113 4.414 4.527 0.000 0.000 0.300 96 F C 1.860 177.614 175.800 -0.076 0.000 1.089 96 F CA 0.839 58.806 58.000 -0.056 0.000 1.282 96 F CB -0.657 38.383 39.000 0.068 0.000 1.010 96 F HN 0.052 nan 8.300 nan 0.000 0.485 97 L N -1.293 120.012 121.223 0.137 0.000 2.046 97 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 97 L C 2.660 179.423 176.870 -0.179 0.000 1.077 97 L CA 1.728 56.606 54.840 0.063 0.000 0.747 97 L CB -1.037 41.110 42.059 0.147 0.000 0.896 97 L HN 0.259 nan 8.230 nan 0.000 0.432 98 H N -0.113 118.795 119.070 -0.270 0.000 2.319 98 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 98 H C 2.355 177.550 175.328 -0.221 0.000 1.092 98 H CA 2.348 58.236 56.048 -0.268 0.000 1.302 98 H CB 0.006 29.585 29.762 -0.305 0.000 1.373 98 H HN 0.249 nan 8.280 nan 0.000 0.497 99 Y N 1.266 121.344 120.300 -0.371 0.000 2.181 99 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 99 Y C 2.990 178.670 175.900 -0.367 0.000 1.146 99 Y CA 1.066 58.813 58.100 -0.590 0.000 1.164 99 Y CB -0.915 37.149 38.460 -0.660 0.000 0.982 99 Y HN 0.295 nan 8.280 nan 0.000 0.515 100 Q N -0.038 119.687 119.800 -0.126 0.000 2.061 100 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 100 Q C 2.514 178.444 176.000 -0.117 0.000 0.984 100 Q CA 2.244 58.032 55.803 -0.024 0.000 0.846 100 Q CB -0.402 28.441 28.738 0.175 0.000 0.902 100 Q HN 0.597 nan 8.270 nan 0.000 0.421 101 S N -0.505 114.908 115.700 -0.478 0.000 2.440 101 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 101 S C 1.477 175.888 174.600 -0.315 0.000 1.010 101 S CA 0.933 58.812 58.200 -0.534 0.000 0.972 101 S CB -0.374 62.295 63.200 -0.885 0.000 0.774 101 S HN 0.399 nan 8.310 nan 0.000 0.501 102 Y N 1.757 121.872 120.300 -0.309 0.000 2.490 102 Y HA 0.365 4.915 4.550 -0.000 0.000 0.281 102 Y C 1.974 177.381 175.900 -0.820 0.000 1.174 102 Y CA 0.131 58.043 58.100 -0.314 0.000 1.295 102 Y CB -0.000 38.407 38.460 -0.087 0.000 1.062 102 Y HN 0.479 nan 8.280 nan 0.000 0.522 103 G N -0.543 107.731 108.800 -0.877 0.000 2.144 103 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 103 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 103 G C 0.272 174.939 174.900 -0.388 0.000 0.988 103 G CA -0.114 44.249 45.100 -1.227 0.000 0.659 103 G HN 0.575 nan 8.290 nan 0.000 0.522 104 A N -0.458 122.205 122.820 -0.261 0.000 2.247 104 A HA 0.779 5.099 4.320 -0.000 0.000 0.313 104 A C 0.278 177.568 177.584 -0.489 0.000 1.109 104 A CA -0.083 51.788 52.037 -0.277 0.000 0.890 104 A CB 0.744 19.585 19.000 -0.266 0.000 1.239 104 A HN 0.648 nan 8.150 nan 0.000 0.506 105 N N 0.448 118.706 118.700 -0.736 0.000 2.485 105 N HA 0.279 5.019 4.740 -0.000 0.000 0.243 105 N C -1.973 173.137 175.510 -0.666 0.000 0.987 105 N CA -2.312 50.092 53.050 -1.076 0.000 0.940 105 N CB 1.319 39.148 38.487 -1.096 0.000 1.122 105 N HN 0.169 nan 8.380 nan 0.000 0.509 106 P HA -0.165 nan 4.420 nan 0.000 0.217 106 P C 1.332 178.114 177.300 -0.863 0.000 1.148 106 P CA 0.834 63.463 63.100 -0.784 0.000 0.828 106 P CB 0.520 31.587 31.700 -1.055 0.000 0.783 107 V N 0.376 119.953 119.914 -0.563 0.000 2.358 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 107 V C 2.783 178.709 176.094 -0.279 0.000 1.047 107 V CA 1.535 63.658 62.300 -0.295 0.000 1.035 107 V CB -1.208 30.548 31.823 -0.111 0.000 0.658 107 V HN 0.031 nan 8.190 nan 0.000 0.452 108 L N -0.401 120.630 121.223 -0.321 0.000 2.093 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 108 L C 2.473 179.149 176.870 -0.323 0.000 1.085 108 L CA 0.993 55.667 54.840 -0.276 0.000 0.755 108 L CB -0.796 41.104 42.059 -0.264 0.000 0.904 108 L HN 0.222 nan 8.230 nan 0.000 0.435 109 V N -0.714 118.920 119.914 -0.467 0.000 2.358 109 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 109 V C 2.610 178.419 176.094 -0.475 0.000 1.047 109 V CA 1.441 63.395 62.300 -0.576 0.000 1.035 109 V CB -0.472 30.705 31.823 -1.075 0.000 0.658 109 V HN 0.426 nan 8.190 nan 0.000 0.452 110 Q N -0.240 119.313 119.800 -0.412 0.000 2.050 110 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 110 Q C 2.139 178.027 176.000 -0.186 0.000 0.980 110 Q CA 1.676 57.331 55.803 -0.247 0.000 0.840 110 Q CB -0.658 28.034 28.738 -0.078 0.000 0.898 110 Q HN 0.609 nan 8.270 nan 0.000 0.424 111 D N 0.529 120.835 120.400 -0.158 0.000 2.106 111 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 111 D C 1.803 178.032 176.300 -0.119 0.000 0.997 111 D CA 1.218 55.150 54.000 -0.113 0.000 0.834 111 D CB 0.044 40.782 40.800 -0.103 0.000 0.956 111 D HN 0.260 nan 8.370 nan 0.000 0.448 112 K N 0.253 120.560 120.400 -0.155 0.000 2.103 112 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 112 K C 2.381 178.911 176.600 -0.116 0.000 1.048 112 K CA 0.575 56.778 56.287 -0.140 0.000 0.930 112 K CB -0.112 32.284 32.500 -0.173 0.000 0.716 112 K HN 0.199 nan 8.250 nan 0.000 0.444 113 L N 1.034 122.175 121.223 -0.136 0.000 2.005 113 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 113 L C 2.653 179.482 176.870 -0.068 0.000 1.072 113 L CA 1.215 55.996 54.840 -0.098 0.000 0.744 113 L CB -0.443 41.539 42.059 -0.130 0.000 0.895 113 L HN 0.155 nan 8.230 nan 0.000 0.433 114 K N 0.843 121.194 120.400 -0.082 0.000 2.103 114 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 114 K C 1.026 177.613 176.600 -0.021 0.000 1.048 114 K CA 1.775 58.036 56.287 -0.044 0.000 0.930 114 K CB -0.124 32.351 32.500 -0.041 0.000 0.716 114 K HN 0.435 nan 8.250 nan 0.000 0.444 115 N N -0.258 118.424 118.700 -0.030 0.000 2.276 115 N HA 0.099 4.839 4.740 -0.000 0.000 0.212 115 N C -0.474 175.032 175.510 -0.006 0.000 1.127 115 N CA -0.444 52.597 53.050 -0.016 0.000 0.834 115 N CB 0.988 39.459 38.487 -0.026 0.000 1.014 115 N HN 0.121 nan 8.380 nan 0.000 0.491 116 A N 0.906 123.726 122.820 -0.000 0.000 2.282 116 A HA 0.639 4.959 4.320 -0.000 0.000 0.324 116 A C -0.354 177.258 177.584 0.046 0.000 1.119 116 A CA -0.523 51.528 52.037 0.023 0.000 0.880 116 A CB 1.242 20.255 19.000 0.022 0.000 1.294 116 A HN 0.088 nan 8.150 nan 0.000 0.493 117 K N 0.532 120.976 120.400 0.075 0.000 2.588 117 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 117 K C -2.198 174.475 176.600 0.121 0.000 0.972 117 K CA -0.286 56.052 56.287 0.086 0.000 0.821 117 K CB 1.838 34.391 32.500 0.087 0.000 1.249 117 K HN 0.476 nan 8.250 nan 0.000 0.442 118 V N 3.524 123.503 119.914 0.109 0.000 2.680 118 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 118 V C -0.450 175.701 176.094 0.095 0.000 1.052 118 V CA -0.966 61.414 62.300 0.133 0.000 0.908 118 V CB 1.951 33.845 31.823 0.118 0.000 1.001 118 V HN 0.501 nan 8.190 nan 0.000 0.431 119 V N 5.344 125.319 119.914 0.101 0.000 2.398 119 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 119 V C -0.249 175.815 176.094 -0.050 0.000 1.026 119 V CA -0.491 61.784 62.300 -0.042 0.000 0.868 119 V CB 1.660 33.324 31.823 -0.265 0.000 0.982 119 V HN 0.573 nan 8.190 nan 0.000 0.443 120 I N 6.188 126.719 120.570 -0.065 0.000 2.297 120 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 120 I C -0.184 175.863 176.117 -0.117 0.000 1.033 120 I CA -0.444 60.826 61.300 -0.049 0.000 1.253 120 I CB 1.296 39.289 38.000 -0.012 0.000 1.396 120 I HN 0.405 nan 8.210 nan 0.000 0.476 121 L N 6.975 128.113 121.223 -0.141 0.000 2.407 121 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 121 L C 0.318 177.118 176.870 -0.116 0.000 1.108 121 L CA 0.163 54.882 54.840 -0.202 0.000 0.995 121 L CB 0.164 42.045 42.059 -0.297 0.000 1.349 121 L HN 0.814 nan 8.230 nan 0.000 0.423 122 G N 2.666 111.417 108.800 -0.082 0.000 2.949 122 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.658 122 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.658 122 G C -0.136 174.761 174.900 -0.004 0.000 1.194 122 G CA -0.465 44.611 45.100 -0.040 0.000 1.204 122 G HN 0.483 nan 8.290 nan 0.000 0.524 123 C N 2.338 121.647 119.300 0.014 0.000 2.293 123 C HA 0.582 5.042 4.460 -0.000 0.000 0.380 123 C C 1.646 176.683 174.990 0.078 0.000 1.343 123 C CA 0.042 59.087 59.018 0.044 0.000 1.754 123 C CB -0.948 26.826 27.740 0.056 0.000 2.265 123 C HN 1.136 nan 8.230 nan 0.000 0.579 124 G N -0.039 108.802 108.800 0.069 0.000 3.428 124 G HA2 0.496 4.456 3.960 -0.000 0.000 0.344 124 G HA3 0.496 4.456 3.960 -0.000 0.000 0.344 124 G C 0.778 175.728 174.900 0.083 0.000 1.256 124 G CA 0.582 45.737 45.100 0.092 0.000 1.209 124 G HN 0.780 nan 8.290 nan 0.000 0.470 125 G N 1.811 110.639 108.800 0.046 0.000 5.064 125 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.277 125 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.277 125 G C 1.439 176.376 174.900 0.062 0.000 1.580 125 G CA 0.349 45.469 45.100 0.033 0.000 1.109 125 G HN 0.539 nan 8.290 nan 0.000 0.695 126 I N 2.243 122.867 120.570 0.090 0.000 2.127 126 I HA 0.003 4.173 4.170 -0.000 0.000 0.241 126 I C 3.121 179.282 176.117 0.074 0.000 1.075 126 I CA 2.257 63.608 61.300 0.085 0.000 1.334 126 I CB -0.595 37.458 38.000 0.089 0.000 1.040 126 I HN 0.522 nan 8.210 nan 0.000 0.405 127 G N 0.461 109.295 108.800 0.057 0.000 2.446 127 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 127 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 127 G C 1.467 176.391 174.900 0.039 0.000 1.168 127 G CA 1.074 46.200 45.100 0.044 0.000 0.771 127 G HN 0.348 nan 8.290 nan 0.000 0.551 128 N N 0.836 119.548 118.700 0.020 0.000 2.064 128 N HA -0.247 4.493 4.740 -0.000 0.000 0.200 128 N C 1.898 177.387 175.510 -0.035 0.000 1.028 128 N CA 2.314 55.338 53.050 -0.044 0.000 0.880 128 N CB -0.897 37.507 38.487 -0.138 0.000 1.062 128 N HN 0.606 nan 8.380 nan 0.000 0.454 129 H N -0.955 118.066 119.070 -0.082 0.000 2.353 129 H HA 0.024 4.580 4.556 -0.000 0.000 0.300 129 H C 2.054 177.357 175.328 -0.042 0.000 1.090 129 H CA 1.528 57.532 56.048 -0.073 0.000 1.327 129 H CB 0.165 29.885 29.762 -0.070 0.000 1.383 129 H HN 0.049 nan 8.280 nan 0.000 0.508 130 V N 0.386 120.389 119.914 0.148 0.000 2.407 130 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 130 V C 2.544 178.683 176.094 0.075 0.000 1.055 130 V CA 1.792 64.143 62.300 0.085 0.000 1.049 130 V CB -0.502 31.354 31.823 0.055 0.000 0.662 130 V HN 0.645 nan 8.190 nan 0.000 0.455 131 S N 0.617 116.352 115.700 0.058 0.000 2.356 131 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 131 S C 1.971 176.596 174.600 0.041 0.000 1.032 131 S CA 1.652 59.878 58.200 0.044 0.000 1.005 131 S CB -0.867 62.350 63.200 0.028 0.000 0.867 131 S HN 0.394 nan 8.310 nan 0.000 0.449 132 V N 2.788 122.716 119.914 0.024 0.000 2.255 132 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 132 V C 2.527 178.651 176.094 0.049 0.000 1.051 132 V CA 1.912 64.219 62.300 0.012 0.000 1.018 132 V CB -1.217 30.578 31.823 -0.046 0.000 0.641 132 V HN 0.472 nan 8.190 nan 0.000 0.445 133 I N -0.101 120.518 120.570 0.082 0.000 2.151 133 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 133 I C 2.488 178.655 176.117 0.083 0.000 1.080 133 I CA 1.874 63.226 61.300 0.086 0.000 1.339 133 I CB -0.412 37.642 38.000 0.089 0.000 1.039 133 I HN 0.280 nan 8.210 nan 0.000 0.409 134 L N 0.338 121.608 121.223 0.078 0.000 2.072 134 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 134 L C 2.893 179.815 176.870 0.086 0.000 1.079 134 L CA 1.106 55.995 54.840 0.081 0.000 0.752 134 L CB -0.713 41.391 42.059 0.074 0.000 0.906 134 L HN 0.211 nan 8.230 nan 0.000 0.436 135 A N -0.539 122.327 122.820 0.077 0.000 1.883 135 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 135 A C 2.387 180.040 177.584 0.115 0.000 1.186 135 A CA 2.467 54.553 52.037 0.081 0.000 0.624 135 A CB -0.993 18.042 19.000 0.059 0.000 0.822 135 A HN 0.324 nan 8.150 nan 0.000 0.444 136 T N 0.011 114.629 114.554 0.107 0.000 2.833 136 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 136 T C 1.846 176.686 174.700 0.233 0.000 1.054 136 T CA 1.749 63.925 62.100 0.127 0.000 1.135 136 T CB -0.262 68.653 68.868 0.079 0.000 0.869 136 T HN 0.528 nan 8.240 nan 0.000 0.466 137 S N -0.396 115.433 115.700 0.215 0.000 2.575 137 S HA 0.374 4.844 4.470 -0.000 0.000 0.215 137 S C 1.491 176.163 174.600 0.121 0.000 0.966 137 S CA 0.437 58.786 58.200 0.248 0.000 0.911 137 S CB 0.505 63.804 63.200 0.166 0.000 0.780 137 S HN 0.701 nan 8.310 nan 0.000 0.514 138 G N 1.796 110.685 108.800 0.149 0.000 2.131 138 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 138 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 138 G C -0.050 174.833 174.900 -0.028 0.000 1.000 138 G CA -0.674 44.432 45.100 0.010 0.000 0.680 138 G HN 0.390 nan 8.290 nan 0.000 0.514 139 I N 1.714 122.297 120.570 0.021 0.000 2.742 139 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 139 I C 1.985 178.122 176.117 0.035 0.000 1.186 139 I CA 1.443 62.759 61.300 0.026 0.000 1.417 139 I CB 0.345 38.376 38.000 0.052 0.000 1.377 139 I HN 0.196 nan 8.210 nan 0.000 0.556 140 G N 5.961 114.775 108.800 0.022 0.000 2.443 140 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 140 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 140 G C 0.616 175.539 174.900 0.037 0.000 1.131 140 G CA 0.292 45.409 45.100 0.029 0.000 0.775 140 G HN 0.715 nan 8.290 nan 0.000 0.547 141 E N -0.558 119.666 120.200 0.041 0.000 2.343 141 E HA 0.467 4.817 4.350 -0.000 0.000 0.286 141 E C -1.536 175.092 176.600 0.047 0.000 0.915 141 E CA -0.618 55.806 56.400 0.042 0.000 0.784 141 E CB 1.486 31.210 29.700 0.040 0.000 1.251 141 E HN 0.024 nan 8.360 nan 0.000 0.407 142 I N 4.783 125.377 120.570 0.040 0.000 2.569 142 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 142 I C -0.518 175.613 176.117 0.022 0.000 1.028 142 I CA -1.135 60.188 61.300 0.037 0.000 1.082 142 I CB 1.970 39.992 38.000 0.037 0.000 1.264 142 I HN 0.508 nan 8.210 nan 0.000 0.429 143 I N 6.074 126.649 120.570 0.008 0.000 2.410 143 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 143 I C -0.613 175.481 176.117 -0.038 0.000 1.009 143 I CA -0.247 61.044 61.300 -0.015 0.000 1.111 143 I CB 1.574 39.559 38.000 -0.025 0.000 1.262 143 I HN 0.261 nan 8.210 nan 0.000 0.443 144 L N 7.314 128.519 121.223 -0.030 0.000 2.292 144 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 144 L C -0.445 176.392 176.870 -0.055 0.000 1.065 144 L CA -0.330 54.491 54.840 -0.032 0.000 0.806 144 L CB 1.007 43.064 42.059 -0.004 0.000 1.175 144 L HN 0.472 nan 8.230 nan 0.000 0.431 145 I N 3.137 123.662 120.570 -0.076 0.000 2.521 145 I HA 0.387 4.557 4.170 -0.000 0.000 0.277 145 I C -1.087 174.985 176.117 -0.075 0.000 1.054 145 I CA -0.087 61.154 61.300 -0.100 0.000 1.117 145 I CB 1.253 39.147 38.000 -0.176 0.000 1.217 145 I HN 0.569 nan 8.210 nan 0.000 0.469 146 D N 3.691 124.061 120.400 -0.049 0.000 2.663 146 D HA 0.212 4.852 4.640 -0.000 0.000 0.233 146 D C -1.062 175.223 176.300 -0.025 0.000 1.240 146 D CA -0.391 53.591 54.000 -0.030 0.000 0.774 146 D CB 2.444 43.241 40.800 -0.005 0.000 1.443 146 D HN 0.337 nan 8.370 nan 0.000 0.441 147 N N 1.289 119.978 118.700 -0.019 0.000 2.497 147 N HA 0.191 4.931 4.740 -0.000 0.000 0.284 147 N C -1.491 174.012 175.510 -0.012 0.000 1.459 147 N CA -0.275 52.764 53.050 -0.017 0.000 0.899 147 N CB 0.409 38.885 38.487 -0.018 0.000 1.316 147 N HN 0.182 nan 8.380 nan 0.000 0.500 148 D N -0.045 120.349 120.400 -0.009 0.000 2.299 148 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 148 D C -0.276 176.008 176.300 -0.027 0.000 0.982 148 D CA -0.208 53.787 54.000 -0.009 0.000 0.924 148 D CB 1.207 42.011 40.800 0.008 0.000 1.238 148 D HN 0.031 nan 8.370 nan 0.000 0.484 149 Q N 0.156 119.935 119.800 -0.036 0.000 2.245 149 Q HA 0.489 4.829 4.340 -0.000 0.000 0.256 149 Q C -0.382 175.568 176.000 -0.084 0.000 0.942 149 Q CA -0.446 55.318 55.803 -0.065 0.000 0.896 149 Q CB 1.659 30.365 28.738 -0.054 0.000 1.272 149 Q HN 0.353 nan 8.270 nan 0.000 0.442 150 I N 2.667 123.140 120.570 -0.161 0.000 2.578 150 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 150 I C 0.516 176.565 176.117 -0.113 0.000 1.126 150 I CA 0.415 61.589 61.300 -0.210 0.000 1.380 150 I CB 0.125 37.840 38.000 -0.474 0.000 1.408 150 I HN 0.384 nan 8.210 nan 0.000 0.532 151 E N 5.456 125.626 120.200 -0.051 0.000 2.283 151 E HA 0.049 4.399 4.350 -0.000 0.000 0.267 151 E C 0.939 177.533 176.600 -0.011 0.000 1.045 151 E CA -0.485 55.899 56.400 -0.027 0.000 0.884 151 E CB 0.942 30.636 29.700 -0.009 0.000 1.106 151 E HN 0.586 nan 8.360 nan 0.000 0.408 152 N N 1.460 120.153 118.700 -0.011 0.000 2.223 152 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 152 N C 1.575 177.094 175.510 0.015 0.000 1.016 152 N CA 2.078 55.128 53.050 -0.000 0.000 0.863 152 N CB -0.216 38.268 38.487 -0.006 0.000 0.983 152 N HN 0.475 nan 8.380 nan 0.000 0.429 153 T N 0.134 114.695 114.554 0.012 0.000 2.951 153 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 153 T C 1.236 175.953 174.700 0.030 0.000 1.073 153 T CA 0.944 63.052 62.100 0.014 0.000 1.134 153 T CB -0.337 68.532 68.868 0.002 0.000 0.884 153 T HN 0.195 nan 8.240 nan 0.000 0.479 154 N N 1.275 120.007 118.700 0.054 0.000 2.519 154 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 154 N C 1.661 177.239 175.510 0.114 0.000 1.062 154 N CA 0.503 53.610 53.050 0.095 0.000 0.910 154 N CB -0.446 38.138 38.487 0.161 0.000 0.958 154 N HN 0.463 nan 8.380 nan 0.000 0.445 155 L N 0.118 121.400 121.223 0.098 0.000 2.275 155 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 155 L C 2.063 178.953 176.870 0.033 0.000 1.119 155 L CA 0.835 55.732 54.840 0.095 0.000 0.790 155 L CB -0.571 41.534 42.059 0.076 0.000 0.919 155 L HN 0.098 nan 8.230 nan 0.000 0.443 156 T N -0.461 114.103 114.554 0.016 0.000 2.746 156 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 156 T C 2.310 176.989 174.700 -0.035 0.000 1.039 156 T CA 2.022 64.116 62.100 -0.010 0.000 1.142 156 T CB -0.117 68.747 68.868 -0.007 0.000 0.866 156 T HN 0.544 nan 8.240 nan 0.000 0.444 157 R N 0.734 121.216 120.500 -0.030 0.000 2.225 157 R HA 0.273 4.613 4.340 -0.000 0.000 0.194 157 R C 1.199 177.454 176.300 -0.074 0.000 0.957 157 R CA 0.263 56.334 56.100 -0.049 0.000 1.042 157 R CB -0.336 29.945 30.300 -0.033 0.000 1.004 157 R HN 0.494 nan 8.270 nan 0.000 0.509 158 Q N 1.150 120.885 119.800 -0.108 0.000 2.834 158 Q HA 0.285 4.625 4.340 -0.000 0.000 0.271 158 Q C 0.441 176.178 176.000 -0.438 0.000 1.196 158 Q CA -0.336 55.288 55.803 -0.299 0.000 1.063 158 Q CB 1.277 29.812 28.738 -0.337 0.000 1.265 158 Q HN 0.122 nan 8.270 nan 0.000 0.526 159 V N 1.133 120.855 119.914 -0.320 0.000 2.467 159 V HA -0.333 3.787 4.120 -0.000 0.000 0.266 159 V C 1.730 177.640 176.094 -0.307 0.000 1.124 159 V CA 1.959 64.083 62.300 -0.293 0.000 1.121 159 V CB -0.254 31.370 31.823 -0.332 0.000 0.695 159 V HN 0.687 nan 8.190 nan 0.000 0.466 160 L N -2.148 118.793 121.223 -0.470 0.000 2.554 160 L HA 0.132 4.472 4.340 -0.000 0.000 0.226 160 L C 0.480 177.322 176.870 -0.047 0.000 1.137 160 L CA 0.206 54.862 54.840 -0.306 0.000 0.863 160 L CB -0.113 41.746 42.059 -0.334 0.000 0.985 160 L HN 0.251 nan 8.230 nan 0.000 0.451 161 F N -0.403 119.519 119.950 -0.047 0.000 2.415 161 F HA 0.241 4.768 4.527 -0.000 0.000 0.348 161 F C 0.896 176.678 175.800 -0.030 0.000 1.119 161 F CA -1.126 56.853 58.000 -0.034 0.000 1.069 161 F CB 1.271 40.254 39.000 -0.029 0.000 1.124 161 F HN -0.149 nan 8.300 nan 0.000 0.472 162 S N 2.155 117.956 115.700 0.168 0.000 2.592 162 S HA 0.052 4.522 4.470 -0.000 0.000 0.271 162 S C 1.032 175.664 174.600 0.053 0.000 1.326 162 S CA -0.812 57.435 58.200 0.077 0.000 1.024 162 S CB 1.255 64.481 63.200 0.043 0.000 0.921 162 S HN 0.683 nan 8.310 nan 0.000 0.527 163 E N 1.296 121.516 120.200 0.032 0.000 2.171 163 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 163 E C 1.413 178.010 176.600 -0.005 0.000 0.997 163 E CA 1.041 57.450 56.400 0.014 0.000 0.810 163 E CB -0.084 29.621 29.700 0.008 0.000 0.738 163 E HN 0.689 nan 8.360 nan 0.000 0.467 164 D N 1.101 121.498 120.400 -0.005 0.000 2.190 164 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 164 D C 1.078 177.355 176.300 -0.038 0.000 0.992 164 D CA 1.056 55.046 54.000 -0.017 0.000 0.854 164 D CB 0.048 40.843 40.800 -0.009 0.000 0.936 164 D HN 0.091 nan 8.370 nan 0.000 0.462 165 D N 0.121 120.489 120.400 -0.053 0.000 2.347 165 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 165 D C 0.743 176.947 176.300 -0.160 0.000 0.985 165 D CA -0.065 53.865 54.000 -0.116 0.000 0.879 165 D CB 0.253 40.955 40.800 -0.163 0.000 0.919 165 D HN 0.056 nan 8.370 nan 0.000 0.526 166 V N 0.120 119.966 119.914 -0.113 0.000 2.584 166 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 166 V C 1.344 177.381 176.094 -0.095 0.000 1.035 166 V CA 1.580 63.816 62.300 -0.106 0.000 1.172 166 V CB 0.353 32.141 31.823 -0.058 0.000 0.896 166 V HN 0.515 nan 8.190 nan 0.000 0.486 167 G N 5.423 114.160 108.800 -0.104 0.000 2.659 167 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.202 167 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.202 167 G C 0.308 175.151 174.900 -0.096 0.000 1.186 167 G CA 0.049 45.100 45.100 -0.082 0.000 0.783 167 G HN 0.828 nan 8.290 nan 0.000 0.521 168 K N 1.150 121.476 120.400 -0.123 0.000 2.187 168 K HA 0.352 4.672 4.320 -0.000 0.000 0.247 168 K C -0.349 176.167 176.600 -0.141 0.000 1.019 168 K CA -0.404 55.810 56.287 -0.121 0.000 0.893 168 K CB 0.239 32.664 32.500 -0.125 0.000 1.025 168 K HN 0.213 nan 8.250 nan 0.000 0.500 169 N N 2.118 120.754 118.700 -0.106 0.000 2.470 169 N HA -0.002 4.738 4.740 -0.000 0.000 0.268 169 N C 0.764 176.208 175.510 -0.111 0.000 1.136 169 N CA 0.178 53.175 53.050 -0.090 0.000 0.961 169 N CB 0.976 39.431 38.487 -0.054 0.000 1.067 169 N HN 0.432 nan 8.380 nan 0.000 0.468 170 K N 0.787 121.124 120.400 -0.106 0.000 2.015 170 K HA -0.278 4.042 4.320 -0.000 0.000 0.220 170 K C 1.819 178.443 176.600 0.040 0.000 1.055 170 K CA 2.240 58.502 56.287 -0.042 0.000 0.951 170 K CB -0.553 31.987 32.500 0.066 0.000 0.725 170 K HN 0.647 nan 8.250 nan 0.000 0.449 171 T N 0.518 115.088 114.554 0.027 0.000 2.680 171 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 171 T C 1.902 176.616 174.700 0.023 0.000 1.033 171 T CA 2.206 64.322 62.100 0.027 0.000 1.152 171 T CB -0.167 68.702 68.868 0.001 0.000 0.859 171 T HN 0.452 nan 8.240 nan 0.000 0.452 172 E N -0.503 119.696 120.200 -0.002 0.000 2.112 172 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 172 E C 2.331 178.935 176.600 0.006 0.000 0.979 172 E CA 1.062 57.458 56.400 -0.006 0.000 0.814 172 E CB -0.070 29.614 29.700 -0.026 0.000 0.762 172 E HN 0.504 nan 8.360 nan 0.000 0.460 173 V N 3.000 122.915 119.914 0.001 0.000 2.270 173 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 173 V C 2.633 178.795 176.094 0.113 0.000 1.043 173 V CA 1.874 64.196 62.300 0.035 0.000 1.014 173 V CB -0.675 31.130 31.823 -0.031 0.000 0.645 173 V HN 0.520 nan 8.190 nan 0.000 0.447 174 I N 0.198 120.869 120.570 0.170 0.000 2.454 174 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 174 I C 2.391 178.551 176.117 0.072 0.000 1.156 174 I CA 2.332 63.719 61.300 0.146 0.000 1.433 174 I CB -0.486 37.604 38.000 0.151 0.000 1.082 174 I HN 0.322 nan 8.210 nan 0.000 0.432 175 K N 2.755 123.189 120.400 0.056 0.000 2.057 175 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 175 K C 2.367 178.985 176.600 0.031 0.000 1.049 175 K CA 2.187 58.495 56.287 0.035 0.000 0.931 175 K CB -0.325 32.189 32.500 0.024 0.000 0.714 175 K HN 0.611 nan 8.250 nan 0.000 0.440 176 R N -0.097 120.422 120.500 0.032 0.000 2.090 176 R HA 0.039 4.379 4.340 -0.000 0.000 0.228 176 R C 1.773 178.090 176.300 0.027 0.000 1.110 176 R CA 1.149 57.264 56.100 0.025 0.000 0.973 176 R CB -0.398 29.914 30.300 0.019 0.000 0.869 176 R HN 0.080 nan 8.270 nan 0.000 0.440 177 E N 1.463 121.686 120.200 0.038 0.000 2.077 177 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 177 E C 2.122 178.733 176.600 0.019 0.000 0.989 177 E CA 1.154 57.572 56.400 0.030 0.000 0.800 177 E CB -0.199 29.525 29.700 0.040 0.000 0.746 177 E HN 0.440 nan 8.360 nan 0.000 0.452 178 L N -0.101 121.136 121.223 0.024 0.000 2.141 178 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 178 L C 2.263 179.148 176.870 0.025 0.000 1.094 178 L CA 0.412 55.266 54.840 0.024 0.000 0.763 178 L CB -0.291 41.785 42.059 0.029 0.000 0.908 178 L HN 0.109 nan 8.230 nan 0.000 0.437 179 L N -0.388 120.848 121.223 0.023 0.000 2.179 179 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 179 L C 2.449 179.329 176.870 0.016 0.000 1.096 179 L CA 1.486 56.339 54.840 0.021 0.000 0.779 179 L CB -0.450 41.620 42.059 0.019 0.000 0.922 179 L HN 0.071 nan 8.230 nan 0.000 0.443 180 K N -0.788 119.619 120.400 0.012 0.000 2.026 180 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 180 K C 2.278 178.880 176.600 0.003 0.000 1.048 180 K CA 1.377 57.668 56.287 0.006 0.000 0.929 180 K CB -0.073 32.430 32.500 0.005 0.000 0.713 180 K HN 0.127 nan 8.250 nan 0.000 0.439 181 R N 0.105 120.609 120.500 0.005 0.000 2.090 181 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 181 R C 0.434 176.739 176.300 0.009 0.000 1.110 181 R CA 0.914 57.016 56.100 0.003 0.000 0.973 181 R CB 0.082 30.385 30.300 0.005 0.000 0.869 181 R HN 0.020 nan 8.270 nan 0.000 0.440 182 N N -0.700 118.014 118.700 0.023 0.000 2.640 182 N HA 0.011 4.751 4.740 -0.000 0.000 0.262 182 N C -0.303 175.229 175.510 0.036 0.000 1.174 182 N CA -0.144 52.928 53.050 0.036 0.000 0.791 182 N CB 1.334 39.863 38.487 0.069 0.000 1.279 182 N HN 0.002 nan 8.380 nan 0.000 0.535 183 S N 1.043 116.758 115.700 0.025 0.000 2.547 183 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 183 S C 1.158 175.777 174.600 0.032 0.000 0.980 183 S CA 0.488 58.702 58.200 0.024 0.000 0.941 183 S CB 0.070 63.279 63.200 0.015 0.000 0.763 183 S HN 0.453 nan 8.310 nan 0.000 0.532 184 E N 1.446 121.673 120.200 0.046 0.000 2.106 184 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 184 E C 1.163 177.795 176.600 0.054 0.000 0.984 184 E CA 0.716 57.150 56.400 0.057 0.000 0.806 184 E CB -0.232 29.521 29.700 0.089 0.000 0.750 184 E HN 0.855 nan 8.360 nan 0.000 0.458 185 I N -0.668 119.936 120.570 0.056 0.000 2.577 185 I HA 0.208 4.378 4.170 -0.000 0.000 0.300 185 I C 0.141 176.281 176.117 0.039 0.000 0.990 185 I CA -0.819 60.511 61.300 0.051 0.000 1.283 185 I CB 1.597 39.632 38.000 0.059 0.000 1.411 185 I HN -0.258 nan 8.210 nan 0.000 0.515 186 S N 4.320 120.041 115.700 0.035 0.000 2.489 186 S HA 0.796 5.266 4.470 -0.000 0.000 0.291 186 S C -0.514 174.103 174.600 0.028 0.000 1.151 186 S CA -0.640 57.577 58.200 0.029 0.000 1.082 186 S CB 1.653 64.868 63.200 0.026 0.000 1.019 186 S HN 0.591 nan 8.310 nan 0.000 0.492 187 V N 2.184 122.113 119.914 0.024 0.000 2.709 187 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 187 V C -0.385 175.718 176.094 0.015 0.000 1.062 187 V CA -0.594 61.719 62.300 0.021 0.000 0.901 187 V CB 2.108 33.945 31.823 0.023 0.000 1.003 187 V HN 1.048 nan 8.190 nan 0.000 0.425 188 S N 2.772 118.478 115.700 0.010 0.000 2.568 188 S HA 0.703 5.173 4.470 -0.000 0.000 0.293 188 S C -0.957 173.639 174.600 -0.006 0.000 1.089 188 S CA -0.933 57.269 58.200 0.003 0.000 0.945 188 S CB 2.136 65.338 63.200 0.003 0.000 1.077 188 S HN 0.789 nan 8.310 nan 0.000 0.485 189 E N 0.907 121.102 120.200 -0.010 0.000 2.244 189 E HA 0.665 5.015 4.350 -0.000 0.000 0.266 189 E C -1.170 175.414 176.600 -0.027 0.000 0.914 189 E CA -0.708 55.682 56.400 -0.017 0.000 0.794 189 E CB 1.979 31.671 29.700 -0.012 0.000 1.210 189 E HN 0.410 nan 8.360 nan 0.000 0.414 190 I N 1.486 122.033 120.570 -0.038 0.000 2.529 190 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 190 I C -0.726 175.363 176.117 -0.047 0.000 1.088 190 I CA -0.770 60.502 61.300 -0.046 0.000 1.062 190 I CB 1.885 39.844 38.000 -0.067 0.000 1.218 190 I HN 0.574 nan 8.210 nan 0.000 0.442 191 A N 8.270 131.068 122.820 -0.036 0.000 2.906 191 A HA 0.572 4.892 4.320 -0.000 0.000 0.289 191 A C -0.486 177.077 177.584 -0.036 0.000 1.675 191 A CA 0.207 52.225 52.037 -0.032 0.000 1.372 191 A CB -0.166 18.819 19.000 -0.025 0.000 1.091 191 A HN 0.675 nan 8.150 nan 0.000 0.579 192 L N 2.338 123.534 121.223 -0.046 0.000 2.543 192 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 192 L C -1.653 175.184 176.870 -0.054 0.000 0.945 192 L CA -0.709 54.100 54.840 -0.053 0.000 0.869 192 L CB 2.126 44.140 42.059 -0.076 0.000 1.294 192 L HN 0.547 nan 8.230 nan 0.000 0.405 193 N N 3.843 122.521 118.700 -0.036 0.000 2.443 193 N HA 0.570 5.310 4.740 -0.000 0.000 0.293 193 N C -0.761 174.734 175.510 -0.026 0.000 1.159 193 N CA -0.330 52.703 53.050 -0.028 0.000 0.904 193 N CB 2.230 40.718 38.487 0.001 0.000 1.214 193 N HN 0.452 nan 8.380 nan 0.000 0.513 194 I N 1.937 122.494 120.570 -0.021 0.000 2.291 194 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 194 I C 1.011 177.204 176.117 0.127 0.000 1.050 194 I CA -0.138 61.172 61.300 0.016 0.000 1.245 194 I CB 0.357 38.346 38.000 -0.019 0.000 1.405 194 I HN 0.373 nan 8.210 nan 0.000 0.478 195 N N 4.318 123.094 118.700 0.128 0.000 2.414 195 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 195 N C -0.503 175.137 175.510 0.217 0.000 1.062 195 N CA 0.360 53.511 53.050 0.168 0.000 0.890 195 N CB 0.647 39.184 38.487 0.083 0.000 1.070 195 N HN 0.711 nan 8.380 nan 0.000 0.454 196 D N -2.630 117.781 120.400 0.018 0.000 2.599 196 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 196 D C 0.611 176.493 176.300 -0.696 0.000 1.232 196 D CA -0.820 52.899 54.000 -0.468 0.000 0.819 196 D CB 0.684 41.306 40.800 -0.296 0.000 1.401 196 D HN -0.156 nan 8.370 nan 0.000 0.429 197 Y N 0.715 120.157 120.300 -1.430 0.000 2.062 197 Y HA -0.359 4.191 4.550 -0.000 0.000 0.273 197 Y C 2.388 178.012 175.900 -0.460 0.000 1.206 197 Y CA 2.776 60.295 58.100 -0.969 0.000 1.125 197 Y CB -0.586 37.347 38.460 -0.879 0.000 0.951 197 Y HN 0.563 nan 8.280 nan 0.000 0.501 198 T N -0.019 114.453 114.554 -0.137 0.000 2.897 198 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 198 T C 1.393 176.008 174.700 -0.140 0.000 1.084 198 T CA 1.502 63.589 62.100 -0.022 0.000 1.123 198 T CB -0.465 68.449 68.868 0.077 0.000 0.865 198 T HN 0.491 nan 8.240 nan 0.000 0.496 199 D N 0.935 121.212 120.400 -0.205 0.000 2.178 199 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 199 D C 1.995 178.133 176.300 -0.270 0.000 0.980 199 D CA 0.758 54.655 54.000 -0.171 0.000 0.842 199 D CB -0.204 40.522 40.800 -0.124 0.000 0.948 199 D HN 0.428 nan 8.370 nan 0.000 0.472 200 L N 0.090 121.026 121.223 -0.478 0.000 2.349 200 L HA -0.168 4.172 4.340 -0.000 0.000 0.220 200 L C 1.837 178.316 176.870 -0.653 0.000 1.130 200 L CA 0.899 55.347 54.840 -0.652 0.000 0.791 200 L CB -0.613 40.888 42.059 -0.931 0.000 0.918 200 L HN 0.145 nan 8.230 nan 0.000 0.444 201 H N -0.537 118.351 119.070 -0.304 0.000 2.546 201 H HA -0.081 4.475 4.556 -0.000 0.000 0.277 201 H C 1.997 177.285 175.328 -0.066 0.000 1.004 201 H CA 0.670 56.650 56.048 -0.113 0.000 1.231 201 H CB 0.180 29.939 29.762 -0.004 0.000 1.382 201 H HN 0.228 nan 8.280 nan 0.000 0.580 202 K N 0.222 120.605 120.400 -0.029 0.000 2.314 202 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 202 K C -0.060 176.504 176.600 -0.061 0.000 1.045 202 K CA 0.072 56.340 56.287 -0.032 0.000 0.988 202 K CB 0.816 33.280 32.500 -0.059 0.000 0.783 202 K HN -0.019 nan 8.250 nan 0.000 0.484 203 V N 4.591 124.426 119.914 -0.130 0.000 2.455 203 V HA 0.104 4.224 4.120 -0.000 0.000 0.273 203 V C -2.022 174.108 176.094 0.060 0.000 1.045 203 V CA -1.693 60.499 62.300 -0.180 0.000 0.976 203 V CB 0.334 31.842 31.823 -0.524 0.000 0.993 203 V HN 0.141 nan 8.190 nan 0.000 0.475 204 P HA 0.207 nan 4.420 nan 0.000 0.274 204 P C -0.049 177.461 177.300 0.350 0.000 1.237 204 P CA -0.577 62.632 63.100 0.181 0.000 0.793 204 P CB 0.727 32.488 31.700 0.103 0.000 0.977 205 E N -0.042 120.342 120.200 0.306 0.000 2.502 205 E HA 0.299 4.649 4.350 -0.000 0.000 0.261 205 E C -0.309 176.456 176.600 0.275 0.000 0.974 205 E CA 0.569 57.143 56.400 0.291 0.000 0.936 205 E CB 0.332 30.138 29.700 0.177 0.000 0.926 205 E HN 0.535 nan 8.360 nan 0.000 0.459 206 A N 3.276 126.277 122.820 0.302 0.000 2.594 206 A HA 0.245 4.565 4.320 -0.000 0.000 0.295 206 A C -0.132 177.586 177.584 0.225 0.000 1.071 206 A CA -0.689 51.509 52.037 0.270 0.000 0.685 206 A CB 1.122 20.342 19.000 0.367 0.000 1.285 206 A HN 0.588 nan 8.150 nan 0.000 0.405 207 D N -0.076 120.439 120.400 0.192 0.000 2.172 207 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 207 D C 0.576 177.057 176.300 0.302 0.000 0.999 207 D CA 2.453 56.579 54.000 0.210 0.000 0.856 207 D CB 0.144 41.043 40.800 0.165 0.000 0.934 207 D HN 0.529 nan 8.370 nan 0.000 0.453 208 I N -2.206 118.537 120.570 0.288 0.000 3.066 208 I HA 0.313 4.483 4.170 -0.000 0.000 0.307 208 I C -1.744 174.624 176.117 0.418 0.000 1.366 208 I CA -0.974 60.477 61.300 0.252 0.000 0.972 208 I CB 1.571 39.666 38.000 0.159 0.000 1.307 208 I HN -0.205 nan 8.210 nan 0.000 0.470 209 W N 4.841 126.207 121.300 0.110 0.000 2.587 209 W HA 0.593 5.253 4.660 0.000 0.000 0.324 209 W C -0.948 175.631 176.519 0.099 0.000 1.040 209 W CA -1.011 56.394 57.345 0.099 0.000 1.222 209 W CB 1.692 31.216 29.460 0.107 0.000 1.381 209 W HN 0.013 nan 8.180 nan 0.000 0.483 210 V N 4.752 124.816 119.914 0.249 0.000 2.364 210 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 210 V C -0.197 175.966 176.094 0.114 0.000 1.036 210 V CA -0.919 61.480 62.300 0.165 0.000 0.880 210 V CB 0.882 32.767 31.823 0.104 0.000 0.991 210 V HN 0.227 nan 8.190 nan 0.000 0.460 211 V N 4.904 124.896 119.914 0.131 0.000 2.275 211 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 211 V C 0.865 176.964 176.094 0.010 0.000 1.028 211 V CA 0.168 62.496 62.300 0.047 0.000 0.810 211 V CB 0.771 32.615 31.823 0.034 0.000 1.043 211 V HN 1.005 nan 8.190 nan 0.000 0.453 212 S N 3.069 118.762 115.700 -0.012 0.000 2.566 212 S HA 0.291 4.761 4.470 -0.000 0.000 0.234 212 S C 1.310 175.883 174.600 -0.045 0.000 1.075 212 S CA 0.429 58.623 58.200 -0.011 0.000 0.926 212 S CB 0.011 63.222 63.200 0.019 0.000 0.811 212 S HN 1.002 nan 8.310 nan 0.000 0.518 213 A N 3.766 126.558 122.820 -0.046 0.000 2.608 213 A HA 0.019 4.339 4.320 -0.000 0.000 0.246 213 A C 0.887 178.435 177.584 -0.061 0.000 0.998 213 A CA 0.682 52.695 52.037 -0.039 0.000 0.796 213 A CB -0.163 18.807 19.000 -0.050 0.000 0.895 213 A HN 0.593 nan 8.150 nan 0.000 0.508 214 D N 1.103 121.491 120.400 -0.020 0.000 2.324 214 D HA 0.037 4.677 4.640 -0.000 0.000 0.235 214 D C 0.460 176.822 176.300 0.103 0.000 1.095 214 D CA 0.848 54.823 54.000 -0.040 0.000 0.871 214 D CB -0.191 40.600 40.800 -0.014 0.000 0.906 214 D HN 0.671 nan 8.370 nan 0.000 0.522 215 H N -0.680 118.355 119.070 -0.058 0.000 3.081 215 H HA 0.222 4.778 4.556 -0.000 0.000 0.322 215 H C -2.738 172.542 175.328 -0.080 0.000 1.266 215 H CA -1.118 54.909 56.048 -0.036 0.000 1.279 215 H CB 1.975 31.748 29.762 0.019 0.000 1.954 215 H HN -0.144 nan 8.280 nan 0.000 0.530 216 P HA 0.018 nan 4.420 nan 0.000 0.269 216 P C 1.090 178.000 177.300 -0.650 0.000 1.209 216 P CA -0.238 62.411 63.100 -0.751 0.000 0.776 216 P CB 0.190 31.580 31.700 -0.516 0.000 0.876 217 F N 1.697 121.207 119.950 -0.733 0.000 2.106 217 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 217 F C 1.061 176.629 175.800 -0.386 0.000 1.082 217 F CA 1.872 59.644 58.000 -0.380 0.000 1.244 217 F CB -1.424 37.442 39.000 -0.223 0.000 0.997 217 F HN 0.286 nan 8.300 nan 0.000 0.486 218 N N 1.313 119.154 118.700 -1.432 0.000 2.451 218 N HA 0.003 4.743 4.740 -0.000 0.000 0.264 218 N C 1.057 175.805 175.510 -1.270 0.000 1.167 218 N CA 0.021 52.298 53.050 -1.288 0.000 0.898 218 N CB -0.083 37.529 38.487 -1.459 0.000 1.176 218 N HN 0.480 nan 8.380 nan 0.000 0.507 219 L N 1.050 121.687 121.223 -0.976 0.000 2.042 219 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 219 L C 1.964 178.477 176.870 -0.595 0.000 1.076 219 L CA 1.540 55.912 54.840 -0.779 0.000 0.749 219 L CB -0.339 41.433 42.059 -0.479 0.000 0.893 219 L HN 0.241 nan 8.230 nan 0.000 0.432 220 I N -0.560 119.663 120.570 -0.578 0.000 2.151 220 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 220 I C 2.139 177.930 176.117 -0.545 0.000 1.080 220 I CA 1.578 62.510 61.300 -0.613 0.000 1.339 220 I CB -1.107 36.351 38.000 -0.902 0.000 1.039 220 I HN 0.297 nan 8.210 nan 0.000 0.409 221 N N 0.592 118.995 118.700 -0.496 0.000 2.061 221 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 221 N C 1.539 177.048 175.510 -0.001 0.000 1.030 221 N CA 1.582 54.495 53.050 -0.228 0.000 0.856 221 N CB -0.502 37.854 38.487 -0.219 0.000 1.023 221 N HN 0.496 nan 8.380 nan 0.000 0.424 222 W N 1.101 122.318 121.300 -0.139 0.000 2.388 222 W HA 0.090 4.750 4.660 -0.000 0.000 0.294 222 W C 2.224 178.656 176.519 -0.145 0.000 1.212 222 W CA -0.015 57.303 57.345 -0.045 0.000 1.271 222 W CB -1.303 28.090 29.460 -0.111 0.000 1.126 222 W HN -0.134 nan 8.180 nan 0.000 0.535 223 V N 0.801 120.682 119.914 -0.054 0.000 2.490 223 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 223 V C 2.183 178.087 176.094 -0.318 0.000 1.061 223 V CA 2.106 64.302 62.300 -0.173 0.000 1.064 223 V CB -0.981 30.644 31.823 -0.331 0.000 0.670 223 V HN 0.308 nan 8.190 nan 0.000 0.461 224 N N 0.674 119.193 118.700 -0.301 0.000 2.047 224 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 224 N C 2.136 177.589 175.510 -0.095 0.000 1.055 224 N CA 1.956 54.875 53.050 -0.219 0.000 0.847 224 N CB -0.177 38.273 38.487 -0.062 0.000 1.038 224 N HN 0.434 nan 8.380 nan 0.000 0.427 225 K N 1.044 121.475 120.400 0.052 0.000 2.066 225 K HA -0.285 4.035 4.320 -0.000 0.000 0.221 225 K C 1.922 178.607 176.600 0.142 0.000 1.056 225 K CA 2.229 58.604 56.287 0.146 0.000 0.950 225 K CB -1.987 30.709 32.500 0.326 0.000 0.726 225 K HN 0.555 nan 8.250 nan 0.000 0.456 226 Y N 0.074 120.404 120.300 0.050 0.000 2.145 226 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 226 Y C 2.689 178.510 175.900 -0.132 0.000 1.145 226 Y CA 1.714 59.790 58.100 -0.039 0.000 1.148 226 Y CB -0.524 37.802 38.460 -0.223 0.000 0.981 226 Y HN 0.413 nan 8.280 nan 0.000 0.507 227 C N -1.271 117.894 119.300 -0.225 0.000 2.467 227 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 227 C C 2.765 177.595 174.990 -0.267 0.000 1.347 227 C CA 0.701 59.515 59.018 -0.339 0.000 1.748 227 C CB -1.040 26.535 27.740 -0.276 0.000 1.977 227 C HN 0.489 nan 8.230 nan 0.000 0.501 228 V N 2.478 122.213 119.914 -0.299 0.000 2.252 228 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 228 V C 2.654 178.697 176.094 -0.086 0.000 1.056 228 V CA 2.587 64.781 62.300 -0.177 0.000 1.022 228 V CB -0.764 30.973 31.823 -0.143 0.000 0.641 228 V HN 0.661 nan 8.190 nan 0.000 0.445 229 R N 1.087 121.504 120.500 -0.139 0.000 2.193 229 R HA 0.162 4.502 4.340 -0.000 0.000 0.213 229 R C 1.819 177.991 176.300 -0.212 0.000 1.055 229 R CA 1.257 57.279 56.100 -0.129 0.000 0.995 229 R CB -0.390 29.860 30.300 -0.084 0.000 0.893 229 R HN 0.389 nan 8.270 nan 0.000 0.459 230 A N 1.023 123.610 122.820 -0.389 0.000 2.275 230 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 230 A C 0.161 177.619 177.584 -0.210 0.000 1.201 230 A CA -0.003 51.784 52.037 -0.416 0.000 0.843 230 A CB -0.471 18.006 19.000 -0.872 0.000 0.873 230 A HN 0.626 nan 8.150 nan 0.000 0.492 231 N N -0.860 117.767 118.700 -0.121 0.000 2.735 231 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 231 N C -0.266 175.232 175.510 -0.020 0.000 1.083 231 N CA 0.572 53.613 53.050 -0.015 0.000 0.703 231 N CB -0.520 37.960 38.487 -0.013 0.000 1.005 231 N HN 0.592 nan 8.380 nan 0.000 0.550 232 Q N 0.903 120.653 119.800 -0.083 0.000 2.340 232 Q HA 0.408 4.748 4.340 -0.000 0.000 0.259 232 Q C -2.645 173.341 176.000 -0.023 0.000 0.964 232 Q CA -1.926 53.768 55.803 -0.183 0.000 0.900 232 Q CB 1.260 29.671 28.738 -0.545 0.000 1.228 232 Q HN 0.038 nan 8.270 nan 0.000 0.449 233 P HA 0.176 nan 4.420 nan 0.000 0.275 233 P C -1.572 175.725 177.300 -0.005 0.000 1.227 233 P CA 0.013 63.099 63.100 -0.023 0.000 0.781 233 P CB 0.221 31.824 31.700 -0.161 0.000 0.906 234 Y N 1.344 121.614 120.300 -0.051 0.000 2.597 234 Y HA 0.780 5.330 4.550 -0.000 0.000 0.340 234 Y C -1.815 174.087 175.900 0.002 0.000 1.097 234 Y CA -1.663 56.440 58.100 0.005 0.000 1.037 234 Y CB 1.259 39.747 38.460 0.046 0.000 1.305 234 Y HN 0.283 nan 8.280 nan 0.000 0.463 235 I N 3.548 124.232 120.570 0.190 0.000 2.466 235 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 235 I C -1.361 174.914 176.117 0.263 0.000 1.026 235 I CA -0.622 60.745 61.300 0.111 0.000 1.078 235 I CB 1.333 39.359 38.000 0.044 0.000 1.249 235 I HN 0.944 nan 8.210 nan 0.000 0.429 236 N N 5.813 124.659 118.700 0.244 0.000 2.495 236 N HA 0.807 5.547 4.740 -0.000 0.000 0.280 236 N C -1.253 174.343 175.510 0.143 0.000 1.168 236 N CA -0.193 52.966 53.050 0.181 0.000 0.978 236 N CB 1.702 40.292 38.487 0.172 0.000 1.191 236 N HN 0.765 nan 8.380 nan 0.000 0.497 237 A N 0.624 123.501 122.820 0.095 0.000 2.583 237 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 237 A C -0.512 177.093 177.584 0.035 0.000 1.055 237 A CA -0.003 52.102 52.037 0.112 0.000 0.714 237 A CB 1.024 20.098 19.000 0.123 0.000 1.277 237 A HN 0.994 nan 8.150 nan 0.000 0.406 238 G N -0.193 108.629 108.800 0.036 0.000 2.392 238 G HA2 0.698 4.657 3.960 -0.000 0.000 0.260 238 G HA3 0.698 4.657 3.960 -0.000 0.000 0.260 238 G C -1.320 173.578 174.900 -0.003 0.000 1.226 238 G CA 0.492 45.540 45.100 -0.088 0.000 0.913 238 G HN 2.232 nan 8.290 nan 0.000 0.483 239 Y N -2.402 117.921 120.300 0.038 0.000 2.638 239 Y HA 0.758 5.308 4.550 -0.000 0.000 0.335 239 Y C -1.013 174.899 175.900 0.019 0.000 1.155 239 Y CA -1.540 56.573 58.100 0.021 0.000 1.046 239 Y CB 1.926 40.403 38.460 0.028 0.000 1.303 239 Y HN 0.525 nan 8.280 nan 0.000 0.460 240 V N 3.671 123.725 119.914 0.233 0.000 2.320 240 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 240 V C -0.203 176.007 176.094 0.193 0.000 1.021 240 V CA -0.576 61.832 62.300 0.179 0.000 0.813 240 V CB -0.188 31.644 31.823 0.015 0.000 1.054 240 V HN 0.953 nan 8.190 nan 0.000 0.444 241 N N 2.799 121.694 118.700 0.325 0.000 1.629 241 N HA -0.283 4.457 4.740 -0.000 0.000 0.153 241 N C 1.245 176.790 175.510 0.058 0.000 0.652 241 N CA 2.132 55.280 53.050 0.163 0.000 1.156 241 N CB -0.822 37.755 38.487 0.151 0.000 1.324 241 N HN 0.657 nan 8.380 nan 0.000 0.449 242 D N 1.066 121.477 120.400 0.018 0.000 2.221 242 D HA 0.043 4.683 4.640 -0.000 0.000 0.204 242 D C 0.422 176.698 176.300 -0.040 0.000 0.982 242 D CA 0.878 54.870 54.000 -0.013 0.000 0.857 242 D CB -0.042 40.727 40.800 -0.052 0.000 0.934 242 D HN 0.424 nan 8.370 nan 0.000 0.475 243 I N 0.504 121.010 120.570 -0.107 0.000 2.354 243 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 243 I C 0.081 176.176 176.117 -0.037 0.000 0.989 243 I CA -0.990 60.175 61.300 -0.225 0.000 1.188 243 I CB 1.917 39.562 38.000 -0.593 0.000 1.342 243 I HN -0.186 nan 8.210 nan 0.000 0.457 244 A N 6.422 129.255 122.820 0.021 0.000 2.354 244 A HA 0.700 5.020 4.320 -0.000 0.000 0.269 244 A C -0.418 177.234 177.584 0.113 0.000 1.109 244 A CA -0.287 51.814 52.037 0.107 0.000 0.800 244 A CB 0.711 19.777 19.000 0.111 0.000 1.045 244 A HN 0.492 nan 8.150 nan 0.000 0.489 245 V N 2.918 122.921 119.914 0.148 0.000 2.577 245 V HA 0.644 4.764 4.120 -0.000 0.000 0.303 245 V C -0.837 175.401 176.094 0.239 0.000 1.042 245 V CA -0.290 62.091 62.300 0.134 0.000 0.872 245 V CB 1.149 33.001 31.823 0.048 0.000 0.998 245 V HN 0.956 nan 8.190 nan 0.000 0.423 246 F N 2.091 122.066 119.950 0.042 0.000 2.629 246 F HA 1.001 5.528 4.527 0.000 0.000 0.316 246 F C 0.180 176.009 175.800 0.047 0.000 1.081 246 F CA -0.394 57.630 58.000 0.040 0.000 0.954 246 F CB 1.541 40.560 39.000 0.031 0.000 1.337 246 F HN 1.131 nan 8.300 nan 0.000 0.474 247 G N 1.340 110.125 108.800 -0.024 0.000 2.860 247 G HA2 0.016 3.976 3.960 -0.000 0.000 0.553 247 G HA3 0.016 3.976 3.960 -0.000 0.000 0.553 247 G C -3.228 171.672 174.900 -0.001 0.000 1.439 247 G CA -0.666 44.374 45.100 -0.099 0.000 0.879 247 G HN 0.725 nan 8.290 nan 0.000 0.545 248 P HA 0.444 nan 4.420 nan 0.000 0.274 248 P C -0.429 176.807 177.300 -0.106 0.000 1.237 248 P CA -0.534 62.539 63.100 -0.044 0.000 0.793 248 P CB 1.255 32.958 31.700 0.005 0.000 0.977 249 L N 3.619 124.745 121.223 -0.160 0.000 2.264 249 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 249 L C -1.178 175.488 176.870 -0.340 0.000 1.044 249 L CA -1.215 53.460 54.840 -0.275 0.000 0.807 249 L CB -0.486 41.439 42.059 -0.224 0.000 1.192 249 L HN 0.296 nan 8.230 nan 0.000 0.425 250 Y N 5.386 125.276 120.300 -0.683 0.000 2.350 250 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 250 Y C -0.872 174.790 175.900 -0.398 0.000 1.006 250 Y CA -0.433 57.334 58.100 -0.554 0.000 1.166 250 Y CB 1.153 39.138 38.460 -0.793 0.000 1.168 250 Y HN 0.397 nan 8.280 nan 0.000 0.502 251 V N 9.134 128.470 119.914 -0.962 0.000 2.444 251 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 251 V C -2.342 173.197 176.094 -0.924 0.000 1.022 251 V CA -2.348 59.514 62.300 -0.730 0.000 0.850 251 V CB 1.528 33.182 31.823 -0.282 0.000 0.992 251 V HN 0.737 nan 8.190 nan 0.000 0.426 252 P HA 0.211 nan 4.420 nan 0.000 0.263 252 P C 1.087 178.276 177.300 -0.185 0.000 1.195 252 P CA 1.624 64.536 63.100 -0.313 0.000 0.762 252 P CB 0.674 32.358 31.700 -0.027 0.000 0.799 253 G N 2.174 110.903 108.800 -0.118 0.000 2.900 253 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.223 253 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.223 253 G C 1.502 176.345 174.900 -0.095 0.000 1.293 253 G CA 0.748 45.805 45.100 -0.071 0.000 0.792 253 G HN 0.713 nan 8.290 nan 0.000 0.527 254 K N 0.399 120.717 120.400 -0.137 0.000 2.057 254 K HA 0.367 4.687 4.320 -0.000 0.000 0.207 254 K C 2.116 178.642 176.600 -0.123 0.000 1.049 254 K CA 3.015 59.232 56.287 -0.117 0.000 0.931 254 K CB -0.927 31.510 32.500 -0.107 0.000 0.714 254 K HN 1.996 nan 8.250 nan 0.000 0.440 255 T N -4.527 109.912 114.554 -0.190 0.000 2.807 255 T HA 0.595 4.945 4.350 -0.000 0.000 0.277 255 T C 0.795 175.456 174.700 -0.065 0.000 1.006 255 T CA -0.192 61.823 62.100 -0.143 0.000 1.006 255 T CB 1.426 70.178 68.868 -0.193 0.000 1.274 255 T HN 0.473 nan 8.240 nan 0.000 0.569 256 G N -0.769 108.024 108.800 -0.012 0.000 2.572 256 G HA2 0.486 4.446 3.960 -0.000 0.000 0.261 256 G HA3 0.486 4.446 3.960 -0.000 0.000 0.261 256 G C 0.448 175.461 174.900 0.188 0.000 1.197 256 G CA -0.213 44.922 45.100 0.058 0.000 0.870 256 G HN 1.295 nan 8.290 nan 0.000 0.548 257 C N 0.005 119.433 119.300 0.214 0.000 2.531 257 C HA 0.577 5.037 4.460 -0.000 0.000 0.369 257 C C 1.444 176.539 174.990 0.174 0.000 1.258 257 C CA -1.065 58.109 59.018 0.261 0.000 1.876 257 C CB 0.518 28.346 27.740 0.148 0.000 2.256 257 C HN 0.759 nan 8.230 nan 0.000 0.510 258 Y N 0.258 120.610 120.300 0.086 0.000 2.497 258 Y HA 0.024 4.574 4.550 0.000 0.000 0.292 258 Y C 2.325 178.244 175.900 0.032 0.000 1.137 258 Y CA 2.253 60.397 58.100 0.073 0.000 1.285 258 Y CB -0.120 38.400 38.460 0.100 0.000 0.991 258 Y HN 0.930 nan 8.280 nan 0.000 0.556 259 E N -1.080 119.166 120.200 0.077 0.000 2.102 259 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 259 E C 2.195 178.774 176.600 -0.035 0.000 0.971 259 E CA 1.188 57.598 56.400 0.017 0.000 0.821 259 E CB -0.571 29.166 29.700 0.061 0.000 0.777 259 E HN 0.426 nan 8.360 nan 0.000 0.460 260 C N 1.229 120.523 119.300 -0.010 0.000 2.383 260 C HA -0.211 4.249 4.460 -0.000 0.000 0.271 260 C C 2.097 177.064 174.990 -0.038 0.000 1.138 260 C CA 1.306 60.316 59.018 -0.013 0.000 1.836 260 C CB -0.785 26.956 27.740 0.002 0.000 2.155 260 C HN 0.522 nan 8.230 nan 0.000 0.460 261 Q N -0.169 119.585 119.800 -0.077 0.000 2.282 261 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 261 Q C 0.580 176.530 176.000 -0.084 0.000 0.878 261 Q CA 0.206 55.963 55.803 -0.076 0.000 0.944 261 Q CB 0.013 28.700 28.738 -0.086 0.000 1.100 261 Q HN 0.671 nan 8.270 nan 0.000 0.509 262 K N 0.380 120.724 120.400 -0.092 0.000 2.336 262 K HA 0.301 4.621 4.320 -0.000 0.000 0.262 262 K C -0.332 176.245 176.600 -0.039 0.000 0.992 262 K CA 0.105 56.347 56.287 -0.074 0.000 0.927 262 K CB 0.872 33.335 32.500 -0.062 0.000 0.956 262 K HN -0.179 nan 8.250 nan 0.000 0.495 263 V N 1.146 121.044 119.914 -0.027 0.000 3.078 263 V HA 0.184 4.304 4.120 -0.000 0.000 0.311 263 V C 1.074 177.165 176.094 -0.006 0.000 1.138 263 V CA -0.531 61.760 62.300 -0.016 0.000 1.007 263 V CB 1.676 33.488 31.823 -0.018 0.000 1.045 263 V HN 0.679 nan 8.190 nan 0.000 0.432 264 V N 2.185 122.098 119.914 -0.002 0.000 2.594 264 V HA 0.278 4.398 4.120 -0.000 0.000 0.253 264 V C 1.241 177.338 176.094 0.005 0.000 1.069 264 V CA 2.004 64.306 62.300 0.004 0.000 1.082 264 V CB -1.172 30.653 31.823 0.004 0.000 0.680 264 V HN 2.253 nan 8.190 nan 0.000 0.469 265 A N -1.034 121.788 122.820 0.002 0.000 2.429 265 A HA 0.057 4.377 4.320 -0.000 0.000 0.290 265 A C 1.092 178.679 177.584 0.004 0.000 1.439 265 A CA 1.669 53.708 52.037 0.003 0.000 0.731 265 A CB -2.465 16.539 19.000 0.006 0.000 1.138 265 A HN 1.943 nan 8.150 nan 0.000 0.384 266 D N -0.147 120.255 120.400 0.003 0.000 2.092 266 D HA 0.288 4.928 4.640 -0.000 0.000 0.193 266 D C 1.946 178.249 176.300 0.004 0.000 0.994 266 D CA 2.612 56.615 54.000 0.004 0.000 0.828 266 D CB -0.757 40.045 40.800 0.003 0.000 0.963 266 D HN 2.324 nan 8.370 nan 0.000 0.450 267 L N 0.472 121.697 121.223 0.002 0.000 2.450 267 L HA 0.539 4.879 4.340 -0.000 0.000 0.256 267 L C 1.944 178.814 176.870 0.001 0.000 1.374 267 L CA 0.741 55.581 54.840 0.001 0.000 1.210 267 L CB -2.689 39.369 42.059 -0.001 0.000 1.394 267 L HN 0.731 nan 8.230 nan 0.000 0.438 268 Y N 0.567 120.869 120.300 0.003 0.000 2.014 268 Y HA 0.140 4.690 4.550 -0.000 0.000 0.270 268 Y C 2.064 177.964 175.900 0.000 0.000 1.145 268 Y CA 2.540 60.643 58.100 0.005 0.000 1.106 268 Y CB -0.701 37.764 38.460 0.009 0.000 0.968 268 Y HN 0.721 nan 8.280 nan 0.000 0.484 269 G N -2.464 106.337 108.800 0.001 0.000 2.474 269 G HA2 0.417 4.377 3.960 -0.000 0.000 0.205 269 G HA3 0.417 4.377 3.960 -0.000 0.000 0.205 269 G C 0.141 175.040 174.900 -0.001 0.000 1.934 269 G CA 0.797 45.896 45.100 -0.002 0.000 0.713 269 G HN 1.027 nan 8.290 nan 0.000 0.773 270 S N -1.396 114.307 115.700 0.005 0.000 2.607 270 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 270 S C 0.264 174.870 174.600 0.011 0.000 1.148 270 S CA -0.332 57.872 58.200 0.007 0.000 0.833 270 S CB 1.774 64.979 63.200 0.008 0.000 1.130 270 S HN 0.264 nan 8.310 nan 0.000 0.470 271 E N 1.935 122.141 120.200 0.010 0.000 1.999 271 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 271 E C -0.120 176.488 176.600 0.014 0.000 0.995 271 E CA 1.020 57.426 56.400 0.010 0.000 0.825 271 E CB -0.314 29.391 29.700 0.009 0.000 0.777 271 E HN 0.576 nan 8.360 nan 0.000 0.459 272 K N 2.425 122.835 120.400 0.016 0.000 2.336 272 K HA 0.013 4.333 4.320 -0.000 0.000 0.290 272 K C 0.873 177.491 176.600 0.029 0.000 1.067 272 K CA -0.035 56.263 56.287 0.019 0.000 0.962 272 K CB 0.880 33.391 32.500 0.019 0.000 1.008 272 K HN 0.034 nan 8.250 nan 0.000 0.467 273 E N 4.529 124.744 120.200 0.025 0.000 2.147 273 E HA -0.325 4.025 4.350 -0.000 0.000 0.199 273 E C 1.332 177.967 176.600 0.058 0.000 1.005 273 E CA 2.500 58.918 56.400 0.030 0.000 0.810 273 E CB -0.126 29.579 29.700 0.008 0.000 0.736 273 E HN 0.771 nan 8.360 nan 0.000 0.460 274 N N 0.265 118.997 118.700 0.053 0.000 2.104 274 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 274 N C 2.188 177.799 175.510 0.169 0.000 1.024 274 N CA 1.952 55.058 53.050 0.093 0.000 0.853 274 N CB -0.724 37.796 38.487 0.055 0.000 1.008 274 N HN 0.510 nan 8.380 nan 0.000 0.424 275 I N -1.829 118.798 120.570 0.094 0.000 2.716 275 I HA 0.071 4.241 4.170 -0.000 0.000 0.259 275 I C 1.762 177.910 176.117 0.053 0.000 1.172 275 I CA 1.135 62.473 61.300 0.063 0.000 1.478 275 I CB -0.331 37.686 38.000 0.029 0.000 1.104 275 I HN 0.021 nan 8.210 nan 0.000 0.439 276 D N 1.357 121.798 120.400 0.069 0.000 2.123 276 D HA -0.349 4.291 4.640 -0.000 0.000 0.196 276 D C 2.195 178.538 176.300 0.072 0.000 0.992 276 D CA 2.037 56.070 54.000 0.055 0.000 0.833 276 D CB -0.198 40.633 40.800 0.052 0.000 0.954 276 D HN 0.792 nan 8.370 nan 0.000 0.455 277 H N -1.168 117.900 119.070 -0.003 0.000 2.529 277 H HA 0.187 4.743 4.556 -0.000 0.000 0.277 277 H C 1.797 177.124 175.328 -0.002 0.000 0.999 277 H CA 0.715 56.762 56.048 -0.003 0.000 1.256 277 H CB 0.179 29.940 29.762 -0.000 0.000 1.402 277 H HN 0.004 nan 8.280 nan 0.000 0.566 278 K N 0.727 120.909 120.400 -0.364 0.000 2.116 278 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 278 K C 2.239 178.742 176.600 -0.161 0.000 1.052 278 K CA 1.269 57.356 56.287 -0.334 0.000 0.952 278 K CB -0.003 32.388 32.500 -0.183 0.000 0.729 278 K HN 0.506 nan 8.250 nan 0.000 0.446 279 I N -0.358 120.158 120.570 -0.089 0.000 2.179 279 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 279 I C 1.655 177.734 176.117 -0.063 0.000 1.088 279 I CA 1.546 62.810 61.300 -0.060 0.000 1.357 279 I CB -0.252 37.726 38.000 -0.038 0.000 1.051 279 I HN -0.067 nan 8.210 nan 0.000 0.409 280 K N 0.682 121.047 120.400 -0.058 0.000 2.113 280 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 280 K C 2.195 178.763 176.600 -0.052 0.000 1.047 280 K CA 1.956 58.216 56.287 -0.045 0.000 0.928 280 K CB -0.440 32.051 32.500 -0.015 0.000 0.716 280 K HN 0.349 nan 8.250 nan 0.000 0.446 281 L N 1.262 122.430 121.223 -0.091 0.000 2.027 281 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 281 L C 2.074 178.917 176.870 -0.046 0.000 1.074 281 L CA 1.314 56.106 54.840 -0.079 0.000 0.745 281 L CB -0.128 41.845 42.059 -0.144 0.000 0.898 281 L HN 0.124 nan 8.230 nan 0.000 0.433 282 I N -0.022 120.518 120.570 -0.051 0.000 2.163 282 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 282 I C 1.841 177.969 176.117 0.019 0.000 1.085 282 I CA 1.281 62.572 61.300 -0.015 0.000 1.347 282 I CB -0.515 37.473 38.000 -0.019 0.000 1.044 282 I HN 0.387 nan 8.210 nan 0.000 0.408 283 N N 0.473 119.171 118.700 -0.004 0.000 2.381 283 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 283 N C 1.949 177.486 175.510 0.045 0.000 1.025 283 N CA 1.515 54.567 53.050 0.003 0.000 0.888 283 N CB -0.308 38.139 38.487 -0.067 0.000 0.965 283 N HN 0.420 nan 8.380 nan 0.000 0.438 284 S N 0.241 115.954 115.700 0.023 0.000 2.461 284 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 284 S C 1.641 176.272 174.600 0.051 0.000 1.005 284 S CA 0.297 58.513 58.200 0.027 0.000 0.942 284 S CB 0.019 63.223 63.200 0.006 0.000 0.776 284 S HN 0.197 nan 8.310 nan 0.000 0.514 285 R N -0.264 120.273 120.500 0.062 0.000 2.317 285 R HA 0.330 4.670 4.340 -0.000 0.000 0.208 285 R C -0.209 176.135 176.300 0.073 0.000 0.914 285 R CA -0.354 55.775 56.100 0.048 0.000 1.060 285 R CB -0.119 30.197 30.300 0.027 0.000 1.015 285 R HN 0.461 nan 8.270 nan 0.000 0.498 286 F N 2.353 122.288 119.950 -0.024 0.000 2.578 286 F HA 0.046 4.573 4.527 0.000 0.000 0.376 286 F C 0.015 175.808 175.800 -0.012 0.000 1.085 286 F CA 0.411 58.401 58.000 -0.016 0.000 1.260 286 F CB 0.363 39.355 39.000 -0.014 0.000 1.095 286 F HN -0.311 nan 8.300 nan 0.000 0.573 287 K N 7.705 127.555 120.400 -0.918 0.000 2.471 287 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 287 K C -2.610 173.355 176.600 -1.059 0.000 0.938 287 K CA -2.044 53.779 56.287 -0.773 0.000 0.796 287 K CB 1.661 33.952 32.500 -0.349 0.000 1.161 287 K HN 0.343 nan 8.250 nan 0.000 0.425 288 P HA 0.118 nan 4.420 nan 0.000 0.276 288 P C -1.123 176.049 177.300 -0.214 0.000 1.230 288 P CA -0.464 62.390 63.100 -0.410 0.000 0.776 288 P CB 1.304 33.037 31.700 0.057 0.000 0.888 289 A N 3.176 125.925 122.820 -0.117 0.000 2.807 289 A HA 0.438 4.758 4.320 -0.000 0.000 0.307 289 A C 0.880 178.425 177.584 -0.066 0.000 1.532 289 A CA -0.245 51.745 52.037 -0.079 0.000 1.215 289 A CB -0.966 18.009 19.000 -0.043 0.000 1.127 289 A HN 0.609 nan 8.150 nan 0.000 0.543 290 T N -1.500 112.982 114.554 -0.120 0.000 2.927 290 T HA 0.705 5.055 4.350 -0.000 0.000 0.281 290 T C -0.671 174.035 174.700 0.010 0.000 0.998 290 T CA -0.598 61.396 62.100 -0.176 0.000 1.019 290 T CB 1.214 69.815 68.868 -0.445 0.000 1.061 290 T HN 0.535 nan 8.240 nan 0.000 0.518 291 F N 0.708 120.546 119.950 -0.186 0.000 2.612 291 F HA 0.649 5.176 4.527 -0.000 0.000 0.332 291 F C 0.868 176.609 175.800 -0.097 0.000 1.167 291 F CA -1.599 56.336 58.000 -0.108 0.000 0.970 291 F CB 0.818 39.777 39.000 -0.070 0.000 1.234 291 F HN 0.869 nan 8.300 nan 0.000 0.453 292 A N 6.600 129.236 122.820 -0.307 0.000 1.896 292 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 292 A C -0.821 176.544 177.584 -0.365 0.000 1.206 292 A CA 2.363 54.219 52.037 -0.303 0.000 0.647 292 A CB -1.942 16.918 19.000 -0.234 0.000 0.828 292 A HN 0.651 nan 8.150 nan 0.000 0.455 293 P HA -0.074 nan 4.420 nan 0.000 0.221 293 P C 1.519 178.674 177.300 -0.242 0.000 1.145 293 P CA 0.942 63.791 63.100 -0.418 0.000 0.795 293 P CB -0.069 31.301 31.700 -0.550 0.000 0.775 294 V N -0.299 119.488 119.914 -0.211 0.000 2.323 294 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 294 V C 2.102 178.174 176.094 -0.038 0.000 1.041 294 V CA 1.936 64.207 62.300 -0.048 0.000 1.025 294 V CB -1.195 30.651 31.823 0.038 0.000 0.656 294 V HN 0.065 nan 8.190 nan 0.000 0.451 295 N N 0.863 119.530 118.700 -0.055 0.000 2.069 295 N HA -0.225 4.515 4.740 -0.000 0.000 0.196 295 N C 1.589 177.053 175.510 -0.076 0.000 1.024 295 N CA 2.220 55.263 53.050 -0.013 0.000 0.869 295 N CB -0.479 38.001 38.487 -0.011 0.000 1.035 295 N HN 0.582 nan 8.380 nan 0.000 0.434 296 N N -0.476 118.145 118.700 -0.131 0.000 2.171 296 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 296 N C 1.635 176.978 175.510 -0.279 0.000 1.021 296 N CA 0.993 53.873 53.050 -0.282 0.000 0.854 296 N CB 0.010 38.396 38.487 -0.169 0.000 0.994 296 N HN 0.033 nan 8.380 nan 0.000 0.426 297 V N 2.070 121.892 119.914 -0.154 0.000 2.255 297 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 297 V C 2.566 178.569 176.094 -0.153 0.000 1.051 297 V CA 2.032 64.259 62.300 -0.121 0.000 1.018 297 V CB -0.963 30.838 31.823 -0.037 0.000 0.641 297 V HN 0.291 nan 8.190 nan 0.000 0.445 298 A N 0.148 122.918 122.820 -0.084 0.000 1.873 298 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 298 A C 2.457 179.946 177.584 -0.159 0.000 1.193 298 A CA 2.666 54.667 52.037 -0.060 0.000 0.629 298 A CB -1.104 17.935 19.000 0.065 0.000 0.826 298 A HN 0.629 nan 8.150 nan 0.000 0.447 299 A N -0.414 122.312 122.820 -0.158 0.000 1.908 299 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 299 A C 2.514 179.961 177.584 -0.229 0.000 1.181 299 A CA 2.477 54.412 52.037 -0.171 0.000 0.627 299 A CB -1.044 17.827 19.000 -0.215 0.000 0.818 299 A HN 1.160 nan 8.150 nan 0.000 0.445 300 A N -0.555 122.080 122.820 -0.307 0.000 1.898 300 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 300 A C 2.173 179.598 177.584 -0.265 0.000 1.181 300 A CA 1.412 53.294 52.037 -0.258 0.000 0.620 300 A CB -0.538 18.316 19.000 -0.245 0.000 0.819 300 A HN 0.459 nan 8.150 nan 0.000 0.442 301 L N -0.922 120.050 121.223 -0.419 0.000 2.093 301 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 301 L C 2.814 179.292 176.870 -0.654 0.000 1.085 301 L CA 1.219 55.664 54.840 -0.658 0.000 0.755 301 L CB -0.640 40.702 42.059 -1.196 0.000 0.904 301 L HN 0.667 nan 8.230 nan 0.000 0.435 302 C N 0.270 119.243 119.300 -0.546 0.000 2.413 302 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 302 C C 3.099 178.052 174.990 -0.061 0.000 1.248 302 C CA 0.907 59.829 59.018 -0.160 0.000 1.742 302 C CB -0.747 26.982 27.740 -0.019 0.000 2.017 302 C HN 0.553 nan 8.230 nan 0.000 0.481 303 A N 0.214 122.987 122.820 -0.078 0.000 1.972 303 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 303 A C 2.464 180.050 177.584 0.003 0.000 1.169 303 A CA 2.067 54.097 52.037 -0.012 0.000 0.635 303 A CB -0.982 18.013 19.000 -0.009 0.000 0.810 303 A HN 0.891 nan 8.150 nan 0.000 0.446 304 A N 0.075 122.869 122.820 -0.043 0.000 1.873 304 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 304 A C 1.782 179.379 177.584 0.022 0.000 1.186 304 A CA 1.804 53.836 52.037 -0.009 0.000 0.616 304 A CB -0.560 18.408 19.000 -0.052 0.000 0.823 304 A HN 0.411 nan 8.150 nan 0.000 0.442 305 D N -0.254 120.161 120.400 0.024 0.000 2.149 305 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 305 D C 2.043 178.399 176.300 0.094 0.000 0.990 305 D CA 1.328 55.371 54.000 0.071 0.000 0.839 305 D CB -0.344 40.541 40.800 0.141 0.000 0.948 305 D HN 0.200 nan 8.370 nan 0.000 0.460 306 V N 0.912 120.884 119.914 0.096 0.000 2.295 306 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 306 V C 2.466 178.657 176.094 0.161 0.000 1.049 306 V CA 1.202 63.588 62.300 0.143 0.000 1.024 306 V CB -0.379 31.515 31.823 0.118 0.000 0.648 306 V HN 0.193 nan 8.190 nan 0.000 0.447 307 I N -0.516 120.129 120.570 0.123 0.000 2.286 307 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 307 I C 2.502 178.691 176.117 0.121 0.000 1.115 307 I CA 1.640 63.027 61.300 0.144 0.000 1.392 307 I CB -0.377 37.745 38.000 0.204 0.000 1.065 307 I HN 0.239 nan 8.210 nan 0.000 0.418 308 K N 0.137 120.541 120.400 0.007 0.000 2.025 308 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 308 K C 2.058 178.572 176.600 -0.144 0.000 1.049 308 K CA 1.408 57.529 56.287 -0.276 0.000 0.933 308 K CB -0.298 31.983 32.500 -0.365 0.000 0.714 308 K HN 0.101 nan 8.250 nan 0.000 0.438 309 F N 1.748 121.621 119.950 -0.129 0.000 2.065 309 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 309 F C 1.800 177.555 175.800 -0.076 0.000 1.112 309 F CA 1.575 59.518 58.000 -0.096 0.000 1.212 309 F CB -0.218 38.748 39.000 -0.057 0.000 0.975 309 F HN -0.089 nan 8.300 nan 0.000 0.476 310 I N -0.131 120.383 120.570 -0.093 0.000 2.394 310 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 310 I C 2.595 178.590 176.117 -0.205 0.000 1.136 310 I CA 1.308 62.489 61.300 -0.198 0.000 1.425 310 I CB -1.064 36.926 38.000 -0.017 0.000 1.079 310 I HN 0.321 nan 8.210 nan 0.000 0.425 311 G N -0.318 108.409 108.800 -0.121 0.000 2.551 311 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 311 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 311 G C 0.879 175.715 174.900 -0.107 0.000 1.137 311 G CA 0.023 45.066 45.100 -0.094 0.000 0.798 311 G HN 0.207 nan 8.290 nan 0.000 0.536 312 K N -1.213 119.082 120.400 -0.176 0.000 3.160 312 K HA -0.250 4.070 4.320 -0.000 0.000 0.280 312 K C 0.734 177.257 176.600 -0.130 0.000 1.154 312 K CA 1.421 57.588 56.287 -0.199 0.000 0.822 312 K CB -2.510 29.868 32.500 -0.204 0.000 1.239 312 K HN 0.814 nan 8.250 nan 0.000 0.489 313 Y N -1.430 118.738 120.300 -0.220 0.000 2.524 313 Y HA 0.306 4.856 4.550 0.000 0.000 0.270 313 Y C 0.868 176.662 175.900 -0.177 0.000 1.094 313 Y CA 0.304 58.272 58.100 -0.219 0.000 1.276 313 Y CB 0.505 38.804 38.460 -0.268 0.000 1.130 313 Y HN 0.123 nan 8.280 nan 0.000 0.536 314 S N -0.516 114.802 115.700 -0.635 0.000 2.625 314 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 314 S C -1.238 173.176 174.600 -0.309 0.000 1.161 314 S CA -1.065 56.914 58.200 -0.369 0.000 0.820 314 S CB 1.650 64.640 63.200 -0.350 0.000 1.137 314 S HN 0.277 nan 8.310 nan 0.000 0.470 315 E N 1.815 121.927 120.200 -0.148 0.000 2.376 315 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 315 E C -2.292 174.260 176.600 -0.080 0.000 1.009 315 E CA -1.526 54.821 56.400 -0.087 0.000 0.902 315 E CB 0.262 29.943 29.700 -0.032 0.000 0.972 315 E HN 0.367 nan 8.360 nan 0.000 0.439 316 P HA -0.037 nan 4.420 nan 0.000 0.268 316 P C 0.480 177.799 177.300 0.032 0.000 1.205 316 P CA 0.164 63.269 63.100 0.008 0.000 0.771 316 P CB 0.554 32.278 31.700 0.041 0.000 0.858 317 L N 0.794 122.069 121.223 0.086 0.000 2.201 317 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 317 L C 2.159 179.045 176.870 0.028 0.000 1.105 317 L CA 1.288 56.183 54.840 0.092 0.000 0.775 317 L CB -0.784 41.392 42.059 0.196 0.000 0.913 317 L HN 0.391 nan 8.230 nan 0.000 0.440 318 S N -0.056 115.667 115.700 0.039 0.000 2.402 318 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 318 S C 1.038 175.588 174.600 -0.084 0.000 1.021 318 S CA 0.143 58.299 58.200 -0.072 0.000 0.974 318 S CB -0.292 62.907 63.200 -0.002 0.000 0.800 318 S HN 0.200 nan 8.310 nan 0.000 0.484 319 L N 3.171 124.358 121.223 -0.059 0.000 2.737 319 L HA -0.090 4.250 4.340 -0.000 0.000 0.279 319 L C 0.445 177.276 176.870 -0.065 0.000 1.200 319 L CA 0.002 54.799 54.840 -0.071 0.000 0.952 319 L CB -0.389 41.639 42.059 -0.050 0.000 1.240 319 L HN 0.390 nan 8.230 nan 0.000 0.486 320 N N 1.640 120.298 118.700 -0.069 0.000 2.800 320 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 320 N C -0.383 175.094 175.510 -0.054 0.000 1.078 320 N CA 1.192 54.210 53.050 -0.052 0.000 0.804 320 N CB -0.746 37.716 38.487 -0.042 0.000 1.135 320 N HN 0.632 nan 8.380 nan 0.000 0.565 321 K N 0.096 120.451 120.400 -0.074 0.000 2.501 321 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 321 K C -0.419 176.104 176.600 -0.129 0.000 0.934 321 K CA -0.521 55.713 56.287 -0.089 0.000 0.797 321 K CB 2.621 35.064 32.500 -0.094 0.000 1.270 321 K HN 0.025 nan 8.250 nan 0.000 0.431 322 R N 3.719 124.154 120.500 -0.108 0.000 2.255 322 R HA 0.461 4.800 4.340 -0.000 0.000 0.326 322 R C -0.954 175.260 176.300 -0.145 0.000 0.986 322 R CA -0.470 55.552 56.100 -0.130 0.000 0.847 322 R CB 0.567 30.834 30.300 -0.055 0.000 1.111 322 R HN 0.565 nan 8.270 nan 0.000 0.452 323 I N 2.702 123.099 120.570 -0.290 0.000 2.404 323 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 323 I C 0.468 176.571 176.117 -0.024 0.000 0.992 323 I CA -0.695 60.479 61.300 -0.210 0.000 1.149 323 I CB 2.209 39.907 38.000 -0.504 0.000 1.315 323 I HN 0.661 nan 8.210 nan 0.000 0.446 324 G N 6.494 115.384 108.800 0.149 0.000 2.478 324 G HA2 0.713 4.673 3.960 -0.000 0.000 0.317 324 G HA3 0.713 4.673 3.960 -0.000 0.000 0.317 324 G C -0.998 174.115 174.900 0.356 0.000 1.259 324 G CA -0.374 44.831 45.100 0.175 0.000 0.933 324 G HN 0.381 nan 8.290 nan 0.000 0.478 325 I N 2.371 123.106 120.570 0.274 0.000 2.330 325 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 325 I C 0.337 176.640 176.117 0.311 0.000 1.001 325 I CA -0.806 60.705 61.300 0.352 0.000 1.193 325 I CB 0.879 39.031 38.000 0.255 0.000 1.345 325 I HN 0.428 nan 8.210 nan 0.000 0.461 326 W N 3.928 125.297 121.300 0.115 0.000 2.093 326 W HA 0.147 4.807 4.660 -0.000 0.000 0.352 326 W C 1.235 177.818 176.519 0.107 0.000 1.294 326 W CA 0.128 57.536 57.345 0.105 0.000 1.290 326 W CB 1.233 30.746 29.460 0.089 0.000 1.149 326 W HN 0.658 nan 8.180 nan 0.000 0.606 327 S N -1.323 114.549 115.700 0.287 0.000 2.619 327 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 327 S C 0.787 175.500 174.600 0.189 0.000 1.068 327 S CA 0.389 58.728 58.200 0.233 0.000 0.926 327 S CB -0.161 63.190 63.200 0.251 0.000 0.864 327 S HN 0.584 nan 8.310 nan 0.000 0.493 328 D N 1.186 121.695 120.400 0.181 0.000 2.328 328 D HA 0.187 4.826 4.640 -0.000 0.000 0.221 328 D C 0.287 176.671 176.300 0.140 0.000 1.072 328 D CA 0.086 54.157 54.000 0.118 0.000 0.850 328 D CB 0.138 40.985 40.800 0.078 0.000 0.922 328 D HN 0.658 nan 8.370 nan 0.000 0.516 329 E N -0.223 120.091 120.200 0.189 0.000 2.388 329 E HA 0.288 4.638 4.350 -0.000 0.000 0.280 329 E C -1.561 175.121 176.600 0.136 0.000 1.019 329 E CA -0.836 55.638 56.400 0.122 0.000 0.806 329 E CB 2.223 31.971 29.700 0.081 0.000 1.246 329 E HN 0.112 nan 8.360 nan 0.000 0.443 330 I N 3.289 123.898 120.570 0.065 0.000 2.315 330 I HA 0.515 4.684 4.170 -0.000 0.000 0.291 330 I C -1.298 174.828 176.117 0.014 0.000 1.006 330 I CA -0.007 61.336 61.300 0.072 0.000 1.265 330 I CB 0.167 38.200 38.000 0.055 0.000 1.387 330 I HN 0.507 nan 8.210 nan 0.000 0.475 331 K N 7.276 127.709 120.400 0.055 0.000 2.609 331 K HA 0.377 4.697 4.320 -0.000 0.000 0.261 331 K C -2.297 174.383 176.600 0.133 0.000 0.945 331 K CA -0.627 55.627 56.287 -0.054 0.000 0.898 331 K CB 1.493 33.769 32.500 -0.375 0.000 1.349 331 K HN 0.739 nan 8.250 nan 0.000 0.420 332 I N 3.573 124.195 120.570 0.086 0.000 2.478 332 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 332 I C -1.504 174.710 176.117 0.161 0.000 1.042 332 I CA -0.577 60.857 61.300 0.222 0.000 1.067 332 I CB 1.345 39.459 38.000 0.189 0.000 1.233 332 I HN 0.816 nan 8.210 nan 0.000 0.431 333 H N 4.574 123.782 119.070 0.231 0.000 2.492 333 H HA 0.543 5.099 4.556 -0.000 0.000 0.345 333 H C -1.019 174.388 175.328 0.131 0.000 1.136 333 H CA -0.343 55.799 56.048 0.156 0.000 1.202 333 H CB 1.736 31.656 29.762 0.264 0.000 1.524 333 H HN 0.496 nan 8.280 nan 0.000 0.506 334 S N 2.901 118.785 115.700 0.308 0.000 2.503 334 S HA 0.272 4.742 4.470 -0.000 0.000 0.301 334 S C -1.129 173.585 174.600 0.191 0.000 1.087 334 S CA -0.682 57.618 58.200 0.167 0.000 1.042 334 S CB 1.378 64.622 63.200 0.073 0.000 1.043 334 S HN 0.729 nan 8.310 nan 0.000 0.489 335 Q N 2.599 122.440 119.800 0.068 0.000 2.353 335 Q HA 0.390 4.730 4.340 -0.000 0.000 0.268 335 Q C -0.894 175.097 176.000 -0.014 0.000 1.045 335 Q CA -0.822 54.996 55.803 0.026 0.000 0.811 335 Q CB 1.106 29.830 28.738 -0.023 0.000 1.305 335 Q HN 0.695 nan 8.270 nan 0.000 0.447 336 N N 3.433 122.125 118.700 -0.013 0.000 2.454 336 N HA 0.026 4.766 4.740 -0.000 0.000 0.260 336 N C -0.553 174.925 175.510 -0.053 0.000 1.218 336 N CA 0.801 53.835 53.050 -0.027 0.000 0.904 336 N CB 0.487 38.964 38.487 -0.018 0.000 1.065 336 N HN 0.616 nan 8.380 nan 0.000 0.462 337 M N 1.972 121.541 119.600 -0.052 0.000 3.262 337 M HA 0.257 4.737 4.480 -0.000 0.000 0.450 337 M C 0.517 176.796 176.300 -0.034 0.000 1.524 337 M CA -0.525 54.739 55.300 -0.061 0.000 0.770 337 M CB 0.163 32.723 32.600 -0.067 0.000 1.459 337 M HN 0.465 nan 8.290 nan 0.000 0.517 338 G N 1.019 109.801 108.800 -0.029 0.000 2.616 338 G HA2 0.414 4.374 3.960 -0.000 0.000 0.268 338 G HA3 0.414 4.374 3.960 -0.000 0.000 0.268 338 G C -0.099 174.795 174.900 -0.010 0.000 1.213 338 G CA -0.441 44.646 45.100 -0.021 0.000 0.926 338 G HN 0.442 nan 8.290 nan 0.000 0.523 339 R N -0.555 119.942 120.500 -0.005 0.000 2.585 339 R HA 0.222 4.562 4.340 -0.000 0.000 0.275 339 R C 0.048 176.349 176.300 0.002 0.000 1.018 339 R CA 0.299 56.403 56.100 0.007 0.000 1.072 339 R CB 0.259 30.561 30.300 0.005 0.000 0.953 339 R HN 0.372 nan 8.270 nan 0.000 0.419 340 S N 3.944 119.648 115.700 0.007 0.000 2.454 340 S HA 0.374 4.844 4.470 -0.000 0.000 0.306 340 S C -1.580 173.024 174.600 0.007 0.000 1.100 340 S CA -1.822 56.380 58.200 0.003 0.000 1.087 340 S CB 1.522 64.722 63.200 -0.001 0.000 1.019 340 S HN 0.592 nan 8.310 nan 0.000 0.480 341 P HA 0.001 nan 4.420 nan 0.000 0.221 341 P C 0.819 178.122 177.300 0.006 0.000 1.150 341 P CA 0.631 63.734 63.100 0.004 0.000 0.800 341 P CB 0.205 31.905 31.700 0.000 0.000 0.787 342 V N 0.279 120.197 119.914 0.006 0.000 3.170 342 V HA 0.153 4.273 4.120 -0.000 0.000 0.354 342 V C 0.315 176.414 176.094 0.009 0.000 1.350 342 V CA -0.521 61.783 62.300 0.007 0.000 1.244 342 V CB -1.038 30.788 31.823 0.005 0.000 1.222 342 V HN 0.152 nan 8.190 nan 0.000 0.478 343 C N -0.486 118.821 119.300 0.012 0.000 2.347 343 C HA 0.400 4.860 4.460 -0.000 0.000 0.353 343 C C 2.209 177.210 174.990 0.019 0.000 1.273 343 C CA 0.265 59.292 59.018 0.015 0.000 1.861 343 C CB 0.785 28.538 27.740 0.020 0.000 2.420 343 C HN 0.593 nan 8.230 nan 0.000 0.542 344 S N 3.201 118.911 115.700 0.018 0.000 2.383 344 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 344 S C 1.677 176.289 174.600 0.020 0.000 1.030 344 S CA 1.917 60.128 58.200 0.018 0.000 1.002 344 S CB -0.052 63.159 63.200 0.018 0.000 0.829 344 S HN 0.831 nan 8.310 nan 0.000 0.467 345 V N 0.604 120.533 119.914 0.026 0.000 2.379 345 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 345 V C 2.164 178.274 176.094 0.025 0.000 1.035 345 V CA 1.580 63.895 62.300 0.025 0.000 1.035 345 V CB -0.305 31.537 31.823 0.032 0.000 0.673 345 V HN 0.812 nan 8.190 nan 0.000 0.457 346 C N -0.860 118.463 119.300 0.038 0.000 3.336 346 C HA 0.655 5.115 4.460 -0.000 0.000 0.291 346 C C 1.404 176.420 174.990 0.043 0.000 1.363 346 C CA -0.549 58.501 59.018 0.053 0.000 1.737 346 C CB -1.331 26.470 27.740 0.102 0.000 2.274 346 C HN 0.356 nan 8.230 nan 0.000 0.663 347 G N 1.215 110.033 108.800 0.031 0.000 2.553 347 G HA2 0.316 4.276 3.960 -0.000 0.000 0.278 347 G HA3 0.316 4.276 3.960 -0.000 0.000 0.278 347 G C -0.046 174.865 174.900 0.017 0.000 1.349 347 G CA -0.334 44.779 45.100 0.022 0.000 1.037 347 G HN 0.464 nan 8.290 nan 0.000 0.508 348 N N -0.818 117.889 118.700 0.012 0.000 2.294 348 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 348 N C 1.874 177.391 175.510 0.012 0.000 1.300 348 N CA 0.344 53.400 53.050 0.010 0.000 0.925 348 N CB 0.474 38.964 38.487 0.004 0.000 1.188 348 N HN 0.550 nan 8.380 nan 0.000 0.512 349 R N 0.424 120.931 120.500 0.013 0.000 2.051 349 R HA 0.117 4.457 4.340 -0.000 0.000 0.225 349 R C 0.789 177.101 176.300 0.020 0.000 1.155 349 R CA 1.427 57.537 56.100 0.017 0.000 0.945 349 R CB -0.450 29.862 30.300 0.020 0.000 0.840 349 R HN 0.658 nan 8.270 nan 0.000 0.432 350 M N -0.431 119.179 119.600 0.017 0.000 2.431 350 M HA 0.531 5.011 4.480 -0.000 0.000 0.213 350 M C -2.354 173.941 176.300 -0.008 0.000 0.955 350 M CA -0.165 55.143 55.300 0.014 0.000 0.844 350 M CB 1.613 34.218 32.600 0.008 0.000 2.440 350 M HN 0.219 nan 8.290 nan 0.000 0.434 351 L N 2.742 123.956 121.223 -0.014 0.000 2.393 351 L HA 0.681 5.021 4.340 -0.000 0.000 0.260 351 L C -0.583 176.165 176.870 -0.204 0.000 1.002 351 L CA -0.799 53.962 54.840 -0.131 0.000 0.818 351 L CB 2.725 44.687 42.059 -0.161 0.000 1.369 351 L HN 0.602 nan 8.230 nan 0.000 0.412 352 E N 1.176 121.180 120.200 -0.326 0.000 2.187 352 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 352 E C -0.706 175.642 176.600 -0.420 0.000 0.896 352 E CA -0.571 55.688 56.400 -0.235 0.000 0.766 352 E CB 1.715 31.283 29.700 -0.220 0.000 1.142 352 E HN 0.564 nan 8.360 nan 0.000 0.408 353 H N 1.010 120.128 119.070 0.081 0.000 2.923 353 H HA 0.073 4.629 4.556 -0.000 0.000 0.268 353 H C -0.273 175.105 175.328 0.083 0.000 1.148 353 H CA -0.002 56.090 56.048 0.073 0.000 1.146 353 H CB 0.509 30.319 29.762 0.081 0.000 1.607 353 H HN 0.570 nan 8.280 nan 0.000 0.566 354 H N 0.222 119.345 119.070 0.088 0.000 2.472 354 H HA 0.483 5.039 4.556 -0.000 0.000 0.335 354 H C 0.085 175.439 175.328 0.043 0.000 1.136 354 H CA -0.746 55.307 56.048 0.008 0.000 1.264 354 H CB 1.123 30.891 29.762 0.010 0.000 1.486 354 H HN 0.203 nan 8.280 nan 0.000 0.517 355 H N 0.904 120.000 119.070 0.043 0.000 3.046 355 H HA 0.233 4.789 4.556 -0.000 0.000 0.363 355 H C -1.663 173.651 175.328 -0.024 0.000 1.203 355 H CA -0.894 55.119 56.048 -0.059 0.000 1.169 355 H CB 1.553 31.202 29.762 -0.190 0.000 1.851 355 H HN 0.872 nan 8.280 nan 0.000 0.546 356 H N 2.656 121.726 119.070 -0.001 0.000 2.481 356 H HA 0.190 4.746 4.556 0.000 0.000 0.333 356 H C -0.822 174.469 175.328 -0.062 0.000 1.066 356 H CA -0.510 55.535 56.048 -0.005 0.000 1.209 356 H CB 0.900 30.680 29.762 0.031 0.000 1.445 356 H HN 0.661 nan 8.280 nan 0.000 0.488 357 H N 3.591 122.459 119.070 -0.335 0.000 2.782 357 H HA 0.170 4.726 4.556 0.000 0.000 0.285 357 H C 0.942 176.002 175.328 -0.447 0.000 1.093 357 H CA 0.193 56.092 56.048 -0.248 0.000 1.410 357 H CB 0.098 29.787 29.762 -0.122 0.000 1.439 357 H HN 0.806 nan 8.280 nan 0.000 0.469 358 H N 0.000 119.027 119.070 -0.071 0.000 2.539 358 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 358 H CA 0.000 56.091 56.048 0.072 0.000 1.023 358 H CB 0.000 29.875 29.762 0.188 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496