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 3h5r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXXN 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 QXXXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG 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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 D N 2.654 123.036 120.400 -0.030 0.000 2.253 2 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 2 D C -1.532 174.706 176.300 -0.103 0.000 1.049 2 D CA 0.427 54.468 54.000 0.069 0.000 0.929 2 D CB 1.100 41.933 40.800 0.055 0.000 1.176 2 D HN 0.392 nan 8.370 nan 0.000 0.437 3 Y N 0.107 120.539 120.300 0.220 0.000 2.524 3 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 3 Y C 0.029 176.029 175.900 0.167 0.000 1.012 3 Y CA -0.904 57.256 58.100 0.100 0.000 1.068 3 Y CB 2.033 40.456 38.460 -0.061 0.000 1.249 3 Y HN 0.163 nan 8.280 nan 0.000 0.468 4 I N 2.471 123.156 120.570 0.192 0.000 2.686 4 I HA 0.339 4.508 4.170 -0.000 0.000 0.295 4 I C -1.515 174.661 176.117 0.099 0.000 1.114 4 I CA -1.211 60.198 61.300 0.181 0.000 1.038 4 I CB 1.490 39.561 38.000 0.119 0.000 1.238 4 I HN 0.539 nan 8.210 nan 0.000 0.420 5 L N 6.916 128.210 121.223 0.118 0.000 2.462 5 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 5 L C 0.631 177.449 176.870 -0.088 0.000 1.166 5 L CA 0.558 55.411 54.840 0.021 0.000 0.880 5 L CB 0.627 42.721 42.059 0.057 0.000 1.142 5 L HN 0.662 nan 8.230 nan 0.000 0.473 6 G N 3.833 112.488 108.800 -0.243 0.000 2.432 6 G HA2 0.065 4.025 3.960 -0.000 0.000 0.239 6 G HA3 0.065 4.025 3.960 -0.000 0.000 0.239 6 G C 0.640 175.155 174.900 -0.643 0.000 1.291 6 G CA -0.433 44.283 45.100 -0.640 0.000 0.863 6 G HN 0.850 nan 8.290 nan 0.000 0.560 7 R N 0.753 121.013 120.500 -0.401 0.000 2.285 7 R HA -0.067 4.273 4.340 -0.000 0.000 0.213 7 R C 1.491 177.709 176.300 -0.137 0.000 1.068 7 R CA 1.289 57.285 56.100 -0.174 0.000 1.004 7 R CB -0.236 30.059 30.300 -0.008 0.000 0.873 7 R HN 0.850 nan 8.270 nan 0.000 0.467 8 Y N -2.541 117.788 120.300 0.049 0.000 2.466 8 Y HA 0.257 4.806 4.550 -0.001 0.000 0.272 8 Y C 0.377 176.274 175.900 -0.004 0.000 1.169 8 Y CA -1.023 57.100 58.100 0.039 0.000 1.285 8 Y CB -0.515 37.985 38.460 0.066 0.000 1.078 8 Y HN -0.160 nan 8.280 nan 0.000 0.523 9 V N 1.294 121.081 119.914 -0.212 0.000 2.461 9 V HA 0.807 4.927 4.120 -0.000 0.000 0.275 9 V C -0.368 175.646 176.094 -0.132 0.000 1.047 9 V CA -0.167 62.002 62.300 -0.219 0.000 0.955 9 V CB 0.349 31.938 31.823 -0.390 0.000 0.988 9 V HN 0.445 nan 8.190 nan 0.000 0.471 10 K N 5.906 126.240 120.400 -0.110 0.000 2.395 10 K HA 0.886 5.206 4.320 -0.000 0.000 0.247 10 K C -1.121 175.469 176.600 -0.016 0.000 0.973 10 K CA -0.568 55.699 56.287 -0.032 0.000 0.828 10 K CB 1.992 34.496 32.500 0.006 0.000 1.272 10 K HN 0.870 nan 8.250 nan 0.000 0.439 11 I N 0.478 121.085 120.570 0.061 0.000 2.619 11 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 11 I C -0.717 175.546 176.117 0.244 0.000 1.100 11 I CA -1.185 60.215 61.300 0.167 0.000 1.043 11 I CB 2.334 40.403 38.000 0.113 0.000 1.239 11 I HN 0.888 nan 8.210 nan 0.000 0.420 12 A N 4.700 127.734 122.820 0.356 0.000 2.437 12 A HA 0.661 4.980 4.320 -0.000 0.000 0.293 12 A C -0.790 176.914 177.584 0.199 0.000 1.038 12 A CA -0.666 51.536 52.037 0.276 0.000 0.708 12 A CB 1.557 20.644 19.000 0.145 0.000 1.251 12 A HN 0.741 nan 8.150 nan 0.000 0.409 13 R N 1.355 121.930 120.500 0.125 0.000 2.484 13 R HA 0.389 4.728 4.340 -0.000 0.000 0.293 13 R C -1.240 174.999 176.300 -0.101 0.000 1.023 13 R CA 0.912 56.845 56.100 -0.278 0.000 1.037 13 R CB -0.300 29.974 30.300 -0.045 0.000 0.951 13 R HN 0.774 nan 8.270 nan 0.000 0.418 14 Y N 3.973 124.060 120.300 -0.356 0.000 2.558 14 Y HA 0.422 4.971 4.550 -0.001 0.000 0.333 14 Y C 0.706 176.553 175.900 -0.088 0.000 1.125 14 Y CA 0.258 58.255 58.100 -0.171 0.000 1.039 14 Y CB 1.572 39.958 38.460 -0.123 0.000 1.331 14 Y HN 0.865 nan 8.280 nan 0.000 0.456 15 G N 2.191 110.597 108.800 -0.657 0.000 2.672 15 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.324 15 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.324 15 G C 0.924 175.766 174.900 -0.097 0.000 1.286 15 G CA 1.205 46.108 45.100 -0.327 0.000 1.004 15 G HN 1.585 nan 8.290 nan 0.000 0.548 16 S N 0.174 115.909 115.700 0.059 0.000 2.556 16 S HA 0.546 5.015 4.470 -0.000 0.000 0.216 16 S C 1.281 175.833 174.600 -0.080 0.000 0.970 16 S CA 0.854 59.045 58.200 -0.016 0.000 0.912 16 S CB 0.707 63.913 63.200 0.010 0.000 0.790 16 S HN 1.959 nan 8.310 nan 0.000 0.504 17 G N 0.318 109.035 108.800 -0.137 0.000 3.193 17 G HA2 0.681 4.640 3.960 -0.000 0.000 0.186 17 G HA3 0.681 4.640 3.960 -0.000 0.000 0.186 17 G C -0.083 174.326 174.900 -0.818 0.000 1.536 17 G CA -0.003 44.898 45.100 -0.332 0.000 0.943 17 G HN 0.902 nan 8.290 nan 0.000 0.781 18 G N -1.170 107.065 108.800 -0.942 0.000 2.506 18 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 18 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 18 G C -1.757 173.000 174.900 -0.238 0.000 1.425 18 G CA -0.808 43.608 45.100 -1.140 0.000 0.788 18 G HN 0.533 nan 8.290 nan 0.000 0.490 19 L N -0.097 121.159 121.223 0.056 0.000 2.343 19 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 19 L C -0.306 176.771 176.870 0.344 0.000 1.056 19 L CA -1.084 53.874 54.840 0.198 0.000 0.804 19 L CB 1.856 43.943 42.059 0.046 0.000 1.203 19 L HN 0.250 nan 8.230 nan 0.000 0.440 20 V N 1.518 121.599 119.914 0.278 0.000 2.525 20 V HA 0.873 4.993 4.120 -0.000 0.000 0.299 20 V C 0.284 176.304 176.094 -0.124 0.000 1.034 20 V CA -0.337 62.047 62.300 0.139 0.000 0.863 20 V CB 0.954 32.971 31.823 0.324 0.000 0.999 20 V HN 1.041 nan 8.190 nan 0.000 0.423 21 G N 3.274 111.853 108.800 -0.368 0.000 2.661 21 G HA2 0.442 4.401 3.960 -0.000 0.000 0.685 21 G HA3 0.442 4.401 3.960 -0.000 0.000 0.685 21 G C -0.229 174.637 174.900 -0.056 0.000 1.298 21 G CA -0.125 44.727 45.100 -0.412 0.000 0.855 21 G HN 1.579 nan 8.290 nan 0.000 0.560 22 G N -1.455 107.366 108.800 0.035 0.000 2.660 22 G HA2 1.002 4.962 3.960 -0.000 0.000 0.294 22 G HA3 1.002 4.962 3.960 -0.000 0.000 0.294 22 G C 0.714 175.671 174.900 0.094 0.000 1.369 22 G CA 1.297 46.434 45.100 0.062 0.000 0.912 22 G HN 2.780 nan 8.290 nan 0.000 0.479 23 G N -0.234 108.612 108.800 0.076 0.000 2.542 23 G HA2 0.237 4.197 3.960 -0.000 0.000 0.235 23 G HA3 0.237 4.197 3.960 -0.000 0.000 0.235 23 G C 1.377 176.328 174.900 0.084 0.000 1.286 23 G CA 0.649 45.798 45.100 0.082 0.000 0.904 23 G HN 1.959 nan 8.290 nan 0.000 0.577 24 G N -0.346 108.505 108.800 0.084 0.000 2.462 24 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 24 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 24 G C 1.383 176.330 174.900 0.077 0.000 1.121 24 G CA 1.652 46.800 45.100 0.080 0.000 0.758 24 G HN 0.693 nan 8.290 nan 0.000 0.559 25 K N 0.573 121.029 120.400 0.094 0.000 2.404 25 K HA 0.096 4.415 4.320 -0.000 0.000 0.194 25 K C 0.548 177.312 176.600 0.274 0.000 1.023 25 K CA -0.297 56.068 56.287 0.130 0.000 1.094 25 K CB 0.398 32.953 32.500 0.092 0.000 0.841 25 K HN 0.457 nan 8.250 nan 0.000 0.523 26 E N 2.427 122.751 120.200 0.207 0.000 2.694 26 E HA -0.138 4.211 4.350 -0.000 0.000 0.250 26 E C -0.555 176.185 176.600 0.233 0.000 0.963 26 E CA 0.534 57.050 56.400 0.192 0.000 0.949 26 E CB 0.445 30.201 29.700 0.093 0.000 0.911 26 E HN -0.011 nan 8.360 nan 0.000 0.500 27 Q N 3.701 123.695 119.800 0.323 0.000 2.322 27 Q HA 0.131 4.471 4.340 -0.000 0.000 0.265 27 Q C -1.198 174.996 176.000 0.322 0.000 0.985 27 Q CA -0.703 55.321 55.803 0.367 0.000 0.849 27 Q CB 1.500 30.612 28.738 0.623 0.000 1.274 27 Q HN 0.560 nan 8.270 nan 0.000 0.449 28 Y N 2.701 123.070 120.300 0.115 0.000 2.425 28 Y HA 0.276 4.825 4.550 -0.001 0.000 0.347 28 Y C -0.733 175.199 175.900 0.054 0.000 0.976 28 Y CA -0.741 57.391 58.100 0.054 0.000 1.190 28 Y CB 0.738 39.209 38.460 0.017 0.000 1.136 28 Y HN 0.286 nan 8.280 nan 0.000 0.517 29 V N 7.603 127.308 119.914 -0.348 0.000 2.320 29 V HA 0.238 4.358 4.120 -0.000 0.000 0.265 29 V C 1.103 176.781 176.094 -0.694 0.000 1.048 29 V CA 0.595 62.658 62.300 -0.395 0.000 0.865 29 V CB 0.006 31.747 31.823 -0.138 0.000 1.043 29 V HN 0.995 nan 8.190 nan 0.000 0.474 30 E N 3.896 123.635 120.200 -0.767 0.000 2.130 30 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 30 E C 1.115 177.550 176.600 -0.276 0.000 0.998 30 E CA 1.557 57.604 56.400 -0.588 0.000 0.806 30 E CB -0.244 29.271 29.700 -0.307 0.000 0.738 30 E HN 0.753 nan 8.360 nan 0.000 0.459 31 N N 0.330 118.919 118.700 -0.186 0.000 2.422 31 N HA 0.196 4.935 4.740 -0.000 0.000 0.264 31 N C 0.816 176.320 175.510 -0.009 0.000 1.063 31 N CA -0.259 52.743 53.050 -0.079 0.000 0.959 31 N CB 1.125 39.577 38.487 -0.060 0.000 1.087 31 N HN 0.209 nan 8.380 nan 0.000 0.483 32 L N 6.661 127.896 121.223 0.020 0.000 2.017 32 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 32 L C 2.512 179.485 176.870 0.172 0.000 1.073 32 L CA 1.790 56.701 54.840 0.119 0.000 0.745 32 L CB -0.936 41.173 42.059 0.083 0.000 0.894 32 L HN 0.615 nan 8.230 nan 0.000 0.432 33 V N -0.812 119.153 119.914 0.086 0.000 2.392 33 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 33 V C 2.512 178.636 176.094 0.050 0.000 1.059 33 V CA 2.701 65.038 62.300 0.061 0.000 1.051 33 V CB -0.899 30.943 31.823 0.031 0.000 0.658 33 V HN 0.505 nan 8.190 nan 0.000 0.455 34 L N -1.202 120.045 121.223 0.040 0.000 1.994 34 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 34 L C 2.296 179.182 176.870 0.028 0.000 1.071 34 L CA 2.717 57.558 54.840 0.002 0.000 0.745 34 L CB -0.912 41.118 42.059 -0.048 0.000 0.892 34 L HN 0.698 nan 8.230 nan 0.000 0.431 35 W N 0.987 122.220 121.300 -0.111 0.000 2.335 35 W HA -0.216 4.444 4.660 0.000 0.000 0.311 35 W C 2.508 179.003 176.519 -0.039 0.000 1.213 35 W CA 3.221 60.512 57.345 -0.090 0.000 1.274 35 W CB -0.620 28.800 29.460 -0.068 0.000 1.148 35 W HN 0.321 nan 8.180 nan 0.000 0.498 36 E N 0.451 120.640 120.200 -0.018 0.000 2.153 36 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 36 E C 1.548 178.041 176.600 -0.177 0.000 0.988 36 E CA 1.798 58.076 56.400 -0.203 0.000 0.811 36 E CB -1.138 28.554 29.700 -0.014 0.000 0.746 36 E HN 0.470 nan 8.360 nan 0.000 0.466 37 N N -0.122 118.526 118.700 -0.086 0.000 2.216 37 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 37 N C 1.911 177.387 175.510 -0.057 0.000 1.017 37 N CA 1.121 54.143 53.050 -0.046 0.000 0.861 37 N CB -0.140 38.346 38.487 -0.003 0.000 0.986 37 N HN 0.512 nan 8.380 nan 0.000 0.428 38 I N 0.873 121.381 120.570 -0.104 0.000 2.226 38 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 38 I C 1.970 178.034 176.117 -0.088 0.000 1.100 38 I CA 0.856 62.117 61.300 -0.065 0.000 1.374 38 I CB -0.176 37.784 38.000 -0.067 0.000 1.057 38 I HN 0.043 nan 8.210 nan 0.000 0.413 39 I N 1.105 121.519 120.570 -0.261 0.000 2.127 39 I HA -0.360 3.809 4.170 -0.000 0.000 0.241 39 I C 3.107 179.171 176.117 -0.088 0.000 1.075 39 I CA 2.040 63.188 61.300 -0.253 0.000 1.334 39 I CB -0.708 36.997 38.000 -0.492 0.000 1.040 39 I HN 0.208 nan 8.210 nan 0.000 0.405 40 K N 0.428 120.774 120.400 -0.090 0.000 2.063 40 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 40 K C 2.015 178.683 176.600 0.114 0.000 1.048 40 K CA 2.370 58.648 56.287 -0.014 0.000 0.928 40 K CB -1.857 30.630 32.500 -0.022 0.000 0.713 40 K HN 0.430 nan 8.250 nan 0.000 0.442 41 T N 0.465 115.100 114.554 0.135 0.000 2.674 41 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 41 T C 2.407 177.297 174.700 0.316 0.000 1.039 41 T CA 1.595 63.836 62.100 0.234 0.000 1.150 41 T CB -0.565 68.362 68.868 0.099 0.000 0.864 41 T HN 0.650 nan 8.240 nan 0.000 0.427 42 A N 0.499 123.468 122.820 0.249 0.000 1.933 42 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 42 A C 2.100 179.839 177.584 0.259 0.000 1.175 42 A CA 1.479 53.684 52.037 0.279 0.000 0.628 42 A CB -1.124 17.959 19.000 0.137 0.000 0.814 42 A HN 0.580 nan 8.150 nan 0.000 0.444 43 Y N -0.004 120.329 120.300 0.055 0.000 2.315 43 Y HA -0.276 4.274 4.550 -0.001 0.000 0.288 43 Y C 2.394 178.282 175.900 -0.019 0.000 1.154 43 Y CA 1.417 59.522 58.100 0.009 0.000 1.229 43 Y CB -0.495 37.951 38.460 -0.024 0.000 0.980 43 Y HN 0.399 nan 8.280 nan 0.000 0.540 44 C N -0.629 118.687 119.300 0.026 0.000 2.456 44 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 44 C C 1.731 176.472 174.990 -0.415 0.000 1.427 44 C CA 0.638 59.509 59.018 -0.246 0.000 1.778 44 C CB -1.727 25.797 27.740 -0.360 0.000 1.842 44 C HN 0.491 nan 8.230 nan 0.000 0.531 45 F N -0.546 119.443 119.950 0.064 0.000 2.654 45 F HA 0.348 4.874 4.527 -0.000 0.000 0.303 45 F C 1.622 177.425 175.800 0.006 0.000 1.099 45 F CA -0.210 57.833 58.000 0.071 0.000 1.270 45 F CB -0.617 38.456 39.000 0.121 0.000 1.024 45 F HN 0.097 nan 8.300 nan 0.000 0.548 46 I N 0.019 120.614 120.570 0.040 0.000 2.286 46 I HA -0.175 3.994 4.170 -0.000 0.000 0.248 46 I C 1.139 177.253 176.117 -0.005 0.000 1.115 46 I CA 1.205 62.488 61.300 -0.027 0.000 1.392 46 I CB -0.257 37.642 38.000 -0.169 0.000 1.065 46 I HN 0.098 nan 8.210 nan 0.000 0.418 47 T N -1.425 113.121 114.554 -0.014 0.000 2.895 47 T HA 0.431 4.780 4.350 -0.000 0.000 0.283 47 T C -2.526 172.221 174.700 0.079 0.000 1.014 47 T CA -2.282 59.828 62.100 0.016 0.000 1.037 47 T CB 1.323 70.179 68.868 -0.020 0.000 1.006 47 T HN -0.239 nan 8.240 nan 0.000 0.468 48 P HA 0.290 nan 4.420 nan 0.000 0.265 48 P C -0.569 176.835 177.300 0.173 0.000 1.187 48 P CA 0.085 63.278 63.100 0.155 0.000 0.766 48 P CB 0.477 32.236 31.700 0.098 0.000 0.820 49 S N 1.175 117.061 115.700 0.310 0.000 2.533 49 S HA 0.508 4.977 4.470 -0.000 0.000 0.271 49 S C -0.573 174.307 174.600 0.468 0.000 1.143 49 S CA -0.614 57.753 58.200 0.277 0.000 0.891 49 S CB 0.650 63.905 63.200 0.090 0.000 1.105 49 S HN 0.416 nan 8.310 nan 0.000 0.468 50 S N 3.300 119.193 115.700 0.321 0.000 2.614 50 S HA 0.295 4.764 4.470 -0.000 0.000 0.265 50 S C 0.859 175.719 174.600 0.434 0.000 1.303 50 S CA -0.360 58.073 58.200 0.389 0.000 1.000 50 S CB 0.189 63.525 63.200 0.227 0.000 0.935 50 S HN 0.872 nan 8.310 nan 0.000 0.551 51 Y N 1.900 122.368 120.300 0.280 0.000 2.165 51 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 51 Y C 2.767 178.683 175.900 0.026 0.000 1.155 51 Y CA 2.521 60.675 58.100 0.090 0.000 1.164 51 Y CB -1.012 37.301 38.460 -0.244 0.000 0.978 51 Y HN 0.942 nan 8.280 nan 0.000 0.513 52 T N -1.781 112.858 114.554 0.142 0.000 2.737 52 T HA -0.149 4.200 4.350 -0.000 0.000 0.265 52 T C 2.129 176.747 174.700 -0.137 0.000 1.038 52 T CA 1.189 63.286 62.100 -0.006 0.000 1.144 52 T CB -1.153 67.748 68.868 0.055 0.000 0.866 52 T HN 0.350 nan 8.240 nan 0.000 0.434 53 A N 1.867 124.645 122.820 -0.070 0.000 1.978 53 A HA 0.253 4.573 4.320 -0.000 0.000 0.220 53 A C 2.705 180.158 177.584 -0.219 0.000 1.170 53 A CA 1.999 53.970 52.037 -0.110 0.000 0.636 53 A CB -1.243 17.730 19.000 -0.046 0.000 0.810 53 A HN 0.794 nan 8.150 nan 0.000 0.448 54 A N -1.135 121.514 122.820 -0.286 0.000 1.975 54 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 54 A C 1.988 179.115 177.584 -0.761 0.000 1.170 54 A CA 1.186 52.973 52.037 -0.417 0.000 0.656 54 A CB -0.433 18.269 19.000 -0.497 0.000 0.821 54 A HN 0.538 nan 8.150 nan 0.000 0.449 55 L N 0.465 120.984 121.223 -1.174 0.000 2.012 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 55 L C 2.632 179.087 176.870 -0.691 0.000 1.073 55 L CA 2.980 56.947 54.840 -1.455 0.000 0.748 55 L CB -1.019 40.410 42.059 -1.049 0.000 0.891 55 L HN 0.524 nan 8.230 nan 0.000 0.431 56 E N -1.518 118.424 120.200 -0.430 0.000 2.051 56 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 56 E C 2.030 178.499 176.600 -0.218 0.000 0.991 56 E CA 1.984 58.230 56.400 -0.257 0.000 0.799 56 E CB -1.608 27.987 29.700 -0.175 0.000 0.748 56 E HN 0.664 nan 8.360 nan 0.000 0.449 57 T N 0.406 114.824 114.554 -0.226 0.000 2.737 57 T HA 0.269 4.618 4.350 -0.000 0.000 0.265 57 T C 1.476 176.106 174.700 -0.117 0.000 1.038 57 T CA 0.791 62.801 62.100 -0.150 0.000 1.144 57 T CB -0.374 68.407 68.868 -0.145 0.000 0.866 57 T HN 0.666 nan 8.240 nan 0.000 0.434 58 A N 3.661 126.392 122.820 -0.149 0.000 2.454 58 A HA 0.315 4.634 4.320 -0.000 0.000 0.260 58 A C 0.750 178.269 177.584 -0.109 0.000 1.106 58 A CA -0.626 51.374 52.037 -0.063 0.000 0.780 58 A CB -0.041 19.003 19.000 0.074 0.000 1.044 58 A HN 0.513 nan 8.150 nan 0.000 0.498 59 N N 2.816 121.480 118.700 -0.060 0.000 2.994 59 N HA 0.218 4.957 4.740 -0.000 0.000 0.306 59 N C -0.467 175.019 175.510 -0.039 0.000 1.348 59 N CA -0.209 52.802 53.050 -0.065 0.000 1.109 59 N CB -0.302 38.154 38.487 -0.052 0.000 1.415 59 N HN 0.693 nan 8.380 nan 0.000 0.529 60 I N -3.744 116.811 120.570 -0.025 0.000 2.846 60 I HA 0.702 4.872 4.170 -0.000 0.000 0.307 60 I C -2.604 173.526 176.117 0.021 0.000 1.053 60 I CA -2.613 58.698 61.300 0.019 0.000 1.050 60 I CB 1.510 39.552 38.000 0.070 0.000 1.239 60 I HN -0.255 nan 8.210 nan 0.000 0.439 61 P HA 0.167 nan 4.420 nan 0.000 0.265 61 P C 0.731 178.079 177.300 0.079 0.000 1.187 61 P CA 0.440 63.563 63.100 0.039 0.000 0.766 61 P CB 0.657 32.381 31.700 0.040 0.000 0.820 62 E N 2.648 122.885 120.200 0.062 0.000 2.085 62 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 62 E C 2.155 178.855 176.600 0.166 0.000 0.994 62 E CA 2.471 58.935 56.400 0.108 0.000 0.801 62 E CB -1.621 28.123 29.700 0.074 0.000 0.743 62 E HN 0.526 nan 8.360 nan 0.000 0.453 63 K N 0.993 121.462 120.400 0.114 0.000 2.209 63 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 63 K C 1.987 178.656 176.600 0.115 0.000 1.048 63 K CA 1.747 58.098 56.287 0.106 0.000 0.940 63 K CB -0.565 31.976 32.500 0.068 0.000 0.729 63 K HN 0.534 nan 8.250 nan 0.000 0.451 64 D N -1.034 119.437 120.400 0.119 0.000 2.162 64 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 64 D C 1.730 178.118 176.300 0.147 0.000 0.964 64 D CA 0.695 54.759 54.000 0.107 0.000 0.847 64 D CB -0.313 40.538 40.800 0.085 0.000 0.988 64 D HN 0.420 nan 8.370 nan 0.000 0.480 65 F N 1.664 121.644 119.950 0.050 0.000 2.102 65 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 65 F C 2.525 178.414 175.800 0.149 0.000 1.105 65 F CA 1.549 59.584 58.000 0.059 0.000 1.239 65 F CB -0.206 38.772 39.000 -0.036 0.000 0.991 65 F HN -0.150 nan 8.300 nan 0.000 0.474 66 S N 0.408 116.291 115.700 0.305 0.000 2.370 66 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 66 S C 2.122 176.835 174.600 0.188 0.000 1.033 66 S CA 1.833 60.221 58.200 0.313 0.000 1.011 66 S CB -1.348 62.044 63.200 0.321 0.000 0.852 66 S HN 0.673 nan 8.310 nan 0.000 0.457 67 N N 0.244 119.019 118.700 0.125 0.000 2.084 67 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 67 N C 2.113 177.676 175.510 0.090 0.000 1.030 67 N CA 1.848 54.953 53.050 0.092 0.000 0.849 67 N CB -1.496 37.026 38.487 0.059 0.000 1.012 67 N HN 0.679 nan 8.380 nan 0.000 0.423 68 C N -1.067 118.257 119.300 0.040 0.000 2.446 68 C HA 0.110 4.570 4.460 -0.000 0.000 0.277 68 C C 2.340 177.361 174.990 0.052 0.000 1.275 68 C CA 0.576 59.620 59.018 0.043 0.000 1.727 68 C CB -1.545 26.180 27.740 -0.023 0.000 2.010 68 C HN 0.686 nan 8.230 nan 0.000 0.486 69 F N 1.975 121.775 119.950 -0.249 0.000 2.102 69 F HA -0.142 4.384 4.527 -0.000 0.000 0.298 69 F C 2.652 178.355 175.800 -0.162 0.000 1.105 69 F CA 1.613 59.446 58.000 -0.278 0.000 1.239 69 F CB -0.354 38.446 39.000 -0.333 0.000 0.991 69 F HN 0.089 nan 8.300 nan 0.000 0.474 70 R N -0.722 119.841 120.500 0.105 0.000 2.081 70 R HA -0.192 4.147 4.340 -0.000 0.000 0.235 70 R C 2.241 178.479 176.300 -0.103 0.000 1.131 70 R CA 1.747 57.841 56.100 -0.009 0.000 0.960 70 R CB -1.067 29.281 30.300 0.080 0.000 0.856 70 R HN 0.404 nan 8.270 nan 0.000 0.436 71 F N 1.836 121.703 119.950 -0.138 0.000 2.043 71 F HA -0.223 4.303 4.527 -0.001 0.000 0.297 71 F C 1.936 177.614 175.800 -0.203 0.000 1.121 71 F CA 1.603 59.521 58.000 -0.137 0.000 1.199 71 F CB -0.411 38.557 39.000 -0.053 0.000 0.968 71 F HN -0.117 nan 8.300 nan 0.000 0.478 72 L N 0.110 121.166 121.223 -0.279 0.000 2.056 72 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 72 L C 2.619 179.174 176.870 -0.524 0.000 1.078 72 L CA 1.680 56.306 54.840 -0.357 0.000 0.749 72 L CB -0.765 41.207 42.059 -0.144 0.000 0.901 72 L HN 0.144 nan 8.230 nan 0.000 0.433 73 K N 0.466 120.493 120.400 -0.622 0.000 2.026 73 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 73 K C 1.976 178.263 176.600 -0.523 0.000 1.048 73 K CA 1.640 57.589 56.287 -0.564 0.000 0.929 73 K CB 0.022 32.123 32.500 -0.665 0.000 0.713 73 K HN 0.290 nan 8.250 nan 0.000 0.439 74 E N 0.061 119.915 120.200 -0.578 0.000 2.153 74 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 74 E C 1.249 177.184 176.600 -1.108 0.000 0.988 74 E CA 0.850 56.846 56.400 -0.672 0.000 0.811 74 E CB 0.083 29.508 29.700 -0.458 0.000 0.746 74 E HN 0.345 nan 8.360 nan 0.000 0.466 75 N N -0.009 117.992 118.700 -1.165 0.000 2.336 75 N HA -0.009 4.730 4.740 -0.000 0.000 0.189 75 N C -0.482 174.309 175.510 -1.198 0.000 1.113 75 N CA 0.241 52.434 53.050 -1.428 0.000 0.858 75 N CB 0.429 37.735 38.487 -1.968 0.000 0.970 75 N HN 0.068 nan 8.380 nan 0.000 0.471 76 F N -1.237 118.412 119.950 -0.502 0.000 3.057 76 F HA -0.238 4.288 4.527 -0.000 0.000 0.287 76 F C 0.685 176.510 175.800 0.042 0.000 0.834 76 F CA -0.134 57.756 58.000 -0.184 0.000 1.147 76 F CB -2.804 36.133 39.000 -0.105 0.000 1.245 76 F HN 0.020 nan 8.300 nan 0.000 0.509 77 F N 0.239 120.192 119.950 0.005 0.000 2.293 77 F HA 0.184 4.710 4.527 -0.001 0.000 0.297 77 F C 1.668 177.408 175.800 -0.100 0.000 1.089 77 F CA 0.488 58.475 58.000 -0.022 0.000 1.377 77 F CB -0.320 38.603 39.000 -0.130 0.000 1.051 77 F HN 0.146 nan 8.300 nan 0.000 0.511 78 I N -0.367 120.205 120.570 0.004 0.000 2.603 78 I HA 0.592 4.762 4.170 -0.000 0.000 0.300 78 I C -0.464 175.664 176.117 0.018 0.000 1.017 78 I CA -1.148 60.103 61.300 -0.081 0.000 1.098 78 I CB 2.239 40.010 38.000 -0.381 0.000 1.279 78 I HN -0.021 nan 8.210 nan 0.000 0.437 79 I N 1.521 122.153 120.570 0.103 0.000 3.042 79 I HA 0.728 4.898 4.170 -0.000 0.000 0.310 79 I C -2.826 173.245 176.117 -0.077 0.000 1.117 79 I CA -2.839 58.531 61.300 0.115 0.000 1.003 79 I CB 1.997 40.122 38.000 0.208 0.000 1.228 79 I HN 0.285 nan 8.210 nan 0.000 0.443 80 P HA 0.065 nan 4.420 nan 0.000 0.264 80 P C 0.910 177.956 177.300 -0.424 0.000 1.183 80 P CA 0.321 62.974 63.100 -0.745 0.000 0.763 80 P CB 0.782 31.837 31.700 -1.075 0.000 0.807 81 G N 3.285 111.913 108.800 -0.286 0.000 2.462 81 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 81 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 81 G C 0.965 175.835 174.900 -0.050 0.000 1.121 81 G CA 0.506 45.552 45.100 -0.090 0.000 0.758 81 G HN 0.661 nan 8.290 nan 0.000 0.559 82 E N -0.522 119.607 120.200 -0.118 0.000 2.338 82 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 82 E C 1.232 177.943 176.600 0.185 0.000 1.007 82 E CA 0.537 56.939 56.400 0.004 0.000 0.849 82 E CB -0.250 29.437 29.700 -0.021 0.000 0.774 82 E HN 0.496 nan 8.360 nan 0.000 0.506 83 Y N 0.819 121.109 120.300 -0.017 0.000 2.490 83 Y HA 0.252 4.802 4.550 -0.001 0.000 0.281 83 Y C 0.454 176.382 175.900 0.046 0.000 1.174 83 Y CA -0.782 57.312 58.100 -0.010 0.000 1.295 83 Y CB -0.738 37.708 38.460 -0.023 0.000 1.062 83 Y HN 0.044 nan 8.280 nan 0.000 0.522 84 N N 0.330 119.153 118.700 0.205 0.000 2.443 84 N HA 0.357 5.096 4.740 -0.000 0.000 0.293 84 N C -1.057 174.559 175.510 0.177 0.000 1.159 84 N CA -0.370 52.792 53.050 0.187 0.000 0.904 84 N CB 1.001 39.569 38.487 0.136 0.000 1.214 84 N HN 0.038 nan 8.380 nan 0.000 0.513 91 R N 1.778 122.058 120.500 -0.367 0.000 2.152 91 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 91 R C 0.070 176.083 176.300 -0.479 0.000 1.117 91 R CA 1.435 57.261 56.100 -0.456 0.000 0.981 91 R CB -0.326 29.618 30.300 -0.592 0.000 0.870 91 R HN 0.466 nan 8.270 nan 0.000 0.451 92 Y N 1.954 122.127 120.300 -0.212 0.000 2.532 92 Y HA 0.186 4.736 4.550 -0.000 0.000 0.283 92 Y C 2.275 177.960 175.900 -0.358 0.000 1.181 92 Y CA -0.163 57.814 58.100 -0.204 0.000 1.256 92 Y CB 0.112 38.530 38.460 -0.070 0.000 1.112 92 Y HN 0.222 nan 8.280 nan 0.000 0.521 93 S N 0.689 116.220 115.700 -0.282 0.000 2.378 93 S HA -0.300 4.169 4.470 -0.000 0.000 0.229 93 S C 2.178 176.762 174.600 -0.027 0.000 1.052 93 S CA 1.406 59.469 58.200 -0.228 0.000 1.084 93 S CB -0.100 63.018 63.200 -0.136 0.000 0.950 93 S HN 0.334 nan 8.310 nan 0.000 0.440 94 R N 1.616 122.113 120.500 -0.004 0.000 2.115 94 R HA 0.151 4.491 4.340 -0.000 0.000 0.230 94 R C 2.229 178.541 176.300 0.021 0.000 1.111 94 R CA 1.333 57.452 56.100 0.031 0.000 0.976 94 R CB -1.529 28.779 30.300 0.012 0.000 0.870 94 R HN 0.703 nan 8.270 nan 0.000 0.445 95 N N -0.154 118.552 118.700 0.011 0.000 2.166 95 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 95 N C 1.448 176.760 175.510 -0.331 0.000 1.019 95 N CA 0.774 53.718 53.050 -0.178 0.000 0.856 95 N CB -0.156 38.309 38.487 -0.037 0.000 0.993 95 N HN 0.017 nan 8.380 nan 0.000 0.426 96 F N 1.621 121.445 119.950 -0.210 0.000 2.126 96 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 96 F C 2.064 177.814 175.800 -0.084 0.000 1.096 96 F CA 0.807 58.763 58.000 -0.073 0.000 1.255 96 F CB -0.833 38.209 39.000 0.070 0.000 0.997 96 F HN 0.035 nan 8.300 nan 0.000 0.479 97 L N -1.145 120.177 121.223 0.164 0.000 2.012 97 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 97 L C 2.507 179.322 176.870 -0.091 0.000 1.073 97 L CA 1.870 56.805 54.840 0.158 0.000 0.748 97 L CB -1.057 41.146 42.059 0.240 0.000 0.891 97 L HN 0.173 nan 8.230 nan 0.000 0.431 98 H N -0.268 118.672 119.070 -0.218 0.000 2.289 98 H HA -0.253 4.303 4.556 -0.001 0.000 0.296 98 H C 2.130 177.359 175.328 -0.165 0.000 1.091 98 H CA 2.371 58.281 56.048 -0.230 0.000 1.274 98 H CB -0.229 29.354 29.762 -0.299 0.000 1.364 98 H HN 0.228 nan 8.280 nan 0.000 0.490 99 Y N 0.632 120.763 120.300 -0.282 0.000 2.200 99 Y HA -0.156 4.394 4.550 -0.001 0.000 0.290 99 Y C 2.829 178.526 175.900 -0.339 0.000 1.137 99 Y CA 1.219 59.020 58.100 -0.497 0.000 1.163 99 Y CB -1.010 37.093 38.460 -0.594 0.000 0.988 99 Y HN 0.353 nan 8.280 nan 0.000 0.518 100 Q N 0.006 119.747 119.800 -0.098 0.000 2.112 100 Q HA -0.219 4.120 4.340 -0.000 0.000 0.206 100 Q C 2.394 178.298 176.000 -0.161 0.000 0.987 100 Q CA 2.324 58.112 55.803 -0.025 0.000 0.858 100 Q CB -0.450 28.432 28.738 0.240 0.000 0.905 100 Q HN 0.593 nan 8.270 nan 0.000 0.420 101 S N -0.767 114.625 115.700 -0.514 0.000 2.474 101 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 101 S C 1.226 175.526 174.600 -0.501 0.000 0.997 101 S CA 0.642 58.408 58.200 -0.724 0.000 0.949 101 S CB -0.185 62.371 63.200 -1.073 0.000 0.766 101 S HN 0.393 nan 8.310 nan 0.000 0.517 102 Y N 1.549 121.654 120.300 -0.325 0.000 2.468 102 Y HA 0.419 4.968 4.550 -0.001 0.000 0.268 102 Y C 1.818 177.219 175.900 -0.831 0.000 1.177 102 Y CA -0.186 57.726 58.100 -0.312 0.000 1.265 102 Y CB 0.074 38.492 38.460 -0.071 0.000 1.103 102 Y HN 0.402 nan 8.280 nan 0.000 0.522 103 G N 0.242 108.456 108.800 -0.977 0.000 2.143 103 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 103 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 103 G C 0.286 174.866 174.900 -0.534 0.000 0.991 103 G CA 0.053 44.374 45.100 -1.297 0.000 0.689 103 G HN 0.603 nan 8.290 nan 0.000 0.522 104 A N -0.484 122.108 122.820 -0.380 0.000 2.264 104 A HA 0.707 5.026 4.320 -0.000 0.000 0.304 104 A C 0.442 177.627 177.584 -0.664 0.000 1.100 104 A CA -0.024 51.776 52.037 -0.396 0.000 0.839 104 A CB 0.604 19.423 19.000 -0.301 0.000 1.121 104 A HN 0.675 nan 8.150 nan 0.000 0.496 105 N N 1.192 119.342 118.700 -0.917 0.000 2.408 105 N HA 0.241 4.981 4.740 -0.000 0.000 0.257 105 N C -1.795 173.315 175.510 -0.667 0.000 1.064 105 N CA -2.219 50.136 53.050 -1.159 0.000 0.952 105 N CB 1.258 39.117 38.487 -1.045 0.000 1.093 105 N HN 0.226 nan 8.380 nan 0.000 0.490 106 P HA -0.095 nan 4.420 nan 0.000 0.219 106 P C 1.331 178.086 177.300 -0.908 0.000 1.150 106 P CA 0.597 63.250 63.100 -0.745 0.000 0.814 106 P CB 0.431 31.563 31.700 -0.947 0.000 0.787 107 V N 0.551 120.069 119.914 -0.660 0.000 2.392 107 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 107 V C 2.728 178.662 176.094 -0.267 0.000 1.059 107 V CA 1.618 63.723 62.300 -0.324 0.000 1.051 107 V CB -1.214 30.546 31.823 -0.105 0.000 0.658 107 V HN 0.044 nan 8.190 nan 0.000 0.455 108 L N -0.819 120.214 121.223 -0.315 0.000 2.179 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 108 L C 2.432 179.113 176.870 -0.315 0.000 1.096 108 L CA 0.684 55.366 54.840 -0.263 0.000 0.779 108 L CB -0.585 41.322 42.059 -0.253 0.000 0.922 108 L HN 0.202 nan 8.230 nan 0.000 0.443 109 V N -0.208 119.430 119.914 -0.461 0.000 2.237 109 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 109 V C 2.481 178.291 176.094 -0.474 0.000 1.046 109 V CA 1.919 63.868 62.300 -0.586 0.000 1.007 109 V CB -0.516 30.624 31.823 -1.138 0.000 0.638 109 V HN 0.398 nan 8.190 nan 0.000 0.445 110 Q N 0.314 119.864 119.800 -0.418 0.000 2.152 110 Q HA -0.268 4.071 4.340 -0.000 0.000 0.206 110 Q C 1.793 177.700 176.000 -0.156 0.000 0.985 110 Q CA 2.360 58.035 55.803 -0.214 0.000 0.863 110 Q CB -0.578 28.171 28.738 0.018 0.000 0.904 110 Q HN 0.700 nan 8.270 nan 0.000 0.422 111 D N -0.692 119.623 120.400 -0.142 0.000 2.117 111 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 111 D C 1.412 177.645 176.300 -0.111 0.000 0.987 111 D CA 1.206 55.148 54.000 -0.097 0.000 0.829 111 D CB 0.121 40.869 40.800 -0.087 0.000 0.961 111 D HN 0.256 nan 8.370 nan 0.000 0.460 112 K N -0.399 119.908 120.400 -0.156 0.000 2.097 112 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 112 K C 2.203 178.726 176.600 -0.128 0.000 1.049 112 K CA 0.741 56.939 56.287 -0.149 0.000 0.933 112 K CB -0.060 32.328 32.500 -0.187 0.000 0.717 112 K HN 0.242 nan 8.250 nan 0.000 0.442 113 L N 0.992 122.128 121.223 -0.145 0.000 2.072 113 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 113 L C 2.578 179.404 176.870 -0.073 0.000 1.079 113 L CA 1.078 55.853 54.840 -0.109 0.000 0.752 113 L CB -0.426 41.551 42.059 -0.136 0.000 0.906 113 L HN 0.120 nan 8.230 nan 0.000 0.436 114 K N 0.306 120.659 120.400 -0.078 0.000 2.152 114 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 114 K C 1.327 177.917 176.600 -0.018 0.000 1.048 114 K CA 1.303 57.569 56.287 -0.034 0.000 0.933 114 K CB 0.057 32.545 32.500 -0.019 0.000 0.721 114 K HN 0.323 nan 8.250 nan 0.000 0.447 115 N N -0.021 118.660 118.700 -0.032 0.000 2.236 115 N HA 0.076 4.816 4.740 -0.000 0.000 0.196 115 N C -0.332 175.169 175.510 -0.015 0.000 1.114 115 N CA 0.143 53.181 53.050 -0.021 0.000 0.859 115 N CB 0.864 39.332 38.487 -0.031 0.000 0.982 115 N HN 0.154 nan 8.380 nan 0.000 0.493 116 A N 0.803 123.614 122.820 -0.015 0.000 2.271 116 A HA 0.479 4.798 4.320 -0.000 0.000 0.288 116 A C 0.249 177.853 177.584 0.033 0.000 1.094 116 A CA -0.340 51.700 52.037 0.004 0.000 0.828 116 A CB 1.062 20.060 19.000 -0.003 0.000 1.091 116 A HN 0.088 nan 8.150 nan 0.000 0.493 117 K N 0.697 121.133 120.400 0.061 0.000 2.507 117 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 117 K C -2.094 174.576 176.600 0.118 0.000 0.943 117 K CA -0.402 55.933 56.287 0.079 0.000 0.794 117 K CB 1.899 34.449 32.500 0.082 0.000 1.188 117 K HN 0.437 nan 8.250 nan 0.000 0.428 118 V N 3.869 123.846 119.914 0.106 0.000 2.531 118 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 118 V C -0.413 175.735 176.094 0.089 0.000 1.034 118 V CA -1.026 61.354 62.300 0.133 0.000 0.865 118 V CB 1.797 33.689 31.823 0.116 0.000 0.995 118 V HN 0.549 nan 8.190 nan 0.000 0.424 119 V N 5.849 125.820 119.914 0.095 0.000 2.461 119 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 119 V C -0.002 176.050 176.094 -0.069 0.000 1.047 119 V CA -0.307 61.941 62.300 -0.087 0.000 0.955 119 V CB 1.416 32.976 31.823 -0.437 0.000 0.988 119 V HN 0.570 nan 8.190 nan 0.000 0.471 120 I N 6.526 127.045 120.570 -0.084 0.000 2.307 120 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 120 I C -0.241 175.808 176.117 -0.113 0.000 1.054 120 I CA -0.463 60.804 61.300 -0.055 0.000 1.218 120 I CB 1.129 39.119 38.000 -0.016 0.000 1.398 120 I HN 0.401 nan 8.210 nan 0.000 0.475 121 L N 6.926 128.072 121.223 -0.129 0.000 2.315 121 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 121 L C 0.291 177.111 176.870 -0.083 0.000 1.088 121 L CA 0.305 55.042 54.840 -0.172 0.000 0.899 121 L CB 0.304 42.211 42.059 -0.252 0.000 1.277 121 L HN 0.799 nan 8.230 nan 0.000 0.431 122 G N 2.968 111.732 108.800 -0.060 0.000 3.363 122 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.685 122 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.685 122 G C -0.310 174.597 174.900 0.011 0.000 1.199 122 G CA -0.476 44.614 45.100 -0.017 0.000 0.946 122 G HN 0.556 nan 8.290 nan 0.000 0.558 123 C N 3.373 122.696 119.300 0.037 0.000 2.741 123 C HA 0.663 5.122 4.460 -0.000 0.000 0.267 123 C C 1.836 176.892 174.990 0.110 0.000 1.549 123 C CA 0.107 59.166 59.018 0.068 0.000 1.772 123 C CB -0.619 27.172 27.740 0.085 0.000 2.962 123 C HN 1.195 nan 8.230 nan 0.000 0.514 124 G N 0.832 109.689 108.800 0.094 0.000 2.735 124 G HA2 0.422 4.382 3.960 -0.000 0.000 0.192 124 G HA3 0.422 4.382 3.960 -0.000 0.000 0.192 124 G C 1.301 176.246 174.900 0.074 0.000 1.547 124 G CA 0.631 45.800 45.100 0.115 0.000 1.080 124 G HN 0.386 nan 8.290 nan 0.000 0.569 125 G N -0.390 108.471 108.800 0.101 0.000 2.433 125 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 125 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 125 G C 1.667 176.624 174.900 0.095 0.000 1.186 125 G CA 0.888 46.036 45.100 0.079 0.000 0.779 125 G HN 0.356 nan 8.290 nan 0.000 0.543 126 I N 1.578 122.215 120.570 0.112 0.000 2.179 126 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 126 I C 3.088 179.256 176.117 0.084 0.000 1.088 126 I CA 1.477 62.835 61.300 0.096 0.000 1.357 126 I CB -1.291 36.774 38.000 0.108 0.000 1.051 126 I HN 0.271 nan 8.210 nan 0.000 0.409 127 G N 0.905 109.743 108.800 0.063 0.000 2.418 127 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 127 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 127 G C 1.497 176.408 174.900 0.018 0.000 1.158 127 G CA 0.587 45.711 45.100 0.040 0.000 0.771 127 G HN 0.396 nan 8.290 nan 0.000 0.545 128 N N -0.172 118.521 118.700 -0.012 0.000 2.021 128 N HA -0.167 4.573 4.740 -0.000 0.000 0.198 128 N C 1.938 177.396 175.510 -0.087 0.000 1.041 128 N CA 1.413 54.400 53.050 -0.105 0.000 0.862 128 N CB -0.356 38.013 38.487 -0.196 0.000 1.048 128 N HN 0.400 nan 8.380 nan 0.000 0.427 129 H N 0.272 119.291 119.070 -0.085 0.000 2.326 129 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 129 H C 2.306 177.609 175.328 -0.041 0.000 1.081 129 H CA 1.077 57.085 56.048 -0.067 0.000 1.334 129 H CB 0.029 29.754 29.762 -0.063 0.000 1.385 129 H HN 0.048 nan 8.280 nan 0.000 0.504 130 V N 1.113 121.080 119.914 0.089 0.000 2.261 130 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 130 V C 2.840 178.952 176.094 0.030 0.000 1.047 130 V CA 1.985 64.317 62.300 0.053 0.000 1.015 130 V CB -0.762 31.096 31.823 0.058 0.000 0.642 130 V HN 0.538 nan 8.190 nan 0.000 0.446 131 S N 1.334 117.043 115.700 0.015 0.000 2.370 131 S HA -0.207 4.262 4.470 -0.000 0.000 0.226 131 S C 2.085 176.681 174.600 -0.006 0.000 1.033 131 S CA 2.033 60.237 58.200 0.006 0.000 1.011 131 S CB -0.986 62.212 63.200 -0.003 0.000 0.852 131 S HN 0.666 nan 8.310 nan 0.000 0.457 132 V N 0.092 119.982 119.914 -0.041 0.000 2.427 132 V HA 0.027 4.147 4.120 -0.000 0.000 0.248 132 V C 2.306 178.389 176.094 -0.019 0.000 1.051 132 V CA 1.562 63.831 62.300 -0.051 0.000 1.048 132 V CB -1.010 30.742 31.823 -0.119 0.000 0.666 132 V HN 0.537 nan 8.190 nan 0.000 0.456 133 I N -0.044 120.522 120.570 -0.007 0.000 2.286 133 I HA -0.131 4.038 4.170 -0.000 0.000 0.245 133 I C 2.624 178.765 176.117 0.039 0.000 1.104 133 I CA 1.607 62.917 61.300 0.016 0.000 1.397 133 I CB -0.293 37.718 38.000 0.018 0.000 1.072 133 I HN 0.262 nan 8.210 nan 0.000 0.417 134 L N 0.530 121.777 121.223 0.041 0.000 2.012 134 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 134 L C 2.919 179.823 176.870 0.056 0.000 1.073 134 L CA 1.498 56.369 54.840 0.052 0.000 0.748 134 L CB -0.956 41.135 42.059 0.053 0.000 0.891 134 L HN 0.256 nan 8.230 nan 0.000 0.431 135 A N 0.638 123.487 122.820 0.048 0.000 1.865 135 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 135 A C 2.396 180.039 177.584 0.098 0.000 1.191 135 A CA 2.666 54.739 52.037 0.059 0.000 0.623 135 A CB -1.161 17.861 19.000 0.036 0.000 0.826 135 A HN 0.547 nan 8.150 nan 0.000 0.444 136 T N -3.511 111.098 114.554 0.091 0.000 3.035 136 T HA 0.010 4.359 4.350 -0.000 0.000 0.268 136 T C 1.695 176.549 174.700 0.257 0.000 1.109 136 T CA 1.503 63.683 62.100 0.133 0.000 1.119 136 T CB -0.188 68.719 68.868 0.065 0.000 0.900 136 T HN 0.215 nan 8.240 nan 0.000 0.503 137 S N 0.297 116.105 115.700 0.180 0.000 2.528 137 S HA 0.423 4.893 4.470 -0.000 0.000 0.219 137 S C 1.678 176.246 174.600 -0.053 0.000 0.985 137 S CA 0.440 58.724 58.200 0.139 0.000 0.914 137 S CB -0.169 63.087 63.200 0.093 0.000 0.776 137 S HN 0.969 nan 8.310 nan 0.000 0.526 138 G N 1.343 110.167 108.800 0.040 0.000 2.148 138 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 138 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.203 138 G C 0.016 174.891 174.900 -0.042 0.000 0.993 138 G CA -0.585 44.479 45.100 -0.060 0.000 0.661 138 G HN 0.352 nan 8.290 nan 0.000 0.518 139 I N 1.814 122.382 120.570 -0.003 0.000 2.906 139 I HA 0.073 4.243 4.170 -0.000 0.000 0.301 139 I C 1.966 178.099 176.117 0.026 0.000 1.221 139 I CA 1.407 62.714 61.300 0.011 0.000 1.435 139 I CB 0.134 38.155 38.000 0.035 0.000 1.345 139 I HN 0.178 nan 8.210 nan 0.000 0.558 140 G N 6.889 115.701 108.800 0.019 0.000 2.403 140 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.216 140 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.216 140 G C 0.433 175.353 174.900 0.034 0.000 1.154 140 G CA 0.098 45.215 45.100 0.029 0.000 0.784 140 G HN 0.705 nan 8.290 nan 0.000 0.538 141 E N -0.114 120.106 120.200 0.034 0.000 2.256 141 E HA 0.529 4.878 4.350 -0.000 0.000 0.268 141 E C -1.173 175.450 176.600 0.038 0.000 0.877 141 E CA -0.579 55.841 56.400 0.035 0.000 0.757 141 E CB 2.579 32.300 29.700 0.035 0.000 1.183 141 E HN 0.040 nan 8.360 nan 0.000 0.418 142 I N 3.031 123.620 120.570 0.031 0.000 2.466 142 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 142 I C -0.785 175.339 176.117 0.012 0.000 1.026 142 I CA -1.043 60.273 61.300 0.027 0.000 1.078 142 I CB 1.310 39.326 38.000 0.026 0.000 1.249 142 I HN 0.436 nan 8.210 nan 0.000 0.429 143 I N 6.711 127.280 120.570 -0.001 0.000 2.328 143 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 143 I C -0.073 176.014 176.117 -0.051 0.000 1.012 143 I CA -0.112 61.172 61.300 -0.027 0.000 1.195 143 I CB 1.186 39.161 38.000 -0.041 0.000 1.350 143 I HN 0.305 nan 8.210 nan 0.000 0.464 144 L N 7.287 128.487 121.223 -0.038 0.000 2.276 144 L HA 0.545 4.884 4.340 -0.000 0.000 0.286 144 L C -0.412 176.421 176.870 -0.063 0.000 1.061 144 L CA -0.241 54.577 54.840 -0.038 0.000 0.807 144 L CB 0.612 42.668 42.059 -0.006 0.000 1.177 144 L HN 0.446 nan 8.230 nan 0.000 0.429 145 I N 3.518 124.035 120.570 -0.087 0.000 2.439 145 I HA 0.458 4.628 4.170 -0.000 0.000 0.283 145 I C -0.868 175.201 176.117 -0.079 0.000 1.023 145 I CA -0.149 61.085 61.300 -0.109 0.000 1.100 145 I CB 1.590 39.474 38.000 -0.193 0.000 1.238 145 I HN 0.601 nan 8.210 nan 0.000 0.445 146 D N 4.220 124.588 120.400 -0.053 0.000 2.751 146 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 146 D C -1.222 175.065 176.300 -0.022 0.000 1.196 146 D CA -0.331 53.653 54.000 -0.026 0.000 0.741 146 D CB 1.997 42.801 40.800 0.007 0.000 1.474 146 D HN 0.443 nan 8.370 nan 0.000 0.452 147 N N 1.475 120.165 118.700 -0.017 0.000 2.299 147 N HA 0.140 4.879 4.740 -0.000 0.000 0.246 147 N C -1.255 174.248 175.510 -0.012 0.000 1.254 147 N CA -0.187 52.852 53.050 -0.018 0.000 0.879 147 N CB 0.485 38.959 38.487 -0.022 0.000 1.214 147 N HN 0.237 nan 8.380 nan 0.000 0.510 148 D N 0.371 120.769 120.400 -0.003 0.000 2.294 148 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 148 D C 0.111 176.397 176.300 -0.023 0.000 1.058 148 D CA 0.018 54.017 54.000 -0.002 0.000 0.950 148 D CB 1.076 41.887 40.800 0.019 0.000 1.158 148 D HN 0.116 nan 8.370 nan 0.000 0.453 149 Q N -0.033 119.746 119.800 -0.035 0.000 2.193 149 Q HA 0.504 4.844 4.340 -0.000 0.000 0.246 149 Q C -0.293 175.649 176.000 -0.096 0.000 0.959 149 Q CA -0.502 55.258 55.803 -0.072 0.000 0.904 149 Q CB 1.442 30.143 28.738 -0.061 0.000 1.238 149 Q HN 0.355 nan 8.270 nan 0.000 0.469 150 I N 1.423 121.885 120.570 -0.181 0.000 2.441 150 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 150 I C 0.177 176.230 176.117 -0.105 0.000 1.049 150 I CA 0.141 61.304 61.300 -0.229 0.000 1.381 150 I CB 0.722 38.428 38.000 -0.489 0.000 1.409 150 I HN 0.452 nan 8.210 nan 0.000 0.523 151 E N 3.944 124.121 120.200 -0.038 0.000 2.263 151 E HA 0.161 4.511 4.350 -0.000 0.000 0.264 151 E C 0.405 177.012 176.600 0.012 0.000 0.923 151 E CA -0.711 55.682 56.400 -0.011 0.000 0.802 151 E CB 1.234 30.937 29.700 0.005 0.000 1.228 151 E HN 0.613 nan 8.360 nan 0.000 0.417 152 N N 0.536 119.241 118.700 0.009 0.000 2.223 152 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 152 N C 1.429 176.960 175.510 0.034 0.000 1.016 152 N CA 2.247 55.308 53.050 0.020 0.000 0.863 152 N CB -0.845 37.648 38.487 0.011 0.000 0.983 152 N HN 0.551 nan 8.380 nan 0.000 0.429 153 T N -2.037 112.536 114.554 0.031 0.000 2.915 153 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 153 T C 1.476 176.209 174.700 0.056 0.000 1.071 153 T CA 0.903 63.023 62.100 0.035 0.000 1.132 153 T CB -0.375 68.507 68.868 0.023 0.000 0.878 153 T HN 0.041 nan 8.240 nan 0.000 0.479 154 N N 1.606 120.356 118.700 0.083 0.000 2.364 154 N HA 0.058 4.797 4.740 -0.000 0.000 0.183 154 N C 1.590 177.188 175.510 0.147 0.000 1.022 154 N CA 0.672 53.806 53.050 0.139 0.000 0.883 154 N CB -0.529 38.092 38.487 0.224 0.000 0.965 154 N HN 0.469 nan 8.380 nan 0.000 0.438 155 L N 0.086 121.380 121.223 0.119 0.000 2.465 155 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 155 L C 1.658 178.567 176.870 0.064 0.000 1.145 155 L CA 0.727 55.633 54.840 0.111 0.000 0.834 155 L CB -0.432 41.679 42.059 0.088 0.000 0.944 155 L HN 0.096 nan 8.230 nan 0.000 0.451 156 T N -0.745 113.837 114.554 0.047 0.000 2.985 156 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 156 T C 1.838 176.537 174.700 -0.002 0.000 1.076 156 T CA 1.067 63.180 62.100 0.021 0.000 1.135 156 T CB 0.006 68.886 68.868 0.020 0.000 0.890 156 T HN 0.381 nan 8.240 nan 0.000 0.480 157 R N 0.106 120.608 120.500 0.004 0.000 2.394 157 R HA 0.276 4.615 4.340 -0.000 0.000 0.220 157 R C 0.496 176.807 176.300 0.018 0.000 0.887 157 R CA -0.009 56.078 56.100 -0.021 0.000 1.034 157 R CB 0.502 30.774 30.300 -0.047 0.000 1.179 157 R HN 0.258 nan 8.270 nan 0.000 0.561 158 Q N 1.224 121.020 119.800 -0.007 0.000 2.569 158 Q HA 0.153 4.493 4.340 -0.000 0.000 0.226 158 Q C 0.579 176.420 176.000 -0.265 0.000 1.136 158 Q CA -0.203 55.491 55.803 -0.181 0.000 0.947 158 Q CB 1.922 30.534 28.738 -0.209 0.000 1.218 158 Q HN -0.009 nan 8.270 nan 0.000 0.547 159 V N 3.386 123.179 119.914 -0.201 0.000 2.594 159 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 159 V C 1.335 177.305 176.094 -0.207 0.000 1.069 159 V CA 1.726 63.923 62.300 -0.172 0.000 1.082 159 V CB -0.006 31.665 31.823 -0.253 0.000 0.680 159 V HN 0.767 nan 8.190 nan 0.000 0.469 160 L N -0.824 120.191 121.223 -0.347 0.000 2.478 160 L HA 0.104 4.443 4.340 -0.000 0.000 0.223 160 L C 0.320 177.220 176.870 0.050 0.000 1.140 160 L CA 0.055 54.772 54.840 -0.206 0.000 0.842 160 L CB -0.265 41.639 42.059 -0.258 0.000 0.953 160 L HN 0.217 nan 8.230 nan 0.000 0.452 161 F N -0.552 119.388 119.950 -0.016 0.000 2.394 161 F HA 0.353 4.879 4.527 -0.000 0.000 0.340 161 F C 0.801 176.596 175.800 -0.007 0.000 1.105 161 F CA -1.105 56.890 58.000 -0.008 0.000 1.124 161 F CB 1.027 40.027 39.000 -0.000 0.000 1.145 161 F HN -0.257 nan 8.300 nan 0.000 0.505 162 S N 1.319 117.129 115.700 0.184 0.000 2.758 162 S HA 0.259 4.729 4.470 -0.000 0.000 0.292 162 S C 1.181 175.818 174.600 0.061 0.000 1.131 162 S CA -0.675 57.579 58.200 0.090 0.000 0.997 162 S CB 1.335 64.567 63.200 0.054 0.000 1.111 162 S HN 0.651 nan 8.310 nan 0.000 0.552 163 E N 0.770 120.992 120.200 0.036 0.000 2.072 163 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 163 E C 0.830 177.429 176.600 -0.001 0.000 0.985 163 E CA 0.857 57.267 56.400 0.017 0.000 0.801 163 E CB -0.051 29.658 29.700 0.014 0.000 0.750 163 E HN 0.467 nan 8.360 nan 0.000 0.452 164 D N 0.711 121.110 120.400 -0.001 0.000 2.311 164 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 164 D C 1.024 177.306 176.300 -0.031 0.000 0.972 164 D CA 0.835 54.828 54.000 -0.012 0.000 0.887 164 D CB -0.029 40.767 40.800 -0.006 0.000 0.915 164 D HN 0.067 nan 8.370 nan 0.000 0.497 165 D N -0.811 119.563 120.400 -0.043 0.000 2.354 165 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 165 D C 0.221 176.433 176.300 -0.146 0.000 1.015 165 D CA -0.018 53.923 54.000 -0.099 0.000 0.867 165 D CB 0.453 41.181 40.800 -0.120 0.000 0.933 165 D HN 0.012 nan 8.370 nan 0.000 0.520 166 V N 0.645 120.500 119.914 -0.099 0.000 2.509 166 V HA 0.305 4.425 4.120 -0.000 0.000 0.297 166 V C 1.628 177.670 176.094 -0.087 0.000 1.014 166 V CA 1.432 63.675 62.300 -0.094 0.000 1.127 166 V CB 0.547 32.342 31.823 -0.047 0.000 0.925 166 V HN 0.499 nan 8.190 nan 0.000 0.480 167 G N 4.591 113.331 108.800 -0.101 0.000 2.352 167 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.204 167 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.204 167 G C 0.276 175.120 174.900 -0.092 0.000 1.004 167 G CA -0.168 44.884 45.100 -0.079 0.000 0.648 167 G HN 0.574 nan 8.290 nan 0.000 0.491 168 K N 0.851 121.175 120.400 -0.127 0.000 2.098 168 K HA 0.452 4.771 4.320 -0.000 0.000 0.244 168 K C -0.119 176.391 176.600 -0.150 0.000 1.014 168 K CA -0.805 55.407 56.287 -0.125 0.000 0.917 168 K CB 0.321 32.743 32.500 -0.131 0.000 1.072 168 K HN 0.120 nan 8.250 nan 0.000 0.477 169 N N 1.978 120.612 118.700 -0.109 0.000 2.492 169 N HA -0.022 4.718 4.740 -0.000 0.000 0.262 169 N C 0.688 176.125 175.510 -0.122 0.000 1.202 169 N CA 0.310 53.305 53.050 -0.091 0.000 0.926 169 N CB 0.746 39.203 38.487 -0.051 0.000 1.078 169 N HN 0.422 nan 8.380 nan 0.000 0.454 170 K N 1.087 121.431 120.400 -0.093 0.000 2.002 170 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 170 K C 1.566 178.234 176.600 0.114 0.000 1.048 170 K CA 1.444 57.725 56.287 -0.010 0.000 0.930 170 K CB -0.226 32.368 32.500 0.156 0.000 0.714 170 K HN 0.477 nan 8.250 nan 0.000 0.438 171 T N 1.319 115.914 114.554 0.067 0.000 2.685 171 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 171 T C 1.791 176.517 174.700 0.044 0.000 1.034 171 T CA 1.834 63.965 62.100 0.052 0.000 1.149 171 T CB -0.208 68.668 68.868 0.014 0.000 0.860 171 T HN 0.414 nan 8.240 nan 0.000 0.449 172 E N 0.178 120.388 120.200 0.015 0.000 2.031 172 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 172 E C 2.250 178.867 176.600 0.028 0.000 0.994 172 E CA 1.317 57.721 56.400 0.006 0.000 0.800 172 E CB -0.109 29.578 29.700 -0.021 0.000 0.752 172 E HN 0.304 nan 8.360 nan 0.000 0.447 173 V N 1.404 121.337 119.914 0.032 0.000 2.427 173 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 173 V C 2.432 178.641 176.094 0.191 0.000 1.051 173 V CA 1.507 63.859 62.300 0.087 0.000 1.048 173 V CB -0.404 31.418 31.823 -0.002 0.000 0.666 173 V HN 0.340 nan 8.190 nan 0.000 0.456 174 I N 0.110 120.830 120.570 0.249 0.000 2.208 174 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 174 I C 2.580 178.743 176.117 0.076 0.000 1.097 174 I CA 1.981 63.377 61.300 0.160 0.000 1.363 174 I CB -0.424 37.653 38.000 0.129 0.000 1.051 174 I HN 0.297 nan 8.210 nan 0.000 0.413 175 K N 1.747 122.185 120.400 0.062 0.000 2.063 175 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 175 K C 2.280 178.898 176.600 0.031 0.000 1.048 175 K CA 1.853 58.161 56.287 0.036 0.000 0.928 175 K CB -0.052 32.464 32.500 0.026 0.000 0.713 175 K HN 0.344 nan 8.250 nan 0.000 0.442 176 R N -0.257 120.264 120.500 0.035 0.000 2.153 176 R HA 0.042 4.382 4.340 -0.000 0.000 0.218 176 R C 1.614 177.929 176.300 0.025 0.000 1.072 176 R CA 0.973 57.088 56.100 0.026 0.000 0.990 176 R CB -0.066 30.247 30.300 0.022 0.000 0.889 176 R HN 0.124 nan 8.270 nan 0.000 0.452 177 E N 1.324 121.545 120.200 0.035 0.000 2.158 177 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 177 E C 2.077 178.681 176.600 0.006 0.000 0.982 177 E CA 0.683 57.096 56.400 0.022 0.000 0.823 177 E CB -0.024 29.695 29.700 0.031 0.000 0.766 177 E HN 0.396 nan 8.360 nan 0.000 0.468 178 L N 0.191 121.420 121.223 0.010 0.000 2.083 178 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 178 L C 2.169 179.046 176.870 0.011 0.000 1.083 178 L CA 0.610 55.454 54.840 0.006 0.000 0.752 178 L CB -0.264 41.803 42.059 0.012 0.000 0.899 178 L HN 0.145 nan 8.230 nan 0.000 0.433 179 L N -0.336 120.895 121.223 0.013 0.000 2.209 179 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 179 L C 2.345 179.219 176.870 0.006 0.000 1.094 179 L CA 1.436 56.284 54.840 0.013 0.000 0.790 179 L CB -0.724 41.343 42.059 0.014 0.000 0.932 179 L HN 0.116 nan 8.230 nan 0.000 0.447 180 K N -0.824 119.578 120.400 0.004 0.000 2.211 180 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 180 K C 2.116 178.711 176.600 -0.008 0.000 1.047 180 K CA 1.205 57.491 56.287 -0.002 0.000 0.935 180 K CB 0.080 32.579 32.500 -0.001 0.000 0.728 180 K HN 0.263 nan 8.250 nan 0.000 0.452 181 R N -0.422 120.074 120.500 -0.006 0.000 2.074 181 R HA 0.059 4.398 4.340 -0.000 0.000 0.218 181 R C 0.569 176.865 176.300 -0.007 0.000 1.137 181 R CA 0.516 56.609 56.100 -0.011 0.000 0.998 181 R CB 0.182 30.475 30.300 -0.012 0.000 0.895 181 R HN -0.039 nan 8.270 nan 0.000 0.442 182 N N 0.175 118.881 118.700 0.010 0.000 2.617 182 N HA 0.034 4.774 4.740 -0.000 0.000 0.263 182 N C 0.013 175.539 175.510 0.026 0.000 1.074 182 N CA -0.119 52.946 53.050 0.023 0.000 0.841 182 N CB 1.522 40.049 38.487 0.067 0.000 1.221 182 N HN 0.052 nan 8.380 nan 0.000 0.529 183 S N 2.158 117.865 115.700 0.013 0.000 2.428 183 S HA -0.091 4.379 4.470 -0.000 0.000 0.230 183 S C 1.000 175.616 174.600 0.026 0.000 1.014 183 S CA 0.738 58.947 58.200 0.015 0.000 0.957 183 S CB -0.232 62.971 63.200 0.004 0.000 0.784 183 S HN 0.630 nan 8.310 nan 0.000 0.499 184 E N 1.566 121.788 120.200 0.037 0.000 2.333 184 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 184 E C 1.039 177.674 176.600 0.057 0.000 1.007 184 E CA 0.704 57.135 56.400 0.051 0.000 0.845 184 E CB -0.681 29.064 29.700 0.076 0.000 0.766 184 E HN 0.859 nan 8.360 nan 0.000 0.507 185 I N -1.333 119.271 120.570 0.057 0.000 2.934 185 I HA 0.270 4.440 4.170 -0.000 0.000 0.315 185 I C 0.031 176.170 176.117 0.036 0.000 0.997 185 I CA -1.015 60.316 61.300 0.051 0.000 1.184 185 I CB 1.496 39.530 38.000 0.057 0.000 1.400 185 I HN -0.243 nan 8.210 nan 0.000 0.549 186 S N 2.895 118.614 115.700 0.032 0.000 2.473 186 S HA 0.744 5.214 4.470 -0.000 0.000 0.307 186 S C -0.723 173.890 174.600 0.023 0.000 1.094 186 S CA -0.657 57.558 58.200 0.025 0.000 1.070 186 S CB 1.508 64.722 63.200 0.023 0.000 1.019 186 S HN 0.568 nan 8.310 nan 0.000 0.480 187 V N 2.923 122.848 119.914 0.019 0.000 2.448 187 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 187 V C -0.010 176.090 176.094 0.010 0.000 1.025 187 V CA -0.520 61.790 62.300 0.016 0.000 0.859 187 V CB 1.662 33.496 31.823 0.017 0.000 0.988 187 V HN 1.006 nan 8.190 nan 0.000 0.431 188 S N 3.541 119.244 115.700 0.005 0.000 2.593 188 S HA 0.610 5.080 4.470 -0.000 0.000 0.297 188 S C -0.570 174.024 174.600 -0.009 0.000 1.112 188 S CA -0.804 57.395 58.200 -0.002 0.000 1.043 188 S CB 1.463 64.661 63.200 -0.004 0.000 1.054 188 S HN 0.794 nan 8.310 nan 0.000 0.516 189 E N 1.381 121.574 120.200 -0.012 0.000 2.199 189 E HA 0.524 4.873 4.350 -0.000 0.000 0.269 189 E C -1.144 175.438 176.600 -0.029 0.000 0.899 189 E CA -0.474 55.915 56.400 -0.018 0.000 0.772 189 E CB 1.812 31.505 29.700 -0.011 0.000 1.155 189 E HN 0.418 nan 8.360 nan 0.000 0.408 190 I N 1.843 122.386 120.570 -0.044 0.000 2.439 190 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 190 I C -0.115 175.969 176.117 -0.054 0.000 1.023 190 I CA -0.811 60.457 61.300 -0.054 0.000 1.100 190 I CB 1.787 39.741 38.000 -0.077 0.000 1.238 190 I HN 0.579 nan 8.210 nan 0.000 0.445 191 A N 8.291 131.085 122.820 -0.043 0.000 3.026 191 A HA 0.405 4.725 4.320 -0.000 0.000 0.272 191 A C -0.335 177.222 177.584 -0.045 0.000 1.782 191 A CA 0.256 52.271 52.037 -0.038 0.000 1.451 191 A CB -0.327 18.655 19.000 -0.030 0.000 1.081 191 A HN 0.594 nan 8.150 nan 0.000 0.611 192 L N 1.948 123.138 121.223 -0.056 0.000 2.464 192 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 192 L C -1.759 175.072 176.870 -0.065 0.000 0.965 192 L CA -0.513 54.287 54.840 -0.067 0.000 0.833 192 L CB 2.103 44.106 42.059 -0.094 0.000 1.296 192 L HN 0.438 nan 8.230 nan 0.000 0.405 193 N N 4.475 123.146 118.700 -0.048 0.000 2.361 193 N HA 0.443 5.183 4.740 -0.000 0.000 0.302 193 N C -0.601 174.890 175.510 -0.032 0.000 1.074 193 N CA -0.473 52.557 53.050 -0.033 0.000 0.850 193 N CB 2.568 41.051 38.487 -0.007 0.000 1.228 193 N HN 0.427 nan 8.380 nan 0.000 0.491 194 I N 2.590 123.150 120.570 -0.017 0.000 2.260 194 I HA 0.124 4.294 4.170 -0.000 0.000 0.297 194 I C 1.298 177.489 176.117 0.122 0.000 1.143 194 I CA 0.003 61.297 61.300 -0.010 0.000 1.271 194 I CB -0.358 37.623 38.000 -0.031 0.000 1.461 194 I HN 0.289 nan 8.210 nan 0.000 0.530 195 N N 3.547 122.288 118.700 0.068 0.000 2.356 195 N HA 0.091 4.831 4.740 -0.000 0.000 0.178 195 N C 0.340 175.954 175.510 0.174 0.000 1.075 195 N CA 0.586 53.728 53.050 0.154 0.000 0.889 195 N CB 0.436 38.972 38.487 0.082 0.000 0.999 195 N HN 0.690 nan 8.380 nan 0.000 0.464 196 D N -1.115 119.222 120.400 -0.105 0.000 2.661 196 D HA 0.223 4.863 4.640 -0.000 0.000 0.228 196 D C 0.256 176.011 176.300 -0.908 0.000 1.183 196 D CA -0.748 53.025 54.000 -0.380 0.000 0.844 196 D CB 1.034 41.758 40.800 -0.128 0.000 1.555 196 D HN -0.011 nan 8.370 nan 0.000 0.453 197 Y N 0.647 120.016 120.300 -1.552 0.000 2.069 197 Y HA -0.137 4.413 4.550 -0.001 0.000 0.278 197 Y C 3.119 178.682 175.900 -0.562 0.000 1.175 197 Y CA 4.265 61.545 58.100 -1.365 0.000 1.134 197 Y CB -0.675 37.144 38.460 -1.069 0.000 0.965 197 Y HN 0.729 nan 8.280 nan 0.000 0.498 198 T N -0.698 113.704 114.554 -0.253 0.000 2.751 198 T HA -0.326 4.024 4.350 -0.000 0.000 0.268 198 T C 1.573 176.155 174.700 -0.197 0.000 1.045 198 T CA 2.089 64.121 62.100 -0.114 0.000 1.142 198 T CB -0.813 68.041 68.868 -0.022 0.000 0.851 198 T HN 0.422 nan 8.240 nan 0.000 0.474 199 D N 0.840 121.063 120.400 -0.294 0.000 2.182 199 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 199 D C 2.109 178.216 176.300 -0.322 0.000 0.986 199 D CA 0.630 54.478 54.000 -0.254 0.000 0.847 199 D CB -0.273 40.380 40.800 -0.245 0.000 0.942 199 D HN 0.565 nan 8.370 nan 0.000 0.467 200 L N 0.272 121.171 121.223 -0.540 0.000 2.127 200 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 200 L C 2.295 178.729 176.870 -0.727 0.000 1.089 200 L CA 0.956 55.333 54.840 -0.772 0.000 0.757 200 L CB -0.502 40.821 42.059 -1.225 0.000 0.899 200 L HN 0.200 nan 8.230 nan 0.000 0.434 201 H N 0.503 119.331 119.070 -0.404 0.000 2.518 201 H HA -0.145 4.411 4.556 -0.000 0.000 0.292 201 H C 2.297 177.600 175.328 -0.041 0.000 1.068 201 H CA 1.689 57.711 56.048 -0.045 0.000 1.275 201 H CB 0.168 29.953 29.762 0.039 0.000 1.375 201 H HN 0.438 nan 8.280 nan 0.000 0.563 202 K N 1.047 121.427 120.400 -0.033 0.000 2.262 202 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 202 K C 1.177 177.726 176.600 -0.084 0.000 1.049 202 K CA 0.512 56.773 56.287 -0.044 0.000 0.979 202 K CB -0.365 32.088 32.500 -0.078 0.000 0.773 202 K HN 0.025 nan 8.250 nan 0.000 0.474 203 V N 4.009 123.810 119.914 -0.188 0.000 2.425 203 V HA 0.114 4.233 4.120 -0.000 0.000 0.276 203 V C -2.107 173.994 176.094 0.012 0.000 1.017 203 V CA -1.691 60.441 62.300 -0.281 0.000 1.062 203 V CB 0.523 31.895 31.823 -0.752 0.000 0.997 203 V HN 0.415 nan 8.190 nan 0.000 0.476 204 P HA 0.102 nan 4.420 nan 0.000 0.272 204 P C -0.096 177.431 177.300 0.378 0.000 1.230 204 P CA -0.370 62.835 63.100 0.175 0.000 0.788 204 P CB 0.846 32.601 31.700 0.092 0.000 0.949 205 E N 0.295 120.684 120.200 0.316 0.000 2.392 205 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 205 E C -0.657 176.120 176.600 0.296 0.000 1.024 205 E CA -0.269 56.316 56.400 0.309 0.000 0.903 205 E CB 0.265 30.068 29.700 0.172 0.000 0.963 205 E HN 0.561 nan 8.360 nan 0.000 0.432 206 A N 3.546 126.556 122.820 0.318 0.000 2.602 206 A HA 0.259 4.578 4.320 -0.000 0.000 0.290 206 A C -0.276 177.439 177.584 0.217 0.000 1.114 206 A CA -0.488 51.714 52.037 0.275 0.000 0.683 206 A CB 1.109 20.338 19.000 0.382 0.000 1.281 206 A HN 0.728 nan 8.150 nan 0.000 0.416 207 D N -0.425 120.089 120.400 0.190 0.000 2.144 207 D HA 0.070 4.709 4.640 -0.000 0.000 0.199 207 D C 0.414 176.905 176.300 0.319 0.000 0.984 207 D CA 2.047 56.166 54.000 0.199 0.000 0.834 207 D CB 0.233 41.109 40.800 0.126 0.000 0.955 207 D HN 0.426 nan 8.370 nan 0.000 0.465 208 I N -1.343 119.426 120.570 0.331 0.000 2.918 208 I HA 0.247 4.417 4.170 -0.000 0.000 0.301 208 I C -1.656 174.766 176.117 0.509 0.000 1.312 208 I CA -0.949 60.561 61.300 0.349 0.000 1.007 208 I CB 1.642 39.830 38.000 0.313 0.000 1.281 208 I HN -0.166 nan 8.210 nan 0.000 0.440 209 W N 5.904 127.297 121.300 0.156 0.000 2.391 209 W HA 0.545 5.205 4.660 -0.001 0.000 0.311 209 W C -0.652 175.951 176.519 0.140 0.000 1.087 209 W CA -0.889 56.536 57.345 0.134 0.000 1.209 209 W CB 1.449 30.994 29.460 0.141 0.000 1.273 209 W HN -0.020 nan 8.180 nan 0.000 0.482 210 V N 5.012 125.081 119.914 0.258 0.000 2.383 210 V HA 0.323 4.442 4.120 -0.000 0.000 0.275 210 V C -0.179 175.995 176.094 0.133 0.000 1.036 210 V CA -0.922 61.490 62.300 0.188 0.000 0.889 210 V CB 1.095 32.993 31.823 0.125 0.000 0.985 210 V HN 0.201 nan 8.190 nan 0.000 0.459 211 V N 4.997 125.002 119.914 0.152 0.000 2.293 211 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 211 V C 0.699 176.821 176.094 0.046 0.000 1.021 211 V CA 0.111 62.459 62.300 0.080 0.000 0.815 211 V CB 1.051 32.922 31.823 0.079 0.000 1.025 211 V HN 1.031 nan 8.190 nan 0.000 0.448 212 S N 2.498 118.208 115.700 0.016 0.000 2.575 212 S HA 0.311 4.781 4.470 -0.000 0.000 0.230 212 S C 1.120 175.704 174.600 -0.026 0.000 1.062 212 S CA 0.383 58.588 58.200 0.007 0.000 0.913 212 S CB 0.429 63.648 63.200 0.033 0.000 0.837 212 S HN 0.839 nan 8.310 nan 0.000 0.487 213 A N 3.822 126.627 122.820 -0.026 0.000 2.566 213 A HA 0.262 4.581 4.320 -0.000 0.000 0.245 213 A C 0.577 178.131 177.584 -0.049 0.000 1.056 213 A CA 0.303 52.324 52.037 -0.028 0.000 0.757 213 A CB -0.079 18.907 19.000 -0.024 0.000 0.979 213 A HN 0.507 nan 8.150 nan 0.000 0.508 214 D N 0.869 121.238 120.400 -0.052 0.000 2.738 214 D HA 0.321 4.961 4.640 -0.000 0.000 0.246 214 D C 0.129 176.415 176.300 -0.024 0.000 1.270 214 D CA 0.699 54.660 54.000 -0.064 0.000 0.833 214 D CB -0.643 40.092 40.800 -0.108 0.000 1.040 214 D HN 0.764 nan 8.370 nan 0.000 0.487 215 H N 0.405 119.466 119.070 -0.014 0.000 3.108 215 H HA 0.500 5.056 4.556 -0.000 0.000 0.329 215 H C -2.851 172.486 175.328 0.015 0.000 0.978 215 H CA -1.413 54.637 56.048 0.003 0.000 1.413 215 H CB 1.601 31.374 29.762 0.018 0.000 1.670 215 H HN 0.032 nan 8.280 nan 0.000 0.512 216 P HA 0.379 nan 4.420 nan 0.000 0.333 216 P C 0.741 177.991 177.300 -0.084 0.000 1.315 216 P CA 0.560 63.632 63.100 -0.045 0.000 0.746 216 P CB 0.173 31.821 31.700 -0.088 0.000 1.575 217 F N 0.157 120.044 119.950 -0.105 0.000 2.898 217 F HA 0.262 4.789 4.527 -0.000 0.000 0.290 217 F C 0.976 176.670 175.800 -0.177 0.000 1.195 217 F CA 0.058 57.989 58.000 -0.115 0.000 1.387 217 F CB -1.250 37.702 39.000 -0.081 0.000 0.976 217 F HN 0.491 nan 8.300 nan 0.000 0.510 218 N N -0.667 117.880 118.700 -0.256 0.000 2.228 218 N HA 0.005 4.745 4.740 -0.000 0.000 0.237 218 N C 0.711 175.981 175.510 -0.400 0.000 1.382 218 N CA 0.358 53.203 53.050 -0.342 0.000 0.787 218 N CB -0.611 37.612 38.487 -0.440 0.000 1.320 218 N HN 0.344 nan 8.380 nan 0.000 0.507 219 L N 0.985 122.052 121.223 -0.260 0.000 2.027 219 L HA 0.191 4.531 4.340 -0.000 0.000 0.206 219 L C 2.100 178.910 176.870 -0.100 0.000 1.074 219 L CA 1.208 55.974 54.840 -0.123 0.000 0.745 219 L CB -0.575 41.461 42.059 -0.038 0.000 0.898 219 L HN 0.223 nan 8.230 nan 0.000 0.433 220 I N 0.278 120.718 120.570 -0.216 0.000 2.335 220 I HA -0.330 3.839 4.170 -0.000 0.000 0.251 220 I C 1.945 177.880 176.117 -0.303 0.000 1.129 220 I CA 1.756 62.848 61.300 -0.346 0.000 1.402 220 I CB -0.608 37.032 38.000 -0.601 0.000 1.069 220 I HN 0.468 nan 8.210 nan 0.000 0.424 221 N N -0.751 117.821 118.700 -0.213 0.000 2.142 221 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 221 N C 1.503 177.070 175.510 0.096 0.000 1.023 221 N CA 1.496 54.497 53.050 -0.081 0.000 0.852 221 N CB -0.448 37.980 38.487 -0.098 0.000 0.998 221 N HN 0.342 nan 8.380 nan 0.000 0.424 222 W N 1.215 122.516 121.300 0.001 0.000 2.335 222 W HA -0.022 4.638 4.660 -0.000 0.000 0.311 222 W C 2.128 178.719 176.519 0.120 0.000 1.213 222 W CA 0.424 57.858 57.345 0.148 0.000 1.274 222 W CB -1.043 28.510 29.460 0.154 0.000 1.148 222 W HN -0.103 nan 8.180 nan 0.000 0.498 223 V N 0.466 120.489 119.914 0.182 0.000 2.358 223 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 223 V C 2.096 178.084 176.094 -0.176 0.000 1.047 223 V CA 2.228 64.520 62.300 -0.013 0.000 1.035 223 V CB -1.082 30.642 31.823 -0.166 0.000 0.658 223 V HN 0.163 nan 8.190 nan 0.000 0.452 224 N N 0.831 119.379 118.700 -0.252 0.000 2.036 224 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 224 N C 1.887 177.364 175.510 -0.054 0.000 1.037 224 N CA 2.648 55.590 53.050 -0.179 0.000 0.855 224 N CB -0.356 38.109 38.487 -0.036 0.000 1.033 224 N HN 0.427 nan 8.380 nan 0.000 0.423 225 K N -0.190 120.255 120.400 0.074 0.000 2.063 225 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 225 K C 2.168 178.866 176.600 0.163 0.000 1.048 225 K CA 1.759 58.115 56.287 0.116 0.000 0.928 225 K CB -1.657 30.934 32.500 0.152 0.000 0.713 225 K HN 0.544 nan 8.250 nan 0.000 0.442 226 Y N 0.359 120.743 120.300 0.140 0.000 2.114 226 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 226 Y C 2.660 178.475 175.900 -0.141 0.000 1.143 226 Y CA 1.772 59.870 58.100 -0.004 0.000 1.135 226 Y CB -0.521 37.840 38.460 -0.166 0.000 0.980 226 Y HN 0.349 nan 8.280 nan 0.000 0.499 227 C N -1.012 118.252 119.300 -0.060 0.000 2.432 227 C HA -0.113 4.347 4.460 -0.000 0.000 0.280 227 C C 2.749 177.720 174.990 -0.031 0.000 1.353 227 C CA 0.787 59.721 59.018 -0.141 0.000 1.766 227 C CB -1.208 26.524 27.740 -0.014 0.000 1.924 227 C HN 0.494 nan 8.230 nan 0.000 0.509 228 V N 1.190 121.051 119.914 -0.088 0.000 2.237 228 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 228 V C 3.049 179.133 176.094 -0.016 0.000 1.046 228 V CA 2.723 65.009 62.300 -0.024 0.000 1.007 228 V CB -1.191 30.573 31.823 -0.097 0.000 0.638 228 V HN 0.563 nan 8.190 nan 0.000 0.445 229 R N 0.002 120.449 120.500 -0.088 0.000 2.127 229 R HA 0.040 4.379 4.340 -0.000 0.000 0.238 229 R C 1.951 178.147 176.300 -0.173 0.000 1.134 229 R CA 1.873 57.906 56.100 -0.112 0.000 0.975 229 R CB -1.403 28.823 30.300 -0.124 0.000 0.865 229 R HN 0.674 nan 8.270 nan 0.000 0.447 230 A N 0.138 122.778 122.820 -0.299 0.000 2.379 230 A HA 0.299 4.618 4.320 -0.000 0.000 0.236 230 A C 0.536 178.028 177.584 -0.154 0.000 1.272 230 A CA 0.253 52.099 52.037 -0.318 0.000 0.886 230 A CB -0.642 17.972 19.000 -0.643 0.000 0.962 230 A HN 0.734 nan 8.150 nan 0.000 0.504 231 N N -0.594 118.061 118.700 -0.075 0.000 2.708 231 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 231 N C -0.092 175.398 175.510 -0.033 0.000 1.017 231 N CA 0.851 53.889 53.050 -0.020 0.000 0.742 231 N CB -0.799 37.672 38.487 -0.027 0.000 0.943 231 N HN 0.649 nan 8.380 nan 0.000 0.539 232 Q N 0.505 120.271 119.800 -0.057 0.000 2.368 232 Q HA 0.390 4.730 4.340 -0.000 0.000 0.256 232 Q C -2.675 173.307 176.000 -0.030 0.000 0.980 232 Q CA -2.243 53.468 55.803 -0.154 0.000 0.887 232 Q CB 1.216 29.664 28.738 -0.483 0.000 1.221 232 Q HN 0.022 nan 8.270 nan 0.000 0.458 233 P HA 0.044 nan 4.420 nan 0.000 0.265 233 P C -1.540 175.785 177.300 0.042 0.000 1.193 233 P CA 0.368 63.420 63.100 -0.080 0.000 0.765 233 P CB 0.049 31.671 31.700 -0.129 0.000 0.823 234 Y N 1.862 122.169 120.300 0.012 0.000 2.644 234 Y HA 0.817 5.366 4.550 -0.000 0.000 0.338 234 Y C -1.518 174.419 175.900 0.062 0.000 1.119 234 Y CA -1.682 56.471 58.100 0.089 0.000 1.060 234 Y CB 1.332 39.886 38.460 0.157 0.000 1.294 234 Y HN 0.240 nan 8.280 nan 0.000 0.472 235 I N 2.344 123.103 120.570 0.315 0.000 2.582 235 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 235 I C -1.521 174.799 176.117 0.338 0.000 1.066 235 I CA -0.721 60.709 61.300 0.216 0.000 1.053 235 I CB 1.660 39.735 38.000 0.125 0.000 1.241 235 I HN 0.921 nan 8.210 nan 0.000 0.421 236 N N 5.439 124.321 118.700 0.302 0.000 2.473 236 N HA 0.774 5.513 4.740 -0.000 0.000 0.291 236 N C -1.313 174.319 175.510 0.204 0.000 1.083 236 N CA -0.256 52.932 53.050 0.231 0.000 0.951 236 N CB 1.728 40.343 38.487 0.214 0.000 1.164 236 N HN 0.689 nan 8.380 nan 0.000 0.480 237 A N 1.510 124.424 122.820 0.156 0.000 2.540 237 A HA 0.720 5.039 4.320 -0.000 0.000 0.297 237 A C -0.517 177.112 177.584 0.075 0.000 1.056 237 A CA -0.316 51.820 52.037 0.166 0.000 0.700 237 A CB 1.507 20.614 19.000 0.179 0.000 1.280 237 A HN 0.801 nan 8.150 nan 0.000 0.398 238 G N -0.085 108.752 108.800 0.061 0.000 2.588 238 G HA2 0.746 4.706 3.960 -0.000 0.000 0.281 238 G HA3 0.746 4.706 3.960 -0.000 0.000 0.281 238 G C -1.536 173.371 174.900 0.013 0.000 1.223 238 G CA 0.242 45.280 45.100 -0.103 0.000 0.871 238 G HN 1.917 nan 8.290 nan 0.000 0.492 239 Y N -1.785 118.542 120.300 0.045 0.000 2.552 239 Y HA 0.636 5.185 4.550 -0.001 0.000 0.337 239 Y C -0.783 175.136 175.900 0.032 0.000 1.094 239 Y CA -1.588 56.528 58.100 0.026 0.000 1.028 239 Y CB 1.626 40.102 38.460 0.027 0.000 1.321 239 Y HN 0.448 nan 8.280 nan 0.000 0.456 240 V N 3.121 123.128 119.914 0.154 0.000 2.277 240 V HA 0.336 4.455 4.120 -0.000 0.000 0.269 240 V C 0.021 176.210 176.094 0.158 0.000 1.036 240 V CA -0.728 61.645 62.300 0.121 0.000 0.821 240 V CB -0.409 31.412 31.823 -0.004 0.000 1.052 240 V HN 0.969 nan 8.190 nan 0.000 0.462 241 N N 3.965 122.834 118.700 0.281 0.000 1.276 241 N HA -0.297 4.443 4.740 -0.000 0.000 0.137 241 N C 1.050 176.613 175.510 0.087 0.000 0.642 241 N CA 2.200 55.353 53.050 0.172 0.000 0.986 241 N CB -0.693 37.870 38.487 0.126 0.000 1.277 241 N HN 0.920 nan 8.380 nan 0.000 0.495 242 D N 1.278 121.692 120.400 0.022 0.000 2.336 242 D HA 0.077 4.717 4.640 -0.000 0.000 0.229 242 D C 0.392 176.672 176.300 -0.034 0.000 1.061 242 D CA 0.359 54.367 54.000 0.013 0.000 0.875 242 D CB -0.084 40.711 40.800 -0.008 0.000 0.904 242 D HN 0.465 nan 8.370 nan 0.000 0.525 243 I N 1.281 121.786 120.570 -0.108 0.000 2.339 243 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 243 I C 0.245 176.330 176.117 -0.053 0.000 0.994 243 I CA -0.935 60.215 61.300 -0.249 0.000 1.191 243 I CB 1.819 39.453 38.000 -0.611 0.000 1.343 243 I HN -0.104 nan 8.210 nan 0.000 0.458 244 A N 6.822 129.646 122.820 0.007 0.000 2.363 244 A HA 0.670 4.989 4.320 -0.000 0.000 0.270 244 A C -0.401 177.260 177.584 0.129 0.000 1.121 244 A CA -0.274 51.831 52.037 0.112 0.000 0.800 244 A CB 0.557 19.627 19.000 0.117 0.000 1.052 244 A HN 0.488 nan 8.150 nan 0.000 0.493 245 V N 3.102 123.120 119.914 0.173 0.000 2.588 245 V HA 0.689 4.808 4.120 -0.000 0.000 0.304 245 V C -0.748 175.523 176.094 0.295 0.000 1.042 245 V CA -0.364 62.039 62.300 0.171 0.000 0.877 245 V CB 1.091 32.964 31.823 0.083 0.000 0.996 245 V HN 0.941 nan 8.190 nan 0.000 0.425 246 F N 1.426 121.417 119.950 0.068 0.000 2.613 246 F HA 1.010 5.536 4.527 -0.000 0.000 0.310 246 F C 0.028 175.872 175.800 0.073 0.000 1.085 246 F CA -0.523 57.519 58.000 0.070 0.000 0.945 246 F CB 1.714 40.751 39.000 0.062 0.000 1.298 246 F HN 1.157 nan 8.300 nan 0.000 0.455 247 G N 1.763 110.562 108.800 -0.000 0.000 2.690 247 G HA2 0.181 4.141 3.960 -0.000 0.000 0.686 247 G HA3 0.181 4.141 3.960 -0.000 0.000 0.686 247 G C -3.488 171.442 174.900 0.048 0.000 1.277 247 G CA -0.733 44.309 45.100 -0.096 0.000 0.799 247 G HN 0.696 nan 8.290 nan 0.000 0.613 248 P HA 0.538 nan 4.420 nan 0.000 0.278 248 P C -0.459 176.800 177.300 -0.069 0.000 1.258 248 P CA -0.782 62.303 63.100 -0.024 0.000 0.811 248 P CB 1.460 33.161 31.700 0.001 0.000 1.063 249 L N 2.925 124.069 121.223 -0.132 0.000 2.261 249 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 249 L C -1.068 175.612 176.870 -0.317 0.000 1.059 249 L CA -0.978 53.722 54.840 -0.232 0.000 0.816 249 L CB -0.801 41.135 42.059 -0.205 0.000 1.191 249 L HN 0.253 nan 8.230 nan 0.000 0.431 250 Y N 5.270 125.182 120.300 -0.646 0.000 2.313 250 Y HA 0.646 5.195 4.550 -0.001 0.000 0.332 250 Y C -0.955 174.669 175.900 -0.460 0.000 1.071 250 Y CA -0.545 57.205 58.100 -0.584 0.000 1.169 250 Y CB 1.274 39.219 38.460 -0.858 0.000 1.192 250 Y HN 0.402 nan 8.280 nan 0.000 0.487 251 V N 8.908 128.200 119.914 -1.038 0.000 2.443 251 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 251 V C -2.317 173.220 176.094 -0.928 0.000 1.021 251 V CA -2.258 59.584 62.300 -0.763 0.000 0.848 251 V CB 1.537 33.132 31.823 -0.380 0.000 0.998 251 V HN 0.738 nan 8.190 nan 0.000 0.424 252 P HA 0.007 nan 4.420 nan 0.000 0.255 252 P C 1.190 178.334 177.300 -0.261 0.000 1.161 252 P CA 1.779 64.610 63.100 -0.449 0.000 0.768 252 P CB 0.207 31.813 31.700 -0.157 0.000 0.746 253 G N 3.557 112.251 108.800 -0.176 0.000 2.257 253 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.267 253 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.267 253 G C 1.133 175.973 174.900 -0.100 0.000 0.984 253 G CA 0.856 45.904 45.100 -0.086 0.000 0.626 253 G HN 0.508 nan 8.290 nan 0.000 0.540 254 K N 0.012 120.316 120.400 -0.161 0.000 2.308 254 K HA 0.275 4.595 4.320 -0.000 0.000 0.197 254 K C 1.592 178.120 176.600 -0.120 0.000 1.049 254 K CA 1.307 57.520 56.287 -0.123 0.000 0.991 254 K CB 0.355 32.786 32.500 -0.113 0.000 0.836 254 K HN 0.636 nan 8.250 nan 0.000 0.500 255 T N -3.246 111.207 114.554 -0.168 0.000 2.773 255 T HA 0.611 4.961 4.350 -0.000 0.000 0.278 255 T C 0.484 175.168 174.700 -0.026 0.000 1.011 255 T CA -0.901 61.132 62.100 -0.112 0.000 1.014 255 T CB 1.441 70.215 68.868 -0.156 0.000 1.293 255 T HN 0.041 nan 8.240 nan 0.000 0.554 256 G N -0.984 107.825 108.800 0.016 0.000 2.562 256 G HA2 0.509 4.469 3.960 -0.000 0.000 0.275 256 G HA3 0.509 4.469 3.960 -0.000 0.000 0.275 256 G C 0.253 175.271 174.900 0.195 0.000 1.196 256 G CA -0.233 44.914 45.100 0.078 0.000 0.908 256 G HN 1.303 nan 8.290 nan 0.000 0.524 257 C N -0.680 118.722 119.300 0.169 0.000 2.668 257 C HA 0.578 5.037 4.460 -0.000 0.000 0.355 257 C C 1.466 176.519 174.990 0.105 0.000 1.277 257 C CA -0.996 58.101 59.018 0.130 0.000 1.787 257 C CB 0.436 28.149 27.740 -0.044 0.000 2.233 257 C HN 0.756 nan 8.230 nan 0.000 0.495 258 Y N 0.431 120.748 120.300 0.028 0.000 2.315 258 Y HA -0.034 4.516 4.550 0.000 0.000 0.288 258 Y C 2.167 178.076 175.900 0.015 0.000 1.154 258 Y CA 2.421 60.547 58.100 0.044 0.000 1.229 258 Y CB 0.047 38.557 38.460 0.084 0.000 0.980 258 Y HN 0.850 nan 8.280 nan 0.000 0.540 259 E N -1.948 118.314 120.200 0.102 0.000 2.463 259 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 259 E C 1.690 178.287 176.600 -0.004 0.000 1.041 259 E CA 0.064 56.489 56.400 0.042 0.000 0.879 259 E CB -0.396 29.343 29.700 0.065 0.000 0.997 259 E HN 0.403 nan 8.360 nan 0.000 0.478 260 C N 0.664 119.955 119.300 -0.016 0.000 2.453 260 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 260 C C 1.065 176.032 174.990 -0.038 0.000 1.262 260 C CA 0.468 59.475 59.018 -0.018 0.000 1.718 260 C CB -0.180 27.555 27.740 -0.009 0.000 2.031 260 C HN 0.366 nan 8.230 nan 0.000 0.480 273 E N 0.459 120.683 120.200 0.039 0.000 2.127 273 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 273 E C 1.470 178.153 176.600 0.138 0.000 0.964 273 E CA 1.474 57.914 56.400 0.067 0.000 0.832 273 E CB -0.343 29.389 29.700 0.052 0.000 0.790 273 E HN 0.804 nan 8.360 nan 0.000 0.465 274 N N 0.372 119.154 118.700 0.136 0.000 2.354 274 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 274 N C 1.663 177.172 175.510 -0.002 0.000 1.021 274 N CA 1.284 54.466 53.050 0.220 0.000 0.887 274 N CB -0.080 38.508 38.487 0.168 0.000 0.974 274 N HN 0.292 nan 8.380 nan 0.000 0.437 275 I N 1.852 122.412 120.570 -0.015 0.000 2.394 275 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 275 I C 1.959 178.024 176.117 -0.086 0.000 1.136 275 I CA 1.053 62.312 61.300 -0.068 0.000 1.425 275 I CB -0.591 37.389 38.000 -0.034 0.000 1.079 275 I HN 0.097 nan 8.210 nan 0.000 0.425 276 D N -0.813 119.574 120.400 -0.021 0.000 2.149 276 D HA -0.213 4.426 4.640 -0.000 0.000 0.201 276 D C 2.177 178.483 176.300 0.011 0.000 0.972 276 D CA 1.312 55.311 54.000 -0.000 0.000 0.835 276 D CB -0.002 40.817 40.800 0.032 0.000 0.966 276 D HN 0.629 nan 8.370 nan 0.000 0.476 277 H N -0.851 118.217 119.070 -0.003 0.000 2.462 277 H HA 0.182 4.738 4.556 -0.000 0.000 0.292 277 H C 1.808 177.136 175.328 0.000 0.000 1.049 277 H CA 0.906 56.953 56.048 -0.001 0.000 1.334 277 H CB 0.022 29.784 29.762 -0.000 0.000 1.404 277 H HN -0.036 nan 8.280 nan 0.000 0.544 278 K N 0.704 120.741 120.400 -0.604 0.000 2.002 278 K HA -0.083 4.236 4.320 -0.000 0.000 0.209 278 K C 2.321 178.830 176.600 -0.152 0.000 1.048 278 K CA 1.675 57.738 56.287 -0.372 0.000 0.930 278 K CB -0.190 32.099 32.500 -0.351 0.000 0.714 278 K HN 0.464 nan 8.250 nan 0.000 0.438 279 I N 0.243 120.744 120.570 -0.115 0.000 2.163 279 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 279 I C 2.360 178.455 176.117 -0.037 0.000 1.085 279 I CA 2.361 63.624 61.300 -0.062 0.000 1.347 279 I CB -0.466 37.503 38.000 -0.052 0.000 1.044 279 I HN -0.020 nan 8.210 nan 0.000 0.408 280 K N 1.090 121.475 120.400 -0.024 0.000 2.063 280 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 280 K C 2.072 178.679 176.600 0.013 0.000 1.048 280 K CA 2.115 58.402 56.287 0.001 0.000 0.928 280 K CB -1.624 30.891 32.500 0.024 0.000 0.713 280 K HN 0.578 nan 8.250 nan 0.000 0.442 281 L N 0.197 121.429 121.223 0.015 0.000 2.027 281 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 281 L C 2.473 179.358 176.870 0.025 0.000 1.074 281 L CA 1.533 56.390 54.840 0.027 0.000 0.745 281 L CB -0.144 41.936 42.059 0.035 0.000 0.898 281 L HN 0.462 nan 8.230 nan 0.000 0.433 282 I N -0.081 120.495 120.570 0.010 0.000 2.127 282 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 282 I C 2.043 178.192 176.117 0.054 0.000 1.075 282 I CA 1.412 62.727 61.300 0.025 0.000 1.334 282 I CB -0.582 37.423 38.000 0.008 0.000 1.040 282 I HN 0.371 nan 8.210 nan 0.000 0.405 283 N N 0.594 119.313 118.700 0.031 0.000 2.223 283 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 283 N C 2.010 177.569 175.510 0.082 0.000 1.016 283 N CA 1.672 54.744 53.050 0.037 0.000 0.863 283 N CB -0.423 38.047 38.487 -0.029 0.000 0.983 283 N HN 0.421 nan 8.380 nan 0.000 0.429 284 S N 0.635 116.370 115.700 0.059 0.000 2.442 284 S HA -0.039 4.431 4.470 -0.000 0.000 0.236 284 S C 1.627 176.275 174.600 0.079 0.000 1.007 284 S CA 0.594 58.831 58.200 0.062 0.000 0.965 284 S CB -0.077 63.148 63.200 0.042 0.000 0.773 284 S HN 0.273 nan 8.310 nan 0.000 0.504 285 R N -0.417 120.135 120.500 0.088 0.000 2.317 285 R HA 0.285 4.625 4.340 -0.000 0.000 0.208 285 R C -0.051 176.307 176.300 0.097 0.000 0.914 285 R CA -0.290 55.853 56.100 0.073 0.000 1.060 285 R CB -0.209 30.122 30.300 0.052 0.000 1.015 285 R HN 0.503 nan 8.270 nan 0.000 0.498 286 F N 2.824 122.775 119.950 0.002 0.000 2.602 286 F HA -0.002 4.525 4.527 -0.000 0.000 0.385 286 F C -0.115 175.693 175.800 0.014 0.000 1.063 286 F CA 0.477 58.480 58.000 0.005 0.000 1.233 286 F CB 0.392 39.392 39.000 0.001 0.000 1.067 286 F HN -0.278 nan 8.300 nan 0.000 0.564 287 K N 7.723 127.657 120.400 -0.776 0.000 2.378 287 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 287 K C -2.531 173.424 176.600 -1.075 0.000 0.931 287 K CA -1.910 53.952 56.287 -0.708 0.000 0.794 287 K CB 1.717 34.035 32.500 -0.305 0.000 1.181 287 K HN 0.382 nan 8.250 nan 0.000 0.425 288 P HA 0.083 nan 4.420 nan 0.000 0.275 288 P C -0.804 176.411 177.300 -0.140 0.000 1.228 288 P CA -0.467 62.434 63.100 -0.332 0.000 0.786 288 P CB 1.058 32.868 31.700 0.183 0.000 0.927 289 A N 2.437 125.224 122.820 -0.055 0.000 3.048 289 A HA 0.236 4.556 4.320 -0.000 0.000 0.264 289 A C 1.055 178.606 177.584 -0.056 0.000 1.796 289 A CA -0.160 51.844 52.037 -0.055 0.000 1.445 289 A CB -1.644 17.331 19.000 -0.042 0.000 1.074 289 A HN 0.637 nan 8.150 nan 0.000 0.621 290 T N -1.543 112.958 114.554 -0.089 0.000 2.932 290 T HA 0.369 4.719 4.350 -0.000 0.000 0.312 290 T C -0.568 174.115 174.700 -0.029 0.000 1.071 290 T CA 0.145 62.119 62.100 -0.210 0.000 1.128 290 T CB 0.342 69.065 68.868 -0.242 0.000 0.984 290 T HN 0.783 nan 8.240 nan 0.000 0.549 291 F N 2.604 122.379 119.950 -0.292 0.000 2.991 291 F HA 0.596 5.123 4.527 -0.001 0.000 0.355 291 F C 0.633 176.312 175.800 -0.203 0.000 1.262 291 F CA -1.096 56.792 58.000 -0.187 0.000 1.127 291 F CB 0.349 39.264 39.000 -0.141 0.000 1.447 291 F HN 0.863 nan 8.300 nan 0.000 0.584 292 A N 6.253 128.881 122.820 -0.319 0.000 1.915 292 A HA -0.132 4.187 4.320 -0.000 0.000 0.220 292 A C -0.920 176.380 177.584 -0.473 0.000 1.198 292 A CA 2.436 54.258 52.037 -0.358 0.000 0.647 292 A CB -1.783 17.064 19.000 -0.256 0.000 0.825 292 A HN 0.610 nan 8.150 nan 0.000 0.456 293 P HA -0.127 nan 4.420 nan 0.000 0.216 293 P C 1.692 178.787 177.300 -0.341 0.000 1.153 293 P CA 1.467 64.244 63.100 -0.539 0.000 0.858 293 P CB -0.176 31.099 31.700 -0.708 0.000 0.789 294 V N 0.004 119.742 119.914 -0.293 0.000 2.255 294 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 294 V C 2.365 178.384 176.094 -0.125 0.000 1.051 294 V CA 2.428 64.665 62.300 -0.104 0.000 1.018 294 V CB -1.549 30.274 31.823 0.001 0.000 0.641 294 V HN 0.154 nan 8.190 nan 0.000 0.445 295 N N 0.625 119.192 118.700 -0.221 0.000 2.069 295 N HA -0.243 4.496 4.740 -0.000 0.000 0.196 295 N C 1.504 176.876 175.510 -0.230 0.000 1.024 295 N CA 2.238 55.175 53.050 -0.189 0.000 0.869 295 N CB -0.210 38.114 38.487 -0.272 0.000 1.035 295 N HN 0.511 nan 8.380 nan 0.000 0.434 296 N N -0.610 117.885 118.700 -0.341 0.000 2.250 296 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 296 N C 1.670 177.058 175.510 -0.202 0.000 1.017 296 N CA 0.639 53.441 53.050 -0.412 0.000 0.866 296 N CB -0.463 37.768 38.487 -0.426 0.000 0.985 296 N HN 0.082 nan 8.380 nan 0.000 0.429 297 V N 1.638 121.467 119.914 -0.141 0.000 2.237 297 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 297 V C 2.410 178.447 176.094 -0.094 0.000 1.046 297 V CA 1.974 64.223 62.300 -0.085 0.000 1.007 297 V CB -1.096 30.710 31.823 -0.028 0.000 0.638 297 V HN 0.307 nan 8.190 nan 0.000 0.445 298 A N 0.006 122.806 122.820 -0.035 0.000 1.873 298 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 298 A C 2.424 179.958 177.584 -0.083 0.000 1.193 298 A CA 2.711 54.750 52.037 0.004 0.000 0.629 298 A CB -1.033 18.041 19.000 0.125 0.000 0.826 298 A HN 0.642 nan 8.150 nan 0.000 0.447 299 A N -0.455 122.330 122.820 -0.057 0.000 1.902 299 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 299 A C 2.519 180.060 177.584 -0.072 0.000 1.181 299 A CA 2.262 54.278 52.037 -0.036 0.000 0.623 299 A CB -1.032 17.967 19.000 -0.002 0.000 0.818 299 A HN 1.146 nan 8.150 nan 0.000 0.443 300 A N -0.356 122.402 122.820 -0.103 0.000 1.877 300 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 300 A C 2.171 179.639 177.584 -0.192 0.000 1.186 300 A CA 1.509 53.485 52.037 -0.101 0.000 0.620 300 A CB -0.560 18.390 19.000 -0.082 0.000 0.822 300 A HN 0.468 nan 8.150 nan 0.000 0.443 301 L N -1.129 119.868 121.223 -0.377 0.000 2.109 301 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 301 L C 2.790 179.256 176.870 -0.673 0.000 1.086 301 L CA 1.026 55.468 54.840 -0.663 0.000 0.760 301 L CB -0.641 40.697 42.059 -1.202 0.000 0.910 301 L HN 0.663 nan 8.230 nan 0.000 0.437 302 C N 0.319 119.309 119.300 -0.518 0.000 2.413 302 C HA -0.207 4.252 4.460 -0.000 0.000 0.277 302 C C 3.155 178.134 174.990 -0.019 0.000 1.228 302 C CA 1.011 59.967 59.018 -0.103 0.000 1.731 302 C CB -0.718 27.034 27.740 0.020 0.000 2.042 302 C HN 0.578 nan 8.230 nan 0.000 0.468 303 A N 0.530 123.330 122.820 -0.033 0.000 1.892 303 A HA 0.002 4.321 4.320 -0.000 0.000 0.218 303 A C 2.518 180.115 177.584 0.022 0.000 1.188 303 A CA 2.681 54.725 52.037 0.013 0.000 0.631 303 A CB -1.325 17.680 19.000 0.009 0.000 0.822 303 A HN 0.962 nan 8.150 nan 0.000 0.447 304 A N -0.154 122.654 122.820 -0.020 0.000 1.883 304 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 304 A C 1.805 179.413 177.584 0.041 0.000 1.186 304 A CA 2.190 54.231 52.037 0.008 0.000 0.624 304 A CB -0.746 18.236 19.000 -0.030 0.000 0.822 304 A HN 0.470 nan 8.150 nan 0.000 0.444 305 D N -0.653 119.776 120.400 0.049 0.000 2.144 305 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 305 D C 2.004 178.377 176.300 0.122 0.000 0.984 305 D CA 1.191 55.249 54.000 0.096 0.000 0.834 305 D CB -0.290 40.616 40.800 0.176 0.000 0.955 305 D HN 0.187 nan 8.370 nan 0.000 0.465 306 V N 0.821 120.811 119.914 0.127 0.000 2.295 306 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 306 V C 2.419 178.615 176.094 0.170 0.000 1.049 306 V CA 1.196 63.601 62.300 0.174 0.000 1.024 306 V CB -0.361 31.551 31.823 0.148 0.000 0.648 306 V HN 0.228 nan 8.190 nan 0.000 0.447 307 I N -0.515 120.135 120.570 0.133 0.000 2.226 307 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 307 I C 2.545 178.758 176.117 0.161 0.000 1.100 307 I CA 1.699 63.092 61.300 0.155 0.000 1.374 307 I CB -0.416 37.705 38.000 0.202 0.000 1.057 307 I HN 0.272 nan 8.210 nan 0.000 0.413 308 K N 0.173 120.607 120.400 0.056 0.000 2.025 308 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 308 K C 2.125 178.667 176.600 -0.097 0.000 1.049 308 K CA 1.535 57.692 56.287 -0.216 0.000 0.933 308 K CB -0.345 31.957 32.500 -0.331 0.000 0.714 308 K HN 0.124 nan 8.250 nan 0.000 0.438 309 F N 2.313 122.201 119.950 -0.103 0.000 2.069 309 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 309 F C 1.985 177.747 175.800 -0.064 0.000 1.113 309 F CA 1.632 59.583 58.000 -0.081 0.000 1.214 309 F CB -0.416 38.557 39.000 -0.045 0.000 0.978 309 F HN 0.016 nan 8.300 nan 0.000 0.474 310 I N -0.021 120.415 120.570 -0.223 0.000 2.617 310 I HA 0.179 4.348 4.170 -0.000 0.000 0.256 310 I C 2.158 178.135 176.117 -0.233 0.000 1.167 310 I CA 1.842 62.945 61.300 -0.329 0.000 1.469 310 I CB -1.298 36.620 38.000 -0.136 0.000 1.098 310 I HN 0.089 nan 8.210 nan 0.000 0.436 311 G N 0.153 108.881 108.800 -0.120 0.000 2.464 311 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.217 311 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.217 311 G C 1.123 175.978 174.900 -0.075 0.000 1.138 311 G CA 0.511 45.560 45.100 -0.084 0.000 0.793 311 G HN 0.499 nan 8.290 nan 0.000 0.539 312 K N -1.943 118.378 120.400 -0.132 0.000 3.500 312 K HA -0.287 4.032 4.320 -0.000 0.000 0.313 312 K C 1.229 177.756 176.600 -0.121 0.000 1.338 312 K CA 1.158 57.349 56.287 -0.160 0.000 0.963 312 K CB -1.878 30.519 32.500 -0.171 0.000 1.267 312 K HN 0.733 nan 8.250 nan 0.000 0.448 313 Y N -1.647 118.524 120.300 -0.216 0.000 2.517 313 Y HA 0.402 4.952 4.550 -0.000 0.000 0.281 313 Y C 0.668 176.456 175.900 -0.186 0.000 1.125 313 Y CA 0.329 58.298 58.100 -0.217 0.000 1.283 313 Y CB 0.549 38.853 38.460 -0.260 0.000 1.042 313 Y HN 0.024 nan 8.280 nan 0.000 0.547 314 S N -0.135 115.166 115.700 -0.664 0.000 2.570 314 S HA 0.232 4.701 4.470 -0.000 0.000 0.270 314 S C -1.621 172.765 174.600 -0.358 0.000 1.149 314 S CA -0.949 56.949 58.200 -0.503 0.000 0.837 314 S CB 1.464 64.166 63.200 -0.829 0.000 1.124 314 S HN 0.387 nan 8.310 nan 0.000 0.465 315 E N 2.234 122.323 120.200 -0.185 0.000 2.290 315 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 315 E C -2.325 174.215 176.600 -0.100 0.000 1.035 315 E CA -1.840 54.494 56.400 -0.109 0.000 0.873 315 E CB 0.484 30.153 29.700 -0.051 0.000 1.029 315 E HN 0.263 nan 8.360 nan 0.000 0.419 316 P HA -0.049 nan 4.420 nan 0.000 0.266 316 P C 0.449 177.758 177.300 0.015 0.000 1.195 316 P CA 0.194 63.288 63.100 -0.010 0.000 0.768 316 P CB 0.595 32.311 31.700 0.026 0.000 0.838 317 L N 1.752 123.019 121.223 0.074 0.000 2.083 317 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 317 L C 1.755 178.625 176.870 0.000 0.000 1.083 317 L CA 1.977 56.864 54.840 0.079 0.000 0.752 317 L CB -0.689 41.492 42.059 0.203 0.000 0.899 317 L HN 0.437 nan 8.230 nan 0.000 0.433 318 S N -0.765 114.928 115.700 -0.011 0.000 2.622 318 S HA 0.220 4.690 4.470 -0.000 0.000 0.236 318 S C 0.501 175.033 174.600 -0.113 0.000 0.956 318 S CA -0.495 57.615 58.200 -0.150 0.000 0.971 318 S CB -0.660 62.381 63.200 -0.266 0.000 0.782 318 S HN 0.171 nan 8.310 nan 0.000 0.468 319 L N 2.581 123.754 121.223 -0.083 0.000 2.513 319 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 319 L C 0.418 177.234 176.870 -0.089 0.000 1.187 319 L CA -0.139 54.645 54.840 -0.093 0.000 0.895 319 L CB -0.218 41.797 42.059 -0.073 0.000 1.147 319 L HN 0.348 nan 8.230 nan 0.000 0.483 320 N N 1.614 120.262 118.700 -0.087 0.000 2.778 320 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 320 N C -0.509 174.947 175.510 -0.089 0.000 1.069 320 N CA 1.258 54.264 53.050 -0.073 0.000 0.831 320 N CB -0.784 37.666 38.487 -0.062 0.000 1.142 320 N HN 0.617 nan 8.380 nan 0.000 0.573 321 K N 0.051 120.383 120.400 -0.114 0.000 2.464 321 K HA 0.433 4.752 4.320 -0.000 0.000 0.253 321 K C -0.278 176.216 176.600 -0.176 0.000 0.933 321 K CA -0.597 55.601 56.287 -0.148 0.000 0.801 321 K CB 2.679 35.077 32.500 -0.169 0.000 1.271 321 K HN 0.020 nan 8.250 nan 0.000 0.430 322 R N 3.597 123.999 120.500 -0.163 0.000 2.288 322 R HA 0.405 4.745 4.340 -0.000 0.000 0.326 322 R C -1.099 175.099 176.300 -0.171 0.000 0.959 322 R CA -0.408 55.604 56.100 -0.147 0.000 0.834 322 R CB 0.433 30.691 30.300 -0.070 0.000 1.157 322 R HN 0.555 nan 8.270 nan 0.000 0.470 323 I N 3.524 123.913 120.570 -0.301 0.000 2.354 323 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 323 I C 0.649 176.767 176.117 0.002 0.000 0.989 323 I CA -0.621 60.544 61.300 -0.225 0.000 1.188 323 I CB 2.087 39.795 38.000 -0.487 0.000 1.342 323 I HN 0.671 nan 8.210 nan 0.000 0.457 324 G N 6.573 115.484 108.800 0.184 0.000 2.371 324 G HA2 0.733 4.692 3.960 -0.000 0.000 0.326 324 G HA3 0.733 4.692 3.960 -0.000 0.000 0.326 324 G C -0.884 174.258 174.900 0.404 0.000 1.127 324 G CA -0.361 44.864 45.100 0.209 0.000 0.885 324 G HN 0.418 nan 8.290 nan 0.000 0.477 325 I N 1.383 122.129 120.570 0.292 0.000 2.418 325 I HA 0.310 4.479 4.170 -0.000 0.000 0.287 325 I C -0.078 176.235 176.117 0.325 0.000 1.008 325 I CA -0.684 60.852 61.300 0.393 0.000 1.104 325 I CB 1.494 39.659 38.000 0.276 0.000 1.264 325 I HN 0.456 nan 8.210 nan 0.000 0.438 326 W N 3.748 125.112 121.300 0.106 0.000 2.215 326 W HA 0.269 4.929 4.660 0.001 0.000 0.342 326 W C 0.948 177.523 176.519 0.093 0.000 1.237 326 W CA -0.271 57.130 57.345 0.093 0.000 1.283 326 W CB 1.717 31.221 29.460 0.073 0.000 1.131 326 W HN 0.646 nan 8.180 nan 0.000 0.606 327 S N -1.396 114.472 115.700 0.280 0.000 2.593 327 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 327 S C 0.749 175.468 174.600 0.199 0.000 1.059 327 S CA 0.305 58.638 58.200 0.223 0.000 0.953 327 S CB -0.112 63.227 63.200 0.232 0.000 0.897 327 S HN 0.552 nan 8.310 nan 0.000 0.507 328 D N 2.224 122.744 120.400 0.200 0.000 2.340 328 D HA 0.073 4.712 4.640 -0.000 0.000 0.220 328 D C 0.543 176.931 176.300 0.146 0.000 1.039 328 D CA 0.166 54.254 54.000 0.146 0.000 0.866 328 D CB -0.199 40.669 40.800 0.113 0.000 0.913 328 D HN 0.829 nan 8.370 nan 0.000 0.523 329 E N -0.554 119.759 120.200 0.187 0.000 2.430 329 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 329 E C -1.090 175.576 176.600 0.109 0.000 1.003 329 E CA -1.075 55.390 56.400 0.108 0.000 0.801 329 E CB 0.874 30.599 29.700 0.042 0.000 1.313 329 E HN -0.092 nan 8.360 nan 0.000 0.459 330 I N 1.642 122.241 120.570 0.048 0.000 2.329 330 I HA 0.251 4.420 4.170 -0.000 0.000 0.295 330 I C -0.116 176.002 176.117 0.001 0.000 1.109 330 I CA 0.250 61.580 61.300 0.049 0.000 1.297 330 I CB 0.070 38.090 38.000 0.032 0.000 1.433 330 I HN 0.388 nan 8.210 nan 0.000 0.509 331 K N 7.360 127.789 120.400 0.047 0.000 2.587 331 K HA 0.506 4.826 4.320 -0.000 0.000 0.256 331 K C -1.658 175.029 176.600 0.145 0.000 0.974 331 K CA -0.499 55.752 56.287 -0.060 0.000 0.855 331 K CB 1.659 33.878 32.500 -0.468 0.000 1.292 331 K HN 0.433 nan 8.250 nan 0.000 0.444 332 I N 3.012 123.653 120.570 0.118 0.000 2.493 332 I HA 0.377 4.547 4.170 -0.000 0.000 0.298 332 I C -0.669 175.565 176.117 0.195 0.000 0.998 332 I CA -0.988 60.455 61.300 0.238 0.000 1.137 332 I CB 1.788 39.904 38.000 0.194 0.000 1.310 332 I HN 0.680 nan 8.210 nan 0.000 0.445 333 H N 3.866 123.069 119.070 0.221 0.000 2.856 333 H HA 0.492 5.047 4.556 -0.001 0.000 0.355 333 H C -1.154 174.261 175.328 0.145 0.000 1.079 333 H CA -0.564 55.568 56.048 0.139 0.000 1.240 333 H CB 1.720 31.569 29.762 0.145 0.000 1.701 333 H HN 0.550 nan 8.280 nan 0.000 0.527 334 S N 4.010 119.341 115.700 -0.616 0.000 2.472 334 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 334 S C -0.554 173.631 174.600 -0.692 0.000 1.099 334 S CA -1.056 56.847 58.200 -0.494 0.000 1.077 334 S CB 1.760 64.803 63.200 -0.262 0.000 1.031 334 S HN 0.750 nan 8.310 nan 0.000 0.487 335 Q N 2.308 121.924 119.800 -0.306 0.000 2.256 335 Q HA 0.267 4.607 4.340 -0.000 0.000 0.254 335 Q C 0.058 175.987 176.000 -0.119 0.000 0.916 335 Q CA -0.386 55.350 55.803 -0.112 0.000 0.932 335 Q CB 0.897 29.644 28.738 0.016 0.000 1.207 335 Q HN 0.800 nan 8.270 nan 0.000 0.426 336 N N 3.352 122.001 118.700 -0.086 0.000 2.411 336 N HA -0.042 4.697 4.740 -0.000 0.000 0.265 336 N C -0.422 175.039 175.510 -0.082 0.000 1.266 336 N CA 0.477 53.481 53.050 -0.076 0.000 0.889 336 N CB 0.466 38.924 38.487 -0.049 0.000 1.069 336 N HN 0.580 nan 8.380 nan 0.000 0.476 337 M N 2.970 122.518 119.600 -0.085 0.000 3.320 337 M HA 0.191 4.670 4.480 -0.000 0.000 0.414 337 M C 0.487 176.755 176.300 -0.055 0.000 1.553 337 M CA -0.579 54.670 55.300 -0.086 0.000 0.742 337 M CB 0.944 33.477 32.600 -0.113 0.000 1.434 337 M HN 0.375 nan 8.290 nan 0.000 0.505 338 G N 1.215 109.987 108.800 -0.046 0.000 2.606 338 G HA2 0.362 4.321 3.960 -0.000 0.000 0.252 338 G HA3 0.362 4.321 3.960 -0.000 0.000 0.252 338 G C -0.157 174.732 174.900 -0.018 0.000 1.206 338 G CA -0.409 44.672 45.100 -0.032 0.000 0.861 338 G HN 0.534 nan 8.290 nan 0.000 0.561 339 R N -0.157 120.339 120.500 -0.008 0.000 2.585 339 R HA 0.203 4.542 4.340 -0.000 0.000 0.275 339 R C 0.214 176.514 176.300 0.000 0.000 1.018 339 R CA 0.279 56.382 56.100 0.006 0.000 1.072 339 R CB 0.248 30.554 30.300 0.009 0.000 0.953 339 R HN 0.377 nan 8.270 nan 0.000 0.419 340 S N 5.168 120.871 115.700 0.005 0.000 2.429 340 S HA 0.331 4.801 4.470 -0.000 0.000 0.302 340 S C -1.448 173.155 174.600 0.005 0.000 1.115 340 S CA -1.834 56.367 58.200 0.001 0.000 1.095 340 S CB 1.424 64.622 63.200 -0.003 0.000 0.987 340 S HN 0.644 nan 8.310 nan 0.000 0.474 341 P HA -0.095 nan 4.420 nan 0.000 0.216 341 P C 1.016 178.318 177.300 0.004 0.000 1.150 341 P CA 0.898 64.000 63.100 0.003 0.000 0.843 341 P CB 0.175 31.875 31.700 -0.000 0.000 0.787 342 V N -0.766 119.149 119.914 0.002 0.000 3.376 342 V HA 0.141 4.261 4.120 -0.000 0.000 0.313 342 V C 0.861 176.956 176.094 0.002 0.000 1.393 342 V CA -0.570 61.731 62.300 0.001 0.000 1.125 342 V CB -0.846 30.976 31.823 -0.001 0.000 1.037 342 V HN 0.161 nan 8.190 nan 0.000 0.440 343 C N -0.175 119.128 119.300 0.005 0.000 2.597 343 C HA 0.085 4.545 4.460 -0.000 0.000 0.412 343 C C 2.472 177.467 174.990 0.008 0.000 1.348 343 C CA 1.183 60.205 59.018 0.007 0.000 1.769 343 C CB 0.490 28.237 27.740 0.012 0.000 2.641 343 C HN 0.621 nan 8.230 nan 0.000 0.612 344 S N 2.618 118.322 115.700 0.007 0.000 2.359 344 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 344 S C 1.657 176.262 174.600 0.008 0.000 1.035 344 S CA 1.995 60.199 58.200 0.006 0.000 1.018 344 S CB -0.104 63.099 63.200 0.005 0.000 0.876 344 S HN 0.784 nan 8.310 nan 0.000 0.448 345 V N 1.139 121.060 119.914 0.012 0.000 2.273 345 V HA -0.043 4.077 4.120 -0.000 0.000 0.242 345 V C 1.312 177.414 176.094 0.013 0.000 1.035 345 V CA 1.118 63.423 62.300 0.010 0.000 1.013 345 V CB -0.785 31.045 31.823 0.011 0.000 0.652 345 V HN 0.769 nan 8.190 nan 0.000 0.452 346 C N 0.247 119.562 119.300 0.025 0.000 2.376 346 C HA 0.887 5.347 4.460 -0.000 0.000 0.335 346 C C 0.674 175.685 174.990 0.035 0.000 1.229 346 C CA -0.624 58.419 59.018 0.042 0.000 1.867 346 C CB -0.060 27.732 27.740 0.087 0.000 2.319 346 C HN 1.137 nan 8.230 nan 0.000 0.515 347 G N 0.000 108.818 108.800 0.030 0.000 5.446 347 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 347 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 347 G CA 0.000 45.112 45.100 0.020 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925