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_B 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 QKXXXXXXXX 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 D N 3.419 123.770 120.400 -0.082 0.000 2.304 2 D HA 0.428 5.037 4.640 -0.051 0.000 0.247 2 D C -1.261 174.969 176.300 -0.117 0.000 1.089 2 D CA 0.655 54.669 54.000 0.025 0.000 0.910 2 D CB 0.785 41.613 40.800 0.046 0.000 1.199 2 D HN 0.586 nan 8.370 nan 0.000 0.426 3 Y N 0.325 120.777 120.300 0.254 0.000 2.524 3 Y HA 0.558 5.077 4.550 -0.052 0.000 0.344 3 Y C 0.119 176.160 175.900 0.235 0.000 1.012 3 Y CA -0.887 57.298 58.100 0.142 0.000 1.068 3 Y CB 2.196 40.652 38.460 -0.007 0.000 1.249 3 Y HN 0.163 nan 8.280 nan 0.000 0.468 4 I N 2.379 123.100 120.570 0.252 0.000 2.769 4 I HA 0.337 4.476 4.170 -0.051 0.000 0.298 4 I C -1.669 174.516 176.117 0.114 0.000 1.128 4 I CA -1.205 60.226 61.300 0.219 0.000 1.031 4 I CB 1.820 39.906 38.000 0.142 0.000 1.235 4 I HN 0.520 nan 8.210 nan 0.000 0.423 5 L N 5.982 127.274 121.223 0.116 0.000 2.360 5 L HA 0.457 4.766 4.340 -0.051 0.000 0.276 5 L C 0.553 177.367 176.870 -0.094 0.000 1.121 5 L CA 0.443 55.290 54.840 0.012 0.000 0.845 5 L CB 0.894 42.975 42.059 0.036 0.000 1.143 5 L HN 0.641 nan 8.230 nan 0.000 0.452 6 G N 4.333 112.984 108.800 -0.248 0.000 2.491 6 G HA2 0.124 4.053 3.960 -0.051 0.000 0.242 6 G HA3 0.124 4.053 3.960 -0.051 0.000 0.242 6 G C 0.649 175.146 174.900 -0.671 0.000 1.266 6 G CA -0.501 44.237 45.100 -0.603 0.000 0.844 6 G HN 0.743 nan 8.290 nan 0.000 0.571 7 R N 0.889 121.119 120.500 -0.451 0.000 2.236 7 R HA -0.061 4.248 4.340 -0.051 0.000 0.208 7 R C 1.479 177.681 176.300 -0.164 0.000 1.036 7 R CA 0.804 56.785 56.100 -0.199 0.000 1.001 7 R CB -0.143 30.143 30.300 -0.023 0.000 0.896 7 R HN 0.891 nan 8.270 nan 0.000 0.464 8 Y N -0.645 119.685 120.300 0.051 0.000 2.529 8 Y HA 0.167 4.687 4.550 -0.049 0.000 0.290 8 Y C 0.833 176.737 175.900 0.008 0.000 1.177 8 Y CA -0.888 57.236 58.100 0.041 0.000 1.305 8 Y CB -0.718 37.779 38.460 0.063 0.000 1.047 8 Y HN -0.252 nan 8.280 nan 0.000 0.522 9 V N 1.636 121.410 119.914 -0.233 0.000 2.649 9 V HA 0.432 4.521 4.120 -0.051 0.000 0.292 9 V C -0.364 175.655 176.094 -0.125 0.000 1.055 9 V CA -0.907 61.275 62.300 -0.197 0.000 1.023 9 V CB 1.527 33.137 31.823 -0.355 0.000 0.992 9 V HN 0.367 nan 8.190 nan 0.000 0.480 10 K N 4.509 124.836 120.400 -0.121 0.000 2.469 10 K HA 0.757 5.047 4.320 -0.051 0.000 0.254 10 K C -1.814 174.762 176.600 -0.039 0.000 0.939 10 K CA -0.815 55.445 56.287 -0.044 0.000 0.812 10 K CB 2.094 34.588 32.500 -0.010 0.000 1.301 10 K HN 0.766 nan 8.250 nan 0.000 0.433 11 I N 1.833 122.424 120.570 0.034 0.000 2.686 11 I HA 0.609 4.748 4.170 -0.051 0.000 0.295 11 I C -1.502 174.747 176.117 0.220 0.000 1.114 11 I CA -0.226 61.156 61.300 0.137 0.000 1.038 11 I CB 2.339 40.388 38.000 0.081 0.000 1.238 11 I HN 0.740 nan 8.210 nan 0.000 0.420 12 A N 4.706 127.726 122.820 0.333 0.000 2.547 12 A HA 0.720 5.010 4.320 -0.051 0.000 0.297 12 A C -1.024 176.676 177.584 0.193 0.000 1.056 12 A CA -0.726 51.465 52.037 0.257 0.000 0.688 12 A CB 1.630 20.703 19.000 0.122 0.000 1.282 12 A HN 0.481 nan 8.150 nan 0.000 0.400 13 R N 0.847 121.402 120.500 0.092 0.000 2.522 13 R HA 0.342 4.651 4.340 -0.051 0.000 0.284 13 R C -1.759 174.517 176.300 -0.039 0.000 1.032 13 R CA 0.630 56.603 56.100 -0.212 0.000 1.049 13 R CB -0.037 30.221 30.300 -0.070 0.000 0.956 13 R HN 0.757 nan 8.270 nan 0.000 0.422 14 Y N 2.119 122.237 120.300 -0.303 0.000 2.424 14 Y HA 0.286 4.806 4.550 -0.049 0.000 0.323 14 Y C 0.571 176.436 175.900 -0.057 0.000 1.174 14 Y CA 0.624 58.634 58.100 -0.151 0.000 1.060 14 Y CB 1.241 39.635 38.460 -0.109 0.000 1.314 14 Y HN 0.885 nan 8.280 nan 0.000 0.439 15 G N 2.577 111.084 108.800 -0.489 0.000 2.651 15 G HA2 -0.401 3.528 3.960 -0.051 0.000 0.315 15 G HA3 -0.401 3.528 3.960 -0.051 0.000 0.315 15 G C 1.181 176.042 174.900 -0.065 0.000 1.258 15 G CA 1.231 46.171 45.100 -0.267 0.000 1.002 15 G HN 1.546 nan 8.290 nan 0.000 0.551 16 S N 0.089 115.836 115.700 0.079 0.000 2.489 16 S HA 0.425 4.864 4.470 -0.051 0.000 0.228 16 S C 1.614 176.154 174.600 -0.100 0.000 0.995 16 S CA 1.421 59.612 58.200 -0.015 0.000 0.934 16 S CB 0.302 63.502 63.200 -0.002 0.000 0.771 16 S HN 2.052 nan 8.310 nan 0.000 0.522 17 G N 0.167 108.870 108.800 -0.161 0.000 2.830 17 G HA2 0.638 4.568 3.960 -0.051 0.000 0.177 17 G HA3 0.638 4.568 3.960 -0.051 0.000 0.177 17 G C 0.004 174.380 174.900 -0.873 0.000 1.649 17 G CA 0.060 44.922 45.100 -0.396 0.000 0.867 17 G HN 1.012 nan 8.290 nan 0.000 0.780 18 G N -1.163 107.110 108.800 -0.879 0.000 2.356 18 G HA2 0.477 4.406 3.960 -0.051 0.000 0.294 18 G HA3 0.477 4.406 3.960 -0.051 0.000 0.294 18 G C -1.820 173.005 174.900 -0.126 0.000 1.423 18 G CA -0.844 43.712 45.100 -0.908 0.000 0.806 18 G HN 0.527 nan 8.290 nan 0.000 0.527 19 L N 0.301 121.606 121.223 0.138 0.000 2.307 19 L HA 0.660 4.969 4.340 -0.051 0.000 0.282 19 L C -0.269 176.818 176.870 0.362 0.000 1.051 19 L CA -1.063 53.910 54.840 0.223 0.000 0.804 19 L CB 1.707 43.787 42.059 0.034 0.000 1.197 19 L HN 0.256 nan 8.230 nan 0.000 0.431 20 V N 2.014 122.101 119.914 0.289 0.000 2.444 20 V HA 0.882 4.971 4.120 -0.051 0.000 0.294 20 V C 0.351 176.398 176.094 -0.077 0.000 1.022 20 V CA -0.335 62.042 62.300 0.128 0.000 0.850 20 V CB 1.022 33.006 31.823 0.268 0.000 0.992 20 V HN 1.041 nan 8.190 nan 0.000 0.426 21 G N 3.321 111.935 108.800 -0.310 0.000 2.612 21 G HA2 0.428 4.358 3.960 -0.051 0.000 0.686 21 G HA3 0.428 4.358 3.960 -0.051 0.000 0.686 21 G C -0.303 174.569 174.900 -0.047 0.000 1.274 21 G CA -0.328 44.550 45.100 -0.369 0.000 0.849 21 G HN 1.427 nan 8.290 nan 0.000 0.595 22 G N -0.865 107.962 108.800 0.044 0.000 2.662 22 G HA2 1.003 4.932 3.960 -0.051 0.000 0.302 22 G HA3 1.003 4.932 3.960 -0.051 0.000 0.302 22 G C 0.610 175.570 174.900 0.100 0.000 1.389 22 G CA 1.323 46.462 45.100 0.067 0.000 0.998 22 G HN 2.734 nan 8.290 nan 0.000 0.502 23 G N 0.505 109.354 108.800 0.081 0.000 2.451 23 G HA2 0.291 4.220 3.960 -0.051 0.000 0.208 23 G HA3 0.291 4.220 3.960 -0.051 0.000 0.208 23 G C 1.236 176.188 174.900 0.087 0.000 1.248 23 G CA 0.371 45.521 45.100 0.083 0.000 0.989 23 G HN 1.785 nan 8.290 nan 0.000 0.559 24 G N -0.216 108.636 108.800 0.087 0.000 2.498 24 G HA2 0.060 3.989 3.960 -0.051 0.000 0.219 24 G HA3 0.060 3.989 3.960 -0.051 0.000 0.219 24 G C 1.326 176.275 174.900 0.081 0.000 1.119 24 G CA 1.660 46.812 45.100 0.086 0.000 0.766 24 G HN 0.604 nan 8.290 nan 0.000 0.552 25 K N 0.457 120.916 120.400 0.098 0.000 2.374 25 K HA 0.089 4.378 4.320 -0.051 0.000 0.196 25 K C 0.692 177.456 176.600 0.274 0.000 1.023 25 K CA -0.267 56.097 56.287 0.129 0.000 1.103 25 K CB 0.437 33.003 32.500 0.110 0.000 0.848 25 K HN 0.528 nan 8.250 nan 0.000 0.528 26 E N 2.150 122.475 120.200 0.209 0.000 2.529 26 E HA -0.098 4.222 4.350 -0.051 0.000 0.259 26 E C -0.708 176.020 176.600 0.213 0.000 0.966 26 E CA 0.602 57.116 56.400 0.189 0.000 0.937 26 E CB 0.494 30.250 29.700 0.094 0.000 0.923 26 E HN 0.033 nan 8.360 nan 0.000 0.468 27 Q N 3.303 123.268 119.800 0.274 0.000 2.323 27 Q HA 0.133 4.442 4.340 -0.051 0.000 0.271 27 Q C -1.552 174.632 176.000 0.307 0.000 1.048 27 Q CA -0.912 55.073 55.803 0.304 0.000 0.792 27 Q CB 1.719 30.720 28.738 0.437 0.000 1.280 27 Q HN 0.610 nan 8.270 nan 0.000 0.441 28 Y N 2.921 123.295 120.300 0.123 0.000 2.504 28 Y HA 0.244 4.764 4.550 -0.051 0.000 0.351 28 Y C -0.804 175.155 175.900 0.099 0.000 0.988 28 Y CA -0.538 57.618 58.100 0.092 0.000 1.239 28 Y CB 0.535 39.045 38.460 0.083 0.000 1.128 28 Y HN 0.307 nan 8.280 nan 0.000 0.525 29 V N 7.475 127.279 119.914 -0.183 0.000 2.339 29 V HA 0.218 4.307 4.120 -0.051 0.000 0.261 29 V C 1.112 176.850 176.094 -0.594 0.000 1.058 29 V CA 0.698 62.835 62.300 -0.273 0.000 0.897 29 V CB -0.050 31.765 31.823 -0.013 0.000 1.052 29 V HN 0.954 nan 8.190 nan 0.000 0.480 30 E N 3.877 123.657 120.200 -0.699 0.000 2.106 30 E HA -0.175 4.144 4.350 -0.051 0.000 0.192 30 E C 1.178 177.618 176.600 -0.266 0.000 0.984 30 E CA 1.042 57.083 56.400 -0.599 0.000 0.806 30 E CB -0.148 29.339 29.700 -0.355 0.000 0.750 30 E HN 0.704 nan 8.360 nan 0.000 0.458 31 N N 0.668 119.265 118.700 -0.171 0.000 2.401 31 N HA 0.124 4.833 4.740 -0.051 0.000 0.255 31 N C 0.838 176.340 175.510 -0.012 0.000 1.110 31 N CA -0.173 52.832 53.050 -0.075 0.000 0.949 31 N CB 1.144 39.598 38.487 -0.055 0.000 1.110 31 N HN 0.232 nan 8.380 nan 0.000 0.490 32 L N 6.677 127.904 121.223 0.006 0.000 2.046 32 L HA -0.141 4.169 4.340 -0.051 0.000 0.208 32 L C 2.501 179.467 176.870 0.159 0.000 1.077 32 L CA 1.794 56.691 54.840 0.095 0.000 0.747 32 L CB -0.726 41.364 42.059 0.051 0.000 0.896 32 L HN 0.563 nan 8.230 nan 0.000 0.432 33 V N -0.820 119.140 119.914 0.076 0.000 2.287 33 V HA -0.287 3.802 4.120 -0.051 0.000 0.248 33 V C 2.513 178.631 176.094 0.040 0.000 1.053 33 V CA 2.783 65.115 62.300 0.053 0.000 1.027 33 V CB -0.929 30.909 31.823 0.024 0.000 0.646 33 V HN 0.490 nan 8.190 nan 0.000 0.447 34 L N -1.410 119.828 121.223 0.024 0.000 2.056 34 L HA -0.106 4.203 4.340 -0.051 0.000 0.207 34 L C 2.260 179.121 176.870 -0.015 0.000 1.078 34 L CA 2.468 57.294 54.840 -0.024 0.000 0.749 34 L CB -0.706 41.313 42.059 -0.067 0.000 0.901 34 L HN 0.706 nan 8.230 nan 0.000 0.433 35 W N 0.954 122.174 121.300 -0.133 0.000 2.355 35 W HA -0.204 4.425 4.660 -0.053 0.000 0.309 35 W C 2.338 178.813 176.519 -0.074 0.000 1.206 35 W CA 2.202 59.476 57.345 -0.118 0.000 1.284 35 W CB -0.172 29.238 29.460 -0.083 0.000 1.145 35 W HN 0.236 nan 8.180 nan 0.000 0.502 36 E N -0.119 120.072 120.200 -0.016 0.000 2.085 36 E HA -0.263 4.057 4.350 -0.051 0.000 0.194 36 E C 1.902 178.384 176.600 -0.197 0.000 0.994 36 E CA 1.485 57.768 56.400 -0.195 0.000 0.801 36 E CB -0.475 29.223 29.700 -0.002 0.000 0.743 36 E HN 0.273 nan 8.360 nan 0.000 0.453 37 N N 0.741 119.377 118.700 -0.108 0.000 2.166 37 N HA -0.135 4.574 4.740 -0.051 0.000 0.186 37 N C 1.842 177.285 175.510 -0.112 0.000 1.019 37 N CA 0.897 53.901 53.050 -0.078 0.000 0.856 37 N CB -0.154 38.310 38.487 -0.038 0.000 0.993 37 N HN 0.204 nan 8.380 nan 0.000 0.426 38 I N 1.080 121.538 120.570 -0.187 0.000 2.226 38 I HA -0.211 3.928 4.170 -0.051 0.000 0.245 38 I C 2.334 178.346 176.117 -0.175 0.000 1.100 38 I CA 0.781 61.972 61.300 -0.182 0.000 1.374 38 I CB -0.209 37.638 38.000 -0.254 0.000 1.057 38 I HN 0.120 nan 8.210 nan 0.000 0.413 39 I N 0.211 120.585 120.570 -0.326 0.000 2.286 39 I HA -0.242 3.897 4.170 -0.051 0.000 0.245 39 I C 2.349 178.394 176.117 -0.119 0.000 1.104 39 I CA 1.572 62.701 61.300 -0.285 0.000 1.397 39 I CB -0.289 37.403 38.000 -0.512 0.000 1.072 39 I HN 0.056 nan 8.210 nan 0.000 0.417 40 K N 0.560 120.886 120.400 -0.124 0.000 2.152 40 K HA -0.122 4.167 4.320 -0.051 0.000 0.206 40 K C 1.976 178.642 176.600 0.109 0.000 1.048 40 K CA 2.113 58.380 56.287 -0.034 0.000 0.933 40 K CB -0.253 32.224 32.500 -0.038 0.000 0.721 40 K HN 0.470 nan 8.250 nan 0.000 0.447 41 T N 0.625 115.229 114.554 0.084 0.000 2.851 41 T HA -0.034 4.285 4.350 -0.051 0.000 0.262 41 T C 1.982 176.832 174.700 0.251 0.000 1.043 41 T CA 1.062 63.242 62.100 0.133 0.000 1.140 41 T CB -0.141 68.668 68.868 -0.097 0.000 0.872 41 T HN 0.279 nan 8.240 nan 0.000 0.446 42 A N 0.627 123.550 122.820 0.171 0.000 1.978 42 A HA -0.134 4.156 4.320 -0.051 0.000 0.220 42 A C 2.056 179.793 177.584 0.255 0.000 1.170 42 A CA 1.452 53.612 52.037 0.205 0.000 0.636 42 A CB -1.046 17.999 19.000 0.075 0.000 0.810 42 A HN 0.586 nan 8.150 nan 0.000 0.448 43 Y N 0.069 120.408 120.300 0.066 0.000 2.333 43 Y HA -0.230 4.289 4.550 -0.052 0.000 0.290 43 Y C 2.210 178.117 175.900 0.011 0.000 1.144 43 Y CA 1.336 59.451 58.100 0.025 0.000 1.228 43 Y CB -0.431 38.023 38.460 -0.010 0.000 0.985 43 Y HN 0.396 nan 8.280 nan 0.000 0.542 44 C N -0.298 119.043 119.300 0.069 0.000 2.539 44 C HA 0.036 4.465 4.460 -0.051 0.000 0.271 44 C C 1.357 176.065 174.990 -0.471 0.000 1.412 44 C CA 0.367 59.256 59.018 -0.215 0.000 1.729 44 C CB -2.041 25.559 27.740 -0.234 0.000 1.739 44 C HN 0.481 nan 8.230 nan 0.000 0.570 45 F N -1.035 118.937 119.950 0.038 0.000 2.772 45 F HA 0.367 4.864 4.527 -0.051 0.000 0.316 45 F C 1.600 177.398 175.800 -0.005 0.000 1.114 45 F CA -0.317 57.716 58.000 0.055 0.000 1.191 45 F CB -0.441 38.625 39.000 0.109 0.000 1.065 45 F HN 0.067 nan 8.300 nan 0.000 0.534 46 I N 0.128 120.719 120.570 0.034 0.000 2.226 46 I HA -0.169 3.971 4.170 -0.051 0.000 0.245 46 I C 1.288 177.397 176.117 -0.013 0.000 1.100 46 I CA 1.322 62.605 61.300 -0.029 0.000 1.374 46 I CB -0.229 37.677 38.000 -0.157 0.000 1.057 46 I HN 0.118 nan 8.210 nan 0.000 0.413 47 T N -0.894 113.640 114.554 -0.035 0.000 2.895 47 T HA 0.402 4.721 4.350 -0.051 0.000 0.283 47 T C -2.557 172.175 174.700 0.052 0.000 1.014 47 T CA -2.300 59.799 62.100 -0.002 0.000 1.037 47 T CB 1.445 70.291 68.868 -0.036 0.000 1.006 47 T HN -0.155 nan 8.240 nan 0.000 0.468 48 P HA 0.242 nan 4.420 nan 0.000 0.265 48 P C -0.540 176.851 177.300 0.152 0.000 1.193 48 P CA 0.028 63.228 63.100 0.165 0.000 0.765 48 P CB 0.764 32.533 31.700 0.115 0.000 0.823 49 S N 1.723 117.594 115.700 0.284 0.000 2.546 49 S HA 0.513 4.952 4.470 -0.051 0.000 0.274 49 S C -0.325 174.518 174.600 0.405 0.000 1.121 49 S CA -0.572 57.730 58.200 0.170 0.000 0.887 49 S CB 1.046 64.148 63.200 -0.163 0.000 1.094 49 S HN 0.483 nan 8.310 nan 0.000 0.474 50 S N 3.143 119.005 115.700 0.270 0.000 2.614 50 S HA 0.262 4.701 4.470 -0.051 0.000 0.265 50 S C 0.905 175.766 174.600 0.435 0.000 1.303 50 S CA -0.236 58.185 58.200 0.369 0.000 1.000 50 S CB 0.195 63.521 63.200 0.209 0.000 0.935 50 S HN 0.913 nan 8.310 nan 0.000 0.551 51 Y N 2.387 122.897 120.300 0.350 0.000 2.053 51 Y HA -0.230 4.289 4.550 -0.052 0.000 0.277 51 Y C 2.853 178.791 175.900 0.063 0.000 1.159 51 Y CA 2.994 61.202 58.100 0.180 0.000 1.125 51 Y CB -1.326 37.027 38.460 -0.178 0.000 0.969 51 Y HN 0.946 nan 8.280 nan 0.000 0.492 52 T N -1.068 113.584 114.554 0.164 0.000 2.699 52 T HA -0.290 4.029 4.350 -0.051 0.000 0.268 52 T C 2.040 176.651 174.700 -0.149 0.000 1.036 52 T CA 1.718 63.814 62.100 -0.007 0.000 1.147 52 T CB -1.268 67.646 68.868 0.078 0.000 0.862 52 T HN 0.449 nan 8.240 nan 0.000 0.446 53 A N 1.990 124.760 122.820 -0.083 0.000 1.898 53 A HA 0.369 4.658 4.320 -0.051 0.000 0.216 53 A C 2.850 180.303 177.584 -0.218 0.000 1.181 53 A CA 1.882 53.847 52.037 -0.120 0.000 0.620 53 A CB -1.389 17.576 19.000 -0.058 0.000 0.819 53 A HN 0.794 nan 8.150 nan 0.000 0.442 54 A N -0.571 122.087 122.820 -0.270 0.000 1.972 54 A HA -0.003 4.286 4.320 -0.051 0.000 0.219 54 A C 2.101 179.353 177.584 -0.553 0.000 1.169 54 A CA 1.633 53.452 52.037 -0.364 0.000 0.635 54 A CB -0.560 18.144 19.000 -0.495 0.000 0.810 54 A HN 0.672 nan 8.150 nan 0.000 0.446 55 L N 0.107 120.779 121.223 -0.918 0.000 2.017 55 L HA -0.093 4.216 4.340 -0.051 0.000 0.208 55 L C 2.630 179.103 176.870 -0.660 0.000 1.073 55 L CA 2.983 57.023 54.840 -1.333 0.000 0.745 55 L CB -0.970 40.441 42.059 -1.079 0.000 0.894 55 L HN 0.499 nan 8.230 nan 0.000 0.432 56 E N -1.629 118.327 120.200 -0.407 0.000 2.150 56 E HA -0.191 4.129 4.350 -0.051 0.000 0.193 56 E C 2.108 178.590 176.600 -0.196 0.000 0.985 56 E CA 1.731 57.985 56.400 -0.243 0.000 0.814 56 E CB -1.531 28.067 29.700 -0.170 0.000 0.752 56 E HN 0.631 nan 8.360 nan 0.000 0.466 57 T N -0.041 114.389 114.554 -0.206 0.000 2.857 57 T HA 0.317 4.636 4.350 -0.051 0.000 0.266 57 T C 1.244 175.890 174.700 -0.091 0.000 1.048 57 T CA 0.722 62.745 62.100 -0.129 0.000 1.139 57 T CB -0.243 68.549 68.868 -0.126 0.000 0.874 57 T HN 0.636 nan 8.240 nan 0.000 0.455 58 A N 1.287 124.026 122.820 -0.135 0.000 2.363 58 A HA 0.574 4.864 4.320 -0.051 0.000 0.270 58 A C 0.554 178.103 177.584 -0.059 0.000 1.121 58 A CA -0.051 51.965 52.037 -0.035 0.000 0.800 58 A CB -0.265 18.801 19.000 0.110 0.000 1.052 58 A HN 0.507 nan 8.150 nan 0.000 0.493 59 N N 2.071 120.761 118.700 -0.016 0.000 3.322 59 N HA 0.515 5.225 4.740 -0.051 0.000 0.290 59 N C -0.399 175.112 175.510 0.001 0.000 1.297 59 N CA 0.292 53.328 53.050 -0.023 0.000 1.167 59 N CB -0.557 37.915 38.487 -0.025 0.000 1.434 59 N HN 0.984 nan 8.380 nan 0.000 0.526 60 I N -3.701 116.879 120.570 0.017 0.000 2.841 60 I HA 0.677 4.816 4.170 -0.051 0.000 0.298 60 I C -2.938 173.206 176.117 0.044 0.000 1.304 60 I CA -2.492 58.838 61.300 0.049 0.000 1.019 60 I CB 1.894 39.956 38.000 0.103 0.000 1.282 60 I HN -0.098 nan 8.210 nan 0.000 0.432 61 P HA 0.053 nan 4.420 nan 0.000 0.267 61 P C 0.527 177.874 177.300 0.079 0.000 1.201 61 P CA -0.085 63.039 63.100 0.040 0.000 0.775 61 P CB 0.621 32.345 31.700 0.041 0.000 0.854 62 E N 2.386 122.616 120.200 0.050 0.000 2.130 62 E HA -0.262 4.057 4.350 -0.051 0.000 0.196 62 E C 2.025 178.719 176.600 0.158 0.000 0.998 62 E CA 2.217 58.669 56.400 0.085 0.000 0.806 62 E CB -0.147 29.583 29.700 0.051 0.000 0.738 62 E HN 0.472 nan 8.360 nan 0.000 0.459 63 K N 1.186 121.654 120.400 0.112 0.000 2.002 63 K HA -0.181 4.108 4.320 -0.051 0.000 0.209 63 K C 1.819 178.494 176.600 0.124 0.000 1.048 63 K CA 1.956 58.307 56.287 0.106 0.000 0.930 63 K CB -1.014 31.527 32.500 0.068 0.000 0.714 63 K HN 0.102 nan 8.250 nan 0.000 0.438 64 D N -0.639 119.832 120.400 0.117 0.000 2.117 64 D HA -0.055 4.554 4.640 -0.051 0.000 0.197 64 D C 1.689 178.075 176.300 0.144 0.000 0.987 64 D CA 1.032 55.095 54.000 0.104 0.000 0.829 64 D CB -0.435 40.413 40.800 0.080 0.000 0.961 64 D HN 0.442 nan 8.370 nan 0.000 0.460 65 F N 1.107 121.094 119.950 0.062 0.000 2.134 65 F HA -0.231 4.266 4.527 -0.050 0.000 0.299 65 F C 2.542 178.456 175.800 0.189 0.000 1.097 65 F CA 1.469 59.518 58.000 0.082 0.000 1.264 65 F CB -0.219 38.774 39.000 -0.011 0.000 1.001 65 F HN -0.112 nan 8.300 nan 0.000 0.479 66 S N 0.257 116.186 115.700 0.382 0.000 2.359 66 S HA -0.224 4.215 4.470 -0.051 0.000 0.224 66 S C 2.032 176.778 174.600 0.243 0.000 1.035 66 S CA 1.791 60.219 58.200 0.381 0.000 1.018 66 S CB -0.527 62.850 63.200 0.295 0.000 0.876 66 S HN 0.483 nan 8.310 nan 0.000 0.448 67 N N 0.780 119.572 118.700 0.155 0.000 2.084 67 N HA -0.051 4.659 4.740 -0.051 0.000 0.190 67 N C 1.978 177.544 175.510 0.092 0.000 1.030 67 N CA 1.563 54.676 53.050 0.104 0.000 0.849 67 N CB -1.070 37.457 38.487 0.066 0.000 1.012 67 N HN 0.462 nan 8.380 nan 0.000 0.423 68 C N 0.322 119.646 119.300 0.039 0.000 2.440 68 C HA -0.032 4.397 4.460 -0.051 0.000 0.278 68 C C 2.516 177.520 174.990 0.022 0.000 1.295 68 C CA -0.203 58.821 59.018 0.009 0.000 1.738 68 C CB -1.438 26.256 27.740 -0.076 0.000 1.987 68 C HN 0.356 nan 8.230 nan 0.000 0.492 69 F N 2.493 122.318 119.950 -0.208 0.000 2.069 69 F HA -0.192 4.305 4.527 -0.050 0.000 0.298 69 F C 2.698 178.414 175.800 -0.140 0.000 1.113 69 F CA 2.809 60.673 58.000 -0.226 0.000 1.214 69 F CB -0.617 38.303 39.000 -0.134 0.000 0.978 69 F HN 0.142 nan 8.300 nan 0.000 0.474 70 R N 0.138 120.662 120.500 0.040 0.000 2.096 70 R HA -0.205 4.104 4.340 -0.051 0.000 0.235 70 R C 2.144 178.355 176.300 -0.150 0.000 1.127 70 R CA 1.766 57.823 56.100 -0.071 0.000 0.968 70 R CB -2.454 27.869 30.300 0.039 0.000 0.861 70 R HN 0.582 nan 8.270 nan 0.000 0.440 71 F N 1.116 120.960 119.950 -0.176 0.000 2.095 71 F HA -0.106 4.390 4.527 -0.051 0.000 0.298 71 F C 2.043 177.700 175.800 -0.238 0.000 1.104 71 F CA 1.928 59.827 58.000 -0.168 0.000 1.232 71 F CB -0.150 38.803 39.000 -0.078 0.000 0.987 71 F HN 0.141 nan 8.300 nan 0.000 0.475 72 L N 0.141 121.240 121.223 -0.205 0.000 2.044 72 L HA -0.182 4.127 4.340 -0.051 0.000 0.205 72 L C 2.614 179.172 176.870 -0.520 0.000 1.075 72 L CA 1.644 56.316 54.840 -0.281 0.000 0.747 72 L CB -0.783 41.173 42.059 -0.172 0.000 0.903 72 L HN 0.098 nan 8.230 nan 0.000 0.435 73 K N 0.633 120.636 120.400 -0.662 0.000 2.026 73 K HA -0.213 4.076 4.320 -0.051 0.000 0.208 73 K C 1.890 178.168 176.600 -0.537 0.000 1.048 73 K CA 1.653 57.579 56.287 -0.603 0.000 0.929 73 K CB 0.028 32.090 32.500 -0.729 0.000 0.713 73 K HN 0.303 nan 8.250 nan 0.000 0.439 74 E N -0.007 119.839 120.200 -0.591 0.000 2.268 74 E HA -0.081 4.239 4.350 -0.051 0.000 0.195 74 E C 1.212 177.143 176.600 -1.114 0.000 0.995 74 E CA 0.509 56.498 56.400 -0.686 0.000 0.836 74 E CB 0.124 29.548 29.700 -0.460 0.000 0.763 74 E HN 0.308 nan 8.360 nan 0.000 0.491 75 N N 0.009 118.010 118.700 -1.165 0.000 2.336 75 N HA -0.003 4.707 4.740 -0.051 0.000 0.189 75 N C -0.481 174.314 175.510 -1.192 0.000 1.113 75 N CA 0.214 52.415 53.050 -1.416 0.000 0.858 75 N CB 0.375 37.680 38.487 -1.971 0.000 0.970 75 N HN 0.058 nan 8.380 nan 0.000 0.471 76 F N -1.422 118.247 119.950 -0.469 0.000 3.069 76 F HA -0.260 4.236 4.527 -0.053 0.000 0.285 76 F C 0.829 176.662 175.800 0.054 0.000 0.827 76 F CA -0.117 57.775 58.000 -0.180 0.000 1.108 76 F CB -2.785 36.150 39.000 -0.107 0.000 1.252 76 F HN 0.011 nan 8.300 nan 0.000 0.483 77 F N 0.336 120.289 119.950 0.005 0.000 2.206 77 F HA 0.109 4.604 4.527 -0.054 0.000 0.298 77 F C 1.796 177.537 175.800 -0.100 0.000 1.090 77 F CA 0.611 58.601 58.000 -0.018 0.000 1.323 77 F CB -0.416 38.517 39.000 -0.111 0.000 1.028 77 F HN 0.133 nan 8.300 nan 0.000 0.492 78 I N 0.026 120.589 120.570 -0.013 0.000 2.460 78 I HA 0.565 4.704 4.170 -0.051 0.000 0.298 78 I C -0.428 175.680 176.117 -0.015 0.000 0.989 78 I CA -1.131 60.102 61.300 -0.113 0.000 1.173 78 I CB 1.901 39.642 38.000 -0.432 0.000 1.338 78 I HN -0.023 nan 8.210 nan 0.000 0.456 79 I N 1.989 122.608 120.570 0.081 0.000 2.892 79 I HA 0.700 4.839 4.170 -0.051 0.000 0.306 79 I C -2.801 173.312 176.117 -0.007 0.000 1.078 79 I CA -2.883 58.469 61.300 0.087 0.000 1.032 79 I CB 1.893 39.986 38.000 0.156 0.000 1.229 79 I HN 0.264 nan 8.210 nan 0.000 0.435 80 P HA 0.038 nan 4.420 nan 0.000 0.262 80 P C 0.969 178.082 177.300 -0.312 0.000 1.182 80 P CA 0.403 63.154 63.100 -0.582 0.000 0.761 80 P CB 0.825 31.965 31.700 -0.934 0.000 0.795 81 G N 2.940 111.622 108.800 -0.196 0.000 2.475 81 G HA2 -0.367 3.562 3.960 -0.051 0.000 0.220 81 G HA3 -0.367 3.562 3.960 -0.051 0.000 0.220 81 G C 1.581 176.486 174.900 0.008 0.000 1.125 81 G CA 1.121 46.199 45.100 -0.036 0.000 0.755 81 G HN 0.575 nan 8.290 nan 0.000 0.565 82 E N 0.192 120.386 120.200 -0.011 0.000 2.204 82 E HA -0.123 4.196 4.350 -0.051 0.000 0.195 82 E C 2.010 178.740 176.600 0.217 0.000 0.990 82 E CA 1.017 57.469 56.400 0.088 0.000 0.821 82 E CB -0.724 29.027 29.700 0.085 0.000 0.750 82 E HN 0.573 nan 8.360 nan 0.000 0.477 83 Y N 0.288 120.569 120.300 -0.031 0.000 2.616 83 Y HA 0.067 4.586 4.550 -0.051 0.000 0.296 83 Y C 2.071 177.965 175.900 -0.010 0.000 1.154 83 Y CA 0.631 58.708 58.100 -0.038 0.000 1.325 83 Y CB -0.653 37.794 38.460 -0.022 0.000 1.007 83 Y HN 0.371 nan 8.280 nan 0.000 0.542 84 N N 0.304 119.104 118.700 0.166 0.000 2.392 84 N HA -0.085 4.624 4.740 -0.051 0.000 0.177 84 N C 0.705 176.285 175.510 0.117 0.000 1.066 84 N CA 0.074 53.205 53.050 0.134 0.000 0.895 84 N CB -0.011 38.544 38.487 0.113 0.000 0.988 84 N HN 0.121 nan 8.380 nan 0.000 0.457 91 R N 1.984 122.290 120.500 -0.323 0.000 2.189 91 R HA -0.223 4.086 4.340 -0.051 0.000 0.252 91 R C 0.250 176.203 176.300 -0.578 0.000 1.134 91 R CA 2.244 58.034 56.100 -0.517 0.000 0.954 91 R CB -0.157 29.648 30.300 -0.825 0.000 0.890 91 R HN 0.604 nan 8.270 nan 0.000 0.443 92 Y N -0.235 119.817 120.300 -0.413 0.000 2.495 92 Y HA 0.253 4.770 4.550 -0.054 0.000 0.293 92 Y C 2.228 177.557 175.900 -0.951 0.000 1.186 92 Y CA 0.368 58.082 58.100 -0.642 0.000 1.266 92 Y CB -0.442 37.609 38.460 -0.681 0.000 1.101 92 Y HN 0.246 nan 8.280 nan 0.000 0.517 93 S N 1.388 116.789 115.700 -0.497 0.000 2.374 93 S HA -0.304 4.135 4.470 -0.051 0.000 0.227 93 S C 2.369 176.918 174.600 -0.085 0.000 1.037 93 S CA 2.447 60.493 58.200 -0.256 0.000 1.024 93 S CB -0.483 62.659 63.200 -0.098 0.000 0.861 93 S HN 0.523 nan 8.310 nan 0.000 0.456 94 R N 0.938 121.381 120.500 -0.095 0.000 2.161 94 R HA 0.132 4.442 4.340 -0.051 0.000 0.213 94 R C 1.983 178.244 176.300 -0.064 0.000 1.055 94 R CA 1.192 57.272 56.100 -0.034 0.000 0.996 94 R CB -1.299 28.979 30.300 -0.037 0.000 0.901 94 R HN 0.618 nan 8.270 nan 0.000 0.456 95 N N 0.235 118.850 118.700 -0.142 0.000 2.244 95 N HA -0.054 4.656 4.740 -0.051 0.000 0.183 95 N C 1.300 176.605 175.510 -0.341 0.000 1.016 95 N CA 1.139 54.001 53.050 -0.314 0.000 0.866 95 N CB -0.250 38.111 38.487 -0.210 0.000 0.980 95 N HN 0.372 nan 8.380 nan 0.000 0.430 96 F N 1.209 121.047 119.950 -0.186 0.000 2.186 96 F HA 0.038 4.534 4.527 -0.052 0.000 0.299 96 F C 2.189 177.959 175.800 -0.049 0.000 1.090 96 F CA 0.307 58.276 58.000 -0.052 0.000 1.307 96 F CB -0.913 38.135 39.000 0.080 0.000 1.019 96 F HN 0.006 nan 8.300 nan 0.000 0.489 97 L N -1.123 120.203 121.223 0.171 0.000 2.093 97 L HA -0.229 4.080 4.340 -0.051 0.000 0.208 97 L C 2.498 179.335 176.870 -0.055 0.000 1.085 97 L CA 1.471 56.412 54.840 0.168 0.000 0.755 97 L CB -0.904 41.299 42.059 0.239 0.000 0.904 97 L HN 0.170 nan 8.230 nan 0.000 0.435 98 H N -0.163 118.790 119.070 -0.194 0.000 2.290 98 H HA -0.250 4.278 4.556 -0.046 0.000 0.298 98 H C 2.154 177.397 175.328 -0.142 0.000 1.087 98 H CA 2.309 58.231 56.048 -0.211 0.000 1.291 98 H CB -0.207 29.397 29.762 -0.264 0.000 1.369 98 H HN 0.178 nan 8.280 nan 0.000 0.492 99 Y N 0.801 120.965 120.300 -0.228 0.000 2.181 99 Y HA -0.191 4.328 4.550 -0.051 0.000 0.288 99 Y C 2.848 178.584 175.900 -0.274 0.000 1.146 99 Y CA 1.353 59.180 58.100 -0.455 0.000 1.164 99 Y CB -1.016 37.172 38.460 -0.453 0.000 0.982 99 Y HN 0.383 nan 8.280 nan 0.000 0.515 100 Q N -0.147 119.635 119.800 -0.030 0.000 2.096 100 Q HA -0.199 4.110 4.340 -0.051 0.000 0.204 100 Q C 2.403 178.353 176.000 -0.083 0.000 0.982 100 Q CA 2.172 58.000 55.803 0.041 0.000 0.850 100 Q CB -0.374 28.514 28.738 0.251 0.000 0.901 100 Q HN 0.593 nan 8.270 nan 0.000 0.422 101 S N -0.883 114.554 115.700 -0.440 0.000 2.507 101 S HA -0.123 4.316 4.470 -0.051 0.000 0.235 101 S C 1.140 175.460 174.600 -0.467 0.000 0.988 101 S CA 0.655 58.436 58.200 -0.698 0.000 0.944 101 S CB -0.151 62.359 63.200 -1.149 0.000 0.762 101 S HN 0.398 nan 8.310 nan 0.000 0.526 102 Y N 1.353 121.485 120.300 -0.281 0.000 2.485 102 Y HA 0.428 4.946 4.550 -0.055 0.000 0.260 102 Y C 1.747 177.102 175.900 -0.907 0.000 1.173 102 Y CA -0.135 57.793 58.100 -0.288 0.000 1.252 102 Y CB 0.336 38.767 38.460 -0.047 0.000 1.123 102 Y HN 0.398 nan 8.280 nan 0.000 0.524 103 G N 0.319 108.510 108.800 -1.014 0.000 2.143 103 G HA2 -0.201 3.728 3.960 -0.051 0.000 0.248 103 G HA3 -0.201 3.728 3.960 -0.051 0.000 0.248 103 G C 0.230 174.884 174.900 -0.411 0.000 0.991 103 G CA 0.064 44.383 45.100 -1.302 0.000 0.689 103 G HN 0.588 nan 8.290 nan 0.000 0.522 104 A N -0.522 122.149 122.820 -0.248 0.000 2.282 104 A HA 0.724 5.013 4.320 -0.051 0.000 0.319 104 A C 0.359 177.669 177.584 -0.458 0.000 1.121 104 A CA -0.239 51.653 52.037 -0.241 0.000 0.836 104 A CB 0.683 19.560 19.000 -0.205 0.000 1.146 104 A HN 0.507 nan 8.150 nan 0.000 0.494 105 N N 1.041 119.257 118.700 -0.806 0.000 2.406 105 N HA 0.274 4.984 4.740 -0.051 0.000 0.251 105 N C -2.051 173.072 175.510 -0.644 0.000 1.069 105 N CA -2.096 50.249 53.050 -1.175 0.000 0.947 105 N CB 1.132 38.948 38.487 -1.118 0.000 1.111 105 N HN 0.138 nan 8.380 nan 0.000 0.497 106 P HA -0.146 nan 4.420 nan 0.000 0.215 106 P C 1.386 178.256 177.300 -0.716 0.000 1.153 106 P CA 0.800 63.562 63.100 -0.563 0.000 0.853 106 P CB 0.388 31.599 31.700 -0.815 0.000 0.788 107 V N -0.660 118.852 119.914 -0.670 0.000 2.392 107 V HA -0.220 3.869 4.120 -0.051 0.000 0.249 107 V C 2.416 178.335 176.094 -0.291 0.000 1.059 107 V CA 1.596 63.647 62.300 -0.414 0.000 1.051 107 V CB -1.187 30.477 31.823 -0.265 0.000 0.658 107 V HN 0.089 nan 8.190 nan 0.000 0.455 108 L N -0.856 120.170 121.223 -0.327 0.000 2.109 108 L HA -0.085 4.224 4.340 -0.051 0.000 0.207 108 L C 2.466 179.167 176.870 -0.281 0.000 1.086 108 L CA 0.802 55.485 54.840 -0.262 0.000 0.760 108 L CB -0.594 41.312 42.059 -0.256 0.000 0.910 108 L HN 0.185 nan 8.230 nan 0.000 0.437 109 V N -0.282 119.395 119.914 -0.394 0.000 2.255 109 V HA -0.326 3.763 4.120 -0.051 0.000 0.247 109 V C 2.503 178.367 176.094 -0.384 0.000 1.051 109 V CA 1.922 63.932 62.300 -0.482 0.000 1.018 109 V CB -0.503 30.740 31.823 -0.967 0.000 0.641 109 V HN 0.415 nan 8.190 nan 0.000 0.445 110 Q N 0.308 119.918 119.800 -0.316 0.000 2.135 110 Q HA -0.254 4.055 4.340 -0.051 0.000 0.204 110 Q C 1.808 177.725 176.000 -0.138 0.000 0.981 110 Q CA 2.336 58.049 55.803 -0.150 0.000 0.856 110 Q CB -0.606 28.176 28.738 0.074 0.000 0.902 110 Q HN 0.759 nan 8.270 nan 0.000 0.425 111 D N -0.720 119.602 120.400 -0.129 0.000 2.144 111 D HA -0.141 4.468 4.640 -0.051 0.000 0.199 111 D C 1.431 177.670 176.300 -0.100 0.000 0.984 111 D CA 1.250 55.193 54.000 -0.095 0.000 0.834 111 D CB 0.126 40.872 40.800 -0.090 0.000 0.955 111 D HN 0.215 nan 8.370 nan 0.000 0.465 112 K N -0.311 120.011 120.400 -0.131 0.000 2.097 112 K HA -0.089 4.201 4.320 -0.051 0.000 0.206 112 K C 2.252 178.791 176.600 -0.101 0.000 1.049 112 K CA 0.778 56.992 56.287 -0.121 0.000 0.933 112 K CB -0.105 32.305 32.500 -0.149 0.000 0.717 112 K HN 0.262 nan 8.250 nan 0.000 0.442 113 L N 1.249 122.404 121.223 -0.113 0.000 2.005 113 L HA -0.178 4.132 4.340 -0.051 0.000 0.207 113 L C 2.670 179.501 176.870 -0.065 0.000 1.072 113 L CA 1.214 56.003 54.840 -0.085 0.000 0.744 113 L CB -0.510 41.482 42.059 -0.111 0.000 0.895 113 L HN 0.158 nan 8.230 nan 0.000 0.433 114 K N 0.441 120.794 120.400 -0.079 0.000 2.113 114 K HA -0.210 4.079 4.320 -0.051 0.000 0.208 114 K C 1.333 177.921 176.600 -0.021 0.000 1.047 114 K CA 1.559 57.821 56.287 -0.042 0.000 0.928 114 K CB -0.112 32.369 32.500 -0.032 0.000 0.716 114 K HN 0.366 nan 8.250 nan 0.000 0.446 115 N N 0.278 118.959 118.700 -0.032 0.000 2.370 115 N HA 0.045 4.754 4.740 -0.051 0.000 0.198 115 N C -0.326 175.176 175.510 -0.013 0.000 1.156 115 N CA 0.172 53.209 53.050 -0.022 0.000 0.839 115 N CB 0.654 39.122 38.487 -0.032 0.000 0.989 115 N HN 0.170 nan 8.380 nan 0.000 0.468 116 A N 0.781 123.596 122.820 -0.008 0.000 2.306 116 A HA 0.566 4.855 4.320 -0.051 0.000 0.330 116 A C -0.187 177.418 177.584 0.036 0.000 1.146 116 A CA -0.540 51.504 52.037 0.011 0.000 0.827 116 A CB 1.222 20.226 19.000 0.007 0.000 1.178 116 A HN 0.046 nan 8.150 nan 0.000 0.490 117 K N 0.824 121.259 120.400 0.059 0.000 2.292 117 K HA 0.629 4.918 4.320 -0.051 0.000 0.257 117 K C -1.495 175.171 176.600 0.110 0.000 0.940 117 K CA -0.634 55.698 56.287 0.075 0.000 0.811 117 K CB 2.305 34.852 32.500 0.079 0.000 1.120 117 K HN 0.303 nan 8.250 nan 0.000 0.428 118 V N 2.855 122.828 119.914 0.099 0.000 2.540 118 V HA 0.235 4.324 4.120 -0.051 0.000 0.302 118 V C -0.393 175.751 176.094 0.083 0.000 1.035 118 V CA -1.019 61.355 62.300 0.123 0.000 0.873 118 V CB 1.995 33.882 31.823 0.107 0.000 0.992 118 V HN 0.515 nan 8.190 nan 0.000 0.428 119 V N 5.914 125.885 119.914 0.094 0.000 2.432 119 V HA 0.371 4.460 4.120 -0.051 0.000 0.275 119 V C 0.058 176.113 176.094 -0.065 0.000 1.043 119 V CA -0.337 61.920 62.300 -0.072 0.000 0.925 119 V CB 1.491 33.101 31.823 -0.356 0.000 0.985 119 V HN 0.575 nan 8.190 nan 0.000 0.466 120 I N 6.546 127.065 120.570 -0.085 0.000 2.310 120 I HA 0.218 4.357 4.170 -0.051 0.000 0.287 120 I C -0.191 175.853 176.117 -0.120 0.000 1.073 120 I CA -0.388 60.875 61.300 -0.062 0.000 1.216 120 I CB 1.124 39.108 38.000 -0.025 0.000 1.415 120 I HN 0.408 nan 8.210 nan 0.000 0.480 121 L N 6.866 127.998 121.223 -0.153 0.000 2.358 121 L HA 0.629 4.939 4.340 -0.051 0.000 0.274 121 L C 0.361 177.165 176.870 -0.110 0.000 1.136 121 L CA 0.293 55.011 54.840 -0.203 0.000 0.970 121 L CB -0.037 41.837 42.059 -0.308 0.000 1.314 121 L HN 0.768 nan 8.230 nan 0.000 0.427 122 G N 2.838 111.591 108.800 -0.079 0.000 3.400 122 G HA2 -0.113 3.816 3.960 -0.051 0.000 0.679 122 G HA3 -0.113 3.816 3.960 -0.051 0.000 0.679 122 G C -0.295 174.601 174.900 -0.007 0.000 1.239 122 G CA -0.470 44.608 45.100 -0.035 0.000 1.049 122 G HN 0.485 nan 8.290 nan 0.000 0.539 123 C N 3.224 122.538 119.300 0.023 0.000 2.638 123 C HA 0.647 5.076 4.460 -0.051 0.000 0.282 123 C C 1.852 176.894 174.990 0.087 0.000 1.473 123 C CA 0.255 59.304 59.018 0.053 0.000 1.781 123 C CB -0.789 27.001 27.740 0.083 0.000 2.780 123 C HN 1.148 nan 8.230 nan 0.000 0.531 124 G N 0.575 109.415 108.800 0.067 0.000 2.783 124 G HA2 0.422 4.352 3.960 -0.051 0.000 0.182 124 G HA3 0.422 4.352 3.960 -0.051 0.000 0.182 124 G C 1.342 176.260 174.900 0.031 0.000 1.516 124 G CA 0.621 45.767 45.100 0.077 0.000 1.079 124 G HN 0.361 nan 8.290 nan 0.000 0.573 125 G N -0.251 108.594 108.800 0.075 0.000 2.491 125 G HA2 -0.195 3.734 3.960 -0.051 0.000 0.218 125 G HA3 -0.195 3.734 3.960 -0.051 0.000 0.218 125 G C 1.604 176.578 174.900 0.123 0.000 1.180 125 G CA 1.188 46.344 45.100 0.094 0.000 0.774 125 G HN 0.339 nan 8.290 nan 0.000 0.562 126 I N 1.475 122.113 120.570 0.113 0.000 2.233 126 I HA -0.040 4.099 4.170 -0.051 0.000 0.243 126 I C 3.120 179.279 176.117 0.071 0.000 1.093 126 I CA 1.359 62.717 61.300 0.097 0.000 1.380 126 I CB -1.588 36.455 38.000 0.072 0.000 1.067 126 I HN 0.254 nan 8.210 nan 0.000 0.413 127 G N 1.353 110.175 108.800 0.036 0.000 2.446 127 G HA2 -0.280 3.649 3.960 -0.051 0.000 0.217 127 G HA3 -0.280 3.649 3.960 -0.051 0.000 0.217 127 G C 1.520 176.408 174.900 -0.020 0.000 1.168 127 G CA 0.674 45.781 45.100 0.011 0.000 0.771 127 G HN 0.381 nan 8.290 nan 0.000 0.551 128 N N -0.161 118.496 118.700 -0.071 0.000 2.018 128 N HA -0.161 4.549 4.740 -0.051 0.000 0.196 128 N C 1.944 177.348 175.510 -0.177 0.000 1.043 128 N CA 1.418 54.352 53.050 -0.195 0.000 0.856 128 N CB -0.355 37.927 38.487 -0.342 0.000 1.042 128 N HN 0.376 nan 8.380 nan 0.000 0.423 129 H N 0.252 119.267 119.070 -0.091 0.000 2.395 129 H HA -0.007 4.540 4.556 -0.014 0.000 0.299 129 H C 2.283 177.585 175.328 -0.044 0.000 1.070 129 H CA 0.776 56.783 56.048 -0.068 0.000 1.356 129 H CB 0.061 29.787 29.762 -0.060 0.000 1.401 129 H HN 0.034 nan 8.280 nan 0.000 0.524 130 V N 1.145 121.107 119.914 0.081 0.000 2.270 130 V HA -0.251 3.838 4.120 -0.051 0.000 0.245 130 V C 2.775 178.883 176.094 0.023 0.000 1.043 130 V CA 1.991 64.318 62.300 0.046 0.000 1.014 130 V CB -0.681 31.169 31.823 0.046 0.000 0.645 130 V HN 0.531 nan 8.190 nan 0.000 0.447 131 S N -0.389 115.313 115.700 0.004 0.000 2.383 131 S HA -0.195 4.244 4.470 -0.051 0.000 0.229 131 S C 2.021 176.615 174.600 -0.010 0.000 1.030 131 S CA 1.771 59.970 58.200 -0.001 0.000 1.002 131 S CB -0.636 62.558 63.200 -0.010 0.000 0.829 131 S HN 0.312 nan 8.310 nan 0.000 0.467 132 V N 1.757 121.647 119.914 -0.041 0.000 2.358 132 V HA -0.055 4.034 4.120 -0.051 0.000 0.246 132 V C 2.246 178.334 176.094 -0.010 0.000 1.047 132 V CA 1.700 63.974 62.300 -0.043 0.000 1.035 132 V CB -0.566 31.196 31.823 -0.102 0.000 0.658 132 V HN 0.608 nan 8.190 nan 0.000 0.452 133 I N -0.383 120.188 120.570 0.002 0.000 2.127 133 I HA -0.294 3.845 4.170 -0.051 0.000 0.241 133 I C 2.385 178.525 176.117 0.037 0.000 1.075 133 I CA 1.921 63.233 61.300 0.019 0.000 1.334 133 I CB -0.452 37.561 38.000 0.022 0.000 1.040 133 I HN 0.271 nan 8.210 nan 0.000 0.405 134 L N 0.553 121.800 121.223 0.039 0.000 2.012 134 L HA -0.254 4.055 4.340 -0.051 0.000 0.210 134 L C 2.874 179.776 176.870 0.054 0.000 1.073 134 L CA 1.593 56.463 54.840 0.050 0.000 0.748 134 L CB -0.875 41.214 42.059 0.049 0.000 0.891 134 L HN 0.297 nan 8.230 nan 0.000 0.431 135 A N 0.177 123.025 122.820 0.047 0.000 1.898 135 A HA -0.187 4.102 4.320 -0.051 0.000 0.216 135 A C 2.370 180.012 177.584 0.096 0.000 1.181 135 A CA 2.145 54.217 52.037 0.058 0.000 0.620 135 A CB -0.885 18.136 19.000 0.036 0.000 0.819 135 A HN 0.530 nan 8.150 nan 0.000 0.442 136 T N -3.720 110.885 114.554 0.085 0.000 3.085 136 T HA 0.048 4.367 4.350 -0.051 0.000 0.263 136 T C 1.620 176.456 174.700 0.227 0.000 1.127 136 T CA 1.329 63.498 62.100 0.116 0.000 1.103 136 T CB -0.102 68.794 68.868 0.046 0.000 0.921 136 T HN 0.188 nan 8.240 nan 0.000 0.510 137 S N 0.537 116.336 115.700 0.165 0.000 2.562 137 S HA 0.410 4.850 4.470 -0.051 0.000 0.221 137 S C 1.664 176.246 174.600 -0.030 0.000 0.975 137 S CA 0.403 58.687 58.200 0.140 0.000 0.918 137 S CB -0.285 62.972 63.200 0.094 0.000 0.772 137 S HN 0.986 nan 8.310 nan 0.000 0.531 138 G N 1.562 110.404 108.800 0.070 0.000 2.130 138 G HA2 -0.186 3.744 3.960 -0.051 0.000 0.216 138 G HA3 -0.186 3.744 3.960 -0.051 0.000 0.216 138 G C 0.024 174.887 174.900 -0.061 0.000 0.999 138 G CA -0.559 44.499 45.100 -0.070 0.000 0.686 138 G HN 0.397 nan 8.290 nan 0.000 0.515 139 I N 1.682 122.250 120.570 -0.003 0.000 2.742 139 I HA 0.091 4.231 4.170 -0.051 0.000 0.287 139 I C 2.008 178.138 176.117 0.022 0.000 1.186 139 I CA 1.446 62.752 61.300 0.009 0.000 1.417 139 I CB 0.474 38.495 38.000 0.035 0.000 1.377 139 I HN 0.178 nan 8.210 nan 0.000 0.556 140 G N 6.015 114.823 108.800 0.014 0.000 2.408 140 G HA2 -0.158 3.771 3.960 -0.051 0.000 0.217 140 G HA3 -0.158 3.771 3.960 -0.051 0.000 0.217 140 G C 0.604 175.523 174.900 0.030 0.000 1.150 140 G CA 0.281 45.395 45.100 0.023 0.000 0.776 140 G HN 0.697 nan 8.290 nan 0.000 0.542 141 E N -0.684 119.535 120.200 0.032 0.000 2.278 141 E HA 0.555 4.874 4.350 -0.051 0.000 0.272 141 E C -1.509 175.113 176.600 0.035 0.000 0.890 141 E CA -0.705 55.714 56.400 0.032 0.000 0.770 141 E CB 1.553 31.272 29.700 0.032 0.000 1.212 141 E HN 0.036 nan 8.360 nan 0.000 0.415 142 I N 5.598 126.186 120.570 0.029 0.000 2.466 142 I HA 0.368 4.507 4.170 -0.051 0.000 0.289 142 I C -0.688 175.435 176.117 0.010 0.000 1.026 142 I CA -0.900 60.415 61.300 0.025 0.000 1.078 142 I CB 1.750 39.764 38.000 0.024 0.000 1.249 142 I HN 0.531 nan 8.210 nan 0.000 0.429 143 I N 7.145 127.714 120.570 -0.002 0.000 2.328 143 I HA 0.307 4.446 4.170 -0.051 0.000 0.287 143 I C -0.406 175.680 176.117 -0.052 0.000 1.012 143 I CA -0.330 60.953 61.300 -0.027 0.000 1.195 143 I CB 0.937 38.914 38.000 -0.039 0.000 1.350 143 I HN 0.279 nan 8.210 nan 0.000 0.464 144 L N 7.564 128.763 121.223 -0.040 0.000 2.260 144 L HA 0.498 4.807 4.340 -0.051 0.000 0.289 144 L C -0.323 176.511 176.870 -0.061 0.000 1.057 144 L CA -0.217 54.599 54.840 -0.040 0.000 0.811 144 L CB 0.489 42.543 42.059 -0.009 0.000 1.184 144 L HN 0.485 nan 8.230 nan 0.000 0.429 145 I N 3.526 124.044 120.570 -0.087 0.000 2.411 145 I HA 0.470 4.609 4.170 -0.051 0.000 0.284 145 I C -0.848 175.223 176.117 -0.077 0.000 1.012 145 I CA -0.202 61.033 61.300 -0.108 0.000 1.119 145 I CB 1.575 39.462 38.000 -0.190 0.000 1.261 145 I HN 0.595 nan 8.210 nan 0.000 0.448 146 D N 4.303 124.672 120.400 -0.051 0.000 2.722 146 D HA 0.089 4.698 4.640 -0.051 0.000 0.231 146 D C -0.971 175.316 176.300 -0.023 0.000 1.218 146 D CA -0.319 53.665 54.000 -0.026 0.000 0.753 146 D CB 1.990 42.794 40.800 0.007 0.000 1.471 146 D HN 0.421 nan 8.370 nan 0.000 0.455 147 N N 1.312 120.001 118.700 -0.017 0.000 2.200 147 N HA 0.126 4.836 4.740 -0.051 0.000 0.224 147 N C -1.112 174.391 175.510 -0.012 0.000 1.179 147 N CA -0.112 52.928 53.050 -0.017 0.000 0.877 147 N CB 0.465 38.942 38.487 -0.018 0.000 1.072 147 N HN 0.250 nan 8.380 nan 0.000 0.519 148 D N 0.455 120.852 120.400 -0.004 0.000 2.253 148 D HA 0.245 4.854 4.640 -0.051 0.000 0.249 148 D C -0.065 176.218 176.300 -0.028 0.000 1.049 148 D CA 0.050 54.048 54.000 -0.003 0.000 0.929 148 D CB 1.081 41.892 40.800 0.020 0.000 1.176 148 D HN 0.092 nan 8.370 nan 0.000 0.437 149 Q N 0.235 120.012 119.800 -0.039 0.000 2.214 149 Q HA 0.505 4.814 4.340 -0.051 0.000 0.251 149 Q C -0.221 175.720 176.000 -0.098 0.000 0.936 149 Q CA -0.486 55.270 55.803 -0.079 0.000 0.894 149 Q CB 1.686 30.386 28.738 -0.063 0.000 1.252 149 Q HN 0.372 nan 8.270 nan 0.000 0.448 150 I N 1.872 122.325 120.570 -0.195 0.000 2.556 150 I HA 0.051 4.191 4.170 -0.051 0.000 0.284 150 I C 0.172 176.227 176.117 -0.103 0.000 1.114 150 I CA 0.278 61.436 61.300 -0.238 0.000 1.418 150 I CB 0.601 38.294 38.000 -0.511 0.000 1.394 150 I HN 0.523 nan 8.210 nan 0.000 0.552 151 E N 3.911 124.096 120.200 -0.026 0.000 2.263 151 E HA 0.145 4.464 4.350 -0.051 0.000 0.264 151 E C 0.596 177.210 176.600 0.023 0.000 0.923 151 E CA -0.672 55.727 56.400 -0.003 0.000 0.802 151 E CB 0.985 30.692 29.700 0.012 0.000 1.228 151 E HN 0.606 nan 8.360 nan 0.000 0.417 152 N N 0.544 119.253 118.700 0.015 0.000 2.348 152 N HA -0.201 4.508 4.740 -0.051 0.000 0.185 152 N C 1.368 176.900 175.510 0.038 0.000 1.019 152 N CA 1.717 54.782 53.050 0.025 0.000 0.880 152 N CB -0.429 38.067 38.487 0.014 0.000 0.965 152 N HN 0.420 nan 8.380 nan 0.000 0.437 153 T N -0.154 114.422 114.554 0.037 0.000 3.055 153 T HA 0.085 4.404 4.350 -0.051 0.000 0.265 153 T C 1.177 175.913 174.700 0.060 0.000 1.111 153 T CA 0.820 62.944 62.100 0.040 0.000 1.118 153 T CB -0.555 68.331 68.868 0.029 0.000 0.909 153 T HN 0.432 nan 8.240 nan 0.000 0.501 154 N N 0.343 119.098 118.700 0.092 0.000 2.459 154 N HA 0.099 4.808 4.740 -0.051 0.000 0.181 154 N C 1.550 177.133 175.510 0.122 0.000 1.046 154 N CA 0.569 53.702 53.050 0.139 0.000 0.904 154 N CB -0.086 38.563 38.487 0.271 0.000 0.964 154 N HN 0.386 nan 8.380 nan 0.000 0.444 155 L N -0.213 121.071 121.223 0.102 0.000 2.291 155 L HA -0.058 4.251 4.340 -0.051 0.000 0.214 155 L C 2.434 179.331 176.870 0.044 0.000 1.120 155 L CA 0.700 55.594 54.840 0.090 0.000 0.799 155 L CB -0.610 41.497 42.059 0.081 0.000 0.925 155 L HN 0.189 nan 8.230 nan 0.000 0.446 156 T N 0.528 115.102 114.554 0.033 0.000 2.822 156 T HA -0.195 4.124 4.350 -0.051 0.000 0.270 156 T C 1.787 176.480 174.700 -0.011 0.000 1.064 156 T CA 1.893 63.999 62.100 0.010 0.000 1.131 156 T CB 0.026 68.901 68.868 0.012 0.000 0.858 156 T HN 0.589 nan 8.240 nan 0.000 0.483 157 R N -1.172 119.329 120.500 0.002 0.000 2.636 157 R HA 0.203 4.513 4.340 -0.051 0.000 0.259 157 R C 0.249 176.572 176.300 0.040 0.000 0.970 157 R CA -0.274 55.833 56.100 0.011 0.000 1.107 157 R CB 0.183 30.467 30.300 -0.027 0.000 1.687 157 R HN 0.272 nan 8.270 nan 0.000 0.527 158 Q N 2.176 121.947 119.800 -0.048 0.000 2.681 158 Q HA 0.188 4.497 4.340 -0.051 0.000 0.222 158 Q C 0.788 176.572 176.000 -0.359 0.000 1.258 158 Q CA -0.252 55.386 55.803 -0.275 0.000 1.014 158 Q CB 1.925 30.462 28.738 -0.334 0.000 1.384 158 Q HN 0.018 nan 8.270 nan 0.000 0.570 159 V N 2.855 122.584 119.914 -0.308 0.000 2.720 159 V HA -0.227 3.862 4.120 -0.051 0.000 0.256 159 V C 1.437 177.385 176.094 -0.243 0.000 1.082 159 V CA 1.714 63.862 62.300 -0.253 0.000 1.101 159 V CB -0.032 31.560 31.823 -0.385 0.000 0.693 159 V HN 0.734 nan 8.190 nan 0.000 0.479 160 L N -1.417 119.590 121.223 -0.359 0.000 2.418 160 L HA 0.141 4.450 4.340 -0.051 0.000 0.218 160 L C 0.691 177.607 176.870 0.077 0.000 1.125 160 L CA 0.264 54.998 54.840 -0.177 0.000 0.835 160 L CB -0.276 41.674 42.059 -0.182 0.000 0.953 160 L HN 0.204 nan 8.230 nan 0.000 0.454 161 F N -0.938 118.989 119.950 -0.039 0.000 2.379 161 F HA 0.316 4.818 4.527 -0.041 0.000 0.332 161 F C 0.774 176.563 175.800 -0.020 0.000 1.096 161 F CA -0.640 57.345 58.000 -0.024 0.000 1.105 161 F CB 1.486 40.476 39.000 -0.016 0.000 1.189 161 F HN -0.217 nan 8.300 nan 0.000 0.515 162 S N 0.594 116.405 115.700 0.184 0.000 2.634 162 S HA 0.199 4.639 4.470 -0.051 0.000 0.296 162 S C 0.670 175.301 174.600 0.052 0.000 1.104 162 S CA -0.684 57.569 58.200 0.088 0.000 0.920 162 S CB 1.684 64.917 63.200 0.055 0.000 1.111 162 S HN 0.711 nan 8.310 nan 0.000 0.493 163 E N 0.796 121.016 120.200 0.033 0.000 2.160 163 E HA -0.180 4.139 4.350 -0.051 0.000 0.195 163 E C 0.451 177.050 176.600 -0.002 0.000 0.991 163 E CA 1.212 57.622 56.400 0.015 0.000 0.810 163 E CB -0.013 29.694 29.700 0.012 0.000 0.742 163 E HN 0.489 nan 8.360 nan 0.000 0.466 164 D N 0.624 121.023 120.400 -0.002 0.000 2.310 164 D HA -0.093 4.516 4.640 -0.051 0.000 0.212 164 D C 0.951 177.233 176.300 -0.031 0.000 0.965 164 D CA 0.761 54.753 54.000 -0.013 0.000 0.879 164 D CB -0.061 40.735 40.800 -0.007 0.000 0.921 164 D HN 0.141 nan 8.370 nan 0.000 0.510 165 D N -0.175 120.199 120.400 -0.043 0.000 2.350 165 D HA 0.004 4.613 4.640 -0.051 0.000 0.213 165 D C 0.358 176.575 176.300 -0.138 0.000 1.031 165 D CA 0.013 53.954 54.000 -0.098 0.000 0.861 165 D CB 0.739 41.465 40.800 -0.124 0.000 0.926 165 D HN -0.000 nan 8.370 nan 0.000 0.520 166 V N 0.782 120.642 119.914 -0.090 0.000 2.493 166 V HA 0.313 4.402 4.120 -0.051 0.000 0.292 166 V C 1.636 177.679 176.094 -0.085 0.000 1.016 166 V CA 1.335 63.583 62.300 -0.087 0.000 1.097 166 V CB 0.564 32.361 31.823 -0.042 0.000 0.947 166 V HN 0.497 nan 8.190 nan 0.000 0.479 167 G N 4.476 113.215 108.800 -0.101 0.000 2.278 167 G HA2 -0.181 3.749 3.960 -0.051 0.000 0.210 167 G HA3 -0.181 3.749 3.960 -0.051 0.000 0.210 167 G C 0.281 175.124 174.900 -0.094 0.000 1.000 167 G CA -0.061 44.991 45.100 -0.080 0.000 0.635 167 G HN 0.593 nan 8.290 nan 0.000 0.495 168 K N 0.902 121.226 120.400 -0.127 0.000 2.102 168 K HA 0.442 4.731 4.320 -0.051 0.000 0.244 168 K C -0.018 176.489 176.600 -0.156 0.000 1.021 168 K CA -0.689 55.522 56.287 -0.126 0.000 0.913 168 K CB 0.329 32.752 32.500 -0.129 0.000 1.062 168 K HN 0.156 nan 8.250 nan 0.000 0.485 169 N N 1.913 120.541 118.700 -0.119 0.000 2.520 169 N HA 0.006 4.716 4.740 -0.051 0.000 0.273 169 N C 0.560 175.986 175.510 -0.139 0.000 1.155 169 N CA 0.142 53.129 53.050 -0.106 0.000 0.967 169 N CB 1.017 39.468 38.487 -0.061 0.000 1.092 169 N HN 0.432 nan 8.380 nan 0.000 0.457 170 K N 0.626 120.950 120.400 -0.127 0.000 2.032 170 K HA -0.170 4.119 4.320 -0.051 0.000 0.209 170 K C 1.924 178.564 176.600 0.067 0.000 1.048 170 K CA 1.965 58.216 56.287 -0.061 0.000 0.927 170 K CB -0.315 32.268 32.500 0.138 0.000 0.712 170 K HN 0.712 nan 8.250 nan 0.000 0.441 171 T N -0.306 114.270 114.554 0.037 0.000 2.699 171 T HA -0.256 4.063 4.350 -0.051 0.000 0.268 171 T C 1.928 176.644 174.700 0.026 0.000 1.036 171 T CA 1.710 63.831 62.100 0.034 0.000 1.147 171 T CB -0.312 68.559 68.868 0.005 0.000 0.862 171 T HN 0.421 nan 8.240 nan 0.000 0.446 172 E N 0.710 120.909 120.200 -0.002 0.000 2.072 172 E HA -0.117 4.202 4.350 -0.051 0.000 0.191 172 E C 2.224 178.827 176.600 0.005 0.000 0.985 172 E CA 1.327 57.722 56.400 -0.008 0.000 0.801 172 E CB -0.174 29.509 29.700 -0.028 0.000 0.750 172 E HN 0.483 nan 8.360 nan 0.000 0.452 173 V N 1.361 121.276 119.914 0.002 0.000 2.379 173 V HA -0.205 3.884 4.120 -0.051 0.000 0.245 173 V C 2.464 178.634 176.094 0.127 0.000 1.044 173 V CA 1.332 63.652 62.300 0.034 0.000 1.036 173 V CB -0.377 31.417 31.823 -0.049 0.000 0.664 173 V HN 0.315 nan 8.190 nan 0.000 0.453 174 I N 0.172 120.854 120.570 0.187 0.000 2.163 174 I HA -0.321 3.819 4.170 -0.051 0.000 0.243 174 I C 2.598 178.754 176.117 0.066 0.000 1.085 174 I CA 2.053 63.440 61.300 0.144 0.000 1.347 174 I CB -0.399 37.678 38.000 0.129 0.000 1.044 174 I HN 0.292 nan 8.210 nan 0.000 0.408 175 K N 1.064 121.493 120.400 0.049 0.000 2.009 175 K HA -0.260 4.030 4.320 -0.051 0.000 0.210 175 K C 2.457 179.072 176.600 0.024 0.000 1.049 175 K CA 1.541 57.845 56.287 0.028 0.000 0.929 175 K CB -0.215 32.296 32.500 0.018 0.000 0.714 175 K HN 0.087 nan 8.250 nan 0.000 0.440 176 R N 0.515 121.030 120.500 0.025 0.000 2.096 176 R HA -0.176 4.133 4.340 -0.051 0.000 0.240 176 R C 1.707 178.019 176.300 0.020 0.000 1.139 176 R CA 1.912 58.024 56.100 0.019 0.000 0.952 176 R CB -0.153 30.156 30.300 0.016 0.000 0.854 176 R HN 0.315 nan 8.270 nan 0.000 0.436 177 E N 0.552 120.770 120.200 0.030 0.000 2.158 177 E HA -0.086 4.233 4.350 -0.051 0.000 0.191 177 E C 2.197 178.800 176.600 0.006 0.000 0.982 177 E CA 0.593 57.005 56.400 0.021 0.000 0.823 177 E CB -0.143 29.578 29.700 0.034 0.000 0.766 177 E HN 0.401 nan 8.360 nan 0.000 0.468 178 L N 0.267 121.496 121.223 0.009 0.000 2.017 178 L HA -0.184 4.125 4.340 -0.051 0.000 0.208 178 L C 2.321 179.196 176.870 0.009 0.000 1.073 178 L CA 0.683 55.526 54.840 0.006 0.000 0.745 178 L CB -0.436 41.630 42.059 0.011 0.000 0.894 178 L HN 0.150 nan 8.230 nan 0.000 0.432 179 L N 0.726 121.956 121.223 0.011 0.000 2.141 179 L HA -0.181 4.129 4.340 -0.051 0.000 0.209 179 L C 3.034 179.906 176.870 0.004 0.000 1.094 179 L CA 2.132 56.978 54.840 0.010 0.000 0.763 179 L CB -1.498 40.567 42.059 0.010 0.000 0.908 179 L HN 0.225 nan 8.230 nan 0.000 0.437 180 K N -0.337 120.064 120.400 0.001 0.000 2.209 180 K HA -0.134 4.155 4.320 -0.051 0.000 0.204 180 K C 2.305 178.898 176.600 -0.011 0.000 1.048 180 K CA 1.591 57.875 56.287 -0.004 0.000 0.940 180 K CB -0.595 31.902 32.500 -0.004 0.000 0.729 180 K HN 0.417 nan 8.250 nan 0.000 0.451 181 R N -1.258 119.236 120.500 -0.009 0.000 2.175 181 R HA 0.115 4.424 4.340 -0.051 0.000 0.202 181 R C 0.152 176.442 176.300 -0.015 0.000 1.018 181 R CA 0.318 56.408 56.100 -0.016 0.000 1.029 181 R CB 0.507 30.797 30.300 -0.016 0.000 0.959 181 R HN 0.327 nan 8.270 nan 0.000 0.480 182 N N -0.045 118.656 118.700 0.000 0.000 2.594 182 N HA 0.011 4.720 4.740 -0.051 0.000 0.280 182 N C -0.248 175.273 175.510 0.018 0.000 1.156 182 N CA -0.117 52.940 53.050 0.010 0.000 0.831 182 N CB 1.621 40.138 38.487 0.050 0.000 1.379 182 N HN -0.024 nan 8.380 nan 0.000 0.536 183 S N 0.830 116.534 115.700 0.006 0.000 2.561 183 S HA 0.006 4.445 4.470 -0.051 0.000 0.225 183 S C 1.435 176.048 174.600 0.022 0.000 0.977 183 S CA 0.930 59.137 58.200 0.010 0.000 0.926 183 S CB -0.062 63.139 63.200 0.001 0.000 0.769 183 S HN 0.547 nan 8.310 nan 0.000 0.533 184 E N 1.675 121.896 120.200 0.035 0.000 2.371 184 E HA 0.307 4.626 4.350 -0.051 0.000 0.194 184 E C 0.812 177.448 176.600 0.059 0.000 1.012 184 E CA 0.752 57.184 56.400 0.053 0.000 0.860 184 E CB -0.819 28.929 29.700 0.081 0.000 0.811 184 E HN 0.971 nan 8.360 nan 0.000 0.502 185 I N -2.413 118.191 120.570 0.056 0.000 3.210 185 I HA 0.648 4.787 4.170 -0.051 0.000 0.316 185 I C 0.326 176.464 176.117 0.036 0.000 1.067 185 I CA -0.848 60.483 61.300 0.052 0.000 1.047 185 I CB 2.266 40.300 38.000 0.057 0.000 1.352 185 I HN -0.033 nan 8.210 nan 0.000 0.565 186 S N 1.553 117.271 115.700 0.032 0.000 2.482 186 S HA 0.808 5.247 4.470 -0.051 0.000 0.303 186 S C -0.737 173.876 174.600 0.022 0.000 1.091 186 S CA -0.619 57.595 58.200 0.024 0.000 1.057 186 S CB 1.563 64.776 63.200 0.022 0.000 1.031 186 S HN 0.564 nan 8.310 nan 0.000 0.485 187 V N 2.371 122.296 119.914 0.018 0.000 2.604 187 V HA 0.677 4.766 4.120 -0.051 0.000 0.305 187 V C 0.003 176.103 176.094 0.009 0.000 1.043 187 V CA -0.560 61.748 62.300 0.014 0.000 0.888 187 V CB 1.880 33.712 31.823 0.015 0.000 0.995 187 V HN 0.990 nan 8.190 nan 0.000 0.429 188 S N 2.739 118.441 115.700 0.004 0.000 2.568 188 S HA 0.688 5.127 4.470 -0.051 0.000 0.302 188 S C -0.879 173.714 174.600 -0.011 0.000 1.082 188 S CA -0.748 57.450 58.200 -0.003 0.000 1.009 188 S CB 1.647 64.845 63.200 -0.004 0.000 1.069 188 S HN 0.829 nan 8.310 nan 0.000 0.500 189 E N 1.613 121.805 120.200 -0.014 0.000 2.266 189 E HA 0.557 4.876 4.350 -0.051 0.000 0.268 189 E C -1.210 175.372 176.600 -0.031 0.000 0.879 189 E CA -0.619 55.768 56.400 -0.021 0.000 0.762 189 E CB 1.995 31.686 29.700 -0.015 0.000 1.199 189 E HN 0.398 nan 8.360 nan 0.000 0.422 190 I N 1.561 122.104 120.570 -0.045 0.000 2.447 190 I HA 0.344 4.484 4.170 -0.051 0.000 0.287 190 I C -0.358 175.729 176.117 -0.051 0.000 1.023 190 I CA -1.000 60.269 61.300 -0.052 0.000 1.083 190 I CB 1.835 39.789 38.000 -0.078 0.000 1.245 190 I HN 0.602 nan 8.210 nan 0.000 0.434 191 A N 8.555 131.351 122.820 -0.041 0.000 2.915 191 A HA 0.543 4.832 4.320 -0.051 0.000 0.292 191 A C -0.471 177.089 177.584 -0.040 0.000 1.632 191 A CA 0.034 52.050 52.037 -0.036 0.000 1.337 191 A CB -0.108 18.875 19.000 -0.028 0.000 1.111 191 A HN 0.631 nan 8.150 nan 0.000 0.569 192 L N 2.330 123.523 121.223 -0.049 0.000 2.526 192 L HA 0.430 4.739 4.340 -0.051 0.000 0.263 192 L C -1.853 174.983 176.870 -0.056 0.000 0.943 192 L CA -0.590 54.216 54.840 -0.057 0.000 0.859 192 L CB 2.182 44.193 42.059 -0.080 0.000 1.313 192 L HN 0.500 nan 8.230 nan 0.000 0.406 193 N N 4.306 122.983 118.700 -0.038 0.000 2.417 193 N HA 0.494 5.203 4.740 -0.051 0.000 0.300 193 N C -0.419 175.079 175.510 -0.020 0.000 1.102 193 N CA -0.557 52.477 53.050 -0.025 0.000 0.886 193 N CB 2.298 40.785 38.487 0.000 0.000 1.203 193 N HN 0.417 nan 8.380 nan 0.000 0.496 194 I N 2.368 122.934 120.570 -0.006 0.000 2.294 194 I HA 0.158 4.297 4.170 -0.051 0.000 0.295 194 I C 0.653 176.858 176.117 0.146 0.000 1.098 194 I CA -0.051 61.272 61.300 0.038 0.000 1.277 194 I CB -0.326 37.707 38.000 0.056 0.000 1.434 194 I HN 0.303 nan 8.210 nan 0.000 0.498 195 N N 3.808 122.576 118.700 0.113 0.000 2.250 195 N HA 0.073 4.782 4.740 -0.051 0.000 0.190 195 N C 0.378 175.981 175.510 0.155 0.000 1.116 195 N CA 0.346 53.500 53.050 0.174 0.000 0.881 195 N CB 0.880 39.423 38.487 0.094 0.000 1.006 195 N HN 0.764 nan 8.380 nan 0.000 0.491 196 D N -1.215 119.144 120.400 -0.069 0.000 2.661 196 D HA 0.224 4.833 4.640 -0.051 0.000 0.228 196 D C 0.193 176.083 176.300 -0.683 0.000 1.183 196 D CA -0.740 53.004 54.000 -0.427 0.000 0.844 196 D CB 0.980 41.651 40.800 -0.214 0.000 1.555 196 D HN -0.007 nan 8.370 nan 0.000 0.453 197 Y N 0.404 119.917 120.300 -1.312 0.000 2.151 197 Y HA -0.217 4.302 4.550 -0.052 0.000 0.284 197 Y C 2.902 178.590 175.900 -0.353 0.000 1.166 197 Y CA 3.467 61.005 58.100 -0.937 0.000 1.163 197 Y CB -0.265 37.646 38.460 -0.915 0.000 0.974 197 Y HN 0.590 nan 8.280 nan 0.000 0.511 198 T N -0.698 113.764 114.554 -0.152 0.000 2.822 198 T HA -0.207 4.112 4.350 -0.051 0.000 0.270 198 T C 1.457 176.115 174.700 -0.071 0.000 1.064 198 T CA 1.982 64.074 62.100 -0.013 0.000 1.131 198 T CB -0.527 68.343 68.868 0.003 0.000 0.858 198 T HN 0.458 nan 8.240 nan 0.000 0.483 199 D N 0.570 120.869 120.400 -0.168 0.000 2.310 199 D HA 0.046 4.655 4.640 -0.051 0.000 0.212 199 D C 1.936 178.095 176.300 -0.235 0.000 0.965 199 D CA 0.423 54.332 54.000 -0.151 0.000 0.879 199 D CB -0.251 40.475 40.800 -0.124 0.000 0.921 199 D HN 0.444 nan 8.370 nan 0.000 0.510 200 L N -0.279 120.695 121.223 -0.414 0.000 2.275 200 L HA -0.127 4.182 4.340 -0.051 0.000 0.215 200 L C 1.768 178.186 176.870 -0.753 0.000 1.119 200 L CA 0.795 55.223 54.840 -0.688 0.000 0.790 200 L CB -0.313 41.137 42.059 -1.014 0.000 0.919 200 L HN 0.105 nan 8.230 nan 0.000 0.443 201 H N -0.383 118.473 119.070 -0.357 0.000 2.521 201 H HA -0.093 4.433 4.556 -0.050 0.000 0.286 201 H C 1.875 177.178 175.328 -0.041 0.000 1.034 201 H CA 0.949 56.964 56.048 -0.056 0.000 1.278 201 H CB 0.161 29.952 29.762 0.050 0.000 1.386 201 H HN 0.175 nan 8.280 nan 0.000 0.567 202 K N 0.166 120.554 120.400 -0.020 0.000 2.418 202 K HA 0.067 4.356 4.320 -0.051 0.000 0.195 202 K C -0.230 176.324 176.600 -0.075 0.000 1.035 202 K CA 0.070 56.337 56.287 -0.032 0.000 1.003 202 K CB 0.823 33.286 32.500 -0.062 0.000 0.793 202 K HN -0.001 nan 8.250 nan 0.000 0.494 203 V N 4.415 124.242 119.914 -0.145 0.000 2.406 203 V HA 0.136 4.225 4.120 -0.051 0.000 0.272 203 V C -1.982 174.140 176.094 0.047 0.000 1.043 203 V CA -1.902 60.264 62.300 -0.224 0.000 0.915 203 V CB 0.695 32.124 31.823 -0.658 0.000 0.988 203 V HN 0.114 nan 8.190 nan 0.000 0.466 204 P HA 0.178 nan 4.420 nan 0.000 0.274 204 P C -0.092 177.427 177.300 0.365 0.000 1.231 204 P CA -0.522 62.684 63.100 0.177 0.000 0.790 204 P CB 0.821 32.577 31.700 0.094 0.000 0.951 205 E N 0.135 120.528 120.200 0.321 0.000 2.568 205 E HA 0.236 4.555 4.350 -0.051 0.000 0.262 205 E C -0.292 176.481 176.600 0.288 0.000 0.961 205 E CA 0.345 56.920 56.400 0.292 0.000 0.945 205 E CB 0.161 29.962 29.700 0.167 0.000 0.924 205 E HN 0.551 nan 8.360 nan 0.000 0.467 206 A N 3.626 126.634 122.820 0.314 0.000 2.583 206 A HA 0.259 4.548 4.320 -0.051 0.000 0.289 206 A C -0.129 177.578 177.584 0.205 0.000 1.151 206 A CA -0.584 51.610 52.037 0.262 0.000 0.695 206 A CB 1.078 20.288 19.000 0.349 0.000 1.290 206 A HN 0.642 nan 8.150 nan 0.000 0.419 207 D N -0.446 120.062 120.400 0.180 0.000 2.123 207 D HA 0.020 4.629 4.640 -0.051 0.000 0.196 207 D C 0.405 176.875 176.300 0.283 0.000 0.992 207 D CA 2.289 56.400 54.000 0.183 0.000 0.833 207 D CB 0.199 41.079 40.800 0.134 0.000 0.954 207 D HN 0.423 nan 8.370 nan 0.000 0.455 208 I N -1.245 119.501 120.570 0.294 0.000 2.842 208 I HA 0.210 4.350 4.170 -0.051 0.000 0.297 208 I C -1.646 174.729 176.117 0.430 0.000 1.380 208 I CA -0.905 60.565 61.300 0.283 0.000 1.018 208 I CB 1.394 39.538 38.000 0.241 0.000 1.311 208 I HN -0.167 nan 8.210 nan 0.000 0.439 209 W N 6.059 127.437 121.300 0.131 0.000 2.433 209 W HA 0.533 5.161 4.660 -0.054 0.000 0.315 209 W C -0.577 176.009 176.519 0.110 0.000 1.087 209 W CA -0.916 56.495 57.345 0.109 0.000 1.205 209 W CB 1.510 31.040 29.460 0.115 0.000 1.288 209 W HN 0.006 nan 8.180 nan 0.000 0.504 210 V N 5.172 125.235 119.914 0.249 0.000 2.333 210 V HA 0.285 4.374 4.120 -0.051 0.000 0.274 210 V C -0.177 175.986 176.094 0.115 0.000 1.028 210 V CA -0.871 61.530 62.300 0.167 0.000 0.851 210 V CB 0.807 32.692 31.823 0.103 0.000 1.000 210 V HN 0.219 nan 8.190 nan 0.000 0.456 211 V N 4.881 124.875 119.914 0.133 0.000 2.370 211 V HA 0.612 4.701 4.120 -0.051 0.000 0.283 211 V C 0.287 176.384 176.094 0.006 0.000 1.023 211 V CA -0.090 62.240 62.300 0.050 0.000 0.857 211 V CB 1.602 33.444 31.823 0.032 0.000 0.985 211 V HN 0.990 nan 8.190 nan 0.000 0.443 212 S N 2.855 118.537 115.700 -0.030 0.000 2.680 212 S HA 0.620 5.059 4.470 -0.051 0.000 0.153 212 S C -0.514 174.051 174.600 -0.058 0.000 1.224 212 S CA 0.029 58.200 58.200 -0.048 0.000 1.197 212 S CB 0.684 63.873 63.200 -0.018 0.000 1.634 212 S HN 1.153 nan 8.310 nan 0.000 0.422 213 A N 0.900 123.676 122.820 -0.074 0.000 2.318 213 A HA 0.698 4.988 4.320 -0.051 0.000 0.324 213 A C 0.492 178.039 177.584 -0.062 0.000 1.170 213 A CA -0.673 51.332 52.037 -0.054 0.000 0.810 213 A CB 0.569 19.541 19.000 -0.046 0.000 1.198 213 A HN 0.434 nan 8.150 nan 0.000 0.484 214 D N 0.509 120.892 120.400 -0.027 0.000 2.123 214 D HA 0.090 4.699 4.640 -0.051 0.000 0.196 214 D C 1.195 177.505 176.300 0.016 0.000 0.992 214 D CA 2.784 56.784 54.000 -0.001 0.000 0.833 214 D CB -0.246 40.589 40.800 0.058 0.000 0.954 214 D HN 0.866 nan 8.370 nan 0.000 0.455 215 H N -0.653 118.424 119.070 0.011 0.000 2.797 215 H HA 0.639 5.164 4.556 -0.051 0.000 0.372 215 H C -2.618 172.692 175.328 -0.030 0.000 1.168 215 H CA -2.413 53.645 56.048 0.016 0.000 1.163 215 H CB 0.360 30.158 29.762 0.061 0.000 1.778 215 H HN -0.189 nan 8.280 nan 0.000 0.551 216 P HA 0.108 nan 4.420 nan 0.000 0.269 216 P C 1.094 178.261 177.300 -0.222 0.000 1.215 216 P CA -0.016 63.015 63.100 -0.115 0.000 0.780 216 P CB 0.198 31.731 31.700 -0.278 0.000 0.898 217 F N 1.247 121.094 119.950 -0.171 0.000 2.184 217 F HA -0.228 4.268 4.527 -0.053 0.000 0.301 217 F C 0.988 176.632 175.800 -0.260 0.000 1.076 217 F CA 1.509 59.412 58.000 -0.162 0.000 1.295 217 F CB -1.390 37.543 39.000 -0.111 0.000 1.026 217 F HN 0.193 nan 8.300 nan 0.000 0.494 218 N N 1.041 118.904 118.700 -1.395 0.000 2.380 218 N HA 0.043 4.752 4.740 -0.051 0.000 0.255 218 N C 1.010 175.825 175.510 -1.159 0.000 1.158 218 N CA 0.155 52.444 53.050 -1.267 0.000 0.878 218 N CB -0.261 37.278 38.487 -1.580 0.000 1.138 218 N HN 0.489 nan 8.380 nan 0.000 0.509 219 L N -0.032 120.700 121.223 -0.818 0.000 2.046 219 L HA 0.063 4.372 4.340 -0.051 0.000 0.208 219 L C 1.779 178.425 176.870 -0.374 0.000 1.077 219 L CA 1.384 55.893 54.840 -0.552 0.000 0.747 219 L CB -0.314 41.568 42.059 -0.294 0.000 0.896 219 L HN 0.202 nan 8.230 nan 0.000 0.432 220 I N 0.134 120.453 120.570 -0.418 0.000 2.361 220 I HA -0.277 3.862 4.170 -0.051 0.000 0.251 220 I C 1.756 177.608 176.117 -0.442 0.000 1.133 220 I CA 1.471 62.483 61.300 -0.479 0.000 1.413 220 I CB -0.724 36.874 38.000 -0.669 0.000 1.073 220 I HN 0.478 nan 8.210 nan 0.000 0.424 221 N N 0.005 118.491 118.700 -0.357 0.000 2.142 221 N HA -0.211 4.498 4.740 -0.051 0.000 0.186 221 N C 1.541 177.080 175.510 0.047 0.000 1.023 221 N CA 1.415 54.376 53.050 -0.147 0.000 0.852 221 N CB -0.320 38.074 38.487 -0.155 0.000 0.998 221 N HN 0.317 nan 8.380 nan 0.000 0.424 222 W N 0.851 122.124 121.300 -0.045 0.000 2.358 222 W HA 0.059 4.689 4.660 -0.050 0.000 0.303 222 W C 2.064 178.633 176.519 0.084 0.000 1.208 222 W CA 0.179 57.614 57.345 0.149 0.000 1.274 222 W CB -1.172 28.380 29.460 0.153 0.000 1.138 222 W HN -0.098 nan 8.180 nan 0.000 0.515 223 V N 0.895 120.884 119.914 0.125 0.000 2.343 223 V HA -0.326 3.763 4.120 -0.051 0.000 0.247 223 V C 2.160 178.121 176.094 -0.221 0.000 1.051 223 V CA 2.296 64.566 62.300 -0.050 0.000 1.036 223 V CB -1.097 30.611 31.823 -0.191 0.000 0.654 223 V HN 0.162 nan 8.190 nan 0.000 0.451 224 N N 0.893 119.412 118.700 -0.302 0.000 2.043 224 N HA -0.216 4.493 4.740 -0.051 0.000 0.193 224 N C 1.867 177.326 175.510 -0.086 0.000 1.037 224 N CA 2.519 55.416 53.050 -0.254 0.000 0.851 224 N CB -0.362 38.077 38.487 -0.080 0.000 1.027 224 N HN 0.423 nan 8.380 nan 0.000 0.422 225 K N -0.161 120.275 120.400 0.060 0.000 2.057 225 K HA -0.162 4.127 4.320 -0.051 0.000 0.207 225 K C 2.188 178.891 176.600 0.171 0.000 1.049 225 K CA 1.672 58.033 56.287 0.123 0.000 0.931 225 K CB -1.672 30.944 32.500 0.193 0.000 0.714 225 K HN 0.571 nan 8.250 nan 0.000 0.440 226 Y N -0.081 120.291 120.300 0.121 0.000 2.224 226 Y HA -0.192 4.327 4.550 -0.052 0.000 0.289 226 Y C 2.496 178.306 175.900 -0.150 0.000 1.146 226 Y CA 1.538 59.612 58.100 -0.042 0.000 1.182 226 Y CB -0.350 37.950 38.460 -0.267 0.000 0.983 226 Y HN 0.343 nan 8.280 nan 0.000 0.524 227 C N -1.252 118.007 119.300 -0.069 0.000 2.467 227 C HA -0.052 4.377 4.460 -0.051 0.000 0.279 227 C C 2.725 177.680 174.990 -0.057 0.000 1.347 227 C CA 0.804 59.736 59.018 -0.143 0.000 1.748 227 C CB -0.952 26.750 27.740 -0.065 0.000 1.977 227 C HN 0.483 nan 8.230 nan 0.000 0.501 228 V N 1.230 121.075 119.914 -0.115 0.000 2.295 228 V HA -0.191 3.898 4.120 -0.051 0.000 0.246 228 V C 3.028 179.105 176.094 -0.029 0.000 1.049 228 V CA 2.609 64.879 62.300 -0.050 0.000 1.024 228 V CB -1.074 30.677 31.823 -0.121 0.000 0.648 228 V HN 0.601 nan 8.190 nan 0.000 0.447 229 R N -0.055 120.383 120.500 -0.103 0.000 2.115 229 R HA 0.130 4.439 4.340 -0.051 0.000 0.230 229 R C 2.092 178.279 176.300 -0.189 0.000 1.111 229 R CA 1.697 57.722 56.100 -0.125 0.000 0.976 229 R CB -1.267 28.958 30.300 -0.125 0.000 0.870 229 R HN 0.634 nan 8.270 nan 0.000 0.445 230 A N 0.063 122.695 122.820 -0.314 0.000 2.218 230 A HA 0.216 4.505 4.320 -0.051 0.000 0.209 230 A C 0.634 178.133 177.584 -0.142 0.000 1.168 230 A CA 0.483 52.335 52.037 -0.308 0.000 0.804 230 A CB -0.350 18.320 19.000 -0.550 0.000 0.834 230 A HN 0.729 nan 8.150 nan 0.000 0.482 231 N N -0.968 117.693 118.700 -0.064 0.000 2.738 231 N HA -0.185 4.524 4.740 -0.051 0.000 0.249 231 N C -0.250 175.249 175.510 -0.017 0.000 1.047 231 N CA 0.853 53.906 53.050 0.005 0.000 0.707 231 N CB -1.020 37.459 38.487 -0.014 0.000 0.937 231 N HN 0.612 nan 8.380 nan 0.000 0.545 232 Q N 0.434 120.217 119.800 -0.028 0.000 2.372 232 Q HA 0.453 4.762 4.340 -0.051 0.000 0.259 232 Q C -2.739 173.245 176.000 -0.027 0.000 0.993 232 Q CA -2.244 53.471 55.803 -0.147 0.000 0.854 232 Q CB 1.322 29.780 28.738 -0.466 0.000 1.231 232 Q HN 0.039 nan 8.270 nan 0.000 0.462 233 P HA 0.084 nan 4.420 nan 0.000 0.267 233 P C -1.518 175.789 177.300 0.012 0.000 1.200 233 P CA 0.293 63.331 63.100 -0.104 0.000 0.772 233 P CB 0.134 31.760 31.700 -0.123 0.000 0.855 234 Y N 0.958 121.241 120.300 -0.028 0.000 2.609 234 Y HA 0.754 5.272 4.550 -0.054 0.000 0.336 234 Y C -1.851 174.063 175.900 0.023 0.000 1.129 234 Y CA -1.565 56.569 58.100 0.058 0.000 1.040 234 Y CB 1.068 39.593 38.460 0.109 0.000 1.310 234 Y HN 0.291 nan 8.280 nan 0.000 0.460 235 I N 2.986 123.698 120.570 0.236 0.000 2.582 235 I HA 0.410 4.549 4.170 -0.051 0.000 0.292 235 I C -1.471 174.815 176.117 0.282 0.000 1.066 235 I CA -0.818 60.568 61.300 0.142 0.000 1.053 235 I CB 1.754 39.784 38.000 0.050 0.000 1.241 235 I HN 0.955 nan 8.210 nan 0.000 0.421 236 N N 5.358 124.210 118.700 0.254 0.000 2.473 236 N HA 0.764 5.473 4.740 -0.051 0.000 0.291 236 N C -1.292 174.305 175.510 0.145 0.000 1.083 236 N CA -0.229 52.924 53.050 0.171 0.000 0.951 236 N CB 1.784 40.350 38.487 0.131 0.000 1.164 236 N HN 0.707 nan 8.380 nan 0.000 0.480 237 A N 1.413 124.289 122.820 0.094 0.000 2.594 237 A HA 0.817 5.106 4.320 -0.051 0.000 0.295 237 A C -0.300 177.285 177.584 0.001 0.000 1.071 237 A CA -0.039 52.063 52.037 0.109 0.000 0.685 237 A CB 1.599 20.677 19.000 0.131 0.000 1.285 237 A HN 0.891 nan 8.150 nan 0.000 0.405 238 G N -0.687 108.101 108.800 -0.020 0.000 2.452 238 G HA2 0.623 4.552 3.960 -0.051 0.000 0.224 238 G HA3 0.623 4.552 3.960 -0.051 0.000 0.224 238 G C -1.521 173.282 174.900 -0.161 0.000 1.208 238 G CA 0.464 45.390 45.100 -0.289 0.000 0.946 238 G HN 2.168 nan 8.290 nan 0.000 0.481 239 Y N -2.346 117.990 120.300 0.059 0.000 2.641 239 Y HA 0.692 5.208 4.550 -0.057 0.000 0.333 239 Y C -0.862 175.066 175.900 0.047 0.000 1.174 239 Y CA -1.542 56.583 58.100 0.042 0.000 1.057 239 Y CB 1.473 39.957 38.460 0.041 0.000 1.322 239 Y HN 0.576 nan 8.280 nan 0.000 0.457 240 V N 3.619 123.654 119.914 0.200 0.000 2.305 240 V HA 0.314 4.403 4.120 -0.051 0.000 0.275 240 V C -0.088 176.092 176.094 0.144 0.000 1.020 240 V CA -0.725 61.663 62.300 0.146 0.000 0.811 240 V CB -0.046 31.785 31.823 0.014 0.000 1.031 240 V HN 0.927 nan 8.190 nan 0.000 0.439 241 N N 3.715 122.567 118.700 0.252 0.000 1.276 241 N HA -0.295 4.414 4.740 -0.051 0.000 0.137 241 N C 1.144 176.687 175.510 0.055 0.000 0.642 241 N CA 2.209 55.343 53.050 0.141 0.000 0.986 241 N CB -0.608 37.940 38.487 0.102 0.000 1.277 241 N HN 0.884 nan 8.380 nan 0.000 0.495 242 D N 1.289 121.683 120.400 -0.010 0.000 2.363 242 D HA 0.020 4.629 4.640 -0.051 0.000 0.226 242 D C 0.413 176.678 176.300 -0.059 0.000 1.020 242 D CA 0.460 54.446 54.000 -0.023 0.000 0.892 242 D CB -0.104 40.670 40.800 -0.043 0.000 0.900 242 D HN 0.465 nan 8.370 nan 0.000 0.531 243 I N 1.466 121.965 120.570 -0.118 0.000 2.312 243 I HA 0.282 4.421 4.170 -0.051 0.000 0.290 243 I C 0.438 176.547 176.117 -0.014 0.000 1.008 243 I CA -0.956 60.209 61.300 -0.225 0.000 1.226 243 I CB 1.635 39.292 38.000 -0.572 0.000 1.371 243 I HN -0.108 nan 8.210 nan 0.000 0.468 244 A N 6.897 129.756 122.820 0.064 0.000 2.520 244 A HA 0.457 4.746 4.320 -0.051 0.000 0.245 244 A C -0.201 177.486 177.584 0.171 0.000 1.072 244 A CA 0.038 52.170 52.037 0.159 0.000 0.761 244 A CB 0.200 19.297 19.000 0.162 0.000 1.004 244 A HN 0.509 nan 8.150 nan 0.000 0.499 245 V N 3.636 123.668 119.914 0.196 0.000 2.588 245 V HA 0.686 4.775 4.120 -0.051 0.000 0.304 245 V C -0.648 175.613 176.094 0.279 0.000 1.042 245 V CA -0.338 62.065 62.300 0.171 0.000 0.877 245 V CB 1.144 33.013 31.823 0.077 0.000 0.996 245 V HN 0.941 nan 8.190 nan 0.000 0.425 246 F N 1.450 121.434 119.950 0.056 0.000 2.626 246 F HA 1.020 5.528 4.527 -0.031 0.000 0.311 246 F C 0.067 175.899 175.800 0.053 0.000 1.088 246 F CA -0.579 57.451 58.000 0.050 0.000 0.949 246 F CB 1.680 40.707 39.000 0.045 0.000 1.322 246 F HN 1.131 nan 8.300 nan 0.000 0.461 247 G N 1.349 110.166 108.800 0.028 0.000 2.690 247 G HA2 0.156 4.086 3.960 -0.051 0.000 0.686 247 G HA3 0.156 4.086 3.960 -0.051 0.000 0.686 247 G C -3.410 171.521 174.900 0.053 0.000 1.277 247 G CA -0.768 44.291 45.100 -0.067 0.000 0.799 247 G HN 0.683 nan 8.290 nan 0.000 0.613 248 P HA 0.483 nan 4.420 nan 0.000 0.274 248 P C -0.470 176.781 177.300 -0.082 0.000 1.246 248 P CA -0.588 62.506 63.100 -0.009 0.000 0.795 248 P CB 1.200 32.922 31.700 0.036 0.000 1.006 249 L N 3.055 124.188 121.223 -0.151 0.000 2.262 249 L HA 0.358 4.668 4.340 -0.051 0.000 0.288 249 L C -1.180 175.483 176.870 -0.344 0.000 1.035 249 L CA -1.219 53.460 54.840 -0.268 0.000 0.820 249 L CB -0.707 41.209 42.059 -0.239 0.000 1.204 249 L HN 0.263 nan 8.230 nan 0.000 0.424 250 Y N 5.452 125.344 120.300 -0.679 0.000 2.336 250 Y HA 0.589 5.107 4.550 -0.053 0.000 0.335 250 Y C -0.902 174.727 175.900 -0.451 0.000 1.046 250 Y CA -0.531 57.205 58.100 -0.606 0.000 1.198 250 Y CB 1.104 38.983 38.460 -0.968 0.000 1.182 250 Y HN 0.360 nan 8.280 nan 0.000 0.502 251 V N 9.319 128.614 119.914 -1.031 0.000 2.409 251 V HA 0.331 4.420 4.120 -0.051 0.000 0.290 251 V C -2.342 173.229 176.094 -0.871 0.000 1.017 251 V CA -2.244 59.578 62.300 -0.796 0.000 0.841 251 V CB 1.430 33.045 31.823 -0.346 0.000 1.003 251 V HN 0.742 nan 8.190 nan 0.000 0.426 252 P HA 0.121 nan 4.420 nan 0.000 0.261 252 P C 1.155 178.338 177.300 -0.196 0.000 1.173 252 P CA 1.636 64.496 63.100 -0.400 0.000 0.760 252 P CB 0.527 32.130 31.700 -0.163 0.000 0.783 253 G N 2.687 111.433 108.800 -0.090 0.000 2.220 253 G HA2 -0.358 3.571 3.960 -0.051 0.000 0.269 253 G HA3 -0.358 3.571 3.960 -0.051 0.000 0.269 253 G C 1.023 175.886 174.900 -0.061 0.000 0.977 253 G CA 0.851 45.922 45.100 -0.048 0.000 0.634 253 G HN 0.599 nan 8.290 nan 0.000 0.539 254 K N -0.073 120.261 120.400 -0.111 0.000 2.380 254 K HA 0.210 4.499 4.320 -0.051 0.000 0.200 254 K C 1.432 177.983 176.600 -0.082 0.000 1.201 254 K CA 1.271 57.504 56.287 -0.091 0.000 0.916 254 K CB 0.443 32.884 32.500 -0.098 0.000 1.187 254 K HN 0.555 nan 8.250 nan 0.000 0.498 255 T N -1.914 112.569 114.554 -0.118 0.000 2.938 255 T HA 0.603 4.922 4.350 -0.051 0.000 0.285 255 T C 0.597 175.318 174.700 0.035 0.000 1.028 255 T CA -0.807 61.257 62.100 -0.059 0.000 1.005 255 T CB 1.629 70.438 68.868 -0.097 0.000 1.157 255 T HN 0.132 nan 8.240 nan 0.000 0.550 256 G N -0.936 107.895 108.800 0.051 0.000 2.634 256 G HA2 0.458 4.388 3.960 -0.051 0.000 0.255 256 G HA3 0.458 4.388 3.960 -0.051 0.000 0.255 256 G C 0.510 175.514 174.900 0.175 0.000 1.205 256 G CA -0.282 44.870 45.100 0.087 0.000 0.884 256 G HN 1.291 nan 8.290 nan 0.000 0.549 257 C N -0.531 118.848 119.300 0.131 0.000 2.380 257 C HA 0.537 4.966 4.460 -0.051 0.000 0.393 257 C C 1.608 176.663 174.990 0.108 0.000 1.284 257 C CA -0.978 58.089 59.018 0.082 0.000 2.033 257 C CB 0.357 28.039 27.740 -0.096 0.000 2.165 257 C HN 0.734 nan 8.230 nan 0.000 0.540 258 Y N 0.805 121.121 120.300 0.027 0.000 2.403 258 Y HA 0.006 4.524 4.550 -0.054 0.000 0.291 258 Y C 2.258 178.163 175.900 0.009 0.000 1.143 258 Y CA 2.130 60.257 58.100 0.045 0.000 1.257 258 Y CB -0.016 38.494 38.460 0.084 0.000 0.984 258 Y HN 0.714 nan 8.280 nan 0.000 0.550 259 E N -2.141 118.085 120.200 0.044 0.000 2.481 259 E HA 0.002 4.322 4.350 -0.051 0.000 0.198 259 E C 2.043 178.620 176.600 -0.039 0.000 1.027 259 E CA 0.315 56.704 56.400 -0.018 0.000 0.900 259 E CB -0.392 29.329 29.700 0.034 0.000 0.993 259 E HN 0.455 nan 8.360 nan 0.000 0.482 260 C N 1.126 120.407 119.300 -0.032 0.000 2.462 260 C HA -0.077 4.352 4.460 -0.051 0.000 0.278 260 C C 2.334 177.301 174.990 -0.038 0.000 1.253 260 C CA 0.671 59.676 59.018 -0.021 0.000 1.713 260 C CB -0.259 27.481 27.740 -0.001 0.000 2.049 260 C HN 0.378 nan 8.230 nan 0.000 0.477 261 Q N 0.312 120.075 119.800 -0.061 0.000 2.425 261 Q HA 0.223 4.532 4.340 -0.051 0.000 0.204 261 Q C 0.724 176.683 176.000 -0.069 0.000 0.933 261 Q CA 0.886 56.654 55.803 -0.059 0.000 0.939 261 Q CB -0.068 28.635 28.738 -0.058 0.000 1.044 261 Q HN 0.825 nan 8.270 nan 0.000 0.513 273 E N 1.417 121.616 120.200 -0.002 0.000 2.014 273 E HA -0.145 4.174 4.350 -0.051 0.000 0.190 273 E C 1.228 177.826 176.600 -0.004 0.000 0.980 273 E CA 1.305 57.704 56.400 -0.002 0.000 0.807 273 E CB -0.026 29.673 29.700 -0.001 0.000 0.770 273 E HN 0.726 nan 8.360 nan 0.000 0.451 274 N N 1.342 120.039 118.700 -0.004 0.000 2.223 274 N HA -0.172 4.537 4.740 -0.051 0.000 0.185 274 N C 1.923 177.429 175.510 -0.007 0.000 1.016 274 N CA 1.062 54.109 53.050 -0.005 0.000 0.863 274 N CB -0.179 38.306 38.487 -0.004 0.000 0.983 274 N HN 0.123 nan 8.380 nan 0.000 0.429 275 I N 2.331 122.897 120.570 -0.007 0.000 2.162 275 I HA -0.232 3.907 4.170 -0.051 0.000 0.238 275 I C 2.548 178.657 176.117 -0.014 0.000 1.076 275 I CA 1.494 62.788 61.300 -0.010 0.000 1.353 275 I CB -0.499 37.496 38.000 -0.009 0.000 1.063 275 I HN 0.164 nan 8.210 nan 0.000 0.408 276 D N 0.337 120.728 120.400 -0.014 0.000 2.172 276 D HA -0.339 4.270 4.640 -0.051 0.000 0.196 276 D C 2.090 178.377 176.300 -0.021 0.000 0.999 276 D CA 2.307 56.297 54.000 -0.018 0.000 0.856 276 D CB 0.053 40.845 40.800 -0.013 0.000 0.934 276 D HN 0.613 nan 8.370 nan 0.000 0.453 277 H N 0.764 119.824 119.070 -0.016 0.000 2.293 277 H HA -0.033 4.493 4.556 -0.051 0.000 0.300 277 H C 2.353 177.669 175.328 -0.019 0.000 1.082 277 H CA 1.991 58.029 56.048 -0.016 0.000 1.308 277 H CB -0.763 28.993 29.762 -0.010 0.000 1.375 277 H HN 0.211 nan 8.280 nan 0.000 0.495 278 K N -0.189 120.201 120.400 -0.016 0.000 2.063 278 K HA -0.027 4.262 4.320 -0.051 0.000 0.208 278 K C 2.361 178.948 176.600 -0.022 0.000 1.048 278 K CA 1.430 57.708 56.287 -0.016 0.000 0.928 278 K CB -0.214 32.279 32.500 -0.011 0.000 0.713 278 K HN 0.532 nan 8.250 nan 0.000 0.442 279 I N 1.495 122.048 120.570 -0.028 0.000 2.264 279 I HA -0.333 3.806 4.170 -0.051 0.000 0.248 279 I C 2.842 178.925 176.117 -0.057 0.000 1.111 279 I CA 1.811 63.088 61.300 -0.039 0.000 1.382 279 I CB -0.529 37.446 38.000 -0.042 0.000 1.060 279 I HN 0.260 nan 8.210 nan 0.000 0.418 280 K N 0.618 120.983 120.400 -0.058 0.000 2.062 280 K HA -0.106 4.183 4.320 -0.051 0.000 0.205 280 K C 1.953 178.512 176.600 -0.068 0.000 1.051 280 K CA 1.121 57.359 56.287 -0.081 0.000 0.941 280 K CB -1.123 31.337 32.500 -0.067 0.000 0.719 280 K HN 0.180 nan 8.250 nan 0.000 0.440 281 L N 0.619 121.817 121.223 -0.040 0.000 1.989 281 L HA -0.050 4.259 4.340 -0.051 0.000 0.211 281 L C 2.495 179.355 176.870 -0.017 0.000 1.071 281 L CA 1.668 56.493 54.840 -0.025 0.000 0.749 281 L CB -0.214 41.836 42.059 -0.015 0.000 0.890 281 L HN 0.459 nan 8.230 nan 0.000 0.431 282 I N -0.464 120.097 120.570 -0.014 0.000 2.127 282 I HA -0.340 3.799 4.170 -0.051 0.000 0.241 282 I C 2.107 178.235 176.117 0.019 0.000 1.075 282 I CA 1.441 62.743 61.300 0.005 0.000 1.334 282 I CB -0.523 37.478 38.000 0.002 0.000 1.040 282 I HN 0.364 nan 8.210 nan 0.000 0.405 283 N N 0.470 119.156 118.700 -0.024 0.000 2.289 283 N HA -0.135 4.574 4.740 -0.051 0.000 0.184 283 N C 1.969 177.466 175.510 -0.021 0.000 1.016 283 N CA 1.681 54.703 53.050 -0.048 0.000 0.872 283 N CB -0.228 38.170 38.487 -0.148 0.000 0.973 283 N HN 0.412 nan 8.380 nan 0.000 0.433 284 S N 0.003 115.678 115.700 -0.041 0.000 2.489 284 S HA 0.066 4.505 4.470 -0.051 0.000 0.228 284 S C 1.503 176.123 174.600 0.033 0.000 0.995 284 S CA 0.213 58.396 58.200 -0.027 0.000 0.934 284 S CB -0.002 63.168 63.200 -0.050 0.000 0.771 284 S HN 0.244 nan 8.310 nan 0.000 0.522 285 R N 0.001 120.531 120.500 0.051 0.000 2.310 285 R HA 0.283 4.592 4.340 -0.051 0.000 0.202 285 R C -0.166 176.178 176.300 0.074 0.000 0.933 285 R CA -0.271 55.858 56.100 0.048 0.000 1.054 285 R CB -0.235 30.084 30.300 0.031 0.000 0.985 285 R HN 0.480 nan 8.270 nan 0.000 0.489 286 F N 3.030 122.967 119.950 -0.021 0.000 2.578 286 F HA 0.034 4.528 4.527 -0.055 0.000 0.381 286 F C -0.056 175.751 175.800 0.011 0.000 1.069 286 F CA 0.173 58.168 58.000 -0.008 0.000 1.231 286 F CB 0.448 39.439 39.000 -0.015 0.000 1.086 286 F HN -0.263 nan 8.300 nan 0.000 0.564 287 K N 8.040 127.931 120.400 -0.848 0.000 2.397 287 K HA 0.382 4.671 4.320 -0.051 0.000 0.253 287 K C -2.690 173.278 176.600 -1.053 0.000 0.932 287 K CA -1.853 53.990 56.287 -0.739 0.000 0.795 287 K CB 1.859 34.169 32.500 -0.318 0.000 1.159 287 K HN 0.382 nan 8.250 nan 0.000 0.424 288 P HA 0.096 nan 4.420 nan 0.000 0.275 288 P C -0.685 176.523 177.300 -0.154 0.000 1.228 288 P CA -0.462 62.450 63.100 -0.313 0.000 0.786 288 P CB 0.778 32.594 31.700 0.193 0.000 0.927 289 A N 2.473 125.247 122.820 -0.076 0.000 3.037 289 A HA 0.300 4.589 4.320 -0.051 0.000 0.272 289 A C 0.902 178.434 177.584 -0.087 0.000 1.723 289 A CA -0.321 51.670 52.037 -0.077 0.000 1.413 289 A CB -1.532 17.432 19.000 -0.061 0.000 1.112 289 A HN 0.604 nan 8.150 nan 0.000 0.606 290 T N -1.201 113.285 114.554 -0.114 0.000 2.946 290 T HA 0.371 4.690 4.350 -0.051 0.000 0.311 290 T C -0.558 174.120 174.700 -0.037 0.000 1.063 290 T CA 0.158 62.123 62.100 -0.224 0.000 1.139 290 T CB 0.432 69.203 68.868 -0.162 0.000 0.994 290 T HN 0.695 nan 8.240 nan 0.000 0.547 291 F N 1.476 121.244 119.950 -0.302 0.000 2.651 291 F HA 0.590 5.101 4.527 -0.026 0.000 0.329 291 F C 0.631 176.317 175.800 -0.191 0.000 1.186 291 F CA -1.201 56.687 58.000 -0.188 0.000 1.046 291 F CB 0.728 39.639 39.000 -0.149 0.000 1.296 291 F HN 0.790 nan 8.300 nan 0.000 0.497 292 A N 6.347 128.893 122.820 -0.457 0.000 1.917 292 A HA -0.040 4.249 4.320 -0.051 0.000 0.219 292 A C -0.984 176.323 177.584 -0.462 0.000 1.182 292 A CA 2.157 53.958 52.037 -0.393 0.000 0.633 292 A CB -1.739 17.085 19.000 -0.294 0.000 0.819 292 A HN 0.652 nan 8.150 nan 0.000 0.448 293 P HA -0.142 nan 4.420 nan 0.000 0.216 293 P C 1.648 178.805 177.300 -0.239 0.000 1.153 293 P CA 1.596 64.430 63.100 -0.444 0.000 0.858 293 P CB -0.133 31.247 31.700 -0.534 0.000 0.789 294 V N 0.297 120.107 119.914 -0.174 0.000 2.307 294 V HA -0.239 3.850 4.120 -0.051 0.000 0.245 294 V C 2.422 178.484 176.094 -0.053 0.000 1.045 294 V CA 2.010 64.285 62.300 -0.041 0.000 1.024 294 V CB -1.355 30.475 31.823 0.012 0.000 0.651 294 V HN 0.258 nan 8.190 nan 0.000 0.449 295 N N 1.058 119.668 118.700 -0.151 0.000 2.036 295 N HA -0.249 4.460 4.740 -0.051 0.000 0.195 295 N C 1.565 176.992 175.510 -0.138 0.000 1.037 295 N CA 2.243 55.257 53.050 -0.059 0.000 0.855 295 N CB -0.246 38.160 38.487 -0.134 0.000 1.033 295 N HN 0.473 nan 8.380 nan 0.000 0.423 296 N N 0.410 118.930 118.700 -0.300 0.000 2.244 296 N HA -0.074 4.635 4.740 -0.051 0.000 0.183 296 N C 1.853 177.231 175.510 -0.221 0.000 1.016 296 N CA 0.542 53.328 53.050 -0.439 0.000 0.866 296 N CB -0.465 37.728 38.487 -0.491 0.000 0.980 296 N HN 0.105 nan 8.380 nan 0.000 0.430 297 V N 1.292 121.128 119.914 -0.130 0.000 2.270 297 V HA -0.181 3.909 4.120 -0.051 0.000 0.245 297 V C 2.382 178.437 176.094 -0.066 0.000 1.043 297 V CA 1.779 64.038 62.300 -0.069 0.000 1.014 297 V CB -1.050 30.771 31.823 -0.005 0.000 0.645 297 V HN 0.298 nan 8.190 nan 0.000 0.447 298 A N 0.143 122.969 122.820 0.009 0.000 1.892 298 A HA -0.244 4.045 4.320 -0.051 0.000 0.218 298 A C 2.422 179.983 177.584 -0.038 0.000 1.188 298 A CA 2.646 54.716 52.037 0.055 0.000 0.631 298 A CB -0.983 18.114 19.000 0.162 0.000 0.822 298 A HN 0.610 nan 8.150 nan 0.000 0.447 299 A N -0.462 122.339 122.820 -0.032 0.000 1.902 299 A HA 0.173 4.462 4.320 -0.051 0.000 0.217 299 A C 2.527 180.070 177.584 -0.068 0.000 1.181 299 A CA 2.196 54.219 52.037 -0.023 0.000 0.623 299 A CB -1.047 17.959 19.000 0.010 0.000 0.818 299 A HN 1.137 nan 8.150 nan 0.000 0.443 300 A N -0.486 122.270 122.820 -0.106 0.000 1.902 300 A HA -0.009 4.280 4.320 -0.051 0.000 0.217 300 A C 2.147 179.615 177.584 -0.193 0.000 1.181 300 A CA 1.534 53.505 52.037 -0.110 0.000 0.623 300 A CB -0.519 18.422 19.000 -0.099 0.000 0.818 300 A HN 0.461 nan 8.150 nan 0.000 0.443 301 L N -1.320 119.686 121.223 -0.361 0.000 2.270 301 L HA -0.115 4.194 4.340 -0.051 0.000 0.210 301 L C 2.701 179.145 176.870 -0.710 0.000 1.104 301 L CA 0.730 55.165 54.840 -0.676 0.000 0.804 301 L CB -0.492 40.849 42.059 -1.197 0.000 0.937 301 L HN 0.646 nan 8.230 nan 0.000 0.450 302 C N 0.347 119.370 119.300 -0.461 0.000 2.413 302 C HA -0.223 4.206 4.460 -0.051 0.000 0.277 302 C C 3.122 178.089 174.990 -0.039 0.000 1.228 302 C CA 1.188 60.146 59.018 -0.100 0.000 1.731 302 C CB -0.654 27.096 27.740 0.017 0.000 2.042 302 C HN 0.579 nan 8.230 nan 0.000 0.468 303 A N 0.114 122.907 122.820 -0.045 0.000 1.972 303 A HA 0.125 4.415 4.320 -0.051 0.000 0.219 303 A C 2.447 180.036 177.584 0.007 0.000 1.169 303 A CA 2.183 54.221 52.037 0.002 0.000 0.635 303 A CB -1.059 17.944 19.000 0.006 0.000 0.810 303 A HN 0.893 nan 8.150 nan 0.000 0.446 304 A N -0.089 122.707 122.820 -0.040 0.000 1.902 304 A HA -0.173 4.117 4.320 -0.051 0.000 0.217 304 A C 1.784 179.383 177.584 0.024 0.000 1.181 304 A CA 1.948 53.980 52.037 -0.007 0.000 0.623 304 A CB -0.543 18.429 19.000 -0.046 0.000 0.818 304 A HN 0.427 nan 8.150 nan 0.000 0.443 305 D N -0.569 119.843 120.400 0.021 0.000 2.144 305 D HA -0.064 4.545 4.640 -0.051 0.000 0.200 305 D C 2.033 178.391 176.300 0.098 0.000 0.978 305 D CA 1.066 55.106 54.000 0.067 0.000 0.833 305 D CB -0.208 40.669 40.800 0.129 0.000 0.961 305 D HN 0.187 nan 8.370 nan 0.000 0.470 306 V N 0.897 120.872 119.914 0.102 0.000 2.261 306 V HA -0.229 3.860 4.120 -0.051 0.000 0.246 306 V C 2.463 178.654 176.094 0.162 0.000 1.047 306 V CA 1.220 63.612 62.300 0.153 0.000 1.015 306 V CB -0.374 31.523 31.823 0.123 0.000 0.642 306 V HN 0.204 nan 8.190 nan 0.000 0.446 307 I N -0.450 120.198 120.570 0.129 0.000 2.208 307 I HA -0.293 3.846 4.170 -0.051 0.000 0.245 307 I C 2.542 178.743 176.117 0.140 0.000 1.097 307 I CA 1.765 63.162 61.300 0.163 0.000 1.363 307 I CB -0.441 37.693 38.000 0.223 0.000 1.051 307 I HN 0.271 nan 8.210 nan 0.000 0.413 308 K N 0.044 120.455 120.400 0.018 0.000 2.057 308 K HA -0.181 4.108 4.320 -0.051 0.000 0.206 308 K C 2.125 178.642 176.600 -0.137 0.000 1.050 308 K CA 1.416 57.536 56.287 -0.277 0.000 0.935 308 K CB -0.303 31.979 32.500 -0.364 0.000 0.715 308 K HN 0.126 nan 8.250 nan 0.000 0.439 309 F N 1.766 121.641 119.950 -0.126 0.000 2.095 309 F HA -0.180 4.315 4.527 -0.053 0.000 0.298 309 F C 1.796 177.549 175.800 -0.078 0.000 1.104 309 F CA 1.405 59.347 58.000 -0.096 0.000 1.232 309 F CB -0.139 38.827 39.000 -0.057 0.000 0.987 309 F HN -0.107 nan 8.300 nan 0.000 0.475 310 I N -0.495 120.006 120.570 -0.116 0.000 2.333 310 I HA -0.081 4.058 4.170 -0.051 0.000 0.246 310 I C 2.631 178.637 176.117 -0.184 0.000 1.106 310 I CA 1.251 62.424 61.300 -0.211 0.000 1.411 310 I CB -1.046 36.926 38.000 -0.045 0.000 1.082 310 I HN 0.222 nan 8.210 nan 0.000 0.420 311 G N -0.149 108.600 108.800 -0.085 0.000 2.572 311 G HA2 -0.140 3.789 3.960 -0.051 0.000 0.216 311 G HA3 -0.140 3.789 3.960 -0.051 0.000 0.216 311 G C 0.912 175.786 174.900 -0.043 0.000 1.133 311 G CA 0.073 45.151 45.100 -0.037 0.000 0.791 311 G HN 0.349 nan 8.290 nan 0.000 0.538 312 K N -1.500 118.808 120.400 -0.153 0.000 3.069 312 K HA -0.279 4.010 4.320 -0.051 0.000 0.267 312 K C 0.728 177.252 176.600 -0.126 0.000 1.082 312 K CA 0.997 57.174 56.287 -0.183 0.000 0.782 312 K CB -1.912 30.482 32.500 -0.176 0.000 1.230 312 K HN 0.810 nan 8.250 nan 0.000 0.488 313 Y N -3.011 117.181 120.300 -0.179 0.000 2.442 313 Y HA 0.462 4.978 4.550 -0.055 0.000 0.250 313 Y C 0.478 176.277 175.900 -0.169 0.000 1.113 313 Y CA -0.118 57.874 58.100 -0.179 0.000 1.273 313 Y CB 0.884 39.225 38.460 -0.197 0.000 1.138 313 Y HN 0.028 nan 8.280 nan 0.000 0.522 314 S N 0.336 115.674 115.700 -0.603 0.000 2.547 314 S HA 0.240 4.680 4.470 -0.051 0.000 0.270 314 S C -1.584 172.812 174.600 -0.340 0.000 1.150 314 S CA -0.861 57.059 58.200 -0.466 0.000 0.850 314 S CB 1.147 63.871 63.200 -0.793 0.000 1.118 314 S HN 0.253 nan 8.310 nan 0.000 0.461 315 E N 2.964 123.062 120.200 -0.170 0.000 2.351 315 E HA 0.215 4.534 4.350 -0.051 0.000 0.266 315 E C -2.320 174.230 176.600 -0.083 0.000 1.031 315 E CA -1.402 54.942 56.400 -0.094 0.000 0.911 315 E CB 0.290 29.967 29.700 -0.038 0.000 0.986 315 E HN 0.350 nan 8.360 nan 0.000 0.446 316 P HA -0.021 nan 4.420 nan 0.000 0.266 316 P C 0.874 178.193 177.300 0.032 0.000 1.195 316 P CA 0.114 63.216 63.100 0.004 0.000 0.768 316 P CB 0.602 32.324 31.700 0.037 0.000 0.838 317 L N 1.719 122.998 121.223 0.094 0.000 2.083 317 L HA -0.164 4.145 4.340 -0.051 0.000 0.209 317 L C 1.839 178.729 176.870 0.033 0.000 1.083 317 L CA 2.078 56.982 54.840 0.107 0.000 0.752 317 L CB -0.740 41.466 42.059 0.245 0.000 0.899 317 L HN 0.441 nan 8.230 nan 0.000 0.433 318 S N -0.947 114.774 115.700 0.036 0.000 2.597 318 S HA 0.187 4.627 4.470 -0.051 0.000 0.224 318 S C 0.633 175.181 174.600 -0.087 0.000 0.955 318 S CA -0.479 57.663 58.200 -0.098 0.000 0.933 318 S CB -0.554 62.570 63.200 -0.126 0.000 0.788 318 S HN 0.187 nan 8.310 nan 0.000 0.488 319 L N 2.945 124.131 121.223 -0.063 0.000 2.615 319 L HA 0.081 4.390 4.340 -0.051 0.000 0.271 319 L C 0.369 177.196 176.870 -0.072 0.000 1.183 319 L CA 0.081 54.874 54.840 -0.078 0.000 0.933 319 L CB -0.447 41.580 42.059 -0.053 0.000 1.199 319 L HN 0.417 nan 8.230 nan 0.000 0.487 320 N N 2.148 120.804 118.700 -0.073 0.000 2.800 320 N HA -0.180 4.529 4.740 -0.051 0.000 0.250 320 N C -0.436 175.033 175.510 -0.069 0.000 1.078 320 N CA 1.153 54.169 53.050 -0.056 0.000 0.804 320 N CB -0.585 37.874 38.487 -0.046 0.000 1.135 320 N HN 0.627 nan 8.380 nan 0.000 0.565 321 K N 0.139 120.484 120.400 -0.092 0.000 2.525 321 K HA 0.370 4.659 4.320 -0.051 0.000 0.254 321 K C -0.465 176.041 176.600 -0.157 0.000 0.934 321 K CA -0.559 55.652 56.287 -0.126 0.000 0.802 321 K CB 2.626 35.038 32.500 -0.146 0.000 1.295 321 K HN 0.043 nan 8.250 nan 0.000 0.433 322 R N 3.870 124.283 120.500 -0.146 0.000 2.255 322 R HA 0.436 4.746 4.340 -0.051 0.000 0.326 322 R C -1.018 175.162 176.300 -0.201 0.000 0.986 322 R CA -0.369 55.642 56.100 -0.148 0.000 0.847 322 R CB 0.485 30.750 30.300 -0.060 0.000 1.111 322 R HN 0.530 nan 8.270 nan 0.000 0.452 323 I N 3.250 123.614 120.570 -0.344 0.000 2.404 323 I HA 0.399 4.538 4.170 -0.051 0.000 0.293 323 I C 0.451 176.525 176.117 -0.072 0.000 0.992 323 I CA -0.731 60.392 61.300 -0.296 0.000 1.149 323 I CB 2.237 39.864 38.000 -0.622 0.000 1.315 323 I HN 0.710 nan 8.210 nan 0.000 0.446 324 G N 7.013 115.890 108.800 0.129 0.000 2.416 324 G HA2 0.721 4.650 3.960 -0.051 0.000 0.324 324 G HA3 0.721 4.650 3.960 -0.051 0.000 0.324 324 G C -0.702 174.438 174.900 0.400 0.000 1.194 324 G CA -0.450 44.773 45.100 0.204 0.000 0.922 324 G HN 0.478 nan 8.290 nan 0.000 0.467 325 I N 2.259 123.023 120.570 0.323 0.000 2.339 325 I HA 0.262 4.401 4.170 -0.051 0.000 0.290 325 I C 0.030 176.378 176.117 0.385 0.000 0.994 325 I CA -0.759 60.785 61.300 0.407 0.000 1.191 325 I CB 1.468 39.644 38.000 0.293 0.000 1.343 325 I HN 0.369 nan 8.210 nan 0.000 0.458 326 W N 4.134 125.498 121.300 0.107 0.000 2.161 326 W HA 0.079 4.700 4.660 -0.064 0.000 0.344 326 W C 1.187 177.759 176.519 0.089 0.000 1.262 326 W CA -0.221 57.179 57.345 0.091 0.000 1.270 326 W CB 1.386 30.888 29.460 0.071 0.000 1.126 326 W HN 0.610 nan 8.180 nan 0.000 0.598 327 S N -1.171 114.684 115.700 0.257 0.000 2.549 327 S HA -0.100 4.339 4.470 -0.051 0.000 0.225 327 S C 0.540 175.248 174.600 0.179 0.000 1.039 327 S CA 0.313 58.632 58.200 0.197 0.000 0.942 327 S CB -0.030 63.274 63.200 0.175 0.000 0.881 327 S HN 0.542 nan 8.310 nan 0.000 0.503 328 D N 0.452 120.971 120.400 0.199 0.000 2.363 328 D HA 0.293 4.902 4.640 -0.051 0.000 0.214 328 D C 0.290 176.690 176.300 0.167 0.000 1.093 328 D CA -0.080 54.011 54.000 0.151 0.000 0.837 328 D CB 0.051 40.913 40.800 0.104 0.000 0.948 328 D HN 0.506 nan 8.370 nan 0.000 0.507 329 E N -0.410 119.923 120.200 0.221 0.000 2.429 329 E HA 0.426 4.746 4.350 -0.051 0.000 0.276 329 E C -0.761 175.908 176.600 0.114 0.000 0.953 329 E CA -0.944 55.530 56.400 0.124 0.000 0.787 329 E CB 2.403 32.131 29.700 0.047 0.000 1.307 329 E HN -0.033 nan 8.360 nan 0.000 0.458 330 I N 2.587 123.182 120.570 0.041 0.000 2.278 330 I HA 0.216 4.355 4.170 -0.051 0.000 0.296 330 I C -0.239 175.864 176.117 -0.024 0.000 1.121 330 I CA 0.400 61.722 61.300 0.037 0.000 1.267 330 I CB 0.068 38.083 38.000 0.024 0.000 1.447 330 I HN 0.170 nan 8.210 nan 0.000 0.509 331 K N 6.912 127.318 120.400 0.009 0.000 2.579 331 K HA 0.535 4.825 4.320 -0.051 0.000 0.257 331 K C -1.806 174.841 176.600 0.079 0.000 0.950 331 K CA -0.493 55.716 56.287 -0.131 0.000 0.862 331 K CB 1.745 33.891 32.500 -0.591 0.000 1.317 331 K HN 0.414 nan 8.250 nan 0.000 0.436 332 I N 3.078 123.688 120.570 0.066 0.000 2.545 332 I HA 0.382 4.521 4.170 -0.051 0.000 0.292 332 I C -0.919 175.307 176.117 0.182 0.000 1.040 332 I CA -0.978 60.454 61.300 0.220 0.000 1.068 332 I CB 1.985 40.093 38.000 0.181 0.000 1.251 332 I HN 0.690 nan 8.210 nan 0.000 0.424 333 H N 3.693 122.889 119.070 0.210 0.000 2.806 333 H HA 0.515 5.039 4.556 -0.054 0.000 0.367 333 H C -1.439 173.976 175.328 0.144 0.000 1.136 333 H CA -0.364 55.763 56.048 0.131 0.000 1.178 333 H CB 2.109 31.943 29.762 0.120 0.000 1.718 333 H HN 0.461 nan 8.280 nan 0.000 0.540 334 S N 3.425 118.751 115.700 -0.622 0.000 2.473 334 S HA 0.392 4.832 4.470 -0.051 0.000 0.307 334 S C -1.118 173.145 174.600 -0.562 0.000 1.094 334 S CA -0.711 57.235 58.200 -0.424 0.000 1.070 334 S CB 0.832 63.884 63.200 -0.246 0.000 1.019 334 S HN 0.723 nan 8.310 nan 0.000 0.480 335 Q N 3.034 122.665 119.800 -0.282 0.000 2.307 335 Q HA 0.347 4.656 4.340 -0.051 0.000 0.262 335 Q C -0.479 175.450 176.000 -0.118 0.000 0.961 335 Q CA -0.785 54.925 55.803 -0.156 0.000 0.882 335 Q CB 1.198 29.903 28.738 -0.054 0.000 1.264 335 Q HN 0.671 nan 8.270 nan 0.000 0.446 336 N N 3.198 121.844 118.700 -0.089 0.000 2.475 336 N HA 0.048 4.757 4.740 -0.051 0.000 0.267 336 N C -0.607 174.865 175.510 -0.064 0.000 1.169 336 N CA 0.442 53.450 53.050 -0.070 0.000 0.947 336 N CB 0.661 39.118 38.487 -0.050 0.000 1.061 336 N HN 0.632 nan 8.380 nan 0.000 0.466 337 M N 2.664 122.228 119.600 -0.060 0.000 2.963 337 M HA 0.241 4.690 4.480 -0.051 0.000 0.350 337 M C 0.724 177.007 176.300 -0.028 0.000 1.253 337 M CA -0.596 54.673 55.300 -0.051 0.000 0.856 337 M CB 0.140 32.712 32.600 -0.047 0.000 1.356 337 M HN 0.391 nan 8.290 nan 0.000 0.510 338 G N 1.061 109.845 108.800 -0.027 0.000 2.636 338 G HA2 0.441 4.370 3.960 -0.051 0.000 0.246 338 G HA3 0.441 4.370 3.960 -0.051 0.000 0.246 338 G C 0.403 175.300 174.900 -0.004 0.000 1.216 338 G CA -0.441 44.650 45.100 -0.016 0.000 0.854 338 G HN 0.691 nan 8.290 nan 0.000 0.572 339 R N -0.536 119.967 120.500 0.005 0.000 2.640 339 R HA 0.465 4.775 4.340 -0.051 0.000 0.270 339 R C 0.563 176.866 176.300 0.006 0.000 1.024 339 R CA 0.584 56.693 56.100 0.015 0.000 1.085 339 R CB 0.203 30.514 30.300 0.018 0.000 0.963 339 R HN 1.044 nan 8.270 nan 0.000 0.426 340 S N 3.147 118.852 115.700 0.008 0.000 2.552 340 S HA 0.508 4.947 4.470 -0.051 0.000 0.314 340 S C -1.617 172.987 174.600 0.006 0.000 1.099 340 S CA -1.550 56.651 58.200 0.002 0.000 1.070 340 S CB 1.845 65.043 63.200 -0.003 0.000 0.998 340 S HN 0.623 nan 8.310 nan 0.000 0.474 341 P HA -0.107 nan 4.420 nan 0.000 0.217 341 P C 1.222 178.524 177.300 0.004 0.000 1.148 341 P CA 0.958 64.061 63.100 0.004 0.000 0.828 341 P CB 0.036 31.737 31.700 0.002 0.000 0.783 342 V N -1.247 118.667 119.914 0.001 0.000 3.647 342 V HA 0.153 4.242 4.120 -0.051 0.000 0.279 342 V C 0.892 176.986 176.094 0.000 0.000 1.314 342 V CA -0.391 61.909 62.300 0.000 0.000 1.125 342 V CB -1.187 30.635 31.823 -0.002 0.000 0.907 342 V HN 0.122 nan 8.190 nan 0.000 0.434 343 C N 0.767 120.068 119.300 0.002 0.000 2.538 343 C HA 0.108 4.538 4.460 -0.051 0.000 0.408 343 C C 2.338 177.330 174.990 0.003 0.000 1.421 343 C CA 1.185 60.204 59.018 0.002 0.000 1.642 343 C CB -0.170 27.574 27.740 0.007 0.000 2.553 343 C HN 0.680 nan 8.230 nan 0.000 0.604 344 S N 2.849 118.551 115.700 0.002 0.000 2.447 344 S HA -0.085 4.354 4.470 -0.051 0.000 0.233 344 S C 1.555 176.156 174.600 0.002 0.000 1.006 344 S CA 1.444 59.645 58.200 0.002 0.000 0.957 344 S CB 0.038 63.240 63.200 0.003 0.000 0.773 344 S HN 0.802 nan 8.310 nan 0.000 0.507 345 V N 0.460 120.376 119.914 0.004 0.000 2.521 345 V HA 0.063 4.152 4.120 -0.051 0.000 0.239 345 V C 1.502 177.596 176.094 -0.000 0.000 1.053 345 V CA 1.010 63.310 62.300 0.001 0.000 1.073 345 V CB -0.294 31.530 31.823 0.002 0.000 0.746 345 V HN 0.740 nan 8.190 nan 0.000 0.476 346 C N -0.589 118.715 119.300 0.006 0.000 2.662 346 C HA 0.908 5.337 4.460 -0.051 0.000 0.408 346 C C 1.125 176.127 174.990 0.020 0.000 2.199 346 C CA -0.424 58.606 59.018 0.020 0.000 1.790 346 C CB 0.384 28.150 27.740 0.044 0.000 2.162 346 C HN 1.074 nan 8.230 nan 0.000 0.448 347 G N 0.000 108.816 108.800 0.027 0.000 5.446 347 G HA2 0.000 3.929 3.960 -0.051 0.000 0.244 347 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 347 G CA 0.000 45.111 45.100 0.019 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925