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 3h5n_1_C 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 QKXXXXXXGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 D N 3.272 123.655 120.400 -0.027 0.000 2.304 2 D HA 0.465 5.106 4.640 0.001 0.000 0.247 2 D C -1.287 174.957 176.300 -0.093 0.000 1.089 2 D CA 0.723 54.759 54.000 0.059 0.000 0.910 2 D CB 0.644 41.478 40.800 0.057 0.000 1.199 2 D HN 0.329 nan 8.370 nan 0.000 0.426 3 Y N 0.313 120.768 120.300 0.257 0.000 2.549 3 Y HA 0.588 5.139 4.550 0.001 0.000 0.339 3 Y C 0.093 176.136 175.900 0.238 0.000 1.053 3 Y CA -0.945 57.258 58.100 0.172 0.000 1.105 3 Y CB 1.957 40.463 38.460 0.075 0.000 1.258 3 Y HN 0.182 nan 8.280 nan 0.000 0.478 4 I N 2.367 123.094 120.570 0.261 0.000 2.722 4 I HA 0.299 4.470 4.170 0.001 0.000 0.295 4 I C -1.599 174.594 176.117 0.125 0.000 1.161 4 I CA -1.195 60.235 61.300 0.216 0.000 1.032 4 I CB 1.498 39.583 38.000 0.142 0.000 1.244 4 I HN 0.522 nan 8.210 nan 0.000 0.421 5 L N 7.031 128.328 121.223 0.123 0.000 2.534 5 L HA 0.355 4.696 4.340 0.001 0.000 0.271 5 L C 0.614 177.441 176.870 -0.072 0.000 1.178 5 L CA 0.582 55.436 54.840 0.023 0.000 0.907 5 L CB 0.487 42.571 42.059 0.042 0.000 1.164 5 L HN 0.650 nan 8.230 nan 0.000 0.482 6 G N 4.912 113.579 108.800 -0.221 0.000 2.441 6 G HA2 0.106 4.066 3.960 0.001 0.000 0.243 6 G HA3 0.106 4.066 3.960 0.001 0.000 0.243 6 G C 0.672 175.209 174.900 -0.605 0.000 1.281 6 G CA -0.506 44.254 45.100 -0.567 0.000 0.854 6 G HN 0.818 nan 8.290 nan 0.000 0.560 7 R N 1.085 121.385 120.500 -0.334 0.000 2.280 7 R HA -0.063 4.278 4.340 0.001 0.000 0.207 7 R C 1.243 177.482 176.300 -0.101 0.000 1.043 7 R CA 0.927 56.947 56.100 -0.134 0.000 1.006 7 R CB -0.083 30.228 30.300 0.017 0.000 0.885 7 R HN 0.910 nan 8.270 nan 0.000 0.467 8 Y N -1.093 119.243 120.300 0.059 0.000 2.529 8 Y HA 0.187 4.737 4.550 0.001 0.000 0.290 8 Y C 0.756 176.672 175.900 0.027 0.000 1.177 8 Y CA -0.710 57.421 58.100 0.051 0.000 1.305 8 Y CB -0.384 38.116 38.460 0.067 0.000 1.047 8 Y HN -0.221 nan 8.280 nan 0.000 0.522 9 V N 3.597 123.354 119.914 -0.261 0.000 2.498 9 V HA 0.448 4.569 4.120 0.001 0.000 0.279 9 V C -0.339 175.671 176.094 -0.140 0.000 1.048 9 V CA -0.994 61.175 62.300 -0.219 0.000 0.967 9 V CB 0.944 32.537 31.823 -0.383 0.000 0.988 9 V HN 0.490 nan 8.190 nan 0.000 0.473 10 K N 5.890 126.219 120.400 -0.117 0.000 2.444 10 K HA 0.796 5.117 4.320 0.001 0.000 0.252 10 K C -1.563 175.015 176.600 -0.037 0.000 0.993 10 K CA -1.041 55.215 56.287 -0.050 0.000 0.847 10 K CB 2.547 35.044 32.500 -0.006 0.000 1.340 10 K HN 0.599 nan 8.250 nan 0.000 0.446 11 I N 0.562 121.155 120.570 0.039 0.000 2.686 11 I HA 0.556 4.727 4.170 0.001 0.000 0.295 11 I C -1.330 174.920 176.117 0.222 0.000 1.114 11 I CA -0.916 60.474 61.300 0.150 0.000 1.038 11 I CB 2.422 40.504 38.000 0.137 0.000 1.238 11 I HN 0.918 nan 8.210 nan 0.000 0.420 12 A N 5.024 128.019 122.820 0.291 0.000 2.398 12 A HA 0.644 4.965 4.320 0.001 0.000 0.301 12 A C -0.729 176.926 177.584 0.118 0.000 1.041 12 A CA -0.664 51.494 52.037 0.203 0.000 0.711 12 A CB 1.561 20.601 19.000 0.067 0.000 1.240 12 A HN 0.775 nan 8.150 nan 0.000 0.420 13 R N 1.500 122.024 120.500 0.041 0.000 2.401 13 R HA 0.423 4.764 4.340 0.001 0.000 0.299 13 R C -1.572 174.644 176.300 -0.140 0.000 1.064 13 R CA 0.298 56.188 56.100 -0.350 0.000 1.000 13 R CB 0.250 30.496 30.300 -0.090 0.000 0.973 13 R HN 0.772 nan 8.270 nan 0.000 0.438 14 Y N 4.251 124.315 120.300 -0.393 0.000 2.474 14 Y HA 0.335 4.885 4.550 0.001 0.000 0.326 14 Y C 0.229 176.038 175.900 -0.152 0.000 1.160 14 Y CA 0.493 58.454 58.100 -0.231 0.000 1.056 14 Y CB 1.396 39.727 38.460 -0.216 0.000 1.330 14 Y HN 0.930 nan 8.280 nan 0.000 0.447 15 G N 2.742 111.063 108.800 -0.800 0.000 2.611 15 G HA2 -0.379 3.582 3.960 0.001 0.000 0.301 15 G HA3 -0.379 3.582 3.960 0.001 0.000 0.301 15 G C 1.032 175.816 174.900 -0.194 0.000 1.233 15 G CA 1.163 45.953 45.100 -0.517 0.000 0.993 15 G HN 1.643 nan 8.290 nan 0.000 0.553 16 S N -0.005 115.671 115.700 -0.040 0.000 2.501 16 S HA 0.474 4.945 4.470 0.001 0.000 0.220 16 S C 1.572 176.117 174.600 -0.090 0.000 0.997 16 S CA 1.232 59.398 58.200 -0.055 0.000 0.919 16 S CB 0.450 63.633 63.200 -0.028 0.000 0.778 16 S HN 1.944 nan 8.310 nan 0.000 0.523 17 G N 0.409 109.137 108.800 -0.120 0.000 2.890 17 G HA2 0.688 4.649 3.960 0.001 0.000 0.199 17 G HA3 0.688 4.649 3.960 0.001 0.000 0.199 17 G C 0.022 174.445 174.900 -0.795 0.000 1.729 17 G CA -0.054 44.873 45.100 -0.289 0.000 0.767 17 G HN 0.912 nan 8.290 nan 0.000 0.804 18 G N -1.401 106.847 108.800 -0.921 0.000 2.495 18 G HA2 0.496 4.457 3.960 0.001 0.000 0.294 18 G HA3 0.496 4.457 3.960 0.001 0.000 0.294 18 G C -1.924 172.856 174.900 -0.201 0.000 1.397 18 G CA -0.819 43.608 45.100 -1.122 0.000 0.790 18 G HN 0.514 nan 8.290 nan 0.000 0.486 19 L N 0.183 121.451 121.223 0.075 0.000 2.309 19 L HA 0.692 5.032 4.340 0.001 0.000 0.282 19 L C -0.389 176.688 176.870 0.345 0.000 1.036 19 L CA -1.095 53.882 54.840 0.227 0.000 0.806 19 L CB 1.954 44.041 42.059 0.047 0.000 1.220 19 L HN 0.254 nan 8.230 nan 0.000 0.429 20 V N 1.969 122.054 119.914 0.284 0.000 2.444 20 V HA 0.876 4.997 4.120 0.001 0.000 0.294 20 V C 0.352 176.347 176.094 -0.165 0.000 1.022 20 V CA -0.366 61.998 62.300 0.108 0.000 0.850 20 V CB 1.004 32.974 31.823 0.245 0.000 0.992 20 V HN 1.017 nan 8.190 nan 0.000 0.426 21 G N 3.414 111.979 108.800 -0.392 0.000 2.699 21 G HA2 0.392 4.353 3.960 0.001 0.000 0.686 21 G HA3 0.392 4.353 3.960 0.001 0.000 0.686 21 G C -0.213 174.659 174.900 -0.048 0.000 1.301 21 G CA -0.319 44.543 45.100 -0.396 0.000 0.816 21 G HN 1.416 nan 8.290 nan 0.000 0.595 22 G N -1.007 107.820 108.800 0.045 0.000 2.519 22 G HA2 1.021 4.982 3.960 0.001 0.000 0.307 22 G HA3 1.021 4.982 3.960 0.001 0.000 0.307 22 G C 0.760 175.718 174.900 0.096 0.000 1.266 22 G CA 1.217 46.355 45.100 0.064 0.000 0.970 22 G HN 2.722 nan 8.290 nan 0.000 0.481 23 G N -0.088 108.755 108.800 0.072 0.000 2.542 23 G HA2 0.220 4.181 3.960 0.001 0.000 0.235 23 G HA3 0.220 4.181 3.960 0.001 0.000 0.235 23 G C 1.351 176.302 174.900 0.085 0.000 1.286 23 G CA 0.471 45.618 45.100 0.077 0.000 0.904 23 G HN 1.873 nan 8.290 nan 0.000 0.577 24 G N -0.407 108.447 108.800 0.089 0.000 2.470 24 G HA2 -0.030 3.931 3.960 0.001 0.000 0.220 24 G HA3 -0.030 3.931 3.960 0.001 0.000 0.220 24 G C 1.425 176.380 174.900 0.092 0.000 1.121 24 G CA 1.677 46.831 45.100 0.091 0.000 0.766 24 G HN 0.637 nan 8.290 nan 0.000 0.553 25 K N 0.509 120.971 120.400 0.104 0.000 2.444 25 K HA 0.079 4.400 4.320 0.001 0.000 0.193 25 K C 0.717 177.471 176.600 0.256 0.000 1.024 25 K CA -0.232 56.135 56.287 0.133 0.000 1.077 25 K CB 0.308 32.887 32.500 0.131 0.000 0.833 25 K HN 0.496 nan 8.250 nan 0.000 0.517 26 E N 2.138 122.462 120.200 0.206 0.000 2.465 26 E HA -0.086 4.265 4.350 0.001 0.000 0.260 26 E C -0.553 176.181 176.600 0.224 0.000 0.980 26 E CA 0.388 56.906 56.400 0.198 0.000 0.927 26 E CB 0.497 30.257 29.700 0.100 0.000 0.934 26 E HN -0.027 nan 8.360 nan 0.000 0.459 27 Q N 3.534 123.514 119.800 0.300 0.000 2.331 27 Q HA 0.139 4.480 4.340 0.001 0.000 0.267 27 Q C -1.227 174.979 176.000 0.342 0.000 1.006 27 Q CA -0.762 55.246 55.803 0.342 0.000 0.818 27 Q CB 1.618 30.672 28.738 0.527 0.000 1.276 27 Q HN 0.567 nan 8.270 nan 0.000 0.450 28 Y N 2.471 122.861 120.300 0.150 0.000 2.341 28 Y HA 0.353 4.904 4.550 0.000 0.000 0.340 28 Y C -0.784 175.184 175.900 0.113 0.000 0.997 28 Y CA -1.057 57.112 58.100 0.115 0.000 1.149 28 Y CB 0.952 39.473 38.460 0.103 0.000 1.171 28 Y HN 0.337 nan 8.280 nan 0.000 0.494 29 V N 6.133 125.908 119.914 -0.230 0.000 2.313 29 V HA 0.550 4.671 4.120 0.001 0.000 0.278 29 V C 0.564 176.314 176.094 -0.573 0.000 1.017 29 V CA 0.556 62.661 62.300 -0.325 0.000 0.823 29 V CB 0.423 32.188 31.823 -0.096 0.000 1.010 29 V HN 1.007 nan 8.190 nan 0.000 0.443 30 E N 4.566 124.333 120.200 -0.720 0.000 2.285 30 E HA -0.036 4.314 4.350 0.001 0.000 0.194 30 E C 1.100 177.560 176.600 -0.234 0.000 0.997 30 E CA 0.921 56.962 56.400 -0.599 0.000 0.845 30 E CB -0.147 29.293 29.700 -0.433 0.000 0.782 30 E HN 0.815 nan 8.360 nan 0.000 0.491 31 N N 1.100 119.703 118.700 -0.163 0.000 2.420 31 N HA 0.074 4.815 4.740 0.001 0.000 0.262 31 N C 0.922 176.435 175.510 0.004 0.000 1.144 31 N CA -0.148 52.863 53.050 -0.066 0.000 0.952 31 N CB 0.952 39.407 38.487 -0.053 0.000 1.081 31 N HN 0.308 nan 8.380 nan 0.000 0.480 32 L N 4.953 126.191 121.223 0.026 0.000 1.989 32 L HA -0.217 4.123 4.340 0.001 0.000 0.211 32 L C 2.472 179.435 176.870 0.156 0.000 1.071 32 L CA 1.846 56.752 54.840 0.110 0.000 0.749 32 L CB -0.674 41.428 42.059 0.071 0.000 0.890 32 L HN 0.566 nan 8.230 nan 0.000 0.431 33 V N -0.558 119.402 119.914 0.076 0.000 2.332 33 V HA -0.314 3.807 4.120 0.001 0.000 0.248 33 V C 2.430 178.545 176.094 0.035 0.000 1.055 33 V CA 2.565 64.895 62.300 0.050 0.000 1.038 33 V CB -0.570 31.267 31.823 0.023 0.000 0.651 33 V HN 0.407 nan 8.190 nan 0.000 0.450 34 L N -1.484 119.755 121.223 0.026 0.000 2.044 34 L HA -0.061 4.280 4.340 0.001 0.000 0.205 34 L C 2.272 179.129 176.870 -0.021 0.000 1.075 34 L CA 2.379 57.205 54.840 -0.022 0.000 0.747 34 L CB -0.739 41.286 42.059 -0.056 0.000 0.903 34 L HN 0.682 nan 8.230 nan 0.000 0.435 35 W N 1.066 122.284 121.300 -0.137 0.000 2.335 35 W HA -0.218 4.443 4.660 0.002 0.000 0.311 35 W C 2.332 178.805 176.519 -0.076 0.000 1.213 35 W CA 2.294 59.566 57.345 -0.121 0.000 1.274 35 W CB -0.131 29.284 29.460 -0.075 0.000 1.148 35 W HN 0.248 nan 8.180 nan 0.000 0.498 36 E N -0.308 119.869 120.200 -0.038 0.000 2.110 36 E HA -0.236 4.115 4.350 0.001 0.000 0.193 36 E C 1.840 178.309 176.600 -0.219 0.000 0.988 36 E CA 1.301 57.575 56.400 -0.210 0.000 0.804 36 E CB -0.433 29.262 29.700 -0.008 0.000 0.745 36 E HN 0.304 nan 8.360 nan 0.000 0.458 37 N N 0.893 119.514 118.700 -0.131 0.000 2.188 37 N HA -0.095 4.646 4.740 0.001 0.000 0.184 37 N C 1.866 177.292 175.510 -0.140 0.000 1.018 37 N CA 0.777 53.767 53.050 -0.100 0.000 0.858 37 N CB -0.149 38.308 38.487 -0.049 0.000 0.989 37 N HN 0.177 nan 8.380 nan 0.000 0.426 38 I N 0.801 121.242 120.570 -0.215 0.000 2.226 38 I HA -0.236 3.935 4.170 0.001 0.000 0.245 38 I C 2.116 178.114 176.117 -0.198 0.000 1.100 38 I CA 0.813 61.990 61.300 -0.206 0.000 1.374 38 I CB -0.283 37.539 38.000 -0.296 0.000 1.057 38 I HN 0.121 nan 8.210 nan 0.000 0.413 39 I N -0.352 119.999 120.570 -0.365 0.000 2.252 39 I HA -0.208 3.963 4.170 0.001 0.000 0.245 39 I C 2.258 178.297 176.117 -0.130 0.000 1.102 39 I CA 1.599 62.712 61.300 -0.313 0.000 1.385 39 I CB -0.556 37.107 38.000 -0.563 0.000 1.064 39 I HN -0.026 nan 8.210 nan 0.000 0.414 40 K N 0.654 120.973 120.400 -0.134 0.000 2.097 40 K HA -0.108 4.212 4.320 0.001 0.000 0.206 40 K C 2.057 178.718 176.600 0.102 0.000 1.049 40 K CA 2.118 58.385 56.287 -0.034 0.000 0.933 40 K CB -0.485 31.986 32.500 -0.048 0.000 0.717 40 K HN 0.466 nan 8.250 nan 0.000 0.442 41 T N 0.981 115.570 114.554 0.057 0.000 2.737 41 T HA -0.104 4.247 4.350 0.001 0.000 0.265 41 T C 2.019 176.855 174.700 0.226 0.000 1.038 41 T CA 1.230 63.371 62.100 0.070 0.000 1.144 41 T CB -0.266 68.499 68.868 -0.172 0.000 0.866 41 T HN 0.311 nan 8.240 nan 0.000 0.434 42 A N 0.972 123.887 122.820 0.158 0.000 1.873 42 A HA -0.189 4.132 4.320 0.001 0.000 0.218 42 A C 2.074 179.797 177.584 0.233 0.000 1.193 42 A CA 1.983 54.133 52.037 0.189 0.000 0.629 42 A CB -1.315 17.726 19.000 0.068 0.000 0.826 42 A HN 0.599 nan 8.150 nan 0.000 0.447 43 Y N 0.388 120.719 120.300 0.051 0.000 2.181 43 Y HA -0.339 4.212 4.550 0.001 0.000 0.284 43 Y C 2.460 178.383 175.900 0.037 0.000 1.179 43 Y CA 1.752 59.869 58.100 0.029 0.000 1.179 43 Y CB -0.661 37.793 38.460 -0.011 0.000 0.973 43 Y HN 0.401 nan 8.280 nan 0.000 0.519 44 C N -0.434 118.940 119.300 0.123 0.000 2.437 44 C HA -0.083 4.377 4.460 0.001 0.000 0.283 44 C C 1.824 176.638 174.990 -0.294 0.000 1.424 44 C CA 0.580 59.535 59.018 -0.105 0.000 1.782 44 C CB -1.952 25.739 27.740 -0.080 0.000 1.833 44 C HN 0.508 nan 8.230 nan 0.000 0.532 45 F N -0.254 119.723 119.950 0.045 0.000 2.647 45 F HA 0.336 4.864 4.527 0.001 0.000 0.300 45 F C 1.694 177.492 175.800 -0.004 0.000 1.106 45 F CA -0.159 57.878 58.000 0.062 0.000 1.313 45 F CB -0.576 38.493 39.000 0.116 0.000 1.007 45 F HN 0.123 nan 8.300 nan 0.000 0.536 46 I N -0.085 120.498 120.570 0.022 0.000 2.208 46 I HA -0.201 3.970 4.170 0.001 0.000 0.245 46 I C 1.490 177.601 176.117 -0.009 0.000 1.097 46 I CA 1.243 62.519 61.300 -0.040 0.000 1.363 46 I CB -0.361 37.528 38.000 -0.185 0.000 1.051 46 I HN 0.139 nan 8.210 nan 0.000 0.413 47 T N -0.693 113.845 114.554 -0.027 0.000 2.907 47 T HA 0.340 4.690 4.350 0.001 0.000 0.284 47 T C -2.526 172.217 174.700 0.071 0.000 1.004 47 T CA -2.262 59.842 62.100 0.006 0.000 1.063 47 T CB 1.308 70.158 68.868 -0.029 0.000 0.992 47 T HN -0.133 nan 8.240 nan 0.000 0.483 48 P HA 0.246 nan 4.420 nan 0.000 0.261 48 P C -0.836 176.545 177.300 0.136 0.000 1.203 48 P CA -0.065 63.115 63.100 0.134 0.000 0.767 48 P CB 0.236 31.990 31.700 0.090 0.000 0.785 49 S N 1.420 117.263 115.700 0.239 0.000 2.548 49 S HA 0.392 4.862 4.470 0.001 0.000 0.276 49 S C -0.038 174.779 174.600 0.363 0.000 1.129 49 S CA -0.682 57.629 58.200 0.185 0.000 0.931 49 S CB 1.295 64.492 63.200 -0.004 0.000 1.068 49 S HN 0.543 nan 8.310 nan 0.000 0.480 50 S N 1.914 117.767 115.700 0.256 0.000 2.580 50 S HA 0.109 4.579 4.470 0.001 0.000 0.266 50 S C 0.957 175.792 174.600 0.391 0.000 1.354 50 S CA -0.233 58.171 58.200 0.340 0.000 1.008 50 S CB -0.059 63.259 63.200 0.196 0.000 0.898 50 S HN 0.782 nan 8.310 nan 0.000 0.555 51 Y N 2.173 122.653 120.300 0.301 0.000 2.128 51 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 51 Y C 2.779 178.689 175.900 0.016 0.000 1.154 51 Y CA 2.695 60.887 58.100 0.154 0.000 1.149 51 Y CB -1.163 37.174 38.460 -0.205 0.000 0.976 51 Y HN 0.951 nan 8.280 nan 0.000 0.505 52 T N -1.561 113.052 114.554 0.098 0.000 2.737 52 T HA -0.165 4.186 4.350 0.001 0.000 0.265 52 T C 2.096 176.690 174.700 -0.177 0.000 1.038 52 T CA 1.320 63.380 62.100 -0.066 0.000 1.144 52 T CB -1.137 67.746 68.868 0.026 0.000 0.866 52 T HN 0.386 nan 8.240 nan 0.000 0.434 53 A N 2.090 124.852 122.820 -0.097 0.000 1.902 53 A HA 0.308 4.628 4.320 0.001 0.000 0.217 53 A C 2.855 180.305 177.584 -0.224 0.000 1.181 53 A CA 2.025 53.989 52.037 -0.121 0.000 0.623 53 A CB -1.466 17.504 19.000 -0.050 0.000 0.818 53 A HN 0.769 nan 8.150 nan 0.000 0.443 54 A N -0.423 122.214 122.820 -0.305 0.000 1.877 54 A HA -0.076 4.245 4.320 0.001 0.000 0.216 54 A C 2.135 179.401 177.584 -0.530 0.000 1.186 54 A CA 1.796 53.550 52.037 -0.473 0.000 0.620 54 A CB -0.719 17.693 19.000 -0.980 0.000 0.822 54 A HN 0.750 nan 8.150 nan 0.000 0.443 55 L N 0.008 120.692 121.223 -0.898 0.000 2.079 55 L HA -0.180 4.161 4.340 0.001 0.000 0.210 55 L C 2.153 178.644 176.870 -0.633 0.000 1.081 55 L CA 2.293 56.349 54.840 -1.306 0.000 0.752 55 L CB -0.654 40.610 42.059 -1.325 0.000 0.896 55 L HN 0.389 nan 8.230 nan 0.000 0.433 56 E N -0.491 119.466 120.200 -0.405 0.000 2.171 56 E HA -0.219 4.132 4.350 0.001 0.000 0.197 56 E C 1.992 178.475 176.600 -0.194 0.000 0.997 56 E CA 1.855 58.109 56.400 -0.244 0.000 0.810 56 E CB -0.438 29.159 29.700 -0.172 0.000 0.738 56 E HN 0.769 nan 8.360 nan 0.000 0.467 57 T N -2.500 111.935 114.554 -0.198 0.000 3.086 57 T HA 0.437 4.788 4.350 0.001 0.000 0.250 57 T C 0.688 175.345 174.700 -0.071 0.000 1.074 57 T CA 0.197 62.232 62.100 -0.108 0.000 0.988 57 T CB 0.329 69.150 68.868 -0.078 0.000 0.988 57 T HN 0.086 nan 8.240 nan 0.000 0.530 58 A N 1.424 124.166 122.820 -0.131 0.000 2.293 58 A HA 0.682 5.002 4.320 0.001 0.000 0.302 58 A C 0.103 177.653 177.584 -0.056 0.000 1.119 58 A CA -0.938 51.073 52.037 -0.043 0.000 0.823 58 A CB 0.318 19.307 19.000 -0.019 0.000 1.097 58 A HN 0.461 nan 8.150 nan 0.000 0.491 59 N N -0.017 118.676 118.700 -0.011 0.000 2.541 59 N HA 0.349 5.089 4.740 0.001 0.000 0.297 59 N C -0.693 174.815 175.510 -0.003 0.000 1.503 59 N CA -0.036 53.001 53.050 -0.022 0.000 0.919 59 N CB 0.466 38.937 38.487 -0.027 0.000 1.305 59 N HN 0.712 nan 8.380 nan 0.000 0.501 60 I N -4.092 116.490 120.570 0.020 0.000 2.892 60 I HA 0.763 4.934 4.170 0.001 0.000 0.306 60 I C -2.514 173.627 176.117 0.041 0.000 1.078 60 I CA -2.661 58.665 61.300 0.042 0.000 1.032 60 I CB 1.330 39.380 38.000 0.082 0.000 1.229 60 I HN -0.234 nan 8.210 nan 0.000 0.435 61 P HA 0.021 nan 4.420 nan 0.000 0.266 61 P C 0.516 177.863 177.300 0.078 0.000 1.193 61 P CA -0.013 63.112 63.100 0.042 0.000 0.770 61 P CB 0.572 32.298 31.700 0.043 0.000 0.836 62 E N 2.701 122.932 120.200 0.052 0.000 2.097 62 E HA -0.245 4.105 4.350 0.001 0.000 0.196 62 E C 1.534 178.239 176.600 0.175 0.000 1.000 62 E CA 1.668 58.117 56.400 0.082 0.000 0.804 62 E CB 0.084 29.811 29.700 0.045 0.000 0.740 62 E HN 0.561 nan 8.360 nan 0.000 0.454 63 K N 0.009 120.486 120.400 0.127 0.000 2.148 63 K HA -0.110 4.211 4.320 0.001 0.000 0.204 63 K C 1.532 178.216 176.600 0.140 0.000 1.050 63 K CA 1.486 57.849 56.287 0.126 0.000 0.942 63 K CB -0.016 32.532 32.500 0.079 0.000 0.724 63 K HN -0.075 nan 8.250 nan 0.000 0.446 64 D N 0.619 121.098 120.400 0.133 0.000 2.149 64 D HA -0.096 4.544 4.640 0.001 0.000 0.201 64 D C 1.691 178.088 176.300 0.161 0.000 0.972 64 D CA 0.745 54.813 54.000 0.114 0.000 0.835 64 D CB -0.260 40.590 40.800 0.082 0.000 0.966 64 D HN 0.160 nan 8.370 nan 0.000 0.476 65 F N 2.095 122.088 119.950 0.071 0.000 2.091 65 F HA -0.262 4.266 4.527 0.002 0.000 0.299 65 F C 2.506 178.440 175.800 0.223 0.000 1.103 65 F CA 1.469 59.528 58.000 0.098 0.000 1.228 65 F CB -0.136 38.861 39.000 -0.005 0.000 0.984 65 F HN -0.151 nan 8.300 nan 0.000 0.477 66 S N 0.585 116.544 115.700 0.431 0.000 2.359 66 S HA -0.236 4.235 4.470 0.001 0.000 0.224 66 S C 1.730 176.483 174.600 0.255 0.000 1.035 66 S CA 1.412 59.852 58.200 0.400 0.000 1.018 66 S CB -0.634 62.742 63.200 0.294 0.000 0.876 66 S HN 0.436 nan 8.310 nan 0.000 0.448 67 N N 1.233 120.032 118.700 0.165 0.000 2.036 67 N HA -0.121 4.619 4.740 0.001 0.000 0.195 67 N C 1.913 177.487 175.510 0.106 0.000 1.037 67 N CA 1.531 54.647 53.050 0.111 0.000 0.855 67 N CB -1.020 37.508 38.487 0.068 0.000 1.033 67 N HN 0.406 nan 8.380 nan 0.000 0.423 68 C N 0.250 119.585 119.300 0.059 0.000 2.429 68 C HA -0.075 4.386 4.460 0.001 0.000 0.277 68 C C 2.545 177.565 174.990 0.051 0.000 1.262 68 C CA -0.062 58.970 59.018 0.023 0.000 1.733 68 C CB -1.498 26.198 27.740 -0.074 0.000 2.010 68 C HN 0.402 nan 8.230 nan 0.000 0.483 69 F N 2.491 122.344 119.950 -0.162 0.000 2.095 69 F HA -0.185 4.343 4.527 0.001 0.000 0.298 69 F C 2.662 178.381 175.800 -0.135 0.000 1.104 69 F CA 2.753 60.641 58.000 -0.188 0.000 1.232 69 F CB -0.589 38.390 39.000 -0.036 0.000 0.987 69 F HN 0.159 nan 8.300 nan 0.000 0.475 70 R N 0.356 120.901 120.500 0.076 0.000 2.083 70 R HA -0.222 4.119 4.340 0.001 0.000 0.237 70 R C 2.195 178.418 176.300 -0.128 0.000 1.137 70 R CA 1.921 57.996 56.100 -0.042 0.000 0.951 70 R CB -2.445 27.895 30.300 0.066 0.000 0.851 70 R HN 0.607 nan 8.270 nan 0.000 0.434 71 F N 1.138 120.993 119.950 -0.159 0.000 2.095 71 F HA -0.106 4.422 4.527 0.001 0.000 0.298 71 F C 2.104 177.771 175.800 -0.222 0.000 1.104 71 F CA 1.976 59.885 58.000 -0.152 0.000 1.232 71 F CB -0.197 38.766 39.000 -0.062 0.000 0.987 71 F HN 0.142 nan 8.300 nan 0.000 0.475 72 L N 0.313 121.446 121.223 -0.149 0.000 2.056 72 L HA -0.211 4.130 4.340 0.001 0.000 0.207 72 L C 2.664 179.224 176.870 -0.516 0.000 1.078 72 L CA 1.662 56.353 54.840 -0.248 0.000 0.749 72 L CB -0.768 41.207 42.059 -0.140 0.000 0.901 72 L HN 0.107 nan 8.230 nan 0.000 0.433 73 K N 0.259 120.274 120.400 -0.641 0.000 2.057 73 K HA -0.193 4.127 4.320 0.001 0.000 0.206 73 K C 1.972 178.226 176.600 -0.577 0.000 1.050 73 K CA 1.448 57.362 56.287 -0.622 0.000 0.935 73 K CB 0.053 32.062 32.500 -0.818 0.000 0.715 73 K HN 0.335 nan 8.250 nan 0.000 0.439 74 E N 0.148 119.971 120.200 -0.629 0.000 2.153 74 E HA -0.122 4.228 4.350 0.001 0.000 0.194 74 E C 1.328 177.219 176.600 -1.182 0.000 0.988 74 E CA 0.774 56.730 56.400 -0.740 0.000 0.811 74 E CB 0.082 29.476 29.700 -0.510 0.000 0.746 74 E HN 0.290 nan 8.360 nan 0.000 0.466 75 N N -0.105 117.872 118.700 -1.205 0.000 2.336 75 N HA -0.008 4.733 4.740 0.001 0.000 0.189 75 N C -0.473 174.273 175.510 -1.275 0.000 1.113 75 N CA 0.266 52.453 53.050 -1.437 0.000 0.858 75 N CB 0.402 37.733 38.487 -1.925 0.000 0.970 75 N HN 0.067 nan 8.380 nan 0.000 0.471 76 F N -1.503 118.106 119.950 -0.569 0.000 3.057 76 F HA -0.241 4.287 4.527 0.001 0.000 0.287 76 F C 0.663 176.431 175.800 -0.053 0.000 0.834 76 F CA -0.147 57.703 58.000 -0.250 0.000 1.147 76 F CB -2.817 36.100 39.000 -0.139 0.000 1.245 76 F HN -0.008 nan 8.300 nan 0.000 0.509 77 F N 0.295 120.236 119.950 -0.015 0.000 2.293 77 F HA 0.175 4.702 4.527 0.001 0.000 0.297 77 F C 1.739 177.469 175.800 -0.118 0.000 1.089 77 F CA 0.432 58.398 58.000 -0.055 0.000 1.377 77 F CB -0.305 38.627 39.000 -0.114 0.000 1.051 77 F HN 0.149 nan 8.300 nan 0.000 0.511 78 I N -0.083 120.476 120.570 -0.019 0.000 2.562 78 I HA 0.619 4.790 4.170 0.001 0.000 0.301 78 I C -0.507 175.621 176.117 0.019 0.000 1.003 78 I CA -1.180 60.065 61.300 -0.092 0.000 1.127 78 I CB 2.044 39.807 38.000 -0.395 0.000 1.304 78 I HN -0.006 nan 8.210 nan 0.000 0.446 79 I N 1.543 122.181 120.570 0.112 0.000 2.969 79 I HA 0.695 4.866 4.170 0.001 0.000 0.307 79 I C -2.818 173.252 176.117 -0.077 0.000 1.149 79 I CA -2.804 58.551 61.300 0.092 0.000 1.008 79 I CB 1.859 39.958 38.000 0.166 0.000 1.232 79 I HN 0.276 nan 8.210 nan 0.000 0.435 80 P HA 0.023 nan 4.420 nan 0.000 0.263 80 P C 0.896 177.963 177.300 -0.389 0.000 1.175 80 P CA 0.427 63.084 63.100 -0.740 0.000 0.761 80 P CB 0.739 31.761 31.700 -1.131 0.000 0.794 81 G N 2.426 111.086 108.800 -0.234 0.000 2.432 81 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 81 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 81 G C 1.601 176.508 174.900 0.012 0.000 1.135 81 G CA 0.974 46.048 45.100 -0.043 0.000 0.767 81 G HN 0.571 nan 8.290 nan 0.000 0.550 82 E N 0.518 120.709 120.200 -0.015 0.000 2.160 82 E HA -0.186 4.165 4.350 0.001 0.000 0.195 82 E C 2.035 178.787 176.600 0.254 0.000 0.991 82 E CA 1.177 57.638 56.400 0.102 0.000 0.810 82 E CB -0.824 28.937 29.700 0.101 0.000 0.742 82 E HN 0.552 nan 8.360 nan 0.000 0.466 83 Y N 0.032 120.336 120.300 0.007 0.000 2.639 83 Y HA 0.079 4.629 4.550 0.001 0.000 0.297 83 Y C 1.956 177.899 175.900 0.071 0.000 1.151 83 Y CA 0.895 59.004 58.100 0.015 0.000 1.335 83 Y CB -0.470 37.993 38.460 0.004 0.000 0.994 83 Y HN 0.334 nan 8.280 nan 0.000 0.548 84 N N -0.089 118.756 118.700 0.241 0.000 2.184 84 N HA 0.029 4.770 4.740 0.001 0.000 0.206 84 N C -0.098 175.520 175.510 0.180 0.000 1.151 84 N CA -0.071 53.105 53.050 0.211 0.000 0.878 84 N CB 0.021 38.611 38.487 0.172 0.000 1.014 84 N HN 0.228 nan 8.380 nan 0.000 0.512 91 R N 1.705 121.957 120.500 -0.413 0.000 2.127 91 R HA -0.120 4.221 4.340 0.001 0.000 0.238 91 R C 0.263 176.289 176.300 -0.457 0.000 1.134 91 R CA 1.564 57.376 56.100 -0.479 0.000 0.975 91 R CB -0.439 29.475 30.300 -0.642 0.000 0.865 91 R HN 0.493 nan 8.270 nan 0.000 0.447 92 Y N 1.913 122.084 120.300 -0.216 0.000 2.470 92 Y HA 0.267 4.817 4.550 0.001 0.000 0.284 92 Y C 1.984 177.671 175.900 -0.355 0.000 1.188 92 Y CA -0.284 57.697 58.100 -0.198 0.000 1.269 92 Y CB 0.186 38.618 38.460 -0.047 0.000 1.094 92 Y HN 0.068 nan 8.280 nan 0.000 0.518 93 S N 0.445 115.964 115.700 -0.302 0.000 2.372 93 S HA -0.350 4.121 4.470 0.001 0.000 0.227 93 S C 2.564 177.155 174.600 -0.016 0.000 1.044 93 S CA 2.003 60.057 58.200 -0.242 0.000 1.050 93 S CB -0.555 62.558 63.200 -0.145 0.000 0.901 93 S HN 0.692 nan 8.310 nan 0.000 0.447 94 R N 1.913 122.410 120.500 -0.005 0.000 2.075 94 R HA 0.032 4.373 4.340 0.001 0.000 0.232 94 R C 1.916 178.220 176.300 0.006 0.000 1.126 94 R CA 1.696 57.807 56.100 0.019 0.000 0.963 94 R CB -1.727 28.572 30.300 -0.001 0.000 0.858 94 R HN 0.459 nan 8.270 nan 0.000 0.435 95 N N -0.038 118.665 118.700 0.005 0.000 2.205 95 N HA -0.074 4.666 4.740 0.001 0.000 0.186 95 N C 1.396 176.702 175.510 -0.341 0.000 1.015 95 N CA 1.323 54.262 53.050 -0.185 0.000 0.862 95 N CB -0.373 38.102 38.487 -0.019 0.000 0.986 95 N HN 0.424 nan 8.380 nan 0.000 0.429 96 F N 1.107 120.930 119.950 -0.211 0.000 2.134 96 F HA -0.013 4.515 4.527 0.001 0.000 0.299 96 F C 2.121 177.862 175.800 -0.099 0.000 1.097 96 F CA 0.469 58.426 58.000 -0.072 0.000 1.264 96 F CB -0.842 38.200 39.000 0.070 0.000 1.001 96 F HN 0.000 nan 8.300 nan 0.000 0.479 97 L N -1.094 120.199 121.223 0.116 0.000 2.046 97 L HA -0.268 4.073 4.340 0.001 0.000 0.208 97 L C 2.503 179.237 176.870 -0.226 0.000 1.077 97 L CA 1.782 56.651 54.840 0.047 0.000 0.747 97 L CB -0.997 41.148 42.059 0.143 0.000 0.896 97 L HN 0.166 nan 8.230 nan 0.000 0.432 98 H N -0.415 118.469 119.070 -0.309 0.000 2.265 98 H HA -0.247 4.310 4.556 0.001 0.000 0.295 98 H C 2.162 177.338 175.328 -0.253 0.000 1.084 98 H CA 2.272 58.136 56.048 -0.307 0.000 1.261 98 H CB -0.272 29.281 29.762 -0.349 0.000 1.360 98 H HN 0.199 nan 8.280 nan 0.000 0.487 99 Y N 0.890 120.988 120.300 -0.336 0.000 2.128 99 Y HA -0.215 4.335 4.550 0.001 0.000 0.284 99 Y C 2.847 178.525 175.900 -0.371 0.000 1.154 99 Y CA 1.421 59.179 58.100 -0.570 0.000 1.149 99 Y CB -1.038 37.038 38.460 -0.639 0.000 0.976 99 Y HN 0.394 nan 8.280 nan 0.000 0.505 100 Q N -0.116 119.594 119.800 -0.149 0.000 2.112 100 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 100 Q C 2.429 178.320 176.000 -0.181 0.000 0.987 100 Q CA 2.227 57.987 55.803 -0.071 0.000 0.858 100 Q CB -0.458 28.354 28.738 0.123 0.000 0.905 100 Q HN 0.609 nan 8.270 nan 0.000 0.420 101 S N -0.559 114.811 115.700 -0.549 0.000 2.469 101 S HA -0.154 4.316 4.470 0.001 0.000 0.238 101 S C 1.231 175.544 174.600 -0.478 0.000 0.998 101 S CA 0.823 58.644 58.200 -0.633 0.000 0.957 101 S CB -0.265 62.382 63.200 -0.923 0.000 0.764 101 S HN 0.414 nan 8.310 nan 0.000 0.514 102 Y N 1.493 121.621 120.300 -0.287 0.000 2.468 102 Y HA 0.430 4.981 4.550 0.001 0.000 0.268 102 Y C 1.783 177.174 175.900 -0.848 0.000 1.177 102 Y CA -0.150 57.768 58.100 -0.303 0.000 1.265 102 Y CB 0.128 38.547 38.460 -0.069 0.000 1.103 102 Y HN 0.399 nan 8.280 nan 0.000 0.522 103 G N 0.316 108.531 108.800 -0.976 0.000 2.143 103 G HA2 -0.185 3.776 3.960 0.001 0.000 0.248 103 G HA3 -0.185 3.776 3.960 0.001 0.000 0.248 103 G C 0.141 174.775 174.900 -0.442 0.000 0.991 103 G CA 0.055 44.399 45.100 -1.260 0.000 0.689 103 G HN 0.596 nan 8.290 nan 0.000 0.522 104 A N -0.443 122.201 122.820 -0.293 0.000 2.306 104 A HA 0.720 5.041 4.320 0.001 0.000 0.330 104 A C 0.353 177.639 177.584 -0.497 0.000 1.146 104 A CA -0.285 51.575 52.037 -0.295 0.000 0.827 104 A CB 0.745 19.601 19.000 -0.240 0.000 1.178 104 A HN 0.547 nan 8.150 nan 0.000 0.490 105 N N 2.433 120.648 118.700 -0.808 0.000 2.399 105 N HA 0.143 4.884 4.740 0.001 0.000 0.259 105 N C -1.554 173.546 175.510 -0.683 0.000 1.160 105 N CA -2.016 50.333 53.050 -1.169 0.000 0.946 105 N CB 0.972 38.791 38.487 -1.114 0.000 1.156 105 N HN 0.290 nan 8.380 nan 0.000 0.489 106 P HA -0.133 nan 4.420 nan 0.000 0.220 106 P C 1.320 178.075 177.300 -0.908 0.000 1.148 106 P CA 0.698 63.325 63.100 -0.787 0.000 0.803 106 P CB 0.496 31.597 31.700 -0.999 0.000 0.782 107 V N 0.239 119.811 119.914 -0.570 0.000 2.427 107 V HA -0.187 3.934 4.120 0.001 0.000 0.248 107 V C 2.769 178.719 176.094 -0.239 0.000 1.051 107 V CA 1.412 63.556 62.300 -0.261 0.000 1.048 107 V CB -1.062 30.724 31.823 -0.062 0.000 0.666 107 V HN 0.029 nan 8.190 nan 0.000 0.456 108 L N -0.690 120.355 121.223 -0.296 0.000 2.093 108 L HA -0.114 4.227 4.340 0.001 0.000 0.208 108 L C 2.477 179.168 176.870 -0.297 0.000 1.085 108 L CA 0.973 55.662 54.840 -0.252 0.000 0.755 108 L CB -0.629 41.281 42.059 -0.248 0.000 0.904 108 L HN 0.201 nan 8.230 nan 0.000 0.435 109 V N -0.287 119.365 119.914 -0.435 0.000 2.295 109 V HA -0.314 3.807 4.120 0.001 0.000 0.246 109 V C 2.484 178.297 176.094 -0.468 0.000 1.049 109 V CA 1.909 63.883 62.300 -0.545 0.000 1.024 109 V CB -0.467 30.760 31.823 -0.994 0.000 0.648 109 V HN 0.426 nan 8.190 nan 0.000 0.447 110 Q N 0.344 119.895 119.800 -0.415 0.000 2.124 110 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 110 Q C 1.813 177.719 176.000 -0.156 0.000 0.977 110 Q CA 2.280 57.954 55.803 -0.215 0.000 0.850 110 Q CB -0.556 28.199 28.738 0.028 0.000 0.901 110 Q HN 0.686 nan 8.270 nan 0.000 0.429 111 D N -0.692 119.628 120.400 -0.134 0.000 2.178 111 D HA -0.116 4.525 4.640 0.001 0.000 0.202 111 D C 1.366 177.604 176.300 -0.103 0.000 0.974 111 D CA 1.061 55.007 54.000 -0.090 0.000 0.841 111 D CB 0.152 40.907 40.800 -0.075 0.000 0.953 111 D HN 0.243 nan 8.370 nan 0.000 0.478 112 K N -0.344 119.970 120.400 -0.142 0.000 2.097 112 K HA -0.058 4.263 4.320 0.001 0.000 0.205 112 K C 2.194 178.724 176.600 -0.117 0.000 1.050 112 K CA 0.609 56.815 56.287 -0.134 0.000 0.938 112 K CB -0.039 32.360 32.500 -0.169 0.000 0.718 112 K HN 0.254 nan 8.250 nan 0.000 0.442 113 L N 1.120 122.262 121.223 -0.135 0.000 2.056 113 L HA -0.146 4.195 4.340 0.001 0.000 0.207 113 L C 2.614 179.438 176.870 -0.076 0.000 1.078 113 L CA 1.153 55.931 54.840 -0.104 0.000 0.749 113 L CB -0.381 41.596 42.059 -0.137 0.000 0.901 113 L HN 0.139 nan 8.230 nan 0.000 0.433 114 K N 0.313 120.664 120.400 -0.081 0.000 2.103 114 K HA -0.161 4.159 4.320 0.001 0.000 0.207 114 K C 1.389 177.976 176.600 -0.021 0.000 1.048 114 K CA 1.343 57.606 56.287 -0.040 0.000 0.930 114 K CB 0.052 32.537 32.500 -0.025 0.000 0.716 114 K HN 0.297 nan 8.250 nan 0.000 0.444 115 N N 0.240 118.921 118.700 -0.032 0.000 2.398 115 N HA 0.042 4.783 4.740 0.001 0.000 0.188 115 N C -0.316 175.186 175.510 -0.012 0.000 1.122 115 N CA 0.248 53.285 53.050 -0.021 0.000 0.866 115 N CB 0.552 39.019 38.487 -0.033 0.000 0.970 115 N HN 0.162 nan 8.380 nan 0.000 0.462 116 A N 0.556 123.369 122.820 -0.011 0.000 2.293 116 A HA 0.501 4.822 4.320 0.001 0.000 0.302 116 A C 0.170 177.774 177.584 0.034 0.000 1.119 116 A CA -0.465 51.577 52.037 0.008 0.000 0.823 116 A CB 1.066 20.067 19.000 0.002 0.000 1.097 116 A HN 0.091 nan 8.150 nan 0.000 0.491 117 K N 1.396 121.832 120.400 0.060 0.000 2.463 117 K HA 0.600 4.921 4.320 0.001 0.000 0.255 117 K C -1.898 174.770 176.600 0.113 0.000 0.942 117 K CA -0.382 55.951 56.287 0.077 0.000 0.814 117 K CB 1.702 34.249 32.500 0.079 0.000 1.122 117 K HN 0.439 nan 8.250 nan 0.000 0.425 118 V N 4.180 124.157 119.914 0.105 0.000 2.540 118 V HA 0.335 4.456 4.120 0.001 0.000 0.302 118 V C -0.453 175.702 176.094 0.102 0.000 1.035 118 V CA -1.021 61.359 62.300 0.133 0.000 0.873 118 V CB 1.785 33.679 31.823 0.117 0.000 0.992 118 V HN 0.532 nan 8.190 nan 0.000 0.428 119 V N 5.866 125.855 119.914 0.124 0.000 2.432 119 V HA 0.359 4.480 4.120 0.001 0.000 0.275 119 V C 0.020 176.100 176.094 -0.024 0.000 1.043 119 V CA -0.352 61.933 62.300 -0.025 0.000 0.925 119 V CB 1.447 33.104 31.823 -0.276 0.000 0.985 119 V HN 0.574 nan 8.190 nan 0.000 0.466 120 I N 6.648 127.189 120.570 -0.049 0.000 2.310 120 I HA 0.214 4.385 4.170 0.001 0.000 0.287 120 I C -0.161 175.904 176.117 -0.086 0.000 1.073 120 I CA -0.465 60.819 61.300 -0.027 0.000 1.216 120 I CB 1.005 39.006 38.000 0.001 0.000 1.415 120 I HN 0.387 nan 8.210 nan 0.000 0.480 121 L N 7.055 128.213 121.223 -0.110 0.000 2.302 121 L HA 0.664 5.005 4.340 0.001 0.000 0.285 121 L C 0.373 177.201 176.870 -0.071 0.000 1.090 121 L CA 0.176 54.922 54.840 -0.156 0.000 0.866 121 L CB 0.014 41.919 42.059 -0.258 0.000 1.244 121 L HN 0.778 nan 8.230 nan 0.000 0.435 122 G N 3.385 112.156 108.800 -0.048 0.000 3.448 122 G HA2 -0.136 3.825 3.960 0.001 0.000 0.685 122 G HA3 -0.136 3.825 3.960 0.001 0.000 0.685 122 G C -0.212 174.704 174.900 0.026 0.000 1.151 122 G CA -0.438 44.660 45.100 -0.005 0.000 1.023 122 G HN 0.633 nan 8.290 nan 0.000 0.499 123 C N 3.350 122.682 119.300 0.053 0.000 2.638 123 C HA 0.657 5.118 4.460 0.001 0.000 0.282 123 C C 1.843 176.919 174.990 0.143 0.000 1.473 123 C CA 0.221 59.293 59.018 0.089 0.000 1.781 123 C CB -0.781 27.023 27.740 0.107 0.000 2.780 123 C HN 1.156 nan 8.230 nan 0.000 0.531 124 G N 0.586 109.457 108.800 0.119 0.000 2.783 124 G HA2 0.431 4.392 3.960 0.001 0.000 0.182 124 G HA3 0.431 4.392 3.960 0.001 0.000 0.182 124 G C 1.318 176.283 174.900 0.107 0.000 1.516 124 G CA 0.651 45.839 45.100 0.146 0.000 1.079 124 G HN 0.357 nan 8.290 nan 0.000 0.573 125 G N -0.345 108.540 108.800 0.141 0.000 2.421 125 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 125 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 125 G C 1.639 176.639 174.900 0.168 0.000 1.171 125 G CA 0.908 46.094 45.100 0.144 0.000 0.775 125 G HN 0.309 nan 8.290 nan 0.000 0.543 126 I N 1.843 122.514 120.570 0.169 0.000 2.179 126 I HA -0.084 4.086 4.170 0.001 0.000 0.242 126 I C 3.058 179.238 176.117 0.105 0.000 1.088 126 I CA 1.494 62.875 61.300 0.135 0.000 1.357 126 I CB -1.562 36.503 38.000 0.108 0.000 1.051 126 I HN 0.239 nan 8.210 nan 0.000 0.409 127 G N 0.789 109.636 108.800 0.078 0.000 2.432 127 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 127 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 127 G C 1.545 176.454 174.900 0.015 0.000 1.135 127 G CA 0.450 45.580 45.100 0.049 0.000 0.767 127 G HN 0.399 nan 8.290 nan 0.000 0.550 128 N N 0.094 118.780 118.700 -0.023 0.000 2.043 128 N HA -0.140 4.600 4.740 0.001 0.000 0.193 128 N C 1.974 177.400 175.510 -0.139 0.000 1.037 128 N CA 1.403 54.357 53.050 -0.160 0.000 0.851 128 N CB -0.213 38.088 38.487 -0.311 0.000 1.027 128 N HN 0.388 nan 8.380 nan 0.000 0.422 129 H N -0.007 119.016 119.070 -0.077 0.000 2.395 129 H HA 0.022 4.579 4.556 0.001 0.000 0.299 129 H C 2.169 177.477 175.328 -0.033 0.000 1.070 129 H CA 0.792 56.805 56.048 -0.058 0.000 1.356 129 H CB -0.051 29.682 29.762 -0.049 0.000 1.401 129 H HN -0.024 nan 8.280 nan 0.000 0.524 130 V N 0.308 120.279 119.914 0.094 0.000 2.307 130 V HA -0.258 3.863 4.120 0.001 0.000 0.245 130 V C 2.503 178.619 176.094 0.037 0.000 1.045 130 V CA 1.886 64.223 62.300 0.062 0.000 1.024 130 V CB -0.679 31.183 31.823 0.066 0.000 0.651 130 V HN 0.621 nan 8.190 nan 0.000 0.449 131 S N -0.252 115.460 115.700 0.019 0.000 2.370 131 S HA -0.201 4.270 4.470 0.001 0.000 0.226 131 S C 2.028 176.628 174.600 0.001 0.000 1.033 131 S CA 1.819 60.026 58.200 0.012 0.000 1.011 131 S CB -0.677 62.526 63.200 0.004 0.000 0.852 131 S HN 0.328 nan 8.310 nan 0.000 0.457 132 V N 1.425 121.320 119.914 -0.030 0.000 2.548 132 V HA 0.015 4.136 4.120 0.001 0.000 0.249 132 V C 2.170 178.262 176.094 -0.003 0.000 1.055 132 V CA 1.454 63.733 62.300 -0.035 0.000 1.065 132 V CB -0.527 31.239 31.823 -0.095 0.000 0.681 132 V HN 0.601 nan 8.190 nan 0.000 0.462 133 I N -0.481 120.094 120.570 0.009 0.000 2.202 133 I HA -0.238 3.933 4.170 0.001 0.000 0.242 133 I C 2.334 178.480 176.117 0.048 0.000 1.091 133 I CA 1.637 62.955 61.300 0.029 0.000 1.368 133 I CB -0.306 37.713 38.000 0.032 0.000 1.058 133 I HN 0.265 nan 8.210 nan 0.000 0.410 134 L N 0.499 121.750 121.223 0.048 0.000 2.012 134 L HA -0.241 4.100 4.340 0.001 0.000 0.210 134 L C 2.891 179.797 176.870 0.060 0.000 1.073 134 L CA 1.546 56.420 54.840 0.057 0.000 0.748 134 L CB -0.869 41.224 42.059 0.057 0.000 0.891 134 L HN 0.271 nan 8.230 nan 0.000 0.431 135 A N 0.349 123.201 122.820 0.054 0.000 1.877 135 A HA -0.222 4.099 4.320 0.001 0.000 0.216 135 A C 2.369 180.018 177.584 0.107 0.000 1.186 135 A CA 2.386 54.462 52.037 0.066 0.000 0.620 135 A CB -1.050 17.977 19.000 0.045 0.000 0.822 135 A HN 0.533 nan 8.150 nan 0.000 0.443 136 T N -3.508 111.107 114.554 0.101 0.000 3.072 136 T HA 0.035 4.386 4.350 0.001 0.000 0.266 136 T C 1.535 176.386 174.700 0.252 0.000 1.127 136 T CA 1.415 63.602 62.100 0.145 0.000 1.107 136 T CB -0.154 68.759 68.868 0.076 0.000 0.910 136 T HN 0.197 nan 8.240 nan 0.000 0.513 137 S N 0.411 116.214 115.700 0.172 0.000 2.575 137 S HA 0.445 4.916 4.470 0.001 0.000 0.215 137 S C 1.598 176.136 174.600 -0.103 0.000 0.966 137 S CA 0.266 58.543 58.200 0.128 0.000 0.911 137 S CB -0.140 63.120 63.200 0.100 0.000 0.780 137 S HN 0.975 nan 8.310 nan 0.000 0.514 138 G N 1.702 110.504 108.800 0.003 0.000 2.130 138 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 138 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 138 G C -0.021 174.833 174.900 -0.078 0.000 0.999 138 G CA -0.610 44.417 45.100 -0.121 0.000 0.686 138 G HN 0.382 nan 8.290 nan 0.000 0.515 139 I N 1.675 122.236 120.570 -0.016 0.000 2.742 139 I HA 0.125 4.295 4.170 0.001 0.000 0.287 139 I C 1.972 178.101 176.117 0.020 0.000 1.186 139 I CA 1.288 62.590 61.300 0.004 0.000 1.417 139 I CB 0.364 38.384 38.000 0.033 0.000 1.377 139 I HN 0.170 nan 8.210 nan 0.000 0.556 140 G N 5.945 114.753 108.800 0.014 0.000 2.408 140 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 140 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 140 G C 0.600 175.519 174.900 0.032 0.000 1.150 140 G CA 0.206 45.321 45.100 0.024 0.000 0.776 140 G HN 0.670 nan 8.290 nan 0.000 0.542 141 E N -0.536 119.684 120.200 0.033 0.000 2.263 141 E HA 0.562 4.913 4.350 0.001 0.000 0.268 141 E C -1.429 175.195 176.600 0.040 0.000 0.884 141 E CA -0.656 55.765 56.400 0.035 0.000 0.766 141 E CB 1.554 31.275 29.700 0.035 0.000 1.196 141 E HN 0.052 nan 8.360 nan 0.000 0.416 142 I N 5.024 125.614 120.570 0.034 0.000 2.498 142 I HA 0.373 4.544 4.170 0.001 0.000 0.290 142 I C -0.908 175.220 176.117 0.018 0.000 1.032 142 I CA -0.997 60.322 61.300 0.032 0.000 1.073 142 I CB 1.709 39.728 38.000 0.032 0.000 1.251 142 I HN 0.489 nan 8.210 nan 0.000 0.426 143 I N 6.982 127.557 120.570 0.007 0.000 2.355 143 I HA 0.326 4.497 4.170 0.001 0.000 0.288 143 I C -0.398 175.695 176.117 -0.041 0.000 0.999 143 I CA -0.080 61.209 61.300 -0.019 0.000 1.163 143 I CB 1.237 39.217 38.000 -0.032 0.000 1.316 143 I HN 0.282 nan 8.210 nan 0.000 0.454 144 L N 7.359 128.563 121.223 -0.032 0.000 2.276 144 L HA 0.572 4.913 4.340 0.001 0.000 0.286 144 L C -0.488 176.349 176.870 -0.056 0.000 1.061 144 L CA -0.288 54.533 54.840 -0.031 0.000 0.807 144 L CB 0.601 42.660 42.059 -0.000 0.000 1.177 144 L HN 0.451 nan 8.230 nan 0.000 0.429 145 I N 3.311 123.836 120.570 -0.075 0.000 2.478 145 I HA 0.509 4.680 4.170 0.001 0.000 0.287 145 I C -0.871 175.204 176.117 -0.071 0.000 1.042 145 I CA -0.245 60.994 61.300 -0.101 0.000 1.067 145 I CB 1.866 39.757 38.000 -0.182 0.000 1.233 145 I HN 0.588 nan 8.210 nan 0.000 0.431 146 D N 3.779 124.149 120.400 -0.051 0.000 2.798 146 D HA 0.145 4.786 4.640 0.001 0.000 0.265 146 D C -1.162 175.123 176.300 -0.025 0.000 1.223 146 D CA -0.363 53.622 54.000 -0.026 0.000 0.743 146 D CB 2.023 42.826 40.800 0.006 0.000 1.276 146 D HN 0.472 nan 8.370 nan 0.000 0.421 147 N N 0.813 119.505 118.700 -0.014 0.000 2.305 147 N HA 0.146 4.887 4.740 0.001 0.000 0.248 147 N C -1.351 174.152 175.510 -0.012 0.000 1.290 147 N CA -0.190 52.850 53.050 -0.015 0.000 0.873 147 N CB 0.544 39.024 38.487 -0.011 0.000 1.261 147 N HN 0.262 nan 8.380 nan 0.000 0.504 148 D N -0.295 120.099 120.400 -0.010 0.000 2.272 148 D HA 0.407 5.048 4.640 0.001 0.000 0.247 148 D C -0.648 175.628 176.300 -0.039 0.000 0.990 148 D CA -0.086 53.905 54.000 -0.014 0.000 0.931 148 D CB 1.253 42.055 40.800 0.003 0.000 1.195 148 D HN -0.048 nan 8.370 nan 0.000 0.477 149 Q N 0.291 120.059 119.800 -0.053 0.000 2.297 149 Q HA 0.572 4.913 4.340 0.001 0.000 0.268 149 Q C -0.534 175.398 176.000 -0.114 0.000 1.045 149 Q CA -0.606 55.141 55.803 -0.093 0.000 0.861 149 Q CB 1.802 30.495 28.738 -0.076 0.000 1.344 149 Q HN 0.425 nan 8.270 nan 0.000 0.452 150 I N 1.340 121.793 120.570 -0.195 0.000 2.529 150 I HA 0.125 4.296 4.170 0.001 0.000 0.284 150 I C 0.228 176.281 176.117 -0.106 0.000 1.082 150 I CA 0.197 61.365 61.300 -0.220 0.000 1.406 150 I CB 0.582 38.302 38.000 -0.466 0.000 1.405 150 I HN 0.412 nan 8.210 nan 0.000 0.548 151 E N 3.665 123.839 120.200 -0.044 0.000 2.263 151 E HA 0.185 4.536 4.350 0.001 0.000 0.264 151 E C 0.324 176.928 176.600 0.008 0.000 0.923 151 E CA -0.606 55.783 56.400 -0.018 0.000 0.802 151 E CB 1.474 31.170 29.700 -0.006 0.000 1.228 151 E HN 0.690 nan 8.360 nan 0.000 0.417 152 N N -0.161 118.542 118.700 0.005 0.000 2.205 152 N HA -0.228 4.513 4.740 0.001 0.000 0.186 152 N C 1.509 177.038 175.510 0.031 0.000 1.015 152 N CA 1.706 54.767 53.050 0.018 0.000 0.862 152 N CB -0.227 38.265 38.487 0.009 0.000 0.986 152 N HN 0.447 nan 8.380 nan 0.000 0.429 153 T N -2.275 112.295 114.554 0.027 0.000 3.007 153 T HA -0.032 4.319 4.350 0.001 0.000 0.270 153 T C 1.319 176.049 174.700 0.050 0.000 1.107 153 T CA 1.042 63.160 62.100 0.029 0.000 1.118 153 T CB -0.649 68.228 68.868 0.015 0.000 0.889 153 T HN 0.360 nan 8.240 nan 0.000 0.506 154 N N 1.213 119.960 118.700 0.077 0.000 2.289 154 N HA 0.080 4.821 4.740 0.001 0.000 0.184 154 N C 1.549 177.137 175.510 0.129 0.000 1.016 154 N CA 0.757 53.883 53.050 0.128 0.000 0.872 154 N CB -0.410 38.202 38.487 0.209 0.000 0.973 154 N HN 0.376 nan 8.380 nan 0.000 0.433 155 L N 0.675 121.963 121.223 0.109 0.000 2.456 155 L HA -0.078 4.263 4.340 0.001 0.000 0.224 155 L C 2.422 179.323 176.870 0.052 0.000 1.148 155 L CA 0.841 55.737 54.840 0.094 0.000 0.825 155 L CB -0.992 41.115 42.059 0.081 0.000 0.937 155 L HN 0.388 nan 8.230 nan 0.000 0.450 156 T N -1.693 112.885 114.554 0.040 0.000 2.881 156 T HA -0.177 4.174 4.350 0.001 0.000 0.270 156 T C 1.778 176.481 174.700 0.004 0.000 1.068 156 T CA 1.195 63.306 62.100 0.019 0.000 1.131 156 T CB -0.097 68.782 68.868 0.019 0.000 0.871 156 T HN 0.555 nan 8.240 nan 0.000 0.479 157 R N -0.065 120.447 120.500 0.020 0.000 2.635 157 R HA 0.203 4.543 4.340 0.001 0.000 0.241 157 R C 0.349 176.697 176.300 0.081 0.000 0.941 157 R CA -0.269 55.850 56.100 0.032 0.000 1.014 157 R CB 0.148 30.436 30.300 -0.021 0.000 1.517 157 R HN 0.332 nan 8.270 nan 0.000 0.594 158 Q N 2.457 122.262 119.800 0.008 0.000 2.664 158 Q HA 0.150 4.491 4.340 0.001 0.000 0.223 158 Q C 0.824 176.625 176.000 -0.331 0.000 1.298 158 Q CA -0.192 55.507 55.803 -0.173 0.000 0.965 158 Q CB 1.832 30.504 28.738 -0.111 0.000 1.510 158 Q HN 0.022 nan 8.270 nan 0.000 0.567 159 V N 3.521 123.245 119.914 -0.316 0.000 2.759 159 V HA -0.202 3.918 4.120 0.001 0.000 0.256 159 V C 1.454 177.370 176.094 -0.297 0.000 1.080 159 V CA 1.550 63.680 62.300 -0.283 0.000 1.101 159 V CB -0.057 31.510 31.823 -0.426 0.000 0.698 159 V HN 0.743 nan 8.190 nan 0.000 0.477 160 L N -0.777 120.170 121.223 -0.461 0.000 2.395 160 L HA 0.083 4.424 4.340 0.001 0.000 0.218 160 L C 0.447 177.302 176.870 -0.025 0.000 1.130 160 L CA 0.183 54.849 54.840 -0.290 0.000 0.826 160 L CB -0.397 41.483 42.059 -0.298 0.000 0.941 160 L HN 0.218 nan 8.230 nan 0.000 0.451 161 F N -0.334 119.598 119.950 -0.030 0.000 2.385 161 F HA 0.346 4.874 4.527 0.001 0.000 0.336 161 F C 0.765 176.556 175.800 -0.015 0.000 1.100 161 F CA -1.208 56.781 58.000 -0.018 0.000 1.116 161 F CB 0.945 39.939 39.000 -0.010 0.000 1.166 161 F HN -0.265 nan 8.300 nan 0.000 0.511 162 S N 1.337 117.149 115.700 0.187 0.000 2.690 162 S HA 0.221 4.692 4.470 0.001 0.000 0.291 162 S C 1.125 175.764 174.600 0.065 0.000 1.138 162 S CA -0.725 57.530 58.200 0.091 0.000 1.013 162 S CB 1.449 64.682 63.200 0.056 0.000 1.053 162 S HN 0.655 nan 8.310 nan 0.000 0.539 163 E N 0.979 121.204 120.200 0.042 0.000 2.114 163 E HA -0.242 4.109 4.350 0.001 0.000 0.199 163 E C 0.528 177.131 176.600 0.005 0.000 1.008 163 E CA 1.487 57.901 56.400 0.022 0.000 0.810 163 E CB -0.082 29.628 29.700 0.016 0.000 0.739 163 E HN 0.479 nan 8.360 nan 0.000 0.456 164 D N 0.230 120.633 120.400 0.005 0.000 2.378 164 D HA -0.080 4.560 4.640 0.001 0.000 0.222 164 D C 0.761 177.047 176.300 -0.024 0.000 0.980 164 D CA 0.654 54.649 54.000 -0.007 0.000 0.907 164 D CB -0.045 40.753 40.800 -0.002 0.000 0.899 164 D HN 0.129 nan 8.370 nan 0.000 0.527 165 D N -0.423 119.958 120.400 -0.033 0.000 2.339 165 D HA 0.010 4.651 4.640 0.001 0.000 0.217 165 D C 0.274 176.493 176.300 -0.135 0.000 1.050 165 D CA 0.006 53.953 54.000 -0.088 0.000 0.856 165 D CB 0.610 41.347 40.800 -0.106 0.000 0.922 165 D HN 0.007 nan 8.370 nan 0.000 0.518 166 V N 0.769 120.629 119.914 -0.089 0.000 2.617 166 V HA 0.252 4.373 4.120 0.001 0.000 0.304 166 V C 1.745 177.786 176.094 -0.087 0.000 1.040 166 V CA 1.375 63.622 62.300 -0.088 0.000 1.149 166 V CB 0.581 32.376 31.823 -0.045 0.000 0.914 166 V HN 0.510 nan 8.190 nan 0.000 0.487 167 G N 3.980 112.721 108.800 -0.099 0.000 2.217 167 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 167 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 167 G C 0.231 175.073 174.900 -0.096 0.000 0.990 167 G CA 0.192 45.243 45.100 -0.082 0.000 0.627 167 G HN 0.624 nan 8.290 nan 0.000 0.522 168 K N 0.761 121.081 120.400 -0.132 0.000 2.098 168 K HA 0.425 4.745 4.320 0.001 0.000 0.257 168 K C -0.034 176.469 176.600 -0.162 0.000 0.999 168 K CA -0.879 55.328 56.287 -0.133 0.000 0.924 168 K CB 0.386 32.801 32.500 -0.142 0.000 1.028 168 K HN 0.112 nan 8.250 nan 0.000 0.466 169 N N 2.236 120.865 118.700 -0.118 0.000 2.454 169 N HA -0.042 4.698 4.740 0.001 0.000 0.260 169 N C 0.606 176.029 175.510 -0.145 0.000 1.218 169 N CA 0.368 53.355 53.050 -0.104 0.000 0.904 169 N CB 0.593 39.043 38.487 -0.061 0.000 1.065 169 N HN 0.442 nan 8.380 nan 0.000 0.462 170 K N 0.601 120.916 120.400 -0.142 0.000 2.103 170 K HA -0.176 4.145 4.320 0.001 0.000 0.207 170 K C 1.782 178.420 176.600 0.064 0.000 1.048 170 K CA 1.804 58.033 56.287 -0.097 0.000 0.930 170 K CB -0.185 32.360 32.500 0.076 0.000 0.716 170 K HN 0.717 nan 8.250 nan 0.000 0.444 171 T N -0.657 113.915 114.554 0.030 0.000 2.708 171 T HA -0.213 4.138 4.350 0.001 0.000 0.266 171 T C 1.911 176.630 174.700 0.032 0.000 1.037 171 T CA 1.364 63.486 62.100 0.038 0.000 1.146 171 T CB -0.257 68.614 68.868 0.005 0.000 0.865 171 T HN 0.346 nan 8.240 nan 0.000 0.435 172 E N 0.742 120.943 120.200 0.001 0.000 2.049 172 E HA -0.164 4.187 4.350 0.001 0.000 0.198 172 E C 2.225 178.838 176.600 0.021 0.000 1.007 172 E CA 1.799 58.198 56.400 -0.003 0.000 0.809 172 E CB -0.240 29.443 29.700 -0.029 0.000 0.749 172 E HN 0.456 nan 8.360 nan 0.000 0.450 173 V N 1.270 121.197 119.914 0.022 0.000 2.453 173 V HA -0.226 3.895 4.120 0.001 0.000 0.247 173 V C 2.437 178.651 176.094 0.200 0.000 1.048 173 V CA 1.459 63.809 62.300 0.084 0.000 1.049 173 V CB -0.411 31.408 31.823 -0.006 0.000 0.672 173 V HN 0.333 nan 8.190 nan 0.000 0.457 174 I N 0.225 120.956 120.570 0.268 0.000 2.127 174 I HA -0.332 3.839 4.170 0.001 0.000 0.241 174 I C 2.618 178.785 176.117 0.084 0.000 1.075 174 I CA 2.181 63.587 61.300 0.177 0.000 1.334 174 I CB -0.483 37.605 38.000 0.147 0.000 1.040 174 I HN 0.302 nan 8.210 nan 0.000 0.405 175 K N 1.171 121.610 120.400 0.065 0.000 2.020 175 K HA -0.279 4.042 4.320 0.001 0.000 0.212 175 K C 2.436 179.056 176.600 0.034 0.000 1.050 175 K CA 1.722 58.031 56.287 0.038 0.000 0.929 175 K CB -0.237 32.278 32.500 0.026 0.000 0.714 175 K HN 0.120 nan 8.250 nan 0.000 0.443 176 R N 0.411 120.934 120.500 0.038 0.000 2.096 176 R HA -0.172 4.169 4.340 0.001 0.000 0.240 176 R C 1.821 178.138 176.300 0.029 0.000 1.139 176 R CA 1.944 58.062 56.100 0.030 0.000 0.952 176 R CB -0.146 30.173 30.300 0.032 0.000 0.854 176 R HN 0.305 nan 8.270 nan 0.000 0.436 177 E N 0.617 120.841 120.200 0.040 0.000 2.107 177 E HA -0.110 4.241 4.350 0.001 0.000 0.191 177 E C 2.177 178.781 176.600 0.008 0.000 0.982 177 E CA 0.716 57.131 56.400 0.024 0.000 0.809 177 E CB -0.169 29.548 29.700 0.028 0.000 0.756 177 E HN 0.411 nan 8.360 nan 0.000 0.459 178 L N 0.325 121.556 121.223 0.012 0.000 2.017 178 L HA -0.154 4.187 4.340 0.001 0.000 0.208 178 L C 2.571 179.450 176.870 0.015 0.000 1.073 178 L CA 0.978 55.824 54.840 0.011 0.000 0.745 178 L CB -0.566 41.502 42.059 0.016 0.000 0.894 178 L HN 0.096 nan 8.230 nan 0.000 0.432 179 L N -0.394 120.839 121.223 0.017 0.000 2.201 179 L HA -0.178 4.163 4.340 0.001 0.000 0.212 179 L C 2.593 179.469 176.870 0.010 0.000 1.105 179 L CA 1.033 55.882 54.840 0.016 0.000 0.775 179 L CB -0.473 41.596 42.059 0.015 0.000 0.913 179 L HN 0.223 nan 8.230 nan 0.000 0.440 180 K N 0.030 120.434 120.400 0.007 0.000 2.209 180 K HA -0.141 4.180 4.320 0.001 0.000 0.204 180 K C 2.113 178.711 176.600 -0.004 0.000 1.048 180 K CA 1.201 57.489 56.287 0.001 0.000 0.940 180 K CB 0.057 32.558 32.500 0.002 0.000 0.729 180 K HN 0.323 nan 8.250 nan 0.000 0.451 181 R N -0.741 119.758 120.500 -0.001 0.000 2.225 181 R HA 0.078 4.418 4.340 0.001 0.000 0.194 181 R C 0.294 176.594 176.300 0.000 0.000 0.957 181 R CA 0.168 56.265 56.100 -0.005 0.000 1.042 181 R CB 0.426 30.722 30.300 -0.006 0.000 1.004 181 R HN -0.054 nan 8.270 nan 0.000 0.509 182 N N -0.129 118.580 118.700 0.014 0.000 2.664 182 N HA 0.005 4.746 4.740 0.001 0.000 0.268 182 N C -0.313 175.215 175.510 0.030 0.000 1.222 182 N CA -0.083 52.984 53.050 0.027 0.000 0.805 182 N CB 1.475 40.003 38.487 0.069 0.000 1.399 182 N HN -0.018 nan 8.380 nan 0.000 0.547 183 S N 1.329 117.039 115.700 0.017 0.000 2.561 183 S HA 0.026 4.497 4.470 0.001 0.000 0.225 183 S C 0.830 175.445 174.600 0.026 0.000 0.977 183 S CA 0.388 58.598 58.200 0.017 0.000 0.926 183 S CB -0.057 63.147 63.200 0.007 0.000 0.769 183 S HN 0.577 nan 8.310 nan 0.000 0.533 184 E N 1.121 121.344 120.200 0.038 0.000 2.481 184 E HA 0.195 4.546 4.350 0.001 0.000 0.195 184 E C 0.775 177.413 176.600 0.063 0.000 1.047 184 E CA 0.190 56.622 56.400 0.053 0.000 0.867 184 E CB -0.203 29.542 29.700 0.075 0.000 0.858 184 E HN 0.843 nan 8.360 nan 0.000 0.513 185 I N -3.229 117.377 120.570 0.059 0.000 3.076 185 I HA 0.453 4.624 4.170 0.001 0.000 0.313 185 I C -0.175 175.964 176.117 0.038 0.000 1.053 185 I CA -1.077 60.255 61.300 0.054 0.000 1.048 185 I CB 2.004 40.042 38.000 0.062 0.000 1.264 185 I HN -0.319 nan 8.210 nan 0.000 0.498 186 S N 2.205 117.926 115.700 0.034 0.000 2.449 186 S HA 0.727 5.198 4.470 0.001 0.000 0.310 186 S C -0.847 173.768 174.600 0.024 0.000 1.096 186 S CA -0.465 57.751 58.200 0.026 0.000 1.095 186 S CB 0.952 64.167 63.200 0.024 0.000 1.007 186 S HN 0.497 nan 8.310 nan 0.000 0.474 187 V N 4.556 124.482 119.914 0.020 0.000 2.588 187 V HA 0.769 4.890 4.120 0.001 0.000 0.304 187 V C -0.199 175.902 176.094 0.011 0.000 1.042 187 V CA -0.671 61.639 62.300 0.017 0.000 0.877 187 V CB 1.830 33.665 31.823 0.019 0.000 0.996 187 V HN 0.989 nan 8.190 nan 0.000 0.425 188 S N 3.066 118.769 115.700 0.005 0.000 2.627 188 S HA 0.836 5.306 4.470 0.001 0.000 0.283 188 S C -1.131 173.463 174.600 -0.011 0.000 1.127 188 S CA -0.965 57.233 58.200 -0.003 0.000 0.863 188 S CB 2.597 65.795 63.200 -0.004 0.000 1.121 188 S HN 0.686 nan 8.310 nan 0.000 0.479 189 E N 0.393 120.583 120.200 -0.017 0.000 2.256 189 E HA 0.650 5.000 4.350 0.001 0.000 0.267 189 E C -1.202 175.375 176.600 -0.039 0.000 0.892 189 E CA -0.783 55.602 56.400 -0.025 0.000 0.775 189 E CB 2.200 31.889 29.700 -0.018 0.000 1.207 189 E HN 0.591 nan 8.360 nan 0.000 0.420 190 I N 1.530 122.067 120.570 -0.054 0.000 2.468 190 I HA 0.355 4.526 4.170 0.001 0.000 0.285 190 I C -0.582 175.496 176.117 -0.064 0.000 1.039 190 I CA -0.977 60.283 61.300 -0.066 0.000 1.074 190 I CB 1.886 39.829 38.000 -0.095 0.000 1.228 190 I HN 0.555 nan 8.210 nan 0.000 0.436 191 A N 7.518 130.305 122.820 -0.054 0.000 2.544 191 A HA 0.574 4.894 4.320 0.001 0.000 0.301 191 A C -0.765 176.785 177.584 -0.057 0.000 1.368 191 A CA 0.044 52.053 52.037 -0.048 0.000 1.045 191 A CB -0.125 18.852 19.000 -0.038 0.000 1.129 191 A HN 0.559 nan 8.150 nan 0.000 0.540 192 L N 2.410 123.595 121.223 -0.064 0.000 2.482 192 L HA 0.598 4.939 4.340 0.001 0.000 0.263 192 L C -1.044 175.792 176.870 -0.056 0.000 0.957 192 L CA -0.417 54.379 54.840 -0.073 0.000 0.836 192 L CB 2.225 44.216 42.059 -0.113 0.000 1.324 192 L HN 0.558 nan 8.230 nan 0.000 0.406 193 N N 3.700 122.378 118.700 -0.036 0.000 2.372 193 N HA 0.559 5.300 4.740 0.001 0.000 0.285 193 N C -1.123 174.381 175.510 -0.010 0.000 1.008 193 N CA -0.413 52.632 53.050 -0.009 0.000 0.880 193 N CB 1.337 39.841 38.487 0.028 0.000 1.239 193 N HN 0.642 nan 8.380 nan 0.000 0.484 194 I N 3.536 124.103 120.570 -0.004 0.000 2.406 194 I HA 0.079 4.250 4.170 0.001 0.000 0.293 194 I C 0.799 176.985 176.117 0.116 0.000 1.101 194 I CA -0.182 61.132 61.300 0.024 0.000 1.334 194 I CB 0.369 38.382 38.000 0.021 0.000 1.421 194 I HN 0.606 nan 8.210 nan 0.000 0.513 195 N N 4.347 123.085 118.700 0.063 0.000 2.439 195 N HA 0.076 4.817 4.740 0.001 0.000 0.176 195 N C -0.012 175.491 175.510 -0.012 0.000 1.029 195 N CA 0.609 53.702 53.050 0.071 0.000 0.886 195 N CB 0.445 38.943 38.487 0.019 0.000 1.057 195 N HN 0.546 nan 8.380 nan 0.000 0.437 196 D N -1.108 119.161 120.400 -0.218 0.000 2.531 196 D HA 0.052 4.693 4.640 0.001 0.000 0.244 196 D C 0.510 176.374 176.300 -0.726 0.000 1.090 196 D CA -0.670 52.977 54.000 -0.588 0.000 0.989 196 D CB 1.280 41.894 40.800 -0.310 0.000 1.433 196 D HN -0.081 nan 8.370 nan 0.000 0.492 197 Y N 1.217 120.830 120.300 -1.145 0.000 2.207 197 Y HA -0.280 4.270 4.550 0.001 0.000 0.287 197 Y C 2.382 178.128 175.900 -0.256 0.000 1.156 197 Y CA 2.715 60.422 58.100 -0.656 0.000 1.182 197 Y CB -0.277 37.804 38.460 -0.632 0.000 0.979 197 Y HN 0.465 nan 8.280 nan 0.000 0.521 198 T N -2.902 111.552 114.554 -0.168 0.000 2.977 198 T HA -0.148 4.203 4.350 0.001 0.000 0.271 198 T C 1.348 176.041 174.700 -0.013 0.000 1.105 198 T CA 1.290 63.331 62.100 -0.098 0.000 1.116 198 T CB -0.405 68.439 68.868 -0.040 0.000 0.878 198 T HN 0.347 nan 8.240 nan 0.000 0.509 199 D N 1.175 121.513 120.400 -0.104 0.000 2.312 199 D HA 0.095 4.736 4.640 0.001 0.000 0.211 199 D C 1.916 178.103 176.300 -0.188 0.000 0.964 199 D CA 0.379 54.324 54.000 -0.091 0.000 0.877 199 D CB -0.162 40.574 40.800 -0.106 0.000 0.924 199 D HN 0.419 nan 8.370 nan 0.000 0.515 200 L N 1.175 122.204 121.223 -0.323 0.000 2.201 200 L HA -0.149 4.192 4.340 0.001 0.000 0.212 200 L C 2.349 178.853 176.870 -0.610 0.000 1.105 200 L CA 0.812 55.311 54.840 -0.568 0.000 0.775 200 L CB -0.583 40.948 42.059 -0.880 0.000 0.913 200 L HN 0.236 nan 8.230 nan 0.000 0.440 201 H N 0.188 119.019 119.070 -0.398 0.000 2.545 201 H HA -0.099 4.458 4.556 0.001 0.000 0.282 201 H C 1.429 176.738 175.328 -0.032 0.000 1.020 201 H CA 0.822 56.844 56.048 -0.043 0.000 1.243 201 H CB -0.260 29.568 29.762 0.110 0.000 1.377 201 H HN 0.357 nan 8.280 nan 0.000 0.581 202 K N 0.821 120.928 120.400 -0.487 0.000 2.365 202 K HA 0.129 4.450 4.320 0.001 0.000 0.197 202 K C 0.309 176.767 176.600 -0.237 0.000 1.042 202 K CA 0.192 56.244 56.287 -0.391 0.000 0.987 202 K CB 0.708 32.989 32.500 -0.364 0.000 0.779 202 K HN 0.043 nan 8.250 nan 0.000 0.484 203 V N 4.709 124.477 119.914 -0.243 0.000 2.488 203 V HA 0.094 4.215 4.120 0.001 0.000 0.277 203 V C -1.933 174.163 176.094 0.004 0.000 1.046 203 V CA -1.839 60.296 62.300 -0.276 0.000 0.986 203 V CB 0.519 31.919 31.823 -0.705 0.000 0.989 203 V HN 0.118 nan 8.190 nan 0.000 0.475 204 P HA 0.135 nan 4.420 nan 0.000 0.272 204 P C -0.239 177.278 177.300 0.361 0.000 1.230 204 P CA -0.428 62.758 63.100 0.144 0.000 0.788 204 P CB 0.573 32.315 31.700 0.070 0.000 0.949 205 E N 0.741 121.129 120.200 0.313 0.000 2.383 205 E HA 0.500 4.851 4.350 0.001 0.000 0.264 205 E C -0.693 176.087 176.600 0.300 0.000 1.050 205 E CA -0.860 55.741 56.400 0.334 0.000 0.896 205 E CB 0.575 30.393 29.700 0.196 0.000 0.982 205 E HN 0.523 nan 8.360 nan 0.000 0.424 206 A N 2.665 125.676 122.820 0.319 0.000 2.588 206 A HA 0.261 4.582 4.320 0.001 0.000 0.290 206 A C -0.337 177.374 177.584 0.212 0.000 1.136 206 A CA -0.440 51.754 52.037 0.262 0.000 0.681 206 A CB 1.172 20.373 19.000 0.335 0.000 1.282 206 A HN 0.692 nan 8.150 nan 0.000 0.421 207 D N -0.557 119.954 120.400 0.184 0.000 2.149 207 D HA 0.054 4.694 4.640 0.001 0.000 0.198 207 D C 0.404 176.875 176.300 0.285 0.000 0.990 207 D CA 2.340 56.454 54.000 0.189 0.000 0.839 207 D CB 0.193 41.075 40.800 0.137 0.000 0.948 207 D HN 0.447 nan 8.370 nan 0.000 0.460 208 I N -1.479 119.267 120.570 0.292 0.000 2.828 208 I HA 0.211 4.382 4.170 0.001 0.000 0.295 208 I C -1.717 174.663 176.117 0.439 0.000 1.459 208 I CA -0.921 60.549 61.300 0.284 0.000 1.015 208 I CB 1.250 39.397 38.000 0.245 0.000 1.345 208 I HN -0.206 nan 8.210 nan 0.000 0.449 209 W N 6.053 127.447 121.300 0.155 0.000 2.433 209 W HA 0.550 5.211 4.660 0.001 0.000 0.315 209 W C -0.621 175.983 176.519 0.143 0.000 1.087 209 W CA -0.992 56.437 57.345 0.140 0.000 1.205 209 W CB 1.491 31.040 29.460 0.149 0.000 1.288 209 W HN 0.032 nan 8.180 nan 0.000 0.504 210 V N 5.069 125.158 119.914 0.292 0.000 2.318 210 V HA 0.229 4.350 4.120 0.001 0.000 0.271 210 V C -0.152 176.038 176.094 0.160 0.000 1.030 210 V CA -0.867 61.555 62.300 0.204 0.000 0.844 210 V CB 0.692 32.595 31.823 0.134 0.000 1.015 210 V HN 0.218 nan 8.190 nan 0.000 0.460 211 V N 5.133 125.162 119.914 0.192 0.000 2.333 211 V HA 0.321 4.442 4.120 0.001 0.000 0.274 211 V C 0.883 177.015 176.094 0.064 0.000 1.028 211 V CA 0.344 62.712 62.300 0.114 0.000 0.851 211 V CB 1.357 33.260 31.823 0.133 0.000 1.000 211 V HN 1.000 nan 8.190 nan 0.000 0.456 212 S N 2.957 118.670 115.700 0.021 0.000 2.632 212 S HA 0.358 4.828 4.470 0.001 0.000 0.237 212 S C 0.887 175.467 174.600 -0.034 0.000 1.037 212 S CA 0.335 58.532 58.200 -0.006 0.000 1.009 212 S CB 0.481 63.690 63.200 0.015 0.000 0.974 212 S HN 0.896 nan 8.310 nan 0.000 0.544 213 A N 2.835 125.635 122.820 -0.034 0.000 2.540 213 A HA 0.388 4.709 4.320 0.001 0.000 0.239 213 A C 0.718 178.264 177.584 -0.063 0.000 1.061 213 A CA 0.527 52.542 52.037 -0.037 0.000 0.758 213 A CB 0.020 18.991 19.000 -0.049 0.000 0.991 213 A HN 0.581 nan 8.150 nan 0.000 0.502 214 D N 0.076 120.459 120.400 -0.028 0.000 2.556 214 D HA 0.128 4.768 4.640 0.001 0.000 0.237 214 D C -0.152 176.164 176.300 0.026 0.000 1.296 214 D CA 0.037 54.017 54.000 -0.034 0.000 0.807 214 D CB -0.453 40.332 40.800 -0.024 0.000 1.084 214 D HN 0.638 nan 8.370 nan 0.000 0.510 215 H N 0.899 119.918 119.070 -0.085 0.000 2.689 215 H HA 0.539 5.096 4.556 0.001 0.000 0.346 215 H C -2.683 172.572 175.328 -0.121 0.000 1.037 215 H CA -1.170 54.842 56.048 -0.060 0.000 1.234 215 H CB 2.310 32.075 29.762 0.006 0.000 1.572 215 H HN -0.211 nan 8.280 nan 0.000 0.524 216 P HA 0.068 nan 4.420 nan 0.000 0.323 216 P C 0.976 178.102 177.300 -0.291 0.000 1.309 216 P CA -0.549 62.334 63.100 -0.362 0.000 0.739 216 P CB 0.643 32.146 31.700 -0.329 0.000 1.454 217 F N 0.344 120.178 119.950 -0.193 0.000 2.202 217 F HA -0.159 4.369 4.527 0.001 0.000 0.301 217 F C 1.212 176.836 175.800 -0.293 0.000 1.082 217 F CA 1.711 59.599 58.000 -0.186 0.000 1.313 217 F CB -1.997 36.930 39.000 -0.122 0.000 1.024 217 F HN 0.133 nan 8.300 nan 0.000 0.495 218 N N 1.026 118.937 118.700 -1.315 0.000 2.230 218 N HA -0.014 4.727 4.740 0.001 0.000 0.202 218 N C 1.276 175.915 175.510 -1.452 0.000 1.119 218 N CA 0.349 52.676 53.050 -1.204 0.000 0.851 218 N CB -0.519 37.217 38.487 -1.253 0.000 0.990 218 N HN 0.425 nan 8.380 nan 0.000 0.497 219 L N 0.633 121.048 121.223 -1.348 0.000 2.021 219 L HA -0.127 4.214 4.340 0.001 0.000 0.215 219 L C 1.946 178.441 176.870 -0.626 0.000 1.074 219 L CA 1.393 55.582 54.840 -1.086 0.000 0.760 219 L CB -0.823 40.875 42.059 -0.602 0.000 0.889 219 L HN 0.188 nan 8.230 nan 0.000 0.433 220 I N 0.182 120.430 120.570 -0.537 0.000 2.264 220 I HA -0.319 3.852 4.170 0.001 0.000 0.248 220 I C 2.048 177.871 176.117 -0.490 0.000 1.111 220 I CA 1.723 62.711 61.300 -0.521 0.000 1.382 220 I CB -0.798 36.802 38.000 -0.667 0.000 1.060 220 I HN 0.479 nan 8.210 nan 0.000 0.418 221 N N -0.559 117.883 118.700 -0.429 0.000 2.142 221 N HA -0.211 4.530 4.740 0.001 0.000 0.186 221 N C 1.467 176.994 175.510 0.029 0.000 1.023 221 N CA 1.663 54.602 53.050 -0.185 0.000 0.852 221 N CB -0.404 37.997 38.487 -0.143 0.000 0.998 221 N HN 0.385 nan 8.380 nan 0.000 0.424 222 W N 0.748 122.014 121.300 -0.057 0.000 2.388 222 W HA 0.082 4.743 4.660 0.001 0.000 0.294 222 W C 1.986 178.562 176.519 0.094 0.000 1.212 222 W CA 0.052 57.473 57.345 0.126 0.000 1.271 222 W CB -1.274 28.266 29.460 0.134 0.000 1.126 222 W HN -0.089 nan 8.180 nan 0.000 0.535 223 V N 1.114 121.091 119.914 0.104 0.000 2.343 223 V HA -0.331 3.790 4.120 0.001 0.000 0.247 223 V C 2.185 178.153 176.094 -0.210 0.000 1.051 223 V CA 2.352 64.626 62.300 -0.042 0.000 1.036 223 V CB -1.127 30.568 31.823 -0.213 0.000 0.654 223 V HN 0.163 nan 8.190 nan 0.000 0.451 224 N N 0.540 119.076 118.700 -0.274 0.000 2.043 224 N HA -0.240 4.501 4.740 0.001 0.000 0.193 224 N C 1.906 177.374 175.510 -0.070 0.000 1.037 224 N CA 2.030 54.957 53.050 -0.206 0.000 0.851 224 N CB -0.299 38.162 38.487 -0.044 0.000 1.027 224 N HN 0.426 nan 8.380 nan 0.000 0.422 225 K N -1.051 119.388 120.400 0.065 0.000 2.044 225 K HA -0.261 4.060 4.320 0.001 0.000 0.210 225 K C 2.142 178.858 176.600 0.193 0.000 1.049 225 K CA 1.548 57.906 56.287 0.118 0.000 0.927 225 K CB -0.469 32.127 32.500 0.160 0.000 0.713 225 K HN 0.369 nan 8.250 nan 0.000 0.443 226 Y N 0.941 121.375 120.300 0.224 0.000 2.114 226 Y HA -0.292 4.258 4.550 0.001 0.000 0.284 226 Y C 2.337 178.214 175.900 -0.038 0.000 1.143 226 Y CA 1.880 60.058 58.100 0.131 0.000 1.135 226 Y CB -0.484 37.965 38.460 -0.020 0.000 0.980 226 Y HN 0.178 nan 8.280 nan 0.000 0.499 227 C N -0.892 118.400 119.300 -0.014 0.000 2.422 227 C HA -0.133 4.328 4.460 0.001 0.000 0.279 227 C C 2.780 177.755 174.990 -0.024 0.000 1.305 227 C CA 0.964 59.908 59.018 -0.124 0.000 1.757 227 C CB -1.192 26.503 27.740 -0.076 0.000 1.962 227 C HN 0.516 nan 8.230 nan 0.000 0.499 228 V N 0.880 120.732 119.914 -0.104 0.000 2.295 228 V HA -0.221 3.900 4.120 0.001 0.000 0.246 228 V C 2.563 178.649 176.094 -0.013 0.000 1.049 228 V CA 1.907 64.180 62.300 -0.045 0.000 1.024 228 V CB -0.604 31.136 31.823 -0.138 0.000 0.648 228 V HN 0.505 nan 8.190 nan 0.000 0.447 229 R N 0.189 120.639 120.500 -0.084 0.000 2.120 229 R HA -0.055 4.286 4.340 0.001 0.000 0.234 229 R C 2.140 178.337 176.300 -0.171 0.000 1.123 229 R CA 1.427 57.461 56.100 -0.111 0.000 0.975 229 R CB -0.433 29.801 30.300 -0.110 0.000 0.866 229 R HN 0.525 nan 8.270 nan 0.000 0.446 230 A N 0.566 123.212 122.820 -0.290 0.000 2.238 230 A HA 0.006 4.327 4.320 0.001 0.000 0.210 230 A C 0.507 178.013 177.584 -0.130 0.000 1.179 230 A CA 0.124 51.980 52.037 -0.301 0.000 0.827 230 A CB -0.003 18.652 19.000 -0.574 0.000 0.856 230 A HN 0.424 nan 8.150 nan 0.000 0.488 231 N N -1.380 117.290 118.700 -0.050 0.000 2.780 231 N HA -0.173 4.568 4.740 0.001 0.000 0.248 231 N C -0.315 175.185 175.510 -0.016 0.000 1.102 231 N CA 1.173 54.222 53.050 -0.001 0.000 0.697 231 N CB -1.410 37.067 38.487 -0.017 0.000 1.028 231 N HN 0.632 nan 8.380 nan 0.000 0.554 232 Q N 0.358 120.144 119.800 -0.024 0.000 2.368 232 Q HA 0.557 4.898 4.340 0.001 0.000 0.263 232 Q C -2.679 173.302 176.000 -0.031 0.000 1.009 232 Q CA -1.996 53.732 55.803 -0.125 0.000 0.818 232 Q CB 1.324 29.823 28.738 -0.399 0.000 1.239 232 Q HN 0.112 nan 8.270 nan 0.000 0.464 233 P HA 0.080 nan 4.420 nan 0.000 0.268 233 P C -1.534 175.773 177.300 0.012 0.000 1.205 233 P CA 0.295 63.325 63.100 -0.116 0.000 0.771 233 P CB 0.100 31.697 31.700 -0.171 0.000 0.858 234 Y N 1.325 121.604 120.300 -0.035 0.000 2.597 234 Y HA 0.780 5.331 4.550 0.001 0.000 0.340 234 Y C -1.613 174.307 175.900 0.034 0.000 1.097 234 Y CA -1.676 56.455 58.100 0.051 0.000 1.037 234 Y CB 1.204 39.738 38.460 0.123 0.000 1.305 234 Y HN 0.250 nan 8.280 nan 0.000 0.463 235 I N 2.652 123.309 120.570 0.145 0.000 2.498 235 I HA 0.405 4.576 4.170 0.001 0.000 0.290 235 I C -1.370 174.910 176.117 0.271 0.000 1.032 235 I CA -0.733 60.620 61.300 0.088 0.000 1.073 235 I CB 1.506 39.545 38.000 0.066 0.000 1.251 235 I HN 0.932 nan 8.210 nan 0.000 0.426 236 N N 5.439 124.290 118.700 0.253 0.000 2.473 236 N HA 0.769 5.510 4.740 0.001 0.000 0.291 236 N C -1.250 174.369 175.510 0.183 0.000 1.083 236 N CA -0.322 52.865 53.050 0.229 0.000 0.951 236 N CB 1.494 40.125 38.487 0.240 0.000 1.164 236 N HN 0.704 nan 8.380 nan 0.000 0.480 237 A N 1.572 124.474 122.820 0.137 0.000 2.572 237 A HA 0.836 5.157 4.320 0.001 0.000 0.295 237 A C -0.353 177.251 177.584 0.034 0.000 1.072 237 A CA -0.143 51.976 52.037 0.137 0.000 0.691 237 A CB 1.676 20.771 19.000 0.158 0.000 1.291 237 A HN 0.877 nan 8.150 nan 0.000 0.404 238 G N -0.736 108.071 108.800 0.010 0.000 2.399 238 G HA2 0.636 4.597 3.960 0.001 0.000 0.256 238 G HA3 0.636 4.597 3.960 0.001 0.000 0.256 238 G C -1.532 173.296 174.900 -0.121 0.000 1.236 238 G CA 0.361 45.314 45.100 -0.245 0.000 0.914 238 G HN 2.081 nan 8.290 nan 0.000 0.482 239 Y N -2.425 117.915 120.300 0.067 0.000 2.624 239 Y HA 0.695 5.246 4.550 0.001 0.000 0.334 239 Y C -0.881 175.048 175.900 0.048 0.000 1.155 239 Y CA -1.509 56.618 58.100 0.045 0.000 1.046 239 Y CB 1.700 40.184 38.460 0.041 0.000 1.316 239 Y HN 0.501 nan 8.280 nan 0.000 0.457 240 V N 3.647 123.674 119.914 0.189 0.000 2.305 240 V HA 0.298 4.419 4.120 0.001 0.000 0.275 240 V C -0.118 176.059 176.094 0.138 0.000 1.020 240 V CA -0.714 61.668 62.300 0.136 0.000 0.811 240 V CB -0.040 31.789 31.823 0.011 0.000 1.031 240 V HN 0.939 nan 8.190 nan 0.000 0.439 241 N N 3.794 122.638 118.700 0.240 0.000 1.276 241 N HA -0.292 4.449 4.740 0.001 0.000 0.137 241 N C 1.216 176.759 175.510 0.055 0.000 0.642 241 N CA 2.182 55.313 53.050 0.134 0.000 0.986 241 N CB -0.627 37.917 38.487 0.096 0.000 1.277 241 N HN 0.881 nan 8.380 nan 0.000 0.495 242 D N 1.324 121.718 120.400 -0.010 0.000 2.363 242 D HA -0.005 4.636 4.640 0.001 0.000 0.226 242 D C 0.544 176.803 176.300 -0.068 0.000 1.020 242 D CA 0.502 54.487 54.000 -0.026 0.000 0.892 242 D CB -0.222 40.553 40.800 -0.043 0.000 0.900 242 D HN 0.523 nan 8.370 nan 0.000 0.531 243 I N 1.225 121.716 120.570 -0.133 0.000 2.321 243 I HA 0.329 4.500 4.170 0.001 0.000 0.291 243 I C 0.284 176.385 176.117 -0.026 0.000 0.998 243 I CA -0.967 60.184 61.300 -0.247 0.000 1.227 243 I CB 1.740 39.374 38.000 -0.609 0.000 1.368 243 I HN -0.115 nan 8.210 nan 0.000 0.466 244 A N 6.892 129.738 122.820 0.044 0.000 2.366 244 A HA 0.634 4.955 4.320 0.001 0.000 0.272 244 A C -0.351 177.335 177.584 0.170 0.000 1.135 244 A CA -0.256 51.870 52.037 0.148 0.000 0.804 244 A CB 0.483 19.568 19.000 0.143 0.000 1.064 244 A HN 0.497 nan 8.150 nan 0.000 0.499 245 V N 3.633 123.666 119.914 0.198 0.000 2.531 245 V HA 0.652 4.772 4.120 0.001 0.000 0.301 245 V C -0.759 175.510 176.094 0.291 0.000 1.034 245 V CA -0.351 62.059 62.300 0.182 0.000 0.865 245 V CB 1.029 32.907 31.823 0.091 0.000 0.995 245 V HN 0.889 nan 8.190 nan 0.000 0.424 246 F N 1.614 121.606 119.950 0.071 0.000 2.613 246 F HA 1.031 5.559 4.527 0.001 0.000 0.314 246 F C 0.129 175.969 175.800 0.068 0.000 1.075 246 F CA -0.722 57.317 58.000 0.066 0.000 0.945 246 F CB 1.692 40.727 39.000 0.058 0.000 1.310 246 F HN 1.090 nan 8.300 nan 0.000 0.467 247 G N 1.387 110.211 108.800 0.040 0.000 2.699 247 G HA2 0.143 4.103 3.960 0.001 0.000 0.686 247 G HA3 0.143 4.103 3.960 0.001 0.000 0.686 247 G C -3.420 171.513 174.900 0.055 0.000 1.301 247 G CA -0.793 44.270 45.100 -0.061 0.000 0.816 247 G HN 0.697 nan 8.290 nan 0.000 0.595 248 P HA 0.459 nan 4.420 nan 0.000 0.276 248 P C -0.432 176.807 177.300 -0.102 0.000 1.244 248 P CA -0.597 62.487 63.100 -0.027 0.000 0.801 248 P CB 1.353 33.056 31.700 0.007 0.000 1.006 249 L N 3.649 124.784 121.223 -0.147 0.000 2.270 249 L HA 0.299 4.639 4.340 0.001 0.000 0.286 249 L C -0.884 175.793 176.870 -0.322 0.000 1.059 249 L CA -1.081 53.605 54.840 -0.257 0.000 0.839 249 L CB -1.142 40.787 42.059 -0.216 0.000 1.221 249 L HN 0.250 nan 8.230 nan 0.000 0.431 250 Y N 5.344 125.262 120.300 -0.636 0.000 2.393 250 Y HA 0.520 5.071 4.550 0.001 0.000 0.338 250 Y C -0.765 174.892 175.900 -0.405 0.000 1.029 250 Y CA -0.462 57.323 58.100 -0.525 0.000 1.239 250 Y CB 0.860 38.888 38.460 -0.720 0.000 1.170 250 Y HN 0.337 nan 8.280 nan 0.000 0.515 251 V N 9.438 128.806 119.914 -0.910 0.000 2.409 251 V HA 0.320 4.440 4.120 0.001 0.000 0.290 251 V C -2.323 173.265 176.094 -0.843 0.000 1.017 251 V CA -2.301 59.544 62.300 -0.758 0.000 0.841 251 V CB 1.382 33.001 31.823 -0.339 0.000 1.003 251 V HN 0.740 nan 8.190 nan 0.000 0.426 252 P HA 0.080 nan 4.420 nan 0.000 0.259 252 P C 1.137 178.323 177.300 -0.191 0.000 1.163 252 P CA 1.745 64.592 63.100 -0.421 0.000 0.760 252 P CB 0.410 32.001 31.700 -0.182 0.000 0.762 253 G N 2.664 111.416 108.800 -0.080 0.000 2.189 253 G HA2 -0.349 3.611 3.960 0.001 0.000 0.267 253 G HA3 -0.349 3.611 3.960 0.001 0.000 0.267 253 G C 0.923 175.793 174.900 -0.050 0.000 0.975 253 G CA 0.889 45.966 45.100 -0.038 0.000 0.644 253 G HN 0.605 nan 8.290 nan 0.000 0.537 254 K N -0.493 119.853 120.400 -0.090 0.000 2.412 254 K HA 0.238 4.559 4.320 0.001 0.000 0.201 254 K C 1.440 178.003 176.600 -0.061 0.000 1.275 254 K CA 1.201 57.445 56.287 -0.072 0.000 0.910 254 K CB 0.454 32.904 32.500 -0.084 0.000 1.346 254 K HN 0.538 nan 8.250 nan 0.000 0.490 255 T N -1.839 112.664 114.554 -0.086 0.000 2.938 255 T HA 0.615 4.966 4.350 0.001 0.000 0.285 255 T C 0.606 175.334 174.700 0.047 0.000 1.028 255 T CA -0.722 61.355 62.100 -0.038 0.000 1.005 255 T CB 1.549 70.371 68.868 -0.076 0.000 1.157 255 T HN 0.163 nan 8.240 nan 0.000 0.550 256 G N -0.826 108.006 108.800 0.053 0.000 2.667 256 G HA2 0.447 4.408 3.960 0.001 0.000 0.250 256 G HA3 0.447 4.408 3.960 0.001 0.000 0.250 256 G C 0.523 175.530 174.900 0.177 0.000 1.212 256 G CA -0.224 44.929 45.100 0.088 0.000 0.874 256 G HN 1.314 nan 8.290 nan 0.000 0.561 257 C N -0.670 118.705 119.300 0.126 0.000 2.451 257 C HA 0.559 5.020 4.460 0.001 0.000 0.391 257 C C 1.522 176.563 174.990 0.085 0.000 1.286 257 C CA -1.038 58.019 59.018 0.064 0.000 1.935 257 C CB 0.384 28.056 27.740 -0.114 0.000 2.188 257 C HN 0.737 nan 8.230 nan 0.000 0.523 258 Y N 0.185 120.493 120.300 0.012 0.000 2.483 258 Y HA 0.001 4.552 4.550 0.002 0.000 0.291 258 Y C 2.314 178.221 175.900 0.013 0.000 1.143 258 Y CA 2.343 60.467 58.100 0.040 0.000 1.289 258 Y CB -0.016 38.499 38.460 0.091 0.000 0.983 258 Y HN 0.886 nan 8.280 nan 0.000 0.556 259 E N -2.090 118.164 120.200 0.092 0.000 2.498 259 E HA 0.074 4.425 4.350 0.001 0.000 0.203 259 E C 1.776 178.376 176.600 -0.000 0.000 1.013 259 E CA 0.215 56.645 56.400 0.051 0.000 0.927 259 E CB -0.380 29.366 29.700 0.077 0.000 1.012 259 E HN 0.413 nan 8.360 nan 0.000 0.482 260 C N 0.573 119.866 119.300 -0.011 0.000 2.411 260 C HA -0.089 4.372 4.460 0.001 0.000 0.279 260 C C 1.878 176.851 174.990 -0.028 0.000 1.288 260 C CA 0.850 59.861 59.018 -0.012 0.000 1.764 260 C CB -0.401 27.336 27.740 -0.005 0.000 1.974 260 C HN 0.395 nan 8.230 nan 0.000 0.498 261 Q N 0.089 119.855 119.800 -0.056 0.000 2.219 261 Q HA 0.262 4.602 4.340 0.001 0.000 0.209 261 Q C 0.941 176.908 176.000 -0.054 0.000 0.854 261 Q CA 0.249 56.017 55.803 -0.058 0.000 0.960 261 Q CB -0.101 28.591 28.738 -0.077 0.000 1.116 261 Q HN 0.718 nan 8.270 nan 0.000 0.500 270 S N -1.643 114.035 115.700 -0.036 0.000 2.570 270 S HA 0.584 5.054 4.470 0.001 0.000 0.286 270 S C 1.023 175.616 174.600 -0.011 0.000 1.099 270 S CA 1.052 59.236 58.200 -0.027 0.000 0.913 270 S CB 1.539 64.720 63.200 -0.032 0.000 1.085 270 S HN 1.484 nan 8.310 nan 0.000 0.480 271 E N 1.668 121.863 120.200 -0.008 0.000 2.274 271 E HA 0.166 4.516 4.350 0.001 0.000 0.194 271 E C 0.850 177.453 176.600 0.005 0.000 0.996 271 E CA 1.319 57.719 56.400 -0.000 0.000 0.840 271 E CB -0.749 28.950 29.700 -0.001 0.000 0.772 271 E HN 0.955 nan 8.360 nan 0.000 0.491 272 K N 0.775 121.175 120.400 0.002 0.000 2.276 272 K HA 0.611 4.931 4.320 0.001 0.000 0.285 272 K C 1.163 177.775 176.600 0.019 0.000 1.062 272 K CA 0.479 56.771 56.287 0.008 0.000 0.918 272 K CB -0.065 32.436 32.500 0.002 0.000 1.055 272 K HN 0.507 nan 8.250 nan 0.000 0.477 273 E N 1.647 121.870 120.200 0.038 0.000 2.150 273 E HA -0.224 4.127 4.350 0.001 0.000 0.193 273 E C 1.542 178.227 176.600 0.142 0.000 0.985 273 E CA 1.583 58.027 56.400 0.073 0.000 0.814 273 E CB -0.580 29.158 29.700 0.063 0.000 0.752 273 E HN 0.861 nan 8.360 nan 0.000 0.466 274 N N -0.083 118.686 118.700 0.114 0.000 2.512 274 N HA 0.029 4.769 4.740 0.001 0.000 0.183 274 N C 1.595 177.072 175.510 -0.055 0.000 1.073 274 N CA 1.234 54.375 53.050 0.151 0.000 0.911 274 N CB -0.002 38.549 38.487 0.108 0.000 0.964 274 N HN 0.473 nan 8.380 nan 0.000 0.447 275 I N 0.471 121.003 120.570 -0.064 0.000 2.927 275 I HA -0.029 4.141 4.170 0.001 0.000 0.268 275 I C 1.978 178.007 176.117 -0.148 0.000 1.153 275 I CA 0.403 61.629 61.300 -0.125 0.000 1.459 275 I CB -0.107 37.853 38.000 -0.066 0.000 1.149 275 I HN -0.031 nan 8.210 nan 0.000 0.443 276 D N 0.681 121.041 120.400 -0.067 0.000 2.116 276 D HA -0.305 4.336 4.640 0.001 0.000 0.193 276 D C 2.115 178.397 176.300 -0.030 0.000 0.998 276 D CA 2.048 56.027 54.000 -0.035 0.000 0.836 276 D CB 0.026 40.836 40.800 0.015 0.000 0.951 276 D HN 0.609 nan 8.370 nan 0.000 0.449 277 H N -0.796 118.270 119.070 -0.006 0.000 2.462 277 H HA 0.139 4.696 4.556 0.001 0.000 0.292 277 H C 1.774 177.101 175.328 -0.002 0.000 1.049 277 H CA 1.101 57.148 56.048 -0.002 0.000 1.334 277 H CB -0.080 29.683 29.762 0.003 0.000 1.404 277 H HN 0.062 nan 8.280 nan 0.000 0.544 278 K N 0.615 120.673 120.400 -0.570 0.000 2.062 278 K HA -0.010 4.311 4.320 0.001 0.000 0.205 278 K C 2.154 178.671 176.600 -0.139 0.000 1.051 278 K CA 1.481 57.566 56.287 -0.337 0.000 0.941 278 K CB -0.029 32.255 32.500 -0.361 0.000 0.719 278 K HN 0.302 nan 8.250 nan 0.000 0.440 279 I N 1.518 122.013 120.570 -0.126 0.000 2.163 279 I HA -0.328 3.843 4.170 0.001 0.000 0.243 279 I C 2.285 178.369 176.117 -0.055 0.000 1.085 279 I CA 1.489 62.740 61.300 -0.081 0.000 1.347 279 I CB -0.227 37.722 38.000 -0.085 0.000 1.044 279 I HN 0.122 nan 8.210 nan 0.000 0.408 280 K N 0.288 120.665 120.400 -0.037 0.000 2.057 280 K HA -0.203 4.117 4.320 0.001 0.000 0.207 280 K C 2.054 178.665 176.600 0.019 0.000 1.049 280 K CA 1.303 57.585 56.287 -0.008 0.000 0.931 280 K CB -0.246 32.266 32.500 0.021 0.000 0.714 280 K HN 0.112 nan 8.250 nan 0.000 0.440 281 L N 1.280 122.522 121.223 0.031 0.000 2.056 281 L HA -0.117 4.223 4.340 0.001 0.000 0.207 281 L C 1.794 178.687 176.870 0.038 0.000 1.078 281 L CA 1.508 56.376 54.840 0.046 0.000 0.749 281 L CB -0.211 41.885 42.059 0.061 0.000 0.901 281 L HN 0.162 nan 8.230 nan 0.000 0.433 282 I N -0.097 120.485 120.570 0.020 0.000 2.127 282 I HA -0.320 3.851 4.170 0.001 0.000 0.241 282 I C 1.985 178.139 176.117 0.061 0.000 1.075 282 I CA 1.383 62.702 61.300 0.031 0.000 1.334 282 I CB -0.537 37.468 38.000 0.008 0.000 1.040 282 I HN 0.361 nan 8.210 nan 0.000 0.405 283 N N 0.487 119.207 118.700 0.033 0.000 2.309 283 N HA -0.137 4.604 4.740 0.001 0.000 0.182 283 N C 2.018 177.595 175.510 0.112 0.000 1.018 283 N CA 1.612 54.690 53.050 0.047 0.000 0.876 283 N CB -0.393 38.063 38.487 -0.052 0.000 0.972 283 N HN 0.426 nan 8.380 nan 0.000 0.434 284 S N 0.476 116.228 115.700 0.086 0.000 2.402 284 S HA -0.028 4.443 4.470 0.001 0.000 0.229 284 S C 1.820 176.480 174.600 0.101 0.000 1.021 284 S CA 0.560 58.817 58.200 0.096 0.000 0.974 284 S CB -0.108 63.136 63.200 0.074 0.000 0.800 284 S HN 0.183 nan 8.310 nan 0.000 0.484 285 R N -0.329 120.228 120.500 0.095 0.000 2.313 285 R HA 0.288 4.628 4.340 0.001 0.000 0.199 285 R C -0.089 176.262 176.300 0.084 0.000 0.958 285 R CA -0.291 55.852 56.100 0.071 0.000 1.047 285 R CB -0.236 30.093 30.300 0.048 0.000 0.955 285 R HN 0.504 nan 8.270 nan 0.000 0.481 286 F N 1.924 121.880 119.950 0.011 0.000 2.602 286 F HA -0.007 4.521 4.527 0.001 0.000 0.385 286 F C 0.003 175.816 175.800 0.022 0.000 1.063 286 F CA 0.362 58.371 58.000 0.015 0.000 1.233 286 F CB 0.389 39.398 39.000 0.017 0.000 1.067 286 F HN -0.324 nan 8.300 nan 0.000 0.564 287 K N 8.090 127.942 120.400 -0.914 0.000 2.507 287 K HA 0.511 4.832 4.320 0.001 0.000 0.251 287 K C -2.938 173.022 176.600 -1.066 0.000 0.943 287 K CA -2.216 53.608 56.287 -0.772 0.000 0.794 287 K CB 1.494 33.796 32.500 -0.330 0.000 1.188 287 K HN 0.232 nan 8.250 nan 0.000 0.428 288 P HA 0.077 nan 4.420 nan 0.000 0.265 288 P C -1.181 176.012 177.300 -0.177 0.000 1.193 288 P CA -0.199 62.709 63.100 -0.319 0.000 0.765 288 P CB 0.934 32.722 31.700 0.147 0.000 0.823 289 A N 2.564 125.328 122.820 -0.094 0.000 2.798 289 A HA 0.477 4.798 4.320 0.001 0.000 0.316 289 A C 0.462 178.010 177.584 -0.060 0.000 1.506 289 A CA 0.190 52.180 52.037 -0.078 0.000 1.162 289 A CB -0.539 18.425 19.000 -0.059 0.000 1.138 289 A HN 0.502 nan 8.150 nan 0.000 0.532 290 T N 0.349 114.856 114.554 -0.079 0.000 2.591 290 T HA 0.783 5.133 4.350 0.001 0.000 0.274 290 T C -1.980 172.738 174.700 0.031 0.000 0.945 290 T CA -0.257 61.793 62.100 -0.083 0.000 1.087 290 T CB 0.964 69.647 68.868 -0.309 0.000 1.416 290 T HN 0.868 nan 8.240 nan 0.000 0.514 291 F N 0.098 119.894 119.950 -0.256 0.000 2.688 291 F HA 0.572 5.099 4.527 0.001 0.000 0.332 291 F C 0.509 176.198 175.800 -0.185 0.000 1.131 291 F CA -0.545 57.353 58.000 -0.169 0.000 1.113 291 F CB 0.372 39.294 39.000 -0.129 0.000 1.359 291 F HN 0.643 nan 8.300 nan 0.000 0.551 292 A N 5.894 128.525 122.820 -0.315 0.000 1.903 292 A HA -0.099 4.222 4.320 0.001 0.000 0.219 292 A C -1.043 176.273 177.584 -0.446 0.000 1.191 292 A CA 2.485 54.311 52.037 -0.352 0.000 0.638 292 A CB -1.738 17.107 19.000 -0.260 0.000 0.823 292 A HN 0.627 nan 8.150 nan 0.000 0.451 293 P HA -0.121 nan 4.420 nan 0.000 0.216 293 P C 1.628 178.774 177.300 -0.256 0.000 1.150 293 P CA 1.479 64.298 63.100 -0.468 0.000 0.843 293 P CB -0.153 31.191 31.700 -0.594 0.000 0.787 294 V N -0.016 119.786 119.914 -0.186 0.000 2.295 294 V HA -0.286 3.835 4.120 0.001 0.000 0.246 294 V C 2.343 178.392 176.094 -0.074 0.000 1.049 294 V CA 2.401 64.669 62.300 -0.053 0.000 1.024 294 V CB -1.563 30.269 31.823 0.015 0.000 0.648 294 V HN 0.179 nan 8.190 nan 0.000 0.447 295 N N 0.696 119.288 118.700 -0.180 0.000 2.069 295 N HA -0.198 4.542 4.740 0.001 0.000 0.191 295 N C 1.572 176.990 175.510 -0.152 0.000 1.031 295 N CA 1.924 54.906 53.050 -0.114 0.000 0.852 295 N CB -0.187 38.181 38.487 -0.199 0.000 1.018 295 N HN 0.470 nan 8.380 nan 0.000 0.423 296 N N -0.374 118.145 118.700 -0.302 0.000 2.270 296 N HA -0.058 4.682 4.740 0.001 0.000 0.181 296 N C 1.615 176.999 175.510 -0.210 0.000 1.016 296 N CA 0.675 53.478 53.050 -0.410 0.000 0.870 296 N CB -0.398 37.810 38.487 -0.465 0.000 0.979 296 N HN 0.094 nan 8.380 nan 0.000 0.431 297 V N 1.275 121.110 119.914 -0.132 0.000 2.295 297 V HA -0.193 3.928 4.120 0.001 0.000 0.246 297 V C 2.345 178.393 176.094 -0.077 0.000 1.049 297 V CA 1.871 64.124 62.300 -0.078 0.000 1.024 297 V CB -0.998 30.813 31.823 -0.020 0.000 0.648 297 V HN 0.309 nan 8.190 nan 0.000 0.447 298 A N -0.051 122.766 122.820 -0.005 0.000 1.877 298 A HA -0.111 4.210 4.320 0.001 0.000 0.216 298 A C 2.422 179.991 177.584 -0.025 0.000 1.186 298 A CA 2.128 54.196 52.037 0.052 0.000 0.620 298 A CB -0.840 18.264 19.000 0.173 0.000 0.822 298 A HN 0.570 nan 8.150 nan 0.000 0.443 299 A N -0.222 122.585 122.820 -0.021 0.000 1.902 299 A HA 0.171 4.491 4.320 0.001 0.000 0.217 299 A C 2.497 180.049 177.584 -0.053 0.000 1.181 299 A CA 2.106 54.138 52.037 -0.007 0.000 0.623 299 A CB -0.973 18.039 19.000 0.019 0.000 0.818 299 A HN 1.023 nan 8.150 nan 0.000 0.443 300 A N -0.232 122.529 122.820 -0.098 0.000 1.873 300 A HA -0.004 4.317 4.320 0.001 0.000 0.215 300 A C 2.171 179.641 177.584 -0.191 0.000 1.186 300 A CA 1.470 53.444 52.037 -0.105 0.000 0.616 300 A CB -0.611 18.331 19.000 -0.095 0.000 0.823 300 A HN 0.460 nan 8.150 nan 0.000 0.442 301 L N -0.971 120.030 121.223 -0.370 0.000 2.056 301 L HA -0.210 4.130 4.340 0.001 0.000 0.207 301 L C 2.802 179.293 176.870 -0.632 0.000 1.078 301 L CA 1.177 55.599 54.840 -0.697 0.000 0.749 301 L CB -0.847 40.379 42.059 -1.390 0.000 0.901 301 L HN 0.654 nan 8.230 nan 0.000 0.433 302 C N 0.464 119.507 119.300 -0.428 0.000 2.367 302 C HA -0.299 4.161 4.460 0.001 0.000 0.276 302 C C 3.164 178.145 174.990 -0.014 0.000 1.195 302 C CA 1.269 60.254 59.018 -0.055 0.000 1.756 302 C CB -0.786 26.983 27.740 0.047 0.000 2.046 302 C HN 0.596 nan 8.230 nan 0.000 0.453 303 A N 0.148 122.952 122.820 -0.027 0.000 1.940 303 A HA 0.079 4.399 4.320 0.001 0.000 0.219 303 A C 2.480 180.076 177.584 0.020 0.000 1.176 303 A CA 2.460 54.506 52.037 0.016 0.000 0.631 303 A CB -1.195 17.816 19.000 0.019 0.000 0.814 303 A HN 0.977 nan 8.150 nan 0.000 0.446 304 A N -0.096 122.709 122.820 -0.025 0.000 1.908 304 A HA -0.213 4.108 4.320 0.001 0.000 0.218 304 A C 1.794 179.398 177.584 0.033 0.000 1.181 304 A CA 2.054 54.094 52.037 0.004 0.000 0.627 304 A CB -0.598 18.379 19.000 -0.037 0.000 0.818 304 A HN 0.449 nan 8.150 nan 0.000 0.445 305 D N -0.588 119.832 120.400 0.032 0.000 2.144 305 D HA -0.062 4.579 4.640 0.001 0.000 0.200 305 D C 2.049 178.412 176.300 0.106 0.000 0.978 305 D CA 1.151 55.197 54.000 0.077 0.000 0.833 305 D CB -0.246 40.639 40.800 0.143 0.000 0.961 305 D HN 0.205 nan 8.370 nan 0.000 0.470 306 V N 0.956 120.936 119.914 0.110 0.000 2.295 306 V HA -0.210 3.910 4.120 0.001 0.000 0.246 306 V C 2.476 178.667 176.094 0.161 0.000 1.049 306 V CA 1.123 63.517 62.300 0.157 0.000 1.024 306 V CB -0.331 31.571 31.823 0.132 0.000 0.648 306 V HN 0.206 nan 8.190 nan 0.000 0.447 307 I N -0.451 120.196 120.570 0.128 0.000 2.226 307 I HA -0.263 3.908 4.170 0.001 0.000 0.245 307 I C 2.524 178.718 176.117 0.129 0.000 1.100 307 I CA 1.669 63.062 61.300 0.154 0.000 1.374 307 I CB -0.348 37.779 38.000 0.211 0.000 1.057 307 I HN 0.271 nan 8.210 nan 0.000 0.413 308 K N 0.002 120.409 120.400 0.011 0.000 2.103 308 K HA -0.156 4.165 4.320 0.001 0.000 0.204 308 K C 2.058 178.556 176.600 -0.170 0.000 1.052 308 K CA 1.236 57.346 56.287 -0.294 0.000 0.945 308 K CB -0.218 32.063 32.500 -0.365 0.000 0.722 308 K HN 0.133 nan 8.250 nan 0.000 0.443 309 F N 1.774 121.641 119.950 -0.137 0.000 2.102 309 F HA -0.138 4.390 4.527 0.001 0.000 0.298 309 F C 1.714 177.461 175.800 -0.089 0.000 1.105 309 F CA 1.319 59.254 58.000 -0.108 0.000 1.239 309 F CB -0.112 38.848 39.000 -0.066 0.000 0.991 309 F HN -0.119 nan 8.300 nan 0.000 0.474 310 I N -0.144 120.306 120.570 -0.199 0.000 2.233 310 I HA -0.138 4.032 4.170 0.001 0.000 0.243 310 I C 2.726 178.707 176.117 -0.227 0.000 1.093 310 I CA 1.339 62.481 61.300 -0.263 0.000 1.380 310 I CB -1.300 36.660 38.000 -0.066 0.000 1.067 310 I HN 0.248 nan 8.210 nan 0.000 0.413 311 G N -0.009 108.720 108.800 -0.119 0.000 2.443 311 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 311 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 311 G C 1.044 175.893 174.900 -0.084 0.000 1.131 311 G CA 0.402 45.465 45.100 -0.062 0.000 0.775 311 G HN 0.289 nan 8.290 nan 0.000 0.547 312 K N -1.487 118.790 120.400 -0.204 0.000 3.407 312 K HA -0.275 4.045 4.320 0.001 0.000 0.312 312 K C 1.083 177.567 176.600 -0.195 0.000 1.302 312 K CA 1.609 57.762 56.287 -0.224 0.000 0.931 312 K CB -2.420 29.962 32.500 -0.197 0.000 1.257 312 K HN 0.815 nan 8.250 nan 0.000 0.454 313 Y N -1.615 118.550 120.300 -0.224 0.000 2.500 313 Y HA 0.485 5.036 4.550 0.001 0.000 0.270 313 Y C 0.796 176.556 175.900 -0.233 0.000 1.134 313 Y CA 0.125 58.089 58.100 -0.228 0.000 1.293 313 Y CB 0.590 38.903 38.460 -0.246 0.000 1.063 313 Y HN 0.032 nan 8.280 nan 0.000 0.534 314 S N -0.009 115.257 115.700 -0.724 0.000 2.547 314 S HA 0.208 4.679 4.470 0.001 0.000 0.270 314 S C -1.639 172.712 174.600 -0.414 0.000 1.150 314 S CA -0.904 56.958 58.200 -0.564 0.000 0.850 314 S CB 1.473 64.111 63.200 -0.937 0.000 1.118 314 S HN 0.370 nan 8.310 nan 0.000 0.461 315 E N 2.601 122.671 120.200 -0.217 0.000 2.257 315 E HA 0.284 4.635 4.350 0.001 0.000 0.278 315 E C -2.282 174.258 176.600 -0.101 0.000 1.049 315 E CA -1.857 54.469 56.400 -0.123 0.000 0.876 315 E CB 0.496 30.163 29.700 -0.056 0.000 1.035 315 E HN 0.246 nan 8.360 nan 0.000 0.419 316 P HA -0.097 nan 4.420 nan 0.000 0.266 316 P C 0.388 177.709 177.300 0.035 0.000 1.195 316 P CA -0.196 62.905 63.100 0.001 0.000 0.768 316 P CB 0.561 32.282 31.700 0.036 0.000 0.838 317 L N 2.594 123.880 121.223 0.105 0.000 2.141 317 L HA -0.129 4.212 4.340 0.001 0.000 0.209 317 L C 1.888 178.790 176.870 0.053 0.000 1.094 317 L CA 2.043 56.958 54.840 0.124 0.000 0.763 317 L CB -1.666 40.550 42.059 0.263 0.000 0.908 317 L HN 0.399 nan 8.230 nan 0.000 0.437 318 S N -1.663 114.073 115.700 0.059 0.000 2.634 318 S HA 0.115 4.586 4.470 0.001 0.000 0.221 318 S C 0.595 175.149 174.600 -0.077 0.000 0.952 318 S CA -0.512 57.638 58.200 -0.084 0.000 0.930 318 S CB -0.490 62.629 63.200 -0.135 0.000 0.780 318 S HN 0.015 nan 8.310 nan 0.000 0.498 319 L N 3.648 124.839 121.223 -0.053 0.000 2.584 319 L HA 0.187 4.528 4.340 0.001 0.000 0.272 319 L C 0.705 177.540 176.870 -0.058 0.000 1.195 319 L CA 0.623 55.423 54.840 -0.066 0.000 0.920 319 L CB -1.153 40.878 42.059 -0.047 0.000 1.173 319 L HN 0.366 nan 8.230 nan 0.000 0.489 320 N N 1.922 120.587 118.700 -0.058 0.000 2.741 320 N HA -0.231 4.509 4.740 0.001 0.000 0.251 320 N C -0.345 175.130 175.510 -0.057 0.000 1.112 320 N CA 0.953 53.977 53.050 -0.045 0.000 0.750 320 N CB -0.698 37.769 38.487 -0.033 0.000 1.119 320 N HN 0.645 nan 8.380 nan 0.000 0.561 321 K N 0.137 120.489 120.400 -0.080 0.000 2.525 321 K HA 0.385 4.706 4.320 0.001 0.000 0.254 321 K C -0.390 176.125 176.600 -0.142 0.000 0.934 321 K CA -0.594 55.631 56.287 -0.103 0.000 0.802 321 K CB 2.701 35.133 32.500 -0.114 0.000 1.295 321 K HN 0.031 nan 8.250 nan 0.000 0.433 322 R N 3.836 124.261 120.500 -0.124 0.000 2.229 322 R HA 0.411 4.752 4.340 0.001 0.000 0.332 322 R C -0.970 175.247 176.300 -0.139 0.000 0.989 322 R CA -0.377 55.646 56.100 -0.128 0.000 0.842 322 R CB 0.438 30.693 30.300 -0.075 0.000 1.119 322 R HN 0.572 nan 8.270 nan 0.000 0.456 323 I N 3.396 123.798 120.570 -0.281 0.000 2.354 323 I HA 0.392 4.563 4.170 0.001 0.000 0.292 323 I C 0.541 176.644 176.117 -0.023 0.000 0.989 323 I CA -0.765 60.399 61.300 -0.227 0.000 1.188 323 I CB 2.132 39.789 38.000 -0.572 0.000 1.342 323 I HN 0.685 nan 8.210 nan 0.000 0.457 324 G N 6.833 115.741 108.800 0.181 0.000 2.416 324 G HA2 0.752 4.712 3.960 0.001 0.000 0.324 324 G HA3 0.752 4.712 3.960 0.001 0.000 0.324 324 G C -0.832 174.335 174.900 0.445 0.000 1.194 324 G CA -0.440 44.818 45.100 0.262 0.000 0.922 324 G HN 0.498 nan 8.290 nan 0.000 0.467 325 I N 2.172 122.940 120.570 0.331 0.000 2.382 325 I HA 0.249 4.420 4.170 0.001 0.000 0.286 325 I C -0.072 176.253 176.117 0.347 0.000 1.002 325 I CA -0.708 60.822 61.300 0.383 0.000 1.135 325 I CB 1.438 39.597 38.000 0.265 0.000 1.288 325 I HN 0.393 nan 8.210 nan 0.000 0.448 326 W N 4.400 125.754 121.300 0.092 0.000 2.170 326 W HA 0.082 4.744 4.660 0.003 0.000 0.336 326 W C 1.161 177.731 176.519 0.085 0.000 1.283 326 W CA -0.207 57.195 57.345 0.095 0.000 1.224 326 W CB 1.395 30.911 29.460 0.093 0.000 1.132 326 W HN 0.597 nan 8.180 nan 0.000 0.571 327 S N -0.911 114.927 115.700 0.230 0.000 2.520 327 S HA -0.100 4.370 4.470 0.001 0.000 0.219 327 S C 0.535 175.238 174.600 0.171 0.000 1.028 327 S CA 0.324 58.634 58.200 0.183 0.000 0.921 327 S CB -0.013 63.289 63.200 0.169 0.000 0.844 327 S HN 0.548 nan 8.310 nan 0.000 0.495 328 D N 0.430 120.940 120.400 0.183 0.000 2.395 328 D HA 0.295 4.936 4.640 0.001 0.000 0.213 328 D C 0.225 176.616 176.300 0.152 0.000 1.110 328 D CA -0.121 53.964 54.000 0.140 0.000 0.835 328 D CB 0.020 40.882 40.800 0.103 0.000 0.965 328 D HN 0.492 nan 8.370 nan 0.000 0.505 329 E N -0.281 120.037 120.200 0.198 0.000 2.408 329 E HA 0.416 4.767 4.350 0.001 0.000 0.275 329 E C -0.693 175.982 176.600 0.126 0.000 0.935 329 E CA -0.927 55.558 56.400 0.142 0.000 0.775 329 E CB 2.452 32.231 29.700 0.132 0.000 1.277 329 E HN -0.036 nan 8.360 nan 0.000 0.455 330 I N 2.490 123.096 120.570 0.060 0.000 2.311 330 I HA 0.164 4.335 4.170 0.001 0.000 0.297 330 I C -0.138 175.960 176.117 -0.031 0.000 1.131 330 I CA 0.575 61.895 61.300 0.033 0.000 1.289 330 I CB -0.085 37.924 38.000 0.016 0.000 1.446 330 I HN 0.116 nan 8.210 nan 0.000 0.524 331 K N 7.141 127.523 120.400 -0.029 0.000 2.589 331 K HA 0.567 4.888 4.320 0.001 0.000 0.253 331 K C -1.479 175.025 176.600 -0.160 0.000 0.974 331 K CA -0.518 55.624 56.287 -0.243 0.000 0.835 331 K CB 2.041 34.277 32.500 -0.439 0.000 1.272 331 K HN 0.421 nan 8.250 nan 0.000 0.444 332 I N 3.911 124.259 120.570 -0.369 0.000 2.466 332 I HA 0.402 4.573 4.170 0.001 0.000 0.289 332 I C -0.675 175.148 176.117 -0.489 0.000 1.026 332 I CA -0.849 60.344 61.300 -0.178 0.000 1.078 332 I CB 1.659 39.651 38.000 -0.013 0.000 1.249 332 I HN 0.500 nan 8.210 nan 0.000 0.429 333 H N 3.536 122.660 119.070 0.091 0.000 2.768 333 H HA 0.517 5.074 4.556 0.001 0.000 0.371 333 H C -1.057 174.325 175.328 0.089 0.000 1.151 333 H CA -0.744 55.323 56.048 0.032 0.000 1.165 333 H CB 2.496 32.223 29.762 -0.059 0.000 1.722 333 H HN 0.406 nan 8.280 nan 0.000 0.543 334 S N 1.380 117.173 115.700 0.155 0.000 2.503 334 S HA 0.220 4.691 4.470 0.001 0.000 0.301 334 S C -0.216 174.412 174.600 0.046 0.000 1.087 334 S CA -0.769 57.467 58.200 0.060 0.000 1.042 334 S CB 2.402 65.607 63.200 0.008 0.000 1.043 334 S HN 0.517 nan 8.310 nan 0.000 0.489 335 Q N 2.125 121.930 119.800 0.008 0.000 2.271 335 Q HA 0.295 4.636 4.340 0.001 0.000 0.258 335 Q C -0.618 175.355 176.000 -0.045 0.000 0.936 335 Q CA -0.685 55.108 55.803 -0.017 0.000 0.909 335 Q CB 0.668 29.386 28.738 -0.034 0.000 1.253 335 Q HN 0.601 nan 8.270 nan 0.000 0.440 336 N N 4.050 122.725 118.700 -0.041 0.000 2.452 336 N HA 0.025 4.765 4.740 0.001 0.000 0.266 336 N C -0.593 174.879 175.510 -0.062 0.000 1.209 336 N CA 0.730 53.754 53.050 -0.044 0.000 0.929 336 N CB 0.372 38.840 38.487 -0.032 0.000 1.063 336 N HN 0.680 nan 8.380 nan 0.000 0.472 337 M N 2.316 121.880 119.600 -0.060 0.000 2.911 337 M HA 0.274 4.755 4.480 0.001 0.000 0.381 337 M C 0.625 176.907 176.300 -0.030 0.000 1.287 337 M CA -0.620 54.644 55.300 -0.061 0.000 0.858 337 M CB 0.846 33.398 32.600 -0.081 0.000 1.385 337 M HN 0.518 nan 8.290 nan 0.000 0.504 338 G N 0.920 109.705 108.800 -0.025 0.000 2.569 338 G HA2 0.291 4.251 3.960 0.001 0.000 0.249 338 G HA3 0.291 4.251 3.960 0.001 0.000 0.249 338 G C -0.250 174.649 174.900 -0.002 0.000 1.216 338 G CA -0.424 44.669 45.100 -0.012 0.000 0.845 338 G HN 0.480 nan 8.290 nan 0.000 0.568 339 R N -0.037 120.468 120.500 0.008 0.000 2.538 339 R HA 0.206 4.547 4.340 0.001 0.000 0.282 339 R C 0.305 176.610 176.300 0.008 0.000 1.009 339 R CA 0.232 56.343 56.100 0.018 0.000 1.063 339 R CB 0.237 30.550 30.300 0.022 0.000 0.945 339 R HN 0.401 nan 8.270 nan 0.000 0.414 340 S N 5.084 120.789 115.700 0.009 0.000 2.442 340 S HA 0.365 4.836 4.470 0.001 0.000 0.297 340 S C -1.650 172.954 174.600 0.007 0.000 1.131 340 S CA -1.694 56.508 58.200 0.003 0.000 1.092 340 S CB 1.421 64.620 63.200 -0.001 0.000 0.998 340 S HN 0.614 nan 8.310 nan 0.000 0.478 341 P HA 0.099 nan 4.420 nan 0.000 0.247 341 P C 0.461 177.763 177.300 0.004 0.000 1.225 341 P CA 0.291 63.394 63.100 0.005 0.000 0.768 341 P CB 0.217 31.919 31.700 0.003 0.000 1.020 342 V N -0.635 119.280 119.914 0.002 0.000 3.252 342 V HA 0.101 4.222 4.120 0.001 0.000 0.320 342 V C 0.919 177.014 176.094 0.002 0.000 1.459 342 V CA -0.333 61.968 62.300 0.001 0.000 1.095 342 V CB 0.064 31.887 31.823 -0.001 0.000 0.997 342 V HN 0.181 nan 8.190 nan 0.000 0.469 343 C N 1.588 120.891 119.300 0.004 0.000 2.642 343 C HA 0.188 4.649 4.460 0.001 0.000 0.420 343 C C 2.198 177.190 174.990 0.004 0.000 1.349 343 C CA 0.755 59.776 59.018 0.005 0.000 1.821 343 C CB 0.633 28.379 27.740 0.010 0.000 2.637 343 C HN 0.696 nan 8.230 nan 0.000 0.605 344 S N 3.316 119.018 115.700 0.004 0.000 2.631 344 S HA 0.081 4.552 4.470 0.001 0.000 0.217 344 S C 0.633 175.231 174.600 -0.002 0.000 0.958 344 S CA 0.513 58.713 58.200 0.001 0.000 0.920 344 S CB -0.013 63.188 63.200 0.002 0.000 0.776 344 S HN 0.762 nan 8.310 nan 0.000 0.517 345 V N 0.485 120.399 119.914 -0.000 0.000 3.103 345 V HA 0.080 4.201 4.120 0.001 0.000 0.229 345 V C 2.116 178.206 176.094 -0.006 0.000 1.304 345 V CA 0.582 62.878 62.300 -0.007 0.000 1.298 345 V CB 0.153 31.974 31.823 -0.004 0.000 1.093 345 V HN 0.815 nan 8.190 nan 0.000 0.489 346 C N 0.886 120.188 119.300 0.004 0.000 2.855 346 C HA 0.502 4.962 4.460 0.001 0.000 0.279 346 C C 1.752 176.760 174.990 0.031 0.000 1.270 346 C CA -0.139 58.894 59.018 0.025 0.000 1.702 346 C CB -1.407 26.364 27.740 0.052 0.000 1.949 346 C HN 0.457 nan 8.230 nan 0.000 0.618 347 G N 1.666 110.476 108.800 0.017 0.000 3.353 347 G HA2 0.364 4.324 3.960 0.001 0.000 0.247 347 G HA3 0.364 4.324 3.960 0.001 0.000 0.247 347 G C 0.615 175.521 174.900 0.010 0.000 1.025 347 G CA 0.620 45.729 45.100 0.014 0.000 1.863 347 G HN 0.979 nan 8.290 nan 0.000 0.635 348 N N 0.000 118.709 118.700 0.015 0.000 1.763 348 N HA 0.000 4.741 4.740 0.001 0.000 0.220 348 N CA 0.000 53.056 53.050 0.009 0.000 0.885 348 N CB 0.000 38.496 38.487 0.014 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667