REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN 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 QKVXXXXXXX XKENIDHKIK 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 D N 1.386 121.766 120.400 -0.034 0.000 2.345 2 D HA 0.464 5.032 4.640 -0.119 0.000 0.247 2 D C -0.992 175.249 176.300 -0.098 0.000 1.108 2 D CA 0.867 54.895 54.000 0.048 0.000 0.894 2 D CB 0.758 41.587 40.800 0.047 0.000 1.203 2 D HN 0.184 nan 8.370 nan 0.000 0.430 3 Y N 0.538 120.982 120.300 0.239 0.000 2.509 3 Y HA 0.568 5.047 4.550 -0.120 0.000 0.341 3 Y C 0.065 176.113 175.900 0.247 0.000 1.038 3 Y CA -0.954 57.248 58.100 0.171 0.000 1.089 3 Y CB 1.882 40.397 38.460 0.092 0.000 1.241 3 Y HN 0.200 nan 8.280 nan 0.000 0.468 4 I N 2.568 123.304 120.570 0.275 0.000 2.686 4 I HA 0.336 4.435 4.170 -0.119 0.000 0.295 4 I C -1.502 174.698 176.117 0.139 0.000 1.114 4 I CA -1.201 60.231 61.300 0.220 0.000 1.038 4 I CB 1.486 39.566 38.000 0.134 0.000 1.238 4 I HN 0.526 nan 8.210 nan 0.000 0.420 5 L N 6.705 128.008 121.223 0.133 0.000 2.513 5 L HA 0.343 4.612 4.340 -0.119 0.000 0.272 5 L C 0.661 177.487 176.870 -0.073 0.000 1.187 5 L CA 0.574 55.434 54.840 0.032 0.000 0.895 5 L CB 0.553 42.643 42.059 0.051 0.000 1.147 5 L HN 0.664 nan 8.230 nan 0.000 0.483 6 G N 4.567 113.236 108.800 -0.218 0.000 2.380 6 G HA2 0.065 3.953 3.960 -0.119 0.000 0.242 6 G HA3 0.065 3.953 3.960 -0.119 0.000 0.242 6 G C 0.802 175.350 174.900 -0.587 0.000 1.298 6 G CA -0.533 44.224 45.100 -0.571 0.000 0.878 6 G HN 0.731 nan 8.290 nan 0.000 0.542 7 R N 1.529 121.827 120.500 -0.338 0.000 2.159 7 R HA -0.154 4.114 4.340 -0.119 0.000 0.237 7 R C 1.808 178.015 176.300 -0.155 0.000 1.131 7 R CA 1.345 57.353 56.100 -0.153 0.000 0.982 7 R CB -0.625 29.681 30.300 0.010 0.000 0.868 7 R HN 0.931 nan 8.270 nan 0.000 0.453 8 Y N -0.592 119.740 120.300 0.053 0.000 2.553 8 Y HA 0.187 4.668 4.550 -0.115 0.000 0.303 8 Y C 0.801 176.701 175.900 0.001 0.000 1.194 8 Y CA -0.771 57.354 58.100 0.041 0.000 1.305 8 Y CB -0.594 37.905 38.460 0.065 0.000 1.045 8 Y HN -0.214 nan 8.280 nan 0.000 0.514 9 V N 2.999 122.770 119.914 -0.239 0.000 2.383 9 V HA 0.454 4.503 4.120 -0.119 0.000 0.275 9 V C -0.472 175.537 176.094 -0.142 0.000 1.036 9 V CA -1.130 61.035 62.300 -0.225 0.000 0.889 9 V CB 0.738 32.316 31.823 -0.408 0.000 0.985 9 V HN 0.453 nan 8.190 nan 0.000 0.459 10 K N 7.838 128.170 120.400 -0.114 0.000 2.267 10 K HA 0.808 5.057 4.320 -0.119 0.000 0.246 10 K C -0.723 175.861 176.600 -0.027 0.000 0.954 10 K CA -0.908 55.354 56.287 -0.042 0.000 0.824 10 K CB 2.408 34.910 32.500 0.004 0.000 1.167 10 K HN 0.746 nan 8.250 nan 0.000 0.431 11 I N -1.990 118.610 120.570 0.050 0.000 2.689 11 I HA 0.812 4.910 4.170 -0.119 0.000 0.299 11 I C -1.518 174.746 176.117 0.245 0.000 1.059 11 I CA -0.924 60.476 61.300 0.166 0.000 1.055 11 I CB 1.815 39.905 38.000 0.150 0.000 1.243 11 I HN 0.854 nan 8.210 nan 0.000 0.425 12 A N 4.657 127.686 122.820 0.347 0.000 2.427 12 A HA 0.678 4.927 4.320 -0.119 0.000 0.298 12 A C -0.576 177.159 177.584 0.253 0.000 1.036 12 A CA -0.765 51.435 52.037 0.271 0.000 0.701 12 A CB 1.368 20.454 19.000 0.143 0.000 1.250 12 A HN 0.760 nan 8.150 nan 0.000 0.412 13 R N 1.279 121.916 120.500 0.228 0.000 2.480 13 R HA 0.336 4.605 4.340 -0.119 0.000 0.303 13 R C -1.219 175.082 176.300 0.001 0.000 0.985 13 R CA 0.914 56.987 56.100 -0.045 0.000 1.051 13 R CB -0.627 29.738 30.300 0.108 0.000 0.935 13 R HN 0.796 nan 8.270 nan 0.000 0.410 14 Y N 4.115 124.260 120.300 -0.258 0.000 2.436 14 Y HA 0.423 4.903 4.550 -0.117 0.000 0.327 14 Y C 0.431 176.259 175.900 -0.120 0.000 1.138 14 Y CA 0.240 58.250 58.100 -0.150 0.000 1.042 14 Y CB 1.083 39.473 38.460 -0.116 0.000 1.302 14 Y HN 0.864 nan 8.280 nan 0.000 0.439 15 G N 2.907 111.214 108.800 -0.821 0.000 2.583 15 G HA2 -0.381 3.508 3.960 -0.119 0.000 0.292 15 G HA3 -0.381 3.508 3.960 -0.119 0.000 0.292 15 G C 1.023 175.794 174.900 -0.215 0.000 1.203 15 G CA 1.027 45.769 45.100 -0.598 0.000 0.987 15 G HN 1.711 nan 8.290 nan 0.000 0.554 16 S N -0.112 115.558 115.700 -0.049 0.000 2.470 16 S HA 0.421 4.819 4.470 -0.119 0.000 0.225 16 S C 1.696 176.241 174.600 -0.093 0.000 1.006 16 S CA 1.470 59.644 58.200 -0.043 0.000 0.934 16 S CB 0.223 63.425 63.200 0.004 0.000 0.778 16 S HN 2.021 nan 8.310 nan 0.000 0.517 17 G N 0.314 109.033 108.800 -0.135 0.000 2.710 17 G HA2 0.670 4.558 3.960 -0.119 0.000 0.198 17 G HA3 0.670 4.558 3.960 -0.119 0.000 0.198 17 G C 0.105 174.466 174.900 -0.899 0.000 1.797 17 G CA -0.008 44.861 45.100 -0.386 0.000 0.759 17 G HN 1.028 nan 8.290 nan 0.000 0.808 18 G N -1.427 106.797 108.800 -0.960 0.000 2.349 18 G HA2 0.481 4.369 3.960 -0.119 0.000 0.294 18 G HA3 0.481 4.369 3.960 -0.119 0.000 0.294 18 G C -1.959 172.765 174.900 -0.294 0.000 1.380 18 G CA -0.830 43.692 45.100 -0.963 0.000 0.811 18 G HN 0.535 nan 8.290 nan 0.000 0.519 19 L N -0.238 121.009 121.223 0.040 0.000 2.331 19 L HA 0.769 5.038 4.340 -0.119 0.000 0.275 19 L C -0.276 176.792 176.870 0.330 0.000 1.022 19 L CA -1.136 53.815 54.840 0.185 0.000 0.812 19 L CB 2.068 44.150 42.059 0.039 0.000 1.257 19 L HN 0.319 nan 8.230 nan 0.000 0.435 20 V N 1.476 121.558 119.914 0.280 0.000 2.483 20 V HA 0.888 4.936 4.120 -0.119 0.000 0.297 20 V C 0.250 176.299 176.094 -0.075 0.000 1.027 20 V CA -0.355 62.049 62.300 0.174 0.000 0.855 20 V CB 1.046 33.102 31.823 0.388 0.000 0.995 20 V HN 1.003 nan 8.190 nan 0.000 0.424 21 G N 3.285 111.862 108.800 -0.372 0.000 2.699 21 G HA2 0.414 4.303 3.960 -0.119 0.000 0.686 21 G HA3 0.414 4.303 3.960 -0.119 0.000 0.686 21 G C -0.232 174.625 174.900 -0.071 0.000 1.301 21 G CA -0.305 44.514 45.100 -0.470 0.000 0.816 21 G HN 1.507 nan 8.290 nan 0.000 0.595 22 G N -0.741 108.071 108.800 0.020 0.000 2.617 22 G HA2 1.024 4.912 3.960 -0.119 0.000 0.306 22 G HA3 1.024 4.912 3.960 -0.119 0.000 0.306 22 G C 0.605 175.566 174.900 0.102 0.000 1.360 22 G CA 1.273 46.410 45.100 0.061 0.000 0.983 22 G HN 2.750 nan 8.290 nan 0.000 0.496 23 G N 0.388 109.240 108.800 0.086 0.000 2.451 23 G HA2 0.307 4.196 3.960 -0.119 0.000 0.208 23 G HA3 0.307 4.196 3.960 -0.119 0.000 0.208 23 G C 1.249 176.207 174.900 0.097 0.000 1.248 23 G CA 0.411 45.567 45.100 0.093 0.000 0.989 23 G HN 1.767 nan 8.290 nan 0.000 0.559 24 G N -0.156 108.704 108.800 0.100 0.000 2.450 24 G HA2 -0.050 3.838 3.960 -0.119 0.000 0.220 24 G HA3 -0.050 3.838 3.960 -0.119 0.000 0.220 24 G C 1.409 176.365 174.900 0.093 0.000 1.130 24 G CA 1.749 46.907 45.100 0.097 0.000 0.760 24 G HN 0.653 nan 8.290 nan 0.000 0.557 25 K N 0.806 121.272 120.400 0.110 0.000 2.444 25 K HA 0.079 4.327 4.320 -0.119 0.000 0.193 25 K C 0.711 177.478 176.600 0.279 0.000 1.024 25 K CA -0.239 56.131 56.287 0.139 0.000 1.077 25 K CB 0.198 32.772 32.500 0.123 0.000 0.833 25 K HN 0.507 nan 8.250 nan 0.000 0.517 26 E N 2.609 122.942 120.200 0.222 0.000 2.558 26 E HA -0.113 4.166 4.350 -0.119 0.000 0.255 26 E C -0.551 176.189 176.600 0.233 0.000 0.968 26 E CA 0.470 56.993 56.400 0.206 0.000 0.939 26 E CB 0.430 30.189 29.700 0.098 0.000 0.921 26 E HN 0.031 nan 8.360 nan 0.000 0.477 27 Q N 3.924 123.918 119.800 0.323 0.000 2.333 27 Q HA 0.153 4.421 4.340 -0.119 0.000 0.267 27 Q C -1.053 175.122 176.000 0.291 0.000 1.012 27 Q CA -0.824 55.175 55.803 0.327 0.000 0.824 27 Q CB 1.549 30.581 28.738 0.490 0.000 1.290 27 Q HN 0.562 nan 8.270 nan 0.000 0.449 28 Y N 2.047 122.403 120.300 0.094 0.000 2.350 28 Y HA 0.348 4.827 4.550 -0.119 0.000 0.340 28 Y C -0.791 175.142 175.900 0.056 0.000 1.006 28 Y CA -0.959 57.166 58.100 0.043 0.000 1.166 28 Y CB 1.010 39.482 38.460 0.019 0.000 1.168 28 Y HN 0.414 nan 8.280 nan 0.000 0.502 29 V N 6.608 126.267 119.914 -0.425 0.000 2.328 29 V HA 0.498 4.547 4.120 -0.119 0.000 0.278 29 V C 0.681 176.285 176.094 -0.816 0.000 1.021 29 V CA 0.553 62.571 62.300 -0.471 0.000 0.838 29 V CB 0.474 32.187 31.823 -0.184 0.000 0.999 29 V HN 1.035 nan 8.190 nan 0.000 0.447 30 E N 4.792 124.509 120.200 -0.806 0.000 2.204 30 E HA -0.097 4.181 4.350 -0.119 0.000 0.194 30 E C 1.092 177.529 176.600 -0.271 0.000 0.989 30 E CA 1.153 57.180 56.400 -0.621 0.000 0.824 30 E CB -0.137 29.393 29.700 -0.283 0.000 0.756 30 E HN 0.789 nan 8.360 nan 0.000 0.477 31 N N 0.510 119.097 118.700 -0.190 0.000 2.420 31 N HA 0.151 4.820 4.740 -0.119 0.000 0.249 31 N C 0.730 176.239 175.510 -0.002 0.000 1.033 31 N CA -0.214 52.791 53.050 -0.074 0.000 0.944 31 N CB 1.378 39.834 38.487 -0.051 0.000 1.113 31 N HN 0.215 nan 8.380 nan 0.000 0.502 32 L N 6.198 127.436 121.223 0.026 0.000 2.083 32 L HA -0.107 4.162 4.340 -0.119 0.000 0.209 32 L C 2.358 179.349 176.870 0.202 0.000 1.083 32 L CA 1.747 56.670 54.840 0.139 0.000 0.752 32 L CB -0.566 41.550 42.059 0.094 0.000 0.899 32 L HN 0.558 nan 8.230 nan 0.000 0.433 33 V N -1.056 118.918 119.914 0.099 0.000 2.358 33 V HA -0.240 3.809 4.120 -0.119 0.000 0.246 33 V C 2.429 178.557 176.094 0.055 0.000 1.047 33 V CA 2.514 64.855 62.300 0.068 0.000 1.035 33 V CB -0.852 30.992 31.823 0.035 0.000 0.658 33 V HN 0.464 nan 8.190 nan 0.000 0.452 34 L N -1.252 119.998 121.223 0.045 0.000 2.093 34 L HA -0.082 4.186 4.340 -0.119 0.000 0.208 34 L C 2.209 179.088 176.870 0.016 0.000 1.085 34 L CA 2.368 57.210 54.840 0.004 0.000 0.755 34 L CB -0.797 41.239 42.059 -0.037 0.000 0.904 34 L HN 0.709 nan 8.230 nan 0.000 0.435 35 W N 0.763 121.991 121.300 -0.121 0.000 2.418 35 W HA -0.105 4.482 4.660 -0.120 0.000 0.292 35 W C 2.227 178.710 176.519 -0.059 0.000 1.213 35 W CA 1.676 58.954 57.345 -0.113 0.000 1.283 35 W CB -0.035 29.369 29.460 -0.094 0.000 1.119 35 W HN 0.225 nan 8.180 nan 0.000 0.542 36 E N 0.164 120.320 120.200 -0.074 0.000 2.077 36 E HA -0.254 4.024 4.350 -0.119 0.000 0.193 36 E C 1.881 178.347 176.600 -0.222 0.000 0.989 36 E CA 1.456 57.698 56.400 -0.263 0.000 0.800 36 E CB -0.414 29.256 29.700 -0.050 0.000 0.746 36 E HN 0.259 nan 8.360 nan 0.000 0.452 37 N N 0.762 119.396 118.700 -0.110 0.000 2.223 37 N HA -0.132 4.537 4.740 -0.119 0.000 0.185 37 N C 1.815 177.273 175.510 -0.086 0.000 1.016 37 N CA 0.900 53.910 53.050 -0.067 0.000 0.863 37 N CB -0.134 38.340 38.487 -0.020 0.000 0.983 37 N HN 0.221 nan 8.380 nan 0.000 0.429 38 I N 0.422 120.900 120.570 -0.154 0.000 2.394 38 I HA -0.164 3.935 4.170 -0.119 0.000 0.251 38 I C 1.889 177.926 176.117 -0.132 0.000 1.136 38 I CA 0.630 61.853 61.300 -0.128 0.000 1.425 38 I CB -0.063 37.830 38.000 -0.178 0.000 1.079 38 I HN 0.026 nan 8.210 nan 0.000 0.425 39 I N 0.790 121.182 120.570 -0.297 0.000 2.133 39 I HA -0.273 3.825 4.170 -0.119 0.000 0.238 39 I C 2.461 178.518 176.117 -0.100 0.000 1.074 39 I CA 1.433 62.569 61.300 -0.274 0.000 1.342 39 I CB -0.352 37.338 38.000 -0.516 0.000 1.053 39 I HN 0.084 nan 8.210 nan 0.000 0.404 40 K N 0.213 120.545 120.400 -0.112 0.000 2.089 40 K HA -0.196 4.052 4.320 -0.119 0.000 0.210 40 K C 2.041 178.723 176.600 0.137 0.000 1.048 40 K CA 2.106 58.382 56.287 -0.018 0.000 0.926 40 K CB -0.612 31.872 32.500 -0.027 0.000 0.714 40 K HN 0.392 nan 8.250 nan 0.000 0.448 41 T N 1.180 115.808 114.554 0.123 0.000 2.701 41 T HA -0.108 4.171 4.350 -0.119 0.000 0.263 41 T C 2.144 177.024 174.700 0.300 0.000 1.040 41 T CA 1.301 63.512 62.100 0.184 0.000 1.147 41 T CB -0.362 68.497 68.868 -0.014 0.000 0.865 41 T HN 0.350 nan 8.240 nan 0.000 0.426 42 A N 0.898 123.853 122.820 0.224 0.000 1.917 42 A HA -0.186 4.063 4.320 -0.119 0.000 0.219 42 A C 2.110 179.858 177.584 0.273 0.000 1.182 42 A CA 1.958 54.143 52.037 0.246 0.000 0.633 42 A CB -1.250 17.821 19.000 0.118 0.000 0.819 42 A HN 0.628 nan 8.150 nan 0.000 0.448 43 Y N 0.130 120.479 120.300 0.081 0.000 2.256 43 Y HA -0.281 4.197 4.550 -0.119 0.000 0.288 43 Y C 2.337 178.262 175.900 0.042 0.000 1.155 43 Y CA 1.606 59.732 58.100 0.044 0.000 1.203 43 Y CB -0.581 37.880 38.460 0.000 0.000 0.980 43 Y HN 0.375 nan 8.280 nan 0.000 0.530 44 C N -0.158 119.216 119.300 0.123 0.000 2.472 44 C HA -0.039 4.350 4.460 -0.119 0.000 0.278 44 C C 1.725 176.503 174.990 -0.353 0.000 1.447 44 C CA 0.570 59.510 59.018 -0.130 0.000 1.773 44 C CB -1.977 25.712 27.740 -0.085 0.000 1.793 44 C HN 0.532 nan 8.230 nan 0.000 0.544 45 F N -0.582 119.397 119.950 0.049 0.000 2.654 45 F HA 0.337 4.793 4.527 -0.118 0.000 0.303 45 F C 1.722 177.524 175.800 0.004 0.000 1.099 45 F CA -0.164 57.874 58.000 0.063 0.000 1.270 45 F CB -0.537 38.534 39.000 0.119 0.000 1.024 45 F HN 0.097 nan 8.300 nan 0.000 0.548 46 I N 0.113 120.707 120.570 0.041 0.000 2.194 46 I HA -0.220 3.879 4.170 -0.119 0.000 0.246 46 I C 1.470 177.587 176.117 0.000 0.000 1.093 46 I CA 1.371 62.659 61.300 -0.019 0.000 1.355 46 I CB -0.344 37.570 38.000 -0.144 0.000 1.046 46 I HN 0.147 nan 8.210 nan 0.000 0.413 47 T N -0.824 113.717 114.554 -0.023 0.000 2.907 47 T HA 0.346 4.625 4.350 -0.119 0.000 0.284 47 T C -2.518 172.220 174.700 0.064 0.000 1.004 47 T CA -2.260 59.841 62.100 0.002 0.000 1.063 47 T CB 1.364 70.211 68.868 -0.036 0.000 0.992 47 T HN -0.121 nan 8.240 nan 0.000 0.483 48 P HA 0.262 nan 4.420 nan 0.000 0.265 48 P C -0.845 176.526 177.300 0.118 0.000 1.222 48 P CA -0.058 63.113 63.100 0.118 0.000 0.767 48 P CB 0.245 31.991 31.700 0.076 0.000 0.801 49 S N 1.397 117.224 115.700 0.213 0.000 2.546 49 S HA 0.374 4.773 4.470 -0.119 0.000 0.272 49 S C -0.115 174.686 174.600 0.335 0.000 1.140 49 S CA -0.676 57.622 58.200 0.164 0.000 0.920 49 S CB 1.283 64.476 63.200 -0.012 0.000 1.083 49 S HN 0.538 nan 8.310 nan 0.000 0.476 50 S N 1.785 117.630 115.700 0.242 0.000 2.580 50 S HA 0.172 4.570 4.470 -0.119 0.000 0.266 50 S C 0.960 175.800 174.600 0.400 0.000 1.354 50 S CA -0.295 58.108 58.200 0.337 0.000 1.008 50 S CB -0.051 63.268 63.200 0.199 0.000 0.898 50 S HN 0.790 nan 8.310 nan 0.000 0.555 51 Y N 2.054 122.539 120.300 0.307 0.000 2.114 51 Y HA -0.238 4.240 4.550 -0.120 0.000 0.282 51 Y C 2.767 178.709 175.900 0.071 0.000 1.165 51 Y CA 2.733 60.918 58.100 0.141 0.000 1.148 51 Y CB -1.191 37.138 38.460 -0.219 0.000 0.972 51 Y HN 0.920 nan 8.280 nan 0.000 0.504 52 T N -1.573 113.066 114.554 0.142 0.000 2.812 52 T HA -0.084 4.195 4.350 -0.119 0.000 0.264 52 T C 2.108 176.718 174.700 -0.150 0.000 1.042 52 T CA 1.095 63.178 62.100 -0.027 0.000 1.140 52 T CB -1.108 67.804 68.868 0.073 0.000 0.870 52 T HN 0.392 nan 8.240 nan 0.000 0.445 53 A N 2.089 124.861 122.820 -0.080 0.000 1.908 53 A HA 0.247 4.495 4.320 -0.119 0.000 0.218 53 A C 2.812 180.267 177.584 -0.215 0.000 1.181 53 A CA 2.042 54.010 52.037 -0.114 0.000 0.627 53 A CB -1.421 17.548 19.000 -0.052 0.000 0.818 53 A HN 0.736 nan 8.150 nan 0.000 0.445 54 A N -0.450 122.202 122.820 -0.280 0.000 1.873 54 A HA -0.017 4.232 4.320 -0.119 0.000 0.215 54 A C 2.106 179.373 177.584 -0.528 0.000 1.186 54 A CA 1.700 53.476 52.037 -0.436 0.000 0.616 54 A CB -0.686 17.799 19.000 -0.859 0.000 0.823 54 A HN 0.827 nan 8.150 nan 0.000 0.442 55 L N 0.244 120.964 121.223 -0.838 0.000 2.081 55 L HA -0.174 4.095 4.340 -0.119 0.000 0.212 55 L C 1.924 178.366 176.870 -0.714 0.000 1.080 55 L CA 2.547 56.542 54.840 -1.408 0.000 0.754 55 L CB -0.825 40.455 42.059 -1.299 0.000 0.893 55 L HN 0.524 nan 8.230 nan 0.000 0.433 56 E N -1.216 118.725 120.200 -0.432 0.000 2.268 56 E HA -0.157 4.121 4.350 -0.119 0.000 0.195 56 E C 1.708 178.180 176.600 -0.213 0.000 0.995 56 E CA 1.367 57.609 56.400 -0.265 0.000 0.836 56 E CB -0.028 29.563 29.700 -0.180 0.000 0.763 56 E HN 0.763 nan 8.360 nan 0.000 0.491 57 T N -2.680 111.738 114.554 -0.227 0.000 3.069 57 T HA 0.399 4.677 4.350 -0.119 0.000 0.252 57 T C 0.578 175.211 174.700 -0.111 0.000 1.053 57 T CA -0.055 61.962 62.100 -0.138 0.000 0.964 57 T CB 0.499 69.305 68.868 -0.103 0.000 1.005 57 T HN 0.066 nan 8.240 nan 0.000 0.532 58 A N 1.654 124.352 122.820 -0.204 0.000 2.340 58 A HA 0.601 4.849 4.320 -0.119 0.000 0.268 58 A C 0.647 178.170 177.584 -0.101 0.000 1.100 58 A CA -0.641 51.322 52.037 -0.123 0.000 0.803 58 A CB 0.126 18.994 19.000 -0.220 0.000 1.043 58 A HN 0.316 nan 8.150 nan 0.000 0.488 59 N N 0.463 119.140 118.700 -0.039 0.000 2.321 59 N HA 0.236 4.905 4.740 -0.119 0.000 0.242 59 N C -0.395 175.102 175.510 -0.021 0.000 1.141 59 N CA -0.120 52.906 53.050 -0.040 0.000 0.864 59 N CB -0.309 38.157 38.487 -0.035 0.000 1.100 59 N HN 0.674 nan 8.380 nan 0.000 0.510 60 I N -3.405 117.162 120.570 -0.005 0.000 2.846 60 I HA 0.752 4.850 4.170 -0.119 0.000 0.307 60 I C -2.381 173.750 176.117 0.025 0.000 1.053 60 I CA -2.517 58.800 61.300 0.028 0.000 1.050 60 I CB 1.405 39.451 38.000 0.077 0.000 1.239 60 I HN -0.208 nan 8.210 nan 0.000 0.439 61 P HA 0.097 nan 4.420 nan 0.000 0.270 61 P C 0.300 177.645 177.300 0.074 0.000 1.223 61 P CA -0.130 62.990 63.100 0.033 0.000 0.785 61 P CB 0.723 32.444 31.700 0.036 0.000 0.923 62 E N 1.482 121.719 120.200 0.061 0.000 2.106 62 E HA -0.217 4.062 4.350 -0.119 0.000 0.192 62 E C 2.031 178.750 176.600 0.197 0.000 0.984 62 E CA 1.689 58.159 56.400 0.118 0.000 0.806 62 E CB -0.242 29.504 29.700 0.077 0.000 0.750 62 E HN 0.373 nan 8.360 nan 0.000 0.458 63 K N 0.987 121.467 120.400 0.134 0.000 2.063 63 K HA -0.219 4.030 4.320 -0.119 0.000 0.208 63 K C 1.577 178.260 176.600 0.139 0.000 1.048 63 K CA 2.102 58.464 56.287 0.125 0.000 0.928 63 K CB -1.108 31.439 32.500 0.078 0.000 0.713 63 K HN 0.342 nan 8.250 nan 0.000 0.442 64 D N -0.901 119.577 120.400 0.131 0.000 2.123 64 D HA -0.010 4.558 4.640 -0.119 0.000 0.200 64 D C 1.706 178.105 176.300 0.164 0.000 0.976 64 D CA 1.076 55.147 54.000 0.117 0.000 0.831 64 D CB -0.269 40.584 40.800 0.088 0.000 0.974 64 D HN 0.415 nan 8.370 nan 0.000 0.469 65 F N 1.362 121.355 119.950 0.072 0.000 2.065 65 F HA -0.288 4.168 4.527 -0.118 0.000 0.298 65 F C 2.490 178.414 175.800 0.207 0.000 1.112 65 F CA 1.550 59.606 58.000 0.094 0.000 1.212 65 F CB -0.472 38.531 39.000 0.006 0.000 0.975 65 F HN -0.107 nan 8.300 nan 0.000 0.476 66 S N 0.242 116.171 115.700 0.381 0.000 2.370 66 S HA -0.226 4.172 4.470 -0.119 0.000 0.226 66 S C 1.922 176.664 174.600 0.236 0.000 1.033 66 S CA 1.783 60.212 58.200 0.381 0.000 1.011 66 S CB -0.521 62.876 63.200 0.330 0.000 0.852 66 S HN 0.521 nan 8.310 nan 0.000 0.457 67 N N 0.735 119.527 118.700 0.154 0.000 2.188 67 N HA -0.028 4.641 4.740 -0.119 0.000 0.184 67 N C 1.880 177.447 175.510 0.096 0.000 1.018 67 N CA 1.354 54.468 53.050 0.106 0.000 0.858 67 N CB -0.961 37.567 38.487 0.068 0.000 0.989 67 N HN 0.458 nan 8.380 nan 0.000 0.426 68 C N 0.299 119.634 119.300 0.057 0.000 2.450 68 C HA 0.014 4.402 4.460 -0.119 0.000 0.279 68 C C 2.497 177.522 174.990 0.057 0.000 1.335 68 C CA -0.314 58.729 59.018 0.041 0.000 1.749 68 C CB -1.427 26.298 27.740 -0.024 0.000 1.963 68 C HN 0.371 nan 8.230 nan 0.000 0.501 69 F N 2.118 121.952 119.950 -0.193 0.000 2.102 69 F HA -0.126 4.331 4.527 -0.117 0.000 0.298 69 F C 2.622 178.317 175.800 -0.175 0.000 1.105 69 F CA 1.583 59.433 58.000 -0.249 0.000 1.239 69 F CB -0.395 38.481 39.000 -0.207 0.000 0.991 69 F HN 0.058 nan 8.300 nan 0.000 0.474 70 R N -0.693 119.808 120.500 0.001 0.000 2.081 70 R HA -0.188 4.080 4.340 -0.119 0.000 0.235 70 R C 2.280 178.466 176.300 -0.189 0.000 1.131 70 R CA 1.766 57.791 56.100 -0.126 0.000 0.960 70 R CB -1.030 29.291 30.300 0.035 0.000 0.856 70 R HN 0.433 nan 8.270 nan 0.000 0.436 71 F N 1.755 121.587 119.950 -0.196 0.000 2.091 71 F HA -0.220 4.236 4.527 -0.118 0.000 0.299 71 F C 1.881 177.524 175.800 -0.261 0.000 1.103 71 F CA 1.556 59.445 58.000 -0.185 0.000 1.228 71 F CB -0.278 38.673 39.000 -0.081 0.000 0.984 71 F HN -0.103 nan 8.300 nan 0.000 0.477 72 L N 0.161 121.217 121.223 -0.278 0.000 2.093 72 L HA -0.206 4.062 4.340 -0.119 0.000 0.208 72 L C 2.621 179.150 176.870 -0.568 0.000 1.085 72 L CA 1.673 56.299 54.840 -0.357 0.000 0.755 72 L CB -0.754 41.184 42.059 -0.201 0.000 0.904 72 L HN 0.131 nan 8.230 nan 0.000 0.435 73 K N 0.583 120.561 120.400 -0.703 0.000 2.057 73 K HA -0.204 4.045 4.320 -0.119 0.000 0.206 73 K C 2.062 178.302 176.600 -0.601 0.000 1.050 73 K CA 1.668 57.556 56.287 -0.664 0.000 0.935 73 K CB 0.070 32.042 32.500 -0.878 0.000 0.715 73 K HN 0.493 nan 8.250 nan 0.000 0.439 74 E N -0.266 119.544 120.200 -0.649 0.000 2.152 74 E HA -0.137 4.142 4.350 -0.119 0.000 0.192 74 E C 1.101 177.022 176.600 -1.131 0.000 0.983 74 E CA 0.913 56.887 56.400 -0.710 0.000 0.818 74 E CB -0.138 29.275 29.700 -0.478 0.000 0.758 74 E HN 0.208 nan 8.360 nan 0.000 0.467 75 N N 0.387 118.387 118.700 -1.166 0.000 2.398 75 N HA 0.001 4.670 4.740 -0.119 0.000 0.188 75 N C -0.559 174.266 175.510 -1.141 0.000 1.122 75 N CA 0.359 52.587 53.050 -1.370 0.000 0.866 75 N CB 0.017 37.334 38.487 -1.950 0.000 0.970 75 N HN 0.137 nan 8.380 nan 0.000 0.462 76 F N -1.244 118.432 119.950 -0.456 0.000 3.093 76 F HA -0.244 4.211 4.527 -0.120 0.000 0.287 76 F C 0.666 176.502 175.800 0.061 0.000 0.882 76 F CA -0.119 57.784 58.000 -0.163 0.000 1.063 76 F CB -2.821 36.136 39.000 -0.071 0.000 1.097 76 F HN 0.020 nan 8.300 nan 0.000 0.604 77 F N 0.260 120.196 119.950 -0.023 0.000 2.335 77 F HA 0.221 4.675 4.527 -0.122 0.000 0.296 77 F C 1.689 177.426 175.800 -0.104 0.000 1.091 77 F CA 0.255 58.228 58.000 -0.046 0.000 1.399 77 F CB -0.192 38.728 39.000 -0.133 0.000 1.067 77 F HN 0.145 nan 8.300 nan 0.000 0.520 78 I N -0.141 120.438 120.570 0.015 0.000 2.530 78 I HA 0.614 4.713 4.170 -0.119 0.000 0.297 78 I C -0.540 175.616 176.117 0.064 0.000 1.011 78 I CA -1.130 60.137 61.300 -0.055 0.000 1.107 78 I CB 2.116 39.900 38.000 -0.360 0.000 1.285 78 I HN -0.035 nan 8.210 nan 0.000 0.436 79 I N 1.837 122.498 120.570 0.152 0.000 3.042 79 I HA 0.713 4.811 4.170 -0.119 0.000 0.310 79 I C -2.814 173.292 176.117 -0.019 0.000 1.117 79 I CA -2.885 58.500 61.300 0.141 0.000 1.003 79 I CB 1.847 39.968 38.000 0.202 0.000 1.228 79 I HN 0.259 nan 8.210 nan 0.000 0.443 80 P HA 0.036 nan 4.420 nan 0.000 0.262 80 P C 0.868 177.962 177.300 -0.344 0.000 1.182 80 P CA 0.422 63.129 63.100 -0.655 0.000 0.761 80 P CB 0.797 31.817 31.700 -1.134 0.000 0.795 81 G N 2.729 111.395 108.800 -0.223 0.000 2.442 81 G HA2 -0.330 3.558 3.960 -0.119 0.000 0.219 81 G HA3 -0.330 3.558 3.960 -0.119 0.000 0.219 81 G C 1.560 176.453 174.900 -0.012 0.000 1.141 81 G CA 1.024 46.092 45.100 -0.054 0.000 0.763 81 G HN 0.573 nan 8.290 nan 0.000 0.554 82 E N 0.218 120.394 120.200 -0.040 0.000 2.268 82 E HA -0.086 4.193 4.350 -0.119 0.000 0.195 82 E C 1.973 178.690 176.600 0.194 0.000 0.995 82 E CA 0.793 57.229 56.400 0.059 0.000 0.836 82 E CB -0.695 29.035 29.700 0.050 0.000 0.763 82 E HN 0.555 nan 8.360 nan 0.000 0.491 83 Y N 0.168 120.453 120.300 -0.026 0.000 2.639 83 Y HA 0.091 4.570 4.550 -0.118 0.000 0.297 83 Y C 1.797 177.699 175.900 0.004 0.000 1.151 83 Y CA 0.748 58.829 58.100 -0.032 0.000 1.335 83 Y CB -0.331 38.113 38.460 -0.026 0.000 0.994 83 Y HN 0.268 nan 8.280 nan 0.000 0.548 84 N N -0.073 118.739 118.700 0.186 0.000 2.214 84 N HA -0.006 4.662 4.740 -0.119 0.000 0.214 84 N C -0.145 175.445 175.510 0.133 0.000 1.132 84 N CA 0.101 53.244 53.050 0.156 0.000 0.856 84 N CB -0.170 38.398 38.487 0.135 0.000 1.020 84 N HN -0.083 nan 8.380 nan 0.000 0.509 85 N N 0.494 119.263 118.700 0.116 0.000 2.878 85 N HA 0.120 4.788 4.740 -0.119 0.000 0.282 85 N C 0.062 175.645 175.510 0.122 0.000 1.284 85 N CA 0.099 53.209 53.050 0.100 0.000 1.053 85 N CB -0.204 38.329 38.487 0.077 0.000 1.382 85 N HN 0.345 nan 8.380 nan 0.000 0.529 86 S N -0.874 114.932 115.700 0.177 0.000 2.647 86 S HA 0.766 5.164 4.470 -0.119 0.000 0.284 86 S C 0.703 175.402 174.600 0.165 0.000 1.134 86 S CA -0.289 58.061 58.200 0.250 0.000 1.027 86 S CB 0.085 63.569 63.200 0.474 0.000 1.180 86 S HN 0.282 nan 8.310 nan 0.000 0.521 87 T N -0.610 114.032 114.554 0.145 0.000 2.823 87 T HA 0.627 4.906 4.350 -0.119 0.000 0.279 87 T C 0.918 175.649 174.700 0.051 0.000 0.998 87 T CA 0.360 62.507 62.100 0.078 0.000 0.994 87 T CB 0.164 69.062 68.868 0.050 0.000 0.960 87 T HN 0.881 nan 8.240 nan 0.000 0.448 88 E N 1.273 121.497 120.200 0.039 0.000 2.331 88 E HA -0.076 4.203 4.350 -0.119 0.000 0.199 88 E C 1.766 178.350 176.600 -0.027 0.000 1.008 88 E CA 1.861 58.268 56.400 0.013 0.000 0.843 88 E CB -1.331 28.380 29.700 0.019 0.000 0.761 88 E HN 0.972 nan 8.360 nan 0.000 0.507 89 N N 0.510 119.194 118.700 -0.026 0.000 2.236 89 N HA 0.017 4.686 4.740 -0.119 0.000 0.196 89 N C 0.819 176.280 175.510 -0.082 0.000 1.114 89 N CA 0.189 53.209 53.050 -0.049 0.000 0.859 89 N CB -0.166 38.303 38.487 -0.030 0.000 0.982 89 N HN 0.457 nan 8.380 nan 0.000 0.493 90 N N 1.302 119.948 118.700 -0.090 0.000 2.458 90 N HA -0.059 4.610 4.740 -0.119 0.000 0.258 90 N C 1.378 176.734 175.510 -0.257 0.000 1.219 90 N CA -0.143 52.825 53.050 -0.137 0.000 0.902 90 N CB 0.682 39.112 38.487 -0.096 0.000 1.076 90 N HN 0.619 nan 8.380 nan 0.000 0.455 91 R N 3.103 123.395 120.500 -0.346 0.000 2.159 91 R HA -0.160 4.109 4.340 -0.119 0.000 0.237 91 R C 0.342 176.329 176.300 -0.522 0.000 1.131 91 R CA 1.619 57.435 56.100 -0.474 0.000 0.982 91 R CB -0.314 29.620 30.300 -0.610 0.000 0.868 91 R HN 0.594 nan 8.270 nan 0.000 0.453 92 Y N 1.339 121.464 120.300 -0.291 0.000 2.458 92 Y HA 0.206 4.683 4.550 -0.122 0.000 0.256 92 Y C 2.237 177.664 175.900 -0.788 0.000 1.159 92 Y CA 0.002 57.875 58.100 -0.378 0.000 1.261 92 Y CB 0.484 38.820 38.460 -0.207 0.000 1.119 92 Y HN 0.213 nan 8.280 nan 0.000 0.524 93 S N -0.176 115.098 115.700 -0.711 0.000 2.400 93 S HA -0.196 4.202 4.470 -0.119 0.000 0.232 93 S C 2.054 176.465 174.600 -0.314 0.000 1.025 93 S CA 0.664 58.407 58.200 -0.762 0.000 0.993 93 S CB -0.114 62.878 63.200 -0.347 0.000 0.808 93 S HN 0.302 nan 8.310 nan 0.000 0.478 94 R N 2.327 122.709 120.500 -0.197 0.000 2.097 94 R HA -0.012 4.257 4.340 -0.119 0.000 0.236 94 R C 1.877 178.137 176.300 -0.068 0.000 1.135 94 R CA 1.527 57.575 56.100 -0.086 0.000 0.934 94 R CB -1.496 28.763 30.300 -0.068 0.000 0.846 94 R HN 0.467 nan 8.270 nan 0.000 0.431 95 N N 0.521 119.157 118.700 -0.106 0.000 2.417 95 N HA -0.141 4.528 4.740 -0.119 0.000 0.187 95 N C 1.541 176.896 175.510 -0.258 0.000 1.027 95 N CA 0.867 53.797 53.050 -0.200 0.000 0.891 95 N CB -0.291 38.082 38.487 -0.189 0.000 0.956 95 N HN 0.119 nan 8.380 nan 0.000 0.442 96 F N 1.035 120.860 119.950 -0.209 0.000 2.186 96 F HA 0.046 4.500 4.527 -0.122 0.000 0.299 96 F C 2.185 177.935 175.800 -0.084 0.000 1.090 96 F CA 0.245 58.187 58.000 -0.097 0.000 1.307 96 F CB -0.857 38.175 39.000 0.053 0.000 1.019 96 F HN -0.000 nan 8.300 nan 0.000 0.489 97 L N -0.984 120.337 121.223 0.164 0.000 2.083 97 L HA -0.254 4.014 4.340 -0.119 0.000 0.209 97 L C 2.488 179.276 176.870 -0.136 0.000 1.083 97 L CA 1.682 56.598 54.840 0.125 0.000 0.752 97 L CB -1.082 41.124 42.059 0.246 0.000 0.899 97 L HN 0.188 nan 8.230 nan 0.000 0.433 98 H N 0.112 119.047 119.070 -0.225 0.000 2.265 98 H HA -0.256 4.234 4.556 -0.110 0.000 0.295 98 H C 2.187 177.405 175.328 -0.182 0.000 1.084 98 H CA 2.354 58.257 56.048 -0.242 0.000 1.261 98 H CB -0.327 29.262 29.762 -0.290 0.000 1.360 98 H HN 0.180 nan 8.280 nan 0.000 0.487 99 Y N 0.852 120.974 120.300 -0.296 0.000 2.128 99 Y HA -0.236 4.241 4.550 -0.122 0.000 0.284 99 Y C 2.875 178.570 175.900 -0.340 0.000 1.154 99 Y CA 1.482 59.276 58.100 -0.511 0.000 1.149 99 Y CB -1.137 37.011 38.460 -0.521 0.000 0.976 99 Y HN 0.399 nan 8.280 nan 0.000 0.505 100 Q N -0.165 119.582 119.800 -0.089 0.000 2.135 100 Q HA -0.189 4.080 4.340 -0.119 0.000 0.204 100 Q C 2.390 178.311 176.000 -0.132 0.000 0.981 100 Q CA 2.135 57.929 55.803 -0.015 0.000 0.856 100 Q CB -0.387 28.484 28.738 0.222 0.000 0.902 100 Q HN 0.611 nan 8.270 nan 0.000 0.425 101 S N -0.839 114.564 115.700 -0.496 0.000 2.474 101 S HA -0.118 4.281 4.470 -0.119 0.000 0.235 101 S C 1.197 175.535 174.600 -0.437 0.000 0.997 101 S CA 0.608 58.434 58.200 -0.623 0.000 0.949 101 S CB -0.193 62.405 63.200 -1.003 0.000 0.766 101 S HN 0.393 nan 8.310 nan 0.000 0.517 102 Y N 1.610 121.763 120.300 -0.245 0.000 2.468 102 Y HA 0.409 4.887 4.550 -0.121 0.000 0.268 102 Y C 1.789 177.218 175.900 -0.786 0.000 1.177 102 Y CA -0.088 57.873 58.100 -0.230 0.000 1.265 102 Y CB 0.118 38.568 38.460 -0.015 0.000 1.103 102 Y HN 0.414 nan 8.280 nan 0.000 0.522 103 G N 0.263 108.473 108.800 -0.983 0.000 2.143 103 G HA2 -0.180 3.709 3.960 -0.119 0.000 0.248 103 G HA3 -0.180 3.709 3.960 -0.119 0.000 0.248 103 G C 0.130 174.732 174.900 -0.497 0.000 0.991 103 G CA 0.064 44.315 45.100 -1.416 0.000 0.689 103 G HN 0.593 nan 8.290 nan 0.000 0.522 104 A N -0.528 122.092 122.820 -0.334 0.000 2.306 104 A HA 0.744 4.992 4.320 -0.119 0.000 0.330 104 A C 0.251 177.470 177.584 -0.609 0.000 1.146 104 A CA -0.329 51.495 52.037 -0.355 0.000 0.827 104 A CB 0.845 19.675 19.000 -0.282 0.000 1.178 104 A HN 0.518 nan 8.150 nan 0.000 0.490 105 N N 1.446 119.592 118.700 -0.923 0.000 2.411 105 N HA 0.240 4.909 4.740 -0.119 0.000 0.259 105 N C -1.974 173.143 175.510 -0.655 0.000 1.103 105 N CA -2.018 50.343 53.050 -1.149 0.000 0.954 105 N CB 1.151 38.985 38.487 -1.089 0.000 1.085 105 N HN 0.154 nan 8.380 nan 0.000 0.485 106 P HA -0.143 nan 4.420 nan 0.000 0.215 106 P C 1.525 178.365 177.300 -0.767 0.000 1.153 106 P CA 0.674 63.362 63.100 -0.686 0.000 0.853 106 P CB 0.369 31.420 31.700 -1.082 0.000 0.788 107 V N -0.389 119.155 119.914 -0.618 0.000 2.324 107 V HA -0.255 3.794 4.120 -0.119 0.000 0.250 107 V C 2.455 178.381 176.094 -0.280 0.000 1.060 107 V CA 1.768 63.857 62.300 -0.353 0.000 1.042 107 V CB -1.168 30.536 31.823 -0.197 0.000 0.650 107 V HN 0.084 nan 8.190 nan 0.000 0.450 108 L N -1.040 119.990 121.223 -0.321 0.000 2.109 108 L HA -0.093 4.175 4.340 -0.119 0.000 0.207 108 L C 2.433 179.125 176.870 -0.297 0.000 1.086 108 L CA 0.845 55.525 54.840 -0.267 0.000 0.760 108 L CB -0.632 41.272 42.059 -0.259 0.000 0.910 108 L HN 0.200 nan 8.230 nan 0.000 0.437 109 V N -0.243 119.416 119.914 -0.426 0.000 2.295 109 V HA -0.308 3.741 4.120 -0.119 0.000 0.246 109 V C 2.483 178.336 176.094 -0.402 0.000 1.049 109 V CA 1.855 63.842 62.300 -0.522 0.000 1.024 109 V CB -0.477 30.720 31.823 -1.043 0.000 0.648 109 V HN 0.415 nan 8.190 nan 0.000 0.447 110 Q N 0.845 120.448 119.800 -0.329 0.000 2.124 110 Q HA -0.148 4.120 4.340 -0.119 0.000 0.202 110 Q C 1.915 177.829 176.000 -0.142 0.000 0.977 110 Q CA 2.344 58.047 55.803 -0.167 0.000 0.850 110 Q CB -0.787 27.965 28.738 0.025 0.000 0.901 110 Q HN 0.791 nan 8.270 nan 0.000 0.429 111 D N 0.085 120.404 120.400 -0.135 0.000 2.117 111 D HA -0.171 4.398 4.640 -0.119 0.000 0.198 111 D C 1.717 177.957 176.300 -0.100 0.000 0.982 111 D CA 1.541 55.484 54.000 -0.096 0.000 0.828 111 D CB -0.424 40.322 40.800 -0.089 0.000 0.967 111 D HN 0.373 nan 8.370 nan 0.000 0.464 112 K N -0.173 120.148 120.400 -0.132 0.000 2.044 112 K HA -0.090 4.159 4.320 -0.119 0.000 0.210 112 K C 2.474 179.013 176.600 -0.101 0.000 1.049 112 K CA 1.233 57.446 56.287 -0.123 0.000 0.927 112 K CB -0.390 32.018 32.500 -0.154 0.000 0.713 112 K HN 0.398 nan 8.250 nan 0.000 0.443 113 L N 1.130 122.284 121.223 -0.115 0.000 2.012 113 L HA -0.202 4.066 4.340 -0.119 0.000 0.210 113 L C 2.678 179.509 176.870 -0.065 0.000 1.073 113 L CA 1.411 56.199 54.840 -0.086 0.000 0.748 113 L CB -0.521 41.470 42.059 -0.113 0.000 0.891 113 L HN 0.208 nan 8.230 nan 0.000 0.431 114 K N 0.132 120.487 120.400 -0.076 0.000 2.209 114 K HA -0.135 4.114 4.320 -0.119 0.000 0.204 114 K C 1.463 178.054 176.600 -0.014 0.000 1.048 114 K CA 1.115 57.379 56.287 -0.038 0.000 0.940 114 K CB 0.050 32.536 32.500 -0.024 0.000 0.729 114 K HN 0.369 nan 8.250 nan 0.000 0.451 115 N N 0.164 118.849 118.700 -0.025 0.000 2.280 115 N HA 0.055 4.724 4.740 -0.119 0.000 0.192 115 N C -0.394 175.113 175.510 -0.005 0.000 1.109 115 N CA 0.081 53.122 53.050 -0.014 0.000 0.855 115 N CB 0.841 39.312 38.487 -0.027 0.000 0.974 115 N HN 0.142 nan 8.380 nan 0.000 0.482 116 A N 0.996 123.815 122.820 -0.001 0.000 2.279 116 A HA 0.471 4.719 4.320 -0.119 0.000 0.303 116 A C 0.063 177.674 177.584 0.045 0.000 1.108 116 A CA -0.369 51.679 52.037 0.019 0.000 0.830 116 A CB 1.094 20.105 19.000 0.018 0.000 1.106 116 A HN 0.094 nan 8.150 nan 0.000 0.493 117 K N 1.066 121.508 120.400 0.070 0.000 2.463 117 K HA 0.601 4.850 4.320 -0.119 0.000 0.255 117 K C -1.891 174.783 176.600 0.124 0.000 0.942 117 K CA -0.371 55.968 56.287 0.087 0.000 0.814 117 K CB 1.674 34.227 32.500 0.089 0.000 1.122 117 K HN 0.430 nan 8.250 nan 0.000 0.425 118 V N 4.334 124.316 119.914 0.113 0.000 2.487 118 V HA 0.348 4.396 4.120 -0.119 0.000 0.298 118 V C -0.530 175.626 176.094 0.104 0.000 1.028 118 V CA -1.020 61.362 62.300 0.137 0.000 0.860 118 V CB 1.740 33.635 31.823 0.120 0.000 0.991 118 V HN 0.526 nan 8.190 nan 0.000 0.427 119 V N 5.808 125.795 119.914 0.123 0.000 2.432 119 V HA 0.399 4.447 4.120 -0.119 0.000 0.275 119 V C 0.021 176.099 176.094 -0.027 0.000 1.043 119 V CA -0.396 61.889 62.300 -0.025 0.000 0.925 119 V CB 1.516 33.181 31.823 -0.264 0.000 0.985 119 V HN 0.591 nan 8.190 nan 0.000 0.466 120 I N 6.374 126.914 120.570 -0.049 0.000 2.307 120 I HA 0.256 4.354 4.170 -0.119 0.000 0.287 120 I C -0.295 175.769 176.117 -0.089 0.000 1.054 120 I CA -0.413 60.869 61.300 -0.030 0.000 1.218 120 I CB 1.122 39.123 38.000 0.001 0.000 1.398 120 I HN 0.397 nan 8.210 nan 0.000 0.475 121 L N 6.806 127.962 121.223 -0.112 0.000 2.288 121 L HA 0.694 4.962 4.340 -0.119 0.000 0.283 121 L C 0.308 177.132 176.870 -0.077 0.000 1.072 121 L CA 0.272 55.016 54.840 -0.159 0.000 0.862 121 L CB 0.411 42.315 42.059 -0.258 0.000 1.245 121 L HN 0.798 nan 8.230 nan 0.000 0.432 122 G N 3.160 111.929 108.800 -0.051 0.000 3.438 122 G HA2 -0.133 3.756 3.960 -0.119 0.000 0.684 122 G HA3 -0.133 3.756 3.960 -0.119 0.000 0.684 122 G C -0.166 174.746 174.900 0.020 0.000 1.192 122 G CA -0.447 44.648 45.100 -0.007 0.000 1.013 122 G HN 0.603 nan 8.290 nan 0.000 0.530 123 C N 3.317 122.647 119.300 0.049 0.000 2.863 123 C HA 0.618 5.007 4.460 -0.119 0.000 0.284 123 C C 1.982 177.045 174.990 0.122 0.000 1.426 123 C CA 0.242 59.310 59.018 0.083 0.000 1.782 123 C CB -0.733 27.071 27.740 0.107 0.000 2.554 123 C HN 1.191 nan 8.230 nan 0.000 0.566 124 G N 0.782 109.643 108.800 0.102 0.000 2.529 124 G HA2 0.379 4.267 3.960 -0.119 0.000 0.234 124 G HA3 0.379 4.267 3.960 -0.119 0.000 0.234 124 G C 1.369 176.306 174.900 0.062 0.000 1.527 124 G CA 0.617 45.785 45.100 0.113 0.000 1.062 124 G HN 0.385 nan 8.290 nan 0.000 0.558 125 G N -0.462 108.395 108.800 0.094 0.000 2.446 125 G HA2 -0.185 3.704 3.960 -0.119 0.000 0.217 125 G HA3 -0.185 3.704 3.960 -0.119 0.000 0.217 125 G C 1.625 176.606 174.900 0.135 0.000 1.168 125 G CA 1.109 46.266 45.100 0.096 0.000 0.771 125 G HN 0.333 nan 8.290 nan 0.000 0.551 126 I N 1.587 122.243 120.570 0.143 0.000 2.193 126 I HA -0.051 4.047 4.170 -0.119 0.000 0.240 126 I C 3.140 179.314 176.117 0.096 0.000 1.084 126 I CA 1.377 62.752 61.300 0.125 0.000 1.365 126 I CB -1.622 36.449 38.000 0.119 0.000 1.064 126 I HN 0.249 nan 8.210 nan 0.000 0.410 127 G N 1.447 110.286 108.800 0.066 0.000 2.469 127 G HA2 -0.307 3.582 3.960 -0.119 0.000 0.219 127 G HA3 -0.307 3.582 3.960 -0.119 0.000 0.219 127 G C 1.522 176.426 174.900 0.007 0.000 1.150 127 G CA 0.851 45.975 45.100 0.039 0.000 0.763 127 G HN 0.404 nan 8.290 nan 0.000 0.561 128 N N -0.193 118.480 118.700 -0.045 0.000 2.018 128 N HA -0.154 4.514 4.740 -0.119 0.000 0.196 128 N C 1.939 177.359 175.510 -0.150 0.000 1.043 128 N CA 1.451 54.397 53.050 -0.174 0.000 0.856 128 N CB -0.374 37.911 38.487 -0.336 0.000 1.042 128 N HN 0.419 nan 8.380 nan 0.000 0.423 129 H N 0.307 119.326 119.070 -0.085 0.000 2.363 129 H HA -0.016 4.485 4.556 -0.090 0.000 0.301 129 H C 2.330 177.638 175.328 -0.034 0.000 1.074 129 H CA 0.872 56.883 56.048 -0.061 0.000 1.354 129 H CB -0.024 29.704 29.762 -0.056 0.000 1.397 129 H HN 0.024 nan 8.280 nan 0.000 0.516 130 V N 1.208 121.186 119.914 0.107 0.000 2.261 130 V HA -0.268 3.780 4.120 -0.119 0.000 0.246 130 V C 2.829 178.949 176.094 0.043 0.000 1.047 130 V CA 2.075 64.415 62.300 0.067 0.000 1.015 130 V CB -0.710 31.153 31.823 0.066 0.000 0.642 130 V HN 0.535 nan 8.190 nan 0.000 0.446 131 S N 0.895 116.611 115.700 0.026 0.000 2.399 131 S HA -0.168 4.230 4.470 -0.119 0.000 0.231 131 S C 1.954 176.558 174.600 0.007 0.000 1.022 131 S CA 1.824 60.035 58.200 0.019 0.000 0.983 131 S CB -0.727 62.480 63.200 0.011 0.000 0.803 131 S HN 0.522 nan 8.310 nan 0.000 0.480 132 V N 0.596 120.495 119.914 -0.024 0.000 2.379 132 V HA 0.028 4.076 4.120 -0.119 0.000 0.245 132 V C 2.446 178.542 176.094 0.003 0.000 1.044 132 V CA 1.226 63.509 62.300 -0.028 0.000 1.036 132 V CB -1.221 30.554 31.823 -0.081 0.000 0.664 132 V HN 0.471 nan 8.190 nan 0.000 0.453 133 I N 0.302 120.880 120.570 0.012 0.000 2.118 133 I HA -0.264 3.835 4.170 -0.119 0.000 0.241 133 I C 2.668 178.816 176.117 0.051 0.000 1.070 133 I CA 2.083 63.402 61.300 0.032 0.000 1.327 133 I CB -0.447 37.575 38.000 0.036 0.000 1.034 133 I HN 0.253 nan 8.210 nan 0.000 0.405 134 L N 0.388 121.642 121.223 0.052 0.000 2.017 134 L HA -0.231 4.038 4.340 -0.119 0.000 0.208 134 L C 2.910 179.820 176.870 0.066 0.000 1.073 134 L CA 1.456 56.334 54.840 0.063 0.000 0.745 134 L CB -0.848 41.249 42.059 0.063 0.000 0.894 134 L HN 0.280 nan 8.230 nan 0.000 0.432 135 A N 0.427 123.283 122.820 0.060 0.000 1.865 135 A HA -0.255 3.994 4.320 -0.119 0.000 0.217 135 A C 2.398 180.048 177.584 0.110 0.000 1.191 135 A CA 2.620 54.699 52.037 0.071 0.000 0.623 135 A CB -1.125 17.904 19.000 0.049 0.000 0.826 135 A HN 0.545 nan 8.150 nan 0.000 0.444 136 T N -3.544 111.068 114.554 0.098 0.000 3.035 136 T HA 0.007 4.286 4.350 -0.119 0.000 0.268 136 T C 1.691 176.532 174.700 0.235 0.000 1.109 136 T CA 1.493 63.672 62.100 0.133 0.000 1.119 136 T CB -0.240 68.665 68.868 0.063 0.000 0.900 136 T HN 0.222 nan 8.240 nan 0.000 0.503 137 S N 0.511 116.313 115.700 0.171 0.000 2.562 137 S HA 0.406 4.805 4.470 -0.119 0.000 0.221 137 S C 1.657 176.217 174.600 -0.067 0.000 0.975 137 S CA 0.436 58.722 58.200 0.144 0.000 0.918 137 S CB -0.259 63.007 63.200 0.110 0.000 0.772 137 S HN 1.001 nan 8.310 nan 0.000 0.531 138 G N 1.185 109.995 108.800 0.017 0.000 2.134 138 G HA2 -0.199 3.689 3.960 -0.119 0.000 0.209 138 G HA3 -0.199 3.689 3.960 -0.119 0.000 0.209 138 G C -0.085 174.764 174.900 -0.084 0.000 0.993 138 G CA -0.556 44.443 45.100 -0.167 0.000 0.669 138 G HN 0.363 nan 8.290 nan 0.000 0.519 139 I N 1.732 122.298 120.570 -0.007 0.000 2.668 139 I HA 0.356 4.454 4.170 -0.119 0.000 0.285 139 I C 1.943 178.078 176.117 0.030 0.000 1.168 139 I CA 1.436 62.745 61.300 0.014 0.000 1.424 139 I CB 1.056 39.082 38.000 0.043 0.000 1.377 139 I HN 0.146 nan 8.210 nan 0.000 0.560 140 G N 5.111 113.925 108.800 0.023 0.000 2.408 140 G HA2 -0.106 3.783 3.960 -0.119 0.000 0.217 140 G HA3 -0.106 3.783 3.960 -0.119 0.000 0.217 140 G C 0.531 175.456 174.900 0.041 0.000 1.150 140 G CA 0.266 45.386 45.100 0.033 0.000 0.776 140 G HN 0.604 nan 8.290 nan 0.000 0.542 141 E N -0.486 119.739 120.200 0.043 0.000 2.275 141 E HA 0.532 4.811 4.350 -0.119 0.000 0.270 141 E C -1.441 175.188 176.600 0.049 0.000 0.882 141 E CA -0.619 55.808 56.400 0.044 0.000 0.758 141 E CB 1.686 31.411 29.700 0.043 0.000 1.195 141 E HN 0.030 nan 8.360 nan 0.000 0.419 142 I N 5.144 125.740 120.570 0.042 0.000 2.418 142 I HA 0.350 4.448 4.170 -0.119 0.000 0.287 142 I C -0.874 175.258 176.117 0.025 0.000 1.008 142 I CA -0.946 60.378 61.300 0.039 0.000 1.104 142 I CB 1.441 39.465 38.000 0.039 0.000 1.264 142 I HN 0.438 nan 8.210 nan 0.000 0.438 143 I N 7.272 127.851 120.570 0.015 0.000 2.330 143 I HA 0.339 4.438 4.170 -0.119 0.000 0.289 143 I C -0.314 175.784 176.117 -0.032 0.000 1.001 143 I CA -0.104 61.191 61.300 -0.009 0.000 1.193 143 I CB 1.246 39.235 38.000 -0.018 0.000 1.345 143 I HN 0.305 nan 8.210 nan 0.000 0.461 144 L N 7.386 128.594 121.223 -0.025 0.000 2.282 144 L HA 0.584 4.853 4.340 -0.119 0.000 0.288 144 L C -0.550 176.291 176.870 -0.048 0.000 1.033 144 L CA -0.356 54.469 54.840 -0.025 0.000 0.807 144 L CB 0.905 42.967 42.059 0.006 0.000 1.209 144 L HN 0.446 nan 8.230 nan 0.000 0.423 145 I N 3.478 124.004 120.570 -0.073 0.000 2.411 145 I HA 0.457 4.556 4.170 -0.119 0.000 0.284 145 I C -0.868 175.211 176.117 -0.064 0.000 1.012 145 I CA -0.046 61.198 61.300 -0.093 0.000 1.119 145 I CB 1.494 39.390 38.000 -0.172 0.000 1.261 145 I HN 0.556 nan 8.210 nan 0.000 0.448 146 D N 3.962 124.339 120.400 -0.039 0.000 2.734 146 D HA 0.135 4.704 4.640 -0.119 0.000 0.224 146 D C -0.707 175.585 176.300 -0.014 0.000 1.222 146 D CA -0.312 53.679 54.000 -0.015 0.000 0.761 146 D CB 1.947 42.756 40.800 0.015 0.000 1.569 146 D HN 0.350 nan 8.370 nan 0.000 0.477 147 N N 1.024 119.719 118.700 -0.008 0.000 2.184 147 N HA 0.078 4.747 4.740 -0.119 0.000 0.206 147 N C -0.766 174.739 175.510 -0.009 0.000 1.151 147 N CA -0.032 53.012 53.050 -0.010 0.000 0.878 147 N CB 0.528 39.011 38.487 -0.008 0.000 1.014 147 N HN 0.312 nan 8.380 nan 0.000 0.512 148 D N 0.694 121.093 120.400 -0.002 0.000 2.344 148 D HA 0.128 4.697 4.640 -0.119 0.000 0.244 148 D C 0.034 176.317 176.300 -0.028 0.000 1.134 148 D CA 0.310 54.307 54.000 -0.005 0.000 0.930 148 D CB 0.909 41.718 40.800 0.016 0.000 1.175 148 D HN 0.109 nan 8.370 nan 0.000 0.437 149 Q N 0.088 119.863 119.800 -0.041 0.000 2.215 149 Q HA 0.496 4.765 4.340 -0.119 0.000 0.256 149 Q C -0.320 175.625 176.000 -0.092 0.000 0.972 149 Q CA -0.572 55.185 55.803 -0.077 0.000 0.889 149 Q CB 1.813 30.511 28.738 -0.067 0.000 1.281 149 Q HN 0.342 nan 8.270 nan 0.000 0.456 150 I N 1.986 122.454 120.570 -0.170 0.000 2.517 150 I HA 0.240 4.339 4.170 -0.119 0.000 0.285 150 I C 0.865 176.930 176.117 -0.087 0.000 1.106 150 I CA 0.125 61.313 61.300 -0.187 0.000 1.402 150 I CB 0.344 38.105 38.000 -0.398 0.000 1.399 150 I HN 0.683 nan 8.210 nan 0.000 0.535 151 E N 5.235 125.419 120.200 -0.027 0.000 2.446 151 E HA 0.207 4.486 4.350 -0.119 0.000 0.251 151 E C 0.737 177.344 176.600 0.012 0.000 1.087 151 E CA -0.351 56.044 56.400 -0.009 0.000 0.937 151 E CB 0.367 30.068 29.700 0.001 0.000 1.254 151 E HN 0.725 nan 8.360 nan 0.000 0.479 152 N N -0.944 117.763 118.700 0.011 0.000 2.300 152 N HA -0.146 4.522 4.740 -0.119 0.000 0.179 152 N C 1.658 177.187 175.510 0.032 0.000 1.016 152 N CA 2.375 55.437 53.050 0.020 0.000 0.876 152 N CB -0.812 37.681 38.487 0.009 0.000 0.979 152 N HN 0.597 nan 8.380 nan 0.000 0.432 153 T N -2.330 112.241 114.554 0.028 0.000 3.098 153 T HA 0.055 4.334 4.350 -0.119 0.000 0.266 153 T C 1.214 175.942 174.700 0.047 0.000 1.145 153 T CA 0.512 62.629 62.100 0.029 0.000 1.092 153 T CB -0.281 68.597 68.868 0.017 0.000 0.908 153 T HN 0.018 nan 8.240 nan 0.000 0.526 154 N N 1.448 120.193 118.700 0.076 0.000 2.396 154 N HA 0.128 4.797 4.740 -0.119 0.000 0.180 154 N C 1.547 177.122 175.510 0.107 0.000 1.028 154 N CA 0.548 53.669 53.050 0.119 0.000 0.893 154 N CB -0.444 38.172 38.487 0.215 0.000 0.967 154 N HN 0.447 nan 8.380 nan 0.000 0.440 155 L N 0.600 121.878 121.223 0.091 0.000 2.465 155 L HA -0.053 4.216 4.340 -0.119 0.000 0.224 155 L C 2.201 179.092 176.870 0.035 0.000 1.145 155 L CA 0.963 55.849 54.840 0.078 0.000 0.834 155 L CB -0.788 41.313 42.059 0.070 0.000 0.944 155 L HN 0.282 nan 8.230 nan 0.000 0.451 156 T N -2.452 112.117 114.554 0.024 0.000 2.857 156 T HA -0.141 4.138 4.350 -0.119 0.000 0.266 156 T C 1.955 176.644 174.700 -0.017 0.000 1.048 156 T CA 0.955 63.056 62.100 0.002 0.000 1.139 156 T CB 0.032 68.903 68.868 0.004 0.000 0.874 156 T HN 0.234 nan 8.240 nan 0.000 0.455 157 R N 0.552 121.045 120.500 -0.011 0.000 2.287 157 R HA 0.347 4.616 4.340 -0.119 0.000 0.197 157 R C 1.072 177.385 176.300 0.022 0.000 0.900 157 R CA 0.143 56.240 56.100 -0.005 0.000 1.052 157 R CB 0.137 30.419 30.300 -0.030 0.000 1.117 157 R HN 0.412 nan 8.270 nan 0.000 0.568 158 Q N 1.275 121.039 119.800 -0.059 0.000 2.837 158 Q HA 0.079 4.348 4.340 -0.119 0.000 0.235 158 Q C 0.712 176.487 176.000 -0.376 0.000 1.348 158 Q CA -0.124 55.510 55.803 -0.282 0.000 0.990 158 Q CB 1.110 29.680 28.738 -0.279 0.000 1.570 158 Q HN 0.045 nan 8.270 nan 0.000 0.575 159 V N 2.560 122.285 119.914 -0.315 0.000 2.546 159 V HA -0.252 3.797 4.120 -0.119 0.000 0.254 159 V C 1.375 177.312 176.094 -0.261 0.000 1.076 159 V CA 1.807 63.942 62.300 -0.274 0.000 1.087 159 V CB -0.031 31.538 31.823 -0.422 0.000 0.674 159 V HN 0.731 nan 8.190 nan 0.000 0.470 160 L N -0.830 120.160 121.223 -0.390 0.000 2.554 160 L HA 0.157 4.426 4.340 -0.119 0.000 0.226 160 L C 0.199 177.121 176.870 0.087 0.000 1.137 160 L CA -0.086 54.638 54.840 -0.192 0.000 0.863 160 L CB -0.235 41.699 42.059 -0.208 0.000 0.985 160 L HN 0.228 nan 8.230 nan 0.000 0.451 161 F N -0.661 119.268 119.950 -0.034 0.000 2.425 161 F HA 0.456 4.919 4.527 -0.107 0.000 0.331 161 F C 0.613 176.401 175.800 -0.019 0.000 1.085 161 F CA -1.501 56.486 58.000 -0.021 0.000 1.028 161 F CB 1.286 40.278 39.000 -0.014 0.000 1.177 161 F HN -0.263 nan 8.300 nan 0.000 0.487 162 S N 0.713 116.523 115.700 0.184 0.000 2.677 162 S HA 0.305 4.704 4.470 -0.119 0.000 0.304 162 S C 0.900 175.535 174.600 0.058 0.000 1.108 162 S CA -0.865 57.389 58.200 0.090 0.000 0.944 162 S CB 1.954 65.186 63.200 0.053 0.000 1.127 162 S HN 0.615 nan 8.310 nan 0.000 0.511 163 E N 1.040 121.262 120.200 0.037 0.000 2.114 163 E HA -0.236 4.043 4.350 -0.119 0.000 0.199 163 E C 0.562 177.163 176.600 0.001 0.000 1.008 163 E CA 1.450 57.861 56.400 0.018 0.000 0.810 163 E CB -0.193 29.515 29.700 0.013 0.000 0.739 163 E HN 0.487 nan 8.360 nan 0.000 0.456 164 D N 0.755 121.155 120.400 0.000 0.000 2.311 164 D HA -0.113 4.456 4.640 -0.119 0.000 0.212 164 D C 0.939 177.220 176.300 -0.031 0.000 0.972 164 D CA 0.853 54.846 54.000 -0.012 0.000 0.887 164 D CB -0.179 40.617 40.800 -0.007 0.000 0.915 164 D HN 0.168 nan 8.370 nan 0.000 0.497 165 D N -0.193 120.182 120.400 -0.042 0.000 2.339 165 D HA 0.015 4.584 4.640 -0.119 0.000 0.217 165 D C 0.324 176.542 176.300 -0.136 0.000 1.050 165 D CA -0.024 53.917 54.000 -0.099 0.000 0.856 165 D CB 0.737 41.458 40.800 -0.132 0.000 0.922 165 D HN 0.018 nan 8.370 nan 0.000 0.518 166 V N 0.508 120.370 119.914 -0.086 0.000 2.655 166 V HA 0.330 4.378 4.120 -0.119 0.000 0.300 166 V C 1.676 177.721 176.094 -0.081 0.000 1.044 166 V CA 1.299 63.550 62.300 -0.082 0.000 1.095 166 V CB 0.914 32.712 31.823 -0.042 0.000 0.952 166 V HN 0.499 nan 8.190 nan 0.000 0.485 167 G N 4.299 113.046 108.800 -0.089 0.000 2.279 167 G HA2 -0.207 3.682 3.960 -0.119 0.000 0.223 167 G HA3 -0.207 3.682 3.960 -0.119 0.000 0.223 167 G C 0.308 175.154 174.900 -0.090 0.000 1.015 167 G CA 0.108 45.164 45.100 -0.074 0.000 0.621 167 G HN 0.603 nan 8.290 nan 0.000 0.506 168 K N 0.716 121.042 120.400 -0.124 0.000 2.107 168 K HA 0.456 4.705 4.320 -0.119 0.000 0.251 168 K C -0.008 176.494 176.600 -0.163 0.000 1.012 168 K CA -0.661 55.545 56.287 -0.134 0.000 0.920 168 K CB 0.279 32.692 32.500 -0.145 0.000 1.033 168 K HN 0.161 nan 8.250 nan 0.000 0.478 169 N N 1.391 120.014 118.700 -0.129 0.000 2.518 169 N HA 0.010 4.678 4.740 -0.119 0.000 0.266 169 N C 0.533 175.943 175.510 -0.166 0.000 1.196 169 N CA 0.178 53.159 53.050 -0.115 0.000 0.947 169 N CB 0.762 39.209 38.487 -0.067 0.000 1.098 169 N HN 0.378 nan 8.380 nan 0.000 0.450 170 K N 0.176 120.491 120.400 -0.143 0.000 2.057 170 K HA -0.154 4.095 4.320 -0.119 0.000 0.207 170 K C 1.708 178.335 176.600 0.044 0.000 1.049 170 K CA 1.733 57.961 56.287 -0.099 0.000 0.931 170 K CB -0.194 32.376 32.500 0.117 0.000 0.714 170 K HN 0.732 nan 8.250 nan 0.000 0.440 171 T N -0.688 113.881 114.554 0.025 0.000 2.708 171 T HA -0.175 4.103 4.350 -0.119 0.000 0.266 171 T C 2.272 176.987 174.700 0.025 0.000 1.037 171 T CA 1.634 63.755 62.100 0.035 0.000 1.146 171 T CB -0.632 68.241 68.868 0.008 0.000 0.865 171 T HN 0.393 nan 8.240 nan 0.000 0.435 172 E N 1.325 121.520 120.200 -0.009 0.000 2.038 172 E HA -0.081 4.198 4.350 -0.119 0.000 0.195 172 E C 2.498 179.099 176.600 0.001 0.000 1.000 172 E CA 1.742 58.134 56.400 -0.012 0.000 0.803 172 E CB -1.424 28.257 29.700 -0.033 0.000 0.750 172 E HN 0.513 nan 8.360 nan 0.000 0.448 173 V N 0.995 120.897 119.914 -0.021 0.000 2.295 173 V HA -0.243 3.806 4.120 -0.119 0.000 0.246 173 V C 2.711 178.897 176.094 0.152 0.000 1.049 173 V CA 1.923 64.236 62.300 0.021 0.000 1.024 173 V CB -0.574 31.173 31.823 -0.127 0.000 0.648 173 V HN 0.587 nan 8.190 nan 0.000 0.447 174 I N 0.012 120.728 120.570 0.244 0.000 2.151 174 I HA -0.345 3.753 4.170 -0.119 0.000 0.243 174 I C 2.625 178.798 176.117 0.093 0.000 1.080 174 I CA 2.240 63.659 61.300 0.198 0.000 1.339 174 I CB -0.510 37.595 38.000 0.176 0.000 1.039 174 I HN 0.324 nan 8.210 nan 0.000 0.409 175 K N 1.322 121.762 120.400 0.067 0.000 2.009 175 K HA -0.269 3.979 4.320 -0.119 0.000 0.210 175 K C 2.389 179.010 176.600 0.035 0.000 1.049 175 K CA 1.779 58.091 56.287 0.041 0.000 0.929 175 K CB -0.206 32.310 32.500 0.027 0.000 0.714 175 K HN 0.127 nan 8.250 nan 0.000 0.440 176 R N 0.409 120.929 120.500 0.035 0.000 2.096 176 R HA -0.172 4.096 4.340 -0.119 0.000 0.240 176 R C 1.863 178.181 176.300 0.030 0.000 1.139 176 R CA 1.970 58.086 56.100 0.027 0.000 0.952 176 R CB -0.070 30.244 30.300 0.023 0.000 0.854 176 R HN 0.255 nan 8.270 nan 0.000 0.436 177 E N 0.574 120.801 120.200 0.045 0.000 2.107 177 E HA -0.124 4.154 4.350 -0.119 0.000 0.191 177 E C 2.119 178.729 176.600 0.017 0.000 0.982 177 E CA 0.890 57.311 56.400 0.034 0.000 0.809 177 E CB -0.103 29.627 29.700 0.050 0.000 0.756 177 E HN 0.449 nan 8.360 nan 0.000 0.459 178 L N 0.191 121.427 121.223 0.022 0.000 2.056 178 L HA -0.105 4.164 4.340 -0.119 0.000 0.207 178 L C 2.510 179.392 176.870 0.020 0.000 1.078 178 L CA 0.822 55.673 54.840 0.018 0.000 0.749 178 L CB -0.472 41.601 42.059 0.024 0.000 0.901 178 L HN 0.085 nan 8.230 nan 0.000 0.433 179 L N -0.374 120.862 121.223 0.021 0.000 2.217 179 L HA -0.142 4.127 4.340 -0.119 0.000 0.211 179 L C 2.513 179.390 176.870 0.012 0.000 1.107 179 L CA 0.947 55.798 54.840 0.019 0.000 0.783 179 L CB -0.364 41.706 42.059 0.019 0.000 0.919 179 L HN 0.200 nan 8.230 nan 0.000 0.442 180 K N -0.013 120.392 120.400 0.009 0.000 2.147 180 K HA -0.115 4.133 4.320 -0.119 0.000 0.205 180 K C 2.199 178.797 176.600 -0.004 0.000 1.049 180 K CA 1.142 57.430 56.287 0.002 0.000 0.936 180 K CB 0.034 32.536 32.500 0.003 0.000 0.722 180 K HN 0.306 nan 8.250 nan 0.000 0.446 181 R N -0.314 120.185 120.500 -0.002 0.000 2.140 181 R HA 0.048 4.316 4.340 -0.119 0.000 0.213 181 R C 0.478 176.775 176.300 -0.005 0.000 1.059 181 R CA 0.509 56.604 56.100 -0.008 0.000 1.000 181 R CB 0.105 30.401 30.300 -0.007 0.000 0.910 181 R HN 0.004 nan 8.270 nan 0.000 0.455 182 N N 0.147 118.853 118.700 0.010 0.000 2.653 182 N HA 0.002 4.671 4.740 -0.119 0.000 0.261 182 N C -0.295 175.232 175.510 0.030 0.000 1.216 182 N CA -0.110 52.954 53.050 0.022 0.000 0.784 182 N CB 1.417 39.941 38.487 0.063 0.000 1.327 182 N HN -0.013 nan 8.380 nan 0.000 0.539 183 S N 1.065 116.774 115.700 0.015 0.000 2.603 183 S HA 0.072 4.470 4.470 -0.119 0.000 0.220 183 S C 0.829 175.446 174.600 0.027 0.000 0.967 183 S CA 0.320 58.531 58.200 0.018 0.000 0.920 183 S CB -0.005 63.199 63.200 0.006 0.000 0.773 183 S HN 0.554 nan 8.310 nan 0.000 0.529 184 E N 0.870 121.094 120.200 0.041 0.000 2.442 184 E HA 0.218 4.496 4.350 -0.119 0.000 0.195 184 E C 0.796 177.441 176.600 0.074 0.000 1.030 184 E CA 0.182 56.617 56.400 0.059 0.000 0.869 184 E CB 0.007 29.754 29.700 0.077 0.000 0.857 184 E HN 0.837 nan 8.360 nan 0.000 0.505 185 I N -2.973 117.641 120.570 0.073 0.000 3.062 185 I HA 0.428 4.526 4.170 -0.119 0.000 0.316 185 I C -0.009 176.136 176.117 0.048 0.000 1.041 185 I CA -1.018 60.322 61.300 0.067 0.000 1.069 185 I CB 1.776 39.822 38.000 0.077 0.000 1.300 185 I HN -0.318 nan 8.210 nan 0.000 0.518 186 S N 1.618 117.344 115.700 0.043 0.000 2.473 186 S HA 0.745 5.143 4.470 -0.119 0.000 0.307 186 S C -0.920 173.700 174.600 0.033 0.000 1.094 186 S CA -0.484 57.737 58.200 0.035 0.000 1.070 186 S CB 1.142 64.362 63.200 0.033 0.000 1.019 186 S HN 0.497 nan 8.310 nan 0.000 0.480 187 V N 4.309 124.240 119.914 0.028 0.000 2.525 187 V HA 0.611 4.660 4.120 -0.119 0.000 0.299 187 V C -0.413 175.693 176.094 0.019 0.000 1.034 187 V CA -0.622 61.693 62.300 0.025 0.000 0.863 187 V CB 1.795 33.634 31.823 0.026 0.000 0.999 187 V HN 0.906 nan 8.190 nan 0.000 0.423 188 S N 3.432 119.141 115.700 0.015 0.000 2.634 188 S HA 0.830 5.229 4.470 -0.119 0.000 0.296 188 S C -1.000 173.600 174.600 0.000 0.000 1.104 188 S CA -0.982 57.223 58.200 0.008 0.000 0.920 188 S CB 2.212 65.417 63.200 0.008 0.000 1.111 188 S HN 0.896 nan 8.310 nan 0.000 0.493 189 E N 0.422 120.619 120.200 -0.005 0.000 2.292 189 E HA 0.657 4.936 4.350 -0.119 0.000 0.272 189 E C -1.571 175.016 176.600 -0.022 0.000 0.881 189 E CA -0.680 55.712 56.400 -0.013 0.000 0.754 189 E CB 1.433 31.129 29.700 -0.006 0.000 1.201 189 E HN 0.409 nan 8.360 nan 0.000 0.425 190 I N 1.818 122.367 120.570 -0.036 0.000 2.389 190 I HA 0.418 4.517 4.170 -0.119 0.000 0.288 190 I C -0.255 175.836 176.117 -0.043 0.000 0.999 190 I CA -1.025 60.249 61.300 -0.043 0.000 1.129 190 I CB 1.932 39.895 38.000 -0.063 0.000 1.288 190 I HN 0.768 nan 8.210 nan 0.000 0.444 191 A N 7.781 130.581 122.820 -0.033 0.000 2.915 191 A HA 0.542 4.790 4.320 -0.119 0.000 0.292 191 A C -0.634 176.931 177.584 -0.032 0.000 1.632 191 A CA 0.081 52.101 52.037 -0.029 0.000 1.337 191 A CB -0.417 18.569 19.000 -0.023 0.000 1.111 191 A HN 0.585 nan 8.150 nan 0.000 0.569 192 L N 1.803 123.002 121.223 -0.040 0.000 2.482 192 L HA 0.546 4.815 4.340 -0.119 0.000 0.263 192 L C -1.564 175.284 176.870 -0.036 0.000 0.957 192 L CA -0.387 54.427 54.840 -0.043 0.000 0.836 192 L CB 2.121 44.139 42.059 -0.069 0.000 1.324 192 L HN 0.417 nan 8.230 nan 0.000 0.406 193 N N 3.757 122.448 118.700 -0.014 0.000 2.372 193 N HA 0.545 5.214 4.740 -0.119 0.000 0.291 193 N C -0.015 175.507 175.510 0.019 0.000 1.024 193 N CA -0.085 52.968 53.050 0.005 0.000 0.873 193 N CB 2.169 40.677 38.487 0.035 0.000 1.206 193 N HN 0.668 nan 8.380 nan 0.000 0.486 194 I N 0.840 121.425 120.570 0.025 0.000 2.577 194 I HA 0.117 4.216 4.170 -0.119 0.000 0.299 194 I C 1.441 177.683 176.117 0.208 0.000 1.157 194 I CA 0.351 61.699 61.300 0.080 0.000 1.418 194 I CB -1.882 36.175 38.000 0.095 0.000 1.467 194 I HN 0.709 nan 8.210 nan 0.000 0.624 195 N N 3.436 122.235 118.700 0.166 0.000 2.197 195 N HA 0.028 4.697 4.740 -0.119 0.000 0.184 195 N C 0.803 176.517 175.510 0.340 0.000 1.030 195 N CA 1.302 54.480 53.050 0.213 0.000 0.851 195 N CB -0.074 38.485 38.487 0.121 0.000 1.003 195 N HN 0.829 nan 8.380 nan 0.000 0.430 196 D N -3.002 117.464 120.400 0.110 0.000 2.442 196 D HA 0.337 4.905 4.640 -0.119 0.000 0.254 196 D C 0.654 176.477 176.300 -0.795 0.000 1.069 196 D CA -0.687 53.200 54.000 -0.190 0.000 1.017 196 D CB 0.587 41.319 40.800 -0.114 0.000 1.172 196 D HN 0.278 nan 8.370 nan 0.000 0.561 197 Y N 0.462 119.877 120.300 -1.475 0.000 2.181 197 Y HA -0.241 4.238 4.550 -0.119 0.000 0.288 197 Y C 2.220 177.828 175.900 -0.487 0.000 1.146 197 Y CA 2.459 59.774 58.100 -1.308 0.000 1.164 197 Y CB -0.525 37.215 38.460 -1.201 0.000 0.982 197 Y HN 0.465 nan 8.280 nan 0.000 0.515 198 T N -2.229 112.191 114.554 -0.223 0.000 2.778 198 T HA -0.227 4.051 4.350 -0.119 0.000 0.269 198 T C 1.447 176.102 174.700 -0.075 0.000 1.050 198 T CA 1.595 63.676 62.100 -0.033 0.000 1.137 198 T CB -0.661 68.209 68.868 0.003 0.000 0.860 198 T HN 0.322 nan 8.240 nan 0.000 0.468 199 D N 1.585 121.882 120.400 -0.171 0.000 2.228 199 D HA -0.039 4.529 4.640 -0.119 0.000 0.203 199 D C 1.946 178.104 176.300 -0.236 0.000 0.988 199 D CA 0.659 54.570 54.000 -0.147 0.000 0.864 199 D CB -0.494 40.239 40.800 -0.112 0.000 0.928 199 D HN 0.411 nan 8.370 nan 0.000 0.469 200 L N 0.223 121.176 121.223 -0.450 0.000 2.265 200 L HA -0.158 4.110 4.340 -0.119 0.000 0.215 200 L C 2.168 178.580 176.870 -0.764 0.000 1.117 200 L CA 0.875 55.276 54.840 -0.732 0.000 0.782 200 L CB -0.431 40.945 42.059 -1.139 0.000 0.914 200 L HN 0.246 nan 8.230 nan 0.000 0.441 201 H N 0.280 119.119 119.070 -0.385 0.000 2.489 201 H HA -0.110 4.375 4.556 -0.118 0.000 0.293 201 H C 2.290 177.603 175.328 -0.025 0.000 1.066 201 H CA 1.541 57.566 56.048 -0.038 0.000 1.305 201 H CB 0.105 29.894 29.762 0.045 0.000 1.386 201 H HN 0.392 nan 8.280 nan 0.000 0.551 202 K N 1.409 121.806 120.400 -0.004 0.000 2.486 202 K HA 0.156 4.404 4.320 -0.119 0.000 0.194 202 K C 0.949 177.512 176.600 -0.062 0.000 1.033 202 K CA 0.327 56.601 56.287 -0.022 0.000 1.004 202 K CB -0.324 32.146 32.500 -0.049 0.000 0.798 202 K HN -0.003 nan 8.250 nan 0.000 0.495 203 V N 2.844 122.686 119.914 -0.120 0.000 2.432 203 V HA 0.249 4.298 4.120 -0.119 0.000 0.275 203 V C -2.432 173.711 176.094 0.081 0.000 1.043 203 V CA -2.155 60.028 62.300 -0.196 0.000 0.925 203 V CB 1.218 32.649 31.823 -0.653 0.000 0.985 203 V HN 0.268 nan 8.190 nan 0.000 0.466 204 P HA 0.144 nan 4.420 nan 0.000 0.269 204 P C -0.032 177.512 177.300 0.407 0.000 1.215 204 P CA -0.358 62.856 63.100 0.189 0.000 0.780 204 P CB 0.531 32.294 31.700 0.104 0.000 0.898 205 E N 0.407 120.802 120.200 0.325 0.000 2.442 205 E HA 0.336 4.615 4.350 -0.119 0.000 0.262 205 E C -0.397 176.373 176.600 0.283 0.000 1.004 205 E CA 0.229 56.802 56.400 0.289 0.000 0.928 205 E CB 0.264 30.061 29.700 0.162 0.000 0.937 205 E HN 0.505 nan 8.360 nan 0.000 0.446 206 A N 3.290 126.280 122.820 0.284 0.000 2.581 206 A HA 0.227 4.475 4.320 -0.119 0.000 0.290 206 A C -0.241 177.460 177.584 0.195 0.000 1.119 206 A CA -0.640 51.543 52.037 0.243 0.000 0.670 206 A CB 0.893 20.085 19.000 0.320 0.000 1.280 206 A HN 0.616 nan 8.150 nan 0.000 0.425 207 D N -0.427 120.080 120.400 0.179 0.000 2.133 207 D HA -0.007 4.561 4.640 -0.119 0.000 0.195 207 D C 0.460 176.931 176.300 0.285 0.000 0.997 207 D CA 2.585 56.704 54.000 0.199 0.000 0.840 207 D CB 0.151 41.050 40.800 0.165 0.000 0.947 207 D HN 0.478 nan 8.370 nan 0.000 0.452 208 I N -1.508 119.227 120.570 0.276 0.000 2.785 208 I HA 0.198 4.297 4.170 -0.119 0.000 0.293 208 I C -1.669 174.695 176.117 0.412 0.000 1.446 208 I CA -0.920 60.528 61.300 0.247 0.000 1.028 208 I CB 1.316 39.419 38.000 0.172 0.000 1.349 208 I HN -0.195 nan 8.210 nan 0.000 0.438 209 W N 6.367 127.738 121.300 0.118 0.000 2.361 209 W HA 0.517 5.103 4.660 -0.124 0.000 0.309 209 W C -0.523 176.063 176.519 0.111 0.000 1.122 209 W CA -0.924 56.488 57.345 0.111 0.000 1.208 209 W CB 1.366 30.900 29.460 0.123 0.000 1.246 209 W HN 0.021 nan 8.180 nan 0.000 0.490 210 V N 5.288 125.358 119.914 0.261 0.000 2.348 210 V HA 0.240 4.289 4.120 -0.119 0.000 0.270 210 V C -0.130 176.043 176.094 0.132 0.000 1.037 210 V CA -0.825 61.581 62.300 0.177 0.000 0.872 210 V CB 0.735 32.629 31.823 0.118 0.000 1.002 210 V HN 0.210 nan 8.190 nan 0.000 0.464 211 V N 5.063 125.067 119.914 0.149 0.000 2.313 211 V HA 0.433 4.482 4.120 -0.119 0.000 0.278 211 V C 0.586 176.697 176.094 0.027 0.000 1.017 211 V CA 0.175 62.517 62.300 0.071 0.000 0.823 211 V CB 1.359 33.213 31.823 0.052 0.000 1.010 211 V HN 0.996 nan 8.190 nan 0.000 0.443 212 S N 2.661 118.360 115.700 -0.001 0.000 3.082 212 S HA 0.461 4.860 4.470 -0.119 0.000 0.253 212 S C 0.422 175.004 174.600 -0.031 0.000 0.961 212 S CA 0.256 58.443 58.200 -0.021 0.000 1.129 212 S CB 0.521 63.727 63.200 0.010 0.000 1.083 212 S HN 0.934 nan 8.310 nan 0.000 0.605 213 A N 1.273 124.070 122.820 -0.038 0.000 2.406 213 A HA 0.434 4.683 4.320 -0.119 0.000 0.243 213 A C 0.894 178.468 177.584 -0.017 0.000 1.082 213 A CA 0.033 52.057 52.037 -0.021 0.000 0.786 213 A CB 0.113 19.095 19.000 -0.031 0.000 1.029 213 A HN 0.336 nan 8.150 nan 0.000 0.495 214 D N -1.116 119.300 120.400 0.026 0.000 2.305 214 D HA 0.098 4.667 4.640 -0.119 0.000 0.206 214 D C -0.027 176.341 176.300 0.113 0.000 0.974 214 D CA 1.401 55.435 54.000 0.057 0.000 0.871 214 D CB 0.097 40.944 40.800 0.077 0.000 0.947 214 D HN 0.654 nan 8.370 nan 0.000 0.516 215 H N -1.241 117.803 119.070 -0.043 0.000 2.996 215 H HA 0.340 4.824 4.556 -0.120 0.000 0.368 215 H C -2.374 172.901 175.328 -0.088 0.000 1.185 215 H CA -1.423 54.589 56.048 -0.059 0.000 1.160 215 H CB 2.035 31.782 29.762 -0.024 0.000 1.820 215 H HN -0.250 nan 8.280 nan 0.000 0.547 216 P HA 0.169 nan 4.420 nan 0.000 0.297 216 P C 0.927 177.896 177.300 -0.551 0.000 1.303 216 P CA 0.287 62.795 63.100 -0.987 0.000 0.753 216 P CB 0.083 31.265 31.700 -0.863 0.000 1.281 217 F N 0.017 119.690 119.950 -0.462 0.000 2.171 217 F HA -0.151 4.305 4.527 -0.119 0.000 0.300 217 F C 1.461 177.064 175.800 -0.328 0.000 1.090 217 F CA 1.849 59.682 58.000 -0.279 0.000 1.293 217 F CB -1.720 37.162 39.000 -0.196 0.000 1.013 217 F HN 0.453 nan 8.300 nan 0.000 0.486 218 N N 0.667 119.075 118.700 -0.487 0.000 2.320 218 N HA 0.179 4.848 4.740 -0.119 0.000 0.237 218 N C 0.960 176.052 175.510 -0.696 0.000 1.129 218 N CA 0.378 53.115 53.050 -0.521 0.000 0.854 218 N CB -0.076 38.092 38.487 -0.531 0.000 1.083 218 N HN 0.405 nan 8.380 nan 0.000 0.504 219 L N 0.929 121.811 121.223 -0.569 0.000 2.042 219 L HA -0.065 4.204 4.340 -0.119 0.000 0.210 219 L C 1.598 178.318 176.870 -0.249 0.000 1.076 219 L CA 1.509 56.101 54.840 -0.412 0.000 0.749 219 L CB -0.562 41.338 42.059 -0.266 0.000 0.893 219 L HN 0.248 nan 8.230 nan 0.000 0.432 220 I N -1.240 119.132 120.570 -0.329 0.000 2.361 220 I HA -0.195 3.904 4.170 -0.119 0.000 0.251 220 I C 1.952 177.870 176.117 -0.332 0.000 1.133 220 I CA 1.613 62.652 61.300 -0.435 0.000 1.413 220 I CB -1.498 36.015 38.000 -0.813 0.000 1.073 220 I HN 0.243 nan 8.210 nan 0.000 0.424 221 N N 0.032 118.611 118.700 -0.202 0.000 2.142 221 N HA -0.162 4.506 4.740 -0.119 0.000 0.186 221 N C 1.355 176.989 175.510 0.207 0.000 1.023 221 N CA 1.288 54.339 53.050 0.001 0.000 0.852 221 N CB -0.368 38.127 38.487 0.014 0.000 0.998 221 N HN 0.318 nan 8.380 nan 0.000 0.424 222 W N 1.176 122.481 121.300 0.008 0.000 2.353 222 W HA -0.031 4.558 4.660 -0.119 0.000 0.319 222 W C 2.227 178.815 176.519 0.115 0.000 1.207 222 W CA 0.313 57.759 57.345 0.169 0.000 1.291 222 W CB -1.201 28.334 29.460 0.126 0.000 1.159 222 W HN -0.145 nan 8.180 nan 0.000 0.478 223 V N 0.817 120.853 119.914 0.202 0.000 2.332 223 V HA -0.357 3.692 4.120 -0.119 0.000 0.248 223 V C 2.100 178.100 176.094 -0.158 0.000 1.055 223 V CA 2.331 64.634 62.300 0.005 0.000 1.038 223 V CB -1.242 30.489 31.823 -0.153 0.000 0.651 223 V HN 0.226 nan 8.190 nan 0.000 0.450 224 N N 0.304 118.860 118.700 -0.241 0.000 2.025 224 N HA -0.214 4.455 4.740 -0.119 0.000 0.194 224 N C 1.843 177.333 175.510 -0.033 0.000 1.044 224 N CA 1.882 54.831 53.050 -0.168 0.000 0.851 224 N CB -0.222 38.250 38.487 -0.025 0.000 1.036 224 N HN 0.397 nan 8.380 nan 0.000 0.422 225 K N -0.969 119.486 120.400 0.092 0.000 2.020 225 K HA -0.246 4.003 4.320 -0.119 0.000 0.212 225 K C 2.098 178.799 176.600 0.168 0.000 1.050 225 K CA 1.763 58.129 56.287 0.131 0.000 0.929 225 K CB -0.528 32.083 32.500 0.185 0.000 0.714 225 K HN 0.320 nan 8.250 nan 0.000 0.443 226 Y N 1.110 121.506 120.300 0.161 0.000 2.097 226 Y HA -0.347 4.131 4.550 -0.120 0.000 0.282 226 Y C 2.404 178.244 175.900 -0.099 0.000 1.152 226 Y CA 1.549 59.651 58.100 0.002 0.000 1.136 226 Y CB -0.462 37.881 38.460 -0.196 0.000 0.975 226 Y HN 0.104 nan 8.280 nan 0.000 0.498 227 C N -1.055 118.237 119.300 -0.014 0.000 2.435 227 C HA -0.121 4.267 4.460 -0.119 0.000 0.279 227 C C 2.794 177.778 174.990 -0.009 0.000 1.321 227 C CA 0.922 59.883 59.018 -0.096 0.000 1.752 227 C CB -1.178 26.590 27.740 0.047 0.000 1.959 227 C HN 0.518 nan 8.230 nan 0.000 0.500 228 V N 0.959 120.838 119.914 -0.058 0.000 2.261 228 V HA -0.223 3.825 4.120 -0.119 0.000 0.246 228 V C 2.551 178.640 176.094 -0.008 0.000 1.047 228 V CA 1.912 64.216 62.300 0.007 0.000 1.015 228 V CB -0.602 31.170 31.823 -0.084 0.000 0.642 228 V HN 0.507 nan 8.190 nan 0.000 0.446 229 R N 0.308 120.754 120.500 -0.090 0.000 2.120 229 R HA -0.068 4.201 4.340 -0.119 0.000 0.234 229 R C 2.038 178.227 176.300 -0.185 0.000 1.123 229 R CA 1.455 57.483 56.100 -0.121 0.000 0.975 229 R CB -0.422 29.799 30.300 -0.132 0.000 0.866 229 R HN 0.523 nan 8.270 nan 0.000 0.446 230 A N 0.579 123.214 122.820 -0.309 0.000 2.308 230 A HA 0.079 4.327 4.320 -0.119 0.000 0.217 230 A C -0.009 177.478 177.584 -0.162 0.000 1.216 230 A CA -0.208 51.638 52.037 -0.317 0.000 0.864 230 A CB -0.076 18.571 19.000 -0.589 0.000 0.902 230 A HN 0.407 nan 8.150 nan 0.000 0.499 231 N N -0.733 117.917 118.700 -0.083 0.000 2.725 231 N HA -0.188 4.481 4.740 -0.119 0.000 0.251 231 N C -0.275 175.199 175.510 -0.060 0.000 1.031 231 N CA 1.113 54.145 53.050 -0.030 0.000 0.720 231 N CB -0.962 37.503 38.487 -0.037 0.000 0.930 231 N HN 0.688 nan 8.380 nan 0.000 0.543 232 Q N 0.202 119.957 119.800 -0.075 0.000 2.347 232 Q HA 0.507 4.775 4.340 -0.119 0.000 0.262 232 Q C -2.773 173.176 176.000 -0.085 0.000 0.980 232 Q CA -2.194 53.493 55.803 -0.194 0.000 0.867 232 Q CB 1.443 29.866 28.738 -0.525 0.000 1.242 232 Q HN 0.027 nan 8.270 nan 0.000 0.453 233 P HA 0.148 nan 4.420 nan 0.000 0.271 233 P C -1.572 175.702 177.300 -0.044 0.000 1.218 233 P CA 0.095 63.101 63.100 -0.157 0.000 0.780 233 P CB 0.187 31.765 31.700 -0.204 0.000 0.901 234 Y N 0.889 121.158 120.300 -0.051 0.000 2.571 234 Y HA 0.749 5.226 4.550 -0.123 0.000 0.341 234 Y C -1.750 174.158 175.900 0.012 0.000 1.076 234 Y CA -1.707 56.417 58.100 0.040 0.000 1.029 234 Y CB 1.067 39.600 38.460 0.122 0.000 1.308 234 Y HN 0.276 nan 8.280 nan 0.000 0.461 235 I N 3.106 123.810 120.570 0.223 0.000 2.465 235 I HA 0.414 4.512 4.170 -0.119 0.000 0.291 235 I C -1.214 175.087 176.117 0.307 0.000 1.014 235 I CA -0.725 60.676 61.300 0.169 0.000 1.093 235 I CB 1.350 39.391 38.000 0.068 0.000 1.267 235 I HN 0.940 nan 8.210 nan 0.000 0.431 236 N N 5.459 124.335 118.700 0.294 0.000 2.498 236 N HA 0.723 5.392 4.740 -0.119 0.000 0.287 236 N C -1.181 174.428 175.510 0.165 0.000 1.097 236 N CA -0.344 52.825 53.050 0.199 0.000 0.973 236 N CB 1.265 39.857 38.487 0.174 0.000 1.153 236 N HN 0.684 nan 8.380 nan 0.000 0.472 237 A N 1.792 124.682 122.820 0.116 0.000 2.515 237 A HA 0.822 5.071 4.320 -0.119 0.000 0.298 237 A C -0.345 177.256 177.584 0.028 0.000 1.059 237 A CA -0.299 51.813 52.037 0.126 0.000 0.698 237 A CB 1.781 20.865 19.000 0.141 0.000 1.289 237 A HN 0.840 nan 8.150 nan 0.000 0.404 238 G N -0.418 108.391 108.800 0.016 0.000 2.435 238 G HA2 0.672 4.561 3.960 -0.119 0.000 0.296 238 G HA3 0.672 4.561 3.960 -0.119 0.000 0.296 238 G C -1.630 173.201 174.900 -0.114 0.000 1.240 238 G CA 0.277 45.247 45.100 -0.218 0.000 0.872 238 G HN 1.891 nan 8.290 nan 0.000 0.480 239 Y N -2.259 118.073 120.300 0.054 0.000 2.624 239 Y HA 0.692 5.161 4.550 -0.135 0.000 0.334 239 Y C -0.826 175.098 175.900 0.040 0.000 1.155 239 Y CA -1.568 56.555 58.100 0.038 0.000 1.046 239 Y CB 1.667 40.152 38.460 0.042 0.000 1.316 239 Y HN 0.459 nan 8.280 nan 0.000 0.457 240 V N 3.644 123.656 119.914 0.163 0.000 2.289 240 V HA 0.314 4.363 4.120 -0.119 0.000 0.272 240 V C -0.175 176.005 176.094 0.144 0.000 1.026 240 V CA -0.720 61.654 62.300 0.123 0.000 0.807 240 V CB -0.307 31.510 31.823 -0.009 0.000 1.044 240 V HN 0.935 nan 8.190 nan 0.000 0.443 241 N N 3.553 122.411 118.700 0.263 0.000 1.347 241 N HA -0.289 4.379 4.740 -0.119 0.000 0.141 241 N C 1.115 176.670 175.510 0.075 0.000 0.677 241 N CA 2.126 55.267 53.050 0.152 0.000 1.016 241 N CB -0.670 37.882 38.487 0.108 0.000 1.268 241 N HN 0.854 nan 8.380 nan 0.000 0.487 242 D N 1.356 121.760 120.400 0.007 0.000 2.363 242 D HA 0.038 4.607 4.640 -0.119 0.000 0.226 242 D C 0.462 176.743 176.300 -0.033 0.000 1.020 242 D CA 0.485 54.484 54.000 -0.001 0.000 0.892 242 D CB -0.006 40.779 40.800 -0.025 0.000 0.900 242 D HN 0.469 nan 8.370 nan 0.000 0.531 243 I N 1.284 121.789 120.570 -0.109 0.000 2.336 243 I HA 0.323 4.421 4.170 -0.119 0.000 0.292 243 I C 0.232 176.341 176.117 -0.014 0.000 0.991 243 I CA -0.960 60.209 61.300 -0.219 0.000 1.227 243 I CB 1.817 39.445 38.000 -0.619 0.000 1.366 243 I HN -0.113 nan 8.210 nan 0.000 0.466 244 A N 6.840 129.696 122.820 0.060 0.000 2.366 244 A HA 0.660 4.909 4.320 -0.119 0.000 0.272 244 A C -0.405 177.282 177.584 0.172 0.000 1.135 244 A CA -0.296 51.832 52.037 0.152 0.000 0.804 244 A CB 0.558 19.643 19.000 0.142 0.000 1.064 244 A HN 0.491 nan 8.150 nan 0.000 0.499 245 V N 3.397 123.427 119.914 0.193 0.000 2.588 245 V HA 0.693 4.742 4.120 -0.119 0.000 0.304 245 V C -0.770 175.504 176.094 0.301 0.000 1.042 245 V CA -0.350 62.063 62.300 0.187 0.000 0.877 245 V CB 1.144 33.014 31.823 0.078 0.000 0.996 245 V HN 0.915 nan 8.190 nan 0.000 0.425 246 F N 1.533 121.519 119.950 0.061 0.000 2.613 246 F HA 1.014 5.543 4.527 0.003 0.000 0.310 246 F C 0.040 175.877 175.800 0.062 0.000 1.085 246 F CA -0.559 57.477 58.000 0.059 0.000 0.945 246 F CB 1.683 40.716 39.000 0.054 0.000 1.298 246 F HN 1.124 nan 8.300 nan 0.000 0.455 247 G N 1.609 110.420 108.800 0.019 0.000 2.662 247 G HA2 0.150 4.039 3.960 -0.119 0.000 0.686 247 G HA3 0.150 4.039 3.960 -0.119 0.000 0.686 247 G C -3.429 171.507 174.900 0.061 0.000 1.271 247 G CA -0.778 44.276 45.100 -0.077 0.000 0.816 247 G HN 0.688 nan 8.290 nan 0.000 0.608 248 P HA 0.456 nan 4.420 nan 0.000 0.274 248 P C -0.348 176.911 177.300 -0.068 0.000 1.237 248 P CA -0.554 62.539 63.100 -0.012 0.000 0.793 248 P CB 1.237 32.953 31.700 0.027 0.000 0.977 249 L N 3.506 124.649 121.223 -0.134 0.000 2.255 249 L HA 0.325 4.594 4.340 -0.119 0.000 0.289 249 L C -1.038 175.640 176.870 -0.320 0.000 1.046 249 L CA -1.110 53.581 54.840 -0.249 0.000 0.816 249 L CB -0.861 41.059 42.059 -0.233 0.000 1.197 249 L HN 0.248 nan 8.230 nan 0.000 0.427 250 Y N 5.564 125.459 120.300 -0.675 0.000 2.365 250 Y HA 0.566 5.043 4.550 -0.122 0.000 0.340 250 Y C -0.857 174.781 175.900 -0.437 0.000 1.016 250 Y CA -0.563 57.175 58.100 -0.604 0.000 1.196 250 Y CB 0.966 38.842 38.460 -0.974 0.000 1.167 250 Y HN 0.396 nan 8.280 nan 0.000 0.509 251 V N 9.375 128.770 119.914 -0.866 0.000 2.407 251 V HA 0.343 4.392 4.120 -0.119 0.000 0.291 251 V C -2.306 173.266 176.094 -0.870 0.000 1.018 251 V CA -2.386 59.484 62.300 -0.716 0.000 0.842 251 V CB 1.388 33.044 31.823 -0.278 0.000 0.996 251 V HN 0.739 nan 8.190 nan 0.000 0.426 252 P HA 0.115 nan 4.420 nan 0.000 0.258 252 P C 1.126 178.292 177.300 -0.223 0.000 1.172 252 P CA 1.705 64.534 63.100 -0.451 0.000 0.762 252 P CB 0.421 31.999 31.700 -0.204 0.000 0.764 253 G N 3.296 112.024 108.800 -0.119 0.000 2.245 253 G HA2 -0.337 3.551 3.960 -0.119 0.000 0.264 253 G HA3 -0.337 3.551 3.960 -0.119 0.000 0.264 253 G C 0.999 175.859 174.900 -0.066 0.000 0.985 253 G CA 0.515 45.579 45.100 -0.059 0.000 0.625 253 G HN 0.541 nan 8.290 nan 0.000 0.536 254 K N -0.286 120.046 120.400 -0.113 0.000 2.387 254 K HA 0.227 4.476 4.320 -0.119 0.000 0.197 254 K C 1.201 177.753 176.600 -0.081 0.000 1.127 254 K CA 1.163 57.396 56.287 -0.091 0.000 0.950 254 K CB 0.775 33.217 32.500 -0.097 0.000 1.017 254 K HN 0.576 nan 8.250 nan 0.000 0.519 255 T N -1.964 112.526 114.554 -0.107 0.000 2.907 255 T HA 0.569 4.847 4.350 -0.119 0.000 0.290 255 T C 0.468 175.189 174.700 0.036 0.000 1.066 255 T CA -0.856 61.210 62.100 -0.056 0.000 1.012 255 T CB 1.832 70.642 68.868 -0.096 0.000 1.184 255 T HN 0.076 nan 8.240 nan 0.000 0.522 256 G N -0.717 108.115 108.800 0.052 0.000 2.634 256 G HA2 0.464 4.352 3.960 -0.119 0.000 0.255 256 G HA3 0.464 4.352 3.960 -0.119 0.000 0.255 256 G C 0.502 175.520 174.900 0.197 0.000 1.205 256 G CA -0.212 44.945 45.100 0.094 0.000 0.884 256 G HN 1.336 nan 8.290 nan 0.000 0.549 257 C N -0.162 119.217 119.300 0.132 0.000 2.423 257 C HA 0.555 4.943 4.460 -0.119 0.000 0.378 257 C C 1.581 176.622 174.990 0.084 0.000 1.244 257 C CA -1.039 58.004 59.018 0.043 0.000 1.978 257 C CB 0.467 28.124 27.740 -0.140 0.000 2.252 257 C HN 0.749 nan 8.230 nan 0.000 0.526 258 Y N 0.864 121.175 120.300 0.019 0.000 2.193 258 Y HA -0.120 4.356 4.550 -0.123 0.000 0.285 258 Y C 2.276 178.180 175.900 0.007 0.000 1.166 258 Y CA 2.656 60.780 58.100 0.041 0.000 1.181 258 Y CB -0.055 38.454 38.460 0.082 0.000 0.976 258 Y HN 0.845 nan 8.280 nan 0.000 0.520 259 E N -1.811 118.437 120.200 0.080 0.000 2.489 259 E HA -0.003 4.275 4.350 -0.119 0.000 0.193 259 E C 1.935 178.517 176.600 -0.029 0.000 1.057 259 E CA 0.169 56.580 56.400 0.017 0.000 0.866 259 E CB -0.315 29.422 29.700 0.060 0.000 0.916 259 E HN 0.411 nan 8.360 nan 0.000 0.500 260 C N 0.688 119.966 119.300 -0.036 0.000 2.453 260 C HA -0.075 4.314 4.460 -0.119 0.000 0.277 260 C C 1.657 176.620 174.990 -0.044 0.000 1.262 260 C CA 0.761 59.763 59.018 -0.028 0.000 1.718 260 C CB -0.112 27.621 27.740 -0.011 0.000 2.031 260 C HN 0.416 nan 8.230 nan 0.000 0.480 261 Q N 0.453 120.208 119.800 -0.075 0.000 2.201 261 Q HA 0.170 4.438 4.340 -0.119 0.000 0.217 261 Q C 0.438 176.388 176.000 -0.083 0.000 0.860 261 Q CA 0.160 55.921 55.803 -0.071 0.000 0.984 261 Q CB -0.506 28.188 28.738 -0.073 0.000 1.095 261 Q HN 0.701 nan 8.270 nan 0.000 0.477 262 K N 0.946 121.293 120.400 -0.088 0.000 2.419 262 K HA 0.421 4.670 4.320 -0.119 0.000 0.282 262 K C 0.404 176.976 176.600 -0.046 0.000 1.056 262 K CA 0.536 56.778 56.287 -0.075 0.000 1.035 262 K CB -1.078 31.386 32.500 -0.060 0.000 0.921 262 K HN 0.268 nan 8.250 nan 0.000 0.472 273 E N 1.436 121.596 120.200 -0.068 0.000 2.051 273 E HA -0.237 4.042 4.350 -0.119 0.000 0.192 273 E C 1.640 178.147 176.600 -0.154 0.000 0.991 273 E CA 2.173 58.490 56.400 -0.137 0.000 0.799 273 E CB -0.663 28.983 29.700 -0.090 0.000 0.748 273 E HN 0.884 nan 8.360 nan 0.000 0.449 274 N N 0.443 119.135 118.700 -0.013 0.000 2.080 274 N HA -0.085 4.583 4.740 -0.119 0.000 0.189 274 N C 2.083 177.630 175.510 0.061 0.000 1.036 274 N CA 1.768 54.866 53.050 0.080 0.000 0.846 274 N CB -0.381 38.150 38.487 0.074 0.000 1.015 274 N HN 0.427 nan 8.380 nan 0.000 0.423 275 I N 1.849 122.430 120.570 0.020 0.000 2.194 275 I HA -0.274 3.825 4.170 -0.119 0.000 0.246 275 I C 2.262 178.385 176.117 0.010 0.000 1.093 275 I CA 1.902 63.212 61.300 0.017 0.000 1.355 275 I CB -0.434 37.568 38.000 0.004 0.000 1.046 275 I HN 0.224 nan 8.210 nan 0.000 0.413 276 D N -0.383 119.998 120.400 -0.032 0.000 2.178 276 D HA -0.215 4.354 4.640 -0.119 0.000 0.202 276 D C 2.065 178.355 176.300 -0.017 0.000 0.974 276 D CA 1.606 55.574 54.000 -0.054 0.000 0.841 276 D CB -0.039 40.692 40.800 -0.115 0.000 0.953 276 D HN 0.463 nan 8.370 nan 0.000 0.478 277 H N -0.334 118.739 119.070 0.005 0.000 2.353 277 H HA -0.005 4.479 4.556 -0.119 0.000 0.300 277 H C 1.993 177.326 175.328 0.009 0.000 1.090 277 H CA 1.217 57.269 56.048 0.007 0.000 1.327 277 H CB 0.302 30.069 29.762 0.007 0.000 1.383 277 H HN 0.090 nan 8.280 nan 0.000 0.508 278 K N 0.386 120.870 120.400 0.140 0.000 2.057 278 K HA -0.109 4.140 4.320 -0.119 0.000 0.206 278 K C 2.122 178.757 176.600 0.058 0.000 1.050 278 K CA 1.279 57.614 56.287 0.079 0.000 0.935 278 K CB -0.041 32.494 32.500 0.058 0.000 0.715 278 K HN 0.278 nan 8.250 nan 0.000 0.439 279 I N 1.658 122.255 120.570 0.045 0.000 2.163 279 I HA -0.312 3.786 4.170 -0.119 0.000 0.243 279 I C 2.377 178.515 176.117 0.035 0.000 1.085 279 I CA 1.492 62.809 61.300 0.028 0.000 1.347 279 I CB -0.252 37.754 38.000 0.010 0.000 1.044 279 I HN 0.137 nan 8.210 nan 0.000 0.408 280 K N 0.197 120.626 120.400 0.048 0.000 2.057 280 K HA -0.190 4.059 4.320 -0.119 0.000 0.207 280 K C 2.110 178.747 176.600 0.060 0.000 1.049 280 K CA 1.225 57.544 56.287 0.054 0.000 0.931 280 K CB -0.252 32.293 32.500 0.075 0.000 0.714 280 K HN 0.133 nan 8.250 nan 0.000 0.440 281 L N 1.535 122.797 121.223 0.065 0.000 2.056 281 L HA -0.115 4.153 4.340 -0.119 0.000 0.207 281 L C 1.893 178.796 176.870 0.055 0.000 1.078 281 L CA 1.465 56.337 54.840 0.053 0.000 0.749 281 L CB -0.228 41.855 42.059 0.041 0.000 0.901 281 L HN 0.122 nan 8.230 nan 0.000 0.433 282 I N -0.220 120.382 120.570 0.054 0.000 2.226 282 I HA -0.292 3.806 4.170 -0.119 0.000 0.245 282 I C 1.957 178.126 176.117 0.086 0.000 1.100 282 I CA 1.178 62.515 61.300 0.062 0.000 1.374 282 I CB -0.478 37.553 38.000 0.052 0.000 1.057 282 I HN 0.360 nan 8.210 nan 0.000 0.413 283 N N 0.411 119.152 118.700 0.068 0.000 2.331 283 N HA -0.117 4.552 4.740 -0.119 0.000 0.180 283 N C 2.025 177.606 175.510 0.118 0.000 1.019 283 N CA 1.579 54.674 53.050 0.075 0.000 0.881 283 N CB -0.254 38.238 38.487 0.009 0.000 0.972 283 N HN 0.384 nan 8.380 nan 0.000 0.435 284 S N 0.316 116.072 115.700 0.094 0.000 2.447 284 S HA -0.006 4.392 4.470 -0.119 0.000 0.233 284 S C 1.788 176.449 174.600 0.103 0.000 1.006 284 S CA 0.512 58.770 58.200 0.097 0.000 0.957 284 S CB -0.055 63.187 63.200 0.070 0.000 0.773 284 S HN 0.188 nan 8.310 nan 0.000 0.507 285 R N -0.377 120.185 120.500 0.102 0.000 2.299 285 R HA 0.282 4.551 4.340 -0.119 0.000 0.197 285 R C -0.016 176.339 176.300 0.092 0.000 0.971 285 R CA -0.254 55.891 56.100 0.075 0.000 1.030 285 R CB -0.167 30.166 30.300 0.056 0.000 0.932 285 R HN 0.523 nan 8.270 nan 0.000 0.477 286 F N 2.066 122.026 119.950 0.017 0.000 2.578 286 F HA 0.140 4.593 4.527 -0.123 0.000 0.376 286 F C -0.011 175.804 175.800 0.024 0.000 1.085 286 F CA 0.537 58.549 58.000 0.019 0.000 1.260 286 F CB 0.330 39.341 39.000 0.019 0.000 1.095 286 F HN -0.223 nan 8.300 nan 0.000 0.573 287 K N 7.261 127.082 120.400 -0.964 0.000 2.507 287 K HA 0.571 4.819 4.320 -0.119 0.000 0.251 287 K C -3.132 172.824 176.600 -1.073 0.000 0.943 287 K CA -1.691 54.137 56.287 -0.764 0.000 0.794 287 K CB 0.763 33.070 32.500 -0.322 0.000 1.188 287 K HN 0.535 nan 8.250 nan 0.000 0.428 288 P HA 0.367 nan 4.420 nan 0.000 0.275 288 P C -0.189 177.020 177.300 -0.152 0.000 1.228 288 P CA -0.216 62.701 63.100 -0.306 0.000 0.786 288 P CB 1.386 33.222 31.700 0.226 0.000 0.927 289 A N 2.698 125.471 122.820 -0.078 0.000 2.981 289 A HA 0.317 4.566 4.320 -0.119 0.000 0.280 289 A C 0.902 178.448 177.584 -0.063 0.000 1.743 289 A CA -0.268 51.726 52.037 -0.072 0.000 1.430 289 A CB -1.453 17.508 19.000 -0.065 0.000 1.085 289 A HN 0.599 nan 8.150 nan 0.000 0.597 290 T N -1.227 113.274 114.554 -0.088 0.000 2.900 290 T HA 0.487 4.766 4.350 -0.119 0.000 0.307 290 T C -0.569 174.130 174.700 -0.001 0.000 1.065 290 T CA -0.040 61.953 62.100 -0.179 0.000 1.105 290 T CB 0.704 69.473 68.868 -0.165 0.000 0.979 290 T HN 0.807 nan 8.240 nan 0.000 0.544 291 F N 0.507 120.296 119.950 -0.267 0.000 2.767 291 F HA 0.548 5.011 4.527 -0.107 0.000 0.341 291 F C 0.578 176.264 175.800 -0.189 0.000 1.192 291 F CA -1.138 56.759 58.000 -0.172 0.000 1.127 291 F CB 0.332 39.250 39.000 -0.137 0.000 1.388 291 F HN 0.792 nan 8.300 nan 0.000 0.574 292 A N 6.163 128.753 122.820 -0.382 0.000 1.892 292 A HA -0.056 4.192 4.320 -0.119 0.000 0.218 292 A C -0.995 176.309 177.584 -0.467 0.000 1.188 292 A CA 2.299 54.112 52.037 -0.374 0.000 0.631 292 A CB -1.691 17.144 19.000 -0.276 0.000 0.822 292 A HN 0.635 nan 8.150 nan 0.000 0.447 293 P HA -0.129 nan 4.420 nan 0.000 0.216 293 P C 1.593 178.741 177.300 -0.254 0.000 1.150 293 P CA 1.522 64.338 63.100 -0.473 0.000 0.843 293 P CB -0.099 31.243 31.700 -0.597 0.000 0.787 294 V N 0.157 119.960 119.914 -0.184 0.000 2.323 294 V HA -0.226 3.822 4.120 -0.119 0.000 0.244 294 V C 2.390 178.441 176.094 -0.073 0.000 1.041 294 V CA 1.928 64.204 62.300 -0.041 0.000 1.025 294 V CB -1.371 30.477 31.823 0.042 0.000 0.656 294 V HN 0.254 nan 8.190 nan 0.000 0.451 295 N N 0.852 119.441 118.700 -0.185 0.000 2.060 295 N HA -0.265 4.404 4.740 -0.119 0.000 0.195 295 N C 1.614 177.016 175.510 -0.180 0.000 1.028 295 N CA 2.362 55.332 53.050 -0.134 0.000 0.861 295 N CB -0.255 38.094 38.487 -0.230 0.000 1.029 295 N HN 0.662 nan 8.380 nan 0.000 0.428 296 N N -0.272 118.236 118.700 -0.320 0.000 2.216 296 N HA -0.074 4.595 4.740 -0.119 0.000 0.183 296 N C 1.913 177.283 175.510 -0.233 0.000 1.017 296 N CA 0.676 53.456 53.050 -0.450 0.000 0.861 296 N CB 0.171 38.372 38.487 -0.476 0.000 0.986 296 N HN 0.020 nan 8.380 nan 0.000 0.428 297 V N 1.903 121.730 119.914 -0.146 0.000 2.255 297 V HA -0.269 3.780 4.120 -0.119 0.000 0.247 297 V C 2.488 178.529 176.094 -0.089 0.000 1.051 297 V CA 2.091 64.339 62.300 -0.086 0.000 1.018 297 V CB -0.879 30.931 31.823 -0.022 0.000 0.641 297 V HN 0.322 nan 8.190 nan 0.000 0.445 298 A N -0.124 122.685 122.820 -0.019 0.000 1.883 298 A HA -0.177 4.071 4.320 -0.119 0.000 0.217 298 A C 2.421 179.977 177.584 -0.045 0.000 1.186 298 A CA 2.415 54.468 52.037 0.025 0.000 0.624 298 A CB -0.911 18.181 19.000 0.153 0.000 0.822 298 A HN 0.609 nan 8.150 nan 0.000 0.444 299 A N -0.261 122.536 122.820 -0.038 0.000 1.902 299 A HA 0.157 4.405 4.320 -0.119 0.000 0.217 299 A C 2.533 180.081 177.584 -0.059 0.000 1.181 299 A CA 2.215 54.239 52.037 -0.021 0.000 0.623 299 A CB -1.086 17.918 19.000 0.006 0.000 0.818 299 A HN 1.090 nan 8.150 nan 0.000 0.443 300 A N -0.212 122.547 122.820 -0.102 0.000 1.858 300 A HA -0.075 4.174 4.320 -0.119 0.000 0.216 300 A C 2.150 179.628 177.584 -0.176 0.000 1.190 300 A CA 1.599 53.575 52.037 -0.102 0.000 0.617 300 A CB -0.681 18.261 19.000 -0.097 0.000 0.827 300 A HN 0.472 nan 8.150 nan 0.000 0.443 301 L N -1.005 120.014 121.223 -0.341 0.000 2.201 301 L HA -0.173 4.095 4.340 -0.119 0.000 0.212 301 L C 2.739 179.252 176.870 -0.596 0.000 1.105 301 L CA 0.907 55.371 54.840 -0.626 0.000 0.775 301 L CB -0.588 40.750 42.059 -1.203 0.000 0.913 301 L HN 0.689 nan 8.230 nan 0.000 0.440 302 C N 0.108 119.200 119.300 -0.347 0.000 2.453 302 C HA -0.099 4.290 4.460 -0.119 0.000 0.277 302 C C 3.131 178.124 174.990 0.005 0.000 1.262 302 C CA 0.895 59.890 59.018 -0.039 0.000 1.718 302 C CB -0.619 27.150 27.740 0.048 0.000 2.031 302 C HN 0.569 nan 8.230 nan 0.000 0.480 303 A N 0.456 123.268 122.820 -0.013 0.000 1.933 303 A HA 0.085 4.333 4.320 -0.119 0.000 0.218 303 A C 2.474 180.080 177.584 0.037 0.000 1.175 303 A CA 2.285 54.338 52.037 0.028 0.000 0.628 303 A CB -1.161 17.855 19.000 0.026 0.000 0.814 303 A HN 0.871 nan 8.150 nan 0.000 0.444 304 A N 0.057 122.875 122.820 -0.004 0.000 1.883 304 A HA -0.221 4.028 4.320 -0.119 0.000 0.217 304 A C 1.807 179.424 177.584 0.055 0.000 1.186 304 A CA 2.091 54.142 52.037 0.023 0.000 0.624 304 A CB -0.679 18.307 19.000 -0.024 0.000 0.822 304 A HN 0.447 nan 8.150 nan 0.000 0.444 305 D N -0.521 119.914 120.400 0.058 0.000 2.117 305 D HA -0.083 4.485 4.640 -0.119 0.000 0.197 305 D C 2.046 178.417 176.300 0.118 0.000 0.987 305 D CA 1.268 55.327 54.000 0.098 0.000 0.829 305 D CB -0.349 40.549 40.800 0.163 0.000 0.961 305 D HN 0.192 nan 8.370 nan 0.000 0.460 306 V N 0.853 120.837 119.914 0.116 0.000 2.287 306 V HA -0.227 3.822 4.120 -0.119 0.000 0.248 306 V C 2.451 178.651 176.094 0.177 0.000 1.053 306 V CA 1.196 63.592 62.300 0.160 0.000 1.027 306 V CB -0.355 31.546 31.823 0.130 0.000 0.646 306 V HN 0.207 nan 8.190 nan 0.000 0.447 307 I N -0.525 120.130 120.570 0.141 0.000 2.286 307 I HA -0.235 3.864 4.170 -0.119 0.000 0.248 307 I C 2.487 178.687 176.117 0.139 0.000 1.115 307 I CA 1.600 62.999 61.300 0.164 0.000 1.392 307 I CB -0.295 37.839 38.000 0.223 0.000 1.065 307 I HN 0.267 nan 8.210 nan 0.000 0.418 308 K N -0.103 120.315 120.400 0.031 0.000 2.155 308 K HA -0.137 4.111 4.320 -0.119 0.000 0.203 308 K C 2.042 178.550 176.600 -0.154 0.000 1.052 308 K CA 1.165 57.289 56.287 -0.273 0.000 0.948 308 K CB -0.199 32.061 32.500 -0.401 0.000 0.728 308 K HN 0.171 nan 8.250 nan 0.000 0.448 309 F N 1.456 121.332 119.950 -0.124 0.000 2.186 309 F HA -0.077 4.378 4.527 -0.121 0.000 0.299 309 F C 1.677 177.428 175.800 -0.082 0.000 1.090 309 F CA 1.225 59.166 58.000 -0.099 0.000 1.307 309 F CB 0.075 39.040 39.000 -0.058 0.000 1.019 309 F HN -0.136 nan 8.300 nan 0.000 0.489 310 I N -0.559 119.932 120.570 -0.133 0.000 2.731 310 I HA 0.030 4.129 4.170 -0.119 0.000 0.260 310 I C 2.609 178.614 176.117 -0.187 0.000 1.138 310 I CA 0.996 62.162 61.300 -0.222 0.000 1.461 310 I CB -0.878 37.100 38.000 -0.036 0.000 1.128 310 I HN 0.190 nan 8.210 nan 0.000 0.438 311 G N -0.121 108.623 108.800 -0.094 0.000 2.448 311 G HA2 -0.175 3.714 3.960 -0.119 0.000 0.218 311 G HA3 -0.175 3.714 3.960 -0.119 0.000 0.218 311 G C 0.979 175.837 174.900 -0.070 0.000 1.135 311 G CA 0.314 45.374 45.100 -0.066 0.000 0.784 311 G HN 0.322 nan 8.290 nan 0.000 0.543 312 K N -1.903 118.395 120.400 -0.170 0.000 3.230 312 K HA -0.249 4.000 4.320 -0.119 0.000 0.285 312 K C 0.746 177.243 176.600 -0.172 0.000 1.196 312 K CA 0.972 57.132 56.287 -0.212 0.000 0.838 312 K CB -1.835 30.545 32.500 -0.199 0.000 1.262 312 K HN 0.781 nan 8.250 nan 0.000 0.492 313 Y N -3.121 117.054 120.300 -0.208 0.000 2.444 313 Y HA 0.522 4.997 4.550 -0.125 0.000 0.249 313 Y C 0.406 176.190 175.900 -0.193 0.000 1.134 313 Y CA -0.118 57.858 58.100 -0.207 0.000 1.261 313 Y CB 0.909 39.223 38.460 -0.242 0.000 1.143 313 Y HN 0.000 nan 8.280 nan 0.000 0.523 314 S N 0.192 115.470 115.700 -0.702 0.000 2.547 314 S HA 0.556 4.955 4.470 -0.119 0.000 0.270 314 S C -1.225 173.148 174.600 -0.379 0.000 1.150 314 S CA -0.075 57.819 58.200 -0.510 0.000 0.850 314 S CB 1.004 63.698 63.200 -0.843 0.000 1.118 314 S HN 0.544 nan 8.310 nan 0.000 0.461 315 E N 2.469 122.555 120.200 -0.190 0.000 2.290 315 E HA 0.529 4.807 4.350 -0.119 0.000 0.277 315 E C -2.833 173.717 176.600 -0.083 0.000 1.035 315 E CA -1.711 54.625 56.400 -0.107 0.000 0.873 315 E CB -0.519 29.153 29.700 -0.046 0.000 1.029 315 E HN 0.517 nan 8.360 nan 0.000 0.419 316 P HA -0.005 nan 4.420 nan 0.000 0.264 316 P C 0.498 177.821 177.300 0.039 0.000 1.183 316 P CA -0.425 62.686 63.100 0.018 0.000 0.763 316 P CB 0.666 32.397 31.700 0.052 0.000 0.807 317 L N 2.607 123.894 121.223 0.107 0.000 2.083 317 L HA -0.152 4.117 4.340 -0.119 0.000 0.209 317 L C 1.954 178.829 176.870 0.009 0.000 1.083 317 L CA 2.132 57.036 54.840 0.108 0.000 0.752 317 L CB -1.740 40.468 42.059 0.248 0.000 0.899 317 L HN 0.393 nan 8.230 nan 0.000 0.433 318 S N -1.592 114.102 115.700 -0.010 0.000 2.631 318 S HA 0.114 4.513 4.470 -0.119 0.000 0.217 318 S C 0.652 175.188 174.600 -0.107 0.000 0.958 318 S CA -0.472 57.634 58.200 -0.156 0.000 0.920 318 S CB -0.513 62.557 63.200 -0.217 0.000 0.776 318 S HN 0.026 nan 8.310 nan 0.000 0.517 319 L N 3.689 124.870 121.223 -0.070 0.000 2.584 319 L HA 0.181 4.449 4.340 -0.119 0.000 0.272 319 L C 0.698 177.524 176.870 -0.072 0.000 1.195 319 L CA 0.588 55.384 54.840 -0.073 0.000 0.920 319 L CB -1.181 40.850 42.059 -0.047 0.000 1.173 319 L HN 0.357 nan 8.230 nan 0.000 0.489 320 N N 2.076 120.734 118.700 -0.070 0.000 2.782 320 N HA -0.222 4.446 4.740 -0.119 0.000 0.251 320 N C -0.281 175.183 175.510 -0.075 0.000 1.101 320 N CA 0.948 53.964 53.050 -0.057 0.000 0.764 320 N CB -0.584 37.875 38.487 -0.047 0.000 1.122 320 N HN 0.628 nan 8.380 nan 0.000 0.561 321 K N 0.063 120.403 120.400 -0.100 0.000 2.525 321 K HA 0.378 4.627 4.320 -0.119 0.000 0.254 321 K C -0.456 176.045 176.600 -0.165 0.000 0.934 321 K CA -0.586 55.619 56.287 -0.135 0.000 0.802 321 K CB 2.635 35.041 32.500 -0.158 0.000 1.295 321 K HN 0.040 nan 8.250 nan 0.000 0.433 322 R N 3.556 123.966 120.500 -0.150 0.000 2.255 322 R HA 0.440 4.708 4.340 -0.119 0.000 0.326 322 R C -0.975 175.212 176.300 -0.187 0.000 0.986 322 R CA -0.352 55.660 56.100 -0.147 0.000 0.847 322 R CB 0.498 30.760 30.300 -0.063 0.000 1.111 322 R HN 0.540 nan 8.270 nan 0.000 0.452 323 I N 3.358 123.736 120.570 -0.319 0.000 2.378 323 I HA 0.394 4.492 4.170 -0.119 0.000 0.291 323 I C 0.450 176.568 176.117 0.002 0.000 0.992 323 I CA -0.767 60.387 61.300 -0.244 0.000 1.154 323 I CB 2.198 39.876 38.000 -0.536 0.000 1.315 323 I HN 0.712 nan 8.210 nan 0.000 0.448 324 G N 7.059 115.967 108.800 0.180 0.000 2.416 324 G HA2 0.754 4.643 3.960 -0.119 0.000 0.324 324 G HA3 0.754 4.643 3.960 -0.119 0.000 0.324 324 G C -0.790 174.389 174.900 0.464 0.000 1.194 324 G CA -0.426 44.824 45.100 0.249 0.000 0.922 324 G HN 0.483 nan 8.290 nan 0.000 0.467 325 I N 1.977 122.765 120.570 0.363 0.000 2.418 325 I HA 0.294 4.393 4.170 -0.119 0.000 0.287 325 I C -0.155 176.209 176.117 0.412 0.000 1.008 325 I CA -0.767 60.803 61.300 0.450 0.000 1.104 325 I CB 1.779 39.961 38.000 0.303 0.000 1.264 325 I HN 0.385 nan 8.210 nan 0.000 0.438 326 W N 3.935 125.299 121.300 0.106 0.000 2.237 326 W HA 0.125 4.707 4.660 -0.130 0.000 0.335 326 W C 1.146 177.719 176.519 0.090 0.000 1.230 326 W CA -0.367 57.033 57.345 0.092 0.000 1.253 326 W CB 1.510 31.013 29.460 0.071 0.000 1.129 326 W HN 0.598 nan 8.180 nan 0.000 0.590 327 S N -1.149 114.718 115.700 0.279 0.000 2.526 327 S HA -0.095 4.303 4.470 -0.119 0.000 0.220 327 S C 0.464 175.176 174.600 0.186 0.000 1.017 327 S CA 0.316 58.643 58.200 0.212 0.000 0.930 327 S CB -0.046 63.277 63.200 0.205 0.000 0.856 327 S HN 0.546 nan 8.310 nan 0.000 0.497 328 D N 1.262 121.782 120.400 0.200 0.000 2.431 328 D HA 0.194 4.763 4.640 -0.119 0.000 0.213 328 D C 0.343 176.732 176.300 0.148 0.000 1.130 328 D CA -0.273 53.814 54.000 0.145 0.000 0.834 328 D CB -0.138 40.723 40.800 0.102 0.000 0.985 328 D HN 0.774 nan 8.370 nan 0.000 0.504 329 E N -0.469 119.843 120.200 0.185 0.000 2.437 329 E HA 0.366 4.645 4.350 -0.119 0.000 0.280 329 E C -1.122 175.534 176.600 0.093 0.000 1.044 329 E CA -1.084 55.376 56.400 0.100 0.000 0.826 329 E CB 0.862 30.586 29.700 0.039 0.000 1.358 329 E HN -0.079 nan 8.360 nan 0.000 0.459 330 I N 1.434 122.021 120.570 0.028 0.000 2.294 330 I HA 0.311 4.409 4.170 -0.119 0.000 0.295 330 I C -0.243 175.847 176.117 -0.045 0.000 1.098 330 I CA -0.045 61.270 61.300 0.026 0.000 1.277 330 I CB 0.135 38.146 38.000 0.019 0.000 1.434 330 I HN 0.402 nan 8.210 nan 0.000 0.498 331 K N 7.187 127.569 120.400 -0.030 0.000 2.587 331 K HA 0.520 4.768 4.320 -0.119 0.000 0.256 331 K C -1.781 174.827 176.600 0.014 0.000 0.974 331 K CA -0.485 55.677 56.287 -0.208 0.000 0.855 331 K CB 1.877 33.953 32.500 -0.706 0.000 1.292 331 K HN 0.442 nan 8.250 nan 0.000 0.444 332 I N 3.029 123.620 120.570 0.035 0.000 2.569 332 I HA 0.394 4.492 4.170 -0.119 0.000 0.296 332 I C -0.888 175.332 176.117 0.171 0.000 1.028 332 I CA -0.940 60.487 61.300 0.211 0.000 1.082 332 I CB 1.987 40.094 38.000 0.178 0.000 1.264 332 I HN 0.734 nan 8.210 nan 0.000 0.429 333 H N 3.466 122.658 119.070 0.204 0.000 2.974 333 H HA 0.516 4.999 4.556 -0.121 0.000 0.366 333 H C -1.172 174.246 175.328 0.151 0.000 1.155 333 H CA -0.525 55.604 56.048 0.134 0.000 1.186 333 H CB 1.839 31.684 29.762 0.139 0.000 1.799 333 H HN 0.544 nan 8.280 nan 0.000 0.541 334 S N 3.375 118.785 115.700 -0.483 0.000 2.501 334 S HA 0.383 4.782 4.470 -0.119 0.000 0.301 334 S C -0.497 173.807 174.600 -0.494 0.000 1.096 334 S CA -1.077 56.906 58.200 -0.362 0.000 1.063 334 S CB 2.073 65.139 63.200 -0.224 0.000 1.042 334 S HN 0.711 nan 8.310 nan 0.000 0.494 335 Q N 1.439 121.102 119.800 -0.229 0.000 2.290 335 Q HA 0.322 4.591 4.340 -0.119 0.000 0.259 335 Q C -0.656 175.269 176.000 -0.125 0.000 0.941 335 Q CA -0.537 55.185 55.803 -0.134 0.000 0.912 335 Q CB 0.833 29.534 28.738 -0.061 0.000 1.244 335 Q HN 0.744 nan 8.270 nan 0.000 0.441 336 N N 3.677 122.317 118.700 -0.099 0.000 2.440 336 N HA -0.011 4.657 4.740 -0.119 0.000 0.265 336 N C -0.569 174.892 175.510 -0.081 0.000 1.239 336 N CA 0.903 53.904 53.050 -0.081 0.000 0.909 336 N CB 0.408 38.860 38.487 -0.057 0.000 1.066 336 N HN 0.670 nan 8.380 nan 0.000 0.474 337 M N 2.334 121.887 119.600 -0.077 0.000 3.181 337 M HA 0.253 4.662 4.480 -0.119 0.000 0.422 337 M C 0.520 176.795 176.300 -0.043 0.000 1.481 337 M CA -0.559 54.696 55.300 -0.075 0.000 0.783 337 M CB 0.844 33.392 32.600 -0.087 0.000 1.437 337 M HN 0.554 nan 8.290 nan 0.000 0.505 338 G N 0.785 109.562 108.800 -0.038 0.000 2.616 338 G HA2 0.348 4.237 3.960 -0.119 0.000 0.268 338 G HA3 0.348 4.237 3.960 -0.119 0.000 0.268 338 G C -0.339 174.555 174.900 -0.010 0.000 1.213 338 G CA -0.467 44.619 45.100 -0.023 0.000 0.926 338 G HN 0.445 nan 8.290 nan 0.000 0.523 339 R N -0.229 120.271 120.500 0.000 0.000 2.449 339 R HA 0.265 4.534 4.340 -0.119 0.000 0.296 339 R C -0.082 176.220 176.300 0.003 0.000 1.047 339 R CA 0.084 56.191 56.100 0.012 0.000 1.018 339 R CB 0.324 30.634 30.300 0.016 0.000 0.962 339 R HN 0.358 nan 8.270 nan 0.000 0.428 340 S N 5.210 120.912 115.700 0.004 0.000 2.433 340 S HA 0.342 4.740 4.470 -0.119 0.000 0.310 340 S C -1.550 173.053 174.600 0.004 0.000 1.097 340 S CA -1.865 56.335 58.200 -0.001 0.000 1.103 340 S CB 1.443 64.638 63.200 -0.007 0.000 0.992 340 S HN 0.580 nan 8.310 nan 0.000 0.469 341 P HA -0.013 nan 4.420 nan 0.000 0.223 341 P C 1.148 178.449 177.300 0.002 0.000 1.151 341 P CA 0.586 63.688 63.100 0.004 0.000 0.787 341 P CB 0.149 31.849 31.700 0.001 0.000 0.788 342 V N -0.066 119.848 119.914 -0.000 0.000 3.461 342 V HA -0.029 4.020 4.120 -0.119 0.000 0.267 342 V C 1.661 177.754 176.094 -0.001 0.000 1.186 342 V CA 0.070 62.369 62.300 -0.002 0.000 1.154 342 V CB -0.925 30.896 31.823 -0.004 0.000 0.802 342 V HN 0.225 nan 8.190 nan 0.000 0.474 343 C N 0.330 119.631 119.300 0.001 0.000 2.597 343 C HA 0.001 4.390 4.460 -0.119 0.000 0.412 343 C C 2.724 177.715 174.990 0.002 0.000 1.348 343 C CA 0.992 60.011 59.018 0.001 0.000 1.769 343 C CB 0.392 28.135 27.740 0.006 0.000 2.641 343 C HN 0.573 nan 8.230 nan 0.000 0.612 344 S N 2.867 118.567 115.700 0.000 0.000 2.406 344 S HA -0.074 4.324 4.470 -0.119 0.000 0.228 344 S C 1.320 175.920 174.600 0.000 0.000 1.020 344 S CA 1.941 60.140 58.200 -0.000 0.000 0.965 344 S CB -0.031 63.168 63.200 -0.001 0.000 0.798 344 S HN 0.776 nan 8.310 nan 0.000 0.488 345 V N 1.084 121.000 119.914 0.004 0.000 2.490 345 V HA 0.020 4.069 4.120 -0.119 0.000 0.238 345 V C 2.490 178.587 176.094 0.004 0.000 1.056 345 V CA 1.307 63.608 62.300 0.002 0.000 1.075 345 V CB -0.247 31.578 31.823 0.004 0.000 0.746 345 V HN 0.866 nan 8.190 nan 0.000 0.479 346 C N 0.088 119.396 119.300 0.013 0.000 2.906 346 C HA 0.635 5.024 4.460 -0.119 0.000 0.274 346 C C 1.330 176.339 174.990 0.031 0.000 1.257 346 C CA -0.586 58.451 59.018 0.033 0.000 1.695 346 C CB -1.583 26.199 27.740 0.069 0.000 1.958 346 C HN 0.370 nan 8.230 nan 0.000 0.619 347 G N 0.292 109.102 108.800 0.018 0.000 2.525 347 G HA2 0.457 4.346 3.960 -0.119 0.000 0.287 347 G HA3 0.457 4.346 3.960 -0.119 0.000 0.287 347 G C 0.364 175.270 174.900 0.009 0.000 1.350 347 G CA 0.220 45.328 45.100 0.014 0.000 1.039 347 G HN 1.143 nan 8.290 nan 0.000 0.513 348 N N 0.000 118.704 118.700 0.006 0.000 1.763 348 N HA 0.000 4.669 4.740 -0.119 0.000 0.220 348 N CA 0.000 53.052 53.050 0.003 0.000 0.885 348 N CB 0.000 38.487 38.487 0.001 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667