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 3h9g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADLYXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 D N 3.219 123.623 120.400 0.007 0.000 2.339 2 D HA 0.428 5.046 4.640 -0.036 0.000 0.245 2 D C -1.183 175.099 176.300 -0.031 0.000 1.115 2 D CA 0.712 54.776 54.000 0.107 0.000 0.917 2 D CB 0.653 41.509 40.800 0.093 0.000 1.192 2 D HN 0.579 nan 8.370 nan 0.000 0.428 3 Y N 0.195 120.658 120.300 0.271 0.000 2.524 3 Y HA 0.546 5.074 4.550 -0.037 0.000 0.344 3 Y C 0.072 176.123 175.900 0.251 0.000 1.012 3 Y CA -0.890 57.312 58.100 0.170 0.000 1.068 3 Y CB 1.910 40.395 38.460 0.041 0.000 1.249 3 Y HN 0.176 nan 8.280 nan 0.000 0.468 4 I N 2.621 123.340 120.570 0.248 0.000 2.647 4 I HA 0.367 4.516 4.170 -0.036 0.000 0.295 4 I C -1.541 174.650 176.117 0.124 0.000 1.078 4 I CA -1.216 60.212 61.300 0.214 0.000 1.048 4 I CB 1.525 39.606 38.000 0.136 0.000 1.239 4 I HN 0.532 nan 8.210 nan 0.000 0.421 5 L N 6.741 128.040 121.223 0.126 0.000 2.410 5 L HA 0.417 4.735 4.340 -0.036 0.000 0.273 5 L C 0.601 177.421 176.870 -0.084 0.000 1.144 5 L CA 0.468 55.322 54.840 0.024 0.000 0.863 5 L CB 0.692 42.781 42.059 0.050 0.000 1.140 5 L HN 0.660 nan 8.230 nan 0.000 0.463 6 G N 4.599 113.255 108.800 -0.240 0.000 2.432 6 G HA2 0.077 4.015 3.960 -0.036 0.000 0.239 6 G HA3 0.077 4.015 3.960 -0.036 0.000 0.239 6 G C 0.719 175.233 174.900 -0.644 0.000 1.291 6 G CA -0.475 44.245 45.100 -0.634 0.000 0.863 6 G HN 0.767 nan 8.290 nan 0.000 0.560 7 R N 1.268 121.531 120.500 -0.395 0.000 2.189 7 R HA -0.094 4.225 4.340 -0.036 0.000 0.218 7 R C 1.736 177.953 176.300 -0.138 0.000 1.074 7 R CA 1.092 57.090 56.100 -0.170 0.000 0.991 7 R CB -0.212 30.083 30.300 -0.008 0.000 0.883 7 R HN 0.922 nan 8.270 nan 0.000 0.457 8 Y N 0.170 120.503 120.300 0.054 0.000 2.632 8 Y HA 0.079 4.609 4.550 -0.034 0.000 0.301 8 Y C 1.025 176.931 175.900 0.010 0.000 1.172 8 Y CA -0.792 57.334 58.100 0.044 0.000 1.328 8 Y CB -0.929 37.568 38.460 0.063 0.000 1.016 8 Y HN -0.242 nan 8.280 nan 0.000 0.529 9 V N 1.357 121.138 119.914 -0.221 0.000 2.649 9 V HA 0.519 4.617 4.120 -0.036 0.000 0.292 9 V C -0.312 175.711 176.094 -0.119 0.000 1.055 9 V CA -1.325 60.856 62.300 -0.198 0.000 1.023 9 V CB 1.205 32.835 31.823 -0.323 0.000 0.992 9 V HN 0.472 nan 8.190 nan 0.000 0.480 10 K N 5.565 125.896 120.400 -0.115 0.000 2.536 10 K HA 0.828 5.127 4.320 -0.036 0.000 0.269 10 K C -1.213 175.373 176.600 -0.024 0.000 0.965 10 K CA -1.007 55.255 56.287 -0.043 0.000 0.860 10 K CB 2.463 34.964 32.500 0.001 0.000 1.423 10 K HN 0.858 nan 8.250 nan 0.000 0.438 11 I N -2.666 117.938 120.570 0.057 0.000 3.174 11 I HA 0.897 5.045 4.170 -0.036 0.000 0.313 11 I C -1.642 174.612 176.117 0.228 0.000 1.155 11 I CA -0.969 60.437 61.300 0.177 0.000 0.977 11 I CB 1.473 39.613 38.000 0.233 0.000 1.248 11 I HN 0.950 nan 8.210 nan 0.000 0.453 12 A N 3.065 126.073 122.820 0.314 0.000 2.555 12 A HA 0.585 4.883 4.320 -0.036 0.000 0.297 12 A C -0.750 176.865 177.584 0.052 0.000 1.060 12 A CA -0.767 51.393 52.037 0.206 0.000 0.710 12 A CB 1.418 20.478 19.000 0.099 0.000 1.282 12 A HN 0.728 nan 8.150 nan 0.000 0.399 13 R N 0.673 121.157 120.500 -0.026 0.000 2.538 13 R HA 0.242 4.560 4.340 -0.036 0.000 0.282 13 R C -1.498 174.749 176.300 -0.088 0.000 1.009 13 R CA 0.796 56.718 56.100 -0.297 0.000 1.063 13 R CB 0.230 30.467 30.300 -0.105 0.000 0.945 13 R HN 0.727 nan 8.270 nan 0.000 0.414 14 Y N 1.631 121.746 120.300 -0.308 0.000 2.390 14 Y HA 0.256 4.785 4.550 -0.034 0.000 0.324 14 Y C 0.397 176.262 175.900 -0.058 0.000 1.151 14 Y CA 0.644 58.649 58.100 -0.157 0.000 1.053 14 Y CB 1.232 39.616 38.460 -0.127 0.000 1.277 14 Y HN 0.926 nan 8.280 nan 0.000 0.432 15 G N 2.737 111.220 108.800 -0.527 0.000 2.611 15 G HA2 -0.398 3.541 3.960 -0.036 0.000 0.301 15 G HA3 -0.398 3.541 3.960 -0.036 0.000 0.301 15 G C 1.205 176.069 174.900 -0.061 0.000 1.233 15 G CA 1.139 46.043 45.100 -0.326 0.000 0.993 15 G HN 1.624 nan 8.290 nan 0.000 0.553 16 S N -0.058 115.701 115.700 0.098 0.000 2.423 16 S HA 0.338 4.787 4.470 -0.036 0.000 0.231 16 S C 1.735 176.309 174.600 -0.044 0.000 1.014 16 S CA 1.744 59.959 58.200 0.025 0.000 0.965 16 S CB -0.050 63.173 63.200 0.038 0.000 0.785 16 S HN 2.133 nan 8.310 nan 0.000 0.495 17 G N 0.083 108.834 108.800 -0.083 0.000 2.830 17 G HA2 0.634 4.572 3.960 -0.036 0.000 0.177 17 G HA3 0.634 4.572 3.960 -0.036 0.000 0.177 17 G C 0.024 174.496 174.900 -0.713 0.000 1.649 17 G CA 0.036 44.963 45.100 -0.288 0.000 0.867 17 G HN 1.022 nan 8.290 nan 0.000 0.780 18 G N -1.163 107.116 108.800 -0.869 0.000 2.451 18 G HA2 0.504 4.443 3.960 -0.036 0.000 0.292 18 G HA3 0.504 4.443 3.960 -0.036 0.000 0.292 18 G C -1.895 172.805 174.900 -0.333 0.000 1.427 18 G CA -0.820 43.613 45.100 -1.113 0.000 0.792 18 G HN 0.522 nan 8.290 nan 0.000 0.498 19 L N 0.169 121.382 121.223 -0.016 0.000 2.309 19 L HA 0.675 4.994 4.340 -0.036 0.000 0.282 19 L C -0.268 176.789 176.870 0.313 0.000 1.036 19 L CA -1.117 53.816 54.840 0.156 0.000 0.806 19 L CB 1.921 43.980 42.059 0.001 0.000 1.220 19 L HN 0.256 nan 8.230 nan 0.000 0.429 20 V N 2.073 122.153 119.914 0.277 0.000 2.378 20 V HA 0.869 4.967 4.120 -0.036 0.000 0.288 20 V C 0.406 176.455 176.094 -0.076 0.000 1.016 20 V CA -0.343 62.053 62.300 0.161 0.000 0.840 20 V CB 0.778 32.804 31.823 0.338 0.000 0.994 20 V HN 1.024 nan 8.190 nan 0.000 0.431 21 G N 3.476 112.095 108.800 -0.302 0.000 2.663 21 G HA2 0.386 4.325 3.960 -0.036 0.000 0.686 21 G HA3 0.386 4.325 3.960 -0.036 0.000 0.686 21 G C -0.230 174.633 174.900 -0.061 0.000 1.288 21 G CA -0.364 44.497 45.100 -0.398 0.000 0.836 21 G HN 1.377 nan 8.290 nan 0.000 0.584 22 G N -0.885 107.928 108.800 0.023 0.000 2.524 22 G HA2 0.983 4.921 3.960 -0.036 0.000 0.310 22 G HA3 0.983 4.921 3.960 -0.036 0.000 0.310 22 G C 0.789 175.745 174.900 0.093 0.000 1.279 22 G CA 1.307 46.442 45.100 0.059 0.000 0.974 22 G HN 2.686 nan 8.290 nan 0.000 0.484 23 G N 0.526 109.370 108.800 0.074 0.000 2.498 23 G HA2 0.172 4.111 3.960 -0.036 0.000 0.245 23 G HA3 0.172 4.111 3.960 -0.036 0.000 0.245 23 G C 1.432 176.382 174.900 0.084 0.000 1.204 23 G CA 0.586 45.734 45.100 0.080 0.000 0.933 23 G HN 1.859 nan 8.290 nan 0.000 0.574 24 G N -0.160 108.692 108.800 0.087 0.000 2.475 24 G HA2 -0.091 3.847 3.960 -0.036 0.000 0.220 24 G HA3 -0.091 3.847 3.960 -0.036 0.000 0.220 24 G C 1.426 176.377 174.900 0.085 0.000 1.125 24 G CA 1.738 46.889 45.100 0.085 0.000 0.755 24 G HN 0.708 nan 8.290 nan 0.000 0.565 25 K N 0.748 121.212 120.400 0.105 0.000 2.404 25 K HA 0.089 4.387 4.320 -0.036 0.000 0.194 25 K C 0.698 177.456 176.600 0.264 0.000 1.023 25 K CA -0.257 56.117 56.287 0.144 0.000 1.094 25 K CB 0.325 32.916 32.500 0.150 0.000 0.841 25 K HN 0.503 nan 8.250 nan 0.000 0.523 26 E N 2.316 122.632 120.200 0.193 0.000 2.558 26 E HA -0.106 4.223 4.350 -0.036 0.000 0.255 26 E C -0.779 175.935 176.600 0.190 0.000 0.968 26 E CA 0.601 57.101 56.400 0.168 0.000 0.939 26 E CB 0.428 30.175 29.700 0.079 0.000 0.921 26 E HN 0.088 nan 8.360 nan 0.000 0.477 27 Q N 3.686 123.639 119.800 0.254 0.000 2.310 27 Q HA 0.115 4.433 4.340 -0.036 0.000 0.270 27 Q C -1.433 174.732 176.000 0.275 0.000 1.025 27 Q CA -0.850 55.123 55.803 0.283 0.000 0.772 27 Q CB 1.581 30.570 28.738 0.417 0.000 1.253 27 Q HN 0.570 nan 8.270 nan 0.000 0.450 28 Y N 3.180 123.538 120.300 0.097 0.000 2.531 28 Y HA 0.196 4.725 4.550 -0.036 0.000 0.347 28 Y C -0.832 175.121 175.900 0.087 0.000 1.024 28 Y CA -0.268 57.875 58.100 0.070 0.000 1.306 28 Y CB 0.491 38.998 38.460 0.078 0.000 1.149 28 Y HN 0.312 nan 8.280 nan 0.000 0.527 29 V N 7.505 127.250 119.914 -0.282 0.000 2.364 29 V HA 0.299 4.397 4.120 -0.036 0.000 0.272 29 V C 0.912 176.588 176.094 -0.696 0.000 1.036 29 V CA 0.565 62.664 62.300 -0.335 0.000 0.880 29 V CB 0.328 32.130 31.823 -0.034 0.000 0.991 29 V HN 0.954 nan 8.190 nan 0.000 0.460 30 E N 3.831 123.622 120.200 -0.682 0.000 2.076 30 E HA -0.107 4.221 4.350 -0.036 0.000 0.190 30 E C 1.198 177.650 176.600 -0.247 0.000 0.979 30 E CA 0.758 56.804 56.400 -0.589 0.000 0.807 30 E CB -0.173 29.337 29.700 -0.317 0.000 0.761 30 E HN 0.708 nan 8.360 nan 0.000 0.454 31 N N 1.022 119.629 118.700 -0.154 0.000 2.400 31 N HA 0.063 4.781 4.740 -0.036 0.000 0.267 31 N C 0.996 176.507 175.510 0.001 0.000 1.208 31 N CA -0.133 52.880 53.050 -0.062 0.000 0.951 31 N CB 0.728 39.186 38.487 -0.048 0.000 1.227 31 N HN 0.264 nan 8.380 nan 0.000 0.488 32 L N 6.630 127.868 121.223 0.025 0.000 2.043 32 L HA -0.212 4.106 4.340 -0.036 0.000 0.212 32 L C 2.524 179.488 176.870 0.157 0.000 1.075 32 L CA 1.971 56.884 54.840 0.121 0.000 0.752 32 L CB -0.673 41.435 42.059 0.083 0.000 0.891 32 L HN 0.540 nan 8.230 nan 0.000 0.432 33 V N -0.743 119.215 119.914 0.075 0.000 2.252 33 V HA -0.309 3.790 4.120 -0.036 0.000 0.249 33 V C 2.528 178.641 176.094 0.031 0.000 1.056 33 V CA 2.864 65.192 62.300 0.046 0.000 1.022 33 V CB -0.988 30.847 31.823 0.020 0.000 0.641 33 V HN 0.512 nan 8.190 nan 0.000 0.445 34 L N -1.348 119.886 121.223 0.018 0.000 2.046 34 L HA -0.135 4.183 4.340 -0.036 0.000 0.208 34 L C 2.282 179.141 176.870 -0.018 0.000 1.077 34 L CA 2.601 57.426 54.840 -0.026 0.000 0.747 34 L CB -0.814 41.206 42.059 -0.065 0.000 0.896 34 L HN 0.707 nan 8.230 nan 0.000 0.432 35 W N 0.964 122.188 121.300 -0.126 0.000 2.338 35 W HA -0.207 4.431 4.660 -0.037 0.000 0.304 35 W C 2.339 178.819 176.519 -0.064 0.000 1.212 35 W CA 2.198 59.478 57.345 -0.109 0.000 1.264 35 W CB -0.124 29.288 29.460 -0.079 0.000 1.142 35 W HN 0.271 nan 8.180 nan 0.000 0.512 36 E N -0.407 119.735 120.200 -0.096 0.000 2.106 36 E HA -0.211 4.118 4.350 -0.036 0.000 0.192 36 E C 1.880 178.347 176.600 -0.222 0.000 0.984 36 E CA 1.189 57.443 56.400 -0.244 0.000 0.806 36 E CB -0.379 29.295 29.700 -0.044 0.000 0.750 36 E HN 0.225 nan 8.360 nan 0.000 0.458 37 N N 0.682 119.305 118.700 -0.128 0.000 2.309 37 N HA -0.093 4.625 4.740 -0.036 0.000 0.182 37 N C 1.741 177.187 175.510 -0.107 0.000 1.018 37 N CA 0.763 53.763 53.050 -0.084 0.000 0.876 37 N CB -0.002 38.462 38.487 -0.038 0.000 0.972 37 N HN 0.210 nan 8.380 nan 0.000 0.434 38 I N 1.001 121.459 120.570 -0.187 0.000 2.286 38 I HA -0.191 3.957 4.170 -0.036 0.000 0.245 38 I C 2.267 178.289 176.117 -0.158 0.000 1.104 38 I CA 0.652 61.854 61.300 -0.164 0.000 1.397 38 I CB -0.224 37.651 38.000 -0.209 0.000 1.072 38 I HN 0.089 nan 8.210 nan 0.000 0.417 39 I N -0.358 120.019 120.570 -0.320 0.000 2.252 39 I HA -0.242 3.906 4.170 -0.036 0.000 0.245 39 I C 2.357 178.418 176.117 -0.093 0.000 1.102 39 I CA 1.598 62.739 61.300 -0.266 0.000 1.385 39 I CB -0.432 37.277 38.000 -0.485 0.000 1.064 39 I HN 0.032 nan 8.210 nan 0.000 0.414 40 K N 0.815 121.154 120.400 -0.102 0.000 2.063 40 K HA -0.119 4.180 4.320 -0.036 0.000 0.208 40 K C 2.094 178.773 176.600 0.133 0.000 1.048 40 K CA 2.280 58.563 56.287 -0.007 0.000 0.928 40 K CB -0.386 32.101 32.500 -0.022 0.000 0.713 40 K HN 0.463 nan 8.250 nan 0.000 0.442 41 T N 0.872 115.498 114.554 0.120 0.000 2.737 41 T HA -0.110 4.218 4.350 -0.036 0.000 0.265 41 T C 2.004 176.887 174.700 0.305 0.000 1.038 41 T CA 1.300 63.515 62.100 0.191 0.000 1.144 41 T CB -0.234 68.615 68.868 -0.032 0.000 0.866 41 T HN 0.308 nan 8.240 nan 0.000 0.434 42 A N 0.556 123.502 122.820 0.209 0.000 1.933 42 A HA -0.100 4.199 4.320 -0.036 0.000 0.218 42 A C 2.071 179.813 177.584 0.263 0.000 1.175 42 A CA 1.361 53.540 52.037 0.235 0.000 0.628 42 A CB -1.083 17.977 19.000 0.100 0.000 0.814 42 A HN 0.567 nan 8.150 nan 0.000 0.444 43 Y N 0.246 120.590 120.300 0.073 0.000 2.315 43 Y HA -0.281 4.247 4.550 -0.037 0.000 0.288 43 Y C 2.284 178.195 175.900 0.019 0.000 1.154 43 Y CA 1.422 59.541 58.100 0.031 0.000 1.229 43 Y CB -0.512 37.944 38.460 -0.006 0.000 0.980 43 Y HN 0.407 nan 8.280 nan 0.000 0.540 44 C N -0.615 118.725 119.300 0.067 0.000 2.472 44 C HA -0.005 4.434 4.460 -0.036 0.000 0.278 44 C C 1.745 176.488 174.990 -0.412 0.000 1.447 44 C CA 0.467 59.360 59.018 -0.209 0.000 1.773 44 C CB -1.898 25.677 27.740 -0.275 0.000 1.793 44 C HN 0.491 nan 8.230 nan 0.000 0.544 45 F N -0.665 119.302 119.950 0.029 0.000 2.706 45 F HA 0.345 4.851 4.527 -0.036 0.000 0.313 45 F C 1.756 177.554 175.800 -0.003 0.000 1.096 45 F CA -0.265 57.766 58.000 0.052 0.000 1.219 45 F CB -0.477 38.586 39.000 0.105 0.000 1.051 45 F HN 0.075 nan 8.300 nan 0.000 0.568 46 I N 0.168 120.765 120.570 0.044 0.000 2.145 46 I HA -0.241 3.907 4.170 -0.036 0.000 0.244 46 I C 1.218 177.330 176.117 -0.008 0.000 1.075 46 I CA 1.545 62.830 61.300 -0.025 0.000 1.332 46 I CB -0.628 37.281 38.000 -0.151 0.000 1.033 46 I HN 0.113 nan 8.210 nan 0.000 0.410 47 T N -0.636 113.895 114.554 -0.038 0.000 2.829 47 T HA 0.384 4.713 4.350 -0.036 0.000 0.282 47 T C -2.453 172.273 174.700 0.043 0.000 0.990 47 T CA -2.239 59.857 62.100 -0.006 0.000 1.028 47 T CB 1.264 70.108 68.868 -0.040 0.000 0.951 47 T HN -0.106 nan 8.240 nan 0.000 0.460 48 P HA 0.173 nan 4.420 nan 0.000 0.263 48 P C -0.438 176.940 177.300 0.131 0.000 1.175 48 P CA 0.113 63.305 63.100 0.153 0.000 0.761 48 P CB 0.586 32.352 31.700 0.110 0.000 0.794 49 S N 1.258 117.105 115.700 0.246 0.000 2.541 49 S HA 0.483 4.931 4.470 -0.036 0.000 0.271 49 S C -0.391 174.432 174.600 0.372 0.000 1.133 49 S CA -0.574 57.709 58.200 0.138 0.000 0.876 49 S CB 0.988 64.060 63.200 -0.213 0.000 1.105 49 S HN 0.505 nan 8.310 nan 0.000 0.470 50 S N 3.217 119.066 115.700 0.249 0.000 2.614 50 S HA 0.277 4.725 4.470 -0.036 0.000 0.265 50 S C 0.945 175.775 174.600 0.383 0.000 1.303 50 S CA -0.234 58.172 58.200 0.343 0.000 1.000 50 S CB 0.184 63.503 63.200 0.199 0.000 0.935 50 S HN 0.901 nan 8.310 nan 0.000 0.551 51 Y N 2.415 122.883 120.300 0.279 0.000 2.053 51 Y HA -0.240 4.288 4.550 -0.036 0.000 0.277 51 Y C 2.744 178.663 175.900 0.032 0.000 1.159 51 Y CA 2.922 61.065 58.100 0.072 0.000 1.125 51 Y CB -1.312 37.018 38.460 -0.216 0.000 0.969 51 Y HN 0.919 nan 8.280 nan 0.000 0.492 52 T N -0.813 113.794 114.554 0.089 0.000 2.674 52 T HA -0.206 4.122 4.350 -0.036 0.000 0.265 52 T C 2.153 176.744 174.700 -0.182 0.000 1.039 52 T CA 1.473 63.532 62.100 -0.068 0.000 1.150 52 T CB -1.376 67.520 68.868 0.047 0.000 0.864 52 T HN 0.443 nan 8.240 nan 0.000 0.427 53 A N 2.425 125.187 122.820 -0.097 0.000 1.896 53 A HA 0.004 4.303 4.320 -0.036 0.000 0.220 53 A C 2.820 180.267 177.584 -0.227 0.000 1.206 53 A CA 2.696 54.657 52.037 -0.127 0.000 0.647 53 A CB -1.521 17.438 19.000 -0.068 0.000 0.828 53 A HN 0.798 nan 8.150 nan 0.000 0.455 54 A N -1.133 121.523 122.820 -0.274 0.000 1.969 54 A HA 0.069 4.367 4.320 -0.036 0.000 0.218 54 A C 2.099 179.326 177.584 -0.596 0.000 1.169 54 A CA 1.615 53.442 52.037 -0.349 0.000 0.635 54 A CB -0.529 18.234 19.000 -0.395 0.000 0.810 54 A HN 0.754 nan 8.150 nan 0.000 0.445 55 L N 0.201 120.828 121.223 -0.993 0.000 2.017 55 L HA -0.099 4.219 4.340 -0.036 0.000 0.208 55 L C 2.595 179.038 176.870 -0.712 0.000 1.073 55 L CA 3.016 56.994 54.840 -1.437 0.000 0.745 55 L CB -1.042 40.339 42.059 -1.130 0.000 0.894 55 L HN 0.501 nan 8.230 nan 0.000 0.432 56 E N -1.429 118.511 120.200 -0.434 0.000 2.106 56 E HA -0.185 4.143 4.350 -0.036 0.000 0.192 56 E C 2.033 178.504 176.600 -0.214 0.000 0.984 56 E CA 1.783 58.026 56.400 -0.262 0.000 0.806 56 E CB -1.636 27.955 29.700 -0.182 0.000 0.750 56 E HN 0.671 nan 8.360 nan 0.000 0.458 57 T N 0.415 114.836 114.554 -0.222 0.000 2.788 57 T HA 0.262 4.590 4.350 -0.036 0.000 0.268 57 T C 1.405 176.042 174.700 -0.104 0.000 1.044 57 T CA 0.706 62.721 62.100 -0.143 0.000 1.139 57 T CB -0.311 68.472 68.868 -0.141 0.000 0.867 57 T HN 0.673 nan 8.240 nan 0.000 0.454 58 A N 1.385 124.114 122.820 -0.151 0.000 2.425 58 A HA 0.533 4.832 4.320 -0.036 0.000 0.249 58 A C 0.863 178.407 177.584 -0.068 0.000 1.084 58 A CA 0.131 52.140 52.037 -0.046 0.000 0.781 58 A CB -0.351 18.690 19.000 0.070 0.000 1.019 58 A HN 0.524 nan 8.150 nan 0.000 0.490 59 N N 1.594 120.282 118.700 -0.020 0.000 2.758 59 N HA 0.491 5.209 4.740 -0.036 0.000 0.293 59 N C -0.252 175.251 175.510 -0.012 0.000 1.273 59 N CA 0.382 53.414 53.050 -0.030 0.000 1.022 59 N CB -0.638 37.831 38.487 -0.029 0.000 1.334 59 N HN 0.951 nan 8.380 nan 0.000 0.519 60 I N -4.586 115.983 120.570 -0.001 0.000 2.827 60 I HA 0.692 4.841 4.170 -0.036 0.000 0.298 60 I C -2.929 173.204 176.117 0.026 0.000 1.235 60 I CA -2.524 58.795 61.300 0.032 0.000 1.021 60 I CB 1.895 39.947 38.000 0.087 0.000 1.259 60 I HN -0.182 nan 8.210 nan 0.000 0.427 61 P HA 0.072 nan 4.420 nan 0.000 0.268 61 P C 0.461 177.800 177.300 0.066 0.000 1.208 61 P CA -0.123 62.995 63.100 0.029 0.000 0.777 61 P CB 0.658 32.377 31.700 0.031 0.000 0.875 62 E N 2.360 122.586 120.200 0.043 0.000 2.118 62 E HA -0.240 4.089 4.350 -0.036 0.000 0.195 62 E C 2.019 178.708 176.600 0.149 0.000 0.992 62 E CA 2.088 58.534 56.400 0.078 0.000 0.804 62 E CB -0.126 29.599 29.700 0.043 0.000 0.741 62 E HN 0.459 nan 8.360 nan 0.000 0.458 63 K N 0.983 121.445 120.400 0.104 0.000 2.147 63 K HA -0.171 4.127 4.320 -0.036 0.000 0.205 63 K C 1.653 178.320 176.600 0.112 0.000 1.049 63 K CA 1.970 58.316 56.287 0.099 0.000 0.936 63 K CB -0.679 31.859 32.500 0.063 0.000 0.722 63 K HN 0.158 nan 8.250 nan 0.000 0.446 64 D N -1.159 119.310 120.400 0.116 0.000 2.183 64 D HA 0.067 4.686 4.640 -0.036 0.000 0.205 64 D C 1.584 177.972 176.300 0.146 0.000 0.962 64 D CA 0.590 54.651 54.000 0.102 0.000 0.849 64 D CB -0.201 40.644 40.800 0.075 0.000 0.978 64 D HN 0.421 nan 8.370 nan 0.000 0.488 65 F N 1.035 121.016 119.950 0.053 0.000 2.171 65 F HA -0.182 4.323 4.527 -0.035 0.000 0.300 65 F C 2.409 178.311 175.800 0.170 0.000 1.090 65 F CA 1.077 59.120 58.000 0.071 0.000 1.293 65 F CB -0.156 38.833 39.000 -0.018 0.000 1.013 65 F HN -0.117 nan 8.300 nan 0.000 0.486 66 S N 0.552 116.455 115.700 0.339 0.000 2.351 66 S HA -0.241 4.208 4.470 -0.036 0.000 0.220 66 S C 1.972 176.694 174.600 0.203 0.000 1.035 66 S CA 1.961 60.353 58.200 0.321 0.000 1.031 66 S CB -0.541 62.810 63.200 0.253 0.000 0.928 66 S HN 0.517 nan 8.310 nan 0.000 0.433 67 N N 0.721 119.498 118.700 0.130 0.000 2.166 67 N HA -0.045 4.673 4.740 -0.036 0.000 0.186 67 N C 1.932 177.489 175.510 0.078 0.000 1.019 67 N CA 1.357 54.459 53.050 0.088 0.000 0.856 67 N CB -1.161 37.358 38.487 0.053 0.000 0.993 67 N HN 0.449 nan 8.380 nan 0.000 0.426 68 C N 0.146 119.466 119.300 0.034 0.000 2.466 68 C HA 0.025 4.464 4.460 -0.036 0.000 0.278 68 C C 2.512 177.506 174.990 0.007 0.000 1.288 68 C CA -0.237 58.781 59.018 0.000 0.000 1.722 68 C CB -1.336 26.362 27.740 -0.070 0.000 2.017 68 C HN 0.380 nan 8.230 nan 0.000 0.488 69 F N 2.453 122.249 119.950 -0.256 0.000 2.134 69 F HA -0.128 4.378 4.527 -0.035 0.000 0.299 69 F C 2.609 178.302 175.800 -0.177 0.000 1.097 69 F CA 2.437 60.258 58.000 -0.297 0.000 1.264 69 F CB -0.487 38.332 39.000 -0.303 0.000 1.001 69 F HN 0.141 nan 8.300 nan 0.000 0.479 70 R N 0.387 120.909 120.500 0.036 0.000 2.073 70 R HA -0.205 4.113 4.340 -0.036 0.000 0.234 70 R C 2.160 178.373 176.300 -0.144 0.000 1.134 70 R CA 1.831 57.893 56.100 -0.064 0.000 0.952 70 R CB -2.360 27.966 30.300 0.044 0.000 0.850 70 R HN 0.556 nan 8.270 nan 0.000 0.433 71 F N 1.325 121.168 119.950 -0.177 0.000 2.065 71 F HA -0.177 4.329 4.527 -0.036 0.000 0.298 71 F C 2.157 177.810 175.800 -0.245 0.000 1.112 71 F CA 2.134 60.031 58.000 -0.173 0.000 1.212 71 F CB -0.279 38.673 39.000 -0.078 0.000 0.975 71 F HN 0.144 nan 8.300 nan 0.000 0.476 72 L N 0.168 121.304 121.223 -0.146 0.000 2.046 72 L HA -0.242 4.077 4.340 -0.036 0.000 0.208 72 L C 2.631 179.205 176.870 -0.494 0.000 1.077 72 L CA 1.904 56.603 54.840 -0.235 0.000 0.747 72 L CB -0.763 41.204 42.059 -0.153 0.000 0.896 72 L HN 0.155 nan 8.230 nan 0.000 0.432 73 K N 0.528 120.561 120.400 -0.612 0.000 2.062 73 K HA -0.187 4.111 4.320 -0.036 0.000 0.205 73 K C 2.022 178.267 176.600 -0.591 0.000 1.051 73 K CA 1.499 57.438 56.287 -0.580 0.000 0.941 73 K CB 0.047 32.115 32.500 -0.720 0.000 0.719 73 K HN 0.475 nan 8.250 nan 0.000 0.440 74 E N -0.277 119.546 120.200 -0.629 0.000 2.204 74 E HA -0.160 4.168 4.350 -0.036 0.000 0.194 74 E C 1.058 176.974 176.600 -1.140 0.000 0.989 74 E CA 0.881 56.848 56.400 -0.721 0.000 0.824 74 E CB -0.129 29.291 29.700 -0.466 0.000 0.756 74 E HN 0.222 nan 8.360 nan 0.000 0.477 75 N N 0.120 118.116 118.700 -1.172 0.000 2.336 75 N HA 0.031 4.749 4.740 -0.036 0.000 0.189 75 N C -0.551 174.267 175.510 -1.154 0.000 1.113 75 N CA 0.184 52.411 53.050 -1.373 0.000 0.858 75 N CB 0.134 37.440 38.487 -1.968 0.000 0.970 75 N HN 0.103 nan 8.380 nan 0.000 0.471 76 F N -1.192 118.471 119.950 -0.478 0.000 3.084 76 F HA -0.260 4.244 4.527 -0.037 0.000 0.286 76 F C 0.817 176.640 175.800 0.038 0.000 0.855 76 F CA -0.107 57.781 58.000 -0.185 0.000 1.091 76 F CB -2.791 36.150 39.000 -0.098 0.000 1.177 76 F HN 0.010 nan 8.300 nan 0.000 0.542 77 F N 0.327 120.283 119.950 0.009 0.000 2.186 77 F HA 0.089 4.593 4.527 -0.038 0.000 0.299 77 F C 1.762 177.510 175.800 -0.087 0.000 1.090 77 F CA 0.631 58.621 58.000 -0.017 0.000 1.307 77 F CB -0.403 38.537 39.000 -0.101 0.000 1.019 77 F HN 0.138 nan 8.300 nan 0.000 0.489 78 I N 0.006 120.585 120.570 0.015 0.000 2.404 78 I HA 0.536 4.684 4.170 -0.036 0.000 0.293 78 I C -0.416 175.722 176.117 0.035 0.000 0.992 78 I CA -1.145 60.112 61.300 -0.072 0.000 1.149 78 I CB 1.686 39.454 38.000 -0.387 0.000 1.315 78 I HN -0.036 nan 8.210 nan 0.000 0.446 79 I N 2.584 123.217 120.570 0.106 0.000 2.910 79 I HA 0.720 4.868 4.170 -0.036 0.000 0.310 79 I C -2.664 173.386 176.117 -0.111 0.000 1.043 79 I CA -2.933 58.409 61.300 0.071 0.000 1.053 79 I CB 1.602 39.696 38.000 0.156 0.000 1.242 79 I HN 0.256 nan 8.210 nan 0.000 0.452 80 P HA -0.013 nan 4.420 nan 0.000 0.261 80 P C 0.957 178.026 177.300 -0.385 0.000 1.173 80 P CA 0.553 63.207 63.100 -0.743 0.000 0.760 80 P CB 0.689 31.720 31.700 -1.114 0.000 0.783 81 G N 3.059 111.716 108.800 -0.238 0.000 2.475 81 G HA2 -0.368 3.571 3.960 -0.036 0.000 0.220 81 G HA3 -0.368 3.571 3.960 -0.036 0.000 0.220 81 G C 1.583 176.488 174.900 0.009 0.000 1.125 81 G CA 1.121 46.192 45.100 -0.048 0.000 0.755 81 G HN 0.579 nan 8.290 nan 0.000 0.565 82 E N 0.163 120.359 120.200 -0.008 0.000 2.204 82 E HA -0.118 4.210 4.350 -0.036 0.000 0.195 82 E C 2.028 178.765 176.600 0.228 0.000 0.990 82 E CA 1.017 57.474 56.400 0.096 0.000 0.821 82 E CB -0.716 29.039 29.700 0.092 0.000 0.750 82 E HN 0.572 nan 8.360 nan 0.000 0.477 83 Y N 0.384 120.668 120.300 -0.026 0.000 2.574 83 Y HA 0.040 4.568 4.550 -0.036 0.000 0.294 83 Y C 2.114 178.023 175.900 0.016 0.000 1.142 83 Y CA 0.767 58.849 58.100 -0.029 0.000 1.314 83 Y CB -0.522 37.921 38.460 -0.029 0.000 0.991 83 Y HN 0.343 nan 8.280 nan 0.000 0.555 84 N N 0.334 119.153 118.700 0.200 0.000 2.392 84 N HA -0.090 4.628 4.740 -0.036 0.000 0.177 84 N C 0.749 176.359 175.510 0.166 0.000 1.066 84 N CA 0.011 53.164 53.050 0.172 0.000 0.895 84 N CB -0.107 38.461 38.487 0.136 0.000 0.988 84 N HN 0.216 nan 8.380 nan 0.000 0.457 91 R N 1.374 121.667 120.500 -0.345 0.000 2.082 91 R HA -0.107 4.212 4.340 -0.036 0.000 0.234 91 R C 0.575 176.573 176.300 -0.502 0.000 1.136 91 R CA 1.971 57.772 56.100 -0.498 0.000 0.935 91 R CB -0.174 29.638 30.300 -0.814 0.000 0.842 91 R HN 0.601 nan 8.270 nan 0.000 0.430 92 Y N 0.562 120.720 120.300 -0.237 0.000 2.462 92 Y HA 0.060 4.586 4.550 -0.039 0.000 0.293 92 Y C 2.030 177.585 175.900 -0.575 0.000 1.195 92 Y CA 0.385 58.329 58.100 -0.260 0.000 1.276 92 Y CB -0.038 38.374 38.460 -0.079 0.000 1.082 92 Y HN 0.172 nan 8.280 nan 0.000 0.514 93 S N -0.776 114.584 115.700 -0.566 0.000 2.500 93 S HA -0.128 4.320 4.470 -0.036 0.000 0.239 93 S C 1.971 176.430 174.600 -0.236 0.000 0.989 93 S CA 0.459 58.269 58.200 -0.650 0.000 0.951 93 S CB -0.008 62.972 63.200 -0.366 0.000 0.759 93 S HN 0.314 nan 8.310 nan 0.000 0.523 94 R N 2.029 122.443 120.500 -0.144 0.000 2.062 94 R HA 0.195 4.514 4.340 -0.036 0.000 0.226 94 R C 1.570 177.859 176.300 -0.018 0.000 1.125 94 R CA 0.889 56.962 56.100 -0.046 0.000 0.966 94 R CB -1.121 29.152 30.300 -0.044 0.000 0.861 94 R HN 0.447 nan 8.270 nan 0.000 0.433 95 N N 0.611 119.295 118.700 -0.026 0.000 2.519 95 N HA -0.103 4.615 4.740 -0.036 0.000 0.186 95 N C 1.424 176.801 175.510 -0.221 0.000 1.062 95 N CA 0.654 53.605 53.050 -0.164 0.000 0.910 95 N CB -0.198 38.223 38.487 -0.110 0.000 0.958 95 N HN 0.075 nan 8.380 nan 0.000 0.445 96 F N 1.147 121.012 119.950 -0.142 0.000 2.186 96 F HA 0.027 4.531 4.527 -0.038 0.000 0.299 96 F C 2.199 177.974 175.800 -0.042 0.000 1.090 96 F CA 0.226 58.215 58.000 -0.019 0.000 1.307 96 F CB -0.810 38.239 39.000 0.081 0.000 1.019 96 F HN 0.004 nan 8.300 nan 0.000 0.489 97 L N -1.077 120.253 121.223 0.178 0.000 2.046 97 L HA -0.258 4.060 4.340 -0.036 0.000 0.208 97 L C 2.535 179.357 176.870 -0.079 0.000 1.077 97 L CA 1.568 56.502 54.840 0.157 0.000 0.747 97 L CB -0.733 41.464 42.059 0.231 0.000 0.896 97 L HN 0.179 nan 8.230 nan 0.000 0.432 98 H N -0.438 118.500 119.070 -0.219 0.000 2.265 98 H HA -0.261 4.276 4.556 -0.031 0.000 0.295 98 H C 2.121 177.334 175.328 -0.192 0.000 1.084 98 H CA 2.424 58.321 56.048 -0.252 0.000 1.261 98 H CB -0.287 29.284 29.762 -0.319 0.000 1.360 98 H HN 0.207 nan 8.280 nan 0.000 0.487 99 Y N 0.791 120.926 120.300 -0.274 0.000 2.165 99 Y HA -0.211 4.318 4.550 -0.036 0.000 0.286 99 Y C 2.841 178.546 175.900 -0.325 0.000 1.155 99 Y CA 1.383 59.177 58.100 -0.510 0.000 1.164 99 Y CB -1.022 37.101 38.460 -0.562 0.000 0.978 99 Y HN 0.390 nan 8.280 nan 0.000 0.513 100 Q N -0.103 119.643 119.800 -0.090 0.000 2.096 100 Q HA -0.196 4.122 4.340 -0.036 0.000 0.204 100 Q C 2.410 178.328 176.000 -0.137 0.000 0.982 100 Q CA 2.119 57.914 55.803 -0.012 0.000 0.850 100 Q CB -0.399 28.477 28.738 0.230 0.000 0.901 100 Q HN 0.605 nan 8.270 nan 0.000 0.422 101 S N -0.748 114.632 115.700 -0.534 0.000 2.507 101 S HA -0.137 4.312 4.470 -0.036 0.000 0.235 101 S C 1.091 175.393 174.600 -0.497 0.000 0.988 101 S CA 0.735 58.475 58.200 -0.768 0.000 0.944 101 S CB -0.171 62.345 63.200 -1.139 0.000 0.762 101 S HN 0.410 nan 8.310 nan 0.000 0.526 102 Y N 1.251 121.393 120.300 -0.264 0.000 2.507 102 Y HA 0.441 4.967 4.550 -0.040 0.000 0.254 102 Y C 1.688 177.088 175.900 -0.833 0.000 1.171 102 Y CA -0.227 57.720 58.100 -0.255 0.000 1.238 102 Y CB 0.311 38.741 38.460 -0.050 0.000 1.148 102 Y HN 0.370 nan 8.280 nan 0.000 0.525 103 G N 0.670 108.869 108.800 -1.002 0.000 2.176 103 G HA2 -0.164 3.774 3.960 -0.036 0.000 0.252 103 G HA3 -0.164 3.774 3.960 -0.036 0.000 0.252 103 G C 0.077 174.698 174.900 -0.466 0.000 1.024 103 G CA 0.127 44.428 45.100 -1.333 0.000 0.755 103 G HN 0.596 nan 8.290 nan 0.000 0.507 104 A N -0.528 122.110 122.820 -0.304 0.000 2.325 104 A HA 0.736 5.034 4.320 -0.036 0.000 0.333 104 A C 0.294 177.518 177.584 -0.600 0.000 1.155 104 A CA -0.349 51.495 52.037 -0.322 0.000 0.814 104 A CB 0.812 19.662 19.000 -0.251 0.000 1.206 104 A HN 0.581 nan 8.150 nan 0.000 0.482 105 N N 2.404 120.540 118.700 -0.939 0.000 2.406 105 N HA 0.172 4.890 4.740 -0.036 0.000 0.265 105 N C -1.542 173.548 175.510 -0.700 0.000 1.203 105 N CA -2.037 50.288 53.050 -1.208 0.000 0.945 105 N CB 0.852 38.733 38.487 -1.011 0.000 1.165 105 N HN 0.250 nan 8.380 nan 0.000 0.485 106 P HA -0.183 nan 4.420 nan 0.000 0.216 106 P C 1.314 178.116 177.300 -0.829 0.000 1.150 106 P CA 0.925 63.580 63.100 -0.743 0.000 0.843 106 P CB 0.303 31.347 31.700 -1.092 0.000 0.787 107 V N -0.171 119.342 119.914 -0.667 0.000 2.407 107 V HA -0.201 3.897 4.120 -0.036 0.000 0.248 107 V C 2.685 178.621 176.094 -0.263 0.000 1.055 107 V CA 1.550 63.641 62.300 -0.349 0.000 1.049 107 V CB -1.174 30.538 31.823 -0.186 0.000 0.662 107 V HN 0.047 nan 8.190 nan 0.000 0.455 108 L N -0.806 120.229 121.223 -0.312 0.000 2.179 108 L HA -0.053 4.265 4.340 -0.036 0.000 0.208 108 L C 2.400 179.102 176.870 -0.280 0.000 1.096 108 L CA 0.578 55.268 54.840 -0.251 0.000 0.779 108 L CB -0.441 41.474 42.059 -0.240 0.000 0.922 108 L HN 0.188 nan 8.230 nan 0.000 0.443 109 V N -0.349 119.325 119.914 -0.400 0.000 2.307 109 V HA -0.292 3.807 4.120 -0.036 0.000 0.245 109 V C 2.463 178.316 176.094 -0.402 0.000 1.045 109 V CA 1.749 63.760 62.300 -0.481 0.000 1.024 109 V CB -0.402 30.876 31.823 -0.909 0.000 0.651 109 V HN 0.400 nan 8.190 nan 0.000 0.449 110 Q N 0.474 120.065 119.800 -0.349 0.000 2.096 110 Q HA -0.250 4.068 4.340 -0.036 0.000 0.204 110 Q C 1.825 177.737 176.000 -0.146 0.000 0.982 110 Q CA 2.405 58.101 55.803 -0.178 0.000 0.850 110 Q CB -0.610 28.157 28.738 0.049 0.000 0.901 110 Q HN 0.712 nan 8.270 nan 0.000 0.422 111 D N -0.643 119.682 120.400 -0.126 0.000 2.104 111 D HA -0.170 4.449 4.640 -0.036 0.000 0.194 111 D C 1.534 177.774 176.300 -0.100 0.000 0.994 111 D CA 1.499 55.444 54.000 -0.091 0.000 0.830 111 D CB 0.106 40.854 40.800 -0.086 0.000 0.959 111 D HN 0.226 nan 8.370 nan 0.000 0.452 112 K N -0.332 119.990 120.400 -0.131 0.000 2.063 112 K HA -0.142 4.156 4.320 -0.036 0.000 0.208 112 K C 2.277 178.818 176.600 -0.098 0.000 1.048 112 K CA 0.917 57.133 56.287 -0.118 0.000 0.928 112 K CB -0.209 32.204 32.500 -0.145 0.000 0.713 112 K HN 0.254 nan 8.250 nan 0.000 0.442 113 L N 1.130 122.283 121.223 -0.118 0.000 2.046 113 L HA -0.224 4.094 4.340 -0.036 0.000 0.208 113 L C 2.939 179.766 176.870 -0.072 0.000 1.077 113 L CA 1.873 56.659 54.840 -0.091 0.000 0.747 113 L CB -0.849 41.136 42.059 -0.123 0.000 0.896 113 L HN 0.226 nan 8.230 nan 0.000 0.432 114 K N -0.192 120.157 120.400 -0.085 0.000 2.147 114 K HA -0.157 4.142 4.320 -0.036 0.000 0.205 114 K C 1.653 178.240 176.600 -0.021 0.000 1.049 114 K CA 1.779 58.038 56.287 -0.047 0.000 0.936 114 K CB -0.965 31.515 32.500 -0.034 0.000 0.722 114 K HN 0.399 nan 8.250 nan 0.000 0.446 115 N N 0.187 118.870 118.700 -0.030 0.000 2.461 115 N HA 0.123 4.841 4.740 -0.036 0.000 0.188 115 N C 0.220 175.726 175.510 -0.005 0.000 1.134 115 N CA 0.534 53.574 53.050 -0.017 0.000 0.878 115 N CB 0.247 38.718 38.487 -0.028 0.000 0.972 115 N HN 0.582 nan 8.380 nan 0.000 0.456 116 A N 0.798 123.617 122.820 -0.001 0.000 2.293 116 A HA 0.458 4.756 4.320 -0.036 0.000 0.302 116 A C -0.003 177.608 177.584 0.044 0.000 1.119 116 A CA -0.323 51.728 52.037 0.022 0.000 0.823 116 A CB 1.018 20.033 19.000 0.025 0.000 1.097 116 A HN 0.025 nan 8.150 nan 0.000 0.491 117 K N 0.968 121.409 120.400 0.068 0.000 2.358 117 K HA 0.562 4.861 4.320 -0.036 0.000 0.260 117 K C -1.572 175.098 176.600 0.118 0.000 0.956 117 K CA -0.481 55.856 56.287 0.084 0.000 0.834 117 K CB 2.142 34.695 32.500 0.089 0.000 1.102 117 K HN 0.379 nan 8.250 nan 0.000 0.431 118 V N 3.393 123.371 119.914 0.107 0.000 2.487 118 V HA 0.232 4.330 4.120 -0.036 0.000 0.298 118 V C -0.218 175.939 176.094 0.104 0.000 1.028 118 V CA -1.024 61.355 62.300 0.132 0.000 0.860 118 V CB 1.842 33.733 31.823 0.114 0.000 0.991 118 V HN 0.467 nan 8.190 nan 0.000 0.427 119 V N 6.165 126.159 119.914 0.133 0.000 2.432 119 V HA 0.311 4.409 4.120 -0.036 0.000 0.271 119 V C 0.163 176.248 176.094 -0.015 0.000 1.046 119 V CA -0.266 62.025 62.300 -0.015 0.000 0.945 119 V CB 1.303 32.971 31.823 -0.258 0.000 0.992 119 V HN 0.574 nan 8.190 nan 0.000 0.471 120 I N 6.762 127.305 120.570 -0.044 0.000 2.276 120 I HA 0.182 4.330 4.170 -0.036 0.000 0.290 120 I C -0.026 176.042 176.117 -0.082 0.000 1.109 120 I CA -0.415 60.869 61.300 -0.026 0.000 1.229 120 I CB 0.936 38.934 38.000 -0.003 0.000 1.452 120 I HN 0.409 nan 8.210 nan 0.000 0.497 121 L N 6.863 128.025 121.223 -0.102 0.000 2.387 121 L HA 0.584 4.903 4.340 -0.036 0.000 0.267 121 L C 0.442 177.266 176.870 -0.077 0.000 1.197 121 L CA 0.301 55.048 54.840 -0.154 0.000 1.070 121 L CB -0.408 41.520 42.059 -0.218 0.000 1.349 121 L HN 0.771 nan 8.230 nan 0.000 0.422 122 G N 2.759 111.525 108.800 -0.055 0.000 3.326 122 G HA2 -0.112 3.826 3.960 -0.036 0.000 0.681 122 G HA3 -0.112 3.826 3.960 -0.036 0.000 0.681 122 G C -0.265 174.641 174.900 0.010 0.000 1.255 122 G CA -0.487 44.604 45.100 -0.015 0.000 0.976 122 G HN 0.474 nan 8.290 nan 0.000 0.563 123 C N 3.325 122.645 119.300 0.034 0.000 2.638 123 C HA 0.634 5.072 4.460 -0.036 0.000 0.282 123 C C 1.972 177.008 174.990 0.077 0.000 1.473 123 C CA 0.139 59.189 59.018 0.053 0.000 1.781 123 C CB -0.717 27.070 27.740 0.079 0.000 2.780 123 C HN 1.180 nan 8.230 nan 0.000 0.531 124 G N 1.094 109.938 108.800 0.073 0.000 2.711 124 G HA2 0.369 4.307 3.960 -0.036 0.000 0.186 124 G HA3 0.369 4.307 3.960 -0.036 0.000 0.186 124 G C 1.378 176.310 174.900 0.054 0.000 1.635 124 G CA 0.672 45.825 45.100 0.089 0.000 1.065 124 G HN 0.408 nan 8.290 nan 0.000 0.545 125 G N -0.361 108.494 108.800 0.092 0.000 2.421 125 G HA2 -0.145 3.793 3.960 -0.036 0.000 0.216 125 G HA3 -0.145 3.793 3.960 -0.036 0.000 0.216 125 G C 1.669 176.643 174.900 0.123 0.000 1.171 125 G CA 1.062 46.221 45.100 0.100 0.000 0.775 125 G HN 0.329 nan 8.290 nan 0.000 0.543 126 I N 1.793 122.436 120.570 0.123 0.000 2.142 126 I HA -0.082 4.066 4.170 -0.036 0.000 0.240 126 I C 3.111 179.278 176.117 0.084 0.000 1.078 126 I CA 1.480 62.844 61.300 0.107 0.000 1.343 126 I CB -1.661 36.396 38.000 0.096 0.000 1.046 126 I HN 0.242 nan 8.210 nan 0.000 0.405 127 G N 1.313 110.145 108.800 0.054 0.000 2.440 127 G HA2 -0.280 3.659 3.960 -0.036 0.000 0.218 127 G HA3 -0.280 3.659 3.960 -0.036 0.000 0.218 127 G C 1.534 176.430 174.900 -0.007 0.000 1.154 127 G CA 0.704 45.820 45.100 0.027 0.000 0.767 127 G HN 0.404 nan 8.290 nan 0.000 0.552 128 N N 0.106 118.775 118.700 -0.051 0.000 2.043 128 N HA -0.149 4.569 4.740 -0.036 0.000 0.193 128 N C 1.982 177.407 175.510 -0.142 0.000 1.037 128 N CA 1.537 54.487 53.050 -0.167 0.000 0.851 128 N CB -0.267 38.035 38.487 -0.309 0.000 1.027 128 N HN 0.417 nan 8.380 nan 0.000 0.422 129 H N 0.138 119.159 119.070 -0.082 0.000 2.363 129 H HA 0.031 4.581 4.556 -0.011 0.000 0.301 129 H C 2.227 177.534 175.328 -0.034 0.000 1.074 129 H CA 0.833 56.846 56.048 -0.058 0.000 1.354 129 H CB -0.164 29.569 29.762 -0.049 0.000 1.397 129 H HN -0.053 nan 8.280 nan 0.000 0.516 130 V N 0.420 120.388 119.914 0.090 0.000 2.295 130 V HA -0.286 3.813 4.120 -0.036 0.000 0.246 130 V C 2.536 178.648 176.094 0.030 0.000 1.049 130 V CA 2.039 64.372 62.300 0.056 0.000 1.024 130 V CB -0.749 31.109 31.823 0.059 0.000 0.648 130 V HN 0.635 nan 8.190 nan 0.000 0.447 131 S N -0.433 115.274 115.700 0.011 0.000 2.368 131 S HA -0.184 4.264 4.470 -0.036 0.000 0.225 131 S C 2.035 176.633 174.600 -0.004 0.000 1.030 131 S CA 1.767 59.970 58.200 0.005 0.000 0.999 131 S CB -0.567 62.630 63.200 -0.005 0.000 0.844 131 S HN 0.326 nan 8.310 nan 0.000 0.459 132 V N 1.509 121.401 119.914 -0.037 0.000 2.427 132 V HA -0.015 4.084 4.120 -0.036 0.000 0.248 132 V C 2.216 178.305 176.094 -0.008 0.000 1.051 132 V CA 1.581 63.857 62.300 -0.041 0.000 1.048 132 V CB -0.550 31.213 31.823 -0.101 0.000 0.666 132 V HN 0.609 nan 8.190 nan 0.000 0.456 133 I N -0.426 120.145 120.570 0.001 0.000 2.142 133 I HA -0.263 3.886 4.170 -0.036 0.000 0.240 133 I C 2.353 178.498 176.117 0.046 0.000 1.078 133 I CA 1.851 63.166 61.300 0.024 0.000 1.343 133 I CB -0.334 37.682 38.000 0.026 0.000 1.046 133 I HN 0.273 nan 8.210 nan 0.000 0.405 134 L N 0.471 121.722 121.223 0.047 0.000 2.012 134 L HA -0.239 4.080 4.340 -0.036 0.000 0.210 134 L C 2.889 179.797 176.870 0.063 0.000 1.073 134 L CA 1.450 56.325 54.840 0.058 0.000 0.748 134 L CB -0.889 41.204 42.059 0.056 0.000 0.891 134 L HN 0.271 nan 8.230 nan 0.000 0.431 135 A N 0.473 123.328 122.820 0.057 0.000 1.865 135 A HA -0.248 4.051 4.320 -0.036 0.000 0.217 135 A C 2.391 180.047 177.584 0.120 0.000 1.191 135 A CA 2.565 54.645 52.037 0.072 0.000 0.623 135 A CB -1.144 17.885 19.000 0.048 0.000 0.826 135 A HN 0.531 nan 8.150 nan 0.000 0.444 136 T N -3.532 111.086 114.554 0.107 0.000 3.072 136 T HA 0.036 4.364 4.350 -0.036 0.000 0.266 136 T C 1.617 176.477 174.700 0.266 0.000 1.127 136 T CA 1.466 63.655 62.100 0.148 0.000 1.107 136 T CB -0.153 68.756 68.868 0.068 0.000 0.910 136 T HN 0.215 nan 8.240 nan 0.000 0.513 137 S N 0.426 116.242 115.700 0.192 0.000 2.501 137 S HA 0.432 4.880 4.470 -0.036 0.000 0.220 137 S C 1.584 176.126 174.600 -0.097 0.000 0.997 137 S CA 0.366 58.660 58.200 0.156 0.000 0.919 137 S CB -0.091 63.177 63.200 0.113 0.000 0.778 137 S HN 0.989 nan 8.310 nan 0.000 0.523 138 G N 1.635 110.416 108.800 -0.031 0.000 2.141 138 G HA2 -0.164 3.775 3.960 -0.036 0.000 0.195 138 G HA3 -0.164 3.775 3.960 -0.036 0.000 0.195 138 G C -0.058 174.767 174.900 -0.125 0.000 1.012 138 G CA -0.649 44.302 45.100 -0.248 0.000 0.696 138 G HN 0.368 nan 8.290 nan 0.000 0.508 139 I N 1.763 122.318 120.570 -0.025 0.000 2.662 139 I HA 0.113 4.262 4.170 -0.036 0.000 0.285 139 I C 2.015 178.142 176.117 0.017 0.000 1.161 139 I CA 1.330 62.632 61.300 0.002 0.000 1.415 139 I CB 0.388 38.409 38.000 0.035 0.000 1.385 139 I HN 0.185 nan 8.210 nan 0.000 0.552 140 G N 6.179 114.985 108.800 0.010 0.000 2.446 140 G HA2 -0.182 3.756 3.960 -0.036 0.000 0.217 140 G HA3 -0.182 3.756 3.960 -0.036 0.000 0.217 140 G C 0.634 175.555 174.900 0.034 0.000 1.168 140 G CA 0.295 45.408 45.100 0.022 0.000 0.771 140 G HN 0.686 nan 8.290 nan 0.000 0.551 141 E N -0.666 119.556 120.200 0.037 0.000 2.234 141 E HA 0.577 4.905 4.350 -0.036 0.000 0.266 141 E C -1.369 175.258 176.600 0.045 0.000 0.877 141 E CA -0.677 55.747 56.400 0.040 0.000 0.758 141 E CB 1.474 31.198 29.700 0.041 0.000 1.170 141 E HN 0.083 nan 8.360 nan 0.000 0.415 142 I N 5.617 126.211 120.570 0.039 0.000 2.436 142 I HA 0.346 4.494 4.170 -0.036 0.000 0.289 142 I C -0.580 175.550 176.117 0.023 0.000 1.010 142 I CA -0.738 60.584 61.300 0.036 0.000 1.098 142 I CB 1.678 39.699 38.000 0.034 0.000 1.266 142 I HN 0.504 nan 8.210 nan 0.000 0.434 143 I N 7.375 127.953 120.570 0.014 0.000 2.330 143 I HA 0.305 4.453 4.170 -0.036 0.000 0.286 143 I C -0.468 175.628 176.117 -0.034 0.000 1.025 143 I CA -0.422 60.870 61.300 -0.012 0.000 1.197 143 I CB 0.677 38.663 38.000 -0.024 0.000 1.358 143 I HN 0.288 nan 8.210 nan 0.000 0.467 144 L N 7.559 128.768 121.223 -0.024 0.000 2.281 144 L HA 0.495 4.813 4.340 -0.036 0.000 0.285 144 L C -0.290 176.554 176.870 -0.043 0.000 1.074 144 L CA -0.197 54.630 54.840 -0.022 0.000 0.817 144 L CB 0.652 42.715 42.059 0.006 0.000 1.168 144 L HN 0.509 nan 8.230 nan 0.000 0.434 145 I N 3.737 124.268 120.570 -0.065 0.000 2.420 145 I HA 0.439 4.587 4.170 -0.036 0.000 0.282 145 I C -0.832 175.249 176.117 -0.059 0.000 1.019 145 I CA -0.128 61.119 61.300 -0.089 0.000 1.130 145 I CB 1.465 39.363 38.000 -0.169 0.000 1.262 145 I HN 0.610 nan 8.210 nan 0.000 0.454 146 D N 4.095 124.474 120.400 -0.035 0.000 2.722 146 D HA 0.105 4.724 4.640 -0.036 0.000 0.231 146 D C -0.810 175.485 176.300 -0.007 0.000 1.218 146 D CA -0.283 53.711 54.000 -0.010 0.000 0.753 146 D CB 2.031 42.845 40.800 0.023 0.000 1.471 146 D HN 0.389 nan 8.370 nan 0.000 0.455 147 N N 0.982 119.681 118.700 -0.002 0.000 2.181 147 N HA 0.072 4.791 4.740 -0.036 0.000 0.207 147 N C -0.727 174.782 175.510 -0.001 0.000 1.182 147 N CA 0.024 53.071 53.050 -0.005 0.000 0.893 147 N CB 0.545 39.028 38.487 -0.007 0.000 1.032 147 N HN 0.304 nan 8.380 nan 0.000 0.513 148 D N 0.819 121.224 120.400 0.009 0.000 2.357 148 D HA 0.118 4.736 4.640 -0.036 0.000 0.242 148 D C 0.051 176.344 176.300 -0.012 0.000 1.153 148 D CA 0.471 54.476 54.000 0.008 0.000 0.918 148 D CB 0.705 41.522 40.800 0.027 0.000 1.181 148 D HN 0.102 nan 8.370 nan 0.000 0.435 149 Q N -0.017 119.766 119.800 -0.028 0.000 2.248 149 Q HA 0.497 4.815 4.340 -0.036 0.000 0.263 149 Q C -0.310 175.635 176.000 -0.092 0.000 1.007 149 Q CA -0.591 55.171 55.803 -0.069 0.000 0.877 149 Q CB 1.621 30.322 28.738 -0.061 0.000 1.315 149 Q HN 0.345 nan 8.270 nan 0.000 0.454 150 I N 1.850 122.304 120.570 -0.193 0.000 2.598 150 I HA 0.009 4.158 4.170 -0.036 0.000 0.284 150 I C 0.222 176.272 176.117 -0.112 0.000 1.140 150 I CA 0.499 61.652 61.300 -0.246 0.000 1.420 150 I CB 0.371 38.057 38.000 -0.522 0.000 1.387 150 I HN 0.452 nan 8.210 nan 0.000 0.553 151 E N 4.329 124.506 120.200 -0.037 0.000 2.244 151 E HA 0.150 4.478 4.350 -0.036 0.000 0.266 151 E C 0.597 177.206 176.600 0.015 0.000 0.914 151 E CA -0.699 55.695 56.400 -0.010 0.000 0.794 151 E CB 1.107 30.810 29.700 0.005 0.000 1.210 151 E HN 0.606 nan 8.360 nan 0.000 0.414 152 N N 0.730 119.436 118.700 0.010 0.000 2.205 152 N HA -0.212 4.506 4.740 -0.036 0.000 0.186 152 N C 1.476 177.008 175.510 0.037 0.000 1.015 152 N CA 1.750 54.813 53.050 0.022 0.000 0.862 152 N CB -0.655 37.839 38.487 0.011 0.000 0.986 152 N HN 0.436 nan 8.380 nan 0.000 0.429 153 T N -0.100 114.474 114.554 0.034 0.000 3.007 153 T HA -0.006 4.323 4.350 -0.036 0.000 0.270 153 T C 1.163 175.898 174.700 0.057 0.000 1.107 153 T CA 0.876 62.998 62.100 0.036 0.000 1.118 153 T CB -0.323 68.559 68.868 0.025 0.000 0.889 153 T HN 0.198 nan 8.240 nan 0.000 0.506 154 N N 0.897 119.650 118.700 0.088 0.000 2.354 154 N HA 0.119 4.838 4.740 -0.036 0.000 0.179 154 N C 1.682 177.269 175.510 0.129 0.000 1.021 154 N CA 0.483 53.615 53.050 0.137 0.000 0.887 154 N CB -0.389 38.245 38.487 0.245 0.000 0.974 154 N HN 0.400 nan 8.380 nan 0.000 0.437 155 L N 0.196 121.487 121.223 0.114 0.000 2.353 155 L HA -0.111 4.207 4.340 -0.036 0.000 0.220 155 L C 2.252 179.154 176.870 0.053 0.000 1.133 155 L CA 0.940 55.839 54.840 0.097 0.000 0.798 155 L CB -0.430 41.676 42.059 0.078 0.000 0.922 155 L HN 0.151 nan 8.230 nan 0.000 0.445 156 T N -0.794 113.784 114.554 0.040 0.000 2.915 156 T HA -0.094 4.235 4.350 -0.036 0.000 0.269 156 T C 1.912 176.607 174.700 -0.008 0.000 1.071 156 T CA 1.397 63.506 62.100 0.013 0.000 1.132 156 T CB 0.113 68.990 68.868 0.016 0.000 0.878 156 T HN 0.384 nan 8.240 nan 0.000 0.479 157 R N -0.629 119.876 120.500 0.009 0.000 2.320 157 R HA 0.285 4.603 4.340 -0.036 0.000 0.193 157 R C 0.731 177.074 176.300 0.072 0.000 0.885 157 R CA -0.086 56.020 56.100 0.010 0.000 1.085 157 R CB 0.344 30.638 30.300 -0.011 0.000 1.253 157 R HN 0.268 nan 8.270 nan 0.000 0.636 158 Q N 1.944 121.743 119.800 -0.001 0.000 2.534 158 Q HA 0.089 4.407 4.340 -0.036 0.000 0.223 158 Q C 0.696 176.527 176.000 -0.282 0.000 1.239 158 Q CA -0.154 55.541 55.803 -0.181 0.000 0.936 158 Q CB 1.513 30.110 28.738 -0.236 0.000 1.457 158 Q HN 0.040 nan 8.270 nan 0.000 0.547 159 V N 3.670 123.430 119.914 -0.257 0.000 2.759 159 V HA -0.179 3.920 4.120 -0.036 0.000 0.256 159 V C 1.353 177.316 176.094 -0.218 0.000 1.080 159 V CA 1.495 63.664 62.300 -0.219 0.000 1.101 159 V CB -0.026 31.592 31.823 -0.341 0.000 0.698 159 V HN 0.762 nan 8.190 nan 0.000 0.477 160 L N -0.710 120.311 121.223 -0.338 0.000 2.395 160 L HA 0.113 4.432 4.340 -0.036 0.000 0.218 160 L C 0.404 177.318 176.870 0.073 0.000 1.130 160 L CA 0.134 54.862 54.840 -0.186 0.000 0.826 160 L CB -0.313 41.609 42.059 -0.228 0.000 0.941 160 L HN 0.219 nan 8.230 nan 0.000 0.451 161 F N -0.366 119.569 119.950 -0.025 0.000 2.385 161 F HA 0.393 4.904 4.527 -0.027 0.000 0.336 161 F C 0.653 176.446 175.800 -0.012 0.000 1.100 161 F CA -1.239 56.753 58.000 -0.014 0.000 1.116 161 F CB 1.133 40.130 39.000 -0.006 0.000 1.166 161 F HN -0.250 nan 8.300 nan 0.000 0.511 162 S N 1.133 116.943 115.700 0.184 0.000 2.677 162 S HA 0.288 4.737 4.470 -0.036 0.000 0.304 162 S C 0.964 175.595 174.600 0.051 0.000 1.108 162 S CA -0.791 57.462 58.200 0.088 0.000 0.944 162 S CB 1.919 65.153 63.200 0.056 0.000 1.127 162 S HN 0.636 nan 8.310 nan 0.000 0.511 163 E N 0.783 121.003 120.200 0.032 0.000 2.130 163 E HA -0.199 4.129 4.350 -0.036 0.000 0.196 163 E C 0.484 177.083 176.600 -0.003 0.000 0.998 163 E CA 1.189 57.597 56.400 0.014 0.000 0.806 163 E CB -0.013 29.694 29.700 0.012 0.000 0.738 163 E HN 0.442 nan 8.360 nan 0.000 0.459 164 D N 0.389 120.787 120.400 -0.003 0.000 2.348 164 D HA -0.085 4.534 4.640 -0.036 0.000 0.216 164 D C 0.858 177.139 176.300 -0.032 0.000 0.970 164 D CA 0.655 54.647 54.000 -0.014 0.000 0.889 164 D CB -0.036 40.760 40.800 -0.008 0.000 0.912 164 D HN 0.143 nan 8.370 nan 0.000 0.524 165 D N -0.168 120.206 120.400 -0.044 0.000 2.348 165 D HA -0.005 4.613 4.640 -0.036 0.000 0.211 165 D C 0.520 176.730 176.300 -0.150 0.000 0.998 165 D CA 0.040 53.980 54.000 -0.101 0.000 0.873 165 D CB 0.659 41.386 40.800 -0.123 0.000 0.925 165 D HN 0.006 nan 8.370 nan 0.000 0.524 166 V N 0.673 120.525 119.914 -0.103 0.000 2.644 166 V HA 0.267 4.366 4.120 -0.036 0.000 0.305 166 V C 1.770 177.808 176.094 -0.093 0.000 1.053 166 V CA 1.375 63.616 62.300 -0.099 0.000 1.186 166 V CB 0.570 32.362 31.823 -0.051 0.000 0.895 166 V HN 0.505 nan 8.190 nan 0.000 0.490 167 G N 4.078 112.816 108.800 -0.103 0.000 2.345 167 G HA2 -0.216 3.723 3.960 -0.036 0.000 0.218 167 G HA3 -0.216 3.723 3.960 -0.036 0.000 0.218 167 G C 0.366 175.209 174.900 -0.096 0.000 1.058 167 G CA 0.137 45.188 45.100 -0.081 0.000 0.632 167 G HN 0.618 nan 8.290 nan 0.000 0.508 168 K N 1.145 121.471 120.400 -0.124 0.000 2.149 168 K HA 0.300 4.599 4.320 -0.036 0.000 0.245 168 K C 0.164 176.672 176.600 -0.152 0.000 1.024 168 K CA -0.409 55.803 56.287 -0.124 0.000 0.899 168 K CB 0.234 32.658 32.500 -0.126 0.000 1.038 168 K HN 0.261 nan 8.250 nan 0.000 0.496 169 N N 2.108 120.741 118.700 -0.112 0.000 2.497 169 N HA -0.020 4.699 4.740 -0.036 0.000 0.268 169 N C 0.668 176.108 175.510 -0.117 0.000 1.171 169 N CA 0.191 53.185 53.050 -0.093 0.000 0.948 169 N CB 1.063 39.520 38.487 -0.049 0.000 1.069 169 N HN 0.414 nan 8.380 nan 0.000 0.460 170 K N 1.359 121.701 120.400 -0.097 0.000 2.009 170 K HA -0.140 4.158 4.320 -0.036 0.000 0.210 170 K C 1.672 178.350 176.600 0.130 0.000 1.049 170 K CA 1.567 57.856 56.287 0.003 0.000 0.929 170 K CB -0.237 32.375 32.500 0.187 0.000 0.714 170 K HN 0.509 nan 8.250 nan 0.000 0.440 171 T N 1.349 115.949 114.554 0.077 0.000 2.653 171 T HA -0.245 4.083 4.350 -0.036 0.000 0.268 171 T C 1.777 176.506 174.700 0.049 0.000 1.035 171 T CA 1.761 63.896 62.100 0.059 0.000 1.154 171 T CB -0.261 68.620 68.868 0.022 0.000 0.862 171 T HN 0.402 nan 8.240 nan 0.000 0.441 172 E N 0.312 120.524 120.200 0.019 0.000 2.085 172 E HA -0.137 4.191 4.350 -0.036 0.000 0.194 172 E C 2.219 178.835 176.600 0.027 0.000 0.994 172 E CA 1.240 57.645 56.400 0.009 0.000 0.801 172 E CB -0.053 29.636 29.700 -0.019 0.000 0.743 172 E HN 0.345 nan 8.360 nan 0.000 0.453 173 V N 1.295 121.232 119.914 0.038 0.000 2.407 173 V HA -0.201 3.897 4.120 -0.036 0.000 0.245 173 V C 2.450 178.645 176.094 0.169 0.000 1.041 173 V CA 1.197 63.544 62.300 0.079 0.000 1.040 173 V CB -0.363 31.459 31.823 -0.002 0.000 0.671 173 V HN 0.290 nan 8.190 nan 0.000 0.455 174 I N 0.259 120.978 120.570 0.248 0.000 2.087 174 I HA -0.386 3.763 4.170 -0.036 0.000 0.240 174 I C 2.596 178.758 176.117 0.076 0.000 1.054 174 I CA 2.292 63.683 61.300 0.150 0.000 1.311 174 I CB -0.536 37.537 38.000 0.121 0.000 1.024 174 I HN 0.289 nan 8.210 nan 0.000 0.402 175 K N 0.874 121.312 120.400 0.064 0.000 2.059 175 K HA -0.277 4.021 4.320 -0.036 0.000 0.212 175 K C 2.449 179.069 176.600 0.034 0.000 1.050 175 K CA 1.768 58.079 56.287 0.039 0.000 0.927 175 K CB -0.191 32.328 32.500 0.030 0.000 0.714 175 K HN 0.151 nan 8.250 nan 0.000 0.447 176 R N 0.435 120.957 120.500 0.037 0.000 2.073 176 R HA -0.134 4.184 4.340 -0.036 0.000 0.234 176 R C 1.800 178.117 176.300 0.028 0.000 1.134 176 R CA 1.615 57.732 56.100 0.028 0.000 0.952 176 R CB -0.129 30.186 30.300 0.026 0.000 0.850 176 R HN 0.240 nan 8.270 nan 0.000 0.433 177 E N 0.925 121.149 120.200 0.040 0.000 2.110 177 E HA -0.148 4.180 4.350 -0.036 0.000 0.193 177 E C 2.144 178.752 176.600 0.012 0.000 0.988 177 E CA 0.797 57.214 56.400 0.028 0.000 0.804 177 E CB -0.205 29.519 29.700 0.040 0.000 0.745 177 E HN 0.403 nan 8.360 nan 0.000 0.458 178 L N 0.132 121.364 121.223 0.016 0.000 1.994 178 L HA -0.182 4.137 4.340 -0.036 0.000 0.208 178 L C 2.350 179.230 176.870 0.017 0.000 1.071 178 L CA 0.703 55.551 54.840 0.014 0.000 0.745 178 L CB -0.437 41.634 42.059 0.019 0.000 0.892 178 L HN 0.171 nan 8.230 nan 0.000 0.431 179 L N 0.147 121.381 121.223 0.018 0.000 2.131 179 L HA -0.185 4.133 4.340 -0.036 0.000 0.210 179 L C 2.463 179.339 176.870 0.009 0.000 1.092 179 L CA 1.656 56.506 54.840 0.016 0.000 0.759 179 L CB -1.011 41.058 42.059 0.016 0.000 0.903 179 L HN 0.268 nan 8.230 nan 0.000 0.435 180 K N -0.741 119.663 120.400 0.007 0.000 2.147 180 K HA -0.158 4.141 4.320 -0.036 0.000 0.205 180 K C 2.152 178.748 176.600 -0.007 0.000 1.049 180 K CA 1.227 57.514 56.287 -0.000 0.000 0.936 180 K CB 0.057 32.557 32.500 0.001 0.000 0.722 180 K HN 0.278 nan 8.250 nan 0.000 0.446 181 R N -0.538 119.959 120.500 -0.005 0.000 2.146 181 R HA 0.069 4.387 4.340 -0.036 0.000 0.206 181 R C 0.357 176.650 176.300 -0.011 0.000 1.049 181 R CA 0.358 56.451 56.100 -0.012 0.000 1.029 181 R CB 0.300 30.593 30.300 -0.011 0.000 0.949 181 R HN -0.032 nan 8.270 nan 0.000 0.471 182 N N -0.139 118.565 118.700 0.007 0.000 2.609 182 N HA 0.025 4.743 4.740 -0.036 0.000 0.268 182 N C -0.168 175.357 175.510 0.026 0.000 1.106 182 N CA -0.154 52.907 53.050 0.018 0.000 0.823 182 N CB 1.584 40.112 38.487 0.068 0.000 1.263 182 N HN -0.011 nan 8.380 nan 0.000 0.533 183 S N 1.491 117.198 115.700 0.011 0.000 2.489 183 S HA 0.042 4.490 4.470 -0.036 0.000 0.228 183 S C 1.033 175.650 174.600 0.028 0.000 0.995 183 S CA 0.411 58.620 58.200 0.015 0.000 0.934 183 S CB 0.106 63.308 63.200 0.003 0.000 0.771 183 S HN 0.435 nan 8.310 nan 0.000 0.522 184 E N 1.311 121.536 120.200 0.041 0.000 2.478 184 E HA 0.136 4.464 4.350 -0.036 0.000 0.198 184 E C 0.941 177.589 176.600 0.080 0.000 1.046 184 E CA 0.248 56.687 56.400 0.065 0.000 0.870 184 E CB -0.193 29.564 29.700 0.095 0.000 0.818 184 E HN 0.843 nan 8.360 nan 0.000 0.527 185 I N -2.502 118.113 120.570 0.074 0.000 3.205 185 I HA 0.367 4.516 4.170 -0.036 0.000 0.310 185 I C 0.094 176.239 176.117 0.047 0.000 1.089 185 I CA -1.058 60.283 61.300 0.068 0.000 1.023 185 I CB 1.895 39.940 38.000 0.076 0.000 1.269 185 I HN -0.268 nan 8.210 nan 0.000 0.512 186 S N 1.976 117.701 115.700 0.041 0.000 2.502 186 S HA 0.795 5.244 4.470 -0.036 0.000 0.304 186 S C -0.814 173.804 174.600 0.031 0.000 1.097 186 S CA -0.547 57.672 58.200 0.033 0.000 1.045 186 S CB 1.570 64.787 63.200 0.029 0.000 1.019 186 S HN 0.600 nan 8.310 nan 0.000 0.481 187 V N 2.392 122.322 119.914 0.027 0.000 2.715 187 V HA 0.794 4.893 4.120 -0.036 0.000 0.310 187 V C 0.195 176.300 176.094 0.018 0.000 1.054 187 V CA -0.704 61.610 62.300 0.024 0.000 0.928 187 V CB 1.831 33.669 31.823 0.024 0.000 1.007 187 V HN 0.983 nan 8.190 nan 0.000 0.437 188 S N 1.994 117.702 115.700 0.014 0.000 2.600 188 S HA 0.651 5.099 4.470 -0.036 0.000 0.300 188 S C -1.008 173.592 174.600 0.001 0.000 1.087 188 S CA -0.658 57.547 58.200 0.008 0.000 0.965 188 S CB 1.642 64.846 63.200 0.006 0.000 1.089 188 S HN 0.802 nan 8.310 nan 0.000 0.496 189 E N 1.991 122.189 120.200 -0.003 0.000 2.222 189 E HA 0.531 4.860 4.350 -0.036 0.000 0.267 189 E C -1.218 175.370 176.600 -0.019 0.000 0.884 189 E CA -0.514 55.881 56.400 -0.009 0.000 0.764 189 E CB 1.955 31.653 29.700 -0.003 0.000 1.169 189 E HN 0.506 nan 8.360 nan 0.000 0.413 190 I N 1.903 122.455 120.570 -0.031 0.000 2.497 190 I HA 0.284 4.433 4.170 -0.036 0.000 0.284 190 I C -0.495 175.598 176.117 -0.040 0.000 1.060 190 I CA -0.743 60.533 61.300 -0.041 0.000 1.071 190 I CB 1.870 39.832 38.000 -0.064 0.000 1.216 190 I HN 0.513 nan 8.210 nan 0.000 0.442 191 A N 8.335 131.137 122.820 -0.030 0.000 2.539 191 A HA 0.675 4.973 4.320 -0.036 0.000 0.306 191 A C -0.567 176.999 177.584 -0.031 0.000 1.392 191 A CA 0.084 52.106 52.037 -0.026 0.000 1.060 191 A CB -0.015 18.974 19.000 -0.019 0.000 1.134 191 A HN 0.724 nan 8.150 nan 0.000 0.542 192 L N 2.935 124.135 121.223 -0.037 0.000 2.751 192 L HA 0.321 4.640 4.340 -0.036 0.000 0.261 192 L C -1.744 175.100 176.870 -0.043 0.000 0.927 192 L CA -0.659 54.154 54.840 -0.045 0.000 0.968 192 L CB 1.923 43.940 42.059 -0.071 0.000 1.432 192 L HN 0.606 nan 8.230 nan 0.000 0.439 193 N N 4.377 123.065 118.700 -0.021 0.000 2.456 193 N HA 0.503 5.221 4.740 -0.036 0.000 0.296 193 N C -0.526 174.984 175.510 0.001 0.000 1.102 193 N CA -0.537 52.509 53.050 -0.007 0.000 0.924 193 N CB 2.176 40.677 38.487 0.023 0.000 1.186 193 N HN 0.382 nan 8.380 nan 0.000 0.492 194 I N 2.407 122.983 120.570 0.010 0.000 2.260 194 I HA 0.134 4.282 4.170 -0.036 0.000 0.297 194 I C 0.840 177.062 176.117 0.174 0.000 1.143 194 I CA -0.000 61.334 61.300 0.057 0.000 1.271 194 I CB -0.630 37.398 38.000 0.047 0.000 1.461 194 I HN 0.330 nan 8.210 nan 0.000 0.530 195 N N 3.458 122.258 118.700 0.165 0.000 2.388 195 N HA 0.063 4.781 4.740 -0.036 0.000 0.176 195 N C -0.039 175.665 175.510 0.323 0.000 1.062 195 N CA 0.437 53.627 53.050 0.233 0.000 0.895 195 N CB 1.050 39.622 38.487 0.141 0.000 1.018 195 N HN 0.531 nan 8.380 nan 0.000 0.456 196 D N -0.738 119.742 120.400 0.134 0.000 2.780 196 D HA 0.040 4.659 4.640 -0.036 0.000 0.242 196 D C 0.453 176.501 176.300 -0.420 0.000 1.135 196 D CA -0.612 53.298 54.000 -0.151 0.000 0.859 196 D CB 1.999 42.748 40.800 -0.084 0.000 1.530 196 D HN -0.075 nan 8.370 nan 0.000 0.493 197 Y N 2.414 122.010 120.300 -1.173 0.000 2.096 197 Y HA -0.371 4.158 4.550 -0.036 0.000 0.278 197 Y C 2.485 178.158 175.900 -0.379 0.000 1.192 197 Y CA 2.971 60.497 58.100 -0.956 0.000 1.143 197 Y CB -0.367 37.453 38.460 -1.066 0.000 0.963 197 Y HN 0.498 nan 8.280 nan 0.000 0.505 198 T N -2.701 111.779 114.554 -0.124 0.000 2.946 198 T HA -0.187 4.142 4.350 -0.036 0.000 0.271 198 T C 1.446 176.112 174.700 -0.057 0.000 1.104 198 T CA 1.389 63.509 62.100 0.033 0.000 1.114 198 T CB -0.504 68.396 68.868 0.053 0.000 0.867 198 T HN 0.373 nan 8.240 nan 0.000 0.513 199 D N 1.251 121.552 120.400 -0.165 0.000 2.263 199 D HA 0.040 4.659 4.640 -0.036 0.000 0.208 199 D C 1.947 178.089 176.300 -0.263 0.000 0.971 199 D CA 0.474 54.380 54.000 -0.155 0.000 0.867 199 D CB -0.250 40.480 40.800 -0.117 0.000 0.929 199 D HN 0.427 nan 8.370 nan 0.000 0.492 200 L N 0.316 121.247 121.223 -0.486 0.000 2.131 200 L HA -0.152 4.166 4.340 -0.036 0.000 0.210 200 L C 2.224 178.693 176.870 -0.668 0.000 1.092 200 L CA 0.929 55.298 54.840 -0.786 0.000 0.759 200 L CB -0.446 40.777 42.059 -1.394 0.000 0.903 200 L HN 0.198 nan 8.230 nan 0.000 0.435 201 H N 0.192 119.068 119.070 -0.323 0.000 2.518 201 H HA -0.097 4.438 4.556 -0.035 0.000 0.289 201 H C 2.276 177.590 175.328 -0.023 0.000 1.051 201 H CA 1.481 57.520 56.048 -0.015 0.000 1.280 201 H CB 0.058 29.852 29.762 0.053 0.000 1.380 201 H HN 0.388 nan 8.280 nan 0.000 0.566 202 K N 1.360 121.753 120.400 -0.012 0.000 2.418 202 K HA 0.157 4.455 4.320 -0.036 0.000 0.195 202 K C 1.017 177.564 176.600 -0.087 0.000 1.035 202 K CA 0.301 56.568 56.287 -0.034 0.000 1.003 202 K CB -0.292 32.175 32.500 -0.056 0.000 0.793 202 K HN 0.011 nan 8.250 nan 0.000 0.494 203 V N 3.322 123.131 119.914 -0.175 0.000 2.427 203 V HA 0.189 4.288 4.120 -0.036 0.000 0.268 203 V C -2.410 173.684 176.094 0.001 0.000 1.046 203 V CA -1.943 60.191 62.300 -0.276 0.000 0.970 203 V CB 0.792 32.157 31.823 -0.764 0.000 1.001 203 V HN 0.283 nan 8.190 nan 0.000 0.476 204 P HA 0.122 nan 4.420 nan 0.000 0.270 204 P C 0.002 177.506 177.300 0.340 0.000 1.223 204 P CA -0.399 62.792 63.100 0.152 0.000 0.785 204 P CB 0.582 32.329 31.700 0.078 0.000 0.923 205 E N 0.363 120.737 120.200 0.289 0.000 2.384 205 E HA 0.374 4.702 4.350 -0.036 0.000 0.266 205 E C -0.693 176.072 176.600 0.275 0.000 1.012 205 E CA -0.108 56.464 56.400 0.286 0.000 0.901 205 E CB 0.233 30.032 29.700 0.165 0.000 0.967 205 E HN 0.481 nan 8.360 nan 0.000 0.435 206 A N 3.702 126.705 122.820 0.306 0.000 2.594 206 A HA 0.251 4.549 4.320 -0.036 0.000 0.291 206 A C -0.148 177.551 177.584 0.192 0.000 1.105 206 A CA -0.629 51.562 52.037 0.257 0.000 0.694 206 A CB 1.160 20.372 19.000 0.354 0.000 1.291 206 A HN 0.680 nan 8.150 nan 0.000 0.410 207 D N -0.347 120.156 120.400 0.173 0.000 2.158 207 D HA -0.009 4.610 4.640 -0.036 0.000 0.197 207 D C 0.444 176.889 176.300 0.241 0.000 0.995 207 D CA 2.480 56.590 54.000 0.185 0.000 0.846 207 D CB 0.155 41.055 40.800 0.166 0.000 0.941 207 D HN 0.471 nan 8.370 nan 0.000 0.456 208 I N -1.662 119.048 120.570 0.233 0.000 2.828 208 I HA 0.201 4.349 4.170 -0.036 0.000 0.295 208 I C -1.697 174.644 176.117 0.373 0.000 1.459 208 I CA -0.938 60.473 61.300 0.186 0.000 1.015 208 I CB 1.320 39.370 38.000 0.084 0.000 1.345 208 I HN -0.203 nan 8.210 nan 0.000 0.449 209 W N 6.086 127.451 121.300 0.109 0.000 2.391 209 W HA 0.509 5.145 4.660 -0.039 0.000 0.311 209 W C -0.532 176.050 176.519 0.105 0.000 1.087 209 W CA -1.019 56.388 57.345 0.102 0.000 1.209 209 W CB 1.328 30.853 29.460 0.109 0.000 1.273 209 W HN 0.020 nan 8.180 nan 0.000 0.482 210 V N 5.339 125.412 119.914 0.266 0.000 2.389 210 V HA 0.170 4.269 4.120 -0.036 0.000 0.264 210 V C 0.025 176.207 176.094 0.146 0.000 1.049 210 V CA -0.727 61.683 62.300 0.183 0.000 0.932 210 V CB 0.352 32.246 31.823 0.119 0.000 1.011 210 V HN 0.215 nan 8.190 nan 0.000 0.475 211 V N 5.103 125.118 119.914 0.168 0.000 2.350 211 V HA 0.427 4.525 4.120 -0.036 0.000 0.276 211 V C 0.729 176.851 176.094 0.046 0.000 1.028 211 V CA 0.336 62.689 62.300 0.089 0.000 0.860 211 V CB 1.269 33.137 31.823 0.076 0.000 0.990 211 V HN 1.010 nan 8.190 nan 0.000 0.453 212 S N 2.567 118.272 115.700 0.009 0.000 2.820 212 S HA 0.366 4.814 4.470 -0.036 0.000 0.265 212 S C 0.639 175.222 174.600 -0.029 0.000 1.043 212 S CA 0.336 58.531 58.200 -0.007 0.000 1.245 212 S CB 0.417 63.629 63.200 0.021 0.000 1.187 212 S HN 0.982 nan 8.310 nan 0.000 0.673 213 A N 2.873 125.674 122.820 -0.032 0.000 2.520 213 A HA 0.407 4.705 4.320 -0.036 0.000 0.245 213 A C 0.946 178.508 177.584 -0.036 0.000 1.072 213 A CA 0.436 52.459 52.037 -0.024 0.000 0.761 213 A CB 0.077 19.057 19.000 -0.033 0.000 1.004 213 A HN 0.551 nan 8.150 nan 0.000 0.499 214 D N 0.898 121.303 120.400 0.007 0.000 2.395 214 D HA 0.065 4.683 4.640 -0.036 0.000 0.213 214 D C 0.131 176.514 176.300 0.138 0.000 1.110 214 D CA 0.334 54.352 54.000 0.029 0.000 0.835 214 D CB -0.054 40.765 40.800 0.032 0.000 0.965 214 D HN 0.616 nan 8.370 nan 0.000 0.505 215 H N 0.444 119.499 119.070 -0.025 0.000 2.806 215 H HA 0.301 4.835 4.556 -0.037 0.000 0.367 215 H C -2.422 172.862 175.328 -0.072 0.000 1.136 215 H CA -1.315 54.720 56.048 -0.020 0.000 1.178 215 H CB 3.048 32.829 29.762 0.031 0.000 1.718 215 H HN -0.093 nan 8.280 nan 0.000 0.540 216 P HA -0.052 nan 4.420 nan 0.000 0.282 216 P C 1.042 177.904 177.300 -0.729 0.000 1.286 216 P CA -0.195 62.305 63.100 -1.000 0.000 0.777 216 P CB 0.526 31.779 31.700 -0.744 0.000 1.184 217 F N 0.028 119.562 119.950 -0.693 0.000 2.293 217 F HA -0.071 4.434 4.527 -0.037 0.000 0.300 217 F C 1.117 176.727 175.800 -0.316 0.000 1.086 217 F CA 1.201 59.032 58.000 -0.282 0.000 1.375 217 F CB -1.623 37.372 39.000 -0.007 0.000 1.045 217 F HN 0.145 nan 8.300 nan 0.000 0.516 218 N N 1.288 119.080 118.700 -1.513 0.000 2.320 218 N HA 0.010 4.728 4.740 -0.036 0.000 0.237 218 N C 1.082 175.915 175.510 -1.129 0.000 1.129 218 N CA 0.032 52.285 53.050 -1.328 0.000 0.854 218 N CB -0.323 37.222 38.487 -1.570 0.000 1.083 218 N HN 0.475 nan 8.380 nan 0.000 0.504 219 L N 0.295 120.997 121.223 -0.868 0.000 2.012 219 L HA -0.052 4.267 4.340 -0.036 0.000 0.210 219 L C 1.947 178.582 176.870 -0.391 0.000 1.073 219 L CA 1.267 55.753 54.840 -0.589 0.000 0.748 219 L CB -0.399 41.445 42.059 -0.358 0.000 0.891 219 L HN 0.202 nan 8.230 nan 0.000 0.431 220 I N -0.026 120.287 120.570 -0.428 0.000 2.567 220 I HA -0.249 3.899 4.170 -0.036 0.000 0.257 220 I C 1.801 177.626 176.117 -0.487 0.000 1.184 220 I CA 1.404 62.416 61.300 -0.480 0.000 1.451 220 I CB -0.636 36.982 38.000 -0.636 0.000 1.089 220 I HN 0.412 nan 8.210 nan 0.000 0.441 221 N N -0.845 117.604 118.700 -0.418 0.000 2.250 221 N HA -0.169 4.549 4.740 -0.036 0.000 0.181 221 N C 1.323 176.850 175.510 0.028 0.000 1.017 221 N CA 1.156 54.072 53.050 -0.222 0.000 0.866 221 N CB -0.412 37.940 38.487 -0.224 0.000 0.985 221 N HN 0.314 nan 8.380 nan 0.000 0.429 222 W N 0.859 122.085 121.300 -0.124 0.000 2.388 222 W HA 0.088 4.727 4.660 -0.035 0.000 0.294 222 W C 1.958 178.495 176.519 0.030 0.000 1.212 222 W CA 0.144 57.525 57.345 0.059 0.000 1.271 222 W CB -1.057 28.444 29.460 0.068 0.000 1.126 222 W HN -0.107 nan 8.180 nan 0.000 0.535 223 V N 0.655 120.612 119.914 0.072 0.000 2.307 223 V HA -0.297 3.802 4.120 -0.036 0.000 0.245 223 V C 2.342 178.292 176.094 -0.241 0.000 1.045 223 V CA 2.096 64.340 62.300 -0.092 0.000 1.024 223 V CB -0.979 30.686 31.823 -0.262 0.000 0.651 223 V HN 0.262 nan 8.190 nan 0.000 0.449 224 N N 0.895 119.406 118.700 -0.315 0.000 2.007 224 N HA -0.291 4.427 4.740 -0.036 0.000 0.197 224 N C 2.046 177.501 175.510 -0.091 0.000 1.050 224 N CA 2.682 55.592 53.050 -0.233 0.000 0.856 224 N CB -0.140 38.293 38.487 -0.090 0.000 1.050 224 N HN 0.487 nan 8.380 nan 0.000 0.423 225 K N 0.812 121.227 120.400 0.025 0.000 2.044 225 K HA -0.227 4.071 4.320 -0.036 0.000 0.210 225 K C 1.961 178.633 176.600 0.120 0.000 1.049 225 K CA 1.859 58.190 56.287 0.072 0.000 0.927 225 K CB -1.681 30.884 32.500 0.107 0.000 0.713 225 K HN 0.575 nan 8.250 nan 0.000 0.443 226 Y N -0.040 120.319 120.300 0.098 0.000 2.181 226 Y HA -0.188 4.340 4.550 -0.036 0.000 0.288 226 Y C 2.592 178.432 175.900 -0.099 0.000 1.146 226 Y CA 1.503 59.625 58.100 0.036 0.000 1.164 226 Y CB -0.395 38.006 38.460 -0.099 0.000 0.982 226 Y HN 0.356 nan 8.280 nan 0.000 0.515 227 C N -1.096 118.184 119.300 -0.034 0.000 2.457 227 C HA -0.096 4.342 4.460 -0.036 0.000 0.278 227 C C 2.736 177.691 174.990 -0.058 0.000 1.309 227 C CA 0.815 59.749 59.018 -0.141 0.000 1.735 227 C CB -1.088 26.624 27.740 -0.047 0.000 1.992 227 C HN 0.498 nan 8.230 nan 0.000 0.493 228 V N 1.312 121.172 119.914 -0.089 0.000 2.219 228 V HA -0.274 3.825 4.120 -0.036 0.000 0.248 228 V C 3.032 179.113 176.094 -0.022 0.000 1.053 228 V CA 2.935 65.232 62.300 -0.005 0.000 1.009 228 V CB -1.310 30.474 31.823 -0.066 0.000 0.636 228 V HN 0.606 nan 8.190 nan 0.000 0.445 229 R N 0.085 120.528 120.500 -0.094 0.000 2.096 229 R HA -0.098 4.220 4.340 -0.036 0.000 0.240 229 R C 2.150 178.342 176.300 -0.180 0.000 1.139 229 R CA 2.203 58.230 56.100 -0.121 0.000 0.952 229 R CB -1.715 28.504 30.300 -0.134 0.000 0.854 229 R HN 0.708 nan 8.270 nan 0.000 0.436 230 A N 0.530 123.148 122.820 -0.336 0.000 2.252 230 A HA 0.099 4.398 4.320 -0.036 0.000 0.207 230 A C 0.572 178.056 177.584 -0.166 0.000 1.194 230 A CA 0.401 52.238 52.037 -0.333 0.000 0.809 230 A CB -0.443 18.192 19.000 -0.608 0.000 0.814 230 A HN 0.701 nan 8.150 nan 0.000 0.482 231 N N -0.579 118.070 118.700 -0.084 0.000 2.716 231 N HA -0.202 4.517 4.740 -0.036 0.000 0.250 231 N C -0.070 175.415 175.510 -0.042 0.000 1.033 231 N CA 1.429 54.467 53.050 -0.021 0.000 0.727 231 N CB -0.839 37.631 38.487 -0.028 0.000 0.950 231 N HN 0.817 nan 8.380 nan 0.000 0.541 232 Q N 0.575 120.333 119.800 -0.069 0.000 2.347 232 Q HA 0.462 4.781 4.340 -0.036 0.000 0.262 232 Q C -2.727 173.232 176.000 -0.068 0.000 0.980 232 Q CA -1.816 53.874 55.803 -0.189 0.000 0.867 232 Q CB 1.527 29.954 28.738 -0.519 0.000 1.242 232 Q HN -0.024 nan 8.270 nan 0.000 0.453 233 P HA 0.102 nan 4.420 nan 0.000 0.268 233 P C -1.581 175.689 177.300 -0.049 0.000 1.205 233 P CA 0.233 63.254 63.100 -0.131 0.000 0.771 233 P CB 0.115 31.698 31.700 -0.194 0.000 0.858 234 Y N 1.297 121.564 120.300 -0.055 0.000 2.597 234 Y HA 0.772 5.299 4.550 -0.038 0.000 0.340 234 Y C -1.705 174.201 175.900 0.010 0.000 1.097 234 Y CA -1.646 56.465 58.100 0.018 0.000 1.037 234 Y CB 1.270 39.781 38.460 0.085 0.000 1.305 234 Y HN 0.263 nan 8.280 nan 0.000 0.463 235 I N 3.103 123.792 120.570 0.198 0.000 2.499 235 I HA 0.360 4.508 4.170 -0.036 0.000 0.288 235 I C -1.383 174.905 176.117 0.284 0.000 1.048 235 I CA -0.710 60.670 61.300 0.133 0.000 1.062 235 I CB 1.437 39.463 38.000 0.043 0.000 1.238 235 I HN 0.962 nan 8.210 nan 0.000 0.426 236 N N 5.693 124.569 118.700 0.293 0.000 2.499 236 N HA 0.671 5.390 4.740 -0.036 0.000 0.281 236 N C -1.058 174.559 175.510 0.179 0.000 1.098 236 N CA -0.156 53.026 53.050 0.220 0.000 0.979 236 N CB 1.350 39.967 38.487 0.217 0.000 1.121 236 N HN 0.683 nan 8.380 nan 0.000 0.466 237 A N 1.825 124.726 122.820 0.135 0.000 2.539 237 A HA 0.848 5.147 4.320 -0.036 0.000 0.296 237 A C -0.110 177.508 177.584 0.056 0.000 1.073 237 A CA -0.064 52.060 52.037 0.144 0.000 0.700 237 A CB 1.785 20.877 19.000 0.154 0.000 1.296 237 A HN 0.875 nan 8.150 nan 0.000 0.405 238 G N -0.700 108.133 108.800 0.053 0.000 2.512 238 G HA2 0.602 4.540 3.960 -0.036 0.000 0.181 238 G HA3 0.602 4.540 3.960 -0.036 0.000 0.181 238 G C -1.507 173.390 174.900 -0.006 0.000 1.173 238 G CA 0.476 45.498 45.100 -0.131 0.000 0.988 238 G HN 2.217 nan 8.290 nan 0.000 0.485 239 Y N -2.213 118.126 120.300 0.066 0.000 2.573 239 Y HA 0.652 5.179 4.550 -0.038 0.000 0.328 239 Y C -0.976 174.949 175.900 0.042 0.000 1.170 239 Y CA -1.504 56.622 58.100 0.044 0.000 1.078 239 Y CB 1.297 39.783 38.460 0.044 0.000 1.341 239 Y HN 0.562 nan 8.280 nan 0.000 0.459 240 V N 4.607 124.619 119.914 0.163 0.000 2.275 240 V HA 0.287 4.386 4.120 -0.036 0.000 0.272 240 V C 0.078 176.256 176.094 0.139 0.000 1.028 240 V CA -0.461 61.906 62.300 0.113 0.000 0.810 240 V CB -0.202 31.611 31.823 -0.018 0.000 1.043 240 V HN 0.937 nan 8.190 nan 0.000 0.453 241 N N 3.806 122.672 118.700 0.277 0.000 1.414 241 N HA -0.297 4.422 4.740 -0.036 0.000 0.142 241 N C 1.213 176.766 175.510 0.073 0.000 0.587 241 N CA 2.242 55.398 53.050 0.176 0.000 1.068 241 N CB -0.672 37.885 38.487 0.117 0.000 1.317 241 N HN 0.877 nan 8.380 nan 0.000 0.463 242 D N 1.399 121.796 120.400 -0.005 0.000 2.363 242 D HA 0.021 4.639 4.640 -0.036 0.000 0.226 242 D C 0.432 176.695 176.300 -0.061 0.000 1.020 242 D CA 0.445 54.428 54.000 -0.028 0.000 0.892 242 D CB -0.089 40.682 40.800 -0.049 0.000 0.900 242 D HN 0.484 nan 8.370 nan 0.000 0.531 243 I N 1.310 121.806 120.570 -0.123 0.000 2.339 243 I HA 0.331 4.480 4.170 -0.036 0.000 0.290 243 I C 0.364 176.475 176.117 -0.010 0.000 0.994 243 I CA -1.024 60.141 61.300 -0.225 0.000 1.191 243 I CB 1.790 39.440 38.000 -0.584 0.000 1.343 243 I HN -0.113 nan 8.210 nan 0.000 0.458 244 A N 6.729 129.588 122.820 0.066 0.000 2.440 244 A HA 0.599 4.897 4.320 -0.036 0.000 0.251 244 A C -0.312 177.380 177.584 0.180 0.000 1.089 244 A CA -0.166 51.969 52.037 0.164 0.000 0.779 244 A CB 0.482 19.584 19.000 0.169 0.000 1.022 244 A HN 0.506 nan 8.150 nan 0.000 0.492 245 V N 3.227 123.266 119.914 0.209 0.000 2.638 245 V HA 0.685 4.783 4.120 -0.036 0.000 0.306 245 V C -0.802 175.468 176.094 0.292 0.000 1.052 245 V CA -0.315 62.095 62.300 0.184 0.000 0.885 245 V CB 1.215 33.089 31.823 0.086 0.000 0.999 245 V HN 0.967 nan 8.190 nan 0.000 0.424 246 F N 1.585 121.578 119.950 0.072 0.000 2.645 246 F HA 1.005 5.523 4.527 -0.015 0.000 0.310 246 F C 0.017 175.855 175.800 0.063 0.000 1.102 246 F CA -0.436 57.604 58.000 0.066 0.000 0.952 246 F CB 1.695 40.731 39.000 0.060 0.000 1.326 246 F HN 1.157 nan 8.300 nan 0.000 0.456 247 G N 1.551 110.364 108.800 0.021 0.000 2.699 247 G HA2 0.174 4.112 3.960 -0.036 0.000 0.686 247 G HA3 0.174 4.112 3.960 -0.036 0.000 0.686 247 G C -3.463 171.466 174.900 0.048 0.000 1.301 247 G CA -0.752 44.305 45.100 -0.070 0.000 0.816 247 G HN 0.684 nan 8.290 nan 0.000 0.595 248 P HA 0.480 nan 4.420 nan 0.000 0.276 248 P C -0.382 176.867 177.300 -0.084 0.000 1.252 248 P CA -0.696 62.389 63.100 -0.025 0.000 0.802 248 P CB 1.231 32.932 31.700 0.002 0.000 1.035 249 L N 3.297 124.437 121.223 -0.138 0.000 2.288 249 L HA 0.299 4.617 4.340 -0.036 0.000 0.283 249 L C -0.955 175.721 176.870 -0.323 0.000 1.072 249 L CA -1.143 53.549 54.840 -0.246 0.000 0.862 249 L CB -1.469 40.464 42.059 -0.210 0.000 1.245 249 L HN 0.238 nan 8.230 nan 0.000 0.432 250 Y N 5.069 124.978 120.300 -0.652 0.000 2.496 250 Y HA 0.441 4.968 4.550 -0.038 0.000 0.334 250 Y C -0.630 175.022 175.900 -0.413 0.000 1.080 250 Y CA -0.238 57.512 58.100 -0.583 0.000 1.355 250 Y CB 0.692 38.578 38.460 -0.956 0.000 1.193 250 Y HN 0.344 nan 8.280 nan 0.000 0.523 251 V N 9.631 129.014 119.914 -0.886 0.000 2.376 251 V HA 0.315 4.414 4.120 -0.036 0.000 0.287 251 V C -2.299 173.287 176.094 -0.846 0.000 1.015 251 V CA -2.314 59.572 62.300 -0.690 0.000 0.834 251 V CB 1.308 32.986 31.823 -0.241 0.000 1.001 251 V HN 0.730 nan 8.190 nan 0.000 0.428 252 P HA 0.136 nan 4.420 nan 0.000 0.261 252 P C 1.101 178.270 177.300 -0.218 0.000 1.183 252 P CA 1.530 64.364 63.100 -0.444 0.000 0.761 252 P CB 0.485 32.081 31.700 -0.175 0.000 0.785 253 G N 2.743 111.470 108.800 -0.122 0.000 2.184 253 G HA2 -0.332 3.607 3.960 -0.036 0.000 0.264 253 G HA3 -0.332 3.607 3.960 -0.036 0.000 0.264 253 G C 0.878 175.735 174.900 -0.072 0.000 0.975 253 G CA 0.784 45.847 45.100 -0.062 0.000 0.642 253 G HN 0.610 nan 8.290 nan 0.000 0.536 254 K N -0.428 119.903 120.400 -0.115 0.000 2.443 254 K HA 0.230 4.528 4.320 -0.036 0.000 0.200 254 K C 1.298 177.849 176.600 -0.080 0.000 1.278 254 K CA 1.188 57.422 56.287 -0.089 0.000 0.925 254 K CB 0.505 32.950 32.500 -0.092 0.000 1.225 254 K HN 0.558 nan 8.250 nan 0.000 0.514 255 T N -1.748 112.736 114.554 -0.116 0.000 2.949 255 T HA 0.627 4.955 4.350 -0.036 0.000 0.287 255 T C 0.613 175.331 174.700 0.030 0.000 1.034 255 T CA -0.704 61.360 62.100 -0.060 0.000 1.018 255 T CB 1.620 70.431 68.868 -0.094 0.000 1.135 255 T HN 0.156 nan 8.240 nan 0.000 0.532 256 G N -0.747 108.083 108.800 0.049 0.000 2.667 256 G HA2 0.440 4.378 3.960 -0.036 0.000 0.250 256 G HA3 0.440 4.378 3.960 -0.036 0.000 0.250 256 G C 0.529 175.543 174.900 0.189 0.000 1.212 256 G CA -0.225 44.929 45.100 0.090 0.000 0.874 256 G HN 1.329 nan 8.290 nan 0.000 0.561 257 C N -0.586 118.803 119.300 0.148 0.000 2.354 257 C HA 0.559 4.997 4.460 -0.036 0.000 0.381 257 C C 1.606 176.658 174.990 0.103 0.000 1.240 257 C CA -1.019 58.061 59.018 0.103 0.000 2.089 257 C CB 0.425 28.127 27.740 -0.064 0.000 2.234 257 C HN 0.763 nan 8.230 nan 0.000 0.544 258 Y N 1.148 121.467 120.300 0.032 0.000 2.151 258 Y HA -0.134 4.393 4.550 -0.039 0.000 0.284 258 Y C 2.449 178.358 175.900 0.014 0.000 1.166 258 Y CA 2.589 60.716 58.100 0.045 0.000 1.163 258 Y CB -0.001 38.504 38.460 0.076 0.000 0.974 258 Y HN 0.730 nan 8.280 nan 0.000 0.511 259 E N -1.247 119.042 120.200 0.149 0.000 2.285 259 E HA -0.142 4.187 4.350 -0.036 0.000 0.194 259 E C 2.406 179.012 176.600 0.010 0.000 0.997 259 E CA 0.847 57.296 56.400 0.081 0.000 0.845 259 E CB -0.790 28.963 29.700 0.087 0.000 0.782 259 E HN 0.516 nan 8.360 nan 0.000 0.491 260 C N 1.229 120.531 119.300 0.003 0.000 2.388 260 C HA -0.148 4.291 4.460 -0.036 0.000 0.277 260 C C 2.370 177.346 174.990 -0.023 0.000 1.210 260 C CA 0.837 59.853 59.018 -0.003 0.000 1.743 260 C CB -0.531 27.214 27.740 0.008 0.000 2.047 260 C HN 0.419 nan 8.230 nan 0.000 0.458 261 Q N 0.052 119.820 119.800 -0.053 0.000 2.392 261 Q HA 0.135 4.453 4.340 -0.036 0.000 0.203 261 Q C 1.046 177.007 176.000 -0.065 0.000 0.917 261 Q CA 1.058 56.828 55.803 -0.056 0.000 0.939 261 Q CB -0.419 28.280 28.738 -0.065 0.000 1.063 261 Q HN 0.763 nan 8.270 nan 0.000 0.516 262 K N 0.627 120.976 120.400 -0.085 0.000 4.405 262 K HA -0.123 4.175 4.320 -0.036 0.000 0.287 262 K C 0.674 177.223 176.600 -0.085 0.000 0.905 262 K CA 0.805 57.045 56.287 -0.077 0.000 0.867 262 K CB -2.991 29.492 32.500 -0.029 0.000 1.652 262 K HN 0.326 nan 8.250 nan 0.000 0.435 263 V N -2.139 117.688 119.914 -0.144 0.000 3.650 263 V HA 0.500 4.598 4.120 -0.036 0.000 0.271 263 V C 0.818 176.866 176.094 -0.077 0.000 1.281 263 V CA 0.544 62.780 62.300 -0.108 0.000 1.120 263 V CB 0.811 32.551 31.823 -0.139 0.000 0.856 263 V HN 0.740 nan 8.190 nan 0.000 0.443 264 V N 0.986 120.853 119.914 -0.078 0.000 2.715 264 V HA 0.860 4.958 4.120 -0.036 0.000 0.310 264 V C 0.313 176.407 176.094 -0.000 0.000 1.054 264 V CA -0.219 62.069 62.300 -0.021 0.000 0.928 264 V CB 1.608 33.450 31.823 0.032 0.000 1.007 264 V HN 0.477 nan 8.190 nan 0.000 0.437 265 A N 2.308 125.126 122.820 -0.004 0.000 2.274 265 A HA 0.560 4.858 4.320 -0.036 0.000 0.309 265 A C -0.291 177.292 177.584 -0.002 0.000 1.226 265 A CA -0.574 51.459 52.037 -0.007 0.000 0.853 265 A CB 0.117 19.101 19.000 -0.027 0.000 1.146 265 A HN 0.800 nan 8.150 nan 0.000 0.518 266 D N 2.274 122.689 120.400 0.024 0.000 2.455 266 D HA 0.092 4.710 4.640 -0.036 0.000 0.241 266 D C 1.385 177.667 176.300 -0.030 0.000 1.138 266 D CA 0.082 54.118 54.000 0.059 0.000 0.877 266 D CB 1.027 41.894 40.800 0.113 0.000 1.187 266 D HN 0.484 nan 8.370 nan 0.000 0.451 267 L N 1.668 122.837 121.223 -0.089 0.000 2.027 267 L HA -0.153 4.165 4.340 -0.036 0.000 0.206 267 L C 0.515 177.039 176.870 -0.576 0.000 1.074 267 L CA 1.350 55.926 54.840 -0.441 0.000 0.745 267 L CB -0.161 41.461 42.059 -0.729 0.000 0.898 267 L HN 0.427 nan 8.230 nan 0.000 0.433 273 E N 1.441 121.645 120.200 0.007 0.000 2.028 273 E HA -0.181 4.147 4.350 -0.036 0.000 0.190 273 E C 1.309 177.913 176.600 0.007 0.000 0.984 273 E CA 1.356 57.761 56.400 0.007 0.000 0.800 273 E CB 0.007 29.711 29.700 0.006 0.000 0.758 273 E HN 0.650 nan 8.360 nan 0.000 0.448 274 N N 2.557 121.260 118.700 0.006 0.000 2.142 274 N HA -0.152 4.566 4.740 -0.036 0.000 0.186 274 N C 2.147 177.660 175.510 0.005 0.000 1.023 274 N CA 1.708 54.761 53.050 0.005 0.000 0.852 274 N CB -0.446 38.043 38.487 0.004 0.000 0.998 274 N HN 0.340 nan 8.380 nan 0.000 0.424 275 I N -0.747 119.826 120.570 0.004 0.000 2.277 275 I HA 0.016 4.165 4.170 -0.036 0.000 0.243 275 I C 1.384 177.504 176.117 0.004 0.000 1.094 275 I CA 1.269 62.570 61.300 0.003 0.000 1.393 275 I CB -0.501 37.499 38.000 -0.001 0.000 1.078 275 I HN -0.199 nan 8.210 nan 0.000 0.417 276 D N 1.043 121.448 120.400 0.008 0.000 2.263 276 D HA -0.191 4.428 4.640 -0.036 0.000 0.208 276 D C 2.318 178.632 176.300 0.023 0.000 0.971 276 D CA 1.914 55.922 54.000 0.014 0.000 0.867 276 D CB -0.363 40.448 40.800 0.018 0.000 0.929 276 D HN 0.786 nan 8.370 nan 0.000 0.492 277 H N 1.582 120.663 119.070 0.019 0.000 2.428 277 H HA 0.066 4.601 4.556 -0.036 0.000 0.296 277 H C 2.086 177.428 175.328 0.023 0.000 1.062 277 H CA 1.352 57.413 56.048 0.021 0.000 1.350 277 H CB -0.364 29.407 29.762 0.014 0.000 1.403 277 H HN 0.131 nan 8.280 nan 0.000 0.533 278 K N -0.268 120.142 120.400 0.015 0.000 2.116 278 K HA 0.068 4.367 4.320 -0.036 0.000 0.203 278 K C 2.218 178.824 176.600 0.010 0.000 1.052 278 K CA 1.103 57.397 56.287 0.012 0.000 0.952 278 K CB 0.017 32.520 32.500 0.006 0.000 0.729 278 K HN 0.471 nan 8.250 nan 0.000 0.446 279 I N 1.903 122.474 120.570 0.002 0.000 2.099 279 I HA -0.348 3.800 4.170 -0.036 0.000 0.239 279 I C 2.640 178.754 176.117 -0.005 0.000 1.066 279 I CA 1.473 62.761 61.300 -0.022 0.000 1.324 279 I CB -0.307 37.671 38.000 -0.037 0.000 1.037 279 I HN 0.142 nan 8.210 nan 0.000 0.401 280 K N 0.775 121.215 120.400 0.066 0.000 2.074 280 K HA -0.236 4.062 4.320 -0.036 0.000 0.209 280 K C 2.242 178.942 176.600 0.167 0.000 1.048 280 K CA 1.473 57.884 56.287 0.206 0.000 0.926 280 K CB -0.098 32.503 32.500 0.168 0.000 0.713 280 K HN 0.185 nan 8.250 nan 0.000 0.444 281 L N 1.510 122.781 121.223 0.081 0.000 2.017 281 L HA -0.157 4.161 4.340 -0.036 0.000 0.208 281 L C 2.224 179.133 176.870 0.064 0.000 1.073 281 L CA 1.619 56.496 54.840 0.063 0.000 0.745 281 L CB -0.745 41.336 42.059 0.036 0.000 0.894 281 L HN 0.337 nan 8.230 nan 0.000 0.432 282 I N 0.005 120.599 120.570 0.041 0.000 2.127 282 I HA -0.354 3.794 4.170 -0.036 0.000 0.241 282 I C 2.131 178.278 176.117 0.051 0.000 1.075 282 I CA 1.315 62.635 61.300 0.034 0.000 1.334 282 I CB -0.499 37.505 38.000 0.005 0.000 1.040 282 I HN 0.338 nan 8.210 nan 0.000 0.405 283 N N 0.803 119.499 118.700 -0.007 0.000 2.223 283 N HA -0.138 4.580 4.740 -0.036 0.000 0.185 283 N C 2.005 177.605 175.510 0.150 0.000 1.016 283 N CA 1.762 54.766 53.050 -0.076 0.000 0.863 283 N CB -0.371 37.789 38.487 -0.545 0.000 0.983 283 N HN 0.422 nan 8.380 nan 0.000 0.429 284 S N 0.584 116.433 115.700 0.249 0.000 2.447 284 S HA -0.006 4.443 4.470 -0.036 0.000 0.233 284 S C 1.593 176.283 174.600 0.150 0.000 1.006 284 S CA 0.487 58.826 58.200 0.232 0.000 0.957 284 S CB -0.119 63.169 63.200 0.146 0.000 0.773 284 S HN 0.301 nan 8.310 nan 0.000 0.507 285 R N -0.152 120.425 120.500 0.128 0.000 2.310 285 R HA 0.305 4.624 4.340 -0.036 0.000 0.202 285 R C -0.024 176.333 176.300 0.095 0.000 0.933 285 R CA -0.277 55.873 56.100 0.083 0.000 1.054 285 R CB -0.211 30.124 30.300 0.058 0.000 0.985 285 R HN 0.472 nan 8.270 nan 0.000 0.489 286 F N 3.034 122.996 119.950 0.019 0.000 2.578 286 F HA 0.027 4.530 4.527 -0.039 0.000 0.376 286 F C -0.093 175.721 175.800 0.023 0.000 1.085 286 F CA 0.224 58.233 58.000 0.014 0.000 1.260 286 F CB 0.458 39.462 39.000 0.005 0.000 1.095 286 F HN -0.274 nan 8.300 nan 0.000 0.573 287 K N 8.077 127.941 120.400 -0.892 0.000 2.471 287 K HA 0.336 4.634 4.320 -0.036 0.000 0.252 287 K C -2.612 173.344 176.600 -1.074 0.000 0.938 287 K CA -1.867 53.954 56.287 -0.777 0.000 0.796 287 K CB 1.771 34.074 32.500 -0.329 0.000 1.161 287 K HN 0.393 nan 8.250 nan 0.000 0.425 288 P HA -0.002 nan 4.420 nan 0.000 0.268 288 P C -0.609 176.618 177.300 -0.121 0.000 1.204 288 P CA -0.233 62.711 63.100 -0.259 0.000 0.768 288 P CB 0.601 32.421 31.700 0.200 0.000 0.842 289 A N 3.257 126.051 122.820 -0.043 0.000 2.990 289 A HA 0.297 4.596 4.320 -0.036 0.000 0.282 289 A C 0.922 178.473 177.584 -0.055 0.000 1.688 289 A CA -0.333 51.673 52.037 -0.051 0.000 1.391 289 A CB -1.321 17.652 19.000 -0.045 0.000 1.112 289 A HN 0.597 nan 8.150 nan 0.000 0.588 290 T N -1.133 113.377 114.554 -0.072 0.000 2.932 290 T HA 0.430 4.758 4.350 -0.036 0.000 0.312 290 T C -0.583 174.110 174.700 -0.012 0.000 1.071 290 T CA 0.089 62.084 62.100 -0.174 0.000 1.128 290 T CB 0.551 69.355 68.868 -0.107 0.000 0.984 290 T HN 0.607 nan 8.240 nan 0.000 0.549 291 F N 1.081 120.849 119.950 -0.304 0.000 2.651 291 F HA 0.577 5.095 4.527 -0.014 0.000 0.329 291 F C 0.642 176.319 175.800 -0.204 0.000 1.186 291 F CA -1.225 56.658 58.000 -0.195 0.000 1.046 291 F CB 0.709 39.616 39.000 -0.156 0.000 1.296 291 F HN 0.786 nan 8.300 nan 0.000 0.497 292 A N 6.297 128.831 122.820 -0.477 0.000 1.892 292 A HA -0.052 4.246 4.320 -0.036 0.000 0.218 292 A C -0.949 176.356 177.584 -0.465 0.000 1.188 292 A CA 2.207 53.994 52.037 -0.417 0.000 0.631 292 A CB -1.744 17.064 19.000 -0.320 0.000 0.822 292 A HN 0.641 nan 8.150 nan 0.000 0.447 293 P HA -0.150 nan 4.420 nan 0.000 0.216 293 P C 1.631 178.805 177.300 -0.210 0.000 1.154 293 P CA 1.681 64.543 63.100 -0.396 0.000 0.865 293 P CB -0.144 31.296 31.700 -0.434 0.000 0.789 294 V N 0.176 119.998 119.914 -0.154 0.000 2.283 294 V HA -0.233 3.866 4.120 -0.036 0.000 0.243 294 V C 2.414 178.463 176.094 -0.076 0.000 1.039 294 V CA 1.997 64.268 62.300 -0.048 0.000 1.016 294 V CB -1.403 30.417 31.823 -0.004 0.000 0.650 294 V HN 0.246 nan 8.190 nan 0.000 0.449 295 N N 0.981 119.571 118.700 -0.183 0.000 2.060 295 N HA -0.283 4.435 4.740 -0.036 0.000 0.195 295 N C 1.611 177.022 175.510 -0.166 0.000 1.028 295 N CA 2.500 55.482 53.050 -0.113 0.000 0.861 295 N CB -0.347 38.027 38.487 -0.188 0.000 1.029 295 N HN 0.669 nan 8.380 nan 0.000 0.428 296 N N -0.272 118.239 118.700 -0.316 0.000 2.188 296 N HA -0.093 4.626 4.740 -0.036 0.000 0.184 296 N C 1.889 177.287 175.510 -0.186 0.000 1.018 296 N CA 0.809 53.612 53.050 -0.411 0.000 0.858 296 N CB 0.138 38.364 38.487 -0.435 0.000 0.989 296 N HN 0.051 nan 8.380 nan 0.000 0.426 297 V N 1.720 121.568 119.914 -0.110 0.000 2.270 297 V HA -0.221 3.877 4.120 -0.036 0.000 0.245 297 V C 2.478 178.539 176.094 -0.055 0.000 1.043 297 V CA 1.952 64.219 62.300 -0.054 0.000 1.014 297 V CB -0.838 30.988 31.823 0.006 0.000 0.645 297 V HN 0.309 nan 8.190 nan 0.000 0.447 298 A N 0.017 122.847 122.820 0.018 0.000 1.883 298 A HA -0.185 4.113 4.320 -0.036 0.000 0.217 298 A C 2.430 180.009 177.584 -0.008 0.000 1.186 298 A CA 2.415 54.496 52.037 0.073 0.000 0.624 298 A CB -0.935 18.173 19.000 0.179 0.000 0.822 298 A HN 0.591 nan 8.150 nan 0.000 0.444 299 A N -0.211 122.605 122.820 -0.007 0.000 1.877 299 A HA 0.128 4.427 4.320 -0.036 0.000 0.216 299 A C 2.550 180.110 177.584 -0.040 0.000 1.186 299 A CA 2.346 54.384 52.037 0.002 0.000 0.620 299 A CB -1.157 17.859 19.000 0.026 0.000 0.822 299 A HN 1.150 nan 8.150 nan 0.000 0.443 300 A N -0.418 122.358 122.820 -0.073 0.000 1.883 300 A HA -0.080 4.219 4.320 -0.036 0.000 0.217 300 A C 2.178 179.661 177.584 -0.169 0.000 1.186 300 A CA 1.678 53.664 52.037 -0.084 0.000 0.624 300 A CB -0.598 18.357 19.000 -0.075 0.000 0.822 300 A HN 0.482 nan 8.150 nan 0.000 0.444 301 L N -1.337 119.684 121.223 -0.337 0.000 2.179 301 L HA -0.128 4.191 4.340 -0.036 0.000 0.208 301 L C 2.740 179.239 176.870 -0.618 0.000 1.096 301 L CA 0.827 55.275 54.840 -0.652 0.000 0.779 301 L CB -0.624 40.661 42.059 -1.289 0.000 0.922 301 L HN 0.652 nan 8.230 nan 0.000 0.443 302 C N 0.446 119.517 119.300 -0.382 0.000 2.393 302 C HA -0.236 4.202 4.460 -0.036 0.000 0.276 302 C C 3.133 178.112 174.990 -0.018 0.000 1.215 302 C CA 1.182 60.165 59.018 -0.057 0.000 1.743 302 C CB -0.660 27.108 27.740 0.047 0.000 2.044 302 C HN 0.577 nan 8.230 nan 0.000 0.464 303 A N 0.277 123.079 122.820 -0.031 0.000 1.902 303 A HA 0.123 4.421 4.320 -0.036 0.000 0.217 303 A C 2.506 180.102 177.584 0.019 0.000 1.181 303 A CA 2.300 54.344 52.037 0.012 0.000 0.623 303 A CB -1.242 17.766 19.000 0.014 0.000 0.818 303 A HN 0.924 nan 8.150 nan 0.000 0.443 304 A N 0.081 122.888 122.820 -0.023 0.000 1.917 304 A HA -0.252 4.046 4.320 -0.036 0.000 0.219 304 A C 1.793 179.397 177.584 0.033 0.000 1.182 304 A CA 2.199 54.240 52.037 0.006 0.000 0.633 304 A CB -0.720 18.257 19.000 -0.039 0.000 0.819 304 A HN 0.452 nan 8.150 nan 0.000 0.448 305 D N -0.745 119.672 120.400 0.028 0.000 2.144 305 D HA -0.067 4.551 4.640 -0.036 0.000 0.200 305 D C 2.009 178.364 176.300 0.092 0.000 0.978 305 D CA 1.166 55.207 54.000 0.068 0.000 0.833 305 D CB -0.209 40.670 40.800 0.131 0.000 0.961 305 D HN 0.209 nan 8.370 nan 0.000 0.470 306 V N 0.797 120.768 119.914 0.095 0.000 2.307 306 V HA -0.190 3.909 4.120 -0.036 0.000 0.245 306 V C 2.465 178.655 176.094 0.161 0.000 1.045 306 V CA 1.000 63.384 62.300 0.139 0.000 1.024 306 V CB -0.328 31.563 31.823 0.112 0.000 0.651 306 V HN 0.207 nan 8.190 nan 0.000 0.449 307 I N -0.200 120.448 120.570 0.131 0.000 2.151 307 I HA -0.347 3.801 4.170 -0.036 0.000 0.243 307 I C 2.569 178.766 176.117 0.134 0.000 1.080 307 I CA 1.945 63.343 61.300 0.163 0.000 1.339 307 I CB -0.467 37.669 38.000 0.227 0.000 1.039 307 I HN 0.292 nan 8.210 nan 0.000 0.409 308 K N 0.028 120.432 120.400 0.007 0.000 2.057 308 K HA -0.180 4.119 4.320 -0.036 0.000 0.206 308 K C 2.113 178.610 176.600 -0.172 0.000 1.050 308 K CA 1.431 57.527 56.287 -0.318 0.000 0.935 308 K CB -0.323 31.945 32.500 -0.387 0.000 0.715 308 K HN 0.132 nan 8.250 nan 0.000 0.439 309 F N 1.826 121.689 119.950 -0.146 0.000 2.095 309 F HA -0.204 4.301 4.527 -0.037 0.000 0.298 309 F C 1.789 177.534 175.800 -0.093 0.000 1.104 309 F CA 1.495 59.428 58.000 -0.111 0.000 1.232 309 F CB -0.076 38.883 39.000 -0.068 0.000 0.987 309 F HN -0.093 nan 8.300 nan 0.000 0.475 310 I N -0.439 120.094 120.570 -0.062 0.000 2.333 310 I HA -0.092 4.056 4.170 -0.036 0.000 0.246 310 I C 2.704 178.725 176.117 -0.160 0.000 1.106 310 I CA 1.133 62.344 61.300 -0.149 0.000 1.411 310 I CB -1.255 36.751 38.000 0.010 0.000 1.082 310 I HN 0.240 nan 8.210 nan 0.000 0.420 311 G N 0.201 108.953 108.800 -0.079 0.000 2.448 311 G HA2 -0.216 3.722 3.960 -0.036 0.000 0.219 311 G HA3 -0.216 3.722 3.960 -0.036 0.000 0.219 311 G C 1.111 175.970 174.900 -0.068 0.000 1.127 311 G CA 0.582 45.661 45.100 -0.034 0.000 0.766 311 G HN 0.408 nan 8.290 nan 0.000 0.552 312 K N -1.957 118.331 120.400 -0.187 0.000 3.349 312 K HA -0.310 3.988 4.320 -0.036 0.000 0.310 312 K C 1.232 177.727 176.600 -0.174 0.000 1.267 312 K CA 1.242 57.400 56.287 -0.215 0.000 0.920 312 K CB -1.964 30.418 32.500 -0.197 0.000 1.240 312 K HN 0.773 nan 8.250 nan 0.000 0.453 313 Y N -1.605 118.573 120.300 -0.204 0.000 2.517 313 Y HA 0.374 4.900 4.550 -0.040 0.000 0.281 313 Y C 0.682 176.464 175.900 -0.196 0.000 1.125 313 Y CA 0.285 58.262 58.100 -0.204 0.000 1.283 313 Y CB 0.567 38.892 38.460 -0.225 0.000 1.042 313 Y HN 0.036 nan 8.280 nan 0.000 0.547 314 S N 0.169 115.469 115.700 -0.666 0.000 2.547 314 S HA 0.276 4.724 4.470 -0.036 0.000 0.270 314 S C -1.581 172.799 174.600 -0.367 0.000 1.150 314 S CA -0.959 56.947 58.200 -0.490 0.000 0.850 314 S CB 1.080 63.814 63.200 -0.778 0.000 1.118 314 S HN 0.242 nan 8.310 nan 0.000 0.461 315 E N 2.813 122.902 120.200 -0.186 0.000 2.299 315 E HA 0.262 4.590 4.350 -0.036 0.000 0.272 315 E C -2.410 174.139 176.600 -0.085 0.000 1.043 315 E CA -1.790 54.546 56.400 -0.107 0.000 0.895 315 E CB 0.041 29.714 29.700 -0.045 0.000 1.011 315 E HN 0.365 nan 8.360 nan 0.000 0.432 316 P HA -0.020 nan 4.420 nan 0.000 0.264 316 P C 0.873 178.199 177.300 0.043 0.000 1.183 316 P CA 0.121 63.230 63.100 0.013 0.000 0.763 316 P CB 0.582 32.315 31.700 0.054 0.000 0.807 317 L N 1.874 123.162 121.223 0.109 0.000 2.131 317 L HA -0.153 4.165 4.340 -0.036 0.000 0.210 317 L C 1.866 178.761 176.870 0.041 0.000 1.092 317 L CA 1.981 56.893 54.840 0.120 0.000 0.759 317 L CB -0.720 41.495 42.059 0.260 0.000 0.903 317 L HN 0.441 nan 8.230 nan 0.000 0.435 318 S N -0.818 114.911 115.700 0.049 0.000 2.634 318 S HA 0.178 4.626 4.470 -0.036 0.000 0.221 318 S C 0.644 175.197 174.600 -0.078 0.000 0.952 318 S CA -0.456 57.691 58.200 -0.088 0.000 0.930 318 S CB -0.599 62.536 63.200 -0.107 0.000 0.780 318 S HN 0.194 nan 8.310 nan 0.000 0.498 319 L N 2.779 123.972 121.223 -0.050 0.000 2.534 319 L HA 0.124 4.442 4.340 -0.036 0.000 0.271 319 L C 0.412 177.244 176.870 -0.064 0.000 1.178 319 L CA -0.115 54.688 54.840 -0.062 0.000 0.907 319 L CB -0.318 41.719 42.059 -0.037 0.000 1.164 319 L HN 0.322 nan 8.230 nan 0.000 0.482 320 N N 2.070 120.730 118.700 -0.066 0.000 2.708 320 N HA -0.199 4.519 4.740 -0.036 0.000 0.251 320 N C -0.571 174.894 175.510 -0.075 0.000 1.123 320 N CA 1.224 54.240 53.050 -0.057 0.000 0.739 320 N CB -0.673 37.786 38.487 -0.046 0.000 1.113 320 N HN 0.641 nan 8.380 nan 0.000 0.561 321 K N -0.093 120.248 120.400 -0.097 0.000 2.523 321 K HA 0.390 4.689 4.320 -0.036 0.000 0.257 321 K C -0.440 176.061 176.600 -0.166 0.000 0.932 321 K CA -0.616 55.593 56.287 -0.131 0.000 0.812 321 K CB 2.691 35.105 32.500 -0.144 0.000 1.326 321 K HN 0.038 nan 8.250 nan 0.000 0.433 322 R N 3.513 123.915 120.500 -0.163 0.000 2.310 322 R HA 0.459 4.777 4.340 -0.036 0.000 0.324 322 R C -1.138 175.048 176.300 -0.191 0.000 0.955 322 R CA -0.395 55.606 56.100 -0.164 0.000 0.830 322 R CB 0.548 30.787 30.300 -0.101 0.000 1.154 322 R HN 0.547 nan 8.270 nan 0.000 0.458 323 I N 3.288 123.660 120.570 -0.329 0.000 2.404 323 I HA 0.430 4.578 4.170 -0.036 0.000 0.293 323 I C 0.417 176.500 176.117 -0.057 0.000 0.992 323 I CA -0.808 60.325 61.300 -0.278 0.000 1.149 323 I CB 2.261 39.905 38.000 -0.593 0.000 1.315 323 I HN 0.709 nan 8.210 nan 0.000 0.446 324 G N 6.884 115.778 108.800 0.157 0.000 2.416 324 G HA2 0.760 4.698 3.960 -0.036 0.000 0.324 324 G HA3 0.760 4.698 3.960 -0.036 0.000 0.324 324 G C -0.794 174.384 174.900 0.464 0.000 1.194 324 G CA -0.450 44.799 45.100 0.248 0.000 0.922 324 G HN 0.487 nan 8.290 nan 0.000 0.467 325 I N 2.036 122.830 120.570 0.372 0.000 2.389 325 I HA 0.276 4.425 4.170 -0.036 0.000 0.288 325 I C -0.016 176.357 176.117 0.427 0.000 0.999 325 I CA -0.771 60.804 61.300 0.457 0.000 1.129 325 I CB 1.596 39.786 38.000 0.317 0.000 1.288 325 I HN 0.392 nan 8.210 nan 0.000 0.444 326 W N 3.981 125.342 121.300 0.102 0.000 2.126 326 W HA 0.079 4.708 4.660 -0.051 0.000 0.346 326 W C 1.217 177.787 176.519 0.084 0.000 1.279 326 W CA -0.251 57.146 57.345 0.086 0.000 1.259 326 W CB 1.242 30.741 29.460 0.065 0.000 1.133 326 W HN 0.614 nan 8.180 nan 0.000 0.592 327 S N -1.172 114.682 115.700 0.258 0.000 2.520 327 S HA -0.103 4.346 4.470 -0.036 0.000 0.219 327 S C 0.536 175.241 174.600 0.174 0.000 1.028 327 S CA 0.369 58.686 58.200 0.196 0.000 0.921 327 S CB -0.072 63.231 63.200 0.173 0.000 0.844 327 S HN 0.540 nan 8.310 nan 0.000 0.495 328 D N 0.357 120.868 120.400 0.186 0.000 2.363 328 D HA 0.323 4.941 4.640 -0.036 0.000 0.214 328 D C 0.246 176.641 176.300 0.158 0.000 1.093 328 D CA -0.140 53.944 54.000 0.141 0.000 0.837 328 D CB 0.074 40.933 40.800 0.098 0.000 0.948 328 D HN 0.491 nan 8.370 nan 0.000 0.507 329 E N -0.415 119.909 120.200 0.206 0.000 2.413 329 E HA 0.397 4.726 4.350 -0.036 0.000 0.277 329 E C -0.871 175.791 176.600 0.103 0.000 0.958 329 E CA -0.918 55.553 56.400 0.118 0.000 0.779 329 E CB 2.277 32.014 29.700 0.062 0.000 1.278 329 E HN -0.009 nan 8.360 nan 0.000 0.456 330 I N 2.743 123.332 120.570 0.033 0.000 2.278 330 I HA 0.221 4.369 4.170 -0.036 0.000 0.296 330 I C -0.166 175.925 176.117 -0.043 0.000 1.121 330 I CA 0.423 61.738 61.300 0.025 0.000 1.267 330 I CB 0.028 38.039 38.000 0.018 0.000 1.447 330 I HN 0.141 nan 8.210 nan 0.000 0.509 331 K N 6.896 127.276 120.400 -0.032 0.000 2.570 331 K HA 0.537 4.836 4.320 -0.036 0.000 0.256 331 K C -1.963 174.618 176.600 -0.032 0.000 0.939 331 K CA -0.639 55.527 56.287 -0.201 0.000 0.833 331 K CB 2.517 34.617 32.500 -0.666 0.000 1.318 331 K HN 0.500 nan 8.250 nan 0.000 0.433 332 I N 3.276 123.830 120.570 -0.026 0.000 2.533 332 I HA 0.432 4.580 4.170 -0.036 0.000 0.290 332 I C -1.592 174.595 176.117 0.117 0.000 1.056 332 I CA -0.560 60.826 61.300 0.144 0.000 1.057 332 I CB 1.528 39.621 38.000 0.154 0.000 1.240 332 I HN 0.735 nan 8.210 nan 0.000 0.423 333 H N 5.755 124.912 119.070 0.146 0.000 2.759 333 H HA 0.503 5.035 4.556 -0.039 0.000 0.354 333 H C -1.485 173.918 175.328 0.125 0.000 1.074 333 H CA -0.510 55.598 56.048 0.100 0.000 1.226 333 H CB 2.109 31.930 29.762 0.098 0.000 1.648 333 H HN 0.642 nan 8.280 nan 0.000 0.529 334 S N 3.945 119.373 115.700 -0.452 0.000 2.537 334 S HA 0.441 4.889 4.470 -0.036 0.000 0.301 334 S C -0.649 173.694 174.600 -0.427 0.000 1.092 334 S CA -0.978 57.031 58.200 -0.319 0.000 1.048 334 S CB 2.545 65.614 63.200 -0.218 0.000 1.053 334 S HN 0.657 nan 8.310 nan 0.000 0.501 335 Q N 1.932 121.621 119.800 -0.185 0.000 2.307 335 Q HA 0.365 4.683 4.340 -0.036 0.000 0.262 335 Q C -0.516 175.419 176.000 -0.109 0.000 0.961 335 Q CA -0.728 55.014 55.803 -0.102 0.000 0.882 335 Q CB 1.216 29.939 28.738 -0.025 0.000 1.264 335 Q HN 0.725 nan 8.270 nan 0.000 0.446 336 N N 3.232 121.878 118.700 -0.089 0.000 2.447 336 N HA -0.002 4.717 4.740 -0.036 0.000 0.263 336 N C -0.498 174.966 175.510 -0.077 0.000 1.226 336 N CA 0.643 53.647 53.050 -0.077 0.000 0.906 336 N CB 0.628 39.082 38.487 -0.056 0.000 1.060 336 N HN 0.647 nan 8.380 nan 0.000 0.468 337 M N 2.753 122.307 119.600 -0.075 0.000 3.004 337 M HA 0.204 4.663 4.480 -0.036 0.000 0.365 337 M C 0.716 176.992 176.300 -0.040 0.000 1.317 337 M CA -0.561 54.696 55.300 -0.072 0.000 0.821 337 M CB 0.236 32.787 32.600 -0.082 0.000 1.387 337 M HN 0.383 nan 8.290 nan 0.000 0.501 338 G N 1.334 110.113 108.800 -0.035 0.000 2.594 338 G HA2 0.266 4.204 3.960 -0.036 0.000 0.243 338 G HA3 0.266 4.204 3.960 -0.036 0.000 0.243 338 G C 0.085 174.980 174.900 -0.007 0.000 1.229 338 G CA -0.320 44.768 45.100 -0.021 0.000 0.843 338 G HN 0.520 nan 8.290 nan 0.000 0.578 339 R N -0.294 120.207 120.500 0.002 0.000 2.640 339 R HA 0.316 4.634 4.340 -0.036 0.000 0.270 339 R C 0.005 176.310 176.300 0.008 0.000 1.024 339 R CA 0.560 56.669 56.100 0.015 0.000 1.085 339 R CB 0.416 30.724 30.300 0.015 0.000 0.963 339 R HN 0.429 nan 8.270 nan 0.000 0.426 340 S N 4.471 120.179 115.700 0.014 0.000 2.594 340 S HA 0.468 4.917 4.470 -0.036 0.000 0.296 340 S C -2.024 172.584 174.600 0.012 0.000 1.124 340 S CA -1.543 56.662 58.200 0.008 0.000 1.011 340 S CB 1.718 64.920 63.200 0.004 0.000 1.016 340 S HN 0.706 nan 8.310 nan 0.000 0.485 341 P HA 0.074 nan 4.420 nan 0.000 0.236 341 P C 0.825 178.130 177.300 0.009 0.000 1.177 341 P CA 0.442 63.548 63.100 0.009 0.000 0.773 341 P CB 0.078 31.782 31.700 0.006 0.000 0.878 342 V N -0.478 119.441 119.914 0.008 0.000 3.647 342 V HA 0.047 4.145 4.120 -0.036 0.000 0.279 342 V C 1.543 177.643 176.094 0.009 0.000 1.314 342 V CA -0.200 62.105 62.300 0.007 0.000 1.125 342 V CB -0.993 30.832 31.823 0.005 0.000 0.907 342 V HN 0.194 nan 8.190 nan 0.000 0.434 343 C N 0.947 120.254 119.300 0.012 0.000 2.648 343 C HA 0.156 4.595 4.460 -0.036 0.000 0.419 343 C C 2.115 177.114 174.990 0.015 0.000 1.352 343 C CA 0.367 59.394 59.018 0.015 0.000 1.816 343 C CB 0.212 27.964 27.740 0.020 0.000 2.598 343 C HN 0.519 nan 8.230 nan 0.000 0.598 344 S N 3.109 118.818 115.700 0.016 0.000 2.607 344 S HA -0.026 4.423 4.470 -0.036 0.000 0.224 344 S C 1.285 175.892 174.600 0.011 0.000 0.969 344 S CA 0.606 58.814 58.200 0.013 0.000 0.927 344 S CB 0.000 63.209 63.200 0.015 0.000 0.772 344 S HN 0.816 nan 8.310 nan 0.000 0.533 345 V N -0.304 119.618 119.914 0.014 0.000 2.996 345 V HA 0.077 4.175 4.120 -0.036 0.000 0.235 345 V C 1.541 177.641 176.094 0.010 0.000 1.205 345 V CA 0.845 63.150 62.300 0.009 0.000 1.225 345 V CB 0.621 32.448 31.823 0.007 0.000 0.995 345 V HN 0.711 nan 8.190 nan 0.000 0.484 346 C N 0.089 119.401 119.300 0.020 0.000 3.365 346 C HA 0.683 5.121 4.460 -0.036 0.000 0.266 346 C C 1.316 176.325 174.990 0.032 0.000 1.631 346 C CA -0.583 58.455 59.018 0.033 0.000 1.789 346 C CB -1.274 26.503 27.740 0.061 0.000 3.088 346 C HN 0.378 nan 8.230 nan 0.000 0.547 347 G N 0.000 108.814 108.800 0.023 0.000 5.446 347 G HA2 0.000 3.938 3.960 -0.036 0.000 0.244 347 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 347 G CA 0.000 45.111 45.100 0.018 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925