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 3fhq_1_D DATA FIRST_RESID 2 DATA SEQUENCE TYNGPLSSHW FPEELAQWEP DSDPDAPFNR SHVPLEPGRV ADRVNANADK DATA SEQUENCE DAHLVSLSAL NRHTSGVPSQ GAPVFYENTF SYWHYTDLMV YWAGSAGEGI DATA SEQUENCE IVPPSADVID ASHRNGVPIL GNVFFPPTVY GGQLEWLEQM LEQEEDGSFP DATA SEQUENCE LADKLLEVAD YYGFDGWFIN QETEGADEGT AEAMQAFLVY LQEQKPEGMH DATA SEQUENCE IMWYDSMIDT GAIAWQNHLT DRNKMYLQNG STRVADSMFL NFWWRDQRQS DATA SEQUENCE NELAQALGRS PYDLYAGVDV EARGTSTPVQ WEGLFPEXEK AHTSLGLYRP DATA SEQUENCE DWAFQSSETM EAFYEKELQF WVGSTGNPAE TDGQSNWPGM AHWFPAKSTA DATA SEQUENCE TSVPFVTHFN TGSGAQFSAE GKTVSEQEWN NRSLQDVLPT WRWIQHGGDL DATA SEQUENCE EATFSWEEAF EGGSSLQWHG SLAEGEHAQI ELYQTELPIS EGTSLTWTFK DATA SEQUENCE SEHDNDLNVG FRLDXXXDFR YVEGEQRESI NGWTQWTLPL DAFAGQTITG DATA SEQUENCE LAFAAEGNET GLAEFYTGQL AVGXXXXXPA APNVNVRQYD PDPSGIQLVW DATA SEQUENCE EXXXNVHHYR VYKETKHGKE LIGTSAGDRI YIEGLVEEXX XXXVRLHIEA DATA SEQUENCE LSETFVPSDA RMID 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.783 174.700 0.139 0.000 1.109 2 T CA 0.000 62.158 62.100 0.097 0.000 1.349 2 T CB 0.000 68.925 68.868 0.095 0.000 0.612 3 Y N 2.895 123.218 120.300 0.039 0.000 2.393 3 Y HA 0.617 5.161 4.550 -0.010 0.000 0.338 3 Y C 0.244 176.159 175.900 0.025 0.000 1.029 3 Y CA -0.223 57.904 58.100 0.045 0.000 1.239 3 Y CB 0.706 39.180 38.460 0.023 0.000 1.170 3 Y HN 0.043 nan 8.280 nan 0.000 0.515 4 N N 3.930 122.314 118.700 -0.526 0.000 2.282 4 N HA 0.219 4.951 4.740 -0.013 0.000 0.240 4 N C 0.172 175.203 175.510 -0.799 0.000 1.182 4 N CA 0.139 52.915 53.050 -0.456 0.000 0.874 4 N CB 0.939 39.353 38.487 -0.122 0.000 1.126 4 N HN 0.821 nan 8.380 nan 0.000 0.516 5 G N 0.316 107.980 108.800 -1.893 0.000 2.532 5 G HA2 0.411 4.363 3.960 -0.013 0.000 0.291 5 G HA3 0.411 4.363 3.960 -0.013 0.000 0.291 5 G C -2.607 171.633 174.900 -1.101 0.000 1.349 5 G CA -1.115 42.716 45.100 -2.114 0.000 1.038 5 G HN -0.052 nan 8.290 nan 0.000 0.518 6 P HA 0.257 nan 4.420 nan 0.000 0.268 6 P C -0.592 176.608 177.300 -0.167 0.000 1.205 6 P CA 0.146 62.889 63.100 -0.595 0.000 0.771 6 P CB 0.723 31.741 31.700 -1.137 0.000 0.858 7 L N 1.207 122.399 121.223 -0.051 0.000 2.354 7 L HA 0.383 4.715 4.340 -0.013 0.000 0.269 7 L C 0.698 177.542 176.870 -0.043 0.000 1.005 7 L CA -0.994 53.851 54.840 0.007 0.000 0.819 7 L CB 2.042 44.129 42.059 0.047 0.000 1.311 7 L HN 0.293 nan 8.230 nan 0.000 0.423 8 S N 0.823 116.484 115.700 -0.064 0.000 2.558 8 S HA 0.121 4.583 4.470 -0.013 0.000 0.288 8 S C 0.172 174.667 174.600 -0.175 0.000 1.318 8 S CA -0.347 57.770 58.200 -0.139 0.000 1.056 8 S CB 0.447 63.563 63.200 -0.140 0.000 0.853 8 S HN 0.580 nan 8.310 nan 0.000 0.505 9 S N 2.964 118.471 115.700 -0.322 0.000 2.601 9 S HA 0.476 4.938 4.470 -0.013 0.000 0.271 9 S C -0.641 173.471 174.600 -0.813 0.000 1.305 9 S CA -0.468 57.325 58.200 -0.678 0.000 1.022 9 S CB 0.331 63.060 63.200 -0.786 0.000 0.940 9 S HN 0.910 nan 8.310 nan 0.000 0.525 10 H N -1.544 116.911 119.070 -1.025 0.000 3.046 10 H HA 0.670 5.217 4.556 -0.015 0.000 0.363 10 H C -1.909 172.905 175.328 -0.858 0.000 1.203 10 H CA -1.041 54.518 56.048 -0.815 0.000 1.169 10 H CB 0.739 30.219 29.762 -0.469 0.000 1.851 10 H HN 0.496 nan 8.280 nan 0.000 0.546 11 W N 1.885 123.073 121.300 -0.188 0.000 3.127 11 W HA 0.421 5.074 4.660 -0.013 0.000 0.330 11 W C -1.452 174.833 176.519 -0.390 0.000 1.187 11 W CA -1.090 56.120 57.345 -0.223 0.000 1.198 11 W CB 1.663 31.021 29.460 -0.169 0.000 1.408 11 W HN 0.445 nan 8.180 nan 0.000 0.529 12 F N 1.801 121.792 119.950 0.067 0.000 2.370 12 F HA 0.270 4.791 4.527 -0.010 0.000 0.324 12 F C -1.090 174.691 175.800 -0.031 0.000 1.116 12 F CA -1.905 55.998 58.000 -0.163 0.000 1.123 12 F CB -0.042 38.795 39.000 -0.272 0.000 1.238 12 F HN -0.007 nan 8.300 nan 0.000 0.536 13 P HA -0.185 nan 4.420 nan 0.000 0.216 13 P C 1.222 178.601 177.300 0.132 0.000 1.150 13 P CA 1.543 64.722 63.100 0.132 0.000 0.843 13 P CB 0.239 32.064 31.700 0.208 0.000 0.787 14 E N -0.422 119.883 120.200 0.175 0.000 2.274 14 E HA -0.136 4.206 4.350 -0.013 0.000 0.194 14 E C 1.802 178.483 176.600 0.135 0.000 0.996 14 E CA 0.907 57.393 56.400 0.143 0.000 0.840 14 E CB -0.368 29.420 29.700 0.146 0.000 0.772 14 E HN 0.473 nan 8.360 nan 0.000 0.491 15 E N 0.367 120.680 120.200 0.187 0.000 2.107 15 E HA -0.131 4.211 4.350 -0.013 0.000 0.191 15 E C 2.007 178.653 176.600 0.076 0.000 0.982 15 E CA 0.349 56.879 56.400 0.217 0.000 0.809 15 E CB -0.063 29.863 29.700 0.375 0.000 0.756 15 E HN 0.037 nan 8.360 nan 0.000 0.459 16 L N 1.394 122.552 121.223 -0.110 0.000 2.017 16 L HA -0.128 4.204 4.340 -0.013 0.000 0.208 16 L C 2.274 179.038 176.870 -0.177 0.000 1.073 16 L CA 2.021 56.574 54.840 -0.480 0.000 0.745 16 L CB -0.853 40.919 42.059 -0.479 0.000 0.894 16 L HN 0.075 nan 8.230 nan 0.000 0.432 17 A N -0.392 122.397 122.820 -0.052 0.000 1.915 17 A HA -0.296 4.016 4.320 -0.013 0.000 0.220 17 A C 1.931 179.525 177.584 0.016 0.000 1.198 17 A CA 2.236 54.274 52.037 0.002 0.000 0.647 17 A CB -0.767 18.255 19.000 0.037 0.000 0.825 17 A HN 0.780 nan 8.150 nan 0.000 0.456 18 Q N -2.424 117.401 119.800 0.041 0.000 2.222 18 Q HA 0.132 4.464 4.340 -0.013 0.000 0.206 18 Q C 0.037 176.075 176.000 0.064 0.000 0.877 18 Q CA -0.526 55.302 55.803 0.042 0.000 0.958 18 Q CB -0.259 28.509 28.738 0.050 0.000 1.075 18 Q HN 0.707 nan 8.270 nan 0.000 0.483 19 W N 2.646 123.859 121.300 -0.146 0.000 2.311 19 W HA 0.234 4.887 4.660 -0.013 0.000 0.310 19 W C -0.649 175.779 176.519 -0.151 0.000 1.274 19 W CA -0.097 57.161 57.345 -0.145 0.000 1.215 19 W CB 0.883 30.150 29.460 -0.322 0.000 1.227 19 W HN -0.070 nan 8.180 nan 0.000 0.523 20 E N 7.153 126.821 120.200 -0.887 0.000 2.246 20 E HA 0.151 4.493 4.350 -0.013 0.000 0.266 20 E C -1.943 173.876 176.600 -1.302 0.000 0.880 20 E CA -1.775 54.016 56.400 -1.015 0.000 0.762 20 E CB 1.992 31.395 29.700 -0.494 0.000 1.180 20 E HN 0.229 nan 8.360 nan 0.000 0.416 21 P HA -0.166 nan 4.420 nan 0.000 0.216 21 P C 0.683 177.686 177.300 -0.494 0.000 1.153 21 P CA 1.161 63.609 63.100 -1.086 0.000 0.858 21 P CB 0.418 31.227 31.700 -1.484 0.000 0.789 22 D N -1.423 118.735 120.400 -0.404 0.000 2.263 22 D HA -0.094 4.538 4.640 -0.013 0.000 0.208 22 D C 1.613 177.828 176.300 -0.142 0.000 0.971 22 D CA 1.319 55.202 54.000 -0.195 0.000 0.867 22 D CB -0.408 40.290 40.800 -0.169 0.000 0.929 22 D HN 0.199 nan 8.370 nan 0.000 0.492 23 S N -0.657 114.924 115.700 -0.198 0.000 2.650 23 S HA 0.029 4.491 4.470 -0.013 0.000 0.240 23 S C -0.059 174.499 174.600 -0.070 0.000 1.007 23 S CA -0.641 57.487 58.200 -0.119 0.000 0.984 23 S CB 0.377 63.505 63.200 -0.121 0.000 0.910 23 S HN -0.124 nan 8.310 nan 0.000 0.509 24 D N 2.390 122.757 120.400 -0.055 0.000 2.317 24 D HA 0.403 5.035 4.640 -0.013 0.000 0.234 24 D C -1.815 174.595 176.300 0.183 0.000 1.112 24 D CA -2.154 51.913 54.000 0.112 0.000 0.840 24 D CB 2.063 43.025 40.800 0.270 0.000 1.078 24 D HN 0.050 nan 8.370 nan 0.000 0.486 25 P HA -0.059 nan 4.420 nan 0.000 0.219 25 P C 0.316 177.895 177.300 0.465 0.000 1.146 25 P CA 0.846 64.095 63.100 0.248 0.000 0.808 25 P CB 0.493 32.253 31.700 0.100 0.000 0.779 26 D N -1.281 119.371 120.400 0.421 0.000 2.305 26 D HA 0.081 4.713 4.640 -0.013 0.000 0.206 26 D C 1.997 178.605 176.300 0.513 0.000 0.974 26 D CA 0.685 54.962 54.000 0.461 0.000 0.871 26 D CB -0.721 40.238 40.800 0.265 0.000 0.947 26 D HN -0.014 nan 8.370 nan 0.000 0.516 27 A N 1.787 124.933 122.820 0.543 0.000 1.927 27 A HA -0.159 4.153 4.320 -0.013 0.000 0.220 27 A C -0.301 177.680 177.584 0.662 0.000 1.185 27 A CA 1.457 53.945 52.037 0.752 0.000 0.639 27 A CB -1.457 17.941 19.000 0.664 0.000 0.820 27 A HN 0.213 nan 8.150 nan 0.000 0.451 28 P HA -0.027 nan 4.420 nan 0.000 0.222 28 P C 0.846 178.132 177.300 -0.024 0.000 1.153 28 P CA 0.685 63.876 63.100 0.152 0.000 0.798 28 P CB -0.168 31.486 31.700 -0.076 0.000 0.796 29 F N -0.481 119.521 119.950 0.087 0.000 2.502 29 F HA -0.010 4.506 4.527 -0.017 0.000 0.298 29 F C 1.736 177.506 175.800 -0.050 0.000 1.111 29 F CA 0.840 58.840 58.000 0.001 0.000 1.445 29 F CB -0.754 38.222 39.000 -0.040 0.000 1.081 29 F HN -0.059 nan 8.300 nan 0.000 0.558 30 N N 0.227 118.961 118.700 0.056 0.000 2.280 30 N HA 0.046 4.778 4.740 -0.013 0.000 0.192 30 N C -0.032 175.238 175.510 -0.401 0.000 1.109 30 N CA 0.111 52.963 53.050 -0.329 0.000 0.855 30 N CB 0.087 38.113 38.487 -0.768 0.000 0.974 30 N HN 0.206 nan 8.380 nan 0.000 0.482 31 R N 0.963 121.413 120.500 -0.083 0.000 2.347 31 R HA 0.152 4.484 4.340 -0.013 0.000 0.304 31 R C 0.391 176.622 176.300 -0.114 0.000 1.072 31 R CA -0.092 55.960 56.100 -0.081 0.000 0.980 31 R CB 0.717 30.878 30.300 -0.232 0.000 0.986 31 R HN -0.095 nan 8.270 nan 0.000 0.448 32 S N 1.605 117.241 115.700 -0.107 0.000 2.549 32 S HA 0.000 4.463 4.470 -0.013 0.000 0.283 32 S C 0.046 174.529 174.600 -0.195 0.000 1.320 32 S CA -0.344 57.809 58.200 -0.079 0.000 1.058 32 S CB 0.263 63.423 63.200 -0.065 0.000 0.882 32 S HN 0.629 nan 8.310 nan 0.000 0.498 33 H N 2.428 121.505 119.070 0.011 0.000 2.475 33 H HA 0.401 4.946 4.556 -0.018 0.000 0.276 33 H C -0.815 174.540 175.328 0.046 0.000 1.126 33 H CA -0.132 55.933 56.048 0.029 0.000 1.023 33 H CB 0.537 30.321 29.762 0.037 0.000 1.669 33 H HN 0.267 nan 8.280 nan 0.000 0.573 34 V N 2.641 122.631 119.914 0.126 0.000 2.357 34 V HA 0.279 4.391 4.120 -0.013 0.000 0.281 34 V C -2.336 173.879 176.094 0.201 0.000 1.015 34 V CA -2.043 60.331 62.300 0.123 0.000 0.827 34 V CB 1.694 33.564 31.823 0.078 0.000 1.018 34 V HN 0.141 nan 8.190 nan 0.000 0.432 35 P HA 0.134 nan 4.420 nan 0.000 0.271 35 P C -0.250 176.980 177.300 -0.117 0.000 1.218 35 P CA -0.489 62.633 63.100 0.036 0.000 0.780 35 P CB 0.584 32.283 31.700 -0.001 0.000 0.901 36 L N 2.829 123.721 121.223 -0.552 0.000 2.615 36 L HA -0.013 4.319 4.340 -0.013 0.000 0.271 36 L C 0.376 177.120 176.870 -0.210 0.000 1.183 36 L CA 0.691 55.156 54.840 -0.626 0.000 0.933 36 L CB -0.792 40.849 42.059 -0.696 0.000 1.199 36 L HN 0.261 nan 8.230 nan 0.000 0.487 37 E N 7.325 127.462 120.200 -0.105 0.000 2.351 37 E HA 0.155 4.497 4.350 -0.013 0.000 0.266 37 E C -2.159 174.418 176.600 -0.039 0.000 1.031 37 E CA -1.446 54.928 56.400 -0.043 0.000 0.911 37 E CB 0.190 29.883 29.700 -0.011 0.000 0.986 37 E HN 0.498 nan 8.360 nan 0.000 0.446 38 P HA 0.196 nan 4.420 nan 0.000 0.281 38 P C -0.119 177.182 177.300 0.001 0.000 1.249 38 P CA -0.333 62.760 63.100 -0.012 0.000 0.810 38 P CB 0.772 32.467 31.700 -0.009 0.000 1.008 39 G N 1.415 110.223 108.800 0.013 0.000 2.438 39 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.272 39 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.272 39 G C -0.247 174.660 174.900 0.011 0.000 0.991 39 G CA -0.491 44.619 45.100 0.017 0.000 1.348 39 G HN 0.582 nan 8.290 nan 0.000 0.483 40 R N -0.636 119.878 120.500 0.024 0.000 2.560 40 R HA 0.671 5.003 4.340 -0.013 0.000 0.270 40 R C 0.237 176.547 176.300 0.018 0.000 1.074 40 R CA -0.649 55.462 56.100 0.018 0.000 1.140 40 R CB 1.701 32.027 30.300 0.044 0.000 1.073 40 R HN 0.362 nan 8.270 nan 0.000 0.527 41 V N 1.143 121.055 119.914 -0.003 0.000 2.555 41 V HA 0.645 4.757 4.120 -0.013 0.000 0.302 41 V C -0.502 175.603 176.094 0.018 0.000 1.038 41 V CA -0.534 61.768 62.300 0.003 0.000 0.887 41 V CB 1.640 33.448 31.823 -0.024 0.000 0.991 41 V HN 0.939 nan 8.190 nan 0.000 0.434 42 A N 4.706 127.556 122.820 0.051 0.000 2.271 42 A HA 0.713 5.025 4.320 -0.013 0.000 0.288 42 A C -0.282 177.361 177.584 0.099 0.000 1.094 42 A CA -0.328 51.759 52.037 0.084 0.000 0.828 42 A CB 0.614 19.676 19.000 0.102 0.000 1.091 42 A HN 0.986 nan 8.150 nan 0.000 0.493 43 D N -0.975 119.519 120.400 0.157 0.000 2.487 43 D HA 0.475 5.107 4.640 -0.013 0.000 0.262 43 D C -0.141 176.280 176.300 0.201 0.000 1.130 43 D CA -0.668 53.482 54.000 0.250 0.000 1.038 43 D CB 0.893 41.964 40.800 0.451 0.000 1.142 43 D HN 0.427 nan 8.370 nan 0.000 0.575 44 R N -0.144 120.470 120.500 0.190 0.000 2.582 44 R HA 0.165 4.497 4.340 -0.013 0.000 0.453 44 R C 1.100 177.431 176.300 0.052 0.000 0.969 44 R CA 0.047 56.205 56.100 0.096 0.000 1.113 44 R CB 0.747 31.080 30.300 0.055 0.000 1.507 44 R HN 0.360 nan 8.270 nan 0.000 0.587 45 V N -1.983 117.973 119.914 0.070 0.000 3.041 45 V HA 0.080 4.192 4.120 -0.013 0.000 0.260 45 V C 0.700 176.769 176.094 -0.041 0.000 1.105 45 V CA 0.784 63.058 62.300 -0.043 0.000 1.125 45 V CB -0.212 31.494 31.823 -0.195 0.000 0.730 45 V HN 0.167 nan 8.190 nan 0.000 0.479 46 N N 0.668 119.361 118.700 -0.012 0.000 2.469 46 N HA 0.496 5.228 4.740 -0.013 0.000 0.253 46 N C 0.922 176.364 175.510 -0.114 0.000 0.970 46 N CA 0.536 53.542 53.050 -0.073 0.000 0.940 46 N CB 1.992 40.426 38.487 -0.088 0.000 1.128 46 N HN 0.281 nan 8.380 nan 0.000 0.503 47 A N 3.817 126.562 122.820 -0.125 0.000 2.015 47 A HA -0.163 4.149 4.320 -0.013 0.000 0.219 47 A C 1.802 179.281 177.584 -0.174 0.000 1.163 47 A CA 1.331 53.295 52.037 -0.121 0.000 0.646 47 A CB -0.334 18.606 19.000 -0.099 0.000 0.806 47 A HN 0.764 nan 8.150 nan 0.000 0.448 48 N N -0.143 118.389 118.700 -0.280 0.000 2.409 48 N HA 0.136 4.868 4.740 -0.013 0.000 0.179 48 N C 0.611 175.875 175.510 -0.411 0.000 1.032 48 N CA 0.724 53.533 53.050 -0.402 0.000 0.898 48 N CB -0.292 37.753 38.487 -0.737 0.000 0.971 48 N HN 0.386 nan 8.380 nan 0.000 0.441 49 A N 0.779 123.388 122.820 -0.352 0.000 2.477 49 A HA 0.192 4.504 4.320 -0.013 0.000 0.246 49 A C -0.072 177.387 177.584 -0.209 0.000 1.078 49 A CA -0.310 51.547 52.037 -0.300 0.000 0.770 49 A CB -0.010 18.886 19.000 -0.173 0.000 1.011 49 A HN 0.525 nan 8.150 nan 0.000 0.494 50 D N 1.115 121.370 120.400 -0.241 0.000 2.384 50 D HA 0.305 4.937 4.640 -0.013 0.000 0.250 50 D C 0.132 176.340 176.300 -0.153 0.000 1.029 50 D CA -0.657 53.234 54.000 -0.182 0.000 0.990 50 D CB 1.286 41.971 40.800 -0.191 0.000 1.175 50 D HN 0.553 nan 8.370 nan 0.000 0.532 51 K N -0.767 119.555 120.400 -0.129 0.000 2.358 51 K HA 0.148 4.460 4.320 -0.013 0.000 0.197 51 K C 0.205 176.684 176.600 -0.202 0.000 1.025 51 K CA -0.168 56.061 56.287 -0.096 0.000 1.104 51 K CB 0.596 33.068 32.500 -0.046 0.000 0.855 51 K HN 0.157 nan 8.250 nan 0.000 0.531 52 D N 2.249 122.441 120.400 -0.348 0.000 2.202 52 D HA 0.018 4.650 4.640 -0.013 0.000 0.214 52 D C 0.598 176.287 176.300 -1.018 0.000 0.967 52 D CA 0.532 54.117 54.000 -0.693 0.000 0.871 52 D CB -0.043 40.282 40.800 -0.793 0.000 1.020 52 D HN 0.291 nan 8.370 nan 0.000 0.474 53 A N 1.092 123.504 122.820 -0.680 0.000 2.511 53 A HA 0.173 4.485 4.320 -0.013 0.000 0.242 53 A C -0.317 177.307 177.584 0.067 0.000 1.069 53 A CA 0.251 52.128 52.037 -0.266 0.000 0.763 53 A CB -0.197 18.855 19.000 0.087 0.000 1.001 53 A HN 0.195 nan 8.150 nan 0.000 0.498 54 H N -0.071 119.228 119.070 0.382 0.000 2.570 54 H HA 0.733 5.280 4.556 -0.014 0.000 0.342 54 H C -0.556 175.084 175.328 0.520 0.000 1.245 54 H CA -0.615 55.720 56.048 0.478 0.000 1.318 54 H CB 1.426 31.450 29.762 0.436 0.000 1.694 54 H HN 0.617 nan 8.280 nan 0.000 0.592 55 L N 1.549 123.070 121.223 0.497 0.000 2.438 55 L HA 0.467 4.799 4.340 -0.013 0.000 0.270 55 L C -1.370 175.702 176.870 0.336 0.000 0.972 55 L CA -0.923 54.076 54.840 0.266 0.000 0.831 55 L CB 1.361 43.212 42.059 -0.345 0.000 1.273 55 L HN 0.525 nan 8.230 nan 0.000 0.405 56 V N 1.039 121.141 119.914 0.314 0.000 2.547 56 V HA 0.679 4.791 4.120 -0.013 0.000 0.299 56 V C -0.123 176.101 176.094 0.216 0.000 1.040 56 V CA -0.447 61.937 62.300 0.140 0.000 0.913 56 V CB 1.574 33.350 31.823 -0.080 0.000 0.992 56 V HN 0.740 nan 8.190 nan 0.000 0.449 57 S N 3.721 119.509 115.700 0.147 0.000 2.437 57 S HA 0.739 5.201 4.470 -0.013 0.000 0.305 57 S C -0.725 173.831 174.600 -0.073 0.000 1.109 57 S CA -0.493 57.752 58.200 0.074 0.000 1.099 57 S CB 0.809 64.026 63.200 0.029 0.000 1.004 57 S HN 0.638 nan 8.310 nan 0.000 0.475 58 L N 4.585 125.705 121.223 -0.173 0.000 2.272 58 L HA 0.464 4.796 4.340 -0.013 0.000 0.284 58 L C -0.146 176.481 176.870 -0.405 0.000 1.045 58 L CA 0.263 54.895 54.840 -0.345 0.000 0.842 58 L CB 0.743 42.408 42.059 -0.658 0.000 1.224 58 L HN 0.501 nan 8.230 nan 0.000 0.430 59 S N 1.748 117.266 115.700 -0.303 0.000 2.502 59 S HA 0.649 5.111 4.470 -0.013 0.000 0.304 59 S C 0.354 174.761 174.600 -0.321 0.000 1.097 59 S CA -0.744 57.237 58.200 -0.365 0.000 1.045 59 S CB 1.829 64.751 63.200 -0.463 0.000 1.019 59 S HN 0.569 nan 8.310 nan 0.000 0.481 60 A N 3.620 126.247 122.820 -0.322 0.000 3.048 60 A HA 0.272 4.584 4.320 -0.013 0.000 0.264 60 A C 1.134 178.457 177.584 -0.434 0.000 1.796 60 A CA -0.243 51.576 52.037 -0.364 0.000 1.445 60 A CB -1.102 17.737 19.000 -0.268 0.000 1.074 60 A HN 0.936 nan 8.150 nan 0.000 0.621 61 L N -0.218 120.729 121.223 -0.459 0.000 2.351 61 L HA -0.129 4.203 4.340 -0.013 0.000 0.220 61 L C 0.423 177.078 176.870 -0.359 0.000 1.127 61 L CA 0.763 55.395 54.840 -0.348 0.000 0.786 61 L CB -0.380 41.607 42.059 -0.120 0.000 0.914 61 L HN 0.542 nan 8.230 nan 0.000 0.443 62 N N -0.956 117.500 118.700 -0.407 0.000 2.296 62 N HA 0.165 4.897 4.740 -0.013 0.000 0.294 62 N C 0.476 175.778 175.510 -0.347 0.000 1.033 62 N CA -0.359 52.504 53.050 -0.313 0.000 0.839 62 N CB 2.026 40.422 38.487 -0.151 0.000 1.395 62 N HN -0.070 nan 8.380 nan 0.000 0.479 63 R N 0.757 121.060 120.500 -0.328 0.000 2.096 63 R HA -0.055 4.277 4.340 -0.013 0.000 0.235 63 R C -0.125 175.844 176.300 -0.552 0.000 1.127 63 R CA 1.327 57.170 56.100 -0.428 0.000 0.968 63 R CB 0.155 30.181 30.300 -0.456 0.000 0.861 63 R HN 0.553 nan 8.270 nan 0.000 0.440 64 H N -1.491 117.484 119.070 -0.158 0.000 2.573 64 H HA 0.158 4.707 4.556 -0.012 0.000 0.351 64 H C 0.635 175.842 175.328 -0.203 0.000 1.163 64 H CA -0.451 55.495 56.048 -0.170 0.000 1.205 64 H CB 2.251 31.935 29.762 -0.130 0.000 1.605 64 H HN -0.067 nan 8.280 nan 0.000 0.525 65 T N 1.263 115.750 114.554 -0.113 0.000 2.770 65 T HA -0.051 4.291 4.350 -0.013 0.000 0.263 65 T C 1.080 175.599 174.700 -0.302 0.000 1.039 65 T CA 1.199 63.163 62.100 -0.228 0.000 1.142 65 T CB 0.053 68.718 68.868 -0.339 0.000 0.868 65 T HN 0.659 nan 8.240 nan 0.000 0.435 66 S N -0.468 115.021 115.700 -0.352 0.000 2.687 66 S HA 0.556 5.018 4.470 -0.013 0.000 0.283 66 S C 1.199 175.749 174.600 -0.084 0.000 1.170 66 S CA -0.124 57.875 58.200 -0.335 0.000 1.008 66 S CB 1.304 64.268 63.200 -0.392 0.000 1.026 66 S HN 0.719 nan 8.310 nan 0.000 0.541 67 G N -0.562 108.244 108.800 0.011 0.000 2.143 67 G HA2 -0.204 3.749 3.960 -0.013 0.000 0.248 67 G HA3 -0.204 3.749 3.960 -0.013 0.000 0.248 67 G C -0.120 174.791 174.900 0.018 0.000 0.991 67 G CA 0.010 45.129 45.100 0.033 0.000 0.689 67 G HN 1.154 nan 8.290 nan 0.000 0.522 68 V N 1.935 121.854 119.914 0.008 0.000 2.368 68 V HA 0.365 4.477 4.120 -0.013 0.000 0.266 68 V C -1.468 174.594 176.094 -0.053 0.000 1.045 68 V CA -1.573 60.708 62.300 -0.033 0.000 0.899 68 V CB 1.303 33.114 31.823 -0.020 0.000 1.006 68 V HN 0.121 nan 8.190 nan 0.000 0.470 69 P HA 0.110 nan 4.420 nan 0.000 0.266 69 P C 0.930 178.172 177.300 -0.097 0.000 1.195 69 P CA 0.267 63.249 63.100 -0.196 0.000 0.768 69 P CB 0.657 32.021 31.700 -0.560 0.000 0.838 70 S N 1.466 117.133 115.700 -0.055 0.000 2.383 70 S HA -0.197 4.265 4.470 -0.013 0.000 0.229 70 S C 0.935 175.527 174.600 -0.013 0.000 1.030 70 S CA 1.520 59.696 58.200 -0.040 0.000 1.002 70 S CB -0.334 62.870 63.200 0.007 0.000 0.829 70 S HN 0.608 nan 8.310 nan 0.000 0.467 71 Q N -0.449 119.357 119.800 0.009 0.000 2.144 71 Q HA 0.440 4.772 4.340 -0.013 0.000 0.305 71 Q C 0.068 176.103 176.000 0.059 0.000 0.876 71 Q CA -0.105 55.732 55.803 0.056 0.000 1.130 71 Q CB 1.289 30.100 28.738 0.120 0.000 1.267 71 Q HN 0.457 nan 8.270 nan 0.000 0.433 72 G N 0.451 109.264 108.800 0.022 0.000 2.603 72 G HA2 0.212 4.164 3.960 -0.013 0.000 0.686 72 G HA3 0.212 4.164 3.960 -0.013 0.000 0.686 72 G C -1.254 173.636 174.900 -0.017 0.000 1.286 72 G CA -0.557 44.571 45.100 0.047 0.000 0.871 72 G HN 0.508 nan 8.290 nan 0.000 0.568 73 A N -0.605 122.226 122.820 0.017 0.000 2.601 73 A HA 0.900 5.212 4.320 -0.013 0.000 0.291 73 A C -3.026 174.598 177.584 0.067 0.000 1.075 73 A CA -0.476 51.540 52.037 -0.034 0.000 0.671 73 A CB 1.825 20.752 19.000 -0.122 0.000 1.277 73 A HN 0.903 nan 8.150 nan 0.000 0.417 74 P HA 0.358 nan 4.420 nan 0.000 0.225 74 P C -0.967 176.392 177.300 0.099 0.000 1.768 74 P CA 0.235 63.408 63.100 0.121 0.000 0.943 74 P CB -0.131 31.627 31.700 0.098 0.000 1.936 75 V N 2.079 122.044 119.914 0.085 0.000 2.569 75 V HA 0.194 4.306 4.120 -0.013 0.000 0.301 75 V C 0.684 176.822 176.094 0.073 0.000 1.044 75 V CA -0.512 61.833 62.300 0.075 0.000 0.874 75 V CB 1.708 33.553 31.823 0.035 0.000 1.002 75 V HN 0.074 nan 8.190 nan 0.000 0.424 76 F N 5.061 124.961 119.950 -0.083 0.000 2.128 76 F HA 0.031 4.548 4.527 -0.017 0.000 0.295 76 F C 0.915 176.636 175.800 -0.130 0.000 1.100 76 F CA 1.045 58.934 58.000 -0.184 0.000 1.260 76 F CB -0.129 38.781 39.000 -0.149 0.000 1.009 76 F HN 0.481 nan 8.300 nan 0.000 0.476 77 Y N 2.547 122.700 120.300 -0.246 0.000 2.594 77 Y HA 0.361 4.910 4.550 -0.002 0.000 0.344 77 Y C -0.398 175.492 175.900 -0.017 0.000 1.185 77 Y CA -0.452 57.474 58.100 -0.290 0.000 1.565 77 Y CB -0.819 37.489 38.460 -0.253 0.000 1.415 77 Y HN 0.143 nan 8.280 nan 0.000 0.488 78 E N 2.976 122.951 120.200 -0.375 0.000 2.369 78 E HA 0.252 4.594 4.350 -0.013 0.000 0.270 78 E C -1.317 174.744 176.600 -0.897 0.000 0.909 78 E CA -0.894 55.222 56.400 -0.474 0.000 0.775 78 E CB 0.899 30.419 29.700 -0.300 0.000 1.270 78 E HN 0.370 nan 8.360 nan 0.000 0.445 79 N N 1.687 119.499 118.700 -1.480 0.000 2.434 79 N HA 0.002 4.734 4.740 -0.013 0.000 0.273 79 N C -0.713 174.576 175.510 -0.369 0.000 1.210 79 N CA 0.361 52.537 53.050 -1.457 0.000 0.992 79 N CB -0.002 37.603 38.487 -1.470 0.000 1.355 79 N HN 0.403 nan 8.380 nan 0.000 0.495 80 T N 4.704 119.315 114.554 0.095 0.000 3.218 80 T HA 0.134 4.476 4.350 -0.013 0.000 0.236 80 T C 0.171 175.041 174.700 0.283 0.000 1.005 80 T CA -0.763 61.480 62.100 0.237 0.000 1.055 80 T CB -1.244 67.773 68.868 0.248 0.000 1.136 80 T HN 0.301 nan 8.240 nan 0.000 0.577 81 F N 3.170 123.135 119.950 0.025 0.000 2.604 81 F HA 0.176 4.691 4.527 -0.019 0.000 0.390 81 F C 1.134 176.683 175.800 -0.420 0.000 1.053 81 F CA 0.822 58.667 58.000 -0.259 0.000 1.256 81 F CB 0.696 39.388 39.000 -0.513 0.000 0.996 81 F HN 0.404 nan 8.300 nan 0.000 0.564 82 S N 4.067 119.040 115.700 -1.212 0.000 2.819 82 S HA 0.181 4.643 4.470 -0.013 0.000 0.249 82 S C -0.198 173.542 174.600 -1.432 0.000 1.030 82 S CA -0.326 57.268 58.200 -1.010 0.000 1.052 82 S CB -0.644 62.132 63.200 -0.708 0.000 1.017 82 S HN 0.648 nan 8.310 nan 0.000 0.576 83 Y N 1.062 120.059 120.300 -2.171 0.000 2.801 83 Y HA 0.395 4.952 4.550 0.012 0.000 0.318 83 Y C 0.558 175.654 175.900 -1.340 0.000 1.073 83 Y CA -1.227 55.847 58.100 -1.710 0.000 1.360 83 Y CB -0.593 36.696 38.460 -1.952 0.000 1.220 83 Y HN 0.347 nan 8.280 nan 0.000 0.536 84 W N -0.481 120.418 121.300 -0.669 0.000 2.331 84 W HA -0.263 4.419 4.660 0.037 0.000 0.291 84 W C 2.480 178.918 176.519 -0.135 0.000 1.214 84 W CA 1.601 58.850 57.345 -0.160 0.000 1.228 84 W CB -0.430 28.998 29.460 -0.053 0.000 1.135 84 W HN 0.412 nan 8.180 nan 0.000 0.537 85 H N -2.459 116.526 119.070 -0.142 0.000 2.489 85 H HA -0.148 4.386 4.556 -0.035 0.000 0.293 85 H C 0.792 175.987 175.328 -0.222 0.000 1.066 85 H CA 1.140 57.047 56.048 -0.234 0.000 1.305 85 H CB -1.201 28.305 29.762 -0.427 0.000 1.386 85 H HN 0.242 nan 8.280 nan 0.000 0.551 86 Y N 1.439 121.637 120.300 -0.169 0.000 2.485 86 Y HA 0.267 4.815 4.550 -0.003 0.000 0.260 86 Y C 0.510 176.500 175.900 0.150 0.000 1.173 86 Y CA -0.223 57.925 58.100 0.081 0.000 1.252 86 Y CB 0.496 39.114 38.460 0.265 0.000 1.123 86 Y HN 0.029 nan 8.280 nan 0.000 0.524 87 T N 0.871 115.566 114.554 0.235 0.000 2.771 87 T HA 0.148 4.490 4.350 -0.013 0.000 0.281 87 T C 0.454 175.310 174.700 0.260 0.000 0.982 87 T CA -0.507 61.760 62.100 0.279 0.000 0.978 87 T CB 1.171 70.219 68.868 0.301 0.000 0.930 87 T HN 0.222 nan 8.240 nan 0.000 0.447 88 D N 1.653 122.203 120.400 0.249 0.000 2.327 88 D HA 0.130 4.762 4.640 -0.013 0.000 0.205 88 D C -0.013 176.380 176.300 0.156 0.000 0.989 88 D CA 0.316 54.451 54.000 0.226 0.000 0.873 88 D CB 0.675 41.647 40.800 0.287 0.000 0.955 88 D HN 0.145 nan 8.370 nan 0.000 0.515 89 L N 0.870 122.181 121.223 0.147 0.000 2.526 89 L HA 0.372 4.704 4.340 -0.013 0.000 0.263 89 L C -1.697 175.240 176.870 0.113 0.000 0.943 89 L CA -0.660 54.222 54.840 0.070 0.000 0.859 89 L CB 2.180 44.185 42.059 -0.089 0.000 1.313 89 L HN -0.246 nan 8.230 nan 0.000 0.406 90 M N 5.213 124.900 119.600 0.144 0.000 2.227 90 M HA 0.680 5.152 4.480 -0.013 0.000 0.335 90 M C -1.721 174.636 176.300 0.095 0.000 1.053 90 M CA -0.378 55.006 55.300 0.139 0.000 0.973 90 M CB 1.564 34.334 32.600 0.284 0.000 1.623 90 M HN 0.233 nan 8.290 nan 0.000 0.434 91 V N 6.200 126.137 119.914 0.039 0.000 2.347 91 V HA 0.250 4.362 4.120 -0.013 0.000 0.280 91 V C -0.983 175.139 176.094 0.047 0.000 1.021 91 V CA -0.679 61.649 62.300 0.046 0.000 0.847 91 V CB 0.937 32.736 31.823 -0.040 0.000 0.990 91 V HN 0.775 nan 8.190 nan 0.000 0.444 92 Y N 5.528 125.782 120.300 -0.077 0.000 2.697 92 Y HA 0.059 4.594 4.550 -0.025 0.000 0.349 92 Y C 0.235 176.084 175.900 -0.084 0.000 1.120 92 Y CA 0.069 58.098 58.100 -0.119 0.000 1.468 92 Y CB 0.230 38.556 38.460 -0.223 0.000 1.182 92 Y HN 0.736 nan 8.280 nan 0.000 0.525 93 W N 8.117 129.095 121.300 -0.537 0.000 2.388 93 W HA 0.526 5.174 4.660 -0.020 0.000 0.308 93 W C -1.095 175.088 176.519 -0.560 0.000 1.263 93 W CA -0.074 56.977 57.345 -0.491 0.000 1.286 93 W CB 0.653 29.825 29.460 -0.480 0.000 1.294 93 W HN 0.752 nan 8.180 nan 0.000 0.493 94 A N 3.964 126.122 122.820 -1.102 0.000 2.511 94 A HA 0.801 5.113 4.320 -0.013 0.000 0.293 94 A C -0.357 176.712 177.584 -0.859 0.000 1.098 94 A CA -0.090 51.451 52.037 -0.827 0.000 0.643 94 A CB 0.798 19.544 19.000 -0.424 0.000 1.302 94 A HN 1.451 nan 8.150 nan 0.000 0.446 95 G N -1.019 107.439 108.800 -0.570 0.000 3.069 95 G HA2 0.616 4.568 3.960 -0.013 0.000 0.686 95 G HA3 0.616 4.568 3.960 -0.013 0.000 0.686 95 G C -0.516 174.178 174.900 -0.342 0.000 1.161 95 G CA 0.333 45.187 45.100 -0.411 0.000 0.804 95 G HN 2.698 nan 8.290 nan 0.000 0.608 96 S N 0.354 115.982 115.700 -0.120 0.000 2.547 96 S HA 0.893 5.355 4.470 -0.013 0.000 0.270 96 S C 1.176 175.867 174.600 0.152 0.000 1.150 96 S CA 0.264 58.507 58.200 0.071 0.000 0.850 96 S CB 1.493 64.686 63.200 -0.010 0.000 1.118 96 S HN 2.405 nan 8.310 nan 0.000 0.461 97 A N 1.644 124.682 122.820 0.363 0.000 1.948 97 A HA 0.131 4.443 4.320 -0.013 0.000 0.220 97 A C 1.975 179.870 177.584 0.518 0.000 1.177 97 A CA 2.146 54.517 52.037 0.556 0.000 0.636 97 A CB -1.514 17.857 19.000 0.619 0.000 0.815 97 A HN 1.485 nan 8.150 nan 0.000 0.449 98 G N -1.427 107.568 108.800 0.325 0.000 2.551 98 G HA2 0.065 4.017 3.960 -0.013 0.000 0.216 98 G HA3 0.065 4.017 3.960 -0.013 0.000 0.216 98 G C 1.319 176.377 174.900 0.264 0.000 1.137 98 G CA 0.863 46.131 45.100 0.280 0.000 0.798 98 G HN 0.638 nan 8.290 nan 0.000 0.536 99 E N -1.345 118.901 120.200 0.076 0.000 2.421 99 E HA 0.401 4.743 4.350 -0.013 0.000 0.209 99 E C 0.763 177.064 176.600 -0.499 0.000 0.871 99 E CA 0.339 56.648 56.400 -0.151 0.000 1.064 99 E CB 1.292 30.803 29.700 -0.315 0.000 1.075 99 E HN 0.339 nan 8.360 nan 0.000 0.513 100 G N 1.341 109.556 108.800 -0.975 0.000 2.351 100 G HA2 0.016 3.968 3.960 -0.013 0.000 0.472 100 G HA3 0.016 3.968 3.960 -0.013 0.000 0.472 100 G C -0.165 174.301 174.900 -0.725 0.000 1.570 100 G CA -0.527 43.740 45.100 -1.389 0.000 0.921 100 G HN 0.163 nan 8.290 nan 0.000 0.674 101 I N -1.466 118.718 120.570 -0.642 0.000 4.139 101 I HA 0.580 4.742 4.170 -0.013 0.000 0.335 101 I C 0.138 176.128 176.117 -0.210 0.000 1.327 101 I CA -0.162 60.948 61.300 -0.316 0.000 1.112 101 I CB 0.393 38.207 38.000 -0.309 0.000 1.058 101 I HN 0.228 nan 8.210 nan 0.000 0.396 102 I N 3.166 123.650 120.570 -0.144 0.000 2.382 102 I HA 0.456 4.618 4.170 -0.013 0.000 0.285 102 I C -0.836 175.392 176.117 0.184 0.000 1.007 102 I CA -1.009 60.325 61.300 0.057 0.000 1.142 102 I CB 2.050 40.104 38.000 0.091 0.000 1.289 102 I HN -0.003 nan 8.210 nan 0.000 0.453 103 V N 8.436 128.504 119.914 0.257 0.000 2.567 103 V HA 0.638 4.750 4.120 -0.013 0.000 0.298 103 V C -2.664 173.464 176.094 0.057 0.000 1.047 103 V CA -1.853 60.505 62.300 0.096 0.000 0.880 103 V CB 2.297 34.106 31.823 -0.023 0.000 1.009 103 V HN 0.416 nan 8.190 nan 0.000 0.429 104 P HA 0.462 nan 4.420 nan 0.000 0.274 104 P C -2.966 173.714 177.300 -1.034 0.000 1.246 104 P CA -1.946 60.774 63.100 -0.634 0.000 0.795 104 P CB -0.047 31.549 31.700 -0.173 0.000 1.006 105 P HA 0.088 nan 4.420 nan 0.000 0.275 105 P C -0.111 176.576 177.300 -1.022 0.000 1.228 105 P CA -0.108 61.958 63.100 -1.724 0.000 0.786 105 P CB 0.131 31.257 31.700 -0.956 0.000 0.927 106 S N 1.358 116.559 115.700 -0.831 0.000 2.579 106 S HA 0.257 4.719 4.470 -0.013 0.000 0.275 106 S C 1.543 175.963 174.600 -0.299 0.000 1.345 106 S CA -0.014 57.938 58.200 -0.413 0.000 1.031 106 S CB 0.334 63.404 63.200 -0.216 0.000 0.892 106 S HN 0.531 nan 8.310 nan 0.000 0.529 107 A N 1.813 124.495 122.820 -0.230 0.000 1.978 107 A HA -0.175 4.137 4.320 -0.013 0.000 0.220 107 A C 1.855 179.384 177.584 -0.093 0.000 1.170 107 A CA 1.740 53.686 52.037 -0.151 0.000 0.636 107 A CB -1.062 17.882 19.000 -0.093 0.000 0.810 107 A HN 0.988 nan 8.150 nan 0.000 0.448 108 D N -0.268 120.096 120.400 -0.060 0.000 2.117 108 D HA -0.101 4.531 4.640 -0.013 0.000 0.198 108 D C 1.678 177.968 176.300 -0.016 0.000 0.982 108 D CA 1.495 55.490 54.000 -0.009 0.000 0.828 108 D CB -0.930 39.885 40.800 0.025 0.000 0.967 108 D HN 0.231 nan 8.370 nan 0.000 0.464 109 V N 0.648 120.544 119.914 -0.030 0.000 2.535 109 V HA -0.067 4.045 4.120 -0.013 0.000 0.246 109 V C 2.630 178.668 176.094 -0.093 0.000 1.045 109 V CA 0.599 62.916 62.300 0.028 0.000 1.058 109 V CB -0.311 31.571 31.823 0.099 0.000 0.689 109 V HN 0.152 nan 8.190 nan 0.000 0.461 110 I N 0.327 120.774 120.570 -0.206 0.000 2.151 110 I HA -0.288 3.874 4.170 -0.013 0.000 0.243 110 I C 2.266 178.122 176.117 -0.436 0.000 1.080 110 I CA 1.806 62.883 61.300 -0.371 0.000 1.339 110 I CB -0.519 37.271 38.000 -0.350 0.000 1.039 110 I HN 0.335 nan 8.210 nan 0.000 0.409 111 D N 1.062 121.317 120.400 -0.241 0.000 2.097 111 D HA -0.156 4.476 4.640 -0.013 0.000 0.195 111 D C 2.268 178.456 176.300 -0.186 0.000 0.989 111 D CA 1.686 55.596 54.000 -0.149 0.000 0.827 111 D CB -0.311 40.455 40.800 -0.057 0.000 0.966 111 D HN 0.369 nan 8.370 nan 0.000 0.456 112 A N 0.430 123.116 122.820 -0.222 0.000 1.877 112 A HA -0.187 4.125 4.320 -0.013 0.000 0.216 112 A C 2.369 179.408 177.584 -0.908 0.000 1.186 112 A CA 2.177 53.994 52.037 -0.367 0.000 0.620 112 A CB -0.908 18.029 19.000 -0.105 0.000 0.822 112 A HN 0.214 nan 8.150 nan 0.000 0.443 113 S N -1.194 113.883 115.700 -1.037 0.000 2.353 113 S HA -0.243 4.219 4.470 -0.013 0.000 0.222 113 S C 1.883 176.248 174.600 -0.391 0.000 1.035 113 S CA 1.781 59.341 58.200 -1.067 0.000 1.025 113 S CB -0.593 62.369 63.200 -0.397 0.000 0.902 113 S HN 0.773 nan 8.310 nan 0.000 0.440 114 H N 0.220 119.108 119.070 -0.302 0.000 2.353 114 H HA 0.010 4.553 4.556 -0.021 0.000 0.300 114 H C 2.563 177.804 175.328 -0.146 0.000 1.090 114 H CA 1.219 57.173 56.048 -0.157 0.000 1.327 114 H CB -0.015 29.697 29.762 -0.084 0.000 1.383 114 H HN 0.311 nan 8.280 nan 0.000 0.508 115 R N 0.631 121.101 120.500 -0.050 0.000 2.139 115 R HA -0.106 4.226 4.340 -0.013 0.000 0.243 115 R C 1.006 177.266 176.300 -0.066 0.000 1.145 115 R CA 1.081 57.154 56.100 -0.045 0.000 0.976 115 R CB -0.077 30.194 30.300 -0.049 0.000 0.866 115 R HN 0.466 nan 8.270 nan 0.000 0.449 116 N N -0.059 118.545 118.700 -0.161 0.000 2.276 116 N HA 0.031 4.763 4.740 -0.013 0.000 0.212 116 N C 0.461 175.966 175.510 -0.009 0.000 1.127 116 N CA 0.652 53.652 53.050 -0.083 0.000 0.834 116 N CB 1.263 39.684 38.487 -0.111 0.000 1.014 116 N HN 0.323 nan 8.380 nan 0.000 0.491 117 G N 0.865 109.656 108.800 -0.015 0.000 2.258 117 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.274 117 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.274 117 G C -0.001 174.929 174.900 0.049 0.000 1.021 117 G CA 0.192 45.295 45.100 0.006 0.000 0.798 117 G HN 0.209 nan 8.290 nan 0.000 0.507 118 V N 1.443 121.402 119.914 0.075 0.000 2.370 118 V HA 0.432 4.544 4.120 -0.013 0.000 0.279 118 V C -1.707 174.493 176.094 0.177 0.000 1.029 118 V CA -1.775 60.617 62.300 0.154 0.000 0.870 118 V CB 1.838 33.829 31.823 0.280 0.000 0.984 118 V HN 0.110 nan 8.190 nan 0.000 0.451 119 P HA 0.320 nan 4.420 nan 0.000 0.276 119 P C -0.551 176.862 177.300 0.189 0.000 1.235 119 P CA 0.023 63.224 63.100 0.167 0.000 0.772 119 P CB 0.779 32.540 31.700 0.101 0.000 0.871 120 I N 3.848 124.551 120.570 0.223 0.000 2.404 120 I HA 0.337 4.499 4.170 -0.013 0.000 0.293 120 I C -0.978 175.214 176.117 0.126 0.000 0.992 120 I CA -1.030 60.356 61.300 0.144 0.000 1.149 120 I CB 0.824 38.863 38.000 0.065 0.000 1.315 120 I HN 0.083 nan 8.210 nan 0.000 0.446 121 L N 6.959 128.230 121.223 0.081 0.000 2.331 121 L HA 0.618 4.950 4.340 -0.013 0.000 0.275 121 L C 0.714 177.490 176.870 -0.157 0.000 1.022 121 L CA -0.734 54.140 54.840 0.056 0.000 0.812 121 L CB 1.453 43.627 42.059 0.192 0.000 1.257 121 L HN 0.632 nan 8.230 nan 0.000 0.435 122 G N 0.688 109.186 108.800 -0.503 0.000 2.580 122 G HA2 0.215 4.167 3.960 -0.013 0.000 0.278 122 G HA3 0.215 4.167 3.960 -0.013 0.000 0.278 122 G C -0.831 174.100 174.900 0.052 0.000 1.212 122 G CA -0.337 44.372 45.100 -0.651 0.000 0.939 122 G HN 0.572 nan 8.290 nan 0.000 0.513 123 N N -1.440 117.423 118.700 0.272 0.000 2.321 123 N HA 0.479 5.211 4.740 -0.013 0.000 0.299 123 N C -0.999 174.777 175.510 0.444 0.000 1.048 123 N CA -0.449 52.818 53.050 0.361 0.000 0.836 123 N CB 2.135 40.600 38.487 -0.037 0.000 1.269 123 N HN 0.144 nan 8.380 nan 0.000 0.486 124 V N 4.089 124.217 119.914 0.357 0.000 2.304 124 V HA 0.365 4.477 4.120 -0.013 0.000 0.278 124 V C -0.887 175.143 176.094 -0.106 0.000 1.018 124 V CA -0.694 61.612 62.300 0.011 0.000 0.814 124 V CB 0.025 31.800 31.823 -0.080 0.000 1.021 124 V HN 0.565 nan 8.190 nan 0.000 0.440 125 F N 6.421 126.159 119.950 -0.353 0.000 2.293 125 F HA 0.609 5.129 4.527 -0.011 0.000 0.370 125 F C -0.455 175.214 175.800 -0.218 0.000 1.090 125 F CA -1.358 56.489 58.000 -0.255 0.000 1.133 125 F CB 0.557 39.375 39.000 -0.303 0.000 1.360 125 F HN 0.369 nan 8.300 nan 0.000 0.489 126 F N 7.336 127.120 119.950 -0.277 0.000 2.423 126 F HA 0.365 4.885 4.527 -0.011 0.000 0.356 126 F C -2.137 173.400 175.800 -0.438 0.000 1.170 126 F CA -2.767 55.117 58.000 -0.194 0.000 1.163 126 F CB -0.178 38.782 39.000 -0.066 0.000 1.318 126 F HN 0.322 nan 8.300 nan 0.000 0.569 127 P HA 0.194 nan 4.420 nan 0.000 0.274 127 P C -2.581 174.781 177.300 0.104 0.000 1.231 127 P CA -1.655 61.292 63.100 -0.254 0.000 0.790 127 P CB 0.265 32.091 31.700 0.211 0.000 0.951 128 P HA -0.062 nan 4.420 nan 0.000 0.265 128 P C 1.198 178.576 177.300 0.130 0.000 1.187 128 P CA 0.485 63.708 63.100 0.205 0.000 0.766 128 P CB -0.105 31.765 31.700 0.283 0.000 0.820 129 T N -1.349 113.234 114.554 0.049 0.000 2.778 129 T HA -0.156 4.186 4.350 -0.013 0.000 0.269 129 T C 1.474 176.161 174.700 -0.023 0.000 1.050 129 T CA 1.544 63.650 62.100 0.011 0.000 1.137 129 T CB -1.296 67.560 68.868 -0.020 0.000 0.860 129 T HN 0.142 nan 8.240 nan 0.000 0.468 130 V N -0.505 119.327 119.914 -0.137 0.000 2.867 130 V HA -0.061 4.051 4.120 -0.013 0.000 0.260 130 V C 1.416 177.340 176.094 -0.284 0.000 1.099 130 V CA 1.026 63.157 62.300 -0.282 0.000 1.122 130 V CB -1.267 30.246 31.823 -0.517 0.000 0.708 130 V HN 0.541 nan 8.190 nan 0.000 0.490 131 Y N 0.330 120.729 120.300 0.166 0.000 2.681 131 Y HA 0.584 5.127 4.550 -0.011 0.000 0.267 131 Y C 1.681 177.714 175.900 0.223 0.000 1.166 131 Y CA -0.545 57.675 58.100 0.201 0.000 1.209 131 Y CB 0.225 38.843 38.460 0.263 0.000 1.161 131 Y HN 0.243 nan 8.280 nan 0.000 0.534 132 G N -0.403 108.554 108.800 0.261 0.000 2.141 132 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.242 132 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.242 132 G C 0.789 175.834 174.900 0.242 0.000 0.982 132 G CA -0.165 45.079 45.100 0.240 0.000 0.662 132 G HN 0.785 nan 8.290 nan 0.000 0.527 133 G N -0.614 108.324 108.800 0.229 0.000 2.474 133 G HA2 0.427 4.379 3.960 -0.013 0.000 0.233 133 G HA3 0.427 4.379 3.960 -0.013 0.000 0.233 133 G C -0.071 174.727 174.900 -0.169 0.000 1.278 133 G CA 0.273 45.468 45.100 0.158 0.000 0.861 133 G HN 0.400 nan 8.290 nan 0.000 0.567 134 Q N 1.730 121.273 119.800 -0.429 0.000 2.275 134 Q HA 0.221 4.553 4.340 -0.013 0.000 0.266 134 Q C 1.251 177.041 176.000 -0.350 0.000 1.002 134 Q CA -0.734 54.679 55.803 -0.648 0.000 0.761 134 Q CB 1.975 29.814 28.738 -1.498 0.000 1.255 134 Q HN 0.532 nan 8.270 nan 0.000 0.446 135 L N 1.339 122.433 121.223 -0.215 0.000 2.089 135 L HA -0.297 4.035 4.340 -0.013 0.000 0.213 135 L C 2.188 178.991 176.870 -0.112 0.000 1.079 135 L CA 1.708 56.466 54.840 -0.137 0.000 0.758 135 L CB 0.084 42.073 42.059 -0.116 0.000 0.891 135 L HN 0.779 nan 8.230 nan 0.000 0.433 136 E N -0.467 119.626 120.200 -0.179 0.000 2.070 136 E HA -0.274 4.068 4.350 -0.013 0.000 0.197 136 E C 2.062 178.716 176.600 0.089 0.000 1.004 136 E CA 1.867 58.212 56.400 -0.092 0.000 0.805 136 E CB -0.122 29.476 29.700 -0.170 0.000 0.744 136 E HN 0.454 nan 8.360 nan 0.000 0.451 137 W N 0.528 121.896 121.300 0.112 0.000 2.335 137 W HA -0.195 4.458 4.660 -0.011 0.000 0.311 137 W C 2.296 178.946 176.519 0.218 0.000 1.213 137 W CA 0.463 57.934 57.345 0.210 0.000 1.274 137 W CB -1.444 28.208 29.460 0.321 0.000 1.148 137 W HN 0.277 nan 8.180 nan 0.000 0.498 138 L N 1.329 122.705 121.223 0.256 0.000 2.012 138 L HA -0.207 4.125 4.340 -0.013 0.000 0.210 138 L C 2.279 179.089 176.870 -0.099 0.000 1.073 138 L CA 2.102 56.791 54.840 -0.252 0.000 0.748 138 L CB -1.095 40.634 42.059 -0.551 0.000 0.891 138 L HN -0.139 nan 8.230 nan 0.000 0.431 139 E N -0.377 119.811 120.200 -0.021 0.000 2.077 139 E HA -0.262 4.080 4.350 -0.013 0.000 0.193 139 E C 2.127 178.772 176.600 0.075 0.000 0.989 139 E CA 1.521 57.927 56.400 0.010 0.000 0.800 139 E CB -0.327 29.376 29.700 0.006 0.000 0.746 139 E HN 0.700 nan 8.360 nan 0.000 0.452 140 Q N -0.158 119.720 119.800 0.131 0.000 2.030 140 Q HA -0.117 4.215 4.340 -0.013 0.000 0.204 140 Q C 2.237 178.341 176.000 0.175 0.000 0.986 140 Q CA 1.316 57.216 55.803 0.162 0.000 0.843 140 Q CB -0.142 28.730 28.738 0.223 0.000 0.904 140 Q HN 0.215 nan 8.270 nan 0.000 0.420 141 M N 0.130 119.846 119.600 0.194 0.000 2.202 141 M HA -0.133 4.339 4.480 -0.013 0.000 0.262 141 M C 1.850 178.265 176.300 0.191 0.000 1.063 141 M CA 1.379 56.786 55.300 0.179 0.000 1.097 141 M CB -0.609 32.097 32.600 0.177 0.000 1.382 141 M HN 0.249 nan 8.290 nan 0.000 0.413 142 L N -0.544 120.758 121.223 0.132 0.000 2.612 142 L HA 0.059 4.391 4.340 -0.013 0.000 0.230 142 L C 0.418 177.521 176.870 0.390 0.000 1.140 142 L CA -0.281 54.719 54.840 0.268 0.000 0.896 142 L CB -0.315 41.797 42.059 0.089 0.000 1.065 142 L HN 0.242 nan 8.230 nan 0.000 0.447 143 E N 1.308 121.655 120.200 0.245 0.000 2.442 143 E HA 0.009 4.351 4.350 -0.013 0.000 0.262 143 E C -0.056 176.512 176.600 -0.053 0.000 1.004 143 E CA 0.502 56.961 56.400 0.099 0.000 0.928 143 E CB 0.526 30.268 29.700 0.069 0.000 0.937 143 E HN 0.161 nan 8.360 nan 0.000 0.446 144 Q N 2.179 121.831 119.800 -0.245 0.000 2.347 144 Q HA 0.147 4.479 4.340 -0.013 0.000 0.271 144 Q C -0.914 174.883 176.000 -0.337 0.000 1.064 144 Q CA -0.770 54.690 55.803 -0.572 0.000 0.800 144 Q CB 1.360 29.635 28.738 -0.771 0.000 1.304 144 Q HN 0.420 nan 8.270 nan 0.000 0.438 145 E N 1.639 121.640 120.200 -0.331 0.000 2.342 145 E HA 0.011 4.353 4.350 -0.013 0.000 0.257 145 E C 0.390 176.880 176.600 -0.184 0.000 1.150 145 E CA 0.039 56.319 56.400 -0.200 0.000 0.926 145 E CB 0.739 30.344 29.700 -0.159 0.000 1.074 145 E HN 0.681 nan 8.360 nan 0.000 0.449 146 E N 0.641 120.769 120.200 -0.120 0.000 2.118 146 E HA -0.233 4.109 4.350 -0.013 0.000 0.195 146 E C 1.344 177.884 176.600 -0.098 0.000 0.992 146 E CA 0.941 57.283 56.400 -0.096 0.000 0.804 146 E CB 0.017 29.678 29.700 -0.065 0.000 0.741 146 E HN 0.412 nan 8.360 nan 0.000 0.458 147 D N -0.155 120.186 120.400 -0.098 0.000 2.244 147 D HA -0.219 4.413 4.640 -0.013 0.000 0.197 147 D C 1.646 177.881 176.300 -0.109 0.000 1.006 147 D CA 2.104 56.052 54.000 -0.086 0.000 0.888 147 D CB -0.258 40.492 40.800 -0.084 0.000 0.912 147 D HN 0.399 nan 8.370 nan 0.000 0.452 148 G N -0.889 107.796 108.800 -0.193 0.000 2.258 148 G HA2 -0.282 3.671 3.960 -0.013 0.000 0.233 148 G HA3 -0.282 3.671 3.960 -0.013 0.000 0.233 148 G C 0.447 175.082 174.900 -0.441 0.000 1.006 148 G CA 0.861 45.816 45.100 -0.241 0.000 0.620 148 G HN 0.806 nan 8.290 nan 0.000 0.511 149 S N 0.084 115.531 115.700 -0.422 0.000 2.584 149 S HA 0.633 5.095 4.470 -0.013 0.000 0.270 149 S C -0.181 173.915 174.600 -0.840 0.000 1.346 149 S CA -0.187 57.573 58.200 -0.734 0.000 1.018 149 S CB 0.850 63.891 63.200 -0.265 0.000 0.899 149 S HN 0.544 nan 8.310 nan 0.000 0.542 150 F N 1.736 121.106 119.950 -0.968 0.000 2.347 150 F HA 0.394 4.914 4.527 -0.012 0.000 0.366 150 F C -1.764 173.952 175.800 -0.140 0.000 1.107 150 F CA -2.172 55.609 58.000 -0.364 0.000 1.058 150 F CB 1.707 40.573 39.000 -0.222 0.000 1.236 150 F HN 0.417 nan 8.300 nan 0.000 0.456 151 P HA -0.186 nan 4.420 nan 0.000 0.216 151 P C 1.542 178.913 177.300 0.119 0.000 1.150 151 P CA 1.310 64.455 63.100 0.075 0.000 0.837 151 P CB 0.239 31.962 31.700 0.039 0.000 0.786 152 L N -1.284 120.049 121.223 0.184 0.000 2.240 152 L HA -0.005 4.327 4.340 -0.013 0.000 0.211 152 L C 2.428 179.406 176.870 0.180 0.000 1.106 152 L CA 1.336 56.279 54.840 0.171 0.000 0.793 152 L CB -1.498 40.687 42.059 0.210 0.000 0.927 152 L HN -0.104 nan 8.230 nan 0.000 0.446 153 A N -0.544 122.402 122.820 0.210 0.000 1.930 153 A HA -0.198 4.114 4.320 -0.013 0.000 0.217 153 A C 2.017 179.622 177.584 0.035 0.000 1.175 153 A CA 1.756 53.763 52.037 -0.049 0.000 0.627 153 A CB -0.473 18.332 19.000 -0.325 0.000 0.815 153 A HN 0.340 nan 8.150 nan 0.000 0.443 154 D N -0.131 120.353 120.400 0.140 0.000 2.144 154 D HA -0.102 4.530 4.640 -0.013 0.000 0.199 154 D C 1.811 178.139 176.300 0.047 0.000 0.984 154 D CA 0.942 55.009 54.000 0.112 0.000 0.834 154 D CB -0.109 40.774 40.800 0.137 0.000 0.955 154 D HN 0.243 nan 8.370 nan 0.000 0.465 155 K N 0.497 120.909 120.400 0.019 0.000 2.097 155 K HA -0.003 4.309 4.320 -0.013 0.000 0.205 155 K C 2.360 178.911 176.600 -0.081 0.000 1.050 155 K CA 0.167 56.432 56.287 -0.036 0.000 0.938 155 K CB -0.361 32.082 32.500 -0.095 0.000 0.718 155 K HN 0.264 nan 8.250 nan 0.000 0.442 156 L N 0.676 121.822 121.223 -0.128 0.000 2.017 156 L HA -0.181 4.151 4.340 -0.013 0.000 0.208 156 L C 2.454 179.431 176.870 0.177 0.000 1.073 156 L CA 1.133 55.847 54.840 -0.210 0.000 0.745 156 L CB -0.590 41.097 42.059 -0.620 0.000 0.894 156 L HN 0.096 nan 8.230 nan 0.000 0.432 157 L N -0.414 120.866 121.223 0.094 0.000 2.046 157 L HA -0.220 4.112 4.340 -0.013 0.000 0.208 157 L C 2.655 179.578 176.870 0.088 0.000 1.077 157 L CA 1.404 56.311 54.840 0.112 0.000 0.747 157 L CB -0.581 41.497 42.059 0.033 0.000 0.896 157 L HN 0.369 nan 8.230 nan 0.000 0.432 158 E N 0.380 120.629 120.200 0.081 0.000 2.077 158 E HA -0.189 4.153 4.350 -0.013 0.000 0.193 158 E C 2.232 178.917 176.600 0.141 0.000 0.989 158 E CA 1.419 57.880 56.400 0.103 0.000 0.800 158 E CB 0.136 29.899 29.700 0.105 0.000 0.746 158 E HN 0.252 nan 8.360 nan 0.000 0.452 159 V N 1.411 121.391 119.914 0.109 0.000 2.295 159 V HA -0.279 3.833 4.120 -0.013 0.000 0.246 159 V C 2.536 178.638 176.094 0.014 0.000 1.049 159 V CA 1.913 64.236 62.300 0.039 0.000 1.024 159 V CB -0.838 31.063 31.823 0.130 0.000 0.648 159 V HN 0.461 nan 8.190 nan 0.000 0.447 160 A N -0.118 122.628 122.820 -0.124 0.000 1.933 160 A HA -0.304 4.008 4.320 -0.013 0.000 0.218 160 A C 2.025 179.360 177.584 -0.414 0.000 1.175 160 A CA 2.275 53.793 52.037 -0.864 0.000 0.628 160 A CB -0.629 18.019 19.000 -0.588 0.000 0.814 160 A HN 0.667 nan 8.150 nan 0.000 0.444 161 D N -2.446 117.890 120.400 -0.106 0.000 2.120 161 D HA -0.161 4.471 4.640 -0.013 0.000 0.202 161 D C 1.760 178.097 176.300 0.061 0.000 0.972 161 D CA 1.177 55.168 54.000 -0.015 0.000 0.837 161 D CB -0.225 40.597 40.800 0.036 0.000 0.989 161 D HN 0.456 nan 8.370 nan 0.000 0.469 162 Y N -0.517 119.791 120.300 0.013 0.000 2.163 162 Y HA -0.193 4.351 4.550 -0.011 0.000 0.288 162 Y C 1.575 177.604 175.900 0.215 0.000 1.136 162 Y CA 1.549 59.701 58.100 0.086 0.000 1.147 162 Y CB -0.290 38.234 38.460 0.107 0.000 0.987 162 Y HN 0.067 nan 8.280 nan 0.000 0.509 163 Y N -0.066 120.380 120.300 0.243 0.000 2.457 163 Y HA 0.193 4.737 4.550 -0.010 0.000 0.292 163 Y C 1.935 177.882 175.900 0.078 0.000 1.125 163 Y CA 0.482 58.698 58.100 0.193 0.000 1.254 163 Y CB -0.649 38.066 38.460 0.425 0.000 1.012 163 Y HN 0.248 nan 8.280 nan 0.000 0.555 164 G N 0.324 109.220 108.800 0.161 0.000 2.270 164 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.224 164 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.224 164 G C -0.238 174.790 174.900 0.213 0.000 1.079 164 G CA 0.098 45.259 45.100 0.101 0.000 0.807 164 G HN 0.344 nan 8.290 nan 0.000 0.492 165 F N -2.240 117.754 119.950 0.073 0.000 2.740 165 F HA 0.838 5.357 4.527 -0.014 0.000 0.357 165 F C 0.188 176.020 175.800 0.053 0.000 1.141 165 F CA -1.428 56.598 58.000 0.044 0.000 1.044 165 F CB 0.788 39.720 39.000 -0.112 0.000 1.430 165 F HN -0.113 nan 8.300 nan 0.000 0.518 166 D N -0.127 120.408 120.400 0.225 0.000 2.538 166 D HA 0.441 5.073 4.640 -0.013 0.000 0.231 166 D C 0.580 176.969 176.300 0.147 0.000 1.229 166 D CA 0.607 54.693 54.000 0.144 0.000 0.828 166 D CB 0.823 41.742 40.800 0.197 0.000 1.035 166 D HN 1.024 nan 8.370 nan 0.000 0.495 167 G N 0.575 109.415 108.800 0.067 0.000 2.280 167 G HA2 0.010 3.962 3.960 -0.013 0.000 0.277 167 G HA3 0.010 3.962 3.960 -0.013 0.000 0.277 167 G C -2.023 172.856 174.900 -0.036 0.000 1.288 167 G CA -1.072 44.121 45.100 0.156 0.000 1.075 167 G HN 0.123 nan 8.290 nan 0.000 0.480 168 W N -1.092 120.434 121.300 0.378 0.000 3.217 168 W HA 0.647 5.307 4.660 -0.001 0.000 0.323 168 W C -0.911 175.851 176.519 0.406 0.000 1.216 168 W CA -0.784 56.792 57.345 0.386 0.000 1.194 168 W CB 1.810 31.471 29.460 0.335 0.000 1.397 168 W HN 0.547 nan 8.180 nan 0.000 0.537 169 F N 4.794 125.036 119.950 0.487 0.000 2.420 169 F HA 0.644 5.165 4.527 -0.010 0.000 0.342 169 F C -0.378 175.657 175.800 0.392 0.000 1.113 169 F CA -0.771 57.464 58.000 0.391 0.000 1.059 169 F CB 0.562 39.743 39.000 0.301 0.000 1.128 169 F HN 0.008 nan 8.300 nan 0.000 0.475 170 I N 5.285 125.786 120.570 -0.114 0.000 2.355 170 I HA 0.220 4.382 4.170 -0.013 0.000 0.288 170 I C -0.871 175.077 176.117 -0.282 0.000 0.999 170 I CA -0.561 60.755 61.300 0.028 0.000 1.163 170 I CB 1.143 39.332 38.000 0.315 0.000 1.316 170 I HN 0.625 nan 8.210 nan 0.000 0.454 171 N N 5.375 124.086 118.700 0.020 0.000 2.626 171 N HA 0.144 4.876 4.740 -0.013 0.000 0.249 171 N C -0.607 174.988 175.510 0.143 0.000 1.021 171 N CA -0.353 52.777 53.050 0.133 0.000 0.886 171 N CB 0.959 39.772 38.487 0.544 0.000 1.149 171 N HN 0.375 nan 8.380 nan 0.000 0.517 172 Q N 2.500 122.265 119.800 -0.057 0.000 2.465 172 Q HA 0.204 4.536 4.340 -0.013 0.000 0.237 172 Q C -0.637 175.335 176.000 -0.047 0.000 1.051 172 Q CA 0.128 55.934 55.803 0.005 0.000 0.874 172 Q CB 0.783 29.447 28.738 -0.123 0.000 1.207 172 Q HN 0.726 nan 8.270 nan 0.000 0.508 173 E N 1.160 121.389 120.200 0.049 0.000 2.630 173 E HA 0.135 4.477 4.350 -0.013 0.000 0.218 173 E C -0.501 176.126 176.600 0.044 0.000 0.977 173 E CA -0.022 56.419 56.400 0.068 0.000 1.038 173 E CB 0.985 30.839 29.700 0.257 0.000 1.051 173 E HN 0.374 nan 8.360 nan 0.000 0.487 174 T N 2.329 116.893 114.554 0.017 0.000 2.779 174 T HA 0.124 4.466 4.350 -0.013 0.000 0.296 174 T C 0.083 174.753 174.700 -0.050 0.000 0.938 174 T CA -0.114 61.988 62.100 0.004 0.000 1.119 174 T CB 0.733 69.607 68.868 0.010 0.000 0.891 174 T HN 0.015 nan 8.240 nan 0.000 0.526 175 E N 1.219 121.397 120.200 -0.037 0.000 2.392 175 E HA 0.488 4.830 4.350 -0.013 0.000 0.256 175 E C 1.399 177.964 176.600 -0.060 0.000 1.145 175 E CA 0.384 56.752 56.400 -0.053 0.000 0.929 175 E CB 0.225 29.906 29.700 -0.031 0.000 0.998 175 E HN 0.806 nan 8.360 nan 0.000 0.442 176 G N -0.561 108.204 108.800 -0.058 0.000 2.163 176 G HA2 -0.149 3.803 3.960 -0.013 0.000 0.213 176 G HA3 -0.149 3.803 3.960 -0.013 0.000 0.213 176 G C 0.163 175.029 174.900 -0.057 0.000 0.991 176 G CA -0.209 44.859 45.100 -0.054 0.000 0.653 176 G HN 0.745 nan 8.290 nan 0.000 0.518 177 A N 0.718 123.501 122.820 -0.063 0.000 2.328 177 A HA 0.637 4.950 4.320 -0.013 0.000 0.284 177 A C 0.491 178.052 177.584 -0.039 0.000 1.160 177 A CA 0.448 52.450 52.037 -0.058 0.000 0.818 177 A CB 0.424 19.381 19.000 -0.072 0.000 1.087 177 A HN 0.724 nan 8.150 nan 0.000 0.504 178 D N 0.870 121.252 120.400 -0.030 0.000 2.478 178 D HA 0.138 4.770 4.640 -0.013 0.000 0.269 178 D C 0.818 177.112 176.300 -0.009 0.000 1.232 178 D CA -0.274 53.714 54.000 -0.019 0.000 1.059 178 D CB 0.282 41.072 40.800 -0.018 0.000 1.104 178 D HN 0.570 nan 8.370 nan 0.000 0.566 179 E N -1.008 119.188 120.200 -0.006 0.000 2.204 179 E HA -0.076 4.266 4.350 -0.013 0.000 0.194 179 E C 1.987 178.586 176.600 -0.002 0.000 0.989 179 E CA 1.039 57.439 56.400 -0.001 0.000 0.824 179 E CB -0.547 29.149 29.700 -0.006 0.000 0.756 179 E HN 0.624 nan 8.360 nan 0.000 0.477 180 G N -0.195 108.603 108.800 -0.004 0.000 2.408 180 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.217 180 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.217 180 G C 1.591 176.496 174.900 0.009 0.000 1.150 180 G CA 1.189 46.289 45.100 0.001 0.000 0.776 180 G HN 0.249 nan 8.290 nan 0.000 0.542 181 T N 1.780 116.335 114.554 0.002 0.000 2.708 181 T HA -0.000 4.342 4.350 -0.013 0.000 0.266 181 T C 2.834 177.544 174.700 0.017 0.000 1.037 181 T CA 1.520 63.619 62.100 -0.002 0.000 1.146 181 T CB -0.420 68.428 68.868 -0.032 0.000 0.865 181 T HN 0.368 nan 8.240 nan 0.000 0.435 182 A N 1.845 124.686 122.820 0.035 0.000 1.873 182 A HA -0.209 4.103 4.320 -0.013 0.000 0.218 182 A C 2.204 179.806 177.584 0.029 0.000 1.193 182 A CA 1.935 54.027 52.037 0.091 0.000 0.629 182 A CB -0.710 18.355 19.000 0.108 0.000 0.826 182 A HN 0.600 nan 8.150 nan 0.000 0.447 183 E N -0.414 119.781 120.200 -0.009 0.000 2.110 183 E HA -0.113 4.229 4.350 -0.013 0.000 0.193 183 E C 2.272 178.881 176.600 0.015 0.000 0.988 183 E CA 0.914 57.294 56.400 -0.034 0.000 0.804 183 E CB -0.293 29.394 29.700 -0.022 0.000 0.745 183 E HN 0.643 nan 8.360 nan 0.000 0.458 184 A N 1.050 123.905 122.820 0.058 0.000 1.898 184 A HA -0.193 4.119 4.320 -0.013 0.000 0.216 184 A C 2.130 179.773 177.584 0.098 0.000 1.181 184 A CA 1.452 53.574 52.037 0.141 0.000 0.620 184 A CB -0.408 18.683 19.000 0.152 0.000 0.819 184 A HN 0.203 nan 8.150 nan 0.000 0.442 185 M N -0.012 119.611 119.600 0.039 0.000 2.108 185 M HA -0.228 4.244 4.480 -0.013 0.000 0.261 185 M C 2.096 178.406 176.300 0.016 0.000 1.066 185 M CA 2.090 57.401 55.300 0.019 0.000 1.107 185 M CB -0.559 32.087 32.600 0.076 0.000 1.356 185 M HN 0.525 nan 8.290 nan 0.000 0.406 186 Q N -0.549 119.219 119.800 -0.053 0.000 2.084 186 Q HA -0.112 4.220 4.340 -0.013 0.000 0.202 186 Q C 2.163 178.123 176.000 -0.067 0.000 0.978 186 Q CA 1.780 57.487 55.803 -0.160 0.000 0.844 186 Q CB -0.473 28.080 28.738 -0.308 0.000 0.898 186 Q HN 0.712 nan 8.270 nan 0.000 0.426 187 A N 0.534 123.355 122.820 0.001 0.000 1.902 187 A HA -0.197 4.115 4.320 -0.013 0.000 0.217 187 A C 1.887 179.420 177.584 -0.085 0.000 1.181 187 A CA 1.151 53.234 52.037 0.078 0.000 0.623 187 A CB -0.841 18.323 19.000 0.275 0.000 0.818 187 A HN 0.471 nan 8.150 nan 0.000 0.443 188 F N 0.703 120.303 119.950 -0.582 0.000 2.069 188 F HA -0.197 4.321 4.527 -0.015 0.000 0.298 188 F C 1.935 177.549 175.800 -0.310 0.000 1.113 188 F CA 1.996 59.425 58.000 -0.951 0.000 1.214 188 F CB -0.226 38.301 39.000 -0.787 0.000 0.978 188 F HN 0.156 nan 8.300 nan 0.000 0.474 189 L N -0.503 120.786 121.223 0.109 0.000 2.046 189 L HA -0.235 4.097 4.340 -0.013 0.000 0.208 189 L C 2.356 179.210 176.870 -0.026 0.000 1.077 189 L CA 1.036 55.923 54.840 0.078 0.000 0.747 189 L CB -0.986 41.113 42.059 0.067 0.000 0.896 189 L HN 0.048 nan 8.230 nan 0.000 0.432 190 V N -0.971 118.925 119.914 -0.029 0.000 2.343 190 V HA -0.329 3.783 4.120 -0.013 0.000 0.247 190 V C 2.263 178.359 176.094 0.004 0.000 1.051 190 V CA 1.853 64.146 62.300 -0.012 0.000 1.036 190 V CB -0.675 31.153 31.823 0.008 0.000 0.654 190 V HN 0.410 nan 8.190 nan 0.000 0.451 191 Y N 0.079 120.307 120.300 -0.119 0.000 2.181 191 Y HA -0.231 4.311 4.550 -0.013 0.000 0.288 191 Y C 2.213 178.024 175.900 -0.148 0.000 1.146 191 Y CA 1.430 59.472 58.100 -0.096 0.000 1.164 191 Y CB -0.272 38.163 38.460 -0.042 0.000 0.982 191 Y HN 0.120 nan 8.280 nan 0.000 0.515 192 L N 0.591 121.654 121.223 -0.268 0.000 2.013 192 L HA -0.290 4.043 4.340 -0.013 0.000 0.212 192 L C 2.432 179.194 176.870 -0.180 0.000 1.073 192 L CA 1.819 56.502 54.840 -0.263 0.000 0.753 192 L CB -1.451 40.513 42.059 -0.159 0.000 0.890 192 L HN 0.324 nan 8.230 nan 0.000 0.432 193 Q N -0.398 119.336 119.800 -0.110 0.000 2.135 193 Q HA -0.223 4.109 4.340 -0.013 0.000 0.204 193 Q C 2.113 178.057 176.000 -0.094 0.000 0.981 193 Q CA 1.597 57.358 55.803 -0.070 0.000 0.856 193 Q CB -0.171 28.544 28.738 -0.039 0.000 0.902 193 Q HN 0.637 nan 8.270 nan 0.000 0.425 194 E N -0.285 119.831 120.200 -0.140 0.000 2.216 194 E HA -0.089 4.253 4.350 -0.013 0.000 0.192 194 E C 1.779 178.259 176.600 -0.200 0.000 0.988 194 E CA 0.474 56.789 56.400 -0.142 0.000 0.834 194 E CB 0.254 29.884 29.700 -0.117 0.000 0.772 194 E HN 0.267 nan 8.360 nan 0.000 0.479 195 Q N 0.822 120.433 119.800 -0.316 0.000 2.378 195 Q HA 0.047 4.379 4.340 -0.013 0.000 0.216 195 Q C 0.337 176.237 176.000 -0.165 0.000 0.892 195 Q CA 0.206 55.833 55.803 -0.293 0.000 0.931 195 Q CB 0.251 28.681 28.738 -0.515 0.000 1.086 195 Q HN 0.243 nan 8.270 nan 0.000 0.528 196 K N 2.048 122.370 120.400 -0.130 0.000 2.380 196 K HA 0.238 4.550 4.320 -0.013 0.000 0.267 196 K C -2.365 174.218 176.600 -0.030 0.000 0.990 196 K CA -1.228 55.029 56.287 -0.051 0.000 0.946 196 K CB -0.230 32.264 32.500 -0.009 0.000 0.937 196 K HN -0.251 nan 8.250 nan 0.000 0.491 197 P HA -0.035 nan 4.420 nan 0.000 0.272 197 P C -0.781 176.526 177.300 0.012 0.000 1.223 197 P CA -0.313 62.787 63.100 -0.000 0.000 0.784 197 P CB 0.536 32.238 31.700 0.004 0.000 0.923 198 E N 0.797 121.004 120.200 0.012 0.000 2.452 198 E HA 0.155 4.497 4.350 -0.013 0.000 0.261 198 E C 1.069 177.690 176.600 0.035 0.000 0.987 198 E CA 0.986 57.400 56.400 0.023 0.000 0.926 198 E CB -0.401 29.311 29.700 0.020 0.000 0.934 198 E HN 0.744 nan 8.360 nan 0.000 0.452 199 G N 3.783 112.615 108.800 0.054 0.000 2.284 199 G HA2 -0.336 3.616 3.960 -0.013 0.000 0.230 199 G HA3 -0.336 3.616 3.960 -0.013 0.000 0.230 199 G C 0.395 175.361 174.900 0.109 0.000 1.021 199 G CA 0.221 45.365 45.100 0.074 0.000 0.619 199 G HN 0.620 nan 8.290 nan 0.000 0.510 200 M N 1.296 120.953 119.600 0.095 0.000 2.249 200 M HA 0.532 5.004 4.480 -0.013 0.000 0.340 200 M C 0.052 176.464 176.300 0.187 0.000 1.166 200 M CA 0.126 55.505 55.300 0.132 0.000 1.115 200 M CB 0.367 33.026 32.600 0.098 0.000 1.606 200 M HN 0.403 nan 8.290 nan 0.000 0.448 201 H N 4.519 123.675 119.070 0.144 0.000 2.547 201 H HA 0.496 5.047 4.556 -0.009 0.000 0.342 201 H C -1.534 173.934 175.328 0.234 0.000 1.048 201 H CA -0.815 55.338 56.048 0.174 0.000 1.204 201 H CB 0.963 30.825 29.762 0.167 0.000 1.493 201 H HN 0.567 nan 8.280 nan 0.000 0.511 202 I N 6.067 126.720 120.570 0.139 0.000 2.355 202 I HA 0.227 4.389 4.170 -0.013 0.000 0.288 202 I C -0.343 175.938 176.117 0.275 0.000 0.999 202 I CA -0.520 60.951 61.300 0.285 0.000 1.163 202 I CB 1.023 39.163 38.000 0.233 0.000 1.316 202 I HN 0.703 nan 8.210 nan 0.000 0.454 203 M N 7.130 126.983 119.600 0.421 0.000 2.227 203 M HA 0.383 4.855 4.480 -0.013 0.000 0.335 203 M C -1.509 174.905 176.300 0.190 0.000 1.053 203 M CA -0.423 55.118 55.300 0.402 0.000 0.973 203 M CB 2.196 35.120 32.600 0.541 0.000 1.623 203 M HN 0.706 nan 8.290 nan 0.000 0.434 204 W N 5.936 127.263 121.300 0.044 0.000 2.520 204 W HA 0.301 4.953 4.660 -0.013 0.000 0.323 204 W C -1.914 174.598 176.519 -0.012 0.000 1.062 204 W CA -0.704 56.612 57.345 -0.048 0.000 1.215 204 W CB 0.884 30.381 29.460 0.061 0.000 1.340 204 W HN 0.712 nan 8.180 nan 0.000 0.516 205 Y N 5.029 124.691 120.300 -1.065 0.000 2.346 205 Y HA 0.068 4.611 4.550 -0.011 0.000 0.330 205 Y C 0.543 175.997 175.900 -0.744 0.000 1.178 205 Y CA -0.104 57.617 58.100 -0.632 0.000 1.331 205 Y CB 0.554 38.755 38.460 -0.432 0.000 1.253 205 Y HN 0.448 nan 8.280 nan 0.000 0.529 206 D N 3.236 123.435 120.400 -0.335 0.000 2.540 206 D HA 0.051 4.684 4.640 -0.013 0.000 0.237 206 D C 0.103 175.976 176.300 -0.712 0.000 1.181 206 D CA 0.865 54.659 54.000 -0.344 0.000 1.119 206 D CB -0.223 40.524 40.800 -0.087 0.000 1.119 206 D HN 0.609 nan 8.370 nan 0.000 0.498 207 S N 2.462 117.720 115.700 -0.738 0.000 4.098 207 S HA 0.134 4.596 4.470 -0.013 0.000 0.193 207 S C 0.763 175.014 174.600 -0.582 0.000 1.049 207 S CA -0.617 57.071 58.200 -0.853 0.000 1.034 207 S CB -0.364 62.334 63.200 -0.837 0.000 1.380 207 S HN 0.320 nan 8.310 nan 0.000 0.629 208 M N 3.719 123.082 119.600 -0.395 0.000 2.268 208 M HA 0.374 4.846 4.480 -0.013 0.000 0.349 208 M C -0.104 176.113 176.300 -0.140 0.000 1.485 208 M CA -0.526 54.642 55.300 -0.220 0.000 1.094 208 M CB 0.185 32.735 32.600 -0.083 0.000 1.843 208 M HN 0.600 nan 8.290 nan 0.000 0.460 209 I N 1.807 122.358 120.570 -0.032 0.000 3.562 209 I HA 0.320 4.482 4.170 -0.013 0.000 0.285 209 I C 0.809 177.095 176.117 0.283 0.000 1.211 209 I CA -0.849 60.534 61.300 0.139 0.000 0.887 209 I CB 0.357 38.389 38.000 0.055 0.000 1.581 209 I HN 0.692 nan 8.210 nan 0.000 0.735 210 D N -0.047 120.484 120.400 0.218 0.000 2.182 210 D HA -0.239 4.393 4.640 -0.013 0.000 0.201 210 D C 1.810 178.148 176.300 0.064 0.000 0.986 210 D CA 2.103 56.165 54.000 0.104 0.000 0.847 210 D CB -1.227 39.578 40.800 0.010 0.000 0.942 210 D HN 0.843 nan 8.370 nan 0.000 0.467 211 T N -4.482 110.102 114.554 0.050 0.000 3.085 211 T HA 0.317 4.659 4.350 -0.013 0.000 0.263 211 T C 1.841 176.552 174.700 0.020 0.000 1.127 211 T CA 0.866 62.979 62.100 0.022 0.000 1.103 211 T CB -0.149 68.723 68.868 0.007 0.000 0.921 211 T HN 0.478 nan 8.240 nan 0.000 0.510 212 G N 1.125 109.950 108.800 0.042 0.000 2.241 212 G HA2 -0.077 3.875 3.960 -0.013 0.000 0.244 212 G HA3 -0.077 3.875 3.960 -0.013 0.000 0.244 212 G C 0.415 175.292 174.900 -0.038 0.000 0.998 212 G CA -0.083 45.026 45.100 0.016 0.000 0.621 212 G HN 1.207 nan 8.290 nan 0.000 0.519 213 A N -0.008 122.784 122.820 -0.046 0.000 2.466 213 A HA 0.621 4.933 4.320 -0.013 0.000 0.238 213 A C 0.464 177.944 177.584 -0.173 0.000 1.074 213 A CA 0.392 52.376 52.037 -0.089 0.000 0.774 213 A CB 0.205 19.166 19.000 -0.065 0.000 1.015 213 A HN 0.855 nan 8.150 nan 0.000 0.498 214 I N 1.212 121.630 120.570 -0.255 0.000 2.312 214 I HA 0.444 4.606 4.170 -0.013 0.000 0.291 214 I C 0.584 176.333 176.117 -0.613 0.000 1.031 214 I CA 0.595 61.589 61.300 -0.510 0.000 1.293 214 I CB 1.331 39.006 38.000 -0.541 0.000 1.403 214 I HN 0.649 nan 8.210 nan 0.000 0.484 215 A N 7.564 130.001 122.820 -0.639 0.000 3.277 215 A HA 0.250 4.562 4.320 -0.013 0.000 0.281 215 A C -0.769 176.714 177.584 -0.168 0.000 1.179 215 A CA -0.621 51.240 52.037 -0.294 0.000 0.879 215 A CB 0.150 19.094 19.000 -0.093 0.000 1.374 215 A HN 0.633 nan 8.150 nan 0.000 0.590 216 W N 1.624 122.927 121.300 0.006 0.000 2.551 216 W HA -0.055 4.596 4.660 -0.014 0.000 0.336 216 W C 0.502 177.038 176.519 0.029 0.000 1.158 216 W CA 0.281 57.587 57.345 -0.066 0.000 1.258 216 W CB 0.164 29.574 29.460 -0.084 0.000 1.157 216 W HN 0.640 nan 8.180 nan 0.000 0.562 217 Q N 1.792 121.695 119.800 0.171 0.000 2.339 217 Q HA -0.088 4.244 4.340 -0.013 0.000 0.205 217 Q C 1.036 177.151 176.000 0.193 0.000 0.925 217 Q CA 0.599 56.514 55.803 0.186 0.000 0.898 217 Q CB 0.004 28.829 28.738 0.146 0.000 1.013 217 Q HN 0.562 nan 8.270 nan 0.000 0.504 218 N N 0.001 118.736 118.700 0.058 0.000 2.909 218 N HA -0.185 4.547 4.740 -0.013 0.000 0.242 218 N C -0.593 174.642 175.510 -0.458 0.000 0.975 218 N CA 1.302 54.281 53.050 -0.119 0.000 0.921 218 N CB -1.124 37.350 38.487 -0.021 0.000 1.112 218 N HN 0.458 nan 8.380 nan 0.000 0.581 219 H N -1.437 117.657 119.070 0.041 0.000 2.981 219 H HA 0.494 5.043 4.556 -0.013 0.000 0.327 219 H C -0.836 174.495 175.328 0.004 0.000 1.342 219 H CA -0.829 55.210 56.048 -0.016 0.000 1.123 219 H CB 0.825 30.588 29.762 0.002 0.000 1.851 219 H HN -0.010 nan 8.280 nan 0.000 0.531 220 L N 2.430 123.727 121.223 0.123 0.000 2.369 220 L HA 0.391 4.724 4.340 -0.013 0.000 0.279 220 L C 0.035 176.956 176.870 0.084 0.000 1.108 220 L CA 0.455 55.351 54.840 0.093 0.000 0.852 220 L CB -0.282 41.808 42.059 0.052 0.000 1.169 220 L HN 0.860 nan 8.230 nan 0.000 0.452 221 T N -0.408 114.199 114.554 0.089 0.000 2.773 221 T HA 0.392 4.735 4.350 -0.013 0.000 0.278 221 T C 0.558 175.288 174.700 0.050 0.000 1.011 221 T CA -0.633 61.504 62.100 0.061 0.000 1.014 221 T CB 0.879 69.793 68.868 0.076 0.000 1.293 221 T HN 0.417 nan 8.240 nan 0.000 0.554 222 D N -0.241 120.178 120.400 0.032 0.000 2.264 222 D HA -0.001 4.631 4.640 -0.013 0.000 0.208 222 D C 1.981 178.301 176.300 0.033 0.000 0.966 222 D CA 0.561 54.573 54.000 0.021 0.000 0.864 222 D CB 0.035 40.840 40.800 0.009 0.000 0.933 222 D HN 0.292 nan 8.370 nan 0.000 0.499 223 R N 0.750 121.283 120.500 0.056 0.000 2.193 223 R HA -0.002 4.330 4.340 -0.013 0.000 0.213 223 R C 1.121 177.500 176.300 0.132 0.000 1.055 223 R CA 0.710 56.855 56.100 0.074 0.000 0.995 223 R CB -0.317 30.025 30.300 0.071 0.000 0.893 223 R HN 0.363 nan 8.270 nan 0.000 0.459 224 N N -0.449 118.343 118.700 0.152 0.000 2.143 224 N HA -0.054 4.678 4.740 -0.013 0.000 0.222 224 N C 1.021 176.667 175.510 0.228 0.000 1.264 224 N CA 0.018 53.232 53.050 0.274 0.000 0.897 224 N CB -0.066 38.569 38.487 0.247 0.000 1.092 224 N HN 0.136 nan 8.380 nan 0.000 0.516 225 K N 0.986 121.445 120.400 0.099 0.000 2.209 225 K HA -0.065 4.247 4.320 -0.013 0.000 0.204 225 K C 1.595 178.177 176.600 -0.031 0.000 1.048 225 K CA 1.246 57.561 56.287 0.046 0.000 0.940 225 K CB -0.352 32.160 32.500 0.019 0.000 0.729 225 K HN 0.202 nan 8.250 nan 0.000 0.451 226 M N -0.439 119.087 119.600 -0.123 0.000 2.632 226 M HA -0.028 4.444 4.480 -0.013 0.000 0.256 226 M C 0.344 176.370 176.300 -0.455 0.000 1.080 226 M CA 1.317 56.446 55.300 -0.285 0.000 1.084 226 M CB -0.982 31.405 32.600 -0.355 0.000 1.439 226 M HN 0.074 nan 8.290 nan 0.000 0.509 227 Y N 0.084 120.234 120.300 -0.251 0.000 2.500 227 Y HA 0.175 4.717 4.550 -0.013 0.000 0.270 227 Y C 2.032 177.742 175.900 -0.318 0.000 1.134 227 Y CA 0.320 58.121 58.100 -0.498 0.000 1.293 227 Y CB 0.006 37.878 38.460 -0.981 0.000 1.063 227 Y HN 0.290 nan 8.280 nan 0.000 0.534 228 L N -0.712 120.499 121.223 -0.020 0.000 2.435 228 L HA 0.267 4.599 4.340 -0.013 0.000 0.195 228 L C -0.046 176.823 176.870 -0.001 0.000 1.072 228 L CA 0.963 55.825 54.840 0.036 0.000 0.833 228 L CB 0.372 42.486 42.059 0.091 0.000 1.081 228 L HN 0.063 nan 8.230 nan 0.000 0.485 229 Q N -0.177 119.607 119.800 -0.026 0.000 2.320 229 Q HA 0.385 4.717 4.340 -0.013 0.000 0.272 229 Q C -1.712 174.255 176.000 -0.054 0.000 1.023 229 Q CA -0.343 55.442 55.803 -0.030 0.000 0.855 229 Q CB 1.282 30.017 28.738 -0.005 0.000 1.367 229 Q HN 0.139 nan 8.270 nan 0.000 0.406 230 N N 2.470 121.135 118.700 -0.058 0.000 2.576 230 N HA 0.499 5.231 4.740 -0.013 0.000 0.269 230 N C 0.235 175.719 175.510 -0.043 0.000 1.058 230 N CA 1.057 54.068 53.050 -0.066 0.000 0.860 230 N CB 1.147 39.577 38.487 -0.094 0.000 1.249 230 N HN 0.895 nan 8.380 nan 0.000 0.525 231 G N 2.749 111.529 108.800 -0.034 0.000 2.634 231 G HA2 -0.378 3.574 3.960 -0.013 0.000 0.318 231 G HA3 -0.378 3.574 3.960 -0.013 0.000 0.318 231 G C 0.829 175.719 174.900 -0.017 0.000 1.207 231 G CA 1.082 46.168 45.100 -0.023 0.000 0.987 231 G HN 1.051 nan 8.290 nan 0.000 0.547 232 S N -0.781 114.910 115.700 -0.014 0.000 2.556 232 S HA 0.427 4.889 4.470 -0.013 0.000 0.216 232 S C 0.825 175.420 174.600 -0.009 0.000 0.970 232 S CA 1.247 59.443 58.200 -0.008 0.000 0.912 232 S CB 0.337 63.534 63.200 -0.005 0.000 0.790 232 S HN 0.861 nan 8.310 nan 0.000 0.504 233 T N 3.203 117.748 114.554 -0.016 0.000 2.771 233 T HA 0.328 4.670 4.350 -0.013 0.000 0.291 233 T C -0.227 174.460 174.700 -0.022 0.000 0.954 233 T CA -0.478 61.611 62.100 -0.018 0.000 1.045 233 T CB 0.920 69.774 68.868 -0.024 0.000 0.917 233 T HN 0.358 nan 8.240 nan 0.000 0.484 234 R N 3.312 123.803 120.500 -0.015 0.000 2.265 234 R HA 0.374 4.706 4.340 -0.013 0.000 0.314 234 R C 0.327 176.613 176.300 -0.023 0.000 1.053 234 R CA -0.286 55.807 56.100 -0.012 0.000 0.931 234 R CB 0.410 30.709 30.300 -0.002 0.000 1.024 234 R HN 0.481 nan 8.270 nan 0.000 0.457 235 V N 3.212 123.108 119.914 -0.030 0.000 2.788 235 V HA 0.307 4.419 4.120 -0.013 0.000 0.241 235 V C 0.482 176.568 176.094 -0.013 0.000 1.083 235 V CA 1.127 63.398 62.300 -0.049 0.000 1.103 235 V CB 0.308 32.067 31.823 -0.108 0.000 0.800 235 V HN 0.862 nan 8.190 nan 0.000 0.476 236 A N -0.811 122.018 122.820 0.015 0.000 2.587 236 A HA 0.508 4.820 4.320 -0.013 0.000 0.293 236 A C -0.102 177.505 177.584 0.037 0.000 1.087 236 A CA -0.290 51.783 52.037 0.059 0.000 0.692 236 A CB 1.049 20.135 19.000 0.143 0.000 1.291 236 A HN 0.096 nan 8.150 nan 0.000 0.407 237 D N 0.349 120.726 120.400 -0.040 0.000 2.277 237 D HA 0.071 4.703 4.640 -0.013 0.000 0.208 237 D C 0.658 176.981 176.300 0.039 0.000 0.962 237 D CA 1.969 55.872 54.000 -0.162 0.000 0.865 237 D CB 0.243 40.645 40.800 -0.664 0.000 0.939 237 D HN 0.730 nan 8.370 nan 0.000 0.510 238 S N -1.009 114.814 115.700 0.205 0.000 2.615 238 S HA 0.519 4.981 4.470 -0.013 0.000 0.268 238 S C -1.033 173.836 174.600 0.448 0.000 1.146 238 S CA -1.052 57.409 58.200 0.434 0.000 0.818 238 S CB 2.523 66.167 63.200 0.740 0.000 1.111 238 S HN 0.016 nan 8.310 nan 0.000 0.465 239 M N 1.842 121.739 119.600 0.493 0.000 2.326 239 M HA 0.606 5.078 4.480 -0.013 0.000 0.292 239 M C -2.191 174.421 176.300 0.520 0.000 1.081 239 M CA -0.753 54.833 55.300 0.478 0.000 0.919 239 M CB 1.686 34.519 32.600 0.388 0.000 1.634 239 M HN 0.819 nan 8.290 nan 0.000 0.451 240 F N 6.120 126.299 119.950 0.382 0.000 2.375 240 F HA 0.408 4.926 4.527 -0.016 0.000 0.362 240 F C -1.146 174.826 175.800 0.286 0.000 1.129 240 F CA -0.768 57.471 58.000 0.398 0.000 1.154 240 F CB 0.534 39.848 39.000 0.523 0.000 1.205 240 F HN 0.404 nan 8.300 nan 0.000 0.513 241 L N 5.539 126.732 121.223 -0.049 0.000 2.410 241 L HA 0.108 4.440 4.340 -0.013 0.000 0.273 241 L C 0.439 177.200 176.870 -0.182 0.000 1.152 241 L CA -0.016 54.767 54.840 -0.096 0.000 0.855 241 L CB -0.176 41.758 42.059 -0.208 0.000 1.129 241 L HN 0.636 nan 8.230 nan 0.000 0.463 242 N N 1.572 120.177 118.700 -0.158 0.000 2.340 242 N HA -0.014 4.718 4.740 -0.013 0.000 0.236 242 N C 0.813 175.997 175.510 -0.542 0.000 1.296 242 N CA 0.394 53.135 53.050 -0.515 0.000 0.896 242 N CB 0.336 38.528 38.487 -0.491 0.000 1.127 242 N HN 0.379 nan 8.380 nan 0.000 0.442 243 F N -0.829 118.783 119.950 -0.564 0.000 2.456 243 F HA 0.120 4.638 4.527 -0.015 0.000 0.298 243 F C 0.597 176.049 175.800 -0.579 0.000 1.104 243 F CA -0.106 57.569 58.000 -0.543 0.000 1.435 243 F CB 0.062 38.707 39.000 -0.591 0.000 1.078 243 F HN 0.345 nan 8.300 nan 0.000 0.546 244 W N 2.902 124.205 121.300 0.005 0.000 1.496 244 W HA 0.151 4.804 4.660 -0.011 0.000 0.422 244 W C -0.277 176.224 176.519 -0.031 0.000 0.638 244 W CA -1.389 55.911 57.345 -0.075 0.000 2.105 244 W CB -1.368 28.085 29.460 -0.011 0.000 1.639 244 W HN 0.157 nan 8.180 nan 0.000 0.304 245 W N 1.054 122.369 121.300 0.025 0.000 2.864 245 W HA 0.523 5.173 4.660 -0.016 0.000 0.343 245 W C 0.177 176.709 176.519 0.021 0.000 1.109 245 W CA -1.112 56.206 57.345 -0.044 0.000 1.192 245 W CB 0.715 29.977 29.460 -0.330 0.000 1.426 245 W HN -0.153 nan 8.180 nan 0.000 0.529 246 R N 0.480 121.238 120.500 0.430 0.000 2.394 246 R HA 0.188 4.520 4.340 -0.013 0.000 0.220 246 R C -0.882 175.695 176.300 0.463 0.000 0.887 246 R CA 0.177 56.444 56.100 0.279 0.000 1.034 246 R CB 0.347 30.731 30.300 0.140 0.000 1.179 246 R HN 0.678 nan 8.270 nan 0.000 0.561 247 D N -1.033 119.673 120.400 0.511 0.000 2.655 247 D HA 0.218 4.850 4.640 -0.013 0.000 0.229 247 D C -0.227 176.156 176.300 0.138 0.000 1.229 247 D CA -0.245 53.918 54.000 0.270 0.000 0.807 247 D CB 1.374 42.249 40.800 0.126 0.000 1.514 247 D HN -0.347 nan 8.370 nan 0.000 0.444 248 Q N 1.221 120.964 119.800 -0.096 0.000 2.127 248 Q HA 0.143 4.475 4.340 -0.013 0.000 0.222 248 Q C 1.330 177.117 176.000 -0.355 0.000 0.794 248 Q CA -0.079 55.605 55.803 -0.198 0.000 1.010 248 Q CB 0.664 29.178 28.738 -0.373 0.000 1.170 248 Q HN 0.545 nan 8.270 nan 0.000 0.479 249 R N 1.673 121.756 120.500 -0.694 0.000 2.103 249 R HA -0.243 4.089 4.340 -0.013 0.000 0.242 249 R C 2.016 178.125 176.300 -0.318 0.000 1.142 249 R CA 2.449 58.117 56.100 -0.719 0.000 0.960 249 R CB 0.173 30.101 30.300 -0.620 0.000 0.858 249 R HN 0.316 nan 8.270 nan 0.000 0.439 250 Q N -0.665 118.986 119.800 -0.247 0.000 2.124 250 Q HA -0.076 4.256 4.340 -0.013 0.000 0.202 250 Q C 1.862 177.780 176.000 -0.136 0.000 0.977 250 Q CA 1.966 57.660 55.803 -0.181 0.000 0.850 250 Q CB -0.114 28.496 28.738 -0.213 0.000 0.901 250 Q HN 0.165 nan 8.270 nan 0.000 0.429 251 S N 1.383 117.013 115.700 -0.117 0.000 2.371 251 S HA -0.154 4.308 4.470 -0.013 0.000 0.224 251 S C 1.722 176.260 174.600 -0.103 0.000 1.029 251 S CA 0.958 59.114 58.200 -0.073 0.000 0.978 251 S CB -0.494 62.678 63.200 -0.046 0.000 0.833 251 S HN 0.512 nan 8.310 nan 0.000 0.466 252 N N 1.679 120.293 118.700 -0.142 0.000 2.036 252 N HA -0.213 4.519 4.740 -0.013 0.000 0.195 252 N C 1.525 176.967 175.510 -0.113 0.000 1.037 252 N CA 1.774 54.734 53.050 -0.150 0.000 0.855 252 N CB -0.279 38.129 38.487 -0.132 0.000 1.033 252 N HN 0.501 nan 8.380 nan 0.000 0.423 253 E N -0.020 120.118 120.200 -0.103 0.000 2.058 253 E HA -0.191 4.151 4.350 -0.013 0.000 0.194 253 E C 1.957 178.521 176.600 -0.059 0.000 0.997 253 E CA 0.981 57.336 56.400 -0.075 0.000 0.801 253 E CB -0.179 29.475 29.700 -0.077 0.000 0.746 253 E HN 0.230 nan 8.360 nan 0.000 0.450 254 L N 0.804 121.991 121.223 -0.060 0.000 2.083 254 L HA -0.093 4.239 4.340 -0.013 0.000 0.209 254 L C 2.127 178.977 176.870 -0.034 0.000 1.083 254 L CA 1.971 56.787 54.840 -0.041 0.000 0.752 254 L CB -0.778 41.262 42.059 -0.033 0.000 0.899 254 L HN 0.051 nan 8.230 nan 0.000 0.433 255 A N -1.058 121.734 122.820 -0.045 0.000 1.902 255 A HA -0.249 4.063 4.320 -0.013 0.000 0.217 255 A C 2.138 179.701 177.584 -0.035 0.000 1.181 255 A CA 1.754 53.767 52.037 -0.040 0.000 0.623 255 A CB -0.528 18.431 19.000 -0.069 0.000 0.818 255 A HN 0.661 nan 8.150 nan 0.000 0.443 256 Q N -0.623 119.150 119.800 -0.046 0.000 2.084 256 Q HA -0.137 4.195 4.340 -0.013 0.000 0.202 256 Q C 2.384 178.373 176.000 -0.018 0.000 0.978 256 Q CA 1.429 57.214 55.803 -0.031 0.000 0.844 256 Q CB -0.422 28.297 28.738 -0.033 0.000 0.898 256 Q HN 0.677 nan 8.270 nan 0.000 0.426 257 A N 0.786 123.593 122.820 -0.021 0.000 2.019 257 A HA -0.106 4.206 4.320 -0.013 0.000 0.219 257 A C 1.954 179.531 177.584 -0.012 0.000 1.164 257 A CA 0.923 52.950 52.037 -0.016 0.000 0.644 257 A CB -0.413 18.576 19.000 -0.019 0.000 0.805 257 A HN 0.283 nan 8.150 nan 0.000 0.449 258 L N -1.323 119.893 121.223 -0.011 0.000 2.554 258 L HA 0.154 4.486 4.340 -0.013 0.000 0.226 258 L C 1.592 178.462 176.870 -0.001 0.000 1.137 258 L CA 0.607 55.443 54.840 -0.007 0.000 0.863 258 L CB -0.057 41.999 42.059 -0.004 0.000 0.985 258 L HN 0.573 nan 8.230 nan 0.000 0.451 259 G N 0.508 109.309 108.800 0.001 0.000 2.198 259 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.257 259 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.257 259 G C 0.041 174.951 174.900 0.017 0.000 1.042 259 G CA -0.161 44.944 45.100 0.009 0.000 0.791 259 G HN 0.172 nan 8.290 nan 0.000 0.502 260 R N -0.149 120.359 120.500 0.014 0.000 2.778 260 R HA 0.654 4.986 4.340 -0.013 0.000 0.277 260 R C 0.308 176.617 176.300 0.016 0.000 0.977 260 R CA -0.363 55.753 56.100 0.028 0.000 0.950 260 R CB 1.406 31.726 30.300 0.033 0.000 1.165 260 R HN 0.379 nan 8.270 nan 0.000 0.474 261 S N 1.945 117.672 115.700 0.046 0.000 2.533 261 S HA 0.102 4.564 4.470 -0.013 0.000 0.282 261 S C -1.488 173.064 174.600 -0.081 0.000 1.304 261 S CA -1.007 57.210 58.200 0.028 0.000 1.063 261 S CB 0.527 63.822 63.200 0.157 0.000 0.881 261 S HN 0.261 nan 8.310 nan 0.000 0.493 262 P HA -0.060 nan 4.420 nan 0.000 0.223 262 P C -0.088 176.929 177.300 -0.472 0.000 1.144 262 P CA 1.228 64.070 63.100 -0.429 0.000 0.783 262 P CB -0.124 31.185 31.700 -0.651 0.000 0.771 263 Y N -1.330 118.971 120.300 0.000 0.000 2.470 263 Y HA 0.084 4.626 4.550 -0.013 0.000 0.284 263 Y C 1.293 177.179 175.900 -0.023 0.000 1.188 263 Y CA -0.139 57.943 58.100 -0.030 0.000 1.269 263 Y CB -0.435 38.044 38.460 0.031 0.000 1.094 263 Y HN -0.081 nan 8.280 nan 0.000 0.518 264 D N 0.211 120.676 120.400 0.109 0.000 2.349 264 D HA 0.145 4.777 4.640 -0.013 0.000 0.214 264 D C -0.033 176.387 176.300 0.200 0.000 1.063 264 D CA 0.475 54.612 54.000 0.229 0.000 0.847 264 D CB 0.353 41.300 40.800 0.245 0.000 0.933 264 D HN 0.274 nan 8.370 nan 0.000 0.513 265 L N 0.681 121.885 121.223 -0.032 0.000 2.296 265 L HA 0.350 4.682 4.340 -0.013 0.000 0.286 265 L C -0.776 175.992 176.870 -0.171 0.000 1.023 265 L CA -0.854 53.994 54.840 0.013 0.000 0.812 265 L CB 1.057 43.081 42.059 -0.058 0.000 1.223 265 L HN -0.137 nan 8.230 nan 0.000 0.421 266 Y N 1.883 122.214 120.300 0.052 0.000 2.478 266 Y HA 0.448 4.991 4.550 -0.012 0.000 0.329 266 Y C 0.672 176.396 175.900 -0.293 0.000 0.967 266 Y CA -0.780 57.304 58.100 -0.026 0.000 1.255 266 Y CB 1.502 40.024 38.460 0.103 0.000 1.103 266 Y HN 0.665 nan 8.280 nan 0.000 0.497 267 A N 2.916 125.588 122.820 -0.245 0.000 2.515 267 A HA 0.392 4.704 4.320 -0.013 0.000 0.263 267 A C 0.912 178.386 177.584 -0.184 0.000 1.096 267 A CA 0.316 52.094 52.037 -0.431 0.000 0.769 267 A CB -0.393 18.100 19.000 -0.846 0.000 1.040 267 A HN 0.868 nan 8.150 nan 0.000 0.505 268 G N 1.141 109.819 108.800 -0.203 0.000 2.432 268 G HA2 0.494 4.446 3.960 -0.013 0.000 0.257 268 G HA3 0.494 4.446 3.960 -0.013 0.000 0.257 268 G C -0.529 174.695 174.900 0.541 0.000 1.238 268 G CA -0.225 44.806 45.100 -0.114 0.000 0.838 268 G HN 0.869 nan 8.290 nan 0.000 0.547 269 V N 2.443 122.661 119.914 0.507 0.000 2.531 269 V HA 0.241 4.353 4.120 -0.013 0.000 0.301 269 V C -0.873 175.231 176.094 0.017 0.000 1.034 269 V CA -0.936 61.507 62.300 0.238 0.000 0.865 269 V CB 1.940 33.838 31.823 0.125 0.000 0.995 269 V HN 0.758 nan 8.190 nan 0.000 0.424 270 D N 3.591 123.645 120.400 -0.577 0.000 2.380 270 D HA 0.282 4.914 4.640 -0.013 0.000 0.230 270 D C 0.602 176.712 176.300 -0.316 0.000 1.154 270 D CA -0.103 53.445 54.000 -0.752 0.000 0.859 270 D CB 1.685 41.691 40.800 -1.324 0.000 1.045 270 D HN 0.448 nan 8.370 nan 0.000 0.495 271 V N 1.279 121.086 119.914 -0.180 0.000 3.319 271 V HA 0.218 4.330 4.120 -0.013 0.000 0.317 271 V C 1.569 177.493 176.094 -0.284 0.000 1.411 271 V CA 0.021 62.195 62.300 -0.210 0.000 1.112 271 V CB 0.029 31.836 31.823 -0.027 0.000 1.031 271 V HN 0.467 nan 8.190 nan 0.000 0.448 272 E N 2.101 122.166 120.200 -0.225 0.000 2.058 272 E HA -0.188 4.154 4.350 -0.013 0.000 0.194 272 E C 2.056 178.626 176.600 -0.050 0.000 0.997 272 E CA 2.109 58.414 56.400 -0.160 0.000 0.801 272 E CB -0.183 29.410 29.700 -0.179 0.000 0.746 272 E HN 0.694 nan 8.360 nan 0.000 0.450 273 A N 0.295 123.054 122.820 -0.102 0.000 1.970 273 A HA 0.043 4.355 4.320 -0.013 0.000 0.216 273 A C 2.019 179.559 177.584 -0.074 0.000 1.170 273 A CA 1.066 53.084 52.037 -0.032 0.000 0.645 273 A CB 0.009 18.980 19.000 -0.048 0.000 0.816 273 A HN 0.161 nan 8.150 nan 0.000 0.447 274 R N -2.262 118.020 120.500 -0.363 0.000 2.487 274 R HA 0.284 4.616 4.340 -0.013 0.000 0.272 274 R C 1.421 177.053 176.300 -1.114 0.000 0.928 274 R CA 0.434 56.260 56.100 -0.458 0.000 1.077 274 R CB 0.427 30.550 30.300 -0.295 0.000 1.265 274 R HN 0.539 nan 8.270 nan 0.000 0.537 275 G N 1.391 109.150 108.800 -1.734 0.000 2.690 275 G HA2 -0.499 3.453 3.960 -0.013 0.000 0.334 275 G HA3 -0.499 3.453 3.960 -0.013 0.000 0.334 275 G C 1.069 175.039 174.900 -1.550 0.000 1.250 275 G CA 1.536 45.297 45.100 -2.231 0.000 0.994 275 G HN 0.376 nan 8.290 nan 0.000 0.549 276 T N -2.240 111.368 114.554 -1.576 0.000 3.051 276 T HA 0.218 4.560 4.350 -0.013 0.000 0.269 276 T C 2.028 176.254 174.700 -0.791 0.000 1.127 276 T CA 1.980 63.133 62.100 -1.577 0.000 1.107 276 T CB -0.018 68.292 68.868 -0.930 0.000 0.898 276 T HN 0.543 nan 8.240 nan 0.000 0.517 277 S N 1.105 116.464 115.700 -0.568 0.000 2.634 277 S HA 0.154 4.616 4.470 -0.013 0.000 0.221 277 S C 0.511 174.989 174.600 -0.204 0.000 0.952 277 S CA -0.290 57.756 58.200 -0.256 0.000 0.930 277 S CB -0.116 62.982 63.200 -0.169 0.000 0.780 277 S HN 0.557 nan 8.310 nan 0.000 0.498 278 T N 5.246 119.627 114.554 -0.289 0.000 2.799 278 T HA 0.229 4.571 4.350 -0.013 0.000 0.296 278 T C -2.547 172.167 174.700 0.022 0.000 0.947 278 T CA -0.953 61.056 62.100 -0.151 0.000 1.141 278 T CB 0.675 69.446 68.868 -0.162 0.000 0.891 278 T HN 0.079 nan 8.240 nan 0.000 0.533 279 P HA 0.397 nan 4.420 nan 0.000 0.276 279 P C -1.096 176.093 177.300 -0.185 0.000 1.235 279 P CA -0.371 62.697 63.100 -0.053 0.000 0.772 279 P CB 0.654 32.308 31.700 -0.077 0.000 0.871 280 V N 3.754 123.493 119.914 -0.293 0.000 2.808 280 V HA 0.194 4.306 4.120 -0.013 0.000 0.308 280 V C 0.008 175.712 176.094 -0.651 0.000 1.099 280 V CA -0.678 61.191 62.300 -0.719 0.000 0.920 280 V CB 2.316 33.258 31.823 -1.469 0.000 1.014 280 V HN 0.326 nan 8.190 nan 0.000 0.425 281 Q N 2.717 122.172 119.800 -0.575 0.000 3.026 281 Q HA 0.114 4.446 4.340 -0.013 0.000 0.258 281 Q C 0.642 176.589 176.000 -0.088 0.000 1.388 281 Q CA 0.115 55.770 55.803 -0.247 0.000 1.000 281 Q CB 0.088 28.730 28.738 -0.160 0.000 1.634 281 Q HN 0.869 nan 8.270 nan 0.000 0.571 282 W N 0.803 122.133 121.300 0.051 0.000 2.342 282 W HA -0.233 4.418 4.660 -0.015 0.000 0.297 282 W C 1.627 178.178 176.519 0.052 0.000 1.213 282 W CA 0.905 58.261 57.345 0.020 0.000 1.251 282 W CB 0.163 29.678 29.460 0.092 0.000 1.136 282 W HN 0.473 nan 8.180 nan 0.000 0.526 283 E N -0.365 120.024 120.200 0.315 0.000 2.160 283 E HA -0.147 4.195 4.350 -0.013 0.000 0.195 283 E C 2.370 179.077 176.600 0.179 0.000 0.991 283 E CA 1.471 58.010 56.400 0.232 0.000 0.810 283 E CB -1.150 28.667 29.700 0.195 0.000 0.742 283 E HN 0.309 nan 8.360 nan 0.000 0.466 284 G N -0.008 108.922 108.800 0.216 0.000 2.509 284 G HA2 -0.121 3.831 3.960 -0.013 0.000 0.218 284 G HA3 -0.121 3.831 3.960 -0.013 0.000 0.218 284 G C 1.320 176.307 174.900 0.145 0.000 1.124 284 G CA 0.589 45.850 45.100 0.270 0.000 0.776 284 G HN 0.215 nan 8.290 nan 0.000 0.547 285 L N -1.767 119.397 121.223 -0.099 0.000 2.600 285 L HA 0.552 4.885 4.340 -0.013 0.000 0.213 285 L C -0.105 176.301 176.870 -0.774 0.000 1.045 285 L CA 0.160 54.669 54.840 -0.552 0.000 0.863 285 L CB 0.331 41.886 42.059 -0.841 0.000 1.189 285 L HN 0.060 nan 8.230 nan 0.000 0.484 286 F N 3.204 123.034 119.950 -0.200 0.000 2.366 286 F HA 0.453 4.971 4.527 -0.015 0.000 0.357 286 F C -2.106 173.636 175.800 -0.097 0.000 1.107 286 F CA -2.126 55.735 58.000 -0.233 0.000 1.208 286 F CB 0.361 39.149 39.000 -0.352 0.000 1.464 286 F HN -0.005 nan 8.300 nan 0.000 0.501 287 P HA 0.129 nan 4.420 nan 0.000 0.274 287 P C -0.154 177.185 177.300 0.066 0.000 1.231 287 P CA -0.262 62.853 63.100 0.025 0.000 0.790 287 P CB 0.886 32.566 31.700 -0.034 0.000 0.951 291 K N 1.346 121.760 120.400 0.024 0.000 2.102 291 K HA 0.736 5.049 4.320 -0.013 0.000 0.244 291 K C -0.109 176.499 176.600 0.014 0.000 1.021 291 K CA -0.331 55.977 56.287 0.035 0.000 0.913 291 K CB 0.726 33.271 32.500 0.074 0.000 1.062 291 K HN 0.291 nan 8.250 nan 0.000 0.485 292 A N 1.098 123.973 122.820 0.092 0.000 2.540 292 A HA 0.026 4.338 4.320 -0.013 0.000 0.239 292 A C 0.295 177.919 177.584 0.066 0.000 1.061 292 A CA -0.011 52.075 52.037 0.081 0.000 0.758 292 A CB -0.537 18.628 19.000 0.276 0.000 0.991 292 A HN 0.897 nan 8.150 nan 0.000 0.502 293 H N 0.792 119.838 119.070 -0.040 0.000 2.363 293 H HA 0.029 4.577 4.556 -0.013 0.000 0.301 293 H C 1.362 176.543 175.328 -0.245 0.000 1.074 293 H CA 1.646 57.610 56.048 -0.140 0.000 1.354 293 H CB 0.189 29.834 29.762 -0.195 0.000 1.397 293 H HN 0.848 nan 8.280 nan 0.000 0.516 294 T N -3.350 111.144 114.554 -0.100 0.000 2.618 294 T HA 0.464 4.806 4.350 -0.013 0.000 0.286 294 T C 0.035 174.785 174.700 0.084 0.000 1.027 294 T CA -1.003 61.007 62.100 -0.150 0.000 1.063 294 T CB 1.783 70.503 68.868 -0.247 0.000 1.440 294 T HN -0.008 nan 8.240 nan 0.000 0.505 295 S N -0.212 115.479 115.700 -0.016 0.000 2.686 295 S HA 0.722 5.185 4.470 -0.013 0.000 0.270 295 S C -0.803 173.826 174.600 0.047 0.000 1.194 295 S CA -0.673 57.533 58.200 0.009 0.000 0.990 295 S CB 0.676 63.612 63.200 -0.439 0.000 1.029 295 S HN 0.742 nan 8.310 nan 0.000 0.560 296 L N 0.910 122.341 121.223 0.347 0.000 2.329 296 L HA 0.775 5.107 4.340 -0.013 0.000 0.279 296 L C -0.105 177.032 176.870 0.446 0.000 1.014 296 L CA -0.080 54.980 54.840 0.367 0.000 0.814 296 L CB 1.071 43.481 42.059 0.586 0.000 1.257 296 L HN 0.648 nan 8.230 nan 0.000 0.424 297 G N 5.671 114.633 108.800 0.269 0.000 2.574 297 G HA2 0.554 4.506 3.960 -0.013 0.000 0.306 297 G HA3 0.554 4.506 3.960 -0.013 0.000 0.306 297 G C -1.361 173.785 174.900 0.410 0.000 1.334 297 G CA -0.481 44.785 45.100 0.276 0.000 0.954 297 G HN 0.571 nan 8.290 nan 0.000 0.500 298 L N 2.850 124.348 121.223 0.458 0.000 2.262 298 L HA 0.300 4.632 4.340 -0.013 0.000 0.288 298 L C -0.685 176.369 176.870 0.306 0.000 1.035 298 L CA -1.091 53.972 54.840 0.372 0.000 0.820 298 L CB 1.245 43.472 42.059 0.280 0.000 1.204 298 L HN 0.584 nan 8.230 nan 0.000 0.424 299 Y N 5.358 125.763 120.300 0.174 0.000 2.350 299 Y HA 0.302 4.846 4.550 -0.010 0.000 0.340 299 Y C 0.394 176.165 175.900 -0.214 0.000 1.006 299 Y CA -0.721 57.311 58.100 -0.113 0.000 1.166 299 Y CB 0.301 38.757 38.460 -0.008 0.000 1.168 299 Y HN 0.521 nan 8.280 nan 0.000 0.502 300 R N 3.863 123.858 120.500 -0.842 0.000 3.418 300 R HA -0.136 4.196 4.340 -0.013 0.000 0.274 300 R C -2.458 173.615 176.300 -0.378 0.000 1.108 300 R CA 0.663 56.331 56.100 -0.721 0.000 0.741 300 R CB -2.222 27.503 30.300 -0.958 0.000 1.223 300 R HN 0.580 nan 8.270 nan 0.000 0.434 301 P HA -0.119 nan 4.420 nan 0.000 0.228 301 P C 0.913 178.094 177.300 -0.199 0.000 1.151 301 P CA 1.246 64.103 63.100 -0.405 0.000 0.770 301 P CB -0.048 31.477 31.700 -0.292 0.000 0.786 302 D N -1.725 118.560 120.400 -0.192 0.000 2.392 302 D HA -0.188 4.444 4.640 -0.013 0.000 0.228 302 D C 1.604 177.883 176.300 -0.034 0.000 1.003 302 D CA -0.048 53.887 54.000 -0.109 0.000 0.917 302 D CB -0.846 39.823 40.800 -0.219 0.000 0.890 302 D HN 0.255 nan 8.370 nan 0.000 0.532 303 W N 2.618 123.783 121.300 -0.224 0.000 2.290 303 W HA -0.320 4.330 4.660 -0.017 0.000 0.311 303 W C 2.292 178.766 176.519 -0.076 0.000 1.238 303 W CA 2.596 59.838 57.345 -0.172 0.000 1.255 303 W CB -0.327 29.006 29.460 -0.211 0.000 1.145 303 W HN 0.082 nan 8.180 nan 0.000 0.506 304 A N -0.354 122.303 122.820 -0.270 0.000 1.940 304 A HA -0.184 4.128 4.320 -0.013 0.000 0.219 304 A C 1.959 179.475 177.584 -0.113 0.000 1.176 304 A CA 1.659 53.428 52.037 -0.445 0.000 0.631 304 A CB -1.320 17.758 19.000 0.130 0.000 0.814 304 A HN 0.570 nan 8.150 nan 0.000 0.446 305 F N 0.124 119.893 119.950 -0.303 0.000 2.179 305 F HA -0.016 4.513 4.527 0.003 0.000 0.292 305 F C 2.371 177.928 175.800 -0.406 0.000 1.089 305 F CA 1.809 59.377 58.000 -0.720 0.000 1.295 305 F CB -0.271 38.076 39.000 -1.089 0.000 1.041 305 F HN 0.249 nan 8.300 nan 0.000 0.487 306 Q N -0.499 119.099 119.800 -0.338 0.000 2.378 306 Q HA -0.059 4.273 4.340 -0.013 0.000 0.205 306 Q C 1.873 177.680 176.000 -0.323 0.000 0.954 306 Q CA 1.197 56.803 55.803 -0.329 0.000 0.901 306 Q CB -0.075 28.568 28.738 -0.158 0.000 0.981 306 Q HN 0.467 nan 8.270 nan 0.000 0.483 307 S N -1.309 114.147 115.700 -0.407 0.000 2.556 307 S HA 0.194 4.656 4.470 -0.013 0.000 0.216 307 S C 0.539 174.937 174.600 -0.337 0.000 0.970 307 S CA -0.594 57.392 58.200 -0.356 0.000 0.912 307 S CB 0.558 63.483 63.200 -0.460 0.000 0.790 307 S HN -0.068 nan 8.310 nan 0.000 0.504 308 S N 1.172 116.660 115.700 -0.354 0.000 2.664 308 S HA 0.523 4.985 4.470 -0.013 0.000 0.304 308 S C 0.225 174.599 174.600 -0.376 0.000 1.099 308 S CA -0.766 57.271 58.200 -0.272 0.000 1.003 308 S CB 1.626 64.749 63.200 -0.128 0.000 1.092 308 S HN 0.193 nan 8.310 nan 0.000 0.525 309 E N 0.916 120.873 120.200 -0.406 0.000 2.413 309 E HA 0.117 4.459 4.350 -0.013 0.000 0.203 309 E C 0.439 176.505 176.600 -0.890 0.000 0.957 309 E CA 0.571 56.615 56.400 -0.592 0.000 0.950 309 E CB 0.588 30.079 29.700 -0.348 0.000 0.957 309 E HN 0.788 nan 8.360 nan 0.000 0.497 310 T N -2.007 112.202 114.554 -0.576 0.000 2.900 310 T HA 0.345 4.687 4.350 -0.013 0.000 0.295 310 T C 0.878 175.559 174.700 -0.032 0.000 1.044 310 T CA -0.689 61.164 62.100 -0.411 0.000 0.995 310 T CB 1.995 70.759 68.868 -0.174 0.000 1.072 310 T HN -0.216 nan 8.240 nan 0.000 0.473 311 M N 1.492 121.083 119.600 -0.015 0.000 2.143 311 M HA -0.114 4.358 4.480 -0.013 0.000 0.258 311 M C 1.815 178.145 176.300 0.050 0.000 1.071 311 M CA 1.932 57.200 55.300 -0.054 0.000 1.088 311 M CB -0.879 31.151 32.600 -0.949 0.000 1.360 311 M HN 0.825 nan 8.290 nan 0.000 0.404 312 E N -0.644 119.613 120.200 0.096 0.000 2.107 312 E HA -0.090 4.252 4.350 -0.013 0.000 0.191 312 E C 2.035 178.802 176.600 0.279 0.000 0.982 312 E CA 1.111 57.681 56.400 0.283 0.000 0.809 312 E CB -0.381 29.486 29.700 0.278 0.000 0.756 312 E HN 0.669 nan 8.360 nan 0.000 0.459 313 A N 1.450 124.385 122.820 0.192 0.000 1.929 313 A HA -0.148 4.164 4.320 -0.013 0.000 0.216 313 A C 1.960 179.673 177.584 0.214 0.000 1.176 313 A CA 0.825 52.955 52.037 0.155 0.000 0.628 313 A CB -0.600 18.431 19.000 0.052 0.000 0.816 313 A HN 0.312 nan 8.150 nan 0.000 0.444 314 F N -0.328 119.704 119.950 0.136 0.000 2.102 314 F HA -0.175 4.336 4.527 -0.027 0.000 0.298 314 F C 1.998 177.975 175.800 0.295 0.000 1.105 314 F CA 1.405 59.508 58.000 0.172 0.000 1.239 314 F CB -0.907 38.257 39.000 0.274 0.000 0.991 314 F HN 0.285 nan 8.300 nan 0.000 0.474 315 Y N 0.986 121.200 120.300 -0.144 0.000 2.274 315 Y HA -0.146 4.383 4.550 -0.035 0.000 0.290 315 Y C 2.694 178.698 175.900 0.174 0.000 1.145 315 Y CA 1.747 59.810 58.100 -0.060 0.000 1.203 315 Y CB -0.879 37.730 38.460 0.249 0.000 0.984 315 Y HN 0.334 nan 8.280 nan 0.000 0.533 316 E N 0.182 120.573 120.200 0.319 0.000 2.072 316 E HA -0.184 4.158 4.350 -0.013 0.000 0.190 316 E C 1.907 178.646 176.600 0.231 0.000 0.982 316 E CA 1.022 57.593 56.400 0.285 0.000 0.803 316 E CB 0.014 29.864 29.700 0.250 0.000 0.755 316 E HN 0.364 nan 8.360 nan 0.000 0.453 317 K N 0.347 120.851 120.400 0.174 0.000 2.147 317 K HA -0.130 4.182 4.320 -0.013 0.000 0.205 317 K C 2.080 178.852 176.600 0.287 0.000 1.049 317 K CA 1.212 57.604 56.287 0.175 0.000 0.936 317 K CB 0.031 32.462 32.500 -0.115 0.000 0.722 317 K HN 0.206 nan 8.250 nan 0.000 0.446 318 E N 0.849 121.173 120.200 0.207 0.000 2.107 318 E HA -0.157 4.185 4.350 -0.013 0.000 0.191 318 E C 2.100 178.811 176.600 0.185 0.000 0.982 318 E CA 0.626 57.190 56.400 0.274 0.000 0.809 318 E CB -0.026 29.740 29.700 0.110 0.000 0.756 318 E HN 0.241 nan 8.360 nan 0.000 0.459 319 L N 1.183 122.536 121.223 0.217 0.000 2.017 319 L HA -0.239 4.093 4.340 -0.013 0.000 0.208 319 L C 2.408 179.395 176.870 0.195 0.000 1.073 319 L CA 1.471 56.439 54.840 0.214 0.000 0.745 319 L CB -0.087 42.175 42.059 0.339 0.000 0.894 319 L HN 0.074 nan 8.230 nan 0.000 0.432 320 Q N -1.259 118.685 119.800 0.240 0.000 2.181 320 Q HA -0.249 4.083 4.340 -0.013 0.000 0.205 320 Q C 1.950 178.092 176.000 0.237 0.000 0.980 320 Q CA 2.021 57.958 55.803 0.223 0.000 0.862 320 Q CB -0.161 28.710 28.738 0.222 0.000 0.905 320 Q HN 0.569 nan 8.270 nan 0.000 0.429 321 F N -1.253 118.772 119.950 0.125 0.000 2.147 321 F HA -0.070 4.450 4.527 -0.011 0.000 0.291 321 F C 1.174 177.031 175.800 0.094 0.000 1.093 321 F CA 0.943 58.993 58.000 0.084 0.000 1.263 321 F CB -0.087 38.932 39.000 0.032 0.000 1.036 321 F HN 0.001 nan 8.300 nan 0.000 0.481 322 W N -0.843 120.573 121.300 0.194 0.000 2.576 322 W HA 0.119 4.802 4.660 0.039 0.000 0.270 322 W C 1.946 178.332 176.519 -0.220 0.000 1.255 322 W CA 0.915 58.220 57.345 -0.067 0.000 1.314 322 W CB -0.207 28.951 29.460 -0.503 0.000 1.101 322 W HN -0.210 nan 8.180 nan 0.000 0.595 323 V N -1.058 118.899 119.914 0.071 0.000 3.307 323 V HA 0.496 4.608 4.120 -0.013 0.000 0.244 323 V C 0.989 177.089 176.094 0.010 0.000 1.196 323 V CA 1.123 63.459 62.300 0.060 0.000 1.132 323 V CB -0.027 31.904 31.823 0.180 0.000 0.875 323 V HN 0.141 nan 8.190 nan 0.000 0.468 324 G N -0.025 108.816 108.800 0.068 0.000 2.462 324 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.685 324 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.685 324 G C 0.334 175.288 174.900 0.090 0.000 1.295 324 G CA -0.077 45.061 45.100 0.064 0.000 0.941 324 G HN 0.069 nan 8.290 nan 0.000 0.554 325 S N -0.700 115.044 115.700 0.073 0.000 2.474 325 S HA -0.034 4.428 4.470 -0.013 0.000 0.235 325 S C 2.391 177.031 174.600 0.068 0.000 0.997 325 S CA 1.984 60.230 58.200 0.077 0.000 0.949 325 S CB -0.179 63.056 63.200 0.059 0.000 0.766 325 S HN 0.833 nan 8.310 nan 0.000 0.517 326 T N 0.909 115.489 114.554 0.045 0.000 2.867 326 T HA 0.100 4.442 4.350 -0.013 0.000 0.268 326 T C 1.683 176.435 174.700 0.087 0.000 1.057 326 T CA 1.155 63.282 62.100 0.045 0.000 1.136 326 T CB -0.639 68.237 68.868 0.014 0.000 0.874 326 T HN 0.628 nan 8.240 nan 0.000 0.466 327 G N 1.881 110.752 108.800 0.118 0.000 2.155 327 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.257 327 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.257 327 G C 0.084 175.090 174.900 0.176 0.000 0.983 327 G CA 0.312 45.521 45.100 0.181 0.000 0.676 327 G HN 0.593 nan 8.290 nan 0.000 0.528 328 N N -0.225 118.545 118.700 0.116 0.000 2.558 328 N HA 0.398 5.130 4.740 -0.013 0.000 0.285 328 N C -1.106 174.446 175.510 0.070 0.000 1.112 328 N CA -1.712 51.394 53.050 0.094 0.000 0.857 328 N CB 2.054 40.577 38.487 0.060 0.000 1.376 328 N HN -0.045 nan 8.380 nan 0.000 0.526 329 P HA -0.110 nan 4.420 nan 0.000 0.220 329 P C 0.692 178.025 177.300 0.055 0.000 1.144 329 P CA 0.932 64.119 63.100 0.146 0.000 0.800 329 P CB 0.433 32.338 31.700 0.342 0.000 0.772 330 A N -0.416 122.404 122.820 -0.001 0.000 2.095 330 A HA 0.025 4.337 4.320 -0.013 0.000 0.212 330 A C 1.173 178.731 177.584 -0.043 0.000 1.162 330 A CA 0.644 52.652 52.037 -0.048 0.000 0.753 330 A CB -0.110 18.829 19.000 -0.101 0.000 0.840 330 A HN 0.019 nan 8.150 nan 0.000 0.468 331 E N 1.937 122.121 120.200 -0.026 0.000 2.969 331 E HA 0.200 4.542 4.350 -0.013 0.000 0.213 331 E C -0.764 175.814 176.600 -0.037 0.000 1.107 331 E CA -0.129 56.254 56.400 -0.028 0.000 1.007 331 E CB 0.204 29.898 29.700 -0.011 0.000 1.326 331 E HN 0.476 nan 8.360 nan 0.000 0.432 332 T N -1.404 113.119 114.554 -0.052 0.000 2.907 332 T HA 0.293 4.635 4.350 -0.013 0.000 0.284 332 T C 0.050 174.673 174.700 -0.128 0.000 1.004 332 T CA -0.944 61.103 62.100 -0.089 0.000 1.063 332 T CB 1.958 70.772 68.868 -0.091 0.000 0.992 332 T HN -0.051 nan 8.240 nan 0.000 0.483 333 D N 1.228 121.494 120.400 -0.224 0.000 2.456 333 D HA 0.327 4.959 4.640 -0.013 0.000 0.219 333 D C 1.403 177.431 176.300 -0.454 0.000 1.126 333 D CA -0.600 53.260 54.000 -0.234 0.000 0.890 333 D CB 0.207 40.918 40.800 -0.149 0.000 1.025 333 D HN 0.749 nan 8.370 nan 0.000 0.511 334 G N 2.626 111.120 108.800 -0.510 0.000 2.708 334 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.210 334 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.210 334 G C 1.023 175.721 174.900 -0.337 0.000 1.141 334 G CA 0.354 44.989 45.100 -0.775 0.000 0.788 334 G HN 0.523 nan 8.290 nan 0.000 0.531 335 Q N -0.154 119.525 119.800 -0.201 0.000 2.384 335 Q HA 0.162 4.494 4.340 -0.013 0.000 0.207 335 Q C 1.376 177.338 176.000 -0.063 0.000 0.904 335 Q CA -0.241 55.513 55.803 -0.082 0.000 0.933 335 Q CB 0.508 29.220 28.738 -0.044 0.000 1.077 335 Q HN 0.357 nan 8.270 nan 0.000 0.522 336 S N 0.770 116.397 115.700 -0.121 0.000 2.568 336 S HA 0.006 4.468 4.470 -0.013 0.000 0.282 336 S C 1.046 175.652 174.600 0.010 0.000 1.338 336 S CA -0.471 57.694 58.200 -0.059 0.000 1.045 336 S CB 0.575 63.719 63.200 -0.094 0.000 0.873 336 S HN 0.218 nan 8.310 nan 0.000 0.516 337 N N 2.239 120.997 118.700 0.097 0.000 2.149 337 N HA -0.090 4.642 4.740 -0.013 0.000 0.188 337 N C -0.010 175.705 175.510 0.342 0.000 1.019 337 N CA 1.098 54.272 53.050 0.208 0.000 0.857 337 N CB -0.105 38.493 38.487 0.184 0.000 0.997 337 N HN 0.781 nan 8.380 nan 0.000 0.426 338 W N 1.505 122.805 121.300 0.001 0.000 2.483 338 W HA 0.280 4.928 4.660 -0.019 0.000 0.291 338 W C -2.304 174.062 176.519 -0.254 0.000 0.997 338 W CA -1.780 55.525 57.345 -0.067 0.000 1.591 338 W CB 1.345 30.753 29.460 -0.087 0.000 1.434 338 W HN 0.011 nan 8.180 nan 0.000 0.420 339 P HA 0.009 nan 4.420 nan 0.000 0.223 339 P C 0.657 177.520 177.300 -0.729 0.000 1.151 339 P CA 1.602 64.212 63.100 -0.817 0.000 0.787 339 P CB 0.386 31.196 31.700 -1.485 0.000 0.788 340 G N -1.167 107.104 108.800 -0.881 0.000 2.690 340 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.686 340 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.686 340 G C 0.423 174.984 174.900 -0.564 0.000 1.277 340 G CA -0.364 44.394 45.100 -0.569 0.000 0.799 340 G HN -0.157 nan 8.290 nan 0.000 0.613 341 M N 0.944 120.321 119.600 -0.372 0.000 2.229 341 M HA -0.029 4.443 4.480 -0.013 0.000 0.264 341 M C 2.903 179.036 176.300 -0.278 0.000 1.063 341 M CA 2.299 57.505 55.300 -0.157 0.000 1.114 341 M CB -1.693 30.888 32.600 -0.032 0.000 1.387 341 M HN 1.315 nan 8.290 nan 0.000 0.420 342 A N -1.184 121.302 122.820 -0.558 0.000 2.070 342 A HA -0.206 4.106 4.320 -0.013 0.000 0.220 342 A C 1.955 179.353 177.584 -0.311 0.000 1.159 342 A CA 1.771 53.540 52.037 -0.446 0.000 0.656 342 A CB -1.105 17.768 19.000 -0.210 0.000 0.800 342 A HN 0.560 nan 8.150 nan 0.000 0.453 343 H N -2.043 116.655 119.070 -0.619 0.000 2.421 343 H HA -0.140 4.407 4.556 -0.015 0.000 0.298 343 H C 1.462 176.186 175.328 -1.007 0.000 1.087 343 H CA 2.185 57.678 56.048 -0.926 0.000 1.330 343 H CB -0.022 28.827 29.762 -1.521 0.000 1.388 343 H HN 0.677 nan 8.280 nan 0.000 0.526 344 W N -1.480 119.482 121.300 -0.563 0.000 2.901 344 W HA 0.232 4.881 4.660 -0.017 0.000 0.281 344 W C -0.516 175.484 176.519 -0.864 0.000 1.167 344 W CA -0.178 56.594 57.345 -0.954 0.000 1.506 344 W CB 0.151 28.665 29.460 -1.578 0.000 0.985 344 W HN -0.043 nan 8.180 nan 0.000 0.590 345 F N 1.346 121.271 119.950 -0.043 0.000 2.493 345 F HA 0.420 4.944 4.527 -0.006 0.000 0.329 345 F C -2.103 173.821 175.800 0.207 0.000 1.126 345 F CA -2.665 55.400 58.000 0.108 0.000 0.937 345 F CB 0.895 40.039 39.000 0.240 0.000 1.146 345 F HN -0.462 nan 8.300 nan 0.000 0.442 346 P HA 0.130 nan 4.420 nan 0.000 0.268 346 P C -0.781 176.791 177.300 0.453 0.000 1.205 346 P CA -0.181 63.119 63.100 0.333 0.000 0.771 346 P CB 0.616 32.443 31.700 0.212 0.000 0.858 347 A N 3.775 126.842 122.820 0.413 0.000 2.401 347 A HA 0.354 4.666 4.320 -0.013 0.000 0.259 347 A C 0.260 177.893 177.584 0.082 0.000 1.103 347 A CA -0.148 51.964 52.037 0.126 0.000 0.789 347 A CB 0.004 19.018 19.000 0.022 0.000 1.035 347 A HN 0.336 nan 8.150 nan 0.000 0.491 348 K N 1.128 121.558 120.400 0.048 0.000 2.166 348 K HA 0.672 4.984 4.320 -0.013 0.000 0.245 348 K C -0.383 176.192 176.600 -0.042 0.000 0.967 348 K CA -0.475 55.833 56.287 0.035 0.000 0.863 348 K CB 1.655 34.208 32.500 0.088 0.000 1.107 348 K HN 0.577 nan 8.250 nan 0.000 0.436 349 S N -0.586 115.073 115.700 -0.069 0.000 2.549 349 S HA 0.295 4.757 4.470 -0.013 0.000 0.280 349 S C -0.169 174.380 174.600 -0.084 0.000 1.109 349 S CA -0.468 57.663 58.200 -0.116 0.000 0.905 349 S CB 1.680 64.755 63.200 -0.208 0.000 1.081 349 S HN 0.581 nan 8.310 nan 0.000 0.477 350 T N 2.362 116.871 114.554 -0.074 0.000 3.129 350 T HA 0.392 4.734 4.350 -0.013 0.000 0.267 350 T C 0.502 175.144 174.700 -0.096 0.000 1.018 350 T CA 0.341 62.411 62.100 -0.051 0.000 0.903 350 T CB -0.521 68.346 68.868 -0.002 0.000 1.067 350 T HN 0.760 nan 8.240 nan 0.000 0.549 351 A N 1.600 124.261 122.820 -0.265 0.000 3.051 351 A HA 0.376 4.688 4.320 -0.013 0.000 0.257 351 A C 1.440 178.783 177.584 -0.402 0.000 1.785 351 A CA 0.063 51.728 52.037 -0.621 0.000 1.420 351 A CB -1.044 17.158 19.000 -1.331 0.000 1.063 351 A HN 0.540 nan 8.150 nan 0.000 0.630 352 T N -3.220 111.222 114.554 -0.186 0.000 3.091 352 T HA 0.418 4.760 4.350 -0.013 0.000 0.277 352 T C 0.291 174.951 174.700 -0.067 0.000 0.996 352 T CA 0.336 62.364 62.100 -0.119 0.000 0.897 352 T CB -0.064 68.760 68.868 -0.073 0.000 1.109 352 T HN 0.613 nan 8.240 nan 0.000 0.534 353 S N 0.453 116.126 115.700 -0.044 0.000 2.536 353 S HA 0.643 5.105 4.470 -0.013 0.000 0.271 353 S C -1.182 173.438 174.600 0.032 0.000 1.134 353 S CA -0.528 57.673 58.200 0.000 0.000 0.897 353 S CB 1.830 65.041 63.200 0.019 0.000 1.094 353 S HN 0.183 nan 8.310 nan 0.000 0.473 354 V N 4.951 124.880 119.914 0.025 0.000 2.481 354 V HA 0.535 4.647 4.120 -0.013 0.000 0.286 354 V C -1.955 174.162 176.094 0.039 0.000 1.042 354 V CA -1.439 60.883 62.300 0.038 0.000 0.928 354 V CB 0.993 32.826 31.823 0.017 0.000 0.986 354 V HN 0.854 nan 8.190 nan 0.000 0.462 355 P HA 0.344 nan 4.420 nan 0.000 0.279 355 P C -1.086 176.262 177.300 0.081 0.000 1.239 355 P CA -0.327 62.800 63.100 0.044 0.000 0.789 355 P CB 0.408 32.120 31.700 0.021 0.000 0.933 356 F N 3.587 123.480 119.950 -0.094 0.000 2.411 356 F HA 0.510 5.018 4.527 -0.031 0.000 0.352 356 F C -1.090 174.599 175.800 -0.185 0.000 1.123 356 F CA -0.765 57.146 58.000 -0.148 0.000 1.044 356 F CB 0.974 39.854 39.000 -0.200 0.000 1.135 356 F HN 0.041 nan 8.300 nan 0.000 0.461 357 V N 4.850 124.225 119.914 -0.899 0.000 2.709 357 V HA 0.646 4.758 4.120 -0.013 0.000 0.308 357 V C -0.495 174.959 176.094 -1.066 0.000 1.062 357 V CA -0.647 61.149 62.300 -0.841 0.000 0.901 357 V CB 1.865 33.417 31.823 -0.452 0.000 1.003 357 V HN 0.847 nan 8.190 nan 0.000 0.425 358 T N 1.560 115.481 114.554 -1.056 0.000 2.956 358 T HA 0.561 4.903 4.350 -0.013 0.000 0.312 358 T C -0.524 173.620 174.700 -0.927 0.000 1.151 358 T CA -0.296 61.269 62.100 -0.892 0.000 1.024 358 T CB 1.274 69.601 68.868 -0.902 0.000 1.140 358 T HN 0.807 nan 8.240 nan 0.000 0.473 359 H N 3.011 121.787 119.070 -0.491 0.000 2.674 359 H HA 0.395 4.938 4.556 -0.022 0.000 0.274 359 H C -0.135 175.277 175.328 0.139 0.000 1.121 359 H CA -0.336 55.592 56.048 -0.200 0.000 1.132 359 H CB -0.119 29.484 29.762 -0.265 0.000 1.606 359 H HN 0.648 nan 8.280 nan 0.000 0.558 360 F N 0.009 120.067 119.950 0.181 0.000 3.091 360 F HA -0.289 4.231 4.527 -0.012 0.000 0.288 360 F C 0.423 176.368 175.800 0.242 0.000 0.907 360 F CA 0.103 58.281 58.000 0.297 0.000 1.028 360 F CB -1.686 37.538 39.000 0.373 0.000 1.022 360 F HN 0.336 nan 8.300 nan 0.000 0.665 361 N N 1.341 120.215 118.700 0.289 0.000 2.420 361 N HA 0.100 4.832 4.740 -0.013 0.000 0.262 361 N C 1.236 176.883 175.510 0.229 0.000 1.144 361 N CA 0.897 54.112 53.050 0.275 0.000 0.952 361 N CB 1.143 39.792 38.487 0.270 0.000 1.081 361 N HN 0.337 nan 8.380 nan 0.000 0.480 362 T N 0.618 115.290 114.554 0.196 0.000 3.113 362 T HA 0.207 4.549 4.350 -0.013 0.000 0.256 362 T C 1.221 176.031 174.700 0.182 0.000 1.131 362 T CA 0.616 62.786 62.100 0.117 0.000 1.074 362 T CB 0.001 68.914 68.868 0.074 0.000 0.944 362 T HN 0.634 nan 8.240 nan 0.000 0.516 363 G N 0.838 109.768 108.800 0.216 0.000 2.238 363 G HA2 -0.148 3.804 3.960 -0.013 0.000 0.217 363 G HA3 -0.148 3.804 3.960 -0.013 0.000 0.217 363 G C 0.256 175.056 174.900 -0.166 0.000 0.996 363 G CA 0.197 45.396 45.100 0.166 0.000 0.632 363 G HN 1.464 nan 8.290 nan 0.000 0.503 364 S N -1.145 114.327 115.700 -0.381 0.000 2.671 364 S HA 0.965 5.427 4.470 -0.013 0.000 0.277 364 S C -0.238 173.945 174.600 -0.694 0.000 1.165 364 S CA 0.307 57.932 58.200 -0.957 0.000 0.822 364 S CB 2.223 65.145 63.200 -0.463 0.000 1.150 364 S HN 2.052 nan 8.310 nan 0.000 0.479 365 G N -1.140 107.137 108.800 -0.872 0.000 2.601 365 G HA2 0.666 4.618 3.960 -0.013 0.000 0.291 365 G HA3 0.666 4.618 3.960 -0.013 0.000 0.291 365 G C -0.062 174.463 174.900 -0.626 0.000 1.456 365 G CA -0.224 44.683 45.100 -0.323 0.000 0.804 365 G HN 1.335 nan 8.290 nan 0.000 0.499 366 A N -0.565 121.784 122.820 -0.785 0.000 2.275 366 A HA 0.552 4.864 4.320 -0.013 0.000 0.212 366 A C 0.768 178.310 177.584 -0.071 0.000 1.201 366 A CA 1.297 52.966 52.037 -0.613 0.000 0.843 366 A CB 0.012 18.599 19.000 -0.689 0.000 0.873 366 A HN 0.920 nan 8.150 nan 0.000 0.492 367 Q N -1.543 118.366 119.800 0.182 0.000 2.702 367 Q HA 0.383 4.715 4.340 -0.013 0.000 0.289 367 Q C -2.419 173.854 176.000 0.454 0.000 0.923 367 Q CA -0.555 55.408 55.803 0.265 0.000 0.787 367 Q CB 0.684 29.500 28.738 0.130 0.000 1.476 367 Q HN 0.177 nan 8.270 nan 0.000 0.402 368 F N 1.037 121.058 119.950 0.119 0.000 2.539 368 F HA 0.608 5.124 4.527 -0.018 0.000 0.318 368 F C -0.921 174.855 175.800 -0.039 0.000 1.135 368 F CA -0.149 57.825 58.000 -0.044 0.000 0.915 368 F CB 2.116 40.879 39.000 -0.396 0.000 1.176 368 F HN 0.433 nan 8.300 nan 0.000 0.440 369 S N 3.505 119.169 115.700 -0.060 0.000 2.549 369 S HA 0.905 5.367 4.470 -0.013 0.000 0.297 369 S C -0.795 173.784 174.600 -0.035 0.000 1.115 369 S CA -0.639 57.550 58.200 -0.018 0.000 1.059 369 S CB 1.635 64.785 63.200 -0.084 0.000 1.046 369 S HN 0.804 nan 8.310 nan 0.000 0.506 370 A N 1.586 124.378 122.820 -0.046 0.000 2.359 370 A HA 0.676 4.988 4.320 -0.013 0.000 0.303 370 A C 0.019 177.396 177.584 -0.345 0.000 1.066 370 A CA -0.684 51.270 52.037 -0.138 0.000 0.730 370 A CB 0.137 19.155 19.000 0.030 0.000 1.211 370 A HN 0.918 nan 8.150 nan 0.000 0.439 371 E N 1.285 121.042 120.200 -0.738 0.000 2.403 371 E HA -0.293 4.049 4.350 -0.013 0.000 0.241 371 E C 1.088 177.300 176.600 -0.647 0.000 1.201 371 E CA 1.254 57.041 56.400 -1.022 0.000 0.721 371 E CB -1.479 28.008 29.700 -0.356 0.000 1.245 371 E HN 2.240 nan 8.360 nan 0.000 0.392 372 G N -0.184 108.213 108.800 -0.672 0.000 2.179 372 G HA2 -0.365 3.588 3.960 -0.013 0.000 0.260 372 G HA3 -0.365 3.588 3.960 -0.013 0.000 0.260 372 G C 0.198 175.167 174.900 0.115 0.000 0.977 372 G CA 0.729 45.769 45.100 -0.100 0.000 0.641 372 G HN 0.247 nan 8.290 nan 0.000 0.533 373 K N 1.077 121.477 120.400 0.000 0.000 2.206 373 K HA 0.491 4.803 4.320 -0.013 0.000 0.264 373 K C 0.074 176.701 176.600 0.045 0.000 0.967 373 K CA -0.383 55.931 56.287 0.044 0.000 0.844 373 K CB 1.073 33.585 32.500 0.020 0.000 1.099 373 K HN 0.068 nan 8.250 nan 0.000 0.441 374 T N 1.925 116.520 114.554 0.068 0.000 2.867 374 T HA 0.018 4.360 4.350 -0.013 0.000 0.297 374 T C 1.085 175.839 174.700 0.091 0.000 0.989 374 T CA -0.138 62.013 62.100 0.085 0.000 1.159 374 T CB 0.316 69.231 68.868 0.077 0.000 0.928 374 T HN 0.500 nan 8.240 nan 0.000 0.538 375 V N 0.739 120.731 119.914 0.131 0.000 3.477 375 V HA 0.569 4.681 4.120 -0.013 0.000 0.297 375 V C 0.379 176.536 176.094 0.104 0.000 1.433 375 V CA -0.221 62.165 62.300 0.143 0.000 1.052 375 V CB 0.292 32.264 31.823 0.248 0.000 0.895 375 V HN 0.710 nan 8.190 nan 0.000 0.438 376 S N -0.148 115.611 115.700 0.098 0.000 2.548 376 S HA 0.435 4.897 4.470 -0.013 0.000 0.278 376 S C -0.173 174.490 174.600 0.106 0.000 1.150 376 S CA -0.354 57.888 58.200 0.070 0.000 0.907 376 S CB 2.062 65.265 63.200 0.006 0.000 1.108 376 S HN 0.234 nan 8.310 nan 0.000 0.459 377 E N 1.844 122.093 120.200 0.082 0.000 2.479 377 E HA 0.136 4.478 4.350 -0.013 0.000 0.193 377 E C -0.094 176.563 176.600 0.095 0.000 1.049 377 E CA 0.159 56.607 56.400 0.079 0.000 0.870 377 E CB 0.319 30.045 29.700 0.044 0.000 0.944 377 E HN 0.574 nan 8.360 nan 0.000 0.492 378 Q N 0.781 120.656 119.800 0.125 0.000 2.259 378 Q HA 0.177 4.509 4.340 -0.013 0.000 0.249 378 Q C 0.125 176.262 176.000 0.228 0.000 0.914 378 Q CA -0.052 55.836 55.803 0.141 0.000 0.904 378 Q CB 1.021 29.833 28.738 0.125 0.000 1.213 378 Q HN 0.140 nan 8.270 nan 0.000 0.428 379 E N 2.458 122.754 120.200 0.160 0.000 2.436 379 E HA 0.068 4.410 4.350 -0.013 0.000 0.262 379 E C -0.414 176.367 176.600 0.301 0.000 1.063 379 E CA 0.334 56.826 56.400 0.154 0.000 0.944 379 E CB 0.506 30.280 29.700 0.124 0.000 0.950 379 E HN 0.481 nan 8.360 nan 0.000 0.444 380 W N 1.480 122.871 121.300 0.152 0.000 3.363 380 W HA 0.379 5.021 4.660 -0.031 0.000 0.306 380 W C -1.695 174.936 176.519 0.186 0.000 1.253 380 W CA -1.081 56.353 57.345 0.148 0.000 1.195 380 W CB 0.157 29.716 29.460 0.166 0.000 1.366 380 W HN 0.577 nan 8.180 nan 0.000 0.551 381 N N 1.479 120.244 118.700 0.107 0.000 2.229 381 N HA 0.561 5.293 4.740 -0.013 0.000 0.298 381 N C -1.573 174.133 175.510 0.326 0.000 1.114 381 N CA -0.690 52.335 53.050 -0.042 0.000 0.776 381 N CB 2.069 40.486 38.487 -0.117 0.000 1.501 381 N HN 0.422 nan 8.380 nan 0.000 0.474 382 N N 0.866 119.804 118.700 0.397 0.000 3.151 382 N HA 0.165 4.897 4.740 -0.013 0.000 0.219 382 N C -0.694 175.003 175.510 0.311 0.000 1.434 382 N CA -0.315 52.953 53.050 0.363 0.000 0.767 382 N CB 0.792 39.533 38.487 0.424 0.000 1.564 382 N HN 0.722 nan 8.380 nan 0.000 0.612 383 R N 0.224 120.832 120.500 0.181 0.000 2.341 383 R HA 0.057 4.389 4.340 -0.013 0.000 0.213 383 R C 1.195 177.580 176.300 0.141 0.000 1.082 383 R CA 0.821 57.022 56.100 0.168 0.000 1.017 383 R CB 0.119 30.504 30.300 0.142 0.000 0.860 383 R HN 0.314 nan 8.270 nan 0.000 0.473 384 S N 0.669 116.442 115.700 0.123 0.000 2.469 384 S HA -0.004 4.458 4.470 -0.013 0.000 0.238 384 S C 1.407 176.068 174.600 0.102 0.000 0.998 384 S CA 0.813 59.059 58.200 0.077 0.000 0.957 384 S CB 0.079 63.318 63.200 0.064 0.000 0.764 384 S HN 0.302 nan 8.310 nan 0.000 0.514 385 L N 0.546 121.884 121.223 0.191 0.000 2.640 385 L HA 0.250 4.582 4.340 -0.013 0.000 0.230 385 L C 0.911 177.960 176.870 0.299 0.000 1.123 385 L CA -0.084 54.907 54.840 0.252 0.000 0.900 385 L CB -0.091 42.105 42.059 0.228 0.000 1.146 385 L HN 0.221 nan 8.230 nan 0.000 0.484 386 Q N 1.817 121.767 119.800 0.250 0.000 2.255 386 Q HA 0.000 4.332 4.340 -0.013 0.000 0.280 386 Q C -0.554 175.558 176.000 0.186 0.000 1.068 386 Q CA -0.013 55.924 55.803 0.223 0.000 0.911 386 Q CB 0.723 29.587 28.738 0.211 0.000 1.157 386 Q HN 0.177 nan 8.270 nan 0.000 0.380 387 D N 2.160 122.661 120.400 0.169 0.000 2.377 387 D HA 0.090 4.722 4.640 -0.013 0.000 0.245 387 D C -0.386 175.972 176.300 0.096 0.000 1.196 387 D CA -0.249 53.812 54.000 0.103 0.000 0.962 387 D CB 0.954 41.763 40.800 0.014 0.000 1.127 387 D HN 0.309 nan 8.370 nan 0.000 0.471 388 V N 2.125 122.087 119.914 0.079 0.000 2.450 388 V HA 0.044 4.156 4.120 -0.013 0.000 0.281 388 V C 0.673 176.909 176.094 0.237 0.000 1.019 388 V CA 0.093 62.482 62.300 0.149 0.000 1.062 388 V CB -0.306 31.658 31.823 0.235 0.000 0.979 388 V HN 0.209 nan 8.190 nan 0.000 0.477 389 L N 6.693 128.025 121.223 0.181 0.000 2.400 389 L HA 0.498 4.830 4.340 -0.013 0.000 0.264 389 L C -2.214 174.592 176.870 -0.106 0.000 1.061 389 L CA -2.232 52.727 54.840 0.198 0.000 0.799 389 L CB 0.976 43.135 42.059 0.167 0.000 1.240 389 L HN 0.348 nan 8.230 nan 0.000 0.461 390 P HA -0.035 nan 4.420 nan 0.000 0.260 390 P C 0.494 177.186 177.300 -1.014 0.000 1.172 390 P CA 0.365 62.883 63.100 -0.969 0.000 0.760 390 P CB 0.421 31.840 31.700 -0.469 0.000 0.773 391 T N 1.831 115.677 114.554 -1.180 0.000 2.680 391 T HA -0.163 4.179 4.350 -0.013 0.000 0.268 391 T C 0.360 174.418 174.700 -1.071 0.000 1.033 391 T CA 1.329 62.663 62.100 -1.276 0.000 1.152 391 T CB -0.259 67.649 68.868 -1.600 0.000 0.859 391 T HN 0.428 nan 8.240 nan 0.000 0.452 392 W N 1.619 122.665 121.300 -0.425 0.000 2.529 392 W HA 0.536 5.200 4.660 0.005 0.000 0.321 392 W C -0.184 176.073 176.519 -0.437 0.000 1.047 392 W CA -0.978 56.213 57.345 -0.257 0.000 1.216 392 W CB 0.643 30.021 29.460 -0.137 0.000 1.357 392 W HN -0.134 nan 8.180 nan 0.000 0.489 393 R N 2.939 123.317 120.500 -0.204 0.000 2.576 393 R HA 0.281 4.613 4.340 -0.013 0.000 0.283 393 R C -1.392 174.744 176.300 -0.274 0.000 1.493 393 R CA -0.373 55.177 56.100 -0.917 0.000 1.170 393 R CB 0.767 30.525 30.300 -0.904 0.000 1.189 393 R HN 0.449 nan 8.270 nan 0.000 0.542 394 W N 2.346 123.729 121.300 0.139 0.000 3.033 394 W HA 0.558 5.212 4.660 -0.010 0.000 0.336 394 W C -0.034 176.479 176.519 -0.009 0.000 1.173 394 W CA -0.648 56.730 57.345 0.055 0.000 1.185 394 W CB 1.658 31.115 29.460 -0.005 0.000 1.425 394 W HN 0.174 nan 8.180 nan 0.000 0.536 395 I N 3.210 123.868 120.570 0.148 0.000 2.405 395 I HA 0.257 4.419 4.170 -0.013 0.000 0.280 395 I C -0.475 175.484 176.117 -0.264 0.000 1.027 395 I CA -0.659 60.576 61.300 -0.108 0.000 1.161 395 I CB 0.780 38.617 38.000 -0.271 0.000 1.300 395 I HN 0.418 nan 8.210 nan 0.000 0.463 396 Q N 5.172 124.816 119.800 -0.260 0.000 2.416 396 Q HA 0.618 4.950 4.340 -0.013 0.000 0.279 396 Q C -1.170 174.582 176.000 -0.413 0.000 1.101 396 Q CA -1.044 54.584 55.803 -0.292 0.000 0.830 396 Q CB 2.590 31.338 28.738 0.017 0.000 1.402 396 Q HN 0.430 nan 8.270 nan 0.000 0.445 397 H N -0.131 118.953 119.070 0.023 0.000 2.667 397 H HA 0.565 5.114 4.556 -0.012 0.000 0.353 397 H C 0.232 175.574 175.328 0.024 0.000 1.072 397 H CA 0.024 56.074 56.048 0.004 0.000 1.214 397 H CB 1.664 31.409 29.762 -0.029 0.000 1.600 397 H HN 0.942 nan 8.280 nan 0.000 0.527 398 G N 1.158 110.036 108.800 0.130 0.000 2.846 398 G HA2 0.265 4.217 3.960 -0.013 0.000 0.660 398 G HA3 0.265 4.217 3.960 -0.013 0.000 0.660 398 G C 0.289 175.204 174.900 0.026 0.000 1.464 398 G CA 0.002 45.140 45.100 0.063 0.000 0.891 398 G HN 1.432 nan 8.290 nan 0.000 0.552 399 G N -0.399 108.386 108.800 -0.024 0.000 2.860 399 G HA2 0.303 4.255 3.960 -0.013 0.000 0.553 399 G HA3 0.303 4.255 3.960 -0.013 0.000 0.553 399 G C -0.181 174.677 174.900 -0.071 0.000 1.439 399 G CA 0.953 46.007 45.100 -0.078 0.000 0.879 399 G HN 2.233 nan 8.290 nan 0.000 0.545 400 D N -0.260 120.074 120.400 -0.109 0.000 2.551 400 D HA 0.524 5.156 4.640 -0.013 0.000 0.294 400 D C -0.051 176.157 176.300 -0.155 0.000 1.201 400 D CA -0.478 53.462 54.000 -0.102 0.000 0.941 400 D CB 0.075 40.819 40.800 -0.092 0.000 0.995 400 D HN 0.353 nan 8.370 nan 0.000 0.502 401 L N 1.447 122.582 121.223 -0.147 0.000 2.322 401 L HA 0.593 4.925 4.340 -0.013 0.000 0.269 401 L C 0.074 176.861 176.870 -0.139 0.000 1.012 401 L CA -0.937 53.769 54.840 -0.223 0.000 0.815 401 L CB 1.701 43.579 42.059 -0.301 0.000 1.295 401 L HN 0.301 nan 8.230 nan 0.000 0.438 402 E N 0.994 121.048 120.200 -0.243 0.000 2.256 402 E HA 0.809 5.152 4.350 -0.013 0.000 0.267 402 E C -1.687 174.870 176.600 -0.073 0.000 0.892 402 E CA -0.869 55.433 56.400 -0.163 0.000 0.775 402 E CB 2.114 31.676 29.700 -0.230 0.000 1.207 402 E HN 0.682 nan 8.360 nan 0.000 0.420 403 A N 2.783 125.438 122.820 -0.275 0.000 2.355 403 A HA 0.723 5.035 4.320 -0.013 0.000 0.317 403 A C -0.570 176.420 177.584 -0.991 0.000 1.094 403 A CA -0.331 51.297 52.037 -0.682 0.000 0.764 403 A CB 2.043 20.343 19.000 -1.167 0.000 1.230 403 A HN 0.580 nan 8.150 nan 0.000 0.448 404 T N 0.521 114.637 114.554 -0.731 0.000 2.739 404 T HA 0.608 4.950 4.350 -0.013 0.000 0.303 404 T C -1.539 172.907 174.700 -0.423 0.000 1.389 404 T CA -0.415 61.479 62.100 -0.343 0.000 1.001 404 T CB 0.350 69.232 68.868 0.023 0.000 1.436 404 T HN 0.395 nan 8.240 nan 0.000 0.500 405 F N 2.159 122.089 119.950 -0.034 0.000 2.384 405 F HA 0.611 5.147 4.527 0.015 0.000 0.338 405 F C 1.061 176.515 175.800 -0.577 0.000 1.103 405 F CA -0.146 57.639 58.000 -0.359 0.000 1.157 405 F CB 1.594 40.263 39.000 -0.550 0.000 1.167 405 F HN 0.410 nan 8.300 nan 0.000 0.529 406 S N 2.974 118.464 115.700 -0.351 0.000 2.482 406 S HA 0.377 4.839 4.470 -0.013 0.000 0.303 406 S C -0.359 174.023 174.600 -0.363 0.000 1.091 406 S CA -0.639 57.446 58.200 -0.192 0.000 1.057 406 S CB 0.708 64.001 63.200 0.155 0.000 1.031 406 S HN 0.696 nan 8.310 nan 0.000 0.485 407 W N 2.439 123.850 121.300 0.184 0.000 3.102 407 W HA 0.301 4.939 4.660 -0.036 0.000 0.401 407 W C 0.722 177.262 176.519 0.034 0.000 1.070 407 W CA -0.322 57.094 57.345 0.119 0.000 1.921 407 W CB 0.316 29.861 29.460 0.143 0.000 1.118 407 W HN 0.718 nan 8.180 nan 0.000 0.647 408 E N 0.430 120.716 120.200 0.144 0.000 2.276 408 E HA 0.016 4.358 4.350 -0.013 0.000 0.193 408 E C 0.428 177.002 176.600 -0.044 0.000 0.983 408 E CA 0.996 57.416 56.400 0.033 0.000 0.861 408 E CB 0.579 30.271 29.700 -0.015 0.000 0.817 408 E HN 0.114 nan 8.360 nan 0.000 0.485 409 E N -0.111 120.052 120.200 -0.061 0.000 2.272 409 E HA 0.669 5.011 4.350 -0.013 0.000 0.269 409 E C -1.051 175.680 176.600 0.219 0.000 0.877 409 E CA -0.719 55.673 56.400 -0.014 0.000 0.755 409 E CB 2.416 31.855 29.700 -0.435 0.000 1.192 409 E HN -0.001 nan 8.360 nan 0.000 0.422 410 A N 2.131 125.146 122.820 0.325 0.000 2.574 410 A HA 0.566 4.878 4.320 -0.013 0.000 0.297 410 A C -0.912 176.675 177.584 0.004 0.000 1.062 410 A CA -0.654 51.500 52.037 0.194 0.000 0.686 410 A CB 0.800 19.846 19.000 0.077 0.000 1.285 410 A HN 0.642 nan 8.150 nan 0.000 0.403 411 F N 0.409 120.051 119.950 -0.513 0.000 2.453 411 F HA 0.352 4.868 4.527 -0.018 0.000 0.284 411 F C 0.281 175.871 175.800 -0.350 0.000 1.065 411 F CA 0.722 58.244 58.000 -0.797 0.000 1.411 411 F CB 0.542 38.862 39.000 -1.133 0.000 1.131 411 F HN 0.472 nan 8.300 nan 0.000 0.582 412 E N 0.722 120.785 120.200 -0.229 0.000 2.265 412 E HA 0.475 4.817 4.350 -0.013 0.000 0.262 412 E C 0.132 176.536 176.600 -0.327 0.000 0.889 412 E CA 0.326 56.538 56.400 -0.313 0.000 0.789 412 E CB 1.156 30.602 29.700 -0.423 0.000 1.221 412 E HN 0.480 nan 8.360 nan 0.000 0.414 413 G N 2.380 110.706 108.800 -0.790 0.000 2.516 413 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.220 413 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.220 413 G C 0.437 174.947 174.900 -0.650 0.000 1.165 413 G CA -0.107 44.256 45.100 -1.229 0.000 1.013 413 G HN 0.639 nan 8.290 nan 0.000 0.590 414 G N -0.365 108.491 108.800 0.092 0.000 3.342 414 G HA2 0.680 4.632 3.960 -0.013 0.000 0.252 414 G HA3 0.680 4.632 3.960 -0.013 0.000 0.252 414 G C 0.307 175.418 174.900 0.351 0.000 1.011 414 G CA 1.617 46.952 45.100 0.391 0.000 0.869 414 G HN 2.004 nan 8.290 nan 0.000 0.514 415 S N -0.392 115.443 115.700 0.225 0.000 2.607 415 S HA 0.825 5.287 4.470 -0.013 0.000 0.273 415 S C -0.638 174.063 174.600 0.168 0.000 1.148 415 S CA -0.172 58.067 58.200 0.065 0.000 0.833 415 S CB 2.044 65.163 63.200 -0.134 0.000 1.130 415 S HN 0.760 nan 8.310 nan 0.000 0.470 416 S N 0.362 116.146 115.700 0.141 0.000 2.661 416 S HA 0.756 5.219 4.470 -0.013 0.000 0.285 416 S C -1.183 173.462 174.600 0.075 0.000 1.138 416 S CA -0.946 57.395 58.200 0.236 0.000 0.855 416 S CB 1.128 64.566 63.200 0.397 0.000 1.136 416 S HN 1.197 nan 8.310 nan 0.000 0.484 417 L N 1.843 122.926 121.223 -0.234 0.000 2.278 417 L HA 0.479 4.811 4.340 -0.013 0.000 0.287 417 L C 0.012 176.693 176.870 -0.314 0.000 1.072 417 L CA 0.079 54.617 54.840 -0.505 0.000 0.819 417 L CB 0.704 42.146 42.059 -1.029 0.000 1.176 417 L HN 0.887 nan 8.230 nan 0.000 0.435 418 Q N 4.497 124.110 119.800 -0.311 0.000 2.278 418 Q HA 0.271 4.603 4.340 -0.013 0.000 0.257 418 Q C -1.919 173.988 176.000 -0.155 0.000 0.928 418 Q CA -0.615 55.010 55.803 -0.296 0.000 0.932 418 Q CB 0.960 29.515 28.738 -0.306 0.000 1.221 418 Q HN 0.754 nan 8.270 nan 0.000 0.434 419 W N 5.984 127.115 121.300 -0.281 0.000 2.587 419 W HA 0.340 4.995 4.660 -0.008 0.000 0.324 419 W C -1.681 174.846 176.519 0.014 0.000 1.008 419 W CA -0.457 56.798 57.345 -0.151 0.000 1.265 419 W CB 0.452 29.810 29.460 -0.170 0.000 1.328 419 W HN 0.831 nan 8.180 nan 0.000 0.432 420 H N 3.309 122.260 119.070 -0.198 0.000 3.037 420 H HA 0.880 5.428 4.556 -0.014 0.000 0.355 420 H C 0.079 175.276 175.328 -0.220 0.000 1.263 420 H CA -0.495 55.403 56.048 -0.250 0.000 1.129 420 H CB 1.741 31.370 29.762 -0.222 0.000 1.861 420 H HN 0.762 nan 8.280 nan 0.000 0.546 421 G N 0.214 108.833 108.800 -0.301 0.000 2.292 421 G HA2 0.187 4.139 3.960 -0.013 0.000 0.194 421 G HA3 0.187 4.139 3.960 -0.013 0.000 0.194 421 G C -1.432 173.331 174.900 -0.229 0.000 1.329 421 G CA -0.392 44.526 45.100 -0.303 0.000 1.100 421 G HN 0.744 nan 8.290 nan 0.000 0.470 422 S N -0.066 115.506 115.700 -0.215 0.000 2.442 422 S HA 0.700 5.162 4.470 -0.013 0.000 0.297 422 S C -0.926 173.553 174.600 -0.201 0.000 1.131 422 S CA -0.274 57.812 58.200 -0.190 0.000 1.092 422 S CB 1.441 64.553 63.200 -0.146 0.000 0.998 422 S HN 1.008 nan 8.310 nan 0.000 0.478 423 L N 3.609 124.710 121.223 -0.204 0.000 2.457 423 L HA 0.651 4.983 4.340 -0.013 0.000 0.266 423 L C -0.106 176.665 176.870 -0.164 0.000 0.979 423 L CA -0.321 54.406 54.840 -0.189 0.000 0.857 423 L CB 0.936 42.864 42.059 -0.220 0.000 1.213 423 L HN 0.725 nan 8.230 nan 0.000 0.418 424 A N 3.515 126.253 122.820 -0.138 0.000 2.445 424 A HA 0.288 4.600 4.320 -0.013 0.000 0.242 424 A C 0.311 177.819 177.584 -0.127 0.000 1.075 424 A CA -0.208 51.756 52.037 -0.122 0.000 0.777 424 A CB 0.036 18.978 19.000 -0.098 0.000 1.013 424 A HN 0.775 nan 8.150 nan 0.000 0.493 425 E N 0.696 120.828 120.200 -0.113 0.000 2.608 425 E HA 0.206 4.548 4.350 -0.013 0.000 0.259 425 E C 1.396 177.923 176.600 -0.122 0.000 0.951 425 E CA 1.243 57.578 56.400 -0.108 0.000 0.945 425 E CB -0.071 29.579 29.700 -0.083 0.000 0.916 425 E HN 1.511 nan 8.360 nan 0.000 0.477 426 G N 3.614 112.322 108.800 -0.154 0.000 2.304 426 G HA2 -0.396 3.556 3.960 -0.013 0.000 0.252 426 G HA3 -0.396 3.556 3.960 -0.013 0.000 0.252 426 G C 0.277 174.983 174.900 -0.325 0.000 1.014 426 G CA 0.491 45.473 45.100 -0.198 0.000 0.619 426 G HN 0.679 nan 8.290 nan 0.000 0.525 427 E N 1.348 121.394 120.200 -0.257 0.000 2.373 427 E HA 0.351 4.693 4.350 -0.013 0.000 0.267 427 E C -0.177 176.229 176.600 -0.324 0.000 1.032 427 E CA -0.520 55.744 56.400 -0.227 0.000 0.889 427 E CB 0.211 29.833 29.700 -0.130 0.000 0.984 427 E HN 0.500 nan 8.360 nan 0.000 0.425 428 H N 1.181 120.216 119.070 -0.059 0.000 2.472 428 H HA 0.611 5.159 4.556 -0.014 0.000 0.338 428 H C -0.792 174.496 175.328 -0.067 0.000 1.133 428 H CA -0.619 55.386 56.048 -0.072 0.000 1.216 428 H CB 1.872 31.587 29.762 -0.078 0.000 1.497 428 H HN 0.556 nan 8.280 nan 0.000 0.500 429 A N 2.564 125.419 122.820 0.058 0.000 2.449 429 A HA 0.540 4.852 4.320 -0.013 0.000 0.302 429 A C -1.004 176.675 177.584 0.159 0.000 1.048 429 A CA -0.776 51.313 52.037 0.088 0.000 0.708 429 A CB 1.934 20.935 19.000 0.002 0.000 1.274 429 A HN 0.635 nan 8.150 nan 0.000 0.410 430 Q N 0.174 120.044 119.800 0.116 0.000 2.413 430 Q HA 0.739 5.071 4.340 -0.013 0.000 0.276 430 Q C -1.087 174.817 176.000 -0.159 0.000 1.099 430 Q CA -0.269 55.483 55.803 -0.085 0.000 0.814 430 Q CB 2.952 31.504 28.738 -0.310 0.000 1.379 430 Q HN 0.727 nan 8.270 nan 0.000 0.436 431 I N 0.698 120.996 120.570 -0.453 0.000 2.468 431 I HA 0.335 4.497 4.170 -0.013 0.000 0.285 431 I C -1.118 174.744 176.117 -0.425 0.000 1.039 431 I CA -0.534 60.429 61.300 -0.562 0.000 1.074 431 I CB 1.255 38.596 38.000 -1.099 0.000 1.228 431 I HN 0.615 nan 8.210 nan 0.000 0.436 432 E N 7.249 127.231 120.200 -0.363 0.000 2.152 432 E HA 0.254 4.596 4.350 -0.013 0.000 0.285 432 E C 0.148 176.840 176.600 0.153 0.000 1.043 432 E CA -0.196 56.023 56.400 -0.301 0.000 0.839 432 E CB 1.857 31.272 29.700 -0.475 0.000 1.069 432 E HN 0.678 nan 8.360 nan 0.000 0.399 433 L N 2.395 123.707 121.223 0.148 0.000 2.433 433 L HA 0.188 4.520 4.340 -0.013 0.000 0.200 433 L C -0.092 176.552 176.870 -0.376 0.000 1.059 433 L CA 0.338 55.175 54.840 -0.005 0.000 0.835 433 L CB 0.411 42.456 42.059 -0.024 0.000 1.076 433 L HN 0.515 nan 8.230 nan 0.000 0.481 434 Y N -0.102 120.125 120.300 -0.121 0.000 2.391 434 Y HA 0.410 4.941 4.550 -0.032 0.000 0.341 434 Y C -0.063 175.528 175.900 -0.515 0.000 0.965 434 Y CA -0.950 56.869 58.100 -0.468 0.000 1.067 434 Y CB 1.677 39.962 38.460 -0.293 0.000 1.199 434 Y HN -0.058 nan 8.280 nan 0.000 0.450 435 Q N 2.440 121.787 119.800 -0.756 0.000 2.286 435 Q HA 0.522 4.854 4.340 -0.013 0.000 0.257 435 Q C -0.332 175.539 176.000 -0.214 0.000 0.941 435 Q CA -0.061 55.573 55.803 -0.281 0.000 0.912 435 Q CB 0.887 29.470 28.738 -0.260 0.000 1.192 435 Q HN 0.795 nan 8.270 nan 0.000 0.410 436 T N 0.068 114.533 114.554 -0.147 0.000 2.754 436 T HA 0.597 4.939 4.350 -0.013 0.000 0.296 436 T C -0.988 173.617 174.700 -0.159 0.000 1.205 436 T CA -0.973 60.987 62.100 -0.232 0.000 1.009 436 T CB 1.452 70.133 68.868 -0.311 0.000 1.368 436 T HN 0.594 nan 8.240 nan 0.000 0.509 437 E N 0.763 120.859 120.200 -0.174 0.000 3.011 437 E HA 0.390 4.732 4.350 -0.013 0.000 0.315 437 E C -1.626 174.908 176.600 -0.110 0.000 1.176 437 E CA -0.364 55.968 56.400 -0.113 0.000 0.819 437 E CB 0.389 30.040 29.700 -0.081 0.000 1.508 437 E HN 0.603 nan 8.360 nan 0.000 0.381 438 L N 3.880 125.036 121.223 -0.112 0.000 2.318 438 L HA 0.502 4.834 4.340 -0.013 0.000 0.277 438 L C -2.361 174.469 176.870 -0.066 0.000 1.008 438 L CA -2.222 52.563 54.840 -0.092 0.000 0.846 438 L CB 1.349 43.342 42.059 -0.110 0.000 1.220 438 L HN 0.215 nan 8.230 nan 0.000 0.423 439 P HA 0.143 nan 4.420 nan 0.000 0.271 439 P C -0.357 176.928 177.300 -0.024 0.000 1.233 439 P CA 0.202 63.286 63.100 -0.027 0.000 0.764 439 P CB 0.363 32.054 31.700 -0.015 0.000 0.825 440 I N 2.611 123.169 120.570 -0.021 0.000 2.441 440 I HA 0.245 4.407 4.170 -0.013 0.000 0.287 440 I C 0.935 177.058 176.117 0.010 0.000 1.049 440 I CA 0.185 61.477 61.300 -0.012 0.000 1.381 440 I CB 0.721 38.717 38.000 -0.006 0.000 1.409 440 I HN 0.372 nan 8.210 nan 0.000 0.523 441 S N 3.613 119.318 115.700 0.010 0.000 2.667 441 S HA 0.484 4.946 4.470 -0.013 0.000 0.292 441 S C -0.722 173.889 174.600 0.018 0.000 1.126 441 S CA -1.119 57.090 58.200 0.015 0.000 0.881 441 S CB 1.514 64.721 63.200 0.011 0.000 1.132 441 S HN 0.565 nan 8.310 nan 0.000 0.492 442 E N 0.019 120.229 120.200 0.017 0.000 2.442 442 E HA 0.397 4.739 4.350 -0.013 0.000 0.262 442 E C 1.246 177.857 176.600 0.017 0.000 1.004 442 E CA 1.287 57.697 56.400 0.018 0.000 0.928 442 E CB 0.067 29.775 29.700 0.013 0.000 0.937 442 E HN 1.195 nan 8.360 nan 0.000 0.446 443 G N 2.682 111.495 108.800 0.021 0.000 2.195 443 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.246 443 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.246 443 G C 0.378 175.292 174.900 0.022 0.000 0.984 443 G CA 0.192 45.305 45.100 0.021 0.000 0.633 443 G HN 0.527 nan 8.290 nan 0.000 0.525 444 T N 2.007 116.573 114.554 0.019 0.000 2.749 444 T HA 0.595 4.937 4.350 -0.013 0.000 0.295 444 T C 0.187 174.897 174.700 0.016 0.000 0.936 444 T CA 0.583 62.690 62.100 0.013 0.000 1.060 444 T CB 1.448 70.315 68.868 -0.001 0.000 0.904 444 T HN 0.291 nan 8.240 nan 0.000 0.500 445 S N 2.688 118.403 115.700 0.026 0.000 2.568 445 S HA 0.575 5.037 4.470 -0.013 0.000 0.302 445 S C -0.528 174.106 174.600 0.057 0.000 1.082 445 S CA -0.799 57.430 58.200 0.047 0.000 1.009 445 S CB 1.211 64.453 63.200 0.070 0.000 1.069 445 S HN 0.530 nan 8.310 nan 0.000 0.500 446 L N 3.032 124.316 121.223 0.101 0.000 2.257 446 L HA 0.451 4.783 4.340 -0.013 0.000 0.290 446 L C 0.192 177.293 176.870 0.385 0.000 1.044 446 L CA -0.228 54.731 54.840 0.197 0.000 0.810 446 L CB 1.046 43.208 42.059 0.172 0.000 1.193 446 L HN 0.794 nan 8.230 nan 0.000 0.425 447 T N -0.278 114.484 114.554 0.346 0.000 2.912 447 T HA 0.743 5.085 4.350 -0.013 0.000 0.288 447 T C -0.927 174.122 174.700 0.582 0.000 1.030 447 T CA -0.689 61.620 62.100 0.348 0.000 1.020 447 T CB 1.733 70.684 68.868 0.137 0.000 1.056 447 T HN 0.624 nan 8.240 nan 0.000 0.480 448 W N -0.482 120.972 121.300 0.255 0.000 3.146 448 W HA 0.671 5.321 4.660 -0.016 0.000 0.319 448 W C -1.941 174.757 176.519 0.300 0.000 1.258 448 W CA -1.094 56.439 57.345 0.312 0.000 1.189 448 W CB 0.781 30.553 29.460 0.521 0.000 1.412 448 W HN 0.719 nan 8.180 nan 0.000 0.567 449 T N 3.388 118.171 114.554 0.381 0.000 2.937 449 T HA 0.639 4.981 4.350 -0.013 0.000 0.297 449 T C -1.329 173.667 174.700 0.494 0.000 0.991 449 T CA -0.491 61.691 62.100 0.136 0.000 0.990 449 T CB 0.845 69.444 68.868 -0.447 0.000 0.991 449 T HN 0.671 nan 8.240 nan 0.000 0.440 450 F N -0.060 120.106 119.950 0.360 0.000 2.662 450 F HA 0.823 5.340 4.527 -0.016 0.000 0.312 450 F C -1.232 174.618 175.800 0.083 0.000 1.113 450 F CA -1.385 56.847 58.000 0.386 0.000 0.951 450 F CB 1.478 40.639 39.000 0.267 0.000 1.344 450 F HN 0.193 nan 8.300 nan 0.000 0.462 451 K N 0.900 121.172 120.400 -0.214 0.000 2.203 451 K HA 0.632 4.944 4.320 -0.013 0.000 0.251 451 K C -1.264 175.389 176.600 0.088 0.000 0.944 451 K CA -1.093 54.942 56.287 -0.421 0.000 0.829 451 K CB 2.012 34.069 32.500 -0.738 0.000 1.125 451 K HN 0.736 nan 8.250 nan 0.000 0.430 452 S N 1.802 117.502 115.700 0.001 0.000 2.756 452 S HA 0.134 4.596 4.470 -0.013 0.000 0.303 452 S C 0.309 174.786 174.600 -0.206 0.000 1.135 452 S CA -0.629 57.541 58.200 -0.051 0.000 1.066 452 S CB 0.855 64.141 63.200 0.142 0.000 1.008 452 S HN 0.524 nan 8.310 nan 0.000 0.482 453 E N 2.721 122.725 120.200 -0.326 0.000 2.338 453 E HA -0.044 4.298 4.350 -0.013 0.000 0.197 453 E C 0.410 176.657 176.600 -0.587 0.000 1.007 453 E CA 1.001 57.132 56.400 -0.448 0.000 0.849 453 E CB -0.062 29.311 29.700 -0.545 0.000 0.774 453 E HN 0.715 nan 8.360 nan 0.000 0.506 454 H N -0.398 118.552 119.070 -0.200 0.000 2.785 454 H HA 0.135 4.683 4.556 -0.013 0.000 0.268 454 H C -0.173 175.082 175.328 -0.122 0.000 1.153 454 H CA -0.075 55.876 56.048 -0.162 0.000 1.111 454 H CB 0.941 30.586 29.762 -0.194 0.000 1.633 454 H HN -0.007 nan 8.280 nan 0.000 0.576 455 D N -0.052 120.332 120.400 -0.027 0.000 2.653 455 D HA -0.177 4.455 4.640 -0.013 0.000 0.184 455 D C 0.030 176.390 176.300 0.100 0.000 0.993 455 D CA 0.829 54.851 54.000 0.036 0.000 1.027 455 D CB -1.422 39.398 40.800 0.033 0.000 1.089 455 D HN 0.414 nan 8.370 nan 0.000 0.447 456 N N 1.884 120.618 118.700 0.056 0.000 2.292 456 N HA 0.167 4.899 4.740 -0.013 0.000 0.242 456 N C -0.020 175.709 175.510 0.366 0.000 1.243 456 N CA 0.566 53.711 53.050 0.159 0.000 0.851 456 N CB 0.402 38.978 38.487 0.149 0.000 1.093 456 N HN 0.219 nan 8.380 nan 0.000 0.450 457 D N -0.096 120.522 120.400 0.364 0.000 2.312 457 D HA 0.362 4.994 4.640 -0.013 0.000 0.248 457 D C -1.154 175.295 176.300 0.248 0.000 1.086 457 D CA -0.526 53.744 54.000 0.451 0.000 0.948 457 D CB 0.662 41.695 40.800 0.388 0.000 1.162 457 D HN 0.278 nan 8.370 nan 0.000 0.446 458 L N 3.431 124.598 121.223 -0.094 0.000 2.294 458 L HA 0.416 4.749 4.340 -0.013 0.000 0.283 458 L C -0.941 175.906 176.870 -0.038 0.000 1.015 458 L CA -0.578 53.971 54.840 -0.486 0.000 0.831 458 L CB 0.686 41.910 42.059 -1.392 0.000 1.217 458 L HN 0.284 nan 8.230 nan 0.000 0.420 459 N N 3.232 121.914 118.700 -0.030 0.000 2.513 459 N HA 0.287 5.019 4.740 -0.013 0.000 0.274 459 N C -0.630 174.823 175.510 -0.094 0.000 1.189 459 N CA -0.370 52.699 53.050 0.032 0.000 0.975 459 N CB 2.217 40.732 38.487 0.047 0.000 1.157 459 N HN 0.405 nan 8.380 nan 0.000 0.465 460 V N -0.097 119.556 119.914 -0.434 0.000 2.743 460 V HA 0.745 4.857 4.120 -0.013 0.000 0.301 460 V C 0.313 176.272 176.094 -0.225 0.000 1.057 460 V CA -0.328 61.566 62.300 -0.678 0.000 1.006 460 V CB 1.391 32.345 31.823 -1.449 0.000 1.024 460 V HN 0.733 nan 8.190 nan 0.000 0.473 461 G N 4.846 113.483 108.800 -0.272 0.000 2.590 461 G HA2 0.707 4.659 3.960 -0.013 0.000 0.310 461 G HA3 0.707 4.659 3.960 -0.013 0.000 0.310 461 G C -1.346 173.478 174.900 -0.127 0.000 1.347 461 G CA -0.534 44.316 45.100 -0.416 0.000 0.963 461 G HN 0.899 nan 8.290 nan 0.000 0.494 462 F N 0.424 120.220 119.950 -0.256 0.000 2.556 462 F HA 0.795 5.313 4.527 -0.015 0.000 0.314 462 F C -0.445 175.095 175.800 -0.432 0.000 1.106 462 F CA -1.624 56.230 58.000 -0.242 0.000 0.911 462 F CB 1.978 40.800 39.000 -0.296 0.000 1.190 462 F HN 0.506 nan 8.300 nan 0.000 0.448 463 R N 4.310 124.494 120.500 -0.527 0.000 2.393 463 R HA 0.716 5.048 4.340 -0.013 0.000 0.310 463 R C -1.625 174.480 176.300 -0.324 0.000 0.968 463 R CA -0.627 55.044 56.100 -0.715 0.000 0.867 463 R CB 1.273 30.826 30.300 -1.246 0.000 1.124 463 R HN 0.974 nan 8.270 nan 0.000 0.450 464 L N 2.724 123.799 121.223 -0.246 0.000 2.334 464 L HA 0.289 4.621 4.340 -0.013 0.000 0.275 464 L C 0.666 177.466 176.870 -0.116 0.000 1.036 464 L CA -0.903 53.861 54.840 -0.126 0.000 0.807 464 L CB 1.357 43.379 42.059 -0.062 0.000 1.231 464 L HN 0.688 nan 8.230 nan 0.000 0.438 470 F N 1.421 121.226 119.950 -0.243 0.000 2.389 470 F HA 0.391 4.909 4.527 -0.016 0.000 0.337 470 F C 1.325 176.722 175.800 -0.672 0.000 1.112 470 F CA -0.392 57.296 58.000 -0.520 0.000 1.192 470 F CB 0.833 39.393 39.000 -0.734 0.000 1.185 470 F HN -0.127 nan 8.300 nan 0.000 0.552 471 R N 3.320 123.370 120.500 -0.751 0.000 2.202 471 R HA 0.203 4.535 4.340 -0.013 0.000 0.334 471 R C -1.583 174.211 176.300 -0.844 0.000 1.036 471 R CA -0.485 55.152 56.100 -0.771 0.000 0.878 471 R CB 0.023 29.631 30.300 -1.153 0.000 1.067 471 R HN 0.537 nan 8.270 nan 0.000 0.457 472 Y N 1.791 121.943 120.300 -0.247 0.000 2.335 472 Y HA 0.354 4.895 4.550 -0.015 0.000 0.339 472 Y C 0.784 176.615 175.900 -0.114 0.000 0.987 472 Y CA -0.727 57.269 58.100 -0.174 0.000 1.140 472 Y CB 1.617 40.004 38.460 -0.121 0.000 1.173 472 Y HN 0.354 nan 8.280 nan 0.000 0.486 473 V N 0.760 120.711 119.914 0.060 0.000 3.078 473 V HA 0.715 4.827 4.120 -0.013 0.000 0.311 473 V C -0.826 175.317 176.094 0.083 0.000 1.138 473 V CA -1.255 61.097 62.300 0.087 0.000 1.007 473 V CB 2.104 34.018 31.823 0.153 0.000 1.045 473 V HN 0.772 nan 8.190 nan 0.000 0.432 474 E N 2.190 122.410 120.200 0.033 0.000 2.283 474 E HA 0.678 5.020 4.350 -0.013 0.000 0.271 474 E C 0.438 176.948 176.600 -0.151 0.000 1.031 474 E CA -0.363 55.970 56.400 -0.112 0.000 0.868 474 E CB 1.505 31.077 29.700 -0.213 0.000 1.094 474 E HN 1.221 nan 8.360 nan 0.000 0.401 475 G N 0.720 109.194 108.800 -0.543 0.000 2.732 475 G HA2 -0.086 3.866 3.960 -0.013 0.000 0.244 475 G HA3 -0.086 3.866 3.960 -0.013 0.000 0.244 475 G C 0.202 175.062 174.900 -0.067 0.000 1.226 475 G CA -0.044 44.891 45.100 -0.275 0.000 0.860 475 G HN 0.848 nan 8.290 nan 0.000 0.583 476 E N -1.071 119.300 120.200 0.286 0.000 2.175 476 E HA 0.075 4.417 4.350 -0.013 0.000 0.195 476 E C 0.606 177.438 176.600 0.386 0.000 0.934 476 E CA 0.140 56.709 56.400 0.282 0.000 0.870 476 E CB 0.293 30.112 29.700 0.198 0.000 0.838 476 E HN 0.368 nan 8.360 nan 0.000 0.474 477 Q N 0.905 120.923 119.800 0.364 0.000 2.333 477 Q HA 0.281 4.613 4.340 -0.013 0.000 0.268 477 Q C -1.324 174.678 176.000 0.003 0.000 1.007 477 Q CA -0.471 55.440 55.803 0.180 0.000 0.810 477 Q CB 1.507 30.298 28.738 0.088 0.000 1.264 477 Q HN -0.023 nan 8.270 nan 0.000 0.452 478 R N 2.485 122.820 120.500 -0.275 0.000 2.540 478 R HA 0.525 4.857 4.340 -0.013 0.000 0.287 478 R C -1.030 175.015 176.300 -0.426 0.000 0.980 478 R CA -0.247 55.400 56.100 -0.754 0.000 0.966 478 R CB 1.203 30.872 30.300 -1.052 0.000 1.106 478 R HN 0.781 nan 8.270 nan 0.000 0.480 479 E N 1.721 121.657 120.200 -0.441 0.000 2.321 479 E HA 0.248 4.590 4.350 -0.013 0.000 0.278 479 E C -1.618 174.832 176.600 -0.250 0.000 0.902 479 E CA -0.574 55.668 56.400 -0.262 0.000 0.758 479 E CB 2.120 31.719 29.700 -0.167 0.000 1.213 479 E HN 0.561 nan 8.360 nan 0.000 0.426 480 S N 3.740 119.339 115.700 -0.168 0.000 2.462 480 S HA 0.541 5.003 4.470 -0.013 0.000 0.294 480 S C -0.298 174.281 174.600 -0.035 0.000 1.144 480 S CA -0.483 57.643 58.200 -0.124 0.000 1.088 480 S CB 0.423 63.556 63.200 -0.112 0.000 1.009 480 S HN 0.368 nan 8.310 nan 0.000 0.484 481 I N 3.194 123.786 120.570 0.037 0.000 2.503 481 I HA 0.298 4.460 4.170 -0.013 0.000 0.282 481 I C -0.417 175.848 176.117 0.248 0.000 1.059 481 I CA -0.685 60.700 61.300 0.142 0.000 1.081 481 I CB 1.234 39.371 38.000 0.229 0.000 1.210 481 I HN 0.511 nan 8.210 nan 0.000 0.450 482 N N 4.954 123.753 118.700 0.166 0.000 2.716 482 N HA -0.224 4.508 4.740 -0.013 0.000 0.250 482 N C 1.004 176.662 175.510 0.247 0.000 1.033 482 N CA 1.488 54.652 53.050 0.190 0.000 0.727 482 N CB -0.693 37.919 38.487 0.208 0.000 0.950 482 N HN 1.204 nan 8.380 nan 0.000 0.541 483 G N -2.982 105.886 108.800 0.113 0.000 2.194 483 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.236 483 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.236 483 G C -0.182 174.616 174.900 -0.170 0.000 0.987 483 G CA 0.200 45.276 45.100 -0.040 0.000 0.635 483 G HN 0.315 nan 8.290 nan 0.000 0.520 484 W N 1.035 122.270 121.300 -0.109 0.000 2.449 484 W HA 0.671 5.325 4.660 -0.011 0.000 0.331 484 W C 0.339 176.629 176.519 -0.382 0.000 1.119 484 W CA -0.259 56.942 57.345 -0.240 0.000 1.240 484 W CB 1.354 30.676 29.460 -0.230 0.000 1.251 484 W HN 0.016 nan 8.180 nan 0.000 0.576 485 T N 2.832 117.141 114.554 -0.410 0.000 2.749 485 T HA 0.239 4.581 4.350 -0.013 0.000 0.287 485 T C -0.704 173.688 174.700 -0.512 0.000 0.970 485 T CA -0.622 61.122 62.100 -0.593 0.000 0.980 485 T CB 0.927 69.234 68.868 -0.934 0.000 0.924 485 T HN 0.334 nan 8.240 nan 0.000 0.456 486 Q N 3.055 122.582 119.800 -0.454 0.000 2.348 486 Q HA 0.332 4.664 4.340 -0.013 0.000 0.265 486 Q C -1.374 174.325 176.000 -0.501 0.000 0.998 486 Q CA -0.753 54.822 55.803 -0.381 0.000 0.831 486 Q CB 0.937 29.519 28.738 -0.260 0.000 1.251 486 Q HN 0.663 nan 8.270 nan 0.000 0.456 487 W N 2.168 123.133 121.300 -0.557 0.000 2.381 487 W HA 0.386 5.036 4.660 -0.016 0.000 0.329 487 W C -0.124 176.060 176.519 -0.558 0.000 1.157 487 W CA -0.402 56.522 57.345 -0.701 0.000 1.240 487 W CB 1.932 30.534 29.460 -1.430 0.000 1.199 487 W HN 0.384 nan 8.180 nan 0.000 0.579 488 T N 4.015 118.591 114.554 0.037 0.000 2.812 488 T HA 0.439 4.781 4.350 -0.013 0.000 0.282 488 T C -1.508 173.310 174.700 0.197 0.000 0.990 488 T CA -0.619 61.538 62.100 0.095 0.000 0.960 488 T CB 0.930 69.843 68.868 0.075 0.000 0.948 488 T HN 0.227 nan 8.240 nan 0.000 0.438 489 L N 6.309 127.694 121.223 0.270 0.000 2.353 489 L HA 0.542 4.874 4.340 -0.013 0.000 0.270 489 L C -2.798 174.179 176.870 0.178 0.000 1.003 489 L CA -2.047 52.960 54.840 0.278 0.000 0.862 489 L CB 1.152 43.468 42.059 0.427 0.000 1.221 489 L HN 0.281 nan 8.230 nan 0.000 0.430 490 P HA 0.156 nan 4.420 nan 0.000 0.268 490 P C -0.041 177.321 177.300 0.104 0.000 1.205 490 P CA 0.220 63.381 63.100 0.101 0.000 0.771 490 P CB 0.657 32.411 31.700 0.091 0.000 0.858 491 L N 1.650 122.919 121.223 0.075 0.000 3.014 491 L HA 0.149 4.481 4.340 -0.013 0.000 0.263 491 L C 0.771 177.730 176.870 0.148 0.000 1.207 491 L CA 0.144 55.053 54.840 0.116 0.000 1.017 491 L CB -0.065 41.962 42.059 -0.053 0.000 1.360 491 L HN 0.217 nan 8.230 nan 0.000 0.560 492 D N 1.529 121.977 120.400 0.080 0.000 2.149 492 D HA -0.209 4.423 4.640 -0.013 0.000 0.198 492 D C 2.252 178.553 176.300 0.002 0.000 0.990 492 D CA 1.381 55.406 54.000 0.040 0.000 0.839 492 D CB 0.094 40.908 40.800 0.023 0.000 0.948 492 D HN 0.336 nan 8.370 nan 0.000 0.460 493 A N -0.658 122.129 122.820 -0.054 0.000 2.186 493 A HA -0.096 4.216 4.320 -0.013 0.000 0.219 493 A C 1.155 178.483 177.584 -0.426 0.000 1.159 493 A CA 0.841 52.722 52.037 -0.259 0.000 0.680 493 A CB -0.601 18.166 19.000 -0.389 0.000 0.787 493 A HN 0.269 nan 8.150 nan 0.000 0.467 494 F N -0.942 119.002 119.950 -0.009 0.000 2.688 494 F HA 0.450 4.970 4.527 -0.011 0.000 0.310 494 F C 1.298 177.086 175.800 -0.021 0.000 1.098 494 F CA -0.258 57.736 58.000 -0.010 0.000 1.228 494 F CB 0.113 39.097 39.000 -0.026 0.000 1.042 494 F HN 0.159 nan 8.300 nan 0.000 0.557 495 A N 0.508 123.389 122.820 0.103 0.000 2.587 495 A HA 0.352 4.664 4.320 -0.013 0.000 0.235 495 A C 1.582 179.197 177.584 0.051 0.000 1.044 495 A CA 1.196 53.269 52.037 0.059 0.000 0.754 495 A CB -0.685 18.332 19.000 0.029 0.000 0.968 495 A HN 1.049 nan 8.150 nan 0.000 0.509 496 G N 0.812 109.637 108.800 0.040 0.000 2.234 496 G HA2 -0.191 3.761 3.960 -0.013 0.000 0.235 496 G HA3 -0.191 3.761 3.960 -0.013 0.000 0.235 496 G C 0.306 175.229 174.900 0.039 0.000 0.997 496 G CA 0.410 45.529 45.100 0.032 0.000 0.623 496 G HN 0.891 nan 8.290 nan 0.000 0.514 497 Q N 0.310 120.149 119.800 0.065 0.000 2.199 497 Q HA 0.627 4.959 4.340 -0.013 0.000 0.232 497 Q C -0.570 175.441 176.000 0.017 0.000 0.969 497 Q CA 0.200 56.041 55.803 0.063 0.000 0.925 497 Q CB 1.301 30.122 28.738 0.139 0.000 1.198 497 Q HN 0.203 nan 8.270 nan 0.000 0.494 498 T N 1.132 115.682 114.554 -0.006 0.000 2.840 498 T HA 0.473 4.815 4.350 -0.013 0.000 0.287 498 T C 0.105 174.766 174.700 -0.065 0.000 0.991 498 T CA -0.493 61.585 62.100 -0.037 0.000 0.964 498 T CB 0.556 69.403 68.868 -0.034 0.000 0.954 498 T HN 0.311 nan 8.240 nan 0.000 0.438 499 I N 3.376 123.892 120.570 -0.091 0.000 2.471 499 I HA 0.169 4.331 4.170 -0.013 0.000 0.286 499 I C 1.610 177.661 176.117 -0.111 0.000 1.079 499 I CA 0.016 61.252 61.300 -0.107 0.000 1.398 499 I CB 1.136 39.060 38.000 -0.127 0.000 1.403 499 I HN 0.772 nan 8.210 nan 0.000 0.530 500 T N 0.812 115.293 114.554 -0.122 0.000 3.040 500 T HA 0.423 4.765 4.350 -0.013 0.000 0.266 500 T C 0.352 175.008 174.700 -0.074 0.000 1.005 500 T CA -0.241 61.798 62.100 -0.102 0.000 0.906 500 T CB 0.372 69.184 68.868 -0.092 0.000 1.082 500 T HN 0.777 nan 8.240 nan 0.000 0.531 501 G N 0.750 109.496 108.800 -0.090 0.000 2.733 501 G HA2 0.570 4.522 3.960 -0.013 0.000 0.297 501 G HA3 0.570 4.522 3.960 -0.013 0.000 0.297 501 G C -1.941 173.102 174.900 0.238 0.000 1.452 501 G CA -0.878 44.278 45.100 0.092 0.000 0.940 501 G HN 0.313 nan 8.290 nan 0.000 0.547 502 L N 0.671 122.118 121.223 0.372 0.000 2.354 502 L HA 0.930 5.262 4.340 -0.013 0.000 0.269 502 L C 0.318 177.250 176.870 0.103 0.000 1.005 502 L CA -0.892 54.070 54.840 0.204 0.000 0.819 502 L CB 2.137 44.229 42.059 0.054 0.000 1.311 502 L HN 0.921 nan 8.230 nan 0.000 0.423 503 A N 1.570 124.247 122.820 -0.239 0.000 2.581 503 A HA 0.887 5.199 4.320 -0.013 0.000 0.290 503 A C -1.952 175.231 177.584 -0.668 0.000 1.119 503 A CA -0.391 51.373 52.037 -0.456 0.000 0.670 503 A CB 1.551 20.162 19.000 -0.649 0.000 1.280 503 A HN 0.406 nan 8.150 nan 0.000 0.425 504 F N -0.896 118.921 119.950 -0.222 0.000 2.603 504 F HA 0.853 5.369 4.527 -0.018 0.000 0.317 504 F C 0.474 176.123 175.800 -0.251 0.000 1.066 504 F CA -0.089 57.742 58.000 -0.281 0.000 0.941 504 F CB 2.519 41.251 39.000 -0.448 0.000 1.291 504 F HN 1.001 nan 8.300 nan 0.000 0.472 505 A N 0.842 123.685 122.820 0.039 0.000 2.549 505 A HA 0.968 5.281 4.320 -0.013 0.000 0.297 505 A C -1.745 175.833 177.584 -0.010 0.000 1.061 505 A CA -0.393 51.592 52.037 -0.088 0.000 0.690 505 A CB 1.533 20.172 19.000 -0.601 0.000 1.287 505 A HN 1.281 nan 8.150 nan 0.000 0.402 506 A N 0.657 123.488 122.820 0.019 0.000 2.515 506 A HA 0.825 5.137 4.320 -0.013 0.000 0.296 506 A C -0.845 176.747 177.584 0.013 0.000 1.094 506 A CA -0.397 51.630 52.037 -0.016 0.000 0.718 506 A CB 1.421 20.365 19.000 -0.093 0.000 1.307 506 A HN 0.905 nan 8.150 nan 0.000 0.408 507 E N 0.726 120.941 120.200 0.025 0.000 2.187 507 E HA 0.529 4.871 4.350 -0.013 0.000 0.268 507 E C 0.314 176.864 176.600 -0.085 0.000 0.896 507 E CA -0.556 55.792 56.400 -0.087 0.000 0.766 507 E CB 1.508 31.160 29.700 -0.079 0.000 1.142 507 E HN 0.959 nan 8.360 nan 0.000 0.408 508 G N 3.084 111.793 108.800 -0.151 0.000 2.491 508 G HA2 0.169 4.121 3.960 -0.013 0.000 0.242 508 G HA3 0.169 4.121 3.960 -0.013 0.000 0.242 508 G C -0.214 174.620 174.900 -0.110 0.000 1.266 508 G CA -0.345 44.675 45.100 -0.133 0.000 0.844 508 G HN 0.697 nan 8.290 nan 0.000 0.571 509 N N -1.132 117.511 118.700 -0.096 0.000 2.989 509 N HA 0.178 4.910 4.740 -0.013 0.000 0.338 509 N C 0.999 176.457 175.510 -0.087 0.000 1.369 509 N CA -0.554 52.452 53.050 -0.073 0.000 0.794 509 N CB 0.794 39.256 38.487 -0.041 0.000 1.359 509 N HN 0.497 nan 8.380 nan 0.000 0.609 510 E N -0.778 119.382 120.200 -0.067 0.000 2.171 510 E HA -0.219 4.123 4.350 -0.013 0.000 0.197 510 E C 0.790 177.335 176.600 -0.091 0.000 0.997 510 E CA 1.704 58.063 56.400 -0.068 0.000 0.810 510 E CB -0.309 29.363 29.700 -0.048 0.000 0.738 510 E HN 0.632 nan 8.360 nan 0.000 0.467 511 T N -0.612 113.876 114.554 -0.110 0.000 2.737 511 T HA -0.159 4.183 4.350 -0.013 0.000 0.269 511 T C 1.416 175.989 174.700 -0.212 0.000 1.040 511 T CA 1.705 63.703 62.100 -0.170 0.000 1.142 511 T CB -0.607 68.129 68.868 -0.220 0.000 0.861 511 T HN 0.609 nan 8.240 nan 0.000 0.456 512 G N -0.057 108.626 108.800 -0.195 0.000 2.184 512 G HA2 -0.209 3.744 3.960 -0.013 0.000 0.264 512 G HA3 -0.209 3.744 3.960 -0.013 0.000 0.264 512 G C -0.132 174.618 174.900 -0.250 0.000 0.975 512 G CA 0.132 45.117 45.100 -0.191 0.000 0.642 512 G HN 0.446 nan 8.290 nan 0.000 0.536 513 L N 0.410 121.409 121.223 -0.374 0.000 2.342 513 L HA 0.937 5.269 4.340 -0.013 0.000 0.271 513 L C 0.342 176.993 176.870 -0.365 0.000 1.008 513 L CA -0.740 53.822 54.840 -0.463 0.000 0.818 513 L CB 1.769 43.301 42.059 -0.878 0.000 1.296 513 L HN 0.735 nan 8.230 nan 0.000 0.427 514 A N 1.993 124.669 122.820 -0.240 0.000 2.393 514 A HA 0.774 5.086 4.320 -0.013 0.000 0.306 514 A C -0.853 176.589 177.584 -0.237 0.000 1.050 514 A CA -0.419 51.453 52.037 -0.275 0.000 0.724 514 A CB 1.365 20.166 19.000 -0.331 0.000 1.248 514 A HN 0.691 nan 8.150 nan 0.000 0.424 515 E N 2.337 122.287 120.200 -0.416 0.000 2.528 515 E HA 0.485 4.827 4.350 -0.013 0.000 0.277 515 E C -1.898 174.367 176.600 -0.557 0.000 0.980 515 E CA -0.183 55.997 56.400 -0.367 0.000 0.796 515 E CB 0.618 30.180 29.700 -0.229 0.000 1.427 515 E HN 0.505 nan 8.360 nan 0.000 0.394 516 F N 2.354 122.144 119.950 -0.266 0.000 2.425 516 F HA 0.481 5.000 4.527 -0.014 0.000 0.331 516 F C -0.443 175.094 175.800 -0.438 0.000 1.085 516 F CA -0.473 57.417 58.000 -0.183 0.000 1.028 516 F CB 1.020 39.989 39.000 -0.051 0.000 1.177 516 F HN 0.313 nan 8.300 nan 0.000 0.487 517 Y N 0.229 120.633 120.300 0.173 0.000 2.338 517 Y HA 0.441 4.981 4.550 -0.017 0.000 0.333 517 Y C 0.071 176.144 175.900 0.288 0.000 0.968 517 Y CA -0.961 57.211 58.100 0.119 0.000 1.123 517 Y CB 2.250 40.716 38.460 0.010 0.000 1.165 517 Y HN 0.513 nan 8.280 nan 0.000 0.452 518 T N 1.080 115.822 114.554 0.313 0.000 2.792 518 T HA 0.577 4.919 4.350 -0.013 0.000 0.280 518 T C 0.548 175.460 174.700 0.354 0.000 0.990 518 T CA -0.226 62.063 62.100 0.315 0.000 0.960 518 T CB 0.838 69.641 68.868 -0.110 0.000 0.939 518 T HN 0.871 nan 8.240 nan 0.000 0.439 519 G N 3.049 112.145 108.800 0.493 0.000 3.274 519 G HA2 0.410 4.362 3.960 -0.013 0.000 0.250 519 G HA3 0.410 4.362 3.960 -0.013 0.000 0.250 519 G C -0.038 175.077 174.900 0.358 0.000 1.024 519 G CA -0.133 45.179 45.100 0.353 0.000 0.840 519 G HN 0.876 nan 8.290 nan 0.000 0.522 520 Q N -0.683 119.320 119.800 0.339 0.000 2.438 520 Q HA 0.656 4.988 4.340 -0.013 0.000 0.272 520 Q C -2.310 173.816 176.000 0.211 0.000 0.994 520 Q CA -0.895 54.921 55.803 0.022 0.000 0.887 520 Q CB 1.834 30.500 28.738 -0.119 0.000 1.432 520 Q HN 0.226 nan 8.270 nan 0.000 0.392 521 L N 1.871 123.071 121.223 -0.038 0.000 2.482 521 L HA 1.044 5.376 4.340 -0.013 0.000 0.263 521 L C -2.030 174.734 176.870 -0.177 0.000 0.957 521 L CA 0.116 55.028 54.840 0.121 0.000 0.836 521 L CB 2.270 44.487 42.059 0.264 0.000 1.324 521 L HN 1.089 nan 8.230 nan 0.000 0.406 522 A N 3.659 126.459 122.820 -0.033 0.000 2.589 522 A HA 0.784 5.096 4.320 -0.013 0.000 0.296 522 A C -1.971 175.622 177.584 0.015 0.000 1.062 522 A CA -0.517 51.452 52.037 -0.115 0.000 0.686 522 A CB 1.859 20.762 19.000 -0.162 0.000 1.282 522 A HN 0.664 nan 8.150 nan 0.000 0.404 523 V N 1.443 121.370 119.914 0.022 0.000 2.378 523 V HA 0.879 4.991 4.120 -0.013 0.000 0.288 523 V C 0.607 176.713 176.094 0.021 0.000 1.016 523 V CA 0.656 62.973 62.300 0.028 0.000 0.840 523 V CB 0.851 32.690 31.823 0.026 0.000 0.994 523 V HN 2.099 nan 8.190 nan 0.000 0.431 531 A N 1.092 123.887 122.820 -0.042 0.000 2.407 531 A HA 0.621 4.933 4.320 -0.013 0.000 0.248 531 A C 0.699 178.261 177.584 -0.037 0.000 1.082 531 A CA 0.197 52.217 52.037 -0.029 0.000 0.785 531 A CB -0.115 18.879 19.000 -0.009 0.000 1.020 531 A HN 0.866 nan 8.150 nan 0.000 0.489 532 A N 3.456 126.258 122.820 -0.031 0.000 2.567 532 A HA 0.450 4.762 4.320 -0.013 0.000 0.240 532 A C -2.150 175.425 177.584 -0.016 0.000 1.053 532 A CA -0.632 51.386 52.037 -0.031 0.000 0.755 532 A CB -0.828 18.159 19.000 -0.021 0.000 0.978 532 A HN 0.625 nan 8.150 nan 0.000 0.507 533 P HA 0.059 nan 4.420 nan 0.000 0.268 533 P C -0.404 176.906 177.300 0.017 0.000 1.204 533 P CA -0.191 62.908 63.100 -0.002 0.000 0.768 533 P CB 0.381 32.020 31.700 -0.102 0.000 0.842 534 N N 3.167 121.901 118.700 0.056 0.000 2.439 534 N HA 0.164 4.896 4.740 -0.013 0.000 0.243 534 N C -1.269 174.299 175.510 0.096 0.000 1.088 534 N CA -0.002 53.083 53.050 0.059 0.000 0.940 534 N CB -0.098 38.421 38.487 0.053 0.000 1.180 534 N HN -0.011 nan 8.380 nan 0.000 0.505 535 V N 3.956 123.918 119.914 0.081 0.000 2.459 535 V HA 0.448 4.560 4.120 -0.013 0.000 0.295 535 V C -0.140 175.997 176.094 0.072 0.000 1.029 535 V CA -0.974 61.400 62.300 0.123 0.000 0.874 535 V CB 1.563 33.462 31.823 0.127 0.000 0.985 535 V HN 0.587 nan 8.190 nan 0.000 0.438 536 N N 2.441 121.178 118.700 0.061 0.000 2.314 536 N HA 0.509 5.241 4.740 -0.013 0.000 0.304 536 N C -0.890 174.635 175.510 0.024 0.000 1.073 536 N CA -0.427 52.639 53.050 0.027 0.000 0.822 536 N CB 2.548 41.040 38.487 0.008 0.000 1.280 536 N HN 0.359 nan 8.380 nan 0.000 0.489 537 V N 3.338 123.265 119.914 0.022 0.000 2.385 537 V HA 0.350 4.462 4.120 -0.013 0.000 0.269 537 V C 0.401 176.511 176.094 0.027 0.000 1.043 537 V CA -0.386 61.929 62.300 0.026 0.000 0.906 537 V CB 0.208 32.044 31.823 0.021 0.000 0.995 537 V HN 0.427 nan 8.190 nan 0.000 0.467 538 R N 3.066 123.588 120.500 0.038 0.000 2.832 538 R HA 0.487 4.819 4.340 -0.013 0.000 0.271 538 R C -0.373 175.984 176.300 0.094 0.000 0.996 538 R CA -0.976 55.155 56.100 0.051 0.000 0.977 538 R CB 1.124 31.447 30.300 0.039 0.000 1.168 538 R HN 0.595 nan 8.270 nan 0.000 0.482 539 Q N 1.263 121.117 119.800 0.090 0.000 2.337 539 Q HA -0.011 4.321 4.340 -0.013 0.000 0.270 539 Q C -0.768 175.357 176.000 0.209 0.000 1.002 539 Q CA 0.458 56.330 55.803 0.115 0.000 0.888 539 Q CB 0.467 29.242 28.738 0.062 0.000 1.222 539 Q HN 0.410 nan 8.270 nan 0.000 0.400 540 Y N 4.211 124.585 120.300 0.123 0.000 2.594 540 Y HA 0.073 4.617 4.550 -0.010 0.000 0.342 540 Y C 0.456 176.402 175.900 0.077 0.000 1.010 540 Y CA -0.754 57.432 58.100 0.144 0.000 1.270 540 Y CB 0.156 38.746 38.460 0.218 0.000 1.125 540 Y HN 0.609 nan 8.280 nan 0.000 0.513 541 D N 5.654 125.909 120.400 -0.242 0.000 2.157 541 D HA -0.205 4.427 4.640 -0.013 0.000 0.191 541 D C -0.574 175.510 176.300 -0.359 0.000 1.004 541 D CA 1.965 55.824 54.000 -0.235 0.000 0.854 541 D CB -1.222 39.485 40.800 -0.155 0.000 0.936 541 D HN 0.497 nan 8.370 nan 0.000 0.446 542 P HA -0.023 nan 4.420 nan 0.000 0.225 542 P C -0.201 176.914 177.300 -0.309 0.000 1.148 542 P CA 1.048 63.859 63.100 -0.482 0.000 0.779 542 P CB 0.200 31.542 31.700 -0.596 0.000 0.780 543 D N -0.866 119.366 120.400 -0.281 0.000 2.378 543 D HA 0.234 4.866 4.640 -0.013 0.000 0.265 543 D C -2.695 173.644 176.300 0.065 0.000 1.229 543 D CA -2.919 51.085 54.000 0.007 0.000 0.914 543 D CB 0.617 41.556 40.800 0.232 0.000 1.140 543 D HN -0.075 nan 8.370 nan 0.000 0.516 544 P HA 0.088 nan 4.420 nan 0.000 0.271 544 P C 0.574 177.905 177.300 0.052 0.000 1.233 544 P CA 0.321 63.439 63.100 0.031 0.000 0.789 544 P CB 0.730 32.434 31.700 0.008 0.000 0.951 545 S N -2.012 113.715 115.700 0.045 0.000 2.769 545 S HA -0.140 4.322 4.470 -0.013 0.000 0.264 545 S C 0.600 175.227 174.600 0.045 0.000 1.288 545 S CA 1.089 59.312 58.200 0.038 0.000 1.378 545 S CB -2.522 60.697 63.200 0.032 0.000 1.702 545 S HN 0.902 nan 8.310 nan 0.000 0.656 546 G N 0.901 109.758 108.800 0.096 0.000 2.537 546 G HA2 0.817 4.769 3.960 -0.013 0.000 0.323 546 G HA3 0.817 4.769 3.960 -0.013 0.000 0.323 546 G C -0.376 174.589 174.900 0.109 0.000 1.207 546 G CA -0.709 44.441 45.100 0.084 0.000 0.976 546 G HN 1.495 nan 8.290 nan 0.000 0.487 547 I N -2.763 117.827 120.570 0.032 0.000 3.191 547 I HA 0.735 4.897 4.170 -0.013 0.000 0.313 547 I C -1.284 174.906 176.117 0.121 0.000 1.193 547 I CA -1.373 59.985 61.300 0.097 0.000 0.968 547 I CB 2.496 40.516 38.000 0.032 0.000 1.262 547 I HN 0.631 nan 8.210 nan 0.000 0.456 548 Q N 3.092 122.995 119.800 0.173 0.000 2.356 548 Q HA 0.597 4.929 4.340 -0.013 0.000 0.270 548 Q C -1.894 174.144 176.000 0.064 0.000 1.058 548 Q CA -1.041 54.867 55.803 0.174 0.000 0.802 548 Q CB 2.703 31.647 28.738 0.345 0.000 1.303 548 Q HN 0.512 nan 8.270 nan 0.000 0.444 549 L N 2.794 124.034 121.223 0.029 0.000 2.276 549 L HA 0.536 4.868 4.340 -0.013 0.000 0.286 549 L C -0.497 176.226 176.870 -0.246 0.000 1.061 549 L CA -0.687 54.166 54.840 0.022 0.000 0.807 549 L CB 1.257 43.449 42.059 0.222 0.000 1.177 549 L HN 0.613 nan 8.230 nan 0.000 0.429 550 V N 3.525 123.309 119.914 -0.218 0.000 2.531 550 V HA 0.540 4.652 4.120 -0.013 0.000 0.301 550 V C -0.529 175.426 176.094 -0.232 0.000 1.034 550 V CA -0.658 61.364 62.300 -0.464 0.000 0.865 550 V CB 1.689 33.330 31.823 -0.304 0.000 0.995 550 V HN 0.890 nan 8.190 nan 0.000 0.424 551 W N 1.691 122.854 121.300 -0.229 0.000 2.967 551 W HA 0.947 5.595 4.660 -0.020 0.000 0.342 551 W C 0.106 176.514 176.519 -0.185 0.000 1.162 551 W CA -0.374 56.839 57.345 -0.220 0.000 1.085 551 W CB 0.371 29.626 29.460 -0.342 0.000 1.460 551 W HN 0.663 nan 8.180 nan 0.000 0.584 557 V N 1.970 121.860 119.914 -0.041 0.000 2.459 557 V HA 0.395 4.507 4.120 -0.013 0.000 0.295 557 V C 0.985 177.026 176.094 -0.087 0.000 1.029 557 V CA -0.528 61.680 62.300 -0.154 0.000 0.874 557 V CB 1.274 32.901 31.823 -0.327 0.000 0.985 557 V HN 0.688 nan 8.190 nan 0.000 0.438 558 H N 5.050 124.005 119.070 -0.191 0.000 2.343 558 H HA 0.091 4.629 4.556 -0.030 0.000 0.303 558 H C 0.395 175.720 175.328 -0.004 0.000 1.068 558 H CA 1.680 57.704 56.048 -0.040 0.000 1.359 558 H CB 0.545 30.340 29.762 0.056 0.000 1.402 558 H HN 0.843 nan 8.280 nan 0.000 0.515 559 H N -3.298 115.626 119.070 -0.243 0.000 2.950 559 H HA 0.143 4.696 4.556 -0.005 0.000 0.307 559 H C -1.952 173.099 175.328 -0.462 0.000 1.403 559 H CA -0.838 55.074 56.048 -0.227 0.000 1.145 559 H CB 0.207 29.924 29.762 -0.074 0.000 1.844 559 H HN 0.007 nan 8.280 nan 0.000 0.515 560 Y N 0.483 120.679 120.300 -0.173 0.000 2.446 560 Y HA 0.582 5.122 4.550 -0.016 0.000 0.338 560 Y C 0.481 176.243 175.900 -0.229 0.000 1.055 560 Y CA -0.885 56.984 58.100 -0.385 0.000 1.101 560 Y CB 1.933 39.958 38.460 -0.725 0.000 1.221 560 Y HN 0.294 nan 8.280 nan 0.000 0.460 561 R N 1.700 122.093 120.500 -0.178 0.000 2.494 561 R HA 0.642 4.974 4.340 -0.013 0.000 0.305 561 R C -1.640 174.509 176.300 -0.251 0.000 0.959 561 R CA -0.975 54.971 56.100 -0.257 0.000 0.864 561 R CB 2.017 32.127 30.300 -0.317 0.000 1.159 561 R HN 0.382 nan 8.270 nan 0.000 0.446 562 V N 4.463 124.198 119.914 -0.298 0.000 2.347 562 V HA 0.320 4.432 4.120 -0.013 0.000 0.280 562 V C -0.824 175.096 176.094 -0.290 0.000 1.021 562 V CA -0.735 61.458 62.300 -0.178 0.000 0.847 562 V CB 0.618 32.397 31.823 -0.074 0.000 0.990 562 V HN 0.592 nan 8.190 nan 0.000 0.444 563 Y N 3.713 123.994 120.300 -0.031 0.000 2.387 563 Y HA 0.596 5.139 4.550 -0.011 0.000 0.330 563 Y C 0.427 176.348 175.900 0.035 0.000 1.133 563 Y CA -0.713 57.377 58.100 -0.018 0.000 1.152 563 Y CB 1.717 40.164 38.460 -0.022 0.000 1.215 563 Y HN 0.613 nan 8.280 nan 0.000 0.466 564 K N 1.394 121.902 120.400 0.180 0.000 2.259 564 K HA 0.486 4.798 4.320 -0.013 0.000 0.252 564 K C -1.177 175.505 176.600 0.137 0.000 0.936 564 K CA -0.818 55.552 56.287 0.138 0.000 0.810 564 K CB 1.595 34.133 32.500 0.064 0.000 1.143 564 K HN 0.598 nan 8.250 nan 0.000 0.427 565 E N 1.842 122.120 120.200 0.130 0.000 2.360 565 E HA 0.086 4.428 4.350 -0.013 0.000 0.269 565 E C -0.390 176.240 176.600 0.050 0.000 1.022 565 E CA -0.026 56.424 56.400 0.084 0.000 0.887 565 E CB 1.198 30.953 29.700 0.092 0.000 0.990 565 E HN 0.778 nan 8.360 nan 0.000 0.426 566 T N -0.832 113.742 114.554 0.033 0.000 2.838 566 T HA 0.288 4.630 4.350 -0.013 0.000 0.292 566 T C 0.617 175.293 174.700 -0.040 0.000 1.113 566 T CA -1.057 61.052 62.100 0.016 0.000 1.008 566 T CB 1.343 70.249 68.868 0.063 0.000 1.259 566 T HN 0.292 nan 8.240 nan 0.000 0.520 567 K N -0.347 119.978 120.400 -0.125 0.000 2.442 567 K HA -0.050 4.262 4.320 -0.013 0.000 0.198 567 K C 0.678 177.055 176.600 -0.373 0.000 1.044 567 K CA 0.887 57.014 56.287 -0.267 0.000 0.948 567 K CB -0.167 32.109 32.500 -0.373 0.000 0.762 567 K HN 0.533 nan 8.250 nan 0.000 0.472 568 H N -0.265 118.807 119.070 0.003 0.000 2.469 568 H HA 0.239 4.787 4.556 -0.013 0.000 0.286 568 H C 0.799 176.125 175.328 -0.003 0.000 1.106 568 H CA 0.471 56.520 56.048 0.002 0.000 1.055 568 H CB 0.464 30.231 29.762 0.008 0.000 1.618 568 H HN 0.324 nan 8.280 nan 0.000 0.559 569 G N 1.865 110.696 108.800 0.051 0.000 2.610 569 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.304 569 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.304 569 G C -0.423 174.485 174.900 0.012 0.000 1.309 569 G CA -0.654 44.454 45.100 0.013 0.000 0.906 569 G HN 0.381 nan 8.290 nan 0.000 0.521 570 K N -0.002 120.377 120.400 -0.035 0.000 2.298 570 K HA 0.603 4.915 4.320 -0.013 0.000 0.280 570 K C -0.093 176.572 176.600 0.109 0.000 1.032 570 K CA -0.072 56.204 56.287 -0.019 0.000 0.958 570 K CB 1.857 34.214 32.500 -0.238 0.000 0.978 570 K HN 0.724 nan 8.250 nan 0.000 0.472 571 E N 3.411 123.731 120.200 0.199 0.000 2.222 571 E HA 0.188 4.530 4.350 -0.013 0.000 0.267 571 E C -1.371 175.335 176.600 0.177 0.000 0.884 571 E CA -1.201 55.310 56.400 0.186 0.000 0.764 571 E CB 1.263 31.018 29.700 0.092 0.000 1.169 571 E HN 0.571 nan 8.360 nan 0.000 0.413 572 L N 6.324 127.543 121.223 -0.007 0.000 2.360 572 L HA 0.207 4.539 4.340 -0.013 0.000 0.276 572 L C 0.380 177.071 176.870 -0.297 0.000 1.121 572 L CA 0.663 55.224 54.840 -0.465 0.000 0.845 572 L CB 0.609 42.288 42.059 -0.633 0.000 1.143 572 L HN 0.706 nan 8.230 nan 0.000 0.452 573 I N 1.302 121.698 120.570 -0.289 0.000 4.240 573 I HA 0.629 4.791 4.170 -0.013 0.000 0.331 573 I C 0.520 176.535 176.117 -0.170 0.000 1.381 573 I CA -0.032 61.168 61.300 -0.165 0.000 1.136 573 I CB 0.421 38.370 38.000 -0.085 0.000 1.137 573 I HN 0.597 nan 8.210 nan 0.000 0.411 574 G N 1.286 109.929 108.800 -0.261 0.000 2.702 574 G HA2 0.547 4.499 3.960 -0.013 0.000 0.296 574 G HA3 0.547 4.499 3.960 -0.013 0.000 0.296 574 G C -1.098 173.659 174.900 -0.237 0.000 1.463 574 G CA -0.101 44.893 45.100 -0.177 0.000 0.890 574 G HN 0.174 nan 8.290 nan 0.000 0.534 575 T N -2.033 112.438 114.554 -0.138 0.000 2.912 575 T HA 0.819 5.161 4.350 -0.013 0.000 0.299 575 T C -0.687 174.068 174.700 0.092 0.000 1.052 575 T CA -0.820 61.232 62.100 -0.080 0.000 0.996 575 T CB 2.018 70.760 68.868 -0.212 0.000 1.070 575 T HN 1.439 nan 8.240 nan 0.000 0.465 576 S N 0.103 115.933 115.700 0.217 0.000 2.546 576 S HA 0.670 5.132 4.470 -0.013 0.000 0.272 576 S C 0.192 175.005 174.600 0.355 0.000 1.140 576 S CA -0.195 58.184 58.200 0.297 0.000 0.920 576 S CB 1.324 64.785 63.200 0.435 0.000 1.083 576 S HN 1.345 nan 8.310 nan 0.000 0.476 577 A N 3.176 126.140 122.820 0.239 0.000 2.430 577 A HA 0.647 4.959 4.320 -0.013 0.000 0.243 577 A C 0.929 178.619 177.584 0.176 0.000 1.254 577 A CA 0.423 52.576 52.037 0.192 0.000 0.914 577 A CB -0.475 18.557 19.000 0.054 0.000 0.998 577 A HN 0.962 nan 8.150 nan 0.000 0.515 578 G N -0.173 108.709 108.800 0.135 0.000 2.890 578 G HA2 0.408 4.360 3.960 -0.013 0.000 0.189 578 G HA3 0.408 4.360 3.960 -0.013 0.000 0.189 578 G C 0.138 174.835 174.900 -0.339 0.000 1.342 578 G CA 0.522 45.490 45.100 -0.219 0.000 1.026 578 G HN 0.206 nan 8.290 nan 0.000 0.579 579 D N -1.595 118.354 120.400 -0.751 0.000 2.395 579 D HA 0.151 4.783 4.640 -0.013 0.000 0.213 579 D C 0.738 175.996 176.300 -1.736 0.000 1.110 579 D CA -0.256 53.139 54.000 -1.008 0.000 0.835 579 D CB 0.220 40.615 40.800 -0.675 0.000 0.965 579 D HN 0.584 nan 8.370 nan 0.000 0.505 580 R N -1.195 118.484 120.500 -1.368 0.000 2.747 580 R HA 0.730 5.062 4.340 -0.013 0.000 0.272 580 R C -1.585 174.370 176.300 -0.574 0.000 1.032 580 R CA -1.071 54.239 56.100 -1.317 0.000 0.896 580 R CB 1.275 31.035 30.300 -0.900 0.000 1.253 580 R HN 0.021 nan 8.270 nan 0.000 0.461 581 I N 0.636 121.080 120.570 -0.209 0.000 2.722 581 I HA 0.367 4.529 4.170 -0.013 0.000 0.292 581 I C -1.759 174.519 176.117 0.269 0.000 1.267 581 I CA -1.071 60.338 61.300 0.181 0.000 1.036 581 I CB 2.391 40.535 38.000 0.239 0.000 1.281 581 I HN 0.793 nan 8.210 nan 0.000 0.423 582 Y N 8.310 128.689 120.300 0.132 0.000 2.320 582 Y HA 0.633 5.173 4.550 -0.015 0.000 0.334 582 Y C -1.142 174.744 175.900 -0.024 0.000 1.055 582 Y CA -0.583 57.483 58.100 -0.057 0.000 1.143 582 Y CB 0.876 39.050 38.460 -0.476 0.000 1.193 582 Y HN 0.257 nan 8.280 nan 0.000 0.477 583 I N 6.842 126.999 120.570 -0.688 0.000 2.389 583 I HA 0.204 4.366 4.170 -0.013 0.000 0.288 583 I C -0.276 175.311 176.117 -0.884 0.000 0.999 583 I CA -0.890 60.039 61.300 -0.618 0.000 1.129 583 I CB 1.319 39.165 38.000 -0.256 0.000 1.288 583 I HN 0.768 nan 8.210 nan 0.000 0.444 584 E N 4.067 123.823 120.200 -0.741 0.000 2.392 584 E HA 0.440 4.782 4.350 -0.013 0.000 0.259 584 E C 1.015 177.518 176.600 -0.163 0.000 1.108 584 E CA -0.012 56.161 56.400 -0.378 0.000 0.916 584 E CB 0.705 30.361 29.700 -0.073 0.000 0.989 584 E HN 0.845 nan 8.360 nan 0.000 0.432 585 G N 1.638 110.397 108.800 -0.068 0.000 2.205 585 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.269 585 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.269 585 G C 0.715 175.597 174.900 -0.030 0.000 0.977 585 G CA 0.672 45.756 45.100 -0.027 0.000 0.652 585 G HN 0.505 nan 8.290 nan 0.000 0.539 586 L N -0.215 120.976 121.223 -0.053 0.000 2.141 586 L HA -0.037 4.295 4.340 -0.013 0.000 0.209 586 L C 2.805 179.666 176.870 -0.015 0.000 1.094 586 L CA 1.287 56.105 54.840 -0.036 0.000 0.763 586 L CB -0.417 41.612 42.059 -0.049 0.000 0.908 586 L HN 0.258 nan 8.230 nan 0.000 0.437 587 V N -0.994 118.917 119.914 -0.006 0.000 2.970 587 V HA -0.110 4.002 4.120 -0.013 0.000 0.260 587 V C 0.889 176.986 176.094 0.005 0.000 1.100 587 V CA 1.009 63.312 62.300 0.005 0.000 1.122 587 V CB -0.469 31.363 31.823 0.016 0.000 0.721 587 V HN 0.331 nan 8.190 nan 0.000 0.483 588 E N 1.263 121.466 120.200 0.004 0.000 2.063 588 E HA 0.604 4.946 4.350 -0.013 0.000 0.265 588 E C -0.146 176.456 176.600 0.003 0.000 0.919 588 E CA 0.054 56.457 56.400 0.005 0.000 0.756 588 E CB 1.663 31.368 29.700 0.009 0.000 1.120 588 E HN 0.519 nan 8.360 nan 0.000 0.414 596 R N 4.210 124.710 120.500 -0.001 0.000 2.265 596 R HA 0.817 5.149 4.340 -0.013 0.000 0.319 596 R C -0.890 175.396 176.300 -0.023 0.000 1.006 596 R CA -0.477 55.605 56.100 -0.030 0.000 0.880 596 R CB 1.875 32.173 30.300 -0.003 0.000 1.077 596 R HN 0.527 nan 8.270 nan 0.000 0.454 597 L N 2.562 123.718 121.223 -0.112 0.000 2.322 597 L HA 0.530 4.862 4.340 -0.013 0.000 0.269 597 L C -0.134 176.583 176.870 -0.256 0.000 1.012 597 L CA -0.921 53.879 54.840 -0.066 0.000 0.815 597 L CB 1.795 43.834 42.059 -0.033 0.000 1.295 597 L HN 0.506 nan 8.230 nan 0.000 0.438 598 H N 2.323 121.421 119.070 0.047 0.000 2.924 598 H HA 0.400 4.948 4.556 -0.014 0.000 0.333 598 H C -1.275 174.084 175.328 0.052 0.000 0.979 598 H CA -0.534 55.539 56.048 0.042 0.000 1.326 598 H CB 2.353 32.136 29.762 0.035 0.000 1.600 598 H HN 0.268 nan 8.280 nan 0.000 0.520 599 I N 3.615 124.224 120.570 0.066 0.000 2.339 599 I HA 0.104 4.266 4.170 -0.013 0.000 0.290 599 I C 0.347 176.440 176.117 -0.040 0.000 0.994 599 I CA -0.334 60.952 61.300 -0.024 0.000 1.191 599 I CB 1.427 39.356 38.000 -0.117 0.000 1.343 599 I HN 0.532 nan 8.210 nan 0.000 0.458 600 E N 5.775 125.938 120.200 -0.062 0.000 2.227 600 E HA 0.872 5.214 4.350 -0.013 0.000 0.268 600 E C -1.298 175.145 176.600 -0.261 0.000 0.907 600 E CA -1.278 55.050 56.400 -0.119 0.000 0.786 600 E CB 2.130 31.782 29.700 -0.081 0.000 1.191 600 E HN 0.530 nan 8.360 nan 0.000 0.411 601 A N 3.217 125.834 122.820 -0.338 0.000 2.301 601 A HA 0.525 4.837 4.320 -0.013 0.000 0.312 601 A C -0.976 176.273 177.584 -0.558 0.000 1.182 601 A CA -0.743 50.899 52.037 -0.658 0.000 0.826 601 A CB 0.421 19.054 19.000 -0.612 0.000 1.134 601 A HN 0.475 nan 8.150 nan 0.000 0.501 602 L N 2.246 123.029 121.223 -0.733 0.000 2.307 602 L HA 0.435 4.767 4.340 -0.013 0.000 0.284 602 L C 1.063 177.654 176.870 -0.465 0.000 1.023 602 L CA 0.152 54.615 54.840 -0.628 0.000 0.810 602 L CB 1.693 43.176 42.059 -0.960 0.000 1.231 602 L HN 0.850 nan 8.230 nan 0.000 0.423 603 S N 1.215 116.761 115.700 -0.257 0.000 2.626 603 S HA 0.160 4.622 4.470 -0.013 0.000 0.257 603 S C 0.982 175.586 174.600 0.007 0.000 1.288 603 S CA -0.461 57.673 58.200 -0.110 0.000 0.980 603 S CB 0.554 63.725 63.200 -0.047 0.000 0.975 603 S HN 0.608 nan 8.310 nan 0.000 0.577 604 E N 0.691 120.943 120.200 0.087 0.000 2.209 604 E HA -0.096 4.246 4.350 -0.013 0.000 0.196 604 E C 1.636 178.363 176.600 0.211 0.000 0.993 604 E CA 1.521 58.028 56.400 0.177 0.000 0.819 604 E CB -0.825 28.951 29.700 0.126 0.000 0.745 604 E HN 0.793 nan 8.360 nan 0.000 0.477 605 T N 0.047 114.697 114.554 0.160 0.000 3.129 605 T HA 0.038 4.380 4.350 -0.013 0.000 0.251 605 T C -0.022 174.863 174.700 0.308 0.000 1.117 605 T CA -0.188 62.006 62.100 0.157 0.000 1.034 605 T CB -0.114 68.802 68.868 0.080 0.000 0.968 605 T HN 0.052 nan 8.240 nan 0.000 0.526 606 F N 0.142 120.072 119.950 -0.034 0.000 2.988 606 F HA -0.185 4.327 4.527 -0.025 0.000 0.287 606 F C 0.327 176.085 175.800 -0.069 0.000 0.781 606 F CA -0.534 57.428 58.000 -0.065 0.000 1.221 606 F CB -2.375 36.611 39.000 -0.023 0.000 1.392 606 F HN -0.011 nan 8.300 nan 0.000 0.425 607 V N 2.013 121.956 119.914 0.049 0.000 2.470 607 V HA 0.234 4.346 4.120 -0.013 0.000 0.276 607 V C -1.631 174.400 176.094 -0.104 0.000 1.040 607 V CA -1.109 61.183 62.300 -0.014 0.000 1.008 607 V CB 0.754 32.571 31.823 -0.010 0.000 0.990 607 V HN -0.121 nan 8.190 nan 0.000 0.477 608 P HA 0.288 nan 4.420 nan 0.000 0.282 608 P C -0.314 176.908 177.300 -0.130 0.000 1.249 608 P CA -0.362 62.642 63.100 -0.160 0.000 0.806 608 P CB 1.035 32.654 31.700 -0.134 0.000 0.984 609 S N 1.328 116.937 115.700 -0.152 0.000 2.645 609 S HA 0.229 4.691 4.470 -0.013 0.000 0.266 609 S C 0.061 174.607 174.600 -0.089 0.000 1.258 609 S CA -0.550 57.581 58.200 -0.115 0.000 0.990 609 S CB 0.060 63.182 63.200 -0.130 0.000 0.967 609 S HN 0.278 nan 8.310 nan 0.000 0.556 610 D N 1.250 121.611 120.400 -0.064 0.000 2.423 610 D HA 0.381 5.013 4.640 -0.013 0.000 0.238 610 D C 0.176 176.454 176.300 -0.037 0.000 1.142 610 D CA 0.496 54.468 54.000 -0.047 0.000 0.884 610 D CB 0.890 41.671 40.800 -0.032 0.000 1.199 610 D HN 0.812 nan 8.370 nan 0.000 0.438 611 A N 2.770 125.583 122.820 -0.011 0.000 2.362 611 A HA 0.278 4.590 4.320 -0.013 0.000 0.276 611 A C 0.543 178.158 177.584 0.050 0.000 1.153 611 A CA -0.424 51.633 52.037 0.034 0.000 0.813 611 A CB 0.364 19.423 19.000 0.099 0.000 1.081 611 A HN 0.482 nan 8.150 nan 0.000 0.507 612 R N 2.729 123.236 120.500 0.011 0.000 2.491 612 R HA 0.270 4.602 4.340 -0.013 0.000 0.283 612 R C 0.073 176.340 176.300 -0.055 0.000 1.072 612 R CA 0.056 56.148 56.100 -0.014 0.000 1.048 612 R CB 0.330 30.616 30.300 -0.024 0.000 0.983 612 R HN 0.766 nan 8.270 nan 0.000 0.450 613 M N 5.917 125.458 119.600 -0.098 0.000 2.264 613 M HA 0.337 4.809 4.480 -0.013 0.000 0.352 613 M C -1.267 174.937 176.300 -0.159 0.000 1.173 613 M CA -0.566 54.587 55.300 -0.245 0.000 1.075 613 M CB 1.153 33.624 32.600 -0.215 0.000 1.621 613 M HN 0.536 nan 8.290 nan 0.000 0.457 614 I N 3.471 123.932 120.570 -0.181 0.000 2.436 614 I HA 0.368 4.530 4.170 -0.013 0.000 0.289 614 I C -0.261 175.798 176.117 -0.097 0.000 1.010 614 I CA -0.527 60.715 61.300 -0.097 0.000 1.098 614 I CB 1.670 39.639 38.000 -0.052 0.000 1.266 614 I HN 0.565 nan 8.210 nan 0.000 0.434 615 D N 0.000 120.363 120.400 -0.062 0.000 6.856 615 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 615 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 615 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 615 D HN 0.000 nan 8.370 nan 0.000 0.683