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 1yrq_1_J DATA FIRST_RESID 6 DATA SEQUENCE PTPQSTFTGP IVVDPITRIE GHLRIMVEVE NGKVKDAWSS SQLFRGLEII DATA SEQUENCE LKGRDPRDAQ HFTQRACGVC TYVHALASSR CVDDAVKVSI PANARMMRNL DATA SEQUENCE VMASQYLHDH LVHFYHLHAL DWVDVTAALK ADPNKAAKLA ASIAPARPGN DATA SEQUENCE SAKALKAVQD KLKAFVESGQ LGIFTNAYFL GGHKAYYLPP EVNLIATAHY DATA SEQUENCE LEALHMQVKA ASAMAILGGK NPHTQFTVVG GCSNYQGLTK DPLANYLALS DATA SEQUENCE KEVcQFVNEC YIPDLLAVAG FYKDWGGIGG TSNYLAFGEF ATDDSSPSKH DATA SEQUENCE LATSQFPSGV ITGRDLGKVD NVDLGAIYED VKYSWYAPGG DGKHPYDGVT DATA SEQUENCE DPKYTKLDDK DHYSWMKAPR YKGKAMEVGP LARTFIAYAK GQPDFKKVVD DATA SEQUENCE MVLGKLSVPA TALHSTLGRT AARGIETAIV cANMEKWIKE MADSGAKDNT DATA SEQUENCE LCAKWEMPEE SKGVGLADAP RGALSHWIRI KGKKIDNFQL VVPSTWNLGP DATA SEQUENCE RGAQGDKSPV EEALIGTPIA DPKRPVEILR TVHAFDPCIA CGVH 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.325 177.300 0.041 0.000 1.155 6 P CA 0.000 63.107 63.100 0.011 0.000 0.800 6 P CB 0.000 31.709 31.700 0.015 0.000 0.726 7 T N 2.095 116.696 114.554 0.078 0.000 2.761 7 T HA 0.459 4.806 4.350 -0.005 0.000 0.296 7 T C -2.295 172.498 174.700 0.155 0.000 0.934 7 T CA -0.539 61.656 62.100 0.158 0.000 1.091 7 T CB 0.023 68.957 68.868 0.112 0.000 0.896 7 T HN 0.252 nan 8.240 nan 0.000 0.515 8 P HA 0.144 nan 4.420 nan 0.000 0.265 8 P C -0.458 176.940 177.300 0.163 0.000 1.193 8 P CA -0.065 63.148 63.100 0.188 0.000 0.765 8 P CB 0.424 32.282 31.700 0.263 0.000 0.823 9 Q N 1.483 121.353 119.800 0.117 0.000 2.364 9 Q HA 0.336 4.673 4.340 -0.005 0.000 0.257 9 Q C -0.624 175.429 176.000 0.087 0.000 0.956 9 Q CA -0.448 55.416 55.803 0.102 0.000 0.924 9 Q CB 1.602 30.388 28.738 0.080 0.000 1.413 9 Q HN 0.594 nan 8.270 nan 0.000 0.418 10 S N 1.088 116.845 115.700 0.095 0.000 2.632 10 S HA 0.329 4.797 4.470 -0.005 0.000 0.267 10 S C 0.858 175.522 174.600 0.106 0.000 1.193 10 S CA 0.400 58.657 58.200 0.095 0.000 1.003 10 S CB 0.975 64.236 63.200 0.102 0.000 1.073 10 S HN 0.746 nan 8.310 nan 0.000 0.553 11 T N -2.362 112.260 114.554 0.114 0.000 3.176 11 T HA 0.287 4.635 4.350 -0.005 0.000 0.263 11 T C -0.081 174.688 174.700 0.116 0.000 1.021 11 T CA -0.581 61.574 62.100 0.090 0.000 0.905 11 T CB -0.996 67.908 68.868 0.060 0.000 1.057 11 T HN 0.489 nan 8.240 nan 0.000 0.558 12 F N 3.081 123.041 119.950 0.016 0.000 2.578 12 F HA 0.377 4.901 4.527 -0.005 0.000 0.381 12 F C -0.183 175.628 175.800 0.018 0.000 1.069 12 F CA 0.365 58.375 58.000 0.016 0.000 1.231 12 F CB 0.534 39.544 39.000 0.017 0.000 1.086 12 F HN 0.027 nan 8.300 nan 0.000 0.564 13 T N 4.985 119.087 114.554 -0.753 0.000 2.809 13 T HA 0.721 5.069 4.350 -0.005 0.000 0.284 13 T C -0.203 173.860 174.700 -1.062 0.000 0.992 13 T CA -0.250 61.443 62.100 -0.679 0.000 0.957 13 T CB 1.153 69.835 68.868 -0.310 0.000 0.942 13 T HN 1.080 nan 8.240 nan 0.000 0.439 14 G N 3.997 112.309 108.800 -0.814 0.000 2.339 14 G HA2 0.422 4.379 3.960 -0.005 0.000 0.302 14 G HA3 0.422 4.379 3.960 -0.005 0.000 0.302 14 G C -3.466 171.408 174.900 -0.044 0.000 1.425 14 G CA -0.984 43.837 45.100 -0.466 0.000 0.899 14 G HN 0.457 nan 8.290 nan 0.000 0.619 15 P HA 0.549 nan 4.420 nan 0.000 0.275 15 P C -0.583 176.876 177.300 0.264 0.000 1.228 15 P CA -0.085 63.110 63.100 0.158 0.000 0.786 15 P CB 1.352 33.103 31.700 0.086 0.000 0.927 16 I N 1.663 122.364 120.570 0.219 0.000 2.533 16 I HA 0.313 4.481 4.170 -0.005 0.000 0.290 16 I C -0.365 175.830 176.117 0.129 0.000 1.056 16 I CA -1.129 60.270 61.300 0.165 0.000 1.057 16 I CB 2.511 40.596 38.000 0.143 0.000 1.240 16 I HN -0.008 nan 8.210 nan 0.000 0.423 17 V N 6.707 126.683 119.914 0.103 0.000 2.495 17 V HA 0.418 4.536 4.120 -0.005 0.000 0.298 17 V C -0.303 175.853 176.094 0.104 0.000 1.031 17 V CA -0.677 61.684 62.300 0.101 0.000 0.871 17 V CB 2.175 34.049 31.823 0.084 0.000 0.988 17 V HN 0.389 nan 8.190 nan 0.000 0.432 18 V N 3.985 123.968 119.914 0.116 0.000 2.334 18 V HA 0.603 4.721 4.120 -0.005 0.000 0.281 18 V C -0.764 175.406 176.094 0.126 0.000 1.016 18 V CA -0.264 62.110 62.300 0.124 0.000 0.832 18 V CB 1.437 33.337 31.823 0.128 0.000 0.999 18 V HN 0.930 nan 8.190 nan 0.000 0.439 19 D N 5.364 125.838 120.400 0.123 0.000 2.591 19 D HA 0.413 5.050 4.640 -0.005 0.000 0.222 19 D C -2.497 173.874 176.300 0.119 0.000 1.360 19 D CA -0.646 53.433 54.000 0.131 0.000 0.967 19 D CB 2.549 43.429 40.800 0.134 0.000 1.456 19 D HN 0.416 nan 8.370 nan 0.000 0.588 20 P HA 0.399 nan 4.420 nan 0.000 0.278 20 P C -0.065 177.309 177.300 0.123 0.000 1.238 20 P CA -0.624 62.561 63.100 0.141 0.000 0.794 20 P CB 1.041 32.829 31.700 0.147 0.000 0.955 21 I N 2.935 123.583 120.570 0.130 0.000 2.421 21 I HA 0.034 4.201 4.170 -0.005 0.000 0.291 21 I C 1.314 177.511 176.117 0.134 0.000 1.089 21 I CA 0.294 61.662 61.300 0.114 0.000 1.354 21 I CB 0.007 38.071 38.000 0.106 0.000 1.413 21 I HN 0.504 nan 8.210 nan 0.000 0.513 22 T N 3.739 118.372 114.554 0.131 0.000 2.824 22 T HA 0.418 4.766 4.350 -0.005 0.000 0.277 22 T C 0.749 175.561 174.700 0.187 0.000 0.975 22 T CA -0.796 61.373 62.100 0.116 0.000 0.966 22 T CB 0.784 69.684 68.868 0.054 0.000 1.054 22 T HN 0.602 nan 8.240 nan 0.000 0.533 23 R N -0.015 120.527 120.500 0.069 0.000 3.333 23 R HA -0.142 4.195 4.340 -0.005 0.000 0.256 23 R C -0.158 176.133 176.300 -0.015 0.000 1.010 23 R CA 0.803 56.879 56.100 -0.041 0.000 0.680 23 R CB -2.160 28.012 30.300 -0.213 0.000 1.102 23 R HN 0.789 nan 8.270 nan 0.000 0.440 24 I N -4.970 115.661 120.570 0.101 0.000 3.279 24 I HA 0.527 4.694 4.170 -0.005 0.000 0.315 24 I C -0.266 175.902 176.117 0.085 0.000 1.187 24 I CA -1.282 60.105 61.300 0.146 0.000 0.953 24 I CB 1.878 40.003 38.000 0.209 0.000 1.279 24 I HN -0.229 nan 8.210 nan 0.000 0.465 25 E N 1.693 121.949 120.200 0.094 0.000 2.259 25 E HA 0.558 4.905 4.350 -0.005 0.000 0.281 25 E C 0.189 176.791 176.600 0.003 0.000 1.027 25 E CA 1.081 57.511 56.400 0.049 0.000 0.838 25 E CB 1.154 30.907 29.700 0.088 0.000 1.066 25 E HN 1.022 nan 8.360 nan 0.000 0.401 26 G N 4.223 112.945 108.800 -0.131 0.000 2.615 26 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.218 26 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.218 26 G C -0.865 173.777 174.900 -0.429 0.000 1.339 26 G CA -0.440 44.493 45.100 -0.279 0.000 0.884 26 G HN 0.700 nan 8.290 nan 0.000 0.559 27 H N -0.380 118.773 119.070 0.138 0.000 2.786 27 H HA 0.566 5.119 4.556 -0.005 0.000 0.284 27 H C -0.507 174.932 175.328 0.184 0.000 1.104 27 H CA -0.382 55.755 56.048 0.148 0.000 1.339 27 H CB 1.156 31.000 29.762 0.137 0.000 1.427 27 H HN 0.505 nan 8.280 nan 0.000 0.497 28 L N 3.183 124.549 121.223 0.239 0.000 2.346 28 L HA 0.444 4.782 4.340 -0.005 0.000 0.276 28 L C -0.109 176.888 176.870 0.212 0.000 1.006 28 L CA -0.615 54.359 54.840 0.223 0.000 0.817 28 L CB 1.631 43.794 42.059 0.174 0.000 1.272 28 L HN 0.499 nan 8.230 nan 0.000 0.421 29 R N 5.745 126.380 120.500 0.225 0.000 2.494 29 R HA 0.601 4.938 4.340 -0.005 0.000 0.305 29 R C -1.650 174.762 176.300 0.186 0.000 0.959 29 R CA -0.705 55.514 56.100 0.199 0.000 0.864 29 R CB 1.160 31.590 30.300 0.217 0.000 1.159 29 R HN 0.597 nan 8.270 nan 0.000 0.446 30 I N 5.264 125.928 120.570 0.157 0.000 2.377 30 I HA 0.332 4.499 4.170 -0.005 0.000 0.293 30 I C -0.432 175.780 176.117 0.159 0.000 0.987 30 I CA -1.029 60.364 61.300 0.154 0.000 1.185 30 I CB 1.719 39.791 38.000 0.121 0.000 1.341 30 I HN 0.721 nan 8.210 nan 0.000 0.455 31 M N 7.186 126.904 119.600 0.196 0.000 2.311 31 M HA 0.568 5.045 4.480 -0.005 0.000 0.325 31 M C -0.395 176.098 176.300 0.321 0.000 1.061 31 M CA -0.721 54.702 55.300 0.205 0.000 0.957 31 M CB 2.063 34.729 32.600 0.109 0.000 1.646 31 M HN 0.351 nan 8.290 nan 0.000 0.434 32 V N -1.227 118.843 119.914 0.260 0.000 2.876 32 V HA 0.746 4.863 4.120 -0.005 0.000 0.312 32 V C -0.861 175.388 176.094 0.259 0.000 1.085 32 V CA -0.701 61.754 62.300 0.258 0.000 0.945 32 V CB 2.241 34.159 31.823 0.159 0.000 1.017 32 V HN 0.714 nan 8.190 nan 0.000 0.428 33 E N 2.124 122.479 120.200 0.258 0.000 2.197 33 E HA 0.685 5.032 4.350 -0.005 0.000 0.281 33 E C -0.771 175.895 176.600 0.108 0.000 0.995 33 E CA -0.241 56.264 56.400 0.176 0.000 0.808 33 E CB 1.952 31.764 29.700 0.186 0.000 1.093 33 E HN 0.706 nan 8.360 nan 0.000 0.394 34 V N 2.207 122.172 119.914 0.085 0.000 2.919 34 V HA 0.507 4.624 4.120 -0.005 0.000 0.316 34 V C -0.156 175.920 176.094 -0.029 0.000 1.077 34 V CA -0.742 61.605 62.300 0.078 0.000 0.977 34 V CB 2.179 34.143 31.823 0.234 0.000 1.039 34 V HN 0.619 nan 8.190 nan 0.000 0.441 35 E N 2.141 122.335 120.200 -0.010 0.000 2.454 35 E HA 0.246 4.593 4.350 -0.005 0.000 0.315 35 E C -0.850 175.744 176.600 -0.010 0.000 0.907 35 E CA -0.458 55.915 56.400 -0.044 0.000 0.797 35 E CB 0.711 30.393 29.700 -0.031 0.000 1.396 35 E HN 0.789 nan 8.360 nan 0.000 0.389 36 N N 2.576 121.266 118.700 -0.018 0.000 2.727 36 N HA -0.240 4.498 4.740 -0.005 0.000 0.249 36 N C 0.536 176.081 175.510 0.058 0.000 1.048 36 N CA 1.547 54.609 53.050 0.019 0.000 0.714 36 N CB -1.108 37.385 38.487 0.010 0.000 0.959 36 N HN 0.998 nan 8.380 nan 0.000 0.544 37 G N -1.044 107.818 108.800 0.105 0.000 2.143 37 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.249 37 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.249 37 G C -0.041 174.924 174.900 0.107 0.000 0.981 37 G CA 0.876 46.059 45.100 0.139 0.000 0.665 37 G HN 0.582 nan 8.290 nan 0.000 0.528 38 K N -0.147 120.303 120.400 0.082 0.000 2.427 38 K HA 0.601 4.918 4.320 -0.005 0.000 0.252 38 K C 0.334 176.969 176.600 0.058 0.000 0.931 38 K CA -0.832 55.490 56.287 0.059 0.000 0.793 38 K CB 2.388 34.905 32.500 0.028 0.000 1.211 38 K HN 0.043 nan 8.250 nan 0.000 0.426 39 V N 4.914 124.862 119.914 0.058 0.000 2.585 39 V HA 0.011 4.129 4.120 -0.005 0.000 0.296 39 V C 0.792 176.894 176.094 0.012 0.000 1.035 39 V CA 0.370 62.700 62.300 0.050 0.000 1.084 39 V CB 1.029 32.883 31.823 0.051 0.000 0.953 39 V HN 0.744 nan 8.190 nan 0.000 0.483 40 K N 1.950 122.352 120.400 0.003 0.000 2.399 40 K HA 0.314 4.632 4.320 -0.005 0.000 0.196 40 K C 0.088 176.641 176.600 -0.079 0.000 1.103 40 K CA 0.234 56.505 56.287 -0.026 0.000 0.986 40 K CB 0.453 32.946 32.500 -0.011 0.000 0.952 40 K HN 0.758 nan 8.250 nan 0.000 0.541 41 D N -1.134 119.202 120.400 -0.106 0.000 2.623 41 D HA 0.605 5.242 4.640 -0.005 0.000 0.241 41 D C -1.834 174.249 176.300 -0.362 0.000 1.241 41 D CA -0.437 53.382 54.000 -0.301 0.000 0.788 41 D CB 2.141 42.744 40.800 -0.328 0.000 1.413 41 D HN -0.014 nan 8.370 nan 0.000 0.429 42 A N 1.152 123.536 122.820 -0.725 0.000 2.589 42 A HA 0.676 4.993 4.320 -0.005 0.000 0.296 42 A C -1.806 175.327 177.584 -0.752 0.000 1.062 42 A CA -0.818 50.956 52.037 -0.438 0.000 0.686 42 A CB 1.563 20.449 19.000 -0.189 0.000 1.282 42 A HN 0.353 nan 8.150 nan 0.000 0.404 43 W N 1.107 122.312 121.300 -0.159 0.000 2.739 43 W HA 0.550 5.206 4.660 -0.006 0.000 0.331 43 W C 0.003 176.499 176.519 -0.039 0.000 1.049 43 W CA -0.563 56.628 57.345 -0.258 0.000 1.234 43 W CB 2.391 31.508 29.460 -0.573 0.000 1.404 43 W HN 0.746 nan 8.180 nan 0.000 0.477 44 S N 2.277 118.143 115.700 0.277 0.000 2.422 44 S HA 0.372 4.839 4.470 -0.005 0.000 0.308 44 S C -0.552 174.251 174.600 0.339 0.000 1.097 44 S CA -0.067 58.279 58.200 0.243 0.000 1.099 44 S CB 0.960 64.233 63.200 0.122 0.000 0.976 44 S HN 0.332 nan 8.310 nan 0.000 0.471 45 S N 4.225 120.101 115.700 0.293 0.000 2.653 45 S HA 0.440 4.907 4.470 -0.005 0.000 0.272 45 S C -0.552 174.234 174.600 0.311 0.000 1.221 45 S CA -0.624 57.760 58.200 0.306 0.000 1.149 45 S CB 0.361 63.762 63.200 0.335 0.000 1.029 45 S HN 0.732 nan 8.310 nan 0.000 0.481 46 S N 4.101 119.987 115.700 0.310 0.000 2.531 46 S HA 0.209 4.676 4.470 -0.005 0.000 0.279 46 S C 0.811 175.793 174.600 0.636 0.000 1.305 46 S CA -0.552 57.892 58.200 0.407 0.000 1.058 46 S CB 0.962 64.385 63.200 0.373 0.000 0.899 46 S HN 0.710 nan 8.310 nan 0.000 0.493 47 Q N 0.793 120.930 119.800 0.562 0.000 2.247 47 Q HA 0.305 4.642 4.340 -0.005 0.000 0.211 47 Q C -0.570 175.672 176.000 0.404 0.000 0.861 47 Q CA 0.007 56.139 55.803 0.549 0.000 0.949 47 Q CB 0.394 29.352 28.738 0.366 0.000 1.115 47 Q HN 0.586 nan 8.270 nan 0.000 0.507 48 L N -0.182 121.236 121.223 0.325 0.000 2.408 48 L HA 0.592 4.929 4.340 -0.005 0.000 0.268 48 L C -1.708 175.049 176.870 -0.188 0.000 0.986 48 L CA -0.908 53.941 54.840 0.015 0.000 0.820 48 L CB 1.836 43.945 42.059 0.084 0.000 1.303 48 L HN -0.106 nan 8.230 nan 0.000 0.411 49 F N 4.224 123.722 119.950 -0.753 0.000 2.507 49 F HA 0.610 5.135 4.527 -0.004 0.000 0.325 49 F C 0.548 176.094 175.800 -0.424 0.000 1.116 49 F CA -0.284 57.264 58.000 -0.754 0.000 0.930 49 F CB 1.810 39.863 39.000 -1.579 0.000 1.146 49 F HN 0.626 nan 8.300 nan 0.000 0.447 50 R N 2.541 122.465 120.500 -0.961 0.000 2.194 50 R HA 0.316 4.653 4.340 -0.005 0.000 0.194 50 R C 0.668 176.471 176.300 -0.829 0.000 0.985 50 R CA 0.386 56.099 56.100 -0.646 0.000 1.104 50 R CB 0.459 30.552 30.300 -0.346 0.000 1.092 50 R HN 0.962 nan 8.270 nan 0.000 0.555 51 G N 1.464 109.478 108.800 -1.310 0.000 2.165 51 G HA2 -0.208 3.750 3.960 -0.005 0.000 0.226 51 G HA3 -0.208 3.750 3.960 -0.005 0.000 0.226 51 G C 0.558 175.332 174.900 -0.211 0.000 1.035 51 G CA 0.034 44.697 45.100 -0.728 0.000 0.744 51 G HN 0.143 nan 8.290 nan 0.000 0.501 52 L N -0.616 120.502 121.223 -0.175 0.000 2.079 52 L HA -0.100 4.237 4.340 -0.005 0.000 0.210 52 L C 2.731 179.566 176.870 -0.058 0.000 1.081 52 L CA 2.149 56.943 54.840 -0.077 0.000 0.752 52 L CB -0.446 41.574 42.059 -0.065 0.000 0.896 52 L HN 0.455 nan 8.230 nan 0.000 0.433 53 E N 0.397 120.617 120.200 0.032 0.000 2.110 53 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 53 E C 2.278 178.912 176.600 0.056 0.000 0.988 53 E CA 1.204 57.652 56.400 0.081 0.000 0.804 53 E CB -0.112 29.695 29.700 0.179 0.000 0.745 53 E HN 0.496 nan 8.360 nan 0.000 0.458 54 I N 0.594 121.209 120.570 0.074 0.000 2.252 54 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 54 I C 2.239 178.356 176.117 0.000 0.000 1.102 54 I CA 0.921 62.265 61.300 0.072 0.000 1.385 54 I CB -0.118 37.964 38.000 0.137 0.000 1.064 54 I HN 0.097 nan 8.210 nan 0.000 0.414 55 I N 0.505 121.052 120.570 -0.039 0.000 2.361 55 I HA -0.291 3.876 4.170 -0.005 0.000 0.251 55 I C 2.228 178.200 176.117 -0.242 0.000 1.133 55 I CA 1.407 62.649 61.300 -0.095 0.000 1.413 55 I CB -0.162 37.806 38.000 -0.053 0.000 1.073 55 I HN 0.199 nan 8.210 nan 0.000 0.424 56 L N 0.292 121.340 121.223 -0.292 0.000 2.376 56 L HA -0.096 4.241 4.340 -0.005 0.000 0.219 56 L C 1.310 178.056 176.870 -0.207 0.000 1.133 56 L CA 0.389 54.988 54.840 -0.403 0.000 0.816 56 L CB -0.468 41.333 42.059 -0.430 0.000 0.933 56 L HN 0.104 nan 8.230 nan 0.000 0.449 57 K N 0.659 121.002 120.400 -0.095 0.000 2.484 57 K HA 0.133 4.450 4.320 -0.005 0.000 0.280 57 K C 1.146 177.722 176.600 -0.041 0.000 1.013 57 K CA 0.887 57.158 56.287 -0.026 0.000 1.029 57 K CB 0.278 32.785 32.500 0.010 0.000 0.902 57 K HN 0.199 nan 8.250 nan 0.000 0.481 58 G N 3.249 112.039 108.800 -0.016 0.000 2.179 58 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.260 58 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.260 58 G C 0.112 174.997 174.900 -0.026 0.000 0.977 58 G CA 0.299 45.392 45.100 -0.011 0.000 0.641 58 G HN 0.643 nan 8.290 nan 0.000 0.533 59 R N 0.206 120.665 120.500 -0.068 0.000 2.541 59 R HA 0.442 4.779 4.340 -0.005 0.000 0.263 59 R C -0.259 176.027 176.300 -0.023 0.000 1.112 59 R CA -0.465 55.590 56.100 -0.077 0.000 1.170 59 R CB 0.334 30.509 30.300 -0.208 0.000 1.167 59 R HN 0.179 nan 8.270 nan 0.000 0.582 60 D N 1.247 121.651 120.400 0.007 0.000 2.358 60 D HA 0.051 4.689 4.640 -0.005 0.000 0.258 60 D C -1.676 174.655 176.300 0.052 0.000 1.223 60 D CA -2.099 51.933 54.000 0.052 0.000 0.886 60 D CB 1.210 42.058 40.800 0.079 0.000 1.120 60 D HN 0.106 nan 8.370 nan 0.000 0.482 61 P HA -0.137 nan 4.420 nan 0.000 0.218 61 P C 1.110 178.444 177.300 0.056 0.000 1.146 61 P CA 1.071 64.218 63.100 0.079 0.000 0.820 61 P CB 0.203 31.965 31.700 0.103 0.000 0.778 62 R N -0.700 119.855 120.500 0.092 0.000 2.148 62 R HA -0.095 4.242 4.340 -0.005 0.000 0.227 62 R C 1.436 177.812 176.300 0.126 0.000 1.103 62 R CA 1.199 57.358 56.100 0.099 0.000 0.983 62 R CB -0.526 29.884 30.300 0.182 0.000 0.874 62 R HN 0.211 nan 8.270 nan 0.000 0.451 63 D N 0.164 120.653 120.400 0.147 0.000 2.317 63 D HA 0.006 4.643 4.640 -0.005 0.000 0.211 63 D C 1.617 178.052 176.300 0.224 0.000 0.966 63 D CA 0.763 54.919 54.000 0.261 0.000 0.876 63 D CB 0.039 40.998 40.800 0.265 0.000 0.927 63 D HN 0.200 nan 8.370 nan 0.000 0.519 64 A N 1.425 124.248 122.820 0.005 0.000 1.877 64 A HA -0.262 4.055 4.320 -0.005 0.000 0.216 64 A C 2.121 179.627 177.584 -0.131 0.000 1.186 64 A CA 1.913 53.840 52.037 -0.184 0.000 0.620 64 A CB -0.806 17.959 19.000 -0.392 0.000 0.822 64 A HN 0.385 nan 8.150 nan 0.000 0.443 65 Q N -1.499 118.210 119.800 -0.152 0.000 2.291 65 Q HA -0.216 4.121 4.340 -0.005 0.000 0.206 65 Q C 1.617 177.467 176.000 -0.249 0.000 0.976 65 Q CA 1.715 57.394 55.803 -0.205 0.000 0.875 65 Q CB -0.504 28.037 28.738 -0.328 0.000 0.927 65 Q HN 0.760 nan 8.270 nan 0.000 0.450 66 H N -0.818 118.264 119.070 0.021 0.000 2.415 66 H HA 0.047 4.600 4.556 -0.005 0.000 0.297 66 H C 1.359 176.625 175.328 -0.103 0.000 1.048 66 H CA 0.940 56.960 56.048 -0.046 0.000 1.365 66 H CB -0.048 29.682 29.762 -0.053 0.000 1.421 66 H HN 0.307 nan 8.280 nan 0.000 0.533 67 F N 1.216 121.129 119.950 -0.062 0.000 2.098 67 F HA -0.152 4.373 4.527 -0.004 0.000 0.294 67 F C 2.870 178.566 175.800 -0.173 0.000 1.107 67 F CA 1.693 59.618 58.000 -0.124 0.000 1.234 67 F CB -0.663 38.240 39.000 -0.161 0.000 1.002 67 F HN 0.154 nan 8.300 nan 0.000 0.472 68 T N -2.025 112.523 114.554 -0.009 0.000 2.881 68 T HA -0.251 4.096 4.350 -0.005 0.000 0.270 68 T C 1.831 176.501 174.700 -0.049 0.000 1.068 68 T CA 1.351 63.392 62.100 -0.098 0.000 1.131 68 T CB -0.638 68.186 68.868 -0.073 0.000 0.871 68 T HN 0.378 nan 8.240 nan 0.000 0.479 69 Q N 0.650 120.439 119.800 -0.019 0.000 2.135 69 Q HA -0.103 4.234 4.340 -0.005 0.000 0.204 69 Q C 1.998 177.944 176.000 -0.090 0.000 0.981 69 Q CA 1.156 56.960 55.803 0.002 0.000 0.856 69 Q CB -0.064 28.627 28.738 -0.079 0.000 0.902 69 Q HN 0.313 nan 8.270 nan 0.000 0.425 70 R N -0.120 120.263 120.500 -0.195 0.000 2.339 70 R HA 0.104 4.441 4.340 -0.005 0.000 0.199 70 R C 1.632 177.919 176.300 -0.022 0.000 1.018 70 R CA 0.686 56.704 56.100 -0.137 0.000 1.036 70 R CB -0.595 29.615 30.300 -0.150 0.000 0.899 70 R HN 0.367 nan 8.270 nan 0.000 0.473 71 A N -0.627 122.139 122.820 -0.090 0.000 1.986 71 A HA -0.143 4.174 4.320 -0.005 0.000 0.220 71 A C 0.877 178.491 177.584 0.048 0.000 1.171 71 A CA 1.369 53.331 52.037 -0.125 0.000 0.640 71 A CB -0.142 18.527 19.000 -0.552 0.000 0.811 71 A HN 0.408 nan 8.150 nan 0.000 0.451 72 C N -3.316 116.090 119.300 0.177 0.000 3.046 72 C HA 0.582 5.039 4.460 -0.005 0.000 0.388 72 C C 1.154 176.341 174.990 0.328 0.000 1.041 72 C CA -0.211 58.955 59.018 0.247 0.000 1.241 72 C CB 0.961 28.869 27.740 0.280 0.000 1.638 72 C HN 0.546 nan 8.230 nan 0.000 0.539 73 G N 2.809 111.733 108.800 0.207 0.000 3.126 73 G HA2 0.263 4.220 3.960 -0.005 0.000 0.224 73 G HA3 0.263 4.220 3.960 -0.005 0.000 0.224 73 G C 0.829 175.745 174.900 0.025 0.000 1.142 73 G CA 0.901 46.018 45.100 0.029 0.000 0.759 73 G HN 0.693 nan 8.290 nan 0.000 0.550 74 V N 0.966 120.945 119.914 0.108 0.000 2.403 74 V HA -0.044 4.073 4.120 -0.005 0.000 0.239 74 V C 2.212 178.399 176.094 0.155 0.000 1.041 74 V CA 1.293 63.669 62.300 0.126 0.000 1.051 74 V CB -0.299 31.604 31.823 0.133 0.000 0.704 74 V HN 0.554 nan 8.190 nan 0.000 0.472 75 C N 1.510 120.911 119.300 0.169 0.000 3.305 75 C HA 0.396 4.853 4.460 -0.005 0.000 0.566 75 C C 1.159 176.271 174.990 0.203 0.000 1.178 75 C CA -0.973 58.142 59.018 0.163 0.000 1.317 75 C CB -2.461 25.354 27.740 0.125 0.000 1.634 75 C HN 0.442 nan 8.230 nan 0.000 0.643 76 T N -0.168 114.510 114.554 0.206 0.000 2.734 76 T HA 0.180 4.527 4.350 -0.005 0.000 0.314 76 T C 0.573 175.480 174.700 0.345 0.000 1.057 76 T CA 1.588 63.856 62.100 0.281 0.000 1.047 76 T CB 0.134 69.102 68.868 0.166 0.000 0.991 76 T HN 1.363 nan 8.240 nan 0.000 0.540 77 Y N 0.818 121.245 120.300 0.212 0.000 2.802 77 Y HA -0.383 4.165 4.550 -0.004 0.000 0.485 77 Y C 1.655 177.611 175.900 0.094 0.000 1.190 77 Y CA 3.310 61.509 58.100 0.164 0.000 2.757 77 Y CB -2.154 36.404 38.460 0.164 0.000 0.919 77 Y HN 0.500 nan 8.280 nan 0.000 0.540 78 V N -1.050 118.779 119.914 -0.142 0.000 2.469 78 V HA -0.233 3.885 4.120 -0.005 0.000 0.251 78 V C 2.230 178.054 176.094 -0.450 0.000 1.064 78 V CA 2.587 64.641 62.300 -0.411 0.000 1.066 78 V CB -0.902 30.767 31.823 -0.257 0.000 0.667 78 V HN 0.685 nan 8.190 nan 0.000 0.461 79 H N 0.819 119.823 119.070 -0.110 0.000 2.436 79 H HA 0.227 4.780 4.556 -0.005 0.000 0.294 79 H C 2.548 177.823 175.328 -0.088 0.000 1.048 79 H CA 1.569 57.604 56.048 -0.022 0.000 1.353 79 H CB -0.226 29.634 29.762 0.164 0.000 1.414 79 H HN 0.585 nan 8.280 nan 0.000 0.536 80 A N 1.406 124.209 122.820 -0.028 0.000 1.908 80 A HA -0.160 4.158 4.320 -0.005 0.000 0.218 80 A C 2.490 179.919 177.584 -0.258 0.000 1.181 80 A CA 1.475 53.438 52.037 -0.124 0.000 0.627 80 A CB -0.766 18.196 19.000 -0.063 0.000 0.818 80 A HN 0.299 nan 8.150 nan 0.000 0.445 81 L N -0.454 120.495 121.223 -0.457 0.000 2.056 81 L HA -0.004 4.333 4.340 -0.005 0.000 0.207 81 L C 2.610 179.230 176.870 -0.418 0.000 1.078 81 L CA 2.258 56.799 54.840 -0.498 0.000 0.749 81 L CB -0.702 40.894 42.059 -0.772 0.000 0.901 81 L HN 0.314 nan 8.230 nan 0.000 0.433 82 A N -1.706 120.810 122.820 -0.507 0.000 1.929 82 A HA -0.111 4.206 4.320 -0.005 0.000 0.216 82 A C 2.379 179.679 177.584 -0.473 0.000 1.176 82 A CA 1.620 53.275 52.037 -0.636 0.000 0.628 82 A CB -0.798 17.589 19.000 -1.021 0.000 0.816 82 A HN 0.497 nan 8.150 nan 0.000 0.444 83 S N 0.170 115.742 115.700 -0.213 0.000 2.368 83 S HA -0.110 4.357 4.470 -0.005 0.000 0.225 83 S C 2.306 176.882 174.600 -0.040 0.000 1.030 83 S CA 1.527 59.827 58.200 0.168 0.000 0.999 83 S CB -0.244 63.104 63.200 0.247 0.000 0.844 83 S HN 0.649 nan 8.310 nan 0.000 0.459 84 S N 1.318 116.919 115.700 -0.164 0.000 2.368 84 S HA -0.021 4.447 4.470 -0.005 0.000 0.224 84 S C 1.907 176.376 174.600 -0.218 0.000 1.029 84 S CA 0.831 58.907 58.200 -0.207 0.000 0.988 84 S CB -0.171 62.881 63.200 -0.248 0.000 0.838 84 S HN 0.428 nan 8.310 nan 0.000 0.462 85 R N 0.271 120.626 120.500 -0.241 0.000 2.081 85 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 85 R C 2.715 178.876 176.300 -0.232 0.000 1.131 85 R CA 1.388 57.339 56.100 -0.248 0.000 0.960 85 R CB -0.960 29.155 30.300 -0.309 0.000 0.856 85 R HN 0.491 nan 8.270 nan 0.000 0.436 86 C N 0.399 119.564 119.300 -0.225 0.000 2.413 86 C HA -0.112 4.345 4.460 -0.005 0.000 0.278 86 C C 2.623 177.533 174.990 -0.133 0.000 1.224 86 C CA 0.962 59.859 59.018 -0.200 0.000 1.732 86 C CB -0.776 26.883 27.740 -0.135 0.000 2.050 86 C HN 0.307 nan 8.230 nan 0.000 0.463 87 V N 1.324 121.179 119.914 -0.097 0.000 2.358 87 V HA -0.136 3.981 4.120 -0.005 0.000 0.246 87 V C 2.309 178.289 176.094 -0.190 0.000 1.047 87 V CA 2.420 64.654 62.300 -0.110 0.000 1.035 87 V CB -0.801 30.950 31.823 -0.119 0.000 0.658 87 V HN 0.527 nan 8.190 nan 0.000 0.452 88 D N 0.201 120.464 120.400 -0.227 0.000 2.133 88 D HA -0.225 4.412 4.640 -0.005 0.000 0.195 88 D C 1.927 178.140 176.300 -0.145 0.000 0.997 88 D CA 1.936 55.800 54.000 -0.227 0.000 0.840 88 D CB -0.322 40.353 40.800 -0.208 0.000 0.947 88 D HN 0.547 nan 8.370 nan 0.000 0.452 89 D N -0.075 120.246 120.400 -0.131 0.000 2.178 89 D HA -0.029 4.608 4.640 -0.005 0.000 0.202 89 D C 1.853 178.121 176.300 -0.053 0.000 0.974 89 D CA 1.253 55.198 54.000 -0.092 0.000 0.841 89 D CB -0.001 40.730 40.800 -0.114 0.000 0.953 89 D HN 0.100 nan 8.370 nan 0.000 0.478 90 A N 0.020 122.809 122.820 -0.051 0.000 1.929 90 A HA -0.018 4.299 4.320 -0.005 0.000 0.216 90 A C 2.240 179.829 177.584 0.008 0.000 1.176 90 A CA 1.567 53.597 52.037 -0.012 0.000 0.628 90 A CB -0.610 18.391 19.000 0.002 0.000 0.816 90 A HN 0.355 nan 8.150 nan 0.000 0.444 91 V N -4.821 115.092 119.914 -0.001 0.000 3.649 91 V HA 0.198 4.316 4.120 -0.005 0.000 0.275 91 V C 0.169 176.303 176.094 0.066 0.000 1.281 91 V CA 0.364 62.706 62.300 0.071 0.000 1.143 91 V CB -0.631 31.277 31.823 0.142 0.000 0.892 91 V HN 0.388 nan 8.190 nan 0.000 0.441 92 K N -0.417 119.993 120.400 0.016 0.000 3.162 92 K HA -0.131 4.186 4.320 -0.005 0.000 0.268 92 K C -0.368 176.251 176.600 0.031 0.000 1.062 92 K CA 0.970 57.267 56.287 0.017 0.000 0.769 92 K CB -2.304 30.213 32.500 0.029 0.000 1.274 92 K HN 0.626 nan 8.250 nan 0.000 0.478 93 V N 0.427 120.345 119.914 0.008 0.000 2.483 93 V HA 0.450 4.567 4.120 -0.005 0.000 0.295 93 V C -0.082 176.002 176.094 -0.015 0.000 1.035 93 V CA -0.450 61.863 62.300 0.023 0.000 0.896 93 V CB 1.967 33.806 31.823 0.026 0.000 0.986 93 V HN 0.409 nan 8.190 nan 0.000 0.447 94 S N 7.137 122.839 115.700 0.003 0.000 2.422 94 S HA 0.482 4.949 4.470 -0.005 0.000 0.308 94 S C -0.108 174.487 174.600 -0.009 0.000 1.097 94 S CA -0.816 57.378 58.200 -0.009 0.000 1.099 94 S CB 0.121 63.323 63.200 0.003 0.000 0.976 94 S HN 0.759 nan 8.310 nan 0.000 0.471 95 I N 3.217 123.769 120.570 -0.031 0.000 2.836 95 I HA 0.451 4.618 4.170 -0.005 0.000 0.285 95 I C -2.387 173.724 176.117 -0.011 0.000 1.174 95 I CA -1.918 59.363 61.300 -0.030 0.000 1.405 95 I CB -0.117 37.846 38.000 -0.060 0.000 1.385 95 I HN 0.324 nan 8.210 nan 0.000 0.594 96 P HA 0.087 nan 4.420 nan 0.000 0.270 96 P C 0.349 177.650 177.300 0.001 0.000 1.223 96 P CA -0.108 62.998 63.100 0.010 0.000 0.785 96 P CB 0.796 32.509 31.700 0.021 0.000 0.923 97 A N 2.113 124.938 122.820 0.008 0.000 1.940 97 A HA -0.243 4.075 4.320 -0.005 0.000 0.219 97 A C 1.906 179.490 177.584 0.000 0.000 1.176 97 A CA 1.770 53.809 52.037 0.004 0.000 0.631 97 A CB -1.224 17.783 19.000 0.013 0.000 0.814 97 A HN 0.533 nan 8.150 nan 0.000 0.446 98 N N 0.266 118.969 118.700 0.005 0.000 2.223 98 N HA -0.093 4.644 4.740 -0.005 0.000 0.185 98 N C 1.798 177.301 175.510 -0.013 0.000 1.016 98 N CA 1.419 54.469 53.050 -0.001 0.000 0.863 98 N CB -0.449 38.041 38.487 0.005 0.000 0.983 98 N HN 0.511 nan 8.380 nan 0.000 0.429 99 A N 1.064 123.873 122.820 -0.018 0.000 1.897 99 A HA -0.070 4.247 4.320 -0.005 0.000 0.215 99 A C 2.263 179.841 177.584 -0.010 0.000 1.181 99 A CA 0.913 52.938 52.037 -0.020 0.000 0.620 99 A CB -0.374 18.600 19.000 -0.043 0.000 0.821 99 A HN 0.203 nan 8.150 nan 0.000 0.443 100 R N -0.697 119.790 120.500 -0.021 0.000 2.073 100 R HA -0.123 4.214 4.340 -0.005 0.000 0.234 100 R C 2.119 178.396 176.300 -0.039 0.000 1.134 100 R CA 1.980 58.063 56.100 -0.029 0.000 0.952 100 R CB -0.327 29.955 30.300 -0.030 0.000 0.850 100 R HN 0.549 nan 8.270 nan 0.000 0.433 101 M N -0.168 119.409 119.600 -0.038 0.000 2.099 101 M HA -0.181 4.296 4.480 -0.005 0.000 0.262 101 M C 2.532 178.803 176.300 -0.049 0.000 1.067 101 M CA 1.759 57.024 55.300 -0.059 0.000 1.124 101 M CB -0.233 32.351 32.600 -0.026 0.000 1.353 101 M HN 0.268 nan 8.290 nan 0.000 0.410 102 M N -0.075 119.515 119.600 -0.017 0.000 2.117 102 M HA -0.210 4.268 4.480 -0.005 0.000 0.262 102 M C 2.216 178.560 176.300 0.074 0.000 1.065 102 M CA 1.812 57.106 55.300 -0.010 0.000 1.114 102 M CB -0.093 32.526 32.600 0.031 0.000 1.361 102 M HN 0.099 nan 8.290 nan 0.000 0.408 103 R N -0.103 120.487 120.500 0.151 0.000 2.096 103 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 103 R C 1.697 178.107 176.300 0.184 0.000 1.127 103 R CA 1.696 57.953 56.100 0.261 0.000 0.968 103 R CB -0.400 29.988 30.300 0.147 0.000 0.861 103 R HN 0.454 nan 8.270 nan 0.000 0.440 104 N N 0.476 119.196 118.700 0.033 0.000 2.270 104 N HA -0.085 4.652 4.740 -0.005 0.000 0.181 104 N C 1.679 177.181 175.510 -0.013 0.000 1.016 104 N CA 0.844 53.878 53.050 -0.026 0.000 0.870 104 N CB -0.063 38.320 38.487 -0.174 0.000 0.979 104 N HN 0.177 nan 8.380 nan 0.000 0.431 105 L N -0.111 121.087 121.223 -0.041 0.000 2.109 105 L HA -0.057 4.280 4.340 -0.005 0.000 0.207 105 L C 1.939 178.847 176.870 0.063 0.000 1.086 105 L CA 0.574 55.430 54.840 0.026 0.000 0.760 105 L CB -0.151 41.933 42.059 0.043 0.000 0.910 105 L HN -0.014 nan 8.230 nan 0.000 0.437 106 V N -0.494 119.384 119.914 -0.060 0.000 2.427 106 V HA -0.322 3.795 4.120 -0.005 0.000 0.248 106 V C 2.405 178.484 176.094 -0.025 0.000 1.051 106 V CA 1.786 63.944 62.300 -0.237 0.000 1.048 106 V CB -0.321 31.085 31.823 -0.694 0.000 0.666 106 V HN 0.441 nan 8.190 nan 0.000 0.456 107 M N 0.944 120.693 119.600 0.248 0.000 2.117 107 M HA -0.071 4.406 4.480 -0.005 0.000 0.262 107 M C 2.044 178.556 176.300 0.354 0.000 1.065 107 M CA 2.170 57.718 55.300 0.413 0.000 1.114 107 M CB -0.768 31.997 32.600 0.274 0.000 1.361 107 M HN 0.242 nan 8.290 nan 0.000 0.408 108 A N -0.978 122.003 122.820 0.268 0.000 1.883 108 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 108 A C 2.253 179.957 177.584 0.201 0.000 1.186 108 A CA 2.335 54.461 52.037 0.148 0.000 0.624 108 A CB -1.261 17.782 19.000 0.073 0.000 0.822 108 A HN 0.596 nan 8.150 nan 0.000 0.444 109 S N -0.628 115.183 115.700 0.185 0.000 2.400 109 S HA -0.202 4.265 4.470 -0.005 0.000 0.232 109 S C 2.092 176.809 174.600 0.194 0.000 1.025 109 S CA 1.629 59.926 58.200 0.162 0.000 0.993 109 S CB -0.276 63.014 63.200 0.150 0.000 0.808 109 S HN 0.685 nan 8.310 nan 0.000 0.478 110 Q N 0.535 120.476 119.800 0.234 0.000 2.046 110 Q HA -0.095 4.242 4.340 -0.005 0.000 0.200 110 Q C 1.615 177.780 176.000 0.275 0.000 0.975 110 Q CA 1.626 57.589 55.803 0.266 0.000 0.836 110 Q CB -0.671 28.262 28.738 0.324 0.000 0.896 110 Q HN 0.536 nan 8.270 nan 0.000 0.428 111 Y N 0.464 120.809 120.300 0.074 0.000 2.069 111 Y HA -0.275 4.272 4.550 -0.005 0.000 0.278 111 Y C 2.108 177.955 175.900 -0.089 0.000 1.175 111 Y CA 1.666 59.697 58.100 -0.114 0.000 1.134 111 Y CB -0.626 37.864 38.460 0.050 0.000 0.965 111 Y HN 0.121 nan 8.280 nan 0.000 0.498 112 L N -1.253 120.126 121.223 0.259 0.000 1.989 112 L HA -0.315 4.022 4.340 -0.005 0.000 0.211 112 L C 2.633 179.631 176.870 0.213 0.000 1.071 112 L CA 2.101 57.079 54.840 0.230 0.000 0.749 112 L CB -0.940 41.232 42.059 0.187 0.000 0.890 112 L HN 0.398 nan 8.230 nan 0.000 0.431 113 H N -0.247 118.897 119.070 0.123 0.000 2.357 113 H HA -0.199 4.354 4.556 -0.005 0.000 0.301 113 H C 1.858 177.263 175.328 0.127 0.000 1.082 113 H CA 1.949 58.062 56.048 0.108 0.000 1.342 113 H CB 0.135 29.945 29.762 0.080 0.000 1.389 113 H HN 0.339 nan 8.280 nan 0.000 0.511 114 D N -0.238 120.277 120.400 0.192 0.000 2.091 114 D HA -0.136 4.502 4.640 -0.005 0.000 0.199 114 D C 2.071 178.502 176.300 0.217 0.000 0.980 114 D CA 0.824 54.928 54.000 0.173 0.000 0.831 114 D CB -0.142 40.727 40.800 0.115 0.000 0.987 114 D HN 0.433 nan 8.370 nan 0.000 0.460 115 H N 0.611 119.767 119.070 0.143 0.000 2.352 115 H HA -0.054 4.500 4.556 -0.005 0.000 0.299 115 H C 2.385 177.752 175.328 0.066 0.000 1.097 115 H CA 0.518 56.665 56.048 0.165 0.000 1.311 115 H CB -0.704 29.211 29.762 0.256 0.000 1.377 115 H HN 0.185 nan 8.280 nan 0.000 0.504 116 L N -0.365 120.946 121.223 0.146 0.000 1.989 116 L HA -0.185 4.153 4.340 -0.005 0.000 0.211 116 L C 2.540 179.415 176.870 0.010 0.000 1.071 116 L CA 1.013 55.855 54.840 0.004 0.000 0.749 116 L CB -0.361 41.751 42.059 0.088 0.000 0.890 116 L HN 0.099 nan 8.230 nan 0.000 0.431 117 V N -0.899 119.017 119.914 0.003 0.000 2.343 117 V HA -0.344 3.773 4.120 -0.005 0.000 0.247 117 V C 2.466 178.599 176.094 0.066 0.000 1.051 117 V CA 1.942 64.290 62.300 0.080 0.000 1.036 117 V CB -0.871 30.947 31.823 -0.007 0.000 0.654 117 V HN 0.562 nan 8.190 nan 0.000 0.451 118 H N -0.614 118.483 119.070 0.046 0.000 2.290 118 H HA -0.254 4.299 4.556 -0.005 0.000 0.298 118 H C 2.307 177.649 175.328 0.024 0.000 1.087 118 H CA 2.632 58.711 56.048 0.052 0.000 1.291 118 H CB -0.257 29.563 29.762 0.097 0.000 1.369 118 H HN 0.425 nan 8.280 nan 0.000 0.492 119 F N 0.658 120.511 119.950 -0.162 0.000 2.075 119 F HA -0.223 4.301 4.527 -0.005 0.000 0.297 119 F C 2.111 177.677 175.800 -0.391 0.000 1.113 119 F CA 1.646 59.475 58.000 -0.285 0.000 1.218 119 F CB -0.822 37.850 39.000 -0.546 0.000 0.984 119 F HN 0.108 nan 8.300 nan 0.000 0.472 120 Y N -0.861 119.217 120.300 -0.370 0.000 2.184 120 Y HA -0.152 4.395 4.550 -0.005 0.000 0.290 120 Y C 2.382 177.946 175.900 -0.560 0.000 1.129 120 Y CA 2.083 59.840 58.100 -0.571 0.000 1.144 120 Y CB -0.549 37.482 38.460 -0.715 0.000 0.995 120 Y HN 0.164 nan 8.280 nan 0.000 0.513 121 H N -1.807 117.211 119.070 -0.087 0.000 2.639 121 H HA 0.171 4.724 4.556 -0.005 0.000 0.267 121 H C 1.505 176.777 175.328 -0.093 0.000 0.958 121 H CA 0.558 56.529 56.048 -0.127 0.000 1.221 121 H CB 0.307 29.936 29.762 -0.222 0.000 1.446 121 H HN 0.205 nan 8.280 nan 0.000 0.512 122 L N -1.363 119.768 121.223 -0.155 0.000 2.467 122 L HA 0.116 4.454 4.340 -0.005 0.000 0.213 122 L C 1.975 178.573 176.870 -0.453 0.000 1.053 122 L CA 0.625 55.274 54.840 -0.318 0.000 0.847 122 L CB -0.031 41.814 42.059 -0.357 0.000 1.075 122 L HN 0.343 nan 8.230 nan 0.000 0.479 123 H N -0.043 118.669 119.070 -0.596 0.000 2.406 123 H HA 0.119 4.673 4.556 -0.005 0.000 0.304 123 H C 2.297 177.492 175.328 -0.222 0.000 1.042 123 H CA 0.715 56.510 56.048 -0.422 0.000 1.360 123 H CB 0.599 30.153 29.762 -0.347 0.000 1.448 123 H HN 0.237 nan 8.280 nan 0.000 0.553 124 A N 1.249 123.895 122.820 -0.290 0.000 1.948 124 A HA -0.177 4.140 4.320 -0.005 0.000 0.220 124 A C 2.201 179.763 177.584 -0.037 0.000 1.177 124 A CA 1.236 53.109 52.037 -0.273 0.000 0.636 124 A CB -0.880 17.912 19.000 -0.347 0.000 0.815 124 A HN 0.421 nan 8.150 nan 0.000 0.449 125 L N -0.462 120.780 121.223 0.032 0.000 2.549 125 L HA -0.128 4.210 4.340 -0.005 0.000 0.229 125 L C 1.204 178.156 176.870 0.136 0.000 1.158 125 L CA 0.626 55.553 54.840 0.145 0.000 0.842 125 L CB -0.464 41.760 42.059 0.275 0.000 0.952 125 L HN 0.285 nan 8.230 nan 0.000 0.452 126 D N -1.006 119.296 120.400 -0.164 0.000 2.277 126 D HA -0.116 4.521 4.640 -0.005 0.000 0.208 126 D C 1.525 177.226 176.300 -0.998 0.000 0.962 126 D CA 1.092 54.755 54.000 -0.561 0.000 0.865 126 D CB 0.078 40.329 40.800 -0.916 0.000 0.939 126 D HN 0.397 nan 8.370 nan 0.000 0.510 127 W N -0.229 120.818 121.300 -0.421 0.000 2.904 127 W HA 0.256 4.913 4.660 -0.005 0.000 0.265 127 W C 0.128 176.584 176.519 -0.106 0.000 1.138 127 W CA -0.177 56.837 57.345 -0.551 0.000 1.455 127 W CB 0.438 29.513 29.460 -0.642 0.000 0.924 127 W HN -0.377 nan 8.180 nan 0.000 0.619 128 V N 2.616 122.628 119.914 0.163 0.000 2.370 128 V HA 0.151 4.269 4.120 -0.005 0.000 0.279 128 V C -0.526 175.429 176.094 -0.231 0.000 1.029 128 V CA -0.550 61.762 62.300 0.020 0.000 0.870 128 V CB 1.208 32.986 31.823 -0.076 0.000 0.984 128 V HN -0.128 nan 8.190 nan 0.000 0.451 129 D N 4.519 124.715 120.400 -0.339 0.000 2.411 129 D HA 0.189 4.826 4.640 -0.005 0.000 0.225 129 D C 0.807 176.559 176.300 -0.913 0.000 1.156 129 D CA -0.107 53.340 54.000 -0.922 0.000 0.874 129 D CB 1.737 42.253 40.800 -0.475 0.000 1.034 129 D HN 0.216 nan 8.370 nan 0.000 0.502 130 V N 3.461 122.522 119.914 -1.422 0.000 2.427 130 V HA -0.219 3.898 4.120 -0.005 0.000 0.248 130 V C 2.523 178.315 176.094 -0.503 0.000 1.051 130 V CA 2.312 64.109 62.300 -0.838 0.000 1.048 130 V CB -0.826 30.411 31.823 -0.977 0.000 0.666 130 V HN 0.743 nan 8.190 nan 0.000 0.456 131 T N -0.771 113.549 114.554 -0.390 0.000 2.821 131 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 131 T C 1.974 176.592 174.700 -0.137 0.000 1.046 131 T CA 1.289 63.303 62.100 -0.143 0.000 1.139 131 T CB -0.522 68.359 68.868 0.021 0.000 0.871 131 T HN 0.459 nan 8.240 nan 0.000 0.454 132 A N 1.962 124.675 122.820 -0.178 0.000 2.024 132 A HA 0.268 4.586 4.320 -0.005 0.000 0.220 132 A C 2.766 180.275 177.584 -0.124 0.000 1.164 132 A CA 1.700 53.661 52.037 -0.127 0.000 0.643 132 A CB -1.324 17.598 19.000 -0.130 0.000 0.806 132 A HN 0.742 nan 8.150 nan 0.000 0.451 133 A N -0.204 122.516 122.820 -0.167 0.000 2.076 133 A HA -0.060 4.257 4.320 -0.005 0.000 0.220 133 A C 1.965 179.493 177.584 -0.095 0.000 1.160 133 A CA 1.429 53.383 52.037 -0.138 0.000 0.653 133 A CB -0.595 18.301 19.000 -0.173 0.000 0.801 133 A HN 0.521 nan 8.150 nan 0.000 0.455 134 L N -1.154 120.019 121.223 -0.083 0.000 2.376 134 L HA -0.089 4.249 4.340 -0.005 0.000 0.219 134 L C 1.849 178.696 176.870 -0.039 0.000 1.133 134 L CA 0.979 55.790 54.840 -0.049 0.000 0.816 134 L CB -0.227 41.812 42.059 -0.033 0.000 0.933 134 L HN 0.301 nan 8.230 nan 0.000 0.449 135 K N 0.304 120.676 120.400 -0.046 0.000 2.404 135 K HA 0.249 4.566 4.320 -0.005 0.000 0.194 135 K C 0.619 177.199 176.600 -0.033 0.000 1.023 135 K CA -0.155 56.111 56.287 -0.034 0.000 1.094 135 K CB 0.392 32.872 32.500 -0.034 0.000 0.841 135 K HN 0.157 nan 8.250 nan 0.000 0.523 136 A N 1.755 124.551 122.820 -0.040 0.000 2.327 136 A HA 0.097 4.414 4.320 -0.005 0.000 0.283 136 A C -0.464 177.105 177.584 -0.025 0.000 1.127 136 A CA -0.529 51.486 52.037 -0.036 0.000 0.810 136 A CB 0.469 19.441 19.000 -0.046 0.000 1.066 136 A HN 0.083 nan 8.150 nan 0.000 0.492 137 D N 2.817 123.206 120.400 -0.019 0.000 2.338 137 D HA 0.224 4.861 4.640 -0.005 0.000 0.255 137 D C -1.637 174.655 176.300 -0.014 0.000 1.237 137 D CA -1.612 52.380 54.000 -0.013 0.000 0.883 137 D CB 1.222 42.017 40.800 -0.009 0.000 1.087 137 D HN 0.125 nan 8.370 nan 0.000 0.485 138 P HA -0.114 nan 4.420 nan 0.000 0.216 138 P C 1.008 178.304 177.300 -0.008 0.000 1.150 138 P CA 0.757 63.849 63.100 -0.013 0.000 0.837 138 P CB 0.385 32.079 31.700 -0.011 0.000 0.786 139 N N -0.481 118.216 118.700 -0.005 0.000 2.120 139 N HA -0.154 4.583 4.740 -0.005 0.000 0.188 139 N C 1.667 177.176 175.510 -0.000 0.000 1.024 139 N CA 1.061 54.110 53.050 -0.002 0.000 0.852 139 N CB -0.562 37.925 38.487 -0.001 0.000 1.003 139 N HN 0.134 nan 8.380 nan 0.000 0.424 140 K N 1.182 121.581 120.400 -0.002 0.000 2.103 140 K HA 0.106 4.423 4.320 -0.005 0.000 0.204 140 K C 1.766 178.367 176.600 0.002 0.000 1.052 140 K CA 0.705 56.992 56.287 0.001 0.000 0.945 140 K CB -0.065 32.435 32.500 0.000 0.000 0.722 140 K HN 0.067 nan 8.250 nan 0.000 0.443 141 A N 1.158 123.975 122.820 -0.005 0.000 1.902 141 A HA -0.097 4.220 4.320 -0.005 0.000 0.217 141 A C 2.349 179.933 177.584 -0.000 0.000 1.181 141 A CA 1.966 53.998 52.037 -0.007 0.000 0.623 141 A CB -0.609 18.377 19.000 -0.023 0.000 0.818 141 A HN 0.386 nan 8.150 nan 0.000 0.443 142 A N -0.338 122.482 122.820 0.000 0.000 1.877 142 A HA -0.181 4.137 4.320 -0.005 0.000 0.216 142 A C 2.142 179.733 177.584 0.012 0.000 1.186 142 A CA 1.876 53.918 52.037 0.007 0.000 0.620 142 A CB -0.464 18.540 19.000 0.006 0.000 0.822 142 A HN 0.501 nan 8.150 nan 0.000 0.443 143 K N -1.100 119.305 120.400 0.009 0.000 2.147 143 K HA -0.111 4.206 4.320 -0.005 0.000 0.205 143 K C 1.882 178.491 176.600 0.014 0.000 1.049 143 K CA 1.319 57.612 56.287 0.010 0.000 0.936 143 K CB -0.266 32.238 32.500 0.008 0.000 0.722 143 K HN 0.409 nan 8.250 nan 0.000 0.446 144 L N 0.682 121.915 121.223 0.018 0.000 2.109 144 L HA -0.044 4.293 4.340 -0.005 0.000 0.207 144 L C 2.068 178.956 176.870 0.031 0.000 1.086 144 L CA 1.637 56.494 54.840 0.027 0.000 0.760 144 L CB -0.613 41.467 42.059 0.035 0.000 0.910 144 L HN 0.061 nan 8.230 nan 0.000 0.437 145 A N -0.136 122.702 122.820 0.030 0.000 1.877 145 A HA -0.106 4.212 4.320 -0.005 0.000 0.216 145 A C 2.422 180.026 177.584 0.033 0.000 1.186 145 A CA 1.738 53.800 52.037 0.042 0.000 0.620 145 A CB -1.278 17.750 19.000 0.046 0.000 0.822 145 A HN 0.549 nan 8.150 nan 0.000 0.443 146 A N -0.091 122.743 122.820 0.023 0.000 2.131 146 A HA -0.037 4.280 4.320 -0.005 0.000 0.220 146 A C 2.220 179.808 177.584 0.007 0.000 1.158 146 A CA 2.160 54.205 52.037 0.013 0.000 0.665 146 A CB -0.631 18.375 19.000 0.010 0.000 0.795 146 A HN 1.099 nan 8.150 nan 0.000 0.460 147 S N -1.175 114.530 115.700 0.009 0.000 2.539 147 S HA 0.250 4.717 4.470 -0.005 0.000 0.221 147 S C 1.021 175.621 174.600 -0.001 0.000 0.987 147 S CA 0.337 58.538 58.200 0.002 0.000 0.929 147 S CB -0.411 62.791 63.200 0.004 0.000 0.832 147 S HN 0.844 nan 8.310 nan 0.000 0.492 148 I N -2.248 118.326 120.570 0.006 0.000 4.338 148 I HA 0.797 4.964 4.170 -0.005 0.000 0.329 148 I C 0.110 176.225 176.117 -0.003 0.000 1.378 148 I CA -0.528 60.773 61.300 0.003 0.000 1.170 148 I CB 0.894 38.908 38.000 0.024 0.000 1.206 148 I HN 0.286 nan 8.210 nan 0.000 0.432 149 A N 0.951 123.770 122.820 -0.002 0.000 2.612 149 A HA 0.805 5.123 4.320 -0.005 0.000 0.293 149 A C -2.928 174.644 177.584 -0.021 0.000 1.075 149 A CA -1.176 50.851 52.037 -0.017 0.000 0.680 149 A CB 0.282 19.281 19.000 -0.002 0.000 1.279 149 A HN -0.041 nan 8.150 nan 0.000 0.411 150 P HA 0.323 nan 4.420 nan 0.000 0.267 150 P C 0.181 177.469 177.300 -0.021 0.000 1.201 150 P CA 0.431 63.510 63.100 -0.034 0.000 0.775 150 P CB 0.344 32.015 31.700 -0.048 0.000 0.854 151 A N 3.357 126.169 122.820 -0.015 0.000 2.498 151 A HA 0.397 4.714 4.320 -0.005 0.000 0.239 151 A C 0.629 178.211 177.584 -0.003 0.000 1.068 151 A CA 0.155 52.189 52.037 -0.005 0.000 0.766 151 A CB -0.282 18.716 19.000 -0.004 0.000 1.003 151 A HN 0.727 nan 8.150 nan 0.000 0.497 152 R N 1.922 122.427 120.500 0.008 0.000 2.604 152 R HA 0.405 4.742 4.340 -0.005 0.000 0.261 152 R C -2.925 173.390 176.300 0.026 0.000 1.080 152 R CA -1.286 54.822 56.100 0.013 0.000 0.917 152 R CB 0.855 31.160 30.300 0.009 0.000 1.252 152 R HN 0.358 nan 8.270 nan 0.000 0.456 153 P HA -0.052 nan 4.420 nan 0.000 0.223 153 P C 1.140 178.461 177.300 0.035 0.000 1.151 153 P CA 1.483 64.598 63.100 0.025 0.000 0.787 153 P CB 0.048 31.759 31.700 0.019 0.000 0.788 154 G N 0.111 108.941 108.800 0.051 0.000 2.598 154 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.215 154 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.215 154 G C 1.245 176.198 174.900 0.088 0.000 1.131 154 G CA 0.216 45.358 45.100 0.071 0.000 0.785 154 G HN 0.239 nan 8.290 nan 0.000 0.539 155 N N 0.337 119.085 118.700 0.081 0.000 2.236 155 N HA 0.077 4.814 4.740 -0.005 0.000 0.196 155 N C 0.988 176.521 175.510 0.039 0.000 1.114 155 N CA 0.113 53.209 53.050 0.077 0.000 0.859 155 N CB 0.584 39.128 38.487 0.094 0.000 0.982 155 N HN 0.313 nan 8.380 nan 0.000 0.493 156 S N -0.343 115.376 115.700 0.031 0.000 2.568 156 S HA 0.319 4.787 4.470 -0.005 0.000 0.282 156 S C 1.639 176.247 174.600 0.012 0.000 1.338 156 S CA -0.148 58.063 58.200 0.019 0.000 1.045 156 S CB 1.477 64.686 63.200 0.016 0.000 0.873 156 S HN 0.227 nan 8.310 nan 0.000 0.516 157 A N 2.578 125.403 122.820 0.008 0.000 1.958 157 A HA -0.211 4.107 4.320 -0.005 0.000 0.221 157 A C 2.163 179.749 177.584 0.002 0.000 1.178 157 A CA 2.039 54.078 52.037 0.003 0.000 0.642 157 A CB -0.880 18.122 19.000 0.003 0.000 0.816 157 A HN 0.965 nan 8.150 nan 0.000 0.453 158 K N -0.501 119.902 120.400 0.005 0.000 2.155 158 K HA 0.024 4.341 4.320 -0.005 0.000 0.203 158 K C 2.024 178.627 176.600 0.004 0.000 1.052 158 K CA 1.136 57.425 56.287 0.004 0.000 0.948 158 K CB -0.285 32.219 32.500 0.006 0.000 0.728 158 K HN 0.362 nan 8.250 nan 0.000 0.448 159 A N 1.196 124.020 122.820 0.007 0.000 1.970 159 A HA 0.032 4.349 4.320 -0.005 0.000 0.216 159 A C 2.044 179.629 177.584 0.002 0.000 1.170 159 A CA 0.630 52.671 52.037 0.008 0.000 0.645 159 A CB -0.250 18.760 19.000 0.017 0.000 0.816 159 A HN 0.276 nan 8.150 nan 0.000 0.447 160 L N -1.065 120.156 121.223 -0.003 0.000 2.131 160 L HA -0.080 4.257 4.340 -0.005 0.000 0.206 160 L C 2.475 179.336 176.870 -0.015 0.000 1.087 160 L CA 1.252 56.082 54.840 -0.016 0.000 0.767 160 L CB -0.419 41.627 42.059 -0.023 0.000 0.917 160 L HN 0.221 nan 8.230 nan 0.000 0.441 161 K N 1.396 121.791 120.400 -0.008 0.000 2.034 161 K HA -0.209 4.108 4.320 -0.005 0.000 0.214 161 K C 2.025 178.623 176.600 -0.003 0.000 1.051 161 K CA 2.175 58.459 56.287 -0.005 0.000 0.931 161 K CB -0.616 31.883 32.500 -0.001 0.000 0.715 161 K HN 0.239 nan 8.250 nan 0.000 0.446 162 A N -0.313 122.507 122.820 0.000 0.000 2.015 162 A HA -0.048 4.269 4.320 -0.005 0.000 0.219 162 A C 2.357 179.943 177.584 0.003 0.000 1.163 162 A CA 1.557 53.597 52.037 0.004 0.000 0.646 162 A CB -0.495 18.508 19.000 0.005 0.000 0.806 162 A HN 0.133 nan 8.150 nan 0.000 0.448 163 V N -0.295 119.616 119.914 -0.005 0.000 2.307 163 V HA -0.306 3.811 4.120 -0.005 0.000 0.245 163 V C 2.660 178.747 176.094 -0.012 0.000 1.045 163 V CA 2.265 64.559 62.300 -0.010 0.000 1.024 163 V CB -0.796 31.015 31.823 -0.020 0.000 0.651 163 V HN 0.718 nan 8.190 nan 0.000 0.449 164 Q N -0.197 119.593 119.800 -0.016 0.000 2.030 164 Q HA -0.272 4.065 4.340 -0.005 0.000 0.204 164 Q C 2.078 178.080 176.000 0.004 0.000 0.986 164 Q CA 2.302 58.095 55.803 -0.016 0.000 0.843 164 Q CB -0.174 28.553 28.738 -0.019 0.000 0.904 164 Q HN 0.646 nan 8.270 nan 0.000 0.420 165 D N 0.163 120.569 120.400 0.010 0.000 2.116 165 D HA -0.204 4.434 4.640 -0.005 0.000 0.193 165 D C 1.693 178.018 176.300 0.041 0.000 0.998 165 D CA 1.354 55.368 54.000 0.023 0.000 0.836 165 D CB -0.232 40.580 40.800 0.020 0.000 0.951 165 D HN 0.214 nan 8.370 nan 0.000 0.449 166 K N -0.009 120.413 120.400 0.038 0.000 2.044 166 K HA -0.175 4.142 4.320 -0.005 0.000 0.210 166 K C 2.142 178.794 176.600 0.086 0.000 1.049 166 K CA 0.759 57.080 56.287 0.056 0.000 0.927 166 K CB -0.250 32.270 32.500 0.033 0.000 0.713 166 K HN -0.043 nan 8.250 nan 0.000 0.443 167 L N 1.600 122.856 121.223 0.054 0.000 1.994 167 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 167 L C 2.215 179.167 176.870 0.138 0.000 1.071 167 L CA 1.816 56.698 54.840 0.071 0.000 0.745 167 L CB -0.426 41.632 42.059 -0.002 0.000 0.892 167 L HN 0.127 nan 8.230 nan 0.000 0.431 168 K N -1.285 119.165 120.400 0.083 0.000 2.032 168 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 168 K C 1.970 178.627 176.600 0.095 0.000 1.048 168 K CA 1.389 57.719 56.287 0.073 0.000 0.927 168 K CB -0.271 32.253 32.500 0.040 0.000 0.712 168 K HN 0.399 nan 8.250 nan 0.000 0.441 169 A N 0.227 123.108 122.820 0.102 0.000 2.070 169 A HA -0.161 4.156 4.320 -0.005 0.000 0.220 169 A C 1.854 179.518 177.584 0.133 0.000 1.159 169 A CA 1.054 53.149 52.037 0.095 0.000 0.656 169 A CB -0.509 18.544 19.000 0.089 0.000 0.800 169 A HN 0.432 nan 8.150 nan 0.000 0.453 170 F N 0.054 120.028 119.950 0.040 0.000 2.179 170 F HA -0.036 4.488 4.527 -0.005 0.000 0.292 170 F C 2.120 177.957 175.800 0.061 0.000 1.089 170 F CA 1.668 59.703 58.000 0.058 0.000 1.295 170 F CB -0.061 38.991 39.000 0.087 0.000 1.041 170 F HN -0.002 nan 8.300 nan 0.000 0.487 171 V N 0.398 120.430 119.914 0.197 0.000 2.515 171 V HA -0.238 3.879 4.120 -0.005 0.000 0.250 171 V C 2.128 178.215 176.094 -0.012 0.000 1.058 171 V CA 1.991 64.338 62.300 0.079 0.000 1.064 171 V CB -0.711 31.189 31.823 0.128 0.000 0.675 171 V HN 0.345 nan 8.190 nan 0.000 0.461 172 E N 0.565 120.767 120.200 0.003 0.000 2.265 172 E HA -0.177 4.170 4.350 -0.005 0.000 0.196 172 E C 2.321 178.894 176.600 -0.045 0.000 0.996 172 E CA 1.332 57.725 56.400 -0.011 0.000 0.832 172 E CB -0.107 29.597 29.700 0.006 0.000 0.756 172 E HN 0.744 nan 8.360 nan 0.000 0.491 173 S N -0.955 114.689 115.700 -0.092 0.000 2.481 173 S HA -0.012 4.455 4.470 -0.005 0.000 0.231 173 S C 1.776 176.300 174.600 -0.127 0.000 0.996 173 S CA 0.919 59.046 58.200 -0.121 0.000 0.942 173 S CB 0.104 63.188 63.200 -0.193 0.000 0.768 173 S HN 0.382 nan 8.310 nan 0.000 0.520 174 G N 0.641 109.363 108.800 -0.130 0.000 2.212 174 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.266 174 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.266 174 G C 0.040 174.862 174.900 -0.131 0.000 0.978 174 G CA 0.414 45.454 45.100 -0.100 0.000 0.632 174 G HN 0.639 nan 8.290 nan 0.000 0.537 175 Q N 0.350 120.015 119.800 -0.225 0.000 2.571 175 Q HA 0.547 4.884 4.340 -0.005 0.000 0.222 175 Q C 1.435 177.220 176.000 -0.360 0.000 1.167 175 Q CA -0.455 55.208 55.803 -0.234 0.000 0.966 175 Q CB 0.402 29.009 28.738 -0.219 0.000 1.274 175 Q HN 0.520 nan 8.270 nan 0.000 0.552 176 L N 0.797 121.941 121.223 -0.131 0.000 2.622 176 L HA 0.002 4.339 4.340 -0.005 0.000 0.233 176 L C 1.470 178.493 176.870 0.255 0.000 1.156 176 L CA 0.338 55.234 54.840 0.092 0.000 0.866 176 L CB -0.893 41.274 42.059 0.181 0.000 0.980 176 L HN 0.865 nan 8.230 nan 0.000 0.448 177 G N 2.783 111.645 108.800 0.103 0.000 2.702 177 G HA2 -0.460 3.497 3.960 -0.005 0.000 0.342 177 G HA3 -0.460 3.497 3.960 -0.005 0.000 0.342 177 G C 0.928 175.847 174.900 0.032 0.000 1.258 177 G CA 1.024 46.191 45.100 0.111 0.000 0.990 177 G HN 0.547 nan 8.290 nan 0.000 0.548 178 I N -2.201 118.314 120.570 -0.092 0.000 3.083 178 I HA 0.279 4.446 4.170 -0.005 0.000 0.273 178 I C 1.974 177.938 176.117 -0.255 0.000 1.297 178 I CA 1.588 62.746 61.300 -0.236 0.000 1.452 178 I CB -0.253 37.524 38.000 -0.372 0.000 1.078 178 I HN 0.160 nan 8.210 nan 0.000 0.484 179 F N 1.253 121.269 119.950 0.109 0.000 2.727 179 F HA 0.239 4.763 4.527 -0.005 0.000 0.302 179 F C 1.184 176.957 175.800 -0.044 0.000 1.097 179 F CA -0.567 57.458 58.000 0.042 0.000 1.330 179 F CB -1.024 38.068 39.000 0.154 0.000 1.084 179 F HN -0.133 nan 8.300 nan 0.000 0.578 180 T N 2.875 117.494 114.554 0.109 0.000 2.800 180 T HA -0.099 4.248 4.350 -0.005 0.000 0.283 180 T C 0.621 175.316 174.700 -0.007 0.000 0.999 180 T CA 0.489 62.613 62.100 0.041 0.000 1.176 180 T CB -0.265 68.617 68.868 0.023 0.000 0.973 180 T HN 0.300 nan 8.240 nan 0.000 0.519 181 N N -0.357 118.329 118.700 -0.023 0.000 2.741 181 N HA -0.168 4.569 4.740 -0.005 0.000 0.251 181 N C 0.246 175.701 175.510 -0.093 0.000 1.112 181 N CA 0.857 53.889 53.050 -0.030 0.000 0.750 181 N CB -1.653 36.840 38.487 0.010 0.000 1.119 181 N HN 0.950 nan 8.380 nan 0.000 0.561 182 A N -0.332 122.336 122.820 -0.253 0.000 2.555 182 A HA 0.113 4.430 4.320 -0.005 0.000 0.233 182 A C 1.144 178.512 177.584 -0.359 0.000 1.060 182 A CA 0.210 51.925 52.037 -0.537 0.000 0.759 182 A CB 0.091 18.300 19.000 -1.319 0.000 0.995 182 A HN 0.238 nan 8.150 nan 0.000 0.506 183 Y N 1.377 121.476 120.300 -0.334 0.000 2.483 183 Y HA -0.149 4.398 4.550 -0.005 0.000 0.291 183 Y C 1.743 177.571 175.900 -0.119 0.000 1.143 183 Y CA 1.558 59.601 58.100 -0.095 0.000 1.289 183 Y CB -0.879 37.613 38.460 0.053 0.000 0.983 183 Y HN 0.813 nan 8.280 nan 0.000 0.556 184 F N -1.548 118.317 119.950 -0.141 0.000 2.743 184 F HA 0.223 4.747 4.527 -0.005 0.000 0.297 184 F C 0.513 176.192 175.800 -0.201 0.000 1.131 184 F CA -0.809 56.908 58.000 -0.471 0.000 1.426 184 F CB -1.284 37.138 39.000 -0.963 0.000 1.116 184 F HN -0.302 nan 8.300 nan 0.000 0.583 185 L N 2.223 123.357 121.223 -0.149 0.000 2.578 185 L HA 0.174 4.511 4.340 -0.005 0.000 0.279 185 L C 1.578 178.462 176.870 0.024 0.000 1.227 185 L CA 0.931 55.757 54.840 -0.022 0.000 0.900 185 L CB -0.367 41.644 42.059 -0.080 0.000 1.144 185 L HN 0.654 nan 8.230 nan 0.000 0.496 186 G N 2.126 110.949 108.800 0.039 0.000 2.175 186 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.265 186 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.265 186 G C 0.601 175.522 174.900 0.035 0.000 0.979 186 G CA 0.359 45.475 45.100 0.027 0.000 0.663 186 G HN 1.591 nan 8.290 nan 0.000 0.533 187 G N -1.565 107.268 108.800 0.055 0.000 2.712 187 G HA2 0.426 4.383 3.960 -0.005 0.000 0.686 187 G HA3 0.426 4.383 3.960 -0.005 0.000 0.686 187 G C -0.952 174.029 174.900 0.135 0.000 1.181 187 G CA 0.357 45.504 45.100 0.078 0.000 0.762 187 G HN 1.948 nan 8.290 nan 0.000 0.641 188 H N 1.556 120.681 119.070 0.090 0.000 3.099 188 H HA 0.313 4.866 4.556 -0.005 0.000 0.342 188 H C 1.101 176.582 175.328 0.256 0.000 1.054 188 H CA -0.560 55.590 56.048 0.171 0.000 1.328 188 H CB 1.378 31.283 29.762 0.238 0.000 1.876 188 H HN 0.561 nan 8.280 nan 0.000 0.495 189 K N 2.464 123.075 120.400 0.351 0.000 2.209 189 K HA -0.017 4.301 4.320 -0.005 0.000 0.204 189 K C 1.614 178.536 176.600 0.536 0.000 1.048 189 K CA 1.235 57.737 56.287 0.358 0.000 0.940 189 K CB 0.316 32.945 32.500 0.215 0.000 0.729 189 K HN 0.444 nan 8.250 nan 0.000 0.451 190 A N 0.312 123.547 122.820 0.691 0.000 2.206 190 A HA -0.019 4.298 4.320 -0.005 0.000 0.211 190 A C -0.089 177.486 177.584 -0.014 0.000 1.158 190 A CA 0.354 52.605 52.037 0.356 0.000 0.761 190 A CB -0.135 18.986 19.000 0.203 0.000 0.801 190 A HN 0.164 nan 8.150 nan 0.000 0.473 191 Y N -0.456 119.934 120.300 0.150 0.000 2.385 191 Y HA 0.379 4.926 4.550 -0.005 0.000 0.341 191 Y C 0.496 176.520 175.900 0.206 0.000 0.965 191 Y CA -0.467 57.695 58.100 0.104 0.000 1.180 191 Y CB 0.633 39.149 38.460 0.093 0.000 1.139 191 Y HN 0.286 nan 8.280 nan 0.000 0.502 192 Y N 1.041 121.417 120.300 0.126 0.000 2.503 192 Y HA 0.162 4.709 4.550 -0.005 0.000 0.277 192 Y C 0.819 176.551 175.900 -0.280 0.000 1.102 192 Y CA -0.679 57.331 58.100 -0.150 0.000 1.261 192 Y CB -0.353 37.851 38.460 -0.427 0.000 1.096 192 Y HN 0.322 nan 8.280 nan 0.000 0.546 193 L N 3.233 124.384 121.223 -0.121 0.000 2.525 193 L HA 0.054 4.392 4.340 -0.005 0.000 0.278 193 L C -2.056 174.627 176.870 -0.310 0.000 1.218 193 L CA -1.567 53.039 54.840 -0.389 0.000 0.878 193 L CB -0.266 41.690 42.059 -0.172 0.000 1.127 193 L HN -0.112 nan 8.230 nan 0.000 0.492 194 P HA 0.074 nan 4.420 nan 0.000 0.269 194 P C -2.040 175.171 177.300 -0.149 0.000 1.209 194 P CA -1.073 61.894 63.100 -0.222 0.000 0.776 194 P CB 0.164 31.748 31.700 -0.193 0.000 0.876 195 P HA -0.192 nan 4.420 nan 0.000 0.217 195 P C 1.011 178.263 177.300 -0.080 0.000 1.148 195 P CA 1.486 64.534 63.100 -0.087 0.000 0.828 195 P CB 0.041 31.702 31.700 -0.065 0.000 0.783 196 E N -0.924 119.239 120.200 -0.062 0.000 2.106 196 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 196 E C 1.950 178.523 176.600 -0.045 0.000 0.984 196 E CA 0.850 57.224 56.400 -0.044 0.000 0.806 196 E CB -1.090 28.599 29.700 -0.019 0.000 0.750 196 E HN 0.063 nan 8.360 nan 0.000 0.458 197 V N 1.718 121.601 119.914 -0.051 0.000 2.307 197 V HA -0.245 3.872 4.120 -0.005 0.000 0.245 197 V C 1.742 177.806 176.094 -0.050 0.000 1.045 197 V CA 1.647 63.931 62.300 -0.027 0.000 1.024 197 V CB -0.583 31.225 31.823 -0.025 0.000 0.651 197 V HN 0.300 nan 8.190 nan 0.000 0.449 198 N N 0.334 118.983 118.700 -0.085 0.000 2.137 198 N HA -0.188 4.549 4.740 -0.005 0.000 0.190 198 N C 1.725 177.160 175.510 -0.125 0.000 1.017 198 N CA 1.504 54.485 53.050 -0.116 0.000 0.859 198 N CB -0.367 38.023 38.487 -0.162 0.000 1.002 198 N HN 0.378 nan 8.380 nan 0.000 0.428 199 L N 1.298 122.455 121.223 -0.110 0.000 2.044 199 L HA 0.056 4.394 4.340 -0.005 0.000 0.205 199 L C 2.049 178.837 176.870 -0.137 0.000 1.075 199 L CA 1.108 55.882 54.840 -0.111 0.000 0.747 199 L CB -0.550 41.458 42.059 -0.085 0.000 0.903 199 L HN 0.019 nan 8.230 nan 0.000 0.435 200 I N -0.285 120.197 120.570 -0.147 0.000 2.226 200 I HA -0.291 3.877 4.170 -0.005 0.000 0.245 200 I C 2.587 178.467 176.117 -0.396 0.000 1.100 200 I CA 1.282 62.412 61.300 -0.283 0.000 1.374 200 I CB -0.663 37.233 38.000 -0.173 0.000 1.057 200 I HN 0.339 nan 8.210 nan 0.000 0.413 201 A N 0.159 122.904 122.820 -0.126 0.000 1.902 201 A HA -0.199 4.119 4.320 -0.005 0.000 0.217 201 A C 2.400 180.035 177.584 0.085 0.000 1.181 201 A CA 2.440 54.513 52.037 0.060 0.000 0.623 201 A CB -1.120 17.940 19.000 0.099 0.000 0.818 201 A HN 0.385 nan 8.150 nan 0.000 0.443 202 T N 0.303 114.834 114.554 -0.038 0.000 2.746 202 T HA -0.004 4.343 4.350 -0.005 0.000 0.267 202 T C 2.214 176.926 174.700 0.020 0.000 1.039 202 T CA 1.506 63.575 62.100 -0.053 0.000 1.142 202 T CB -0.447 68.319 68.868 -0.170 0.000 0.866 202 T HN 0.594 nan 8.240 nan 0.000 0.444 203 A N 1.089 123.875 122.820 -0.058 0.000 1.940 203 A HA -0.180 4.138 4.320 -0.005 0.000 0.219 203 A C 1.902 179.546 177.584 0.101 0.000 1.176 203 A CA 1.683 53.707 52.037 -0.021 0.000 0.631 203 A CB -0.880 18.066 19.000 -0.090 0.000 0.814 203 A HN 0.723 nan 8.150 nan 0.000 0.446 204 H N -3.609 115.511 119.070 0.084 0.000 2.428 204 H HA -0.088 4.465 4.556 -0.005 0.000 0.296 204 H C 1.955 177.178 175.328 -0.176 0.000 1.062 204 H CA 1.194 57.248 56.048 0.010 0.000 1.350 204 H CB -0.113 29.661 29.762 0.019 0.000 1.403 204 H HN 0.671 nan 8.280 nan 0.000 0.533 205 Y N 1.674 121.946 120.300 -0.047 0.000 2.165 205 Y HA -0.234 4.313 4.550 -0.005 0.000 0.286 205 Y C 2.031 177.992 175.900 0.101 0.000 1.155 205 Y CA 1.265 59.365 58.100 0.001 0.000 1.164 205 Y CB -0.469 38.085 38.460 0.157 0.000 0.978 205 Y HN 0.085 nan 8.280 nan 0.000 0.513 206 L N -0.126 121.310 121.223 0.355 0.000 2.056 206 L HA -0.172 4.166 4.340 -0.005 0.000 0.207 206 L C 2.433 179.317 176.870 0.023 0.000 1.078 206 L CA 1.579 56.541 54.840 0.203 0.000 0.749 206 L CB -0.528 41.609 42.059 0.130 0.000 0.901 206 L HN 0.253 nan 8.230 nan 0.000 0.433 207 E N 0.179 120.373 120.200 -0.009 0.000 2.110 207 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 207 E C 2.238 178.661 176.600 -0.295 0.000 0.988 207 E CA 1.201 57.526 56.400 -0.126 0.000 0.804 207 E CB -0.120 29.639 29.700 0.098 0.000 0.745 207 E HN 0.497 nan 8.360 nan 0.000 0.458 208 A N 1.059 123.717 122.820 -0.270 0.000 2.015 208 A HA -0.104 4.214 4.320 -0.005 0.000 0.219 208 A C 2.150 179.670 177.584 -0.108 0.000 1.163 208 A CA 0.693 52.500 52.037 -0.383 0.000 0.646 208 A CB -0.476 18.314 19.000 -0.349 0.000 0.806 208 A HN 0.128 nan 8.150 nan 0.000 0.448 209 L N -1.317 119.892 121.223 -0.023 0.000 2.127 209 L HA -0.223 4.114 4.340 -0.005 0.000 0.211 209 L C 2.511 179.367 176.870 -0.022 0.000 1.089 209 L CA 1.424 56.201 54.840 -0.106 0.000 0.757 209 L CB -0.573 41.430 42.059 -0.093 0.000 0.899 209 L HN 0.553 nan 8.230 nan 0.000 0.434 210 H N -2.074 116.888 119.070 -0.179 0.000 2.415 210 H HA -0.081 4.473 4.556 -0.005 0.000 0.297 210 H C 2.171 177.387 175.328 -0.186 0.000 1.048 210 H CA 0.887 56.843 56.048 -0.154 0.000 1.365 210 H CB 0.262 29.944 29.762 -0.133 0.000 1.421 210 H HN 0.192 nan 8.280 nan 0.000 0.533 211 M N 1.909 121.401 119.600 -0.181 0.000 2.159 211 M HA -0.187 4.291 4.480 -0.005 0.000 0.263 211 M C 2.356 178.577 176.300 -0.133 0.000 1.063 211 M CA 1.668 56.798 55.300 -0.284 0.000 1.110 211 M CB -0.236 31.916 32.600 -0.745 0.000 1.374 211 M HN 0.258 nan 8.290 nan 0.000 0.411 212 Q N -1.243 118.496 119.800 -0.101 0.000 2.170 212 Q HA -0.083 4.254 4.340 -0.005 0.000 0.203 212 Q C 1.625 177.710 176.000 0.140 0.000 0.976 212 Q CA 2.115 57.922 55.803 0.006 0.000 0.858 212 Q CB -1.486 27.185 28.738 -0.112 0.000 0.907 212 Q HN 0.376 nan 8.270 nan 0.000 0.433 213 V N 1.106 121.036 119.914 0.027 0.000 2.287 213 V HA -0.297 3.820 4.120 -0.005 0.000 0.248 213 V C 2.281 178.379 176.094 0.008 0.000 1.053 213 V CA 2.332 64.634 62.300 0.002 0.000 1.027 213 V CB -0.633 31.149 31.823 -0.068 0.000 0.646 213 V HN 0.399 nan 8.190 nan 0.000 0.447 214 K N 0.141 120.538 120.400 -0.005 0.000 2.032 214 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 214 K C 2.324 178.936 176.600 0.020 0.000 1.048 214 K CA 1.552 57.836 56.287 -0.004 0.000 0.927 214 K CB -0.507 31.980 32.500 -0.021 0.000 0.712 214 K HN 0.473 nan 8.250 nan 0.000 0.441 215 A N 1.359 124.215 122.820 0.060 0.000 1.940 215 A HA -0.176 4.141 4.320 -0.005 0.000 0.219 215 A C 2.323 179.957 177.584 0.083 0.000 1.176 215 A CA 2.005 54.102 52.037 0.100 0.000 0.631 215 A CB -0.688 18.426 19.000 0.190 0.000 0.814 215 A HN 0.373 nan 8.150 nan 0.000 0.446 216 A N -0.978 121.879 122.820 0.061 0.000 1.930 216 A HA 0.005 4.322 4.320 -0.005 0.000 0.217 216 A C 2.422 179.976 177.584 -0.050 0.000 1.175 216 A CA 1.854 53.837 52.037 -0.088 0.000 0.627 216 A CB -0.685 18.213 19.000 -0.170 0.000 0.815 216 A HN 0.435 nan 8.150 nan 0.000 0.443 217 S N -0.145 115.545 115.700 -0.017 0.000 2.368 217 S HA -0.001 4.467 4.470 -0.005 0.000 0.224 217 S C 2.348 176.962 174.600 0.023 0.000 1.029 217 S CA 1.053 59.248 58.200 -0.010 0.000 0.988 217 S CB -0.457 62.739 63.200 -0.006 0.000 0.838 217 S HN 0.785 nan 8.310 nan 0.000 0.462 218 A N 1.769 124.615 122.820 0.042 0.000 1.873 218 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 218 A C 2.151 179.865 177.584 0.218 0.000 1.193 218 A CA 2.080 54.189 52.037 0.119 0.000 0.629 218 A CB -0.763 18.221 19.000 -0.027 0.000 0.826 218 A HN 0.543 nan 8.150 nan 0.000 0.447 219 M N -0.630 119.024 119.600 0.090 0.000 2.213 219 M HA -0.109 4.368 4.480 -0.005 0.000 0.263 219 M C 2.043 178.268 176.300 -0.126 0.000 1.062 219 M CA 1.649 56.951 55.300 0.004 0.000 1.105 219 M CB -0.163 32.404 32.600 -0.056 0.000 1.385 219 M HN 0.427 nan 8.290 nan 0.000 0.417 220 A N 0.096 122.864 122.820 -0.087 0.000 2.072 220 A HA 0.020 4.337 4.320 -0.005 0.000 0.216 220 A C 1.884 179.386 177.584 -0.138 0.000 1.156 220 A CA 0.691 52.655 52.037 -0.121 0.000 0.701 220 A CB -0.760 18.195 19.000 -0.075 0.000 0.816 220 A HN 0.582 nan 8.150 nan 0.000 0.458 221 I N -0.312 120.200 120.570 -0.097 0.000 2.194 221 I HA -0.286 3.881 4.170 -0.005 0.000 0.246 221 I C 2.108 178.077 176.117 -0.247 0.000 1.093 221 I CA 1.347 62.578 61.300 -0.114 0.000 1.355 221 I CB -0.142 37.844 38.000 -0.024 0.000 1.046 221 I HN 0.305 nan 8.210 nan 0.000 0.413 222 L N -0.728 120.251 121.223 -0.407 0.000 2.354 222 L HA 0.120 4.457 4.340 -0.005 0.000 0.212 222 L C 2.275 178.672 176.870 -0.788 0.000 1.091 222 L CA 0.775 55.268 54.840 -0.579 0.000 0.828 222 L CB -0.453 41.160 42.059 -0.743 0.000 0.973 222 L HN 0.233 nan 8.230 nan 0.000 0.461 223 G N -1.492 106.901 108.800 -0.678 0.000 2.986 223 G HA2 0.329 4.286 3.960 -0.005 0.000 0.213 223 G HA3 0.329 4.286 3.960 -0.005 0.000 0.213 223 G C 1.286 176.068 174.900 -0.196 0.000 1.156 223 G CA 0.635 45.291 45.100 -0.739 0.000 0.763 223 G HN 0.425 nan 8.290 nan 0.000 0.547 224 G N 0.306 109.023 108.800 -0.139 0.000 2.454 224 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.225 224 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.225 224 G C 0.360 175.250 174.900 -0.017 0.000 1.138 224 G CA 0.985 46.071 45.100 -0.024 0.000 0.667 224 G HN 1.349 nan 8.290 nan 0.000 0.512 225 K N -0.830 119.560 120.400 -0.017 0.000 2.685 225 K HA 0.564 4.881 4.320 -0.005 0.000 0.290 225 K C -1.999 174.591 176.600 -0.017 0.000 1.018 225 K CA -0.750 55.530 56.287 -0.013 0.000 0.860 225 K CB 1.163 33.672 32.500 0.015 0.000 1.498 225 K HN 0.456 nan 8.250 nan 0.000 0.390 226 N N 1.465 120.140 118.700 -0.041 0.000 2.369 226 N HA 0.428 5.165 4.740 -0.005 0.000 0.287 226 N C -2.872 172.583 175.510 -0.091 0.000 1.067 226 N CA -0.960 52.048 53.050 -0.069 0.000 0.888 226 N CB 2.030 40.442 38.487 -0.125 0.000 1.616 226 N HN 0.598 nan 8.380 nan 0.000 0.482 227 P HA 0.379 nan 4.420 nan 0.000 0.274 227 P C -1.194 176.082 177.300 -0.040 0.000 1.237 227 P CA 0.465 63.472 63.100 -0.155 0.000 0.793 227 P CB 0.240 31.747 31.700 -0.322 0.000 0.977 228 H N -1.750 117.363 119.070 0.072 0.000 3.398 228 H HA -0.089 4.464 4.556 -0.005 0.000 0.352 228 H C 0.063 175.467 175.328 0.126 0.000 1.083 228 H CA 0.252 56.364 56.048 0.108 0.000 1.109 228 H CB -2.090 27.720 29.762 0.080 0.000 1.546 228 H HN 0.585 nan 8.280 nan 0.000 0.385 229 T N -0.614 114.128 114.554 0.313 0.000 2.802 229 T HA 0.372 4.719 4.350 -0.005 0.000 0.305 229 T C 0.752 175.643 174.700 0.318 0.000 1.053 229 T CA -0.454 61.824 62.100 0.298 0.000 1.058 229 T CB 2.009 71.113 68.868 0.393 0.000 0.988 229 T HN 0.585 nan 8.240 nan 0.000 0.539 230 Q N 0.685 120.689 119.800 0.341 0.000 3.449 230 Q HA 0.363 4.700 4.340 -0.005 0.000 0.272 230 Q C -0.787 175.397 176.000 0.305 0.000 0.787 230 Q CA -0.475 55.490 55.803 0.270 0.000 0.904 230 Q CB 0.169 29.014 28.738 0.178 0.000 1.536 230 Q HN 0.874 nan 8.270 nan 0.000 0.387 231 F N -2.481 117.499 119.950 0.049 0.000 2.915 231 F HA 0.374 4.898 4.527 -0.005 0.000 0.347 231 F C 0.202 176.006 175.800 0.006 0.000 1.104 231 F CA -0.437 57.566 58.000 0.006 0.000 1.126 231 F CB 0.476 39.447 39.000 -0.047 0.000 1.145 231 F HN -0.025 nan 8.300 nan 0.000 0.541 232 T N 1.463 115.644 114.554 -0.622 0.000 2.875 232 T HA 0.725 5.072 4.350 -0.005 0.000 0.284 232 T C -0.313 174.228 174.700 -0.265 0.000 0.995 232 T CA -0.152 61.581 62.100 -0.611 0.000 1.060 232 T CB 2.065 70.538 68.868 -0.659 0.000 0.967 232 T HN 0.617 nan 8.240 nan 0.000 0.476 233 V N -0.678 119.107 119.914 -0.214 0.000 3.181 233 V HA 0.749 4.867 4.120 -0.005 0.000 0.308 233 V C -0.240 175.745 176.094 -0.182 0.000 1.214 233 V CA -1.388 60.842 62.300 -0.116 0.000 1.053 233 V CB 1.430 33.245 31.823 -0.012 0.000 1.069 233 V HN 0.812 nan 8.190 nan 0.000 0.441 234 V N 2.233 122.013 119.914 -0.224 0.000 2.599 234 V HA 0.501 4.619 4.120 -0.005 0.000 0.300 234 V C 1.674 177.514 176.094 -0.424 0.000 1.034 234 V CA 1.717 63.716 62.300 -0.503 0.000 1.115 234 V CB -0.064 31.122 31.823 -1.062 0.000 0.934 234 V HN 2.067 nan 8.190 nan 0.000 0.485 235 G N 2.755 111.330 108.800 -0.374 0.000 2.176 235 G HA2 0.141 4.098 3.960 -0.005 0.000 0.232 235 G HA3 0.141 4.098 3.960 -0.005 0.000 0.232 235 G C 0.656 175.508 174.900 -0.080 0.000 0.986 235 G CA 0.076 45.077 45.100 -0.164 0.000 0.643 235 G HN 1.976 nan 8.290 nan 0.000 0.522 236 G N -1.939 106.787 108.800 -0.124 0.000 2.350 236 G HA2 0.423 4.381 3.960 -0.005 0.000 0.085 236 G HA3 0.423 4.381 3.960 -0.005 0.000 0.085 236 G C -0.399 174.411 174.900 -0.151 0.000 1.159 236 G CA 0.530 45.565 45.100 -0.108 0.000 1.146 236 G HN 1.426 nan 8.290 nan 0.000 0.449 237 C N -0.505 118.713 119.300 -0.138 0.000 3.154 237 C HA 0.795 5.252 4.460 -0.005 0.000 0.312 237 C C 1.463 176.353 174.990 -0.166 0.000 1.349 237 C CA 0.322 59.245 59.018 -0.158 0.000 1.518 237 C CB 1.404 29.115 27.740 -0.049 0.000 1.934 237 C HN 1.363 nan 8.230 nan 0.000 0.462 238 S N -0.525 115.109 115.700 -0.110 0.000 2.540 238 S HA 0.053 4.520 4.470 -0.005 0.000 0.222 238 S C 0.206 174.716 174.600 -0.150 0.000 1.008 238 S CA 0.300 58.436 58.200 -0.105 0.000 0.939 238 S CB -0.395 62.821 63.200 0.027 0.000 0.865 238 S HN 0.704 nan 8.310 nan 0.000 0.499 239 N N 1.413 120.044 118.700 -0.115 0.000 3.245 239 N HA 0.260 4.998 4.740 -0.005 0.000 0.296 239 N C -0.022 175.425 175.510 -0.105 0.000 1.254 239 N CA -0.593 52.431 53.050 -0.043 0.000 1.190 239 N CB -0.714 37.790 38.487 0.029 0.000 1.460 239 N HN 0.319 nan 8.380 nan 0.000 0.538 240 Y N 0.220 120.541 120.300 0.035 0.000 2.241 240 Y HA -0.233 4.314 4.550 -0.005 0.000 0.286 240 Y C 2.369 178.271 175.900 0.004 0.000 1.166 240 Y CA 1.399 59.511 58.100 0.020 0.000 1.203 240 Y CB -0.111 38.361 38.460 0.021 0.000 0.977 240 Y HN 0.523 nan 8.280 nan 0.000 0.529 241 Q N -0.026 119.854 119.800 0.132 0.000 2.167 241 Q HA -0.111 4.226 4.340 -0.005 0.000 0.202 241 Q C 2.360 178.365 176.000 0.008 0.000 0.970 241 Q CA 1.230 57.071 55.803 0.064 0.000 0.855 241 Q CB -0.494 28.271 28.738 0.044 0.000 0.911 241 Q HN 0.524 nan 8.270 nan 0.000 0.438 242 G N 0.572 109.352 108.800 -0.033 0.000 2.586 242 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.215 242 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.215 242 G C 1.106 175.955 174.900 -0.085 0.000 1.128 242 G CA 0.271 45.308 45.100 -0.105 0.000 0.774 242 G HN 0.325 nan 8.290 nan 0.000 0.543 243 L N 0.956 122.166 121.223 -0.022 0.000 2.607 243 L HA 0.174 4.511 4.340 -0.005 0.000 0.228 243 L C 1.596 178.476 176.870 0.015 0.000 1.123 243 L CA 0.174 55.013 54.840 -0.002 0.000 0.890 243 L CB -0.037 42.044 42.059 0.036 0.000 1.103 243 L HN 0.221 nan 8.230 nan 0.000 0.468 244 T N -4.260 110.304 114.554 0.016 0.000 2.862 244 T HA 0.149 4.496 4.350 -0.005 0.000 0.276 244 T C 0.955 175.665 174.700 0.018 0.000 0.974 244 T CA -0.665 61.449 62.100 0.023 0.000 0.966 244 T CB 2.115 70.999 68.868 0.027 0.000 1.072 244 T HN -0.040 nan 8.240 nan 0.000 0.538 245 K N 0.106 120.519 120.400 0.021 0.000 1.984 245 K HA -0.153 4.164 4.320 -0.005 0.000 0.209 245 K C 1.503 178.118 176.600 0.025 0.000 1.046 245 K CA 1.794 58.096 56.287 0.023 0.000 0.934 245 K CB -0.369 32.143 32.500 0.021 0.000 0.717 245 K HN 0.594 nan 8.250 nan 0.000 0.438 246 D N 0.177 120.589 120.400 0.021 0.000 2.097 246 D HA -0.075 4.562 4.640 -0.005 0.000 0.197 246 D C -0.857 175.459 176.300 0.027 0.000 0.984 246 D CA 1.069 55.082 54.000 0.022 0.000 0.826 246 D CB -1.424 39.386 40.800 0.016 0.000 0.973 246 D HN 0.261 nan 8.370 nan 0.000 0.460 247 P HA -0.082 nan 4.420 nan 0.000 0.215 247 P C 1.645 178.972 177.300 0.046 0.000 1.153 247 P CA 0.861 63.972 63.100 0.017 0.000 0.853 247 P CB 0.005 31.698 31.700 -0.012 0.000 0.788 248 L N -1.585 119.663 121.223 0.043 0.000 2.240 248 L HA -0.036 4.302 4.340 -0.005 0.000 0.211 248 L C 2.412 179.358 176.870 0.127 0.000 1.106 248 L CA 1.014 55.912 54.840 0.097 0.000 0.793 248 L CB -0.933 41.163 42.059 0.062 0.000 0.927 248 L HN -0.060 nan 8.230 nan 0.000 0.446 249 A N 0.333 123.198 122.820 0.074 0.000 1.930 249 A HA -0.232 4.086 4.320 -0.005 0.000 0.217 249 A C 2.070 179.688 177.584 0.057 0.000 1.175 249 A CA 1.952 54.023 52.037 0.057 0.000 0.627 249 A CB -0.575 18.446 19.000 0.035 0.000 0.815 249 A HN 0.427 nan 8.150 nan 0.000 0.443 250 N N -1.465 117.275 118.700 0.065 0.000 2.244 250 N HA -0.171 4.566 4.740 -0.005 0.000 0.183 250 N C 1.498 177.058 175.510 0.083 0.000 1.016 250 N CA 1.581 54.665 53.050 0.057 0.000 0.866 250 N CB -0.480 38.036 38.487 0.048 0.000 0.980 250 N HN 0.531 nan 8.380 nan 0.000 0.430 251 Y N 0.367 120.656 120.300 -0.018 0.000 2.200 251 Y HA -0.078 4.469 4.550 -0.005 0.000 0.290 251 Y C 2.055 177.948 175.900 -0.011 0.000 1.137 251 Y CA 1.190 59.276 58.100 -0.022 0.000 1.163 251 Y CB -0.617 37.824 38.460 -0.031 0.000 0.988 251 Y HN 0.130 nan 8.280 nan 0.000 0.518 252 L N 0.625 121.840 121.223 -0.013 0.000 2.027 252 L HA -0.044 4.293 4.340 -0.005 0.000 0.206 252 L C 2.439 179.251 176.870 -0.098 0.000 1.074 252 L CA 2.220 57.005 54.840 -0.093 0.000 0.745 252 L CB -1.459 40.599 42.059 -0.001 0.000 0.898 252 L HN 0.237 nan 8.230 nan 0.000 0.433 253 A N -0.664 122.129 122.820 -0.045 0.000 1.933 253 A HA -0.161 4.157 4.320 -0.005 0.000 0.218 253 A C 2.261 179.813 177.584 -0.053 0.000 1.175 253 A CA 2.003 54.017 52.037 -0.038 0.000 0.628 253 A CB -0.829 18.163 19.000 -0.013 0.000 0.814 253 A HN 0.519 nan 8.150 nan 0.000 0.444 254 L N -0.721 120.460 121.223 -0.069 0.000 2.044 254 L HA -0.117 4.220 4.340 -0.005 0.000 0.205 254 L C 2.804 179.612 176.870 -0.105 0.000 1.075 254 L CA 1.360 56.158 54.840 -0.070 0.000 0.747 254 L CB -0.469 41.559 42.059 -0.052 0.000 0.903 254 L HN 0.292 nan 8.230 nan 0.000 0.435 255 S N -0.262 115.316 115.700 -0.203 0.000 2.400 255 S HA -0.196 4.272 4.470 -0.005 0.000 0.232 255 S C 1.926 176.460 174.600 -0.111 0.000 1.025 255 S CA 1.289 59.364 58.200 -0.208 0.000 0.993 255 S CB -0.155 62.823 63.200 -0.369 0.000 0.808 255 S HN 0.343 nan 8.310 nan 0.000 0.478 256 K N 0.808 121.152 120.400 -0.094 0.000 2.116 256 K HA -0.002 4.316 4.320 -0.005 0.000 0.203 256 K C 2.155 178.742 176.600 -0.023 0.000 1.052 256 K CA 0.881 57.133 56.287 -0.057 0.000 0.952 256 K CB -0.046 32.422 32.500 -0.053 0.000 0.729 256 K HN 0.427 nan 8.250 nan 0.000 0.446 257 E N 0.451 120.640 120.200 -0.017 0.000 2.047 257 E HA -0.155 4.192 4.350 -0.005 0.000 0.191 257 E C 2.025 178.652 176.600 0.046 0.000 0.987 257 E CA 1.193 57.600 56.400 0.012 0.000 0.799 257 E CB -0.021 29.679 29.700 0.000 0.000 0.752 257 E HN 0.013 nan 8.360 nan 0.000 0.449 258 V N 0.981 120.911 119.914 0.027 0.000 2.392 258 V HA -0.301 3.816 4.120 -0.005 0.000 0.249 258 V C 2.390 178.559 176.094 0.124 0.000 1.059 258 V CA 1.463 63.807 62.300 0.073 0.000 1.051 258 V CB -0.420 31.429 31.823 0.044 0.000 0.658 258 V HN 0.452 nan 8.190 nan 0.000 0.455 259 c N -0.949 117.686 118.600 0.058 0.000 2.475 259 c HA -0.119 4.448 4.570 -0.005 0.000 0.279 259 c C 2.818 176.933 174.090 0.042 0.000 1.322 259 c CA 1.089 57.444 56.329 0.044 0.000 1.734 259 c CB -0.775 41.726 42.510 -0.015 0.000 2.005 259 c HN 0.649 nan 8.230 nan 0.000 0.495 260 Q N -0.317 119.507 119.800 0.040 0.000 2.135 260 Q HA -0.258 4.080 4.340 -0.005 0.000 0.204 260 Q C 1.978 178.015 176.000 0.061 0.000 0.981 260 Q CA 1.815 57.636 55.803 0.030 0.000 0.856 260 Q CB -0.323 28.433 28.738 0.031 0.000 0.902 260 Q HN 0.691 nan 8.270 nan 0.000 0.425 261 F N -0.060 119.879 119.950 -0.017 0.000 2.234 261 F HA -0.150 4.374 4.527 -0.005 0.000 0.299 261 F C 1.860 177.680 175.800 0.033 0.000 1.087 261 F CA 0.958 58.949 58.000 -0.014 0.000 1.340 261 F CB 0.000 38.994 39.000 -0.010 0.000 1.031 261 F HN -0.097 nan 8.300 nan 0.000 0.500 262 V N 0.648 120.654 119.914 0.154 0.000 2.358 262 V HA -0.291 3.826 4.120 -0.005 0.000 0.246 262 V C 2.082 178.136 176.094 -0.066 0.000 1.047 262 V CA 2.071 64.443 62.300 0.119 0.000 1.035 262 V CB -0.705 31.210 31.823 0.153 0.000 0.658 262 V HN 0.366 nan 8.190 nan 0.000 0.452 263 N N -0.058 118.594 118.700 -0.081 0.000 2.250 263 N HA -0.100 4.637 4.740 -0.005 0.000 0.181 263 N C 1.808 177.227 175.510 -0.152 0.000 1.017 263 N CA 1.124 54.101 53.050 -0.122 0.000 0.866 263 N CB -0.048 38.382 38.487 -0.096 0.000 0.985 263 N HN 0.599 nan 8.380 nan 0.000 0.429 264 E N -0.571 119.521 120.200 -0.179 0.000 2.190 264 E HA 0.061 4.408 4.350 -0.005 0.000 0.191 264 E C 1.255 177.665 176.600 -0.317 0.000 0.978 264 E CA 0.483 56.762 56.400 -0.202 0.000 0.839 264 E CB 0.361 29.961 29.700 -0.166 0.000 0.787 264 E HN 0.323 nan 8.360 nan 0.000 0.473 265 C N -0.794 118.197 119.300 -0.514 0.000 2.403 265 C HA 0.096 4.553 4.460 -0.005 0.000 0.380 265 C C 2.216 177.064 174.990 -0.236 0.000 1.490 265 C CA -0.487 58.131 59.018 -0.667 0.000 2.457 265 C CB -0.888 25.955 27.740 -1.495 0.000 2.341 265 C HN 0.418 nan 8.230 nan 0.000 0.626 266 Y N 3.076 123.162 120.300 -0.356 0.000 2.053 266 Y HA -0.166 4.381 4.550 -0.005 0.000 0.277 266 Y C 2.207 177.878 175.900 -0.383 0.000 1.159 266 Y CA 1.581 59.526 58.100 -0.257 0.000 1.125 266 Y CB -0.946 37.421 38.460 -0.155 0.000 0.969 266 Y HN 0.158 nan 8.280 nan 0.000 0.492 267 I N 0.888 121.248 120.570 -0.349 0.000 2.127 267 I HA -0.215 3.952 4.170 -0.005 0.000 0.241 267 I C -0.313 175.643 176.117 -0.268 0.000 1.075 267 I CA 1.532 62.567 61.300 -0.441 0.000 1.334 267 I CB -2.865 34.918 38.000 -0.362 0.000 1.040 267 I HN 0.163 nan 8.210 nan 0.000 0.405 268 P HA -0.116 nan 4.420 nan 0.000 0.216 268 P C 1.156 178.447 177.300 -0.015 0.000 1.150 268 P CA 1.413 64.461 63.100 -0.087 0.000 0.837 268 P CB 0.010 31.675 31.700 -0.059 0.000 0.786 269 D N -0.944 119.481 120.400 0.041 0.000 2.117 269 D HA -0.125 4.512 4.640 -0.005 0.000 0.197 269 D C 1.820 178.171 176.300 0.086 0.000 0.987 269 D CA 0.858 54.957 54.000 0.165 0.000 0.829 269 D CB -0.845 40.180 40.800 0.375 0.000 0.961 269 D HN 0.053 nan 8.370 nan 0.000 0.460 270 L N 0.263 121.404 121.223 -0.137 0.000 2.093 270 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 270 L C 1.986 178.765 176.870 -0.152 0.000 1.085 270 L CA 1.296 55.996 54.840 -0.234 0.000 0.755 270 L CB -0.296 41.444 42.059 -0.533 0.000 0.904 270 L HN 0.012 nan 8.230 nan 0.000 0.435 271 L N -0.933 120.205 121.223 -0.142 0.000 2.109 271 L HA -0.073 4.265 4.340 -0.005 0.000 0.207 271 L C 2.658 179.494 176.870 -0.056 0.000 1.086 271 L CA 0.909 55.680 54.840 -0.115 0.000 0.760 271 L CB -0.897 41.088 42.059 -0.123 0.000 0.910 271 L HN 0.339 nan 8.230 nan 0.000 0.437 272 A N 0.018 122.841 122.820 0.004 0.000 1.858 272 A HA -0.161 4.157 4.320 -0.005 0.000 0.216 272 A C 2.339 180.032 177.584 0.181 0.000 1.190 272 A CA 1.863 53.952 52.037 0.086 0.000 0.617 272 A CB -0.942 18.152 19.000 0.156 0.000 0.827 272 A HN 0.145 nan 8.150 nan 0.000 0.443 273 V N 0.012 120.025 119.914 0.165 0.000 2.282 273 V HA -0.311 3.806 4.120 -0.005 0.000 0.249 273 V C 3.017 179.189 176.094 0.129 0.000 1.057 273 V CA 2.195 64.601 62.300 0.177 0.000 1.032 273 V CB -1.288 30.514 31.823 -0.035 0.000 0.645 273 V HN 0.630 nan 8.190 nan 0.000 0.447 274 A N 0.222 123.023 122.820 -0.031 0.000 2.067 274 A HA -0.003 4.314 4.320 -0.005 0.000 0.219 274 A C 2.345 179.939 177.584 0.017 0.000 1.158 274 A CA 1.582 53.593 52.037 -0.044 0.000 0.661 274 A CB -0.932 18.004 19.000 -0.106 0.000 0.801 274 A HN 0.553 nan 8.150 nan 0.000 0.452 275 G N -1.497 107.283 108.800 -0.034 0.000 2.422 275 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.218 275 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.218 275 G C 1.198 175.982 174.900 -0.193 0.000 1.140 275 G CA 0.928 45.932 45.100 -0.160 0.000 0.775 275 G HN 0.445 nan 8.290 nan 0.000 0.545 276 F N -1.215 118.755 119.950 0.033 0.000 2.569 276 F HA 0.319 4.843 4.527 -0.005 0.000 0.295 276 F C 1.092 176.892 175.800 -0.001 0.000 1.115 276 F CA 0.037 58.021 58.000 -0.027 0.000 1.450 276 F CB 0.219 39.163 39.000 -0.093 0.000 1.107 276 F HN 0.089 nan 8.300 nan 0.000 0.563 277 Y N -0.378 120.139 120.300 0.361 0.000 2.751 277 Y HA 0.202 4.750 4.550 -0.005 0.000 0.289 277 Y C 1.490 177.613 175.900 0.371 0.000 1.110 277 Y CA -0.519 57.846 58.100 0.442 0.000 1.251 277 Y CB -0.314 38.266 38.460 0.200 0.000 1.178 277 Y HN -0.124 nan 8.280 nan 0.000 0.540 278 K N 0.459 121.054 120.400 0.325 0.000 2.160 278 K HA -0.232 4.086 4.320 -0.005 0.000 0.206 278 K C 1.418 178.164 176.600 0.244 0.000 1.047 278 K CA 1.912 58.325 56.287 0.210 0.000 0.930 278 K CB -0.059 32.499 32.500 0.096 0.000 0.720 278 K HN 0.531 nan 8.250 nan 0.000 0.450 279 D N -0.368 120.217 120.400 0.309 0.000 2.218 279 D HA -0.204 4.434 4.640 -0.005 0.000 0.204 279 D C 1.139 177.535 176.300 0.160 0.000 0.976 279 D CA 0.895 55.019 54.000 0.207 0.000 0.853 279 D CB -0.722 40.202 40.800 0.207 0.000 0.939 279 D HN 0.293 nan 8.370 nan 0.000 0.481 280 W N 1.390 122.841 121.300 0.252 0.000 2.961 280 W HA 0.335 4.992 4.660 -0.005 0.000 0.240 280 W C 2.287 178.900 176.519 0.156 0.000 1.305 280 W CA 0.625 58.110 57.345 0.234 0.000 1.465 280 W CB -0.090 29.563 29.460 0.322 0.000 1.135 280 W HN 0.118 nan 8.180 nan 0.000 0.688 281 G N -0.460 108.486 108.800 0.243 0.000 2.744 281 G HA2 0.014 3.971 3.960 -0.005 0.000 0.211 281 G HA3 0.014 3.971 3.960 -0.005 0.000 0.211 281 G C 1.432 176.401 174.900 0.114 0.000 1.143 281 G CA 0.743 45.937 45.100 0.155 0.000 0.788 281 G HN 0.325 nan 8.290 nan 0.000 0.534 282 G N -0.137 108.704 108.800 0.068 0.000 3.651 282 G HA2 0.484 4.441 3.960 -0.005 0.000 0.279 282 G HA3 0.484 4.441 3.960 -0.005 0.000 0.279 282 G C -0.095 174.788 174.900 -0.030 0.000 1.024 282 G CA -0.322 44.794 45.100 0.026 0.000 0.813 282 G HN 0.290 nan 8.290 nan 0.000 0.518 283 I N -0.544 119.999 120.570 -0.045 0.000 2.608 283 I HA 0.576 4.743 4.170 -0.005 0.000 0.295 283 I C 0.987 177.155 176.117 0.085 0.000 1.049 283 I CA -0.512 60.725 61.300 -0.104 0.000 1.063 283 I CB 2.276 39.974 38.000 -0.504 0.000 1.248 283 I HN 0.111 nan 8.210 nan 0.000 0.424 284 G N 3.496 112.359 108.800 0.105 0.000 2.198 284 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.257 284 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.257 284 G C 0.320 175.344 174.900 0.207 0.000 1.042 284 G CA -0.030 45.189 45.100 0.199 0.000 0.791 284 G HN 1.099 nan 8.290 nan 0.000 0.502 285 G N -0.538 108.362 108.800 0.167 0.000 2.444 285 G HA2 0.784 4.741 3.960 -0.005 0.000 0.268 285 G HA3 0.784 4.741 3.960 -0.005 0.000 0.268 285 G C 0.382 175.369 174.900 0.145 0.000 1.203 285 G CA 0.854 46.069 45.100 0.192 0.000 0.835 285 G HN 1.383 nan 8.290 nan 0.000 0.543 286 T N -2.100 112.538 114.554 0.140 0.000 2.807 286 T HA 0.635 4.982 4.350 -0.005 0.000 0.277 286 T C 0.797 175.423 174.700 -0.124 0.000 1.006 286 T CA -0.178 61.928 62.100 0.011 0.000 1.006 286 T CB 1.839 70.718 68.868 0.017 0.000 1.274 286 T HN 0.249 nan 8.240 nan 0.000 0.569 287 S N 0.084 115.643 115.700 -0.235 0.000 2.593 287 S HA 0.317 4.784 4.470 -0.005 0.000 0.235 287 S C -0.011 174.380 174.600 -0.348 0.000 1.059 287 S CA -0.423 57.618 58.200 -0.264 0.000 0.953 287 S CB 0.064 63.166 63.200 -0.164 0.000 0.897 287 S HN 0.731 nan 8.310 nan 0.000 0.507 288 N N 1.136 119.559 118.700 -0.462 0.000 2.342 288 N HA 0.499 5.236 4.740 -0.005 0.000 0.293 288 N C -1.614 173.546 175.510 -0.583 0.000 1.026 288 N CA -0.230 52.601 53.050 -0.365 0.000 0.857 288 N CB 1.221 39.613 38.487 -0.157 0.000 1.256 288 N HN 0.159 nan 8.380 nan 0.000 0.484 289 Y N 0.536 120.805 120.300 -0.052 0.000 2.425 289 Y HA 0.573 5.121 4.550 -0.004 0.000 0.344 289 Y C -0.338 175.456 175.900 -0.177 0.000 0.969 289 Y CA -1.145 56.915 58.100 -0.067 0.000 1.052 289 Y CB 2.071 40.546 38.460 0.025 0.000 1.215 289 Y HN 0.368 nan 8.280 nan 0.000 0.451 290 L N 2.546 123.681 121.223 -0.146 0.000 2.401 290 L HA 1.038 5.375 4.340 -0.005 0.000 0.266 290 L C -1.371 175.273 176.870 -0.378 0.000 0.991 290 L CA -0.527 54.088 54.840 -0.374 0.000 0.818 290 L CB 1.937 43.564 42.059 -0.720 0.000 1.321 290 L HN 0.713 nan 8.230 nan 0.000 0.413 291 A N 3.628 126.254 122.820 -0.324 0.000 2.574 291 A HA 0.573 4.890 4.320 -0.005 0.000 0.297 291 A C -0.512 177.002 177.584 -0.116 0.000 1.062 291 A CA -0.485 51.378 52.037 -0.290 0.000 0.686 291 A CB 0.708 19.642 19.000 -0.110 0.000 1.285 291 A HN 0.783 nan 8.150 nan 0.000 0.403 292 F N 1.650 121.589 119.950 -0.018 0.000 2.698 292 F HA 0.396 4.920 4.527 -0.005 0.000 0.295 292 F C 1.628 177.504 175.800 0.128 0.000 1.124 292 F CA 0.817 58.844 58.000 0.045 0.000 1.426 292 F CB 0.452 39.465 39.000 0.021 0.000 1.120 292 F HN 1.106 nan 8.300 nan 0.000 0.583 293 G N 1.455 110.403 108.800 0.248 0.000 2.712 293 G HA2 -0.003 3.955 3.960 -0.005 0.000 0.686 293 G HA3 -0.003 3.955 3.960 -0.005 0.000 0.686 293 G C -1.386 173.592 174.900 0.129 0.000 1.321 293 G CA -0.812 44.373 45.100 0.141 0.000 0.813 293 G HN 0.186 nan 8.290 nan 0.000 0.599 294 E N -0.988 119.185 120.200 -0.045 0.000 2.449 294 E HA 0.743 5.090 4.350 -0.005 0.000 0.278 294 E C 0.192 176.473 176.600 -0.531 0.000 0.992 294 E CA -0.617 55.547 56.400 -0.393 0.000 0.807 294 E CB 0.622 29.892 29.700 -0.716 0.000 1.350 294 E HN 1.553 nan 8.360 nan 0.000 0.462 295 F N -0.606 119.188 119.950 -0.260 0.000 2.985 295 F HA -0.153 4.372 4.527 -0.004 0.000 0.303 295 F C 0.277 175.926 175.800 -0.252 0.000 0.976 295 F CA 0.408 58.173 58.000 -0.392 0.000 1.013 295 F CB -1.783 36.871 39.000 -0.577 0.000 1.060 295 F HN 0.411 nan 8.300 nan 0.000 0.780 296 A N 0.475 123.200 122.820 -0.158 0.000 2.351 296 A HA 0.557 4.874 4.320 -0.005 0.000 0.257 296 A C 1.358 178.904 177.584 -0.063 0.000 1.087 296 A CA 0.204 52.156 52.037 -0.141 0.000 0.798 296 A CB 0.450 19.306 19.000 -0.240 0.000 1.033 296 A HN 0.648 nan 8.150 nan 0.000 0.488 297 T N -1.821 112.717 114.554 -0.026 0.000 3.081 297 T HA 0.127 4.474 4.350 -0.005 0.000 0.255 297 T C 0.037 174.732 174.700 -0.008 0.000 1.113 297 T CA 0.880 62.978 62.100 -0.003 0.000 1.082 297 T CB -0.019 68.866 68.868 0.028 0.000 0.939 297 T HN 0.579 nan 8.240 nan 0.000 0.506 298 D N 0.616 121.005 120.400 -0.017 0.000 2.575 298 D HA 0.268 4.906 4.640 -0.005 0.000 0.250 298 D C -1.130 175.169 176.300 -0.002 0.000 1.279 298 D CA -0.407 53.589 54.000 -0.007 0.000 0.925 298 D CB 1.493 42.293 40.800 -0.000 0.000 1.261 298 D HN -0.122 nan 8.370 nan 0.000 0.567 299 D N 1.499 121.899 120.400 0.001 0.000 2.538 299 D HA -0.001 4.637 4.640 -0.005 0.000 0.231 299 D C 1.580 177.873 176.300 -0.011 0.000 1.229 299 D CA 0.169 54.177 54.000 0.013 0.000 0.828 299 D CB 0.617 41.419 40.800 0.004 0.000 1.035 299 D HN 0.385 nan 8.370 nan 0.000 0.495 300 S N -0.662 115.033 115.700 -0.008 0.000 2.447 300 S HA -0.036 4.431 4.470 -0.005 0.000 0.233 300 S C 0.994 175.581 174.600 -0.021 0.000 1.006 300 S CA 0.243 58.434 58.200 -0.014 0.000 0.957 300 S CB 0.053 63.250 63.200 -0.004 0.000 0.773 300 S HN 0.158 nan 8.310 nan 0.000 0.507 301 S N -0.764 114.926 115.700 -0.017 0.000 2.625 301 S HA 0.591 5.059 4.470 -0.005 0.000 0.271 301 S C -2.955 171.627 174.600 -0.031 0.000 1.161 301 S CA -1.249 56.932 58.200 -0.030 0.000 0.820 301 S CB 1.177 64.368 63.200 -0.015 0.000 1.137 301 S HN -0.044 nan 8.310 nan 0.000 0.470 302 P HA -0.009 nan 4.420 nan 0.000 0.216 302 P C 1.408 178.699 177.300 -0.015 0.000 1.150 302 P CA 1.420 64.461 63.100 -0.099 0.000 0.837 302 P CB -0.109 31.491 31.700 -0.167 0.000 0.786 303 S N -0.509 115.191 115.700 0.000 0.000 2.383 303 S HA -0.138 4.329 4.470 -0.005 0.000 0.229 303 S C 1.806 176.426 174.600 0.034 0.000 1.030 303 S CA 1.203 59.419 58.200 0.025 0.000 1.002 303 S CB -0.561 62.655 63.200 0.026 0.000 0.829 303 S HN 0.169 nan 8.310 nan 0.000 0.467 304 K N 0.544 120.962 120.400 0.029 0.000 2.103 304 K HA -0.038 4.279 4.320 -0.005 0.000 0.204 304 K C 1.972 178.586 176.600 0.022 0.000 1.052 304 K CA 1.168 57.468 56.287 0.023 0.000 0.945 304 K CB -0.614 31.895 32.500 0.015 0.000 0.722 304 K HN 0.537 nan 8.250 nan 0.000 0.443 305 H N 1.370 120.412 119.070 -0.047 0.000 2.289 305 H HA -0.063 4.490 4.556 -0.005 0.000 0.296 305 H C 2.054 177.368 175.328 -0.023 0.000 1.091 305 H CA 2.018 58.034 56.048 -0.054 0.000 1.274 305 H CB -0.261 29.442 29.762 -0.098 0.000 1.364 305 H HN 0.004 nan 8.280 nan 0.000 0.490 306 L N -0.347 120.934 121.223 0.098 0.000 2.081 306 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 306 L C 2.710 179.581 176.870 0.002 0.000 1.080 306 L CA 1.183 56.067 54.840 0.073 0.000 0.754 306 L CB -0.509 41.610 42.059 0.100 0.000 0.893 306 L HN 0.500 nan 8.230 nan 0.000 0.433 307 A N -0.971 121.847 122.820 -0.004 0.000 2.081 307 A HA -0.049 4.268 4.320 -0.005 0.000 0.214 307 A C 2.074 179.650 177.584 -0.014 0.000 1.158 307 A CA 1.302 53.340 52.037 0.003 0.000 0.724 307 A CB -0.320 18.689 19.000 0.016 0.000 0.826 307 A HN 0.452 nan 8.150 nan 0.000 0.463 308 T N -3.576 110.947 114.554 -0.051 0.000 3.084 308 T HA 0.266 4.614 4.350 -0.005 0.000 0.270 308 T C 0.445 175.111 174.700 -0.057 0.000 1.008 308 T CA 0.215 62.293 62.100 -0.037 0.000 0.900 308 T CB -0.154 68.699 68.868 -0.025 0.000 1.084 308 T HN 0.040 nan 8.240 nan 0.000 0.538 309 S N 2.321 117.941 115.700 -0.132 0.000 2.549 309 S HA 0.118 4.585 4.470 -0.005 0.000 0.286 309 S C 1.226 175.874 174.600 0.080 0.000 1.314 309 S CA -0.377 57.743 58.200 -0.134 0.000 1.062 309 S CB 0.973 64.036 63.200 -0.227 0.000 0.865 309 S HN 0.501 nan 8.310 nan 0.000 0.498 310 Q N 1.190 121.113 119.800 0.205 0.000 2.245 310 Q HA 0.037 4.375 4.340 -0.005 0.000 0.201 310 Q C -0.458 175.918 176.000 0.627 0.000 0.955 310 Q CA 0.775 56.799 55.803 0.369 0.000 0.870 310 Q CB 0.070 29.069 28.738 0.435 0.000 0.945 310 Q HN 0.567 nan 8.270 nan 0.000 0.461 311 F N 2.812 122.944 119.950 0.302 0.000 2.368 311 F HA 0.257 4.781 4.527 -0.005 0.000 0.362 311 F C -1.928 173.907 175.800 0.058 0.000 1.137 311 F CA -3.800 54.340 58.000 0.233 0.000 1.161 311 F CB 0.154 39.382 39.000 0.378 0.000 1.265 311 F HN -0.064 nan 8.300 nan 0.000 0.530 312 P HA 0.056 nan 4.420 nan 0.000 0.269 312 P C -0.036 177.283 177.300 0.032 0.000 1.209 312 P CA -0.048 63.082 63.100 0.050 0.000 0.776 312 P CB 0.961 32.661 31.700 -0.000 0.000 0.876 313 S N 1.215 116.939 115.700 0.040 0.000 2.655 313 S HA 0.786 5.253 4.470 -0.005 0.000 0.265 313 S C 0.458 175.074 174.600 0.027 0.000 1.240 313 S CA 0.188 58.424 58.200 0.059 0.000 0.986 313 S CB 0.522 63.793 63.200 0.118 0.000 0.985 313 S HN 0.892 nan 8.310 nan 0.000 0.562 314 G N -1.316 107.492 108.800 0.014 0.000 2.324 314 G HA2 0.442 4.399 3.960 -0.005 0.000 0.293 314 G HA3 0.442 4.399 3.960 -0.005 0.000 0.293 314 G C -1.958 172.909 174.900 -0.054 0.000 1.297 314 G CA -0.278 44.820 45.100 -0.002 0.000 0.853 314 G HN 1.399 nan 8.290 nan 0.000 0.535 315 V N 0.602 120.495 119.914 -0.034 0.000 2.567 315 V HA 0.562 4.680 4.120 -0.005 0.000 0.298 315 V C -0.308 175.790 176.094 0.008 0.000 1.047 315 V CA -0.445 61.814 62.300 -0.069 0.000 0.880 315 V CB 1.402 33.162 31.823 -0.105 0.000 1.009 315 V HN 0.723 nan 8.190 nan 0.000 0.429 316 I N 3.238 123.829 120.570 0.036 0.000 2.562 316 I HA 0.744 4.911 4.170 -0.005 0.000 0.301 316 I C -0.094 176.052 176.117 0.048 0.000 1.003 316 I CA -0.257 61.083 61.300 0.067 0.000 1.127 316 I CB 2.526 40.599 38.000 0.121 0.000 1.304 316 I HN 0.547 nan 8.210 nan 0.000 0.446 317 T N 2.553 117.124 114.554 0.028 0.000 2.952 317 T HA 0.471 4.818 4.350 -0.005 0.000 0.305 317 T C 0.369 175.056 174.700 -0.022 0.000 1.064 317 T CA -0.165 61.937 62.100 0.003 0.000 1.008 317 T CB 1.725 70.614 68.868 0.035 0.000 1.078 317 T HN 1.050 nan 8.240 nan 0.000 0.459 318 G N 2.616 111.383 108.800 -0.056 0.000 2.249 318 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.273 318 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.273 318 G C 0.572 175.408 174.900 -0.106 0.000 1.036 318 G CA 0.606 45.662 45.100 -0.073 0.000 0.824 318 G HN 0.923 nan 8.290 nan 0.000 0.504 319 R N -1.574 118.844 120.500 -0.138 0.000 4.000 319 R HA -0.210 4.128 4.340 -0.005 0.000 0.362 319 R C 0.307 176.540 176.300 -0.112 0.000 1.183 319 R CA 1.280 57.250 56.100 -0.217 0.000 1.011 319 R CB -1.351 28.694 30.300 -0.425 0.000 1.501 319 R HN 0.514 nan 8.270 nan 0.000 0.553 320 D N 1.167 121.535 120.400 -0.054 0.000 2.416 320 D HA 0.073 4.710 4.640 -0.005 0.000 0.240 320 D C 1.106 177.404 176.300 -0.003 0.000 1.250 320 D CA 0.021 54.009 54.000 -0.020 0.000 0.967 320 D CB 0.356 41.151 40.800 -0.008 0.000 1.059 320 D HN 0.276 nan 8.370 nan 0.000 0.512 321 L N 2.292 123.517 121.223 0.004 0.000 2.551 321 L HA 0.084 4.421 4.340 -0.005 0.000 0.228 321 L C 2.234 179.120 176.870 0.027 0.000 1.153 321 L CA 0.500 55.357 54.840 0.028 0.000 0.851 321 L CB 0.061 42.165 42.059 0.075 0.000 0.959 321 L HN 0.372 nan 8.230 nan 0.000 0.451 322 G N -0.045 108.767 108.800 0.019 0.000 2.920 322 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.208 322 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.208 322 G C 0.867 175.775 174.900 0.014 0.000 1.159 322 G CA -0.033 45.075 45.100 0.014 0.000 0.784 322 G HN 0.210 nan 8.290 nan 0.000 0.535 323 K N 0.757 121.168 120.400 0.018 0.000 3.146 323 K HA 0.374 4.691 4.320 -0.005 0.000 0.168 323 K C -0.641 175.976 176.600 0.029 0.000 1.075 323 K CA -0.384 55.917 56.287 0.023 0.000 0.843 323 K CB 0.899 33.414 32.500 0.024 0.000 1.002 323 K HN -0.084 nan 8.250 nan 0.000 0.597 324 V N 2.612 122.542 119.914 0.026 0.000 2.421 324 V HA 0.060 4.177 4.120 -0.005 0.000 0.271 324 V C 0.238 176.355 176.094 0.038 0.000 1.031 324 V CA -0.132 62.185 62.300 0.030 0.000 1.032 324 V CB 0.378 32.213 31.823 0.020 0.000 1.009 324 V HN 0.493 nan 8.190 nan 0.000 0.477 325 D N 3.419 123.849 120.400 0.052 0.000 2.329 325 D HA 0.226 4.863 4.640 -0.005 0.000 0.246 325 D C 0.220 176.565 176.300 0.076 0.000 1.111 325 D CA -0.305 53.739 54.000 0.073 0.000 0.941 325 D CB 0.619 41.483 40.800 0.108 0.000 1.169 325 D HN 0.444 nan 8.370 nan 0.000 0.441 326 N N -0.217 118.538 118.700 0.091 0.000 2.525 326 N HA 0.093 4.830 4.740 -0.005 0.000 0.271 326 N C -0.384 175.217 175.510 0.151 0.000 1.194 326 N CA -0.305 52.806 53.050 0.101 0.000 0.964 326 N CB 0.820 39.364 38.487 0.096 0.000 1.126 326 N HN 0.079 nan 8.380 nan 0.000 0.452 327 V N 1.510 121.516 119.914 0.154 0.000 2.521 327 V HA -0.049 4.068 4.120 -0.005 0.000 0.286 327 V C 0.469 176.737 176.094 0.289 0.000 1.034 327 V CA -0.002 62.432 62.300 0.224 0.000 1.045 327 V CB 0.497 32.459 31.823 0.232 0.000 0.974 327 V HN 0.563 nan 8.190 nan 0.000 0.480 328 D N 4.658 125.318 120.400 0.432 0.000 2.454 328 D HA 0.269 4.906 4.640 -0.005 0.000 0.225 328 D C 0.932 177.468 176.300 0.393 0.000 1.081 328 D CA -0.334 53.862 54.000 0.327 0.000 0.864 328 D CB 1.191 42.126 40.800 0.225 0.000 1.040 328 D HN 0.402 nan 8.370 nan 0.000 0.517 329 L N 2.769 124.201 121.223 0.347 0.000 2.187 329 L HA -0.051 4.286 4.340 -0.005 0.000 0.213 329 L C 2.254 179.425 176.870 0.502 0.000 1.100 329 L CA 1.294 56.399 54.840 0.440 0.000 0.765 329 L CB -0.126 42.160 42.059 0.378 0.000 0.904 329 L HN 0.490 nan 8.230 nan 0.000 0.437 330 G N -0.753 108.262 108.800 0.359 0.000 2.650 330 G HA2 0.008 3.965 3.960 -0.005 0.000 0.214 330 G HA3 0.008 3.965 3.960 -0.005 0.000 0.214 330 G C 1.459 176.522 174.900 0.272 0.000 1.136 330 G CA 0.579 45.861 45.100 0.303 0.000 0.789 330 G HN 0.446 nan 8.290 nan 0.000 0.536 331 A N -0.088 122.843 122.820 0.185 0.000 2.275 331 A HA 0.496 4.813 4.320 -0.005 0.000 0.212 331 A C 0.789 178.439 177.584 0.110 0.000 1.201 331 A CA -0.334 51.701 52.037 -0.003 0.000 0.843 331 A CB -0.008 18.738 19.000 -0.423 0.000 0.873 331 A HN 0.296 nan 8.150 nan 0.000 0.492 332 I N 1.184 121.918 120.570 0.273 0.000 2.395 332 I HA 0.382 4.549 4.170 -0.005 0.000 0.289 332 I C -0.196 175.981 176.117 0.100 0.000 1.023 332 I CA -0.397 61.069 61.300 0.277 0.000 1.350 332 I CB 0.614 38.801 38.000 0.312 0.000 1.409 332 I HN 0.498 nan 8.210 nan 0.000 0.507 333 Y N 3.332 123.603 120.300 -0.048 0.000 2.655 333 Y HA 0.681 5.230 4.550 -0.002 0.000 0.336 333 Y C -1.313 174.468 175.900 -0.198 0.000 1.154 333 Y CA -1.379 56.631 58.100 -0.150 0.000 1.055 333 Y CB 1.091 39.511 38.460 -0.067 0.000 1.295 333 Y HN 0.425 nan 8.280 nan 0.000 0.465 334 E N 1.403 121.566 120.200 -0.061 0.000 2.222 334 E HA 0.333 4.680 4.350 -0.005 0.000 0.267 334 E C -1.560 175.051 176.600 0.018 0.000 0.884 334 E CA -1.047 55.260 56.400 -0.155 0.000 0.764 334 E CB 2.051 31.627 29.700 -0.207 0.000 1.169 334 E HN 0.534 nan 8.360 nan 0.000 0.413 335 D N 1.014 121.412 120.400 -0.003 0.000 2.268 335 D HA 0.251 4.889 4.640 -0.005 0.000 0.249 335 D C 0.397 176.696 176.300 -0.003 0.000 1.008 335 D CA -0.406 53.624 54.000 0.049 0.000 0.939 335 D CB 2.131 42.989 40.800 0.096 0.000 1.170 335 D HN 0.271 nan 8.370 nan 0.000 0.468 336 V N -1.326 118.598 119.914 0.016 0.000 3.276 336 V HA 0.221 4.338 4.120 -0.005 0.000 0.319 336 V C 1.527 177.632 176.094 0.019 0.000 1.476 336 V CA -0.345 61.983 62.300 0.046 0.000 1.097 336 V CB 0.275 32.153 31.823 0.092 0.000 0.988 336 V HN 0.371 nan 8.190 nan 0.000 0.473 337 K N 0.874 121.248 120.400 -0.043 0.000 2.063 337 K HA -0.096 4.221 4.320 -0.005 0.000 0.208 337 K C 1.256 177.524 176.600 -0.553 0.000 1.048 337 K CA 2.343 58.490 56.287 -0.234 0.000 0.928 337 K CB -0.244 32.106 32.500 -0.250 0.000 0.713 337 K HN 0.626 nan 8.250 nan 0.000 0.442 338 Y N 0.196 120.354 120.300 -0.237 0.000 2.607 338 Y HA 0.301 4.849 4.550 -0.004 0.000 0.266 338 Y C -0.087 175.480 175.900 -0.554 0.000 1.178 338 Y CA -0.581 57.274 58.100 -0.409 0.000 1.226 338 Y CB 0.805 39.086 38.460 -0.298 0.000 1.144 338 Y HN -0.109 nan 8.280 nan 0.000 0.528 339 S N -1.236 114.333 115.700 -0.217 0.000 2.664 339 S HA 0.193 4.660 4.470 -0.005 0.000 0.304 339 S C -0.492 173.981 174.600 -0.213 0.000 1.099 339 S CA -0.796 57.255 58.200 -0.248 0.000 1.003 339 S CB 0.879 64.148 63.200 0.115 0.000 1.092 339 S HN 0.277 nan 8.310 nan 0.000 0.525 340 W N 2.557 123.584 121.300 -0.455 0.000 1.830 340 W HA 0.300 4.957 4.660 -0.005 0.000 0.461 340 W C -0.945 175.047 176.519 -0.879 0.000 0.613 340 W CA -0.563 56.282 57.345 -0.834 0.000 2.422 340 W CB -1.416 27.067 29.460 -1.627 0.000 1.059 340 W HN 0.538 nan 8.180 nan 0.000 0.479 341 Y N -0.015 120.291 120.300 0.009 0.000 2.602 341 Y HA 0.599 5.145 4.550 -0.006 0.000 0.342 341 Y C 0.600 176.488 175.900 -0.020 0.000 1.029 341 Y CA -1.756 56.356 58.100 0.019 0.000 1.080 341 Y CB 0.388 38.874 38.460 0.042 0.000 1.284 341 Y HN -0.082 nan 8.280 nan 0.000 0.485 342 A N 2.941 125.849 122.820 0.146 0.000 2.466 342 A HA 0.375 4.692 4.320 -0.005 0.000 0.238 342 A C -2.244 175.372 177.584 0.054 0.000 1.074 342 A CA -1.100 50.967 52.037 0.051 0.000 0.774 342 A CB -0.727 18.301 19.000 0.047 0.000 1.015 342 A HN 0.482 nan 8.150 nan 0.000 0.498 343 P HA 0.271 nan 4.420 nan 0.000 0.270 343 P C 0.737 178.051 177.300 0.022 0.000 1.223 343 P CA 1.151 64.267 63.100 0.026 0.000 0.785 343 P CB 0.598 32.303 31.700 0.010 0.000 0.923 344 G N 0.377 109.186 108.800 0.015 0.000 2.143 344 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.249 344 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.249 344 G C 0.789 175.694 174.900 0.009 0.000 0.981 344 G CA 0.067 45.171 45.100 0.007 0.000 0.665 344 G HN 0.885 nan 8.290 nan 0.000 0.528 345 G N -0.429 108.381 108.800 0.017 0.000 3.371 345 G HA2 0.415 4.372 3.960 -0.005 0.000 0.248 345 G HA3 0.415 4.372 3.960 -0.005 0.000 0.248 345 G C 0.027 174.928 174.900 0.002 0.000 1.161 345 G CA 0.280 45.385 45.100 0.008 0.000 0.796 345 G HN 0.410 nan 8.290 nan 0.000 0.539 346 D N 0.220 120.623 120.400 0.005 0.000 2.345 346 D HA 0.418 5.056 4.640 -0.005 0.000 0.247 346 D C 1.302 177.604 176.300 0.003 0.000 1.108 346 D CA 0.986 54.995 54.000 0.016 0.000 0.894 346 D CB 1.455 42.260 40.800 0.008 0.000 1.203 346 D HN 0.217 nan 8.370 nan 0.000 0.430 347 G N 1.472 110.299 108.800 0.045 0.000 2.136 347 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.242 347 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.242 347 G C 0.082 174.966 174.900 -0.026 0.000 0.989 347 G CA -0.144 44.910 45.100 -0.077 0.000 0.682 347 G HN 0.338 nan 8.290 nan 0.000 0.522 348 K N 1.266 121.692 120.400 0.044 0.000 2.310 348 K HA 0.192 4.509 4.320 -0.005 0.000 0.290 348 K C 0.605 177.222 176.600 0.029 0.000 1.077 348 K CA -0.583 55.717 56.287 0.022 0.000 0.922 348 K CB 0.434 32.925 32.500 -0.015 0.000 1.057 348 K HN 0.511 nan 8.250 nan 0.000 0.479 349 H N 4.660 123.697 119.070 -0.055 0.000 2.972 349 H HA -0.018 4.535 4.556 -0.005 0.000 0.343 349 H C -1.580 173.566 175.328 -0.303 0.000 1.054 349 H CA -0.980 54.974 56.048 -0.157 0.000 1.412 349 H CB 1.041 30.735 29.762 -0.113 0.000 1.385 349 H HN 0.233 nan 8.280 nan 0.000 0.600 350 P HA -0.186 nan 4.420 nan 0.000 0.217 350 P C 0.920 177.997 177.300 -0.372 0.000 1.148 350 P CA 1.267 63.863 63.100 -0.841 0.000 0.828 350 P CB -0.114 30.411 31.700 -1.957 0.000 0.783 351 Y N -0.064 120.211 120.300 -0.041 0.000 2.483 351 Y HA -0.131 4.416 4.550 -0.006 0.000 0.291 351 Y C 1.235 177.163 175.900 0.046 0.000 1.143 351 Y CA 0.913 59.083 58.100 0.116 0.000 1.289 351 Y CB -0.748 37.812 38.460 0.167 0.000 0.983 351 Y HN 0.076 nan 8.280 nan 0.000 0.556 352 D N -1.300 119.193 120.400 0.155 0.000 2.501 352 D HA 0.149 4.787 4.640 -0.005 0.000 0.224 352 D C 1.003 177.318 176.300 0.026 0.000 1.202 352 D CA 0.129 54.178 54.000 0.082 0.000 0.829 352 D CB -0.049 40.790 40.800 0.065 0.000 1.023 352 D HN 0.141 nan 8.370 nan 0.000 0.499 353 G N 0.735 109.528 108.800 -0.012 0.000 2.460 353 G HA2 0.179 4.136 3.960 -0.005 0.000 0.230 353 G HA3 0.179 4.136 3.960 -0.005 0.000 0.230 353 G C 0.126 175.024 174.900 -0.004 0.000 1.248 353 G CA 0.176 45.252 45.100 -0.040 0.000 0.863 353 G HN 0.060 nan 8.290 nan 0.000 0.549 354 V N 1.750 121.648 119.914 -0.027 0.000 2.525 354 V HA 0.461 4.578 4.120 -0.005 0.000 0.299 354 V C -0.055 176.016 176.094 -0.039 0.000 1.034 354 V CA -0.678 61.617 62.300 -0.008 0.000 0.863 354 V CB 2.209 34.029 31.823 -0.004 0.000 0.999 354 V HN 0.823 nan 8.190 nan 0.000 0.423 355 T N 3.031 117.601 114.554 0.027 0.000 2.977 355 T HA 0.349 4.697 4.350 -0.005 0.000 0.346 355 T C -0.735 174.078 174.700 0.188 0.000 1.140 355 T CA -0.224 61.914 62.100 0.063 0.000 1.040 355 T CB 0.436 69.390 68.868 0.144 0.000 1.046 355 T HN 0.673 nan 8.240 nan 0.000 0.494 356 D N 4.441 124.996 120.400 0.258 0.000 2.443 356 D HA 0.255 4.892 4.640 -0.005 0.000 0.281 356 D C -2.470 173.992 176.300 0.271 0.000 1.210 356 D CA -2.091 52.043 54.000 0.224 0.000 0.875 356 D CB 1.238 42.121 40.800 0.139 0.000 1.125 356 D HN 0.154 nan 8.370 nan 0.000 0.503 357 P HA 0.053 nan 4.420 nan 0.000 0.260 357 P C -0.463 176.833 177.300 -0.006 0.000 1.185 357 P CA 0.105 63.171 63.100 -0.057 0.000 0.763 357 P CB 0.460 31.914 31.700 -0.411 0.000 0.776 358 K N 3.988 124.349 120.400 -0.066 0.000 2.656 358 K HA 0.227 4.544 4.320 -0.005 0.000 0.241 358 K C -1.160 175.345 176.600 -0.159 0.000 0.967 358 K CA -0.786 55.459 56.287 -0.071 0.000 0.946 358 K CB 0.644 33.095 32.500 -0.081 0.000 1.164 358 K HN 0.312 nan 8.250 nan 0.000 0.459 359 Y N 2.857 122.970 120.300 -0.313 0.000 2.336 359 Y HA 0.012 4.560 4.550 -0.004 0.000 0.331 359 Y C 1.212 176.860 175.900 -0.420 0.000 1.211 359 Y CA 0.921 58.617 58.100 -0.674 0.000 1.346 359 Y CB 1.092 39.240 38.460 -0.520 0.000 1.271 359 Y HN 0.779 nan 8.280 nan 0.000 0.538 360 T N 1.539 115.456 114.554 -1.061 0.000 3.571 360 T HA 0.291 4.638 4.350 -0.005 0.000 0.217 360 T C -0.334 173.925 174.700 -0.736 0.000 0.925 360 T CA 0.189 61.953 62.100 -0.560 0.000 1.376 360 T CB 0.185 68.946 68.868 -0.179 0.000 1.375 360 T HN 0.648 nan 8.240 nan 0.000 0.404 361 K N -0.258 119.739 120.400 -0.671 0.000 2.642 361 K HA 0.506 4.823 4.320 -0.005 0.000 0.290 361 K C -1.860 174.676 176.600 -0.107 0.000 1.006 361 K CA -0.996 55.039 56.287 -0.420 0.000 0.869 361 K CB 1.346 33.767 32.500 -0.132 0.000 1.499 361 K HN 0.227 nan 8.250 nan 0.000 0.403 362 L N 2.845 124.102 121.223 0.057 0.000 2.540 362 L HA 0.108 4.445 4.340 -0.005 0.000 0.276 362 L C -0.392 176.558 176.870 0.133 0.000 1.212 362 L CA 1.660 56.617 54.840 0.195 0.000 0.893 362 L CB -0.457 41.701 42.059 0.164 0.000 1.138 362 L HN 0.846 nan 8.230 nan 0.000 0.491 363 D N 0.997 121.495 120.400 0.163 0.000 3.076 363 D HA -0.220 4.417 4.640 -0.005 0.000 0.218 363 D C -0.099 176.169 176.300 -0.053 0.000 1.156 363 D CA 1.203 55.200 54.000 -0.005 0.000 0.921 363 D CB -1.300 39.462 40.800 -0.063 0.000 1.113 363 D HN 0.757 nan 8.370 nan 0.000 0.418 364 D N 0.615 121.048 120.400 0.055 0.000 2.363 364 D HA -0.010 4.627 4.640 -0.005 0.000 0.263 364 D C 1.267 177.579 176.300 0.020 0.000 1.258 364 D CA 0.092 54.116 54.000 0.040 0.000 0.907 364 D CB 0.729 41.597 40.800 0.113 0.000 1.107 364 D HN -0.104 nan 8.370 nan 0.000 0.495 365 K N 3.003 123.370 120.400 -0.054 0.000 2.362 365 K HA -0.078 4.239 4.320 -0.005 0.000 0.200 365 K C 0.817 177.530 176.600 0.188 0.000 1.046 365 K CA 0.510 56.767 56.287 -0.050 0.000 0.952 365 K CB 0.204 32.627 32.500 -0.128 0.000 0.753 365 K HN 0.477 nan 8.250 nan 0.000 0.466 366 D N -0.144 120.311 120.400 0.091 0.000 2.194 366 D HA -0.038 4.599 4.640 -0.005 0.000 0.204 366 D C 0.072 176.083 176.300 -0.482 0.000 0.964 366 D CA 0.953 54.894 54.000 -0.098 0.000 0.846 366 D CB 0.276 41.040 40.800 -0.061 0.000 0.962 366 D HN 0.260 nan 8.370 nan 0.000 0.490 367 H N -0.718 118.334 119.070 -0.030 0.000 3.181 367 H HA 0.114 4.667 4.556 -0.006 0.000 0.331 367 H C -0.821 174.137 175.328 -0.616 0.000 0.988 367 H CA -0.392 55.453 56.048 -0.339 0.000 1.449 367 H CB 0.732 30.306 29.762 -0.314 0.000 1.749 367 H HN 0.073 nan 8.280 nan 0.000 0.501 368 Y N 0.784 120.555 120.300 -0.881 0.000 2.830 368 Y HA 0.540 5.086 4.550 -0.005 0.000 0.255 368 Y C -0.438 174.727 175.900 -1.225 0.000 1.130 368 Y CA -0.625 56.898 58.100 -0.962 0.000 1.217 368 Y CB 0.728 39.003 38.460 -0.309 0.000 1.296 368 Y HN 0.322 nan 8.280 nan 0.000 0.571 369 S N -0.704 113.935 115.700 -1.768 0.000 2.537 369 S HA 0.245 4.712 4.470 -0.005 0.000 0.271 369 S C -1.077 173.235 174.600 -0.479 0.000 1.148 369 S CA -0.687 56.971 58.200 -0.904 0.000 0.868 369 S CB 0.249 63.181 63.200 -0.447 0.000 1.115 369 S HN 0.419 nan 8.310 nan 0.000 0.461 370 W N 2.615 124.069 121.300 0.256 0.000 3.047 370 W HA 0.297 4.955 4.660 -0.004 0.000 0.250 370 W C 1.007 177.736 176.519 0.350 0.000 1.314 370 W CA -0.280 57.265 57.345 0.334 0.000 1.540 370 W CB 0.241 29.962 29.460 0.435 0.000 1.127 370 W HN 0.268 nan 8.180 nan 0.000 0.679 371 M N 1.065 120.888 119.600 0.372 0.000 2.249 371 M HA 0.172 4.650 4.480 -0.005 0.000 0.351 371 M C 0.508 176.914 176.300 0.176 0.000 1.180 371 M CA -0.048 55.405 55.300 0.255 0.000 1.127 371 M CB 1.246 33.930 32.600 0.141 0.000 1.546 371 M HN -0.249 nan 8.290 nan 0.000 0.461 372 K N 1.109 121.570 120.400 0.102 0.000 2.118 372 K HA 0.505 4.822 4.320 -0.005 0.000 0.240 372 K C -0.350 176.197 176.600 -0.089 0.000 1.035 372 K CA -0.406 55.868 56.287 -0.021 0.000 0.899 372 K CB 0.745 33.165 32.500 -0.133 0.000 1.085 372 K HN 0.732 nan 8.250 nan 0.000 0.498 373 A N 2.816 125.559 122.820 -0.128 0.000 2.508 373 A HA 0.373 4.690 4.320 -0.005 0.000 0.336 373 A C -2.508 174.895 177.584 -0.302 0.000 1.360 373 A CA -1.717 50.219 52.037 -0.167 0.000 0.841 373 A CB 0.248 19.195 19.000 -0.088 0.000 1.136 373 A HN 0.298 nan 8.150 nan 0.000 0.489 374 P HA 0.450 nan 4.420 nan 0.000 0.276 374 P C -0.488 176.366 177.300 -0.744 0.000 1.230 374 P CA -0.160 62.405 63.100 -0.892 0.000 0.776 374 P CB 0.851 31.511 31.700 -1.732 0.000 0.888 375 R N 2.013 122.075 120.500 -0.730 0.000 2.771 375 R HA 0.475 4.812 4.340 -0.005 0.000 0.274 375 R C -1.490 174.698 176.300 -0.187 0.000 0.987 375 R CA -0.841 55.009 56.100 -0.416 0.000 0.908 375 R CB 1.688 31.602 30.300 -0.643 0.000 1.213 375 R HN 0.499 nan 8.270 nan 0.000 0.468 376 Y N 1.695 122.033 120.300 0.063 0.000 2.332 376 Y HA 0.200 4.748 4.550 -0.003 0.000 0.326 376 Y C -0.027 175.985 175.900 0.187 0.000 0.978 376 Y CA -0.413 57.797 58.100 0.184 0.000 1.205 376 Y CB 0.906 39.485 38.460 0.197 0.000 1.131 376 Y HN 0.654 nan 8.280 nan 0.000 0.462 377 K N 4.349 124.767 120.400 0.031 0.000 3.016 377 K HA -0.247 4.070 4.320 -0.005 0.000 0.262 377 K C 0.838 177.559 176.600 0.201 0.000 1.043 377 K CA 1.006 57.343 56.287 0.083 0.000 0.761 377 K CB -1.722 30.764 32.500 -0.022 0.000 1.230 377 K HN 1.336 nan 8.250 nan 0.000 0.485 378 G N 0.071 109.081 108.800 0.351 0.000 2.143 378 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.248 378 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.248 378 G C -0.221 174.779 174.900 0.167 0.000 0.991 378 G CA 0.873 46.154 45.100 0.301 0.000 0.689 378 G HN 0.356 nan 8.290 nan 0.000 0.522 379 K N 0.043 120.536 120.400 0.155 0.000 2.378 379 K HA 0.708 5.025 4.320 -0.005 0.000 0.252 379 K C 0.391 177.074 176.600 0.138 0.000 0.931 379 K CA -0.252 56.108 56.287 0.122 0.000 0.794 379 K CB 2.107 34.680 32.500 0.122 0.000 1.181 379 K HN 0.510 nan 8.250 nan 0.000 0.425 380 A N 3.861 126.735 122.820 0.090 0.000 2.462 380 A HA 0.296 4.613 4.320 -0.005 0.000 0.243 380 A C -0.204 177.449 177.584 0.115 0.000 1.076 380 A CA 0.185 52.290 52.037 0.114 0.000 0.773 380 A CB 0.118 19.145 19.000 0.046 0.000 1.010 380 A HN 0.548 nan 8.150 nan 0.000 0.493 381 M N 1.938 121.658 119.600 0.200 0.000 2.321 381 M HA 0.308 4.785 4.480 -0.005 0.000 0.315 381 M C -0.098 176.213 176.300 0.019 0.000 1.052 381 M CA -0.273 55.030 55.300 0.006 0.000 0.936 381 M CB 1.501 33.954 32.600 -0.244 0.000 1.639 381 M HN 0.941 nan 8.290 nan 0.000 0.433 382 E N 2.842 123.003 120.200 -0.064 0.000 2.283 382 E HA 0.549 4.896 4.350 -0.005 0.000 0.278 382 E C -1.134 175.499 176.600 0.054 0.000 1.027 382 E CA -0.634 55.809 56.400 0.072 0.000 0.843 382 E CB 1.262 31.014 29.700 0.086 0.000 1.062 382 E HN 0.551 nan 8.360 nan 0.000 0.401 383 V N 0.871 120.842 119.914 0.095 0.000 3.102 383 V HA 0.991 5.108 4.120 -0.005 0.000 0.312 383 V C 0.253 176.400 176.094 0.087 0.000 1.135 383 V CA 0.219 62.517 62.300 -0.003 0.000 1.022 383 V CB 1.025 32.727 31.823 -0.202 0.000 1.056 383 V HN 1.058 nan 8.190 nan 0.000 0.436 384 G N 2.333 111.159 108.800 0.044 0.000 2.352 384 G HA2 0.053 4.010 3.960 -0.005 0.000 0.324 384 G HA3 0.053 4.010 3.960 -0.005 0.000 0.324 384 G C -2.689 172.247 174.900 0.060 0.000 1.249 384 G CA 0.059 45.195 45.100 0.061 0.000 1.053 384 G HN 0.669 nan 8.290 nan 0.000 0.492 385 P HA 0.038 nan 4.420 nan 0.000 0.216 385 P C 2.271 179.546 177.300 -0.042 0.000 1.153 385 P CA 1.320 64.445 63.100 0.042 0.000 0.848 385 P CB 0.069 31.748 31.700 -0.035 0.000 0.787 386 L N -0.174 121.001 121.223 -0.080 0.000 2.042 386 L HA -0.144 4.194 4.340 -0.005 0.000 0.210 386 L C 2.229 178.984 176.870 -0.192 0.000 1.076 386 L CA 2.140 56.871 54.840 -0.181 0.000 0.749 386 L CB -1.529 40.483 42.059 -0.078 0.000 0.893 386 L HN -0.107 nan 8.230 nan 0.000 0.432 387 A N -0.601 122.229 122.820 0.016 0.000 1.873 387 A HA -0.196 4.122 4.320 -0.005 0.000 0.215 387 A C 2.429 179.978 177.584 -0.057 0.000 1.186 387 A CA 1.642 53.715 52.037 0.060 0.000 0.616 387 A CB -0.554 18.562 19.000 0.193 0.000 0.823 387 A HN 0.469 nan 8.150 nan 0.000 0.442 388 R N -0.962 119.506 120.500 -0.054 0.000 2.105 388 R HA -0.110 4.227 4.340 -0.005 0.000 0.239 388 R C 2.232 178.324 176.300 -0.347 0.000 1.135 388 R CA 1.872 57.898 56.100 -0.123 0.000 0.967 388 R CB -0.670 29.647 30.300 0.028 0.000 0.861 388 R HN 0.540 nan 8.270 nan 0.000 0.442 389 T N 0.337 114.720 114.554 -0.286 0.000 2.777 389 T HA -0.079 4.268 4.350 -0.005 0.000 0.266 389 T C 1.477 175.986 174.700 -0.320 0.000 1.040 389 T CA 1.144 63.043 62.100 -0.336 0.000 1.141 389 T CB -0.197 68.520 68.868 -0.252 0.000 0.868 389 T HN 0.163 nan 8.240 nan 0.000 0.444 390 F N 0.821 120.590 119.950 -0.302 0.000 2.113 390 F HA 0.034 4.558 4.527 -0.004 0.000 0.297 390 F C 2.199 177.912 175.800 -0.144 0.000 1.103 390 F CA 0.642 58.488 58.000 -0.257 0.000 1.248 390 F CB -0.279 38.430 39.000 -0.485 0.000 0.999 390 F HN 0.077 nan 8.300 nan 0.000 0.475 391 I N 0.066 120.648 120.570 0.019 0.000 2.118 391 I HA -0.390 3.777 4.170 -0.005 0.000 0.241 391 I C 2.705 178.764 176.117 -0.096 0.000 1.070 391 I CA 1.413 62.693 61.300 -0.035 0.000 1.327 391 I CB -0.892 37.070 38.000 -0.064 0.000 1.034 391 I HN 0.118 nan 8.210 nan 0.000 0.405 392 A N 0.009 122.669 122.820 -0.268 0.000 1.877 392 A HA -0.295 4.022 4.320 -0.005 0.000 0.216 392 A C 2.316 179.829 177.584 -0.118 0.000 1.186 392 A CA 1.673 53.500 52.037 -0.350 0.000 0.620 392 A CB -1.213 17.152 19.000 -1.058 0.000 0.822 392 A HN 0.507 nan 8.150 nan 0.000 0.443 393 Y N 0.569 120.765 120.300 -0.173 0.000 2.193 393 Y HA -0.178 4.369 4.550 -0.005 0.000 0.285 393 Y C 2.622 178.517 175.900 -0.009 0.000 1.166 393 Y CA 1.328 59.403 58.100 -0.041 0.000 1.181 393 Y CB -0.355 38.089 38.460 -0.026 0.000 0.976 393 Y HN 0.315 nan 8.280 nan 0.000 0.520 394 A N -0.445 122.408 122.820 0.055 0.000 2.016 394 A HA -0.073 4.245 4.320 -0.005 0.000 0.217 394 A C 2.007 179.558 177.584 -0.054 0.000 1.162 394 A CA 1.221 53.258 52.037 -0.000 0.000 0.662 394 A CB -0.307 18.726 19.000 0.055 0.000 0.812 394 A HN 0.442 nan 8.150 nan 0.000 0.450 395 K N -1.076 119.292 120.400 -0.054 0.000 2.444 395 K HA 0.213 4.530 4.320 -0.005 0.000 0.193 395 K C 0.918 177.482 176.600 -0.060 0.000 1.024 395 K CA 0.432 56.691 56.287 -0.047 0.000 1.077 395 K CB 0.043 32.522 32.500 -0.034 0.000 0.833 395 K HN 0.584 nan 8.250 nan 0.000 0.517 396 G N 2.164 110.902 108.800 -0.102 0.000 2.160 396 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.251 396 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.251 396 G C -0.051 174.824 174.900 -0.041 0.000 1.008 396 G CA -0.016 45.022 45.100 -0.103 0.000 0.724 396 G HN 0.360 nan 8.290 nan 0.000 0.514 397 Q N 0.014 119.808 119.800 -0.009 0.000 2.239 397 Q HA 0.079 4.416 4.340 -0.005 0.000 0.286 397 Q C -0.839 175.211 176.000 0.084 0.000 1.102 397 Q CA -0.544 55.293 55.803 0.056 0.000 0.936 397 Q CB 0.841 29.628 28.738 0.083 0.000 1.127 397 Q HN 0.265 nan 8.270 nan 0.000 0.380 398 P HA -0.130 nan 4.420 nan 0.000 0.217 398 P C 0.364 177.682 177.300 0.030 0.000 1.150 398 P CA 0.964 64.082 63.100 0.029 0.000 0.832 398 P CB 0.374 32.082 31.700 0.014 0.000 0.787 399 D N -1.487 118.939 120.400 0.043 0.000 2.097 399 D HA -0.100 4.537 4.640 -0.005 0.000 0.197 399 D C 1.761 178.001 176.300 -0.099 0.000 0.984 399 D CA 1.134 55.104 54.000 -0.050 0.000 0.826 399 D CB -0.796 39.955 40.800 -0.082 0.000 0.973 399 D HN 0.138 nan 8.370 nan 0.000 0.460 400 F N 1.212 121.115 119.950 -0.077 0.000 2.146 400 F HA -0.069 4.455 4.527 -0.004 0.000 0.298 400 F C 2.374 178.199 175.800 0.042 0.000 1.096 400 F CA 0.962 58.922 58.000 -0.066 0.000 1.275 400 F CB -0.163 38.785 39.000 -0.087 0.000 1.008 400 F HN -0.140 nan 8.300 nan 0.000 0.480 401 K N 1.082 121.619 120.400 0.230 0.000 2.044 401 K HA -0.298 4.019 4.320 -0.005 0.000 0.210 401 K C 2.222 178.898 176.600 0.127 0.000 1.049 401 K CA 2.010 58.396 56.287 0.165 0.000 0.927 401 K CB -0.268 32.223 32.500 -0.014 0.000 0.713 401 K HN 0.163 nan 8.250 nan 0.000 0.443 402 K N 0.219 120.641 120.400 0.037 0.000 2.002 402 K HA -0.122 4.195 4.320 -0.005 0.000 0.209 402 K C 1.940 178.517 176.600 -0.038 0.000 1.048 402 K CA 1.749 58.029 56.287 -0.012 0.000 0.930 402 K CB 0.006 32.478 32.500 -0.047 0.000 0.714 402 K HN 0.078 nan 8.250 nan 0.000 0.438 403 V N 0.613 120.475 119.914 -0.087 0.000 2.379 403 V HA -0.186 3.931 4.120 -0.005 0.000 0.245 403 V C 2.337 178.350 176.094 -0.134 0.000 1.044 403 V CA 1.293 63.505 62.300 -0.146 0.000 1.036 403 V CB -0.095 31.581 31.823 -0.245 0.000 0.664 403 V HN 0.158 nan 8.190 nan 0.000 0.453 404 V N 0.440 120.296 119.914 -0.097 0.000 2.282 404 V HA -0.313 3.804 4.120 -0.005 0.000 0.249 404 V C 2.321 178.339 176.094 -0.127 0.000 1.057 404 V CA 2.412 64.611 62.300 -0.168 0.000 1.032 404 V CB -0.712 30.947 31.823 -0.274 0.000 0.645 404 V HN 0.547 nan 8.190 nan 0.000 0.447 405 D N -0.855 119.549 120.400 0.006 0.000 2.178 405 D HA -0.158 4.480 4.640 -0.005 0.000 0.201 405 D C 2.038 178.315 176.300 -0.040 0.000 0.980 405 D CA 1.013 55.024 54.000 0.018 0.000 0.842 405 D CB -0.261 40.586 40.800 0.079 0.000 0.948 405 D HN 0.301 nan 8.370 nan 0.000 0.472 406 M N 0.628 120.189 119.600 -0.064 0.000 2.099 406 M HA -0.129 4.348 4.480 -0.005 0.000 0.262 406 M C 1.901 178.138 176.300 -0.105 0.000 1.067 406 M CA 1.107 56.357 55.300 -0.084 0.000 1.124 406 M CB -0.340 32.199 32.600 -0.102 0.000 1.353 406 M HN -0.138 nan 8.290 nan 0.000 0.410 407 V N 1.288 121.122 119.914 -0.133 0.000 2.307 407 V HA -0.288 3.829 4.120 -0.005 0.000 0.245 407 V C 2.638 178.653 176.094 -0.131 0.000 1.045 407 V CA 1.572 63.781 62.300 -0.151 0.000 1.024 407 V CB -0.860 30.848 31.823 -0.191 0.000 0.651 407 V HN 0.493 nan 8.190 nan 0.000 0.449 408 L N 0.569 121.714 121.223 -0.130 0.000 2.127 408 L HA -0.135 4.202 4.340 -0.005 0.000 0.211 408 L C 2.563 179.388 176.870 -0.075 0.000 1.089 408 L CA 1.697 56.474 54.840 -0.105 0.000 0.757 408 L CB -1.124 40.874 42.059 -0.101 0.000 0.899 408 L HN 0.494 nan 8.230 nan 0.000 0.434 409 G N -0.403 108.356 108.800 -0.069 0.000 2.403 409 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.216 409 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.216 409 G C 1.699 176.560 174.900 -0.065 0.000 1.154 409 G CA 0.141 45.207 45.100 -0.057 0.000 0.784 409 G HN 0.122 nan 8.290 nan 0.000 0.538 410 K N 0.247 120.599 120.400 -0.080 0.000 2.097 410 K HA 0.109 4.426 4.320 -0.005 0.000 0.205 410 K C 2.346 178.894 176.600 -0.087 0.000 1.050 410 K CA 0.597 56.833 56.287 -0.086 0.000 0.938 410 K CB -0.342 32.098 32.500 -0.100 0.000 0.718 410 K HN 0.355 nan 8.250 nan 0.000 0.442 411 L N 0.037 121.208 121.223 -0.087 0.000 2.416 411 L HA 0.071 4.408 4.340 -0.005 0.000 0.216 411 L C 0.430 177.262 176.870 -0.064 0.000 1.098 411 L CA -0.027 54.765 54.840 -0.081 0.000 0.840 411 L CB -0.027 41.983 42.059 -0.080 0.000 0.981 411 L HN -0.035 nan 8.230 nan 0.000 0.462 412 S N 0.094 115.760 115.700 -0.057 0.000 3.783 412 S HA -0.102 4.365 4.470 -0.005 0.000 0.360 412 S C -0.175 174.406 174.600 -0.032 0.000 1.006 412 S CA 0.579 58.754 58.200 -0.042 0.000 1.115 412 S CB -1.299 61.875 63.200 -0.042 0.000 0.893 412 S HN 0.358 nan 8.310 nan 0.000 0.475 413 V N -1.657 118.237 119.914 -0.034 0.000 2.962 413 V HA 0.970 5.087 4.120 -0.005 0.000 0.313 413 V C -2.410 173.672 176.094 -0.021 0.000 1.099 413 V CA -2.289 59.999 62.300 -0.021 0.000 0.971 413 V CB 2.095 33.907 31.823 -0.018 0.000 1.028 413 V HN 0.073 nan 8.190 nan 0.000 0.430 414 P HA 0.335 nan 4.420 nan 0.000 0.274 414 P C 0.753 178.049 177.300 -0.007 0.000 1.237 414 P CA 0.221 63.326 63.100 0.009 0.000 0.793 414 P CB 1.520 33.238 31.700 0.031 0.000 0.977 415 A N 1.885 124.702 122.820 -0.005 0.000 1.940 415 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 415 A C 2.038 179.631 177.584 0.015 0.000 1.176 415 A CA 2.604 54.610 52.037 -0.051 0.000 0.631 415 A CB -2.111 16.881 19.000 -0.013 0.000 0.814 415 A HN 0.709 nan 8.150 nan 0.000 0.446 416 T N -2.022 112.586 114.554 0.090 0.000 2.897 416 T HA -0.004 4.343 4.350 -0.005 0.000 0.271 416 T C 1.720 176.516 174.700 0.160 0.000 1.084 416 T CA 1.498 63.707 62.100 0.182 0.000 1.123 416 T CB -0.586 68.387 68.868 0.174 0.000 0.865 416 T HN 0.678 nan 8.240 nan 0.000 0.496 417 A N 1.082 123.945 122.820 0.072 0.000 2.178 417 A HA 0.244 4.562 4.320 -0.005 0.000 0.218 417 A C 2.275 179.884 177.584 0.041 0.000 1.157 417 A CA 0.780 52.853 52.037 0.060 0.000 0.689 417 A CB -0.773 18.241 19.000 0.023 0.000 0.787 417 A HN 0.607 nan 8.150 nan 0.000 0.465 418 L N -0.633 120.573 121.223 -0.029 0.000 2.492 418 L HA -0.001 4.336 4.340 -0.005 0.000 0.223 418 L C 0.406 177.297 176.870 0.034 0.000 1.132 418 L CA 0.056 54.824 54.840 -0.120 0.000 0.850 418 L CB -0.326 41.484 42.059 -0.415 0.000 0.966 418 L HN 0.405 nan 8.230 nan 0.000 0.454 419 H N 1.068 120.345 119.070 0.345 0.000 2.998 419 H HA 0.270 4.823 4.556 -0.004 0.000 0.241 419 H C 0.080 175.538 175.328 0.216 0.000 1.852 419 H CA 0.194 56.448 56.048 0.343 0.000 1.419 419 H CB -0.216 29.689 29.762 0.238 0.000 1.793 419 H HN 0.222 nan 8.280 nan 0.000 0.553 420 S N -0.689 115.170 115.700 0.265 0.000 2.611 420 S HA 0.073 4.540 4.470 -0.005 0.000 0.270 420 S C 0.834 175.547 174.600 0.188 0.000 1.131 420 S CA -0.728 57.600 58.200 0.215 0.000 0.826 420 S CB 1.230 64.544 63.200 0.191 0.000 1.095 420 S HN 0.156 nan 8.310 nan 0.000 0.461 421 T N 1.182 115.895 114.554 0.265 0.000 2.803 421 T HA -0.078 4.270 4.350 -0.005 0.000 0.269 421 T C 1.694 176.549 174.700 0.258 0.000 1.052 421 T CA 1.830 64.111 62.100 0.301 0.000 1.136 421 T CB -0.548 68.658 68.868 0.563 0.000 0.864 421 T HN 0.499 nan 8.240 nan 0.000 0.467 422 L N 1.359 122.739 121.223 0.261 0.000 1.994 422 L HA 0.103 4.440 4.340 -0.005 0.000 0.208 422 L C 2.625 179.501 176.870 0.011 0.000 1.071 422 L CA 2.080 56.986 54.840 0.111 0.000 0.745 422 L CB -1.348 40.797 42.059 0.145 0.000 0.892 422 L HN 0.286 nan 8.230 nan 0.000 0.431 423 G N -1.067 107.739 108.800 0.010 0.000 2.459 423 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.217 423 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.217 423 G C 1.830 176.659 174.900 -0.119 0.000 1.183 423 G CA 0.903 45.947 45.100 -0.094 0.000 0.776 423 G HN 0.371 nan 8.290 nan 0.000 0.552 424 R N -0.328 120.138 120.500 -0.056 0.000 2.096 424 R HA -0.117 4.220 4.340 -0.005 0.000 0.240 424 R C 2.811 179.074 176.300 -0.062 0.000 1.139 424 R CA 2.104 58.150 56.100 -0.091 0.000 0.952 424 R CB -0.529 29.683 30.300 -0.147 0.000 0.854 424 R HN 0.383 nan 8.270 nan 0.000 0.436 425 T N 0.013 114.582 114.554 0.025 0.000 2.788 425 T HA -0.099 4.249 4.350 -0.005 0.000 0.268 425 T C 1.743 176.424 174.700 -0.031 0.000 1.044 425 T CA 1.282 63.436 62.100 0.090 0.000 1.139 425 T CB -0.195 68.757 68.868 0.140 0.000 0.867 425 T HN 0.432 nan 8.240 nan 0.000 0.454 426 A N 1.270 124.022 122.820 -0.114 0.000 1.968 426 A HA 0.372 4.689 4.320 -0.005 0.000 0.217 426 A C 2.642 180.095 177.584 -0.218 0.000 1.169 426 A CA 1.399 53.323 52.037 -0.190 0.000 0.638 426 A CB -0.971 17.909 19.000 -0.200 0.000 0.812 426 A HN 0.475 nan 8.150 nan 0.000 0.446 427 A N 0.220 122.914 122.820 -0.211 0.000 1.908 427 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 427 A C 2.227 179.714 177.584 -0.160 0.000 1.181 427 A CA 1.923 53.836 52.037 -0.206 0.000 0.627 427 A CB -0.535 18.326 19.000 -0.232 0.000 0.818 427 A HN 0.570 nan 8.150 nan 0.000 0.445 428 R N -0.689 119.705 120.500 -0.178 0.000 2.091 428 R HA -0.121 4.216 4.340 -0.005 0.000 0.238 428 R C 2.245 178.425 176.300 -0.201 0.000 1.136 428 R CA 1.763 57.699 56.100 -0.273 0.000 0.959 428 R CB -0.712 29.416 30.300 -0.287 0.000 0.856 428 R HN 0.455 nan 8.270 nan 0.000 0.437 429 G N 0.764 109.421 108.800 -0.239 0.000 2.408 429 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.217 429 G HA3 -0.199 3.759 3.960 -0.005 0.000 0.217 429 G C 1.484 176.154 174.900 -0.384 0.000 1.150 429 G CA 0.744 45.526 45.100 -0.530 0.000 0.776 429 G HN 0.274 nan 8.290 nan 0.000 0.542 430 I N 1.501 121.894 120.570 -0.294 0.000 2.118 430 I HA -0.260 3.907 4.170 -0.005 0.000 0.241 430 I C 2.982 178.946 176.117 -0.254 0.000 1.070 430 I CA 2.016 63.149 61.300 -0.277 0.000 1.327 430 I CB -0.259 37.595 38.000 -0.244 0.000 1.034 430 I HN 0.496 nan 8.210 nan 0.000 0.405 431 E N 0.209 120.349 120.200 -0.100 0.000 2.208 431 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 431 E C 1.848 178.578 176.600 0.216 0.000 0.988 431 E CA 1.541 57.964 56.400 0.039 0.000 0.828 431 E CB -0.475 29.459 29.700 0.390 0.000 0.763 431 E HN 0.363 nan 8.360 nan 0.000 0.478 432 T N 1.263 115.955 114.554 0.231 0.000 2.720 432 T HA -0.148 4.200 4.350 -0.005 0.000 0.268 432 T C 2.057 176.797 174.700 0.067 0.000 1.037 432 T CA 1.548 63.805 62.100 0.262 0.000 1.144 432 T CB -0.314 68.735 68.868 0.302 0.000 0.864 432 T HN 0.422 nan 8.240 nan 0.000 0.444 433 A N 0.978 123.744 122.820 -0.089 0.000 1.902 433 A HA -0.006 4.311 4.320 -0.005 0.000 0.217 433 A C 2.285 179.780 177.584 -0.149 0.000 1.181 433 A CA 1.227 53.174 52.037 -0.150 0.000 0.623 433 A CB -0.721 18.140 19.000 -0.231 0.000 0.818 433 A HN 0.516 nan 8.150 nan 0.000 0.443 434 I N -0.767 119.694 120.570 -0.180 0.000 2.286 434 I HA -0.169 3.998 4.170 -0.005 0.000 0.245 434 I C 2.349 178.421 176.117 -0.075 0.000 1.104 434 I CA 0.736 61.917 61.300 -0.197 0.000 1.397 434 I CB -0.230 37.508 38.000 -0.437 0.000 1.072 434 I HN 0.142 nan 8.210 nan 0.000 0.417 435 V N 0.135 120.090 119.914 0.068 0.000 2.255 435 V HA -0.393 3.724 4.120 -0.005 0.000 0.247 435 V C 2.625 178.630 176.094 -0.148 0.000 1.051 435 V CA 2.102 64.385 62.300 -0.028 0.000 1.018 435 V CB -0.668 31.206 31.823 0.085 0.000 0.641 435 V HN 0.582 nan 8.190 nan 0.000 0.445 436 c N 0.147 118.703 118.600 -0.073 0.000 2.385 436 c HA -0.244 4.323 4.570 -0.005 0.000 0.275 436 c C 3.021 177.006 174.090 -0.175 0.000 1.207 436 c CA 1.158 57.429 56.329 -0.098 0.000 1.760 436 c CB -1.361 41.116 42.510 -0.055 0.000 2.051 436 c HN 0.664 nan 8.230 nan 0.000 0.467 437 A N -0.320 122.378 122.820 -0.202 0.000 2.121 437 A HA -0.112 4.206 4.320 -0.005 0.000 0.218 437 A C 1.848 179.229 177.584 -0.339 0.000 1.154 437 A CA 1.440 53.340 52.037 -0.229 0.000 0.679 437 A CB -0.439 18.439 19.000 -0.205 0.000 0.795 437 A HN 0.791 nan 8.150 nan 0.000 0.458 438 N N -1.137 117.249 118.700 -0.524 0.000 2.294 438 N HA 0.051 4.788 4.740 -0.005 0.000 0.186 438 N C 1.312 176.265 175.510 -0.929 0.000 1.107 438 N CA 0.142 52.631 53.050 -0.935 0.000 0.884 438 N CB 0.002 37.498 38.487 -1.652 0.000 1.030 438 N HN 0.278 nan 8.380 nan 0.000 0.482 439 M N 1.445 120.749 119.600 -0.493 0.000 2.088 439 M HA -0.193 4.284 4.480 -0.005 0.000 0.256 439 M C 2.109 178.349 176.300 -0.101 0.000 1.071 439 M CA 1.550 56.753 55.300 -0.161 0.000 1.097 439 M CB -1.117 31.418 32.600 -0.108 0.000 1.315 439 M HN 0.225 nan 8.290 nan 0.000 0.406 440 E N 0.400 120.509 120.200 -0.150 0.000 2.077 440 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 440 E C 2.129 178.692 176.600 -0.062 0.000 0.989 440 E CA 1.425 57.775 56.400 -0.083 0.000 0.800 440 E CB -0.029 29.617 29.700 -0.090 0.000 0.746 440 E HN 0.441 nan 8.360 nan 0.000 0.452 441 K N -0.190 120.118 120.400 -0.153 0.000 2.063 441 K HA -0.175 4.142 4.320 -0.005 0.000 0.208 441 K C 1.869 178.489 176.600 0.035 0.000 1.048 441 K CA 1.567 57.787 56.287 -0.111 0.000 0.928 441 K CB -0.173 32.189 32.500 -0.230 0.000 0.713 441 K HN 0.254 nan 8.250 nan 0.000 0.442 442 W N 1.036 122.320 121.300 -0.026 0.000 2.418 442 W HA -0.018 4.639 4.660 -0.005 0.000 0.292 442 W C 1.969 178.501 176.519 0.022 0.000 1.213 442 W CA 0.409 57.747 57.345 -0.012 0.000 1.283 442 W CB -0.674 28.762 29.460 -0.040 0.000 1.119 442 W HN 0.066 nan 8.180 nan 0.000 0.542 443 I N 0.341 121.074 120.570 0.272 0.000 2.226 443 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 443 I C 2.492 178.692 176.117 0.138 0.000 1.100 443 I CA 1.557 62.987 61.300 0.216 0.000 1.374 443 I CB -0.499 37.627 38.000 0.211 0.000 1.057 443 I HN -0.141 nan 8.210 nan 0.000 0.413 444 K N 1.080 121.542 120.400 0.104 0.000 2.097 444 K HA -0.240 4.077 4.320 -0.005 0.000 0.205 444 K C 2.099 178.745 176.600 0.076 0.000 1.050 444 K CA 1.463 57.793 56.287 0.071 0.000 0.938 444 K CB -0.073 32.453 32.500 0.043 0.000 0.718 444 K HN 0.247 nan 8.250 nan 0.000 0.442 445 E N 0.363 120.625 120.200 0.102 0.000 2.097 445 E HA -0.266 4.081 4.350 -0.005 0.000 0.196 445 E C 1.951 178.596 176.600 0.075 0.000 1.000 445 E CA 1.617 58.075 56.400 0.096 0.000 0.804 445 E CB -0.053 29.730 29.700 0.139 0.000 0.740 445 E HN 0.409 nan 8.360 nan 0.000 0.454 446 M N -0.466 119.181 119.600 0.079 0.000 2.357 446 M HA 0.043 4.520 4.480 -0.005 0.000 0.266 446 M C 2.169 178.493 176.300 0.039 0.000 1.095 446 M CA 1.155 56.484 55.300 0.048 0.000 1.156 446 M CB 0.106 32.726 32.600 0.033 0.000 1.365 446 M HN 0.185 nan 8.290 nan 0.000 0.447 447 A N 0.727 123.576 122.820 0.048 0.000 1.908 447 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 447 A C 1.602 179.208 177.584 0.037 0.000 1.181 447 A CA 2.280 54.342 52.037 0.041 0.000 0.627 447 A CB -0.915 18.113 19.000 0.048 0.000 0.818 447 A HN 0.529 nan 8.150 nan 0.000 0.445 448 D N -0.888 119.536 120.400 0.040 0.000 2.097 448 D HA -0.083 4.554 4.640 -0.005 0.000 0.197 448 D C 2.292 178.613 176.300 0.034 0.000 0.984 448 D CA 1.533 55.554 54.000 0.035 0.000 0.826 448 D CB -0.434 40.387 40.800 0.035 0.000 0.973 448 D HN 0.372 nan 8.370 nan 0.000 0.460 449 S N -0.477 115.245 115.700 0.036 0.000 2.368 449 S HA -0.093 4.374 4.470 -0.005 0.000 0.225 449 S C 1.998 176.619 174.600 0.035 0.000 1.030 449 S CA 1.701 59.921 58.200 0.034 0.000 0.999 449 S CB -0.421 62.799 63.200 0.033 0.000 0.844 449 S HN 0.331 nan 8.310 nan 0.000 0.459 450 G N -0.280 108.542 108.800 0.036 0.000 2.623 450 G HA2 0.268 4.225 3.960 -0.005 0.000 0.214 450 G HA3 0.268 4.225 3.960 -0.005 0.000 0.214 450 G C 1.422 176.349 174.900 0.044 0.000 1.138 450 G CA 0.647 45.772 45.100 0.042 0.000 0.794 450 G HN 0.613 nan 8.290 nan 0.000 0.535 451 A N 0.738 123.580 122.820 0.036 0.000 1.975 451 A HA 0.188 4.506 4.320 -0.005 0.000 0.215 451 A C 2.315 179.917 177.584 0.030 0.000 1.170 451 A CA 1.343 53.399 52.037 0.032 0.000 0.656 451 A CB -0.081 18.935 19.000 0.028 0.000 0.821 451 A HN 0.148 nan 8.150 nan 0.000 0.449 452 K N 0.057 120.475 120.400 0.030 0.000 2.057 452 K HA 0.008 4.325 4.320 -0.005 0.000 0.206 452 K C -0.182 176.437 176.600 0.031 0.000 1.050 452 K CA 1.221 57.525 56.287 0.028 0.000 0.935 452 K CB -0.197 32.319 32.500 0.027 0.000 0.715 452 K HN 0.533 nan 8.250 nan 0.000 0.439 453 D N -0.825 119.598 120.400 0.039 0.000 2.688 453 D HA 0.023 4.660 4.640 -0.005 0.000 0.210 453 D C -1.008 175.331 176.300 0.065 0.000 1.333 453 D CA -0.353 53.675 54.000 0.046 0.000 0.920 453 D CB 0.239 41.063 40.800 0.041 0.000 1.554 453 D HN 0.158 nan 8.370 nan 0.000 0.579 454 N N 1.739 120.492 118.700 0.088 0.000 2.346 454 N HA 0.064 4.801 4.740 -0.005 0.000 0.225 454 N C -0.450 175.190 175.510 0.217 0.000 1.144 454 N CA -0.504 52.633 53.050 0.146 0.000 0.837 454 N CB 0.263 38.859 38.487 0.182 0.000 1.069 454 N HN 0.109 nan 8.380 nan 0.000 0.487 455 T N 1.256 115.898 114.554 0.148 0.000 2.871 455 T HA 0.003 4.350 4.350 -0.005 0.000 0.296 455 T C 0.633 175.398 174.700 0.108 0.000 0.998 455 T CA 0.023 62.214 62.100 0.151 0.000 1.162 455 T CB 1.228 70.152 68.868 0.093 0.000 0.947 455 T HN 0.274 nan 8.240 nan 0.000 0.536 456 L N 3.109 124.389 121.223 0.095 0.000 3.227 456 L HA 0.451 4.789 4.340 -0.005 0.000 0.287 456 L C 0.009 176.850 176.870 -0.050 0.000 1.161 456 L CA 0.255 55.060 54.840 -0.058 0.000 1.048 456 L CB 0.709 42.559 42.059 -0.348 0.000 1.541 456 L HN 0.725 nan 8.230 nan 0.000 0.590 457 C N 0.636 119.957 119.300 0.034 0.000 2.535 457 C HA 0.866 5.323 4.460 -0.005 0.000 0.319 457 C C 0.258 175.310 174.990 0.103 0.000 1.171 457 C CA -0.348 58.704 59.018 0.056 0.000 1.394 457 C CB 0.526 28.317 27.740 0.084 0.000 1.990 457 C HN 0.490 nan 8.230 nan 0.000 0.466 458 A N 4.790 127.675 122.820 0.108 0.000 2.269 458 A HA 0.707 5.024 4.320 -0.005 0.000 0.319 458 A C -0.417 177.300 177.584 0.220 0.000 1.110 458 A CA -0.480 51.636 52.037 0.131 0.000 0.847 458 A CB 0.522 19.581 19.000 0.099 0.000 1.161 458 A HN 0.900 nan 8.150 nan 0.000 0.497 459 K N 1.125 121.626 120.400 0.169 0.000 2.237 459 K HA 0.374 4.691 4.320 -0.005 0.000 0.270 459 K C -0.583 176.165 176.600 0.247 0.000 1.015 459 K CA 0.168 56.544 56.287 0.147 0.000 0.949 459 K CB 0.678 33.205 32.500 0.044 0.000 0.976 459 K HN 0.763 nan 8.250 nan 0.000 0.472 460 W N 0.606 121.912 121.300 0.010 0.000 3.025 460 W HA 0.488 5.145 4.660 -0.005 0.000 0.343 460 W C -1.394 175.131 176.519 0.009 0.000 1.246 460 W CA -0.765 56.584 57.345 0.007 0.000 1.178 460 W CB 0.777 30.239 29.460 0.004 0.000 1.463 460 W HN 0.472 nan 8.180 nan 0.000 0.578 461 E N 1.200 121.499 120.200 0.166 0.000 2.292 461 E HA 0.347 4.695 4.350 -0.005 0.000 0.272 461 E C -1.129 175.587 176.600 0.194 0.000 0.881 461 E CA -1.291 55.083 56.400 -0.044 0.000 0.754 461 E CB 3.060 32.748 29.700 -0.020 0.000 1.201 461 E HN 0.297 nan 8.360 nan 0.000 0.425 462 M N 4.958 124.610 119.600 0.085 0.000 2.143 462 M HA 0.249 4.726 4.480 -0.005 0.000 0.348 462 M C -2.438 173.937 176.300 0.126 0.000 1.375 462 M CA -1.802 53.639 55.300 0.234 0.000 1.124 462 M CB 0.489 33.217 32.600 0.212 0.000 1.669 462 M HN 0.125 nan 8.290 nan 0.000 0.469 463 P HA 0.179 nan 4.420 nan 0.000 0.282 463 P C -0.193 177.146 177.300 0.064 0.000 1.249 463 P CA -0.182 62.965 63.100 0.078 0.000 0.806 463 P CB 0.800 32.544 31.700 0.072 0.000 0.984 464 E N 0.907 121.133 120.200 0.043 0.000 2.118 464 E HA -0.120 4.227 4.350 -0.005 0.000 0.195 464 E C 0.054 176.676 176.600 0.036 0.000 0.992 464 E CA 1.478 57.900 56.400 0.036 0.000 0.804 464 E CB 0.345 30.059 29.700 0.024 0.000 0.741 464 E HN 0.594 nan 8.360 nan 0.000 0.458 465 E N -0.584 119.634 120.200 0.030 0.000 2.321 465 E HA 0.436 4.783 4.350 -0.005 0.000 0.278 465 E C -1.054 175.554 176.600 0.014 0.000 0.902 465 E CA -0.260 56.153 56.400 0.021 0.000 0.758 465 E CB 2.380 32.086 29.700 0.010 0.000 1.213 465 E HN -0.128 nan 8.360 nan 0.000 0.426 466 S N 1.202 116.907 115.700 0.009 0.000 2.643 466 S HA 0.455 4.923 4.470 -0.005 0.000 0.266 466 S C -2.033 172.555 174.600 -0.018 0.000 1.130 466 S CA -0.821 57.376 58.200 -0.004 0.000 0.817 466 S CB 1.285 64.496 63.200 0.019 0.000 1.107 466 S HN 0.549 nan 8.310 nan 0.000 0.471 467 K N 0.082 120.457 120.400 -0.041 0.000 2.533 467 K HA 0.839 5.156 4.320 -0.005 0.000 0.272 467 K C -0.580 176.049 176.600 0.049 0.000 0.985 467 K CA -0.958 55.315 56.287 -0.025 0.000 0.876 467 K CB 1.516 33.844 32.500 -0.287 0.000 1.452 467 K HN 0.910 nan 8.250 nan 0.000 0.439 468 G N 0.199 109.120 108.800 0.201 0.000 2.703 468 G HA2 0.486 4.443 3.960 -0.005 0.000 0.294 468 G HA3 0.486 4.443 3.960 -0.005 0.000 0.294 468 G C -2.070 172.865 174.900 0.059 0.000 1.451 468 G CA -0.618 44.555 45.100 0.121 0.000 0.869 468 G HN 0.528 nan 8.290 nan 0.000 0.516 469 V N 0.237 120.052 119.914 -0.164 0.000 2.735 469 V HA 0.939 5.056 4.120 -0.005 0.000 0.310 469 V C 0.236 176.001 176.094 -0.548 0.000 1.061 469 V CA 0.152 62.088 62.300 -0.607 0.000 0.913 469 V CB 1.864 33.029 31.823 -1.097 0.000 1.005 469 V HN 1.460 nan 8.190 nan 0.000 0.428 470 G N 6.165 114.599 108.800 -0.609 0.000 2.416 470 G HA2 0.676 4.633 3.960 -0.005 0.000 0.324 470 G HA3 0.676 4.633 3.960 -0.005 0.000 0.324 470 G C -1.352 173.183 174.900 -0.608 0.000 1.194 470 G CA -0.641 44.150 45.100 -0.514 0.000 0.922 470 G HN 0.791 nan 8.290 nan 0.000 0.467 471 L N 1.265 122.114 121.223 -0.623 0.000 2.346 471 L HA 0.869 5.206 4.340 -0.005 0.000 0.274 471 L C 0.175 176.708 176.870 -0.561 0.000 1.007 471 L CA -0.910 53.544 54.840 -0.643 0.000 0.818 471 L CB 2.255 43.832 42.059 -0.802 0.000 1.284 471 L HN 0.680 nan 8.230 nan 0.000 0.424 472 A N 1.406 124.089 122.820 -0.228 0.000 2.589 472 A HA 0.545 4.862 4.320 -0.005 0.000 0.296 472 A C -1.815 175.809 177.584 0.068 0.000 1.062 472 A CA -0.562 51.385 52.037 -0.150 0.000 0.686 472 A CB 1.730 20.590 19.000 -0.234 0.000 1.282 472 A HN 0.673 nan 8.150 nan 0.000 0.404 473 D N 1.416 121.860 120.400 0.073 0.000 2.443 473 D HA 0.577 5.214 4.640 -0.005 0.000 0.221 473 D C 0.575 176.949 176.300 0.124 0.000 1.097 473 D CA 0.523 54.585 54.000 0.102 0.000 0.865 473 D CB 1.237 42.128 40.800 0.152 0.000 1.034 473 D HN 0.852 nan 8.370 nan 0.000 0.511 474 A N 4.005 126.857 122.820 0.053 0.000 2.310 474 A HA 0.349 4.666 4.320 -0.005 0.000 0.260 474 A C -1.239 176.304 177.584 -0.068 0.000 1.112 474 A CA -0.894 51.162 52.037 0.032 0.000 0.804 474 A CB 0.080 19.051 19.000 -0.047 0.000 1.081 474 A HN 0.414 nan 8.150 nan 0.000 0.499 475 P HA -0.161 nan 4.420 nan 0.000 0.218 475 P C 0.965 178.241 177.300 -0.040 0.000 1.150 475 P CA 1.628 64.499 63.100 -0.382 0.000 0.841 475 P CB 0.075 31.617 31.700 -0.264 0.000 0.784 476 R N -2.147 118.358 120.500 0.009 0.000 2.362 476 R HA 0.417 4.754 4.340 -0.005 0.000 0.227 476 R C 1.037 177.376 176.300 0.066 0.000 0.905 476 R CA 0.428 56.563 56.100 0.059 0.000 1.067 476 R CB 0.512 30.867 30.300 0.093 0.000 1.078 476 R HN 0.212 nan 8.270 nan 0.000 0.516 477 G N 0.058 108.880 108.800 0.038 0.000 2.270 477 G HA2 0.086 4.043 3.960 -0.005 0.000 0.268 477 G HA3 0.086 4.043 3.960 -0.005 0.000 0.268 477 G C -1.453 173.414 174.900 -0.055 0.000 1.312 477 G CA -0.618 44.480 45.100 -0.003 0.000 1.050 477 G HN 0.157 nan 8.290 nan 0.000 0.474 478 A N -0.269 122.404 122.820 -0.245 0.000 2.484 478 A HA 0.578 4.895 4.320 -0.005 0.000 0.268 478 A C -0.049 177.494 177.584 -0.068 0.000 1.114 478 A CA 0.483 52.225 52.037 -0.493 0.000 0.780 478 A CB 0.354 18.477 19.000 -1.461 0.000 1.061 478 A HN 1.987 nan 8.150 nan 0.000 0.505 479 L N 3.598 124.956 121.223 0.224 0.000 2.329 479 L HA 0.773 5.110 4.340 -0.005 0.000 0.279 479 L C 0.035 177.144 176.870 0.398 0.000 1.014 479 L CA 0.201 55.214 54.840 0.288 0.000 0.814 479 L CB 1.920 44.004 42.059 0.042 0.000 1.257 479 L HN 0.721 nan 8.230 nan 0.000 0.424 480 S N 2.402 118.344 115.700 0.402 0.000 2.572 480 S HA 0.594 5.062 4.470 -0.005 0.000 0.274 480 S C -1.002 173.712 174.600 0.190 0.000 1.150 480 S CA -0.765 57.495 58.200 0.101 0.000 0.944 480 S CB 0.730 63.988 63.200 0.097 0.000 1.071 480 S HN 0.776 nan 8.310 nan 0.000 0.479 481 H N 0.859 119.714 119.070 -0.359 0.000 2.472 481 H HA 0.496 5.049 4.556 -0.005 0.000 0.338 481 H C -1.452 173.446 175.328 -0.715 0.000 1.133 481 H CA -0.777 55.086 56.048 -0.308 0.000 1.216 481 H CB 1.268 30.958 29.762 -0.119 0.000 1.497 481 H HN 0.618 nan 8.280 nan 0.000 0.500 482 W N 3.747 124.765 121.300 -0.469 0.000 2.647 482 W HA 0.446 5.105 4.660 -0.002 0.000 0.328 482 W C -0.756 175.420 176.519 -0.572 0.000 1.018 482 W CA -0.483 56.565 57.345 -0.495 0.000 1.245 482 W CB 1.124 30.281 29.460 -0.504 0.000 1.356 482 W HN 0.325 nan 8.180 nan 0.000 0.443 483 I N 3.549 124.008 120.570 -0.185 0.000 2.530 483 I HA 0.553 4.720 4.170 -0.005 0.000 0.297 483 I C -0.384 175.825 176.117 0.153 0.000 1.011 483 I CA -1.195 60.020 61.300 -0.141 0.000 1.107 483 I CB 1.209 39.112 38.000 -0.161 0.000 1.285 483 I HN 0.336 nan 8.210 nan 0.000 0.436 484 R N 7.679 128.260 120.500 0.134 0.000 2.409 484 R HA 0.566 4.903 4.340 -0.005 0.000 0.313 484 R C -1.287 175.067 176.300 0.089 0.000 0.953 484 R CA -0.709 55.454 56.100 0.105 0.000 0.849 484 R CB 1.848 32.211 30.300 0.105 0.000 1.171 484 R HN 0.568 nan 8.270 nan 0.000 0.458 485 I N 2.699 123.308 120.570 0.066 0.000 2.392 485 I HA 0.360 4.527 4.170 -0.005 0.000 0.295 485 I C -0.095 176.051 176.117 0.048 0.000 0.985 485 I CA -0.466 60.874 61.300 0.068 0.000 1.221 485 I CB 1.647 39.690 38.000 0.072 0.000 1.366 485 I HN 0.324 nan 8.210 nan 0.000 0.467 486 K N 4.177 124.606 120.400 0.048 0.000 2.553 486 K HA 0.473 4.791 4.320 -0.005 0.000 0.250 486 K C 0.141 176.763 176.600 0.036 0.000 0.953 486 K CA -0.338 55.971 56.287 0.036 0.000 0.800 486 K CB 1.790 34.309 32.500 0.031 0.000 1.243 486 K HN 0.792 nan 8.250 nan 0.000 0.435 487 G N 3.942 112.761 108.800 0.031 0.000 2.283 487 G HA2 -0.330 3.628 3.960 -0.005 0.000 0.280 487 G HA3 -0.330 3.628 3.960 -0.005 0.000 0.280 487 G C 0.127 175.050 174.900 0.039 0.000 1.029 487 G CA 0.899 46.018 45.100 0.030 0.000 0.840 487 G HN 0.860 nan 8.290 nan 0.000 0.505 488 K N -2.624 117.805 120.400 0.049 0.000 3.407 488 K HA -0.204 4.114 4.320 -0.005 0.000 0.312 488 K C 0.833 177.474 176.600 0.069 0.000 1.302 488 K CA 1.904 58.230 56.287 0.065 0.000 0.931 488 K CB -0.628 31.908 32.500 0.059 0.000 1.257 488 K HN 0.534 nan 8.250 nan 0.000 0.454 489 K N 0.444 120.879 120.400 0.059 0.000 2.306 489 K HA 0.465 4.782 4.320 -0.005 0.000 0.236 489 K C 0.413 177.053 176.600 0.067 0.000 1.013 489 K CA -0.877 55.444 56.287 0.055 0.000 0.857 489 K CB 0.926 33.449 32.500 0.039 0.000 1.214 489 K HN 0.003 nan 8.250 nan 0.000 0.449 490 I N 2.084 122.693 120.570 0.064 0.000 2.494 490 I HA -0.082 4.085 4.170 -0.005 0.000 0.289 490 I C 1.007 177.173 176.117 0.082 0.000 1.106 490 I CA 0.450 61.808 61.300 0.097 0.000 1.369 490 I CB 0.331 38.376 38.000 0.076 0.000 1.410 490 I HN 0.640 nan 8.210 nan 0.000 0.523 491 D N 5.089 125.545 120.400 0.093 0.000 2.262 491 D HA -0.017 4.620 4.640 -0.005 0.000 0.212 491 D C 0.361 176.717 176.300 0.092 0.000 0.964 491 D CA 0.799 54.844 54.000 0.075 0.000 0.875 491 D CB 0.490 41.328 40.800 0.062 0.000 0.996 491 D HN 0.446 nan 8.370 nan 0.000 0.497 492 N N -0.912 117.863 118.700 0.125 0.000 2.324 492 N HA 0.299 5.037 4.740 -0.005 0.000 0.285 492 N C -2.155 173.478 175.510 0.206 0.000 1.076 492 N CA -0.593 52.544 53.050 0.146 0.000 0.864 492 N CB 1.157 39.718 38.487 0.124 0.000 1.632 492 N HN -0.034 nan 8.380 nan 0.000 0.478 493 F N 2.110 122.095 119.950 0.058 0.000 2.617 493 F HA 0.458 4.982 4.527 -0.005 0.000 0.325 493 F C -1.092 174.732 175.800 0.040 0.000 1.179 493 F CA -0.388 57.642 58.000 0.049 0.000 0.965 493 F CB 1.370 40.364 39.000 -0.011 0.000 1.232 493 F HN 0.249 nan 8.300 nan 0.000 0.461 494 Q N 5.899 125.756 119.800 0.095 0.000 2.337 494 Q HA 0.493 4.830 4.340 -0.005 0.000 0.270 494 Q C -1.549 174.533 176.000 0.136 0.000 1.043 494 Q CA -0.984 54.898 55.803 0.131 0.000 0.794 494 Q CB 2.999 31.756 28.738 0.031 0.000 1.281 494 Q HN 0.575 nan 8.270 nan 0.000 0.446 495 L N 1.948 123.210 121.223 0.064 0.000 2.282 495 L HA 0.474 4.812 4.340 -0.005 0.000 0.288 495 L C -0.329 176.579 176.870 0.063 0.000 1.033 495 L CA -0.576 54.210 54.840 -0.091 0.000 0.807 495 L CB 1.679 43.333 42.059 -0.675 0.000 1.209 495 L HN 0.262 nan 8.230 nan 0.000 0.423 496 V N 4.525 124.591 119.914 0.252 0.000 2.326 496 V HA 0.533 4.650 4.120 -0.005 0.000 0.281 496 V C -0.084 176.228 176.094 0.363 0.000 1.015 496 V CA -0.640 61.812 62.300 0.253 0.000 0.823 496 V CB 1.612 33.597 31.823 0.270 0.000 1.009 496 V HN 0.458 nan 8.190 nan 0.000 0.436 497 V N 7.178 127.273 119.914 0.302 0.000 2.769 497 V HA 0.403 4.521 4.120 -0.005 0.000 0.312 497 V C -1.335 175.000 176.094 0.403 0.000 1.058 497 V CA -1.666 60.849 62.300 0.358 0.000 0.952 497 V CB 2.295 34.327 31.823 0.349 0.000 1.019 497 V HN 0.559 nan 8.190 nan 0.000 0.445 498 P HA -0.114 nan 4.420 nan 0.000 0.216 498 P C 1.516 179.011 177.300 0.325 0.000 1.153 498 P CA 1.352 64.663 63.100 0.352 0.000 0.858 498 P CB 0.247 32.057 31.700 0.183 0.000 0.789 499 S N -1.099 114.758 115.700 0.262 0.000 2.481 499 S HA -0.065 4.403 4.470 -0.005 0.000 0.231 499 S C 1.774 176.487 174.600 0.189 0.000 0.996 499 S CA 1.414 59.745 58.200 0.218 0.000 0.942 499 S CB -1.061 62.260 63.200 0.201 0.000 0.768 499 S HN 0.312 nan 8.310 nan 0.000 0.520 500 T N 0.640 115.310 114.554 0.194 0.000 2.708 500 T HA -0.126 4.222 4.350 -0.005 0.000 0.266 500 T C 1.316 176.026 174.700 0.017 0.000 1.037 500 T CA 1.122 63.269 62.100 0.078 0.000 1.146 500 T CB -0.393 68.485 68.868 0.017 0.000 0.865 500 T HN 0.554 nan 8.240 nan 0.000 0.435 501 W N 1.977 123.312 121.300 0.058 0.000 2.358 501 W HA -0.041 4.617 4.660 -0.004 0.000 0.303 501 W C 2.455 178.969 176.519 -0.008 0.000 1.208 501 W CA 0.485 57.838 57.345 0.015 0.000 1.274 501 W CB -0.412 29.051 29.460 0.005 0.000 1.138 501 W HN 0.180 nan 8.180 nan 0.000 0.515 502 N N -0.569 118.273 118.700 0.238 0.000 2.250 502 N HA -0.004 4.733 4.740 -0.005 0.000 0.181 502 N C 1.212 176.650 175.510 -0.121 0.000 1.017 502 N CA 1.091 54.184 53.050 0.071 0.000 0.866 502 N CB -0.314 38.264 38.487 0.152 0.000 0.985 502 N HN 0.149 nan 8.380 nan 0.000 0.429 503 L N -0.473 120.729 121.223 -0.035 0.000 3.069 503 L HA 0.373 4.710 4.340 -0.005 0.000 0.271 503 L C 1.083 177.953 176.870 0.001 0.000 1.201 503 L CA -0.292 54.515 54.840 -0.055 0.000 1.015 503 L CB 0.823 42.881 42.059 -0.003 0.000 1.371 503 L HN -0.073 nan 8.230 nan 0.000 0.574 504 G N 0.624 109.420 108.800 -0.006 0.000 2.683 504 G HA2 0.302 4.260 3.960 -0.005 0.000 0.260 504 G HA3 0.302 4.260 3.960 -0.005 0.000 0.260 504 G C -2.365 172.509 174.900 -0.042 0.000 1.238 504 G CA -0.576 44.511 45.100 -0.022 0.000 0.934 504 G HN -0.110 nan 8.290 nan 0.000 0.534 505 P HA 0.225 nan 4.420 nan 0.000 0.307 505 P C -0.058 177.194 177.300 -0.081 0.000 1.306 505 P CA -0.674 62.324 63.100 -0.170 0.000 0.742 505 P CB 0.927 32.259 31.700 -0.614 0.000 1.349 506 R N -1.236 119.223 120.500 -0.069 0.000 2.774 506 R HA 0.431 4.768 4.340 -0.005 0.000 0.269 506 R C 1.103 177.394 176.300 -0.015 0.000 1.068 506 R CA 0.277 56.289 56.100 -0.147 0.000 1.180 506 R CB -0.452 29.552 30.300 -0.494 0.000 1.077 506 R HN 0.584 nan 8.270 nan 0.000 0.513 507 G N -0.715 108.098 108.800 0.023 0.000 2.568 507 G HA2 0.378 4.335 3.960 -0.005 0.000 0.293 507 G HA3 0.378 4.335 3.960 -0.005 0.000 0.293 507 G C 0.470 175.503 174.900 0.220 0.000 1.347 507 G CA -0.072 45.091 45.100 0.105 0.000 1.039 507 G HN 0.622 nan 8.290 nan 0.000 0.523 508 A N -1.350 121.577 122.820 0.178 0.000 2.076 508 A HA -0.024 4.294 4.320 -0.005 0.000 0.220 508 A C 2.041 179.723 177.584 0.163 0.000 1.160 508 A CA 1.457 53.586 52.037 0.152 0.000 0.653 508 A CB -0.171 18.888 19.000 0.098 0.000 0.801 508 A HN 0.373 nan 8.150 nan 0.000 0.455 509 Q N -1.599 118.288 119.800 0.144 0.000 2.360 509 Q HA 0.215 4.552 4.340 -0.005 0.000 0.202 509 Q C 1.163 177.221 176.000 0.096 0.000 0.915 509 Q CA 0.658 56.524 55.803 0.106 0.000 0.943 509 Q CB 0.083 28.865 28.738 0.073 0.000 1.064 509 Q HN 0.951 nan 8.270 nan 0.000 0.511 510 G N 2.112 110.983 108.800 0.117 0.000 2.143 510 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.249 510 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.249 510 G C -0.327 174.483 174.900 -0.150 0.000 0.981 510 G CA 0.296 45.356 45.100 -0.067 0.000 0.665 510 G HN 0.456 nan 8.290 nan 0.000 0.528 511 D N 0.557 120.906 120.400 -0.086 0.000 2.249 511 D HA 0.422 5.059 4.640 -0.005 0.000 0.246 511 D C 0.389 176.622 176.300 -0.112 0.000 1.114 511 D CA -0.435 53.516 54.000 -0.083 0.000 0.854 511 D CB 1.323 42.107 40.800 -0.027 0.000 1.132 511 D HN 0.270 nan 8.370 nan 0.000 0.461 512 K N 0.923 121.240 120.400 -0.137 0.000 2.380 512 K HA 0.125 4.442 4.320 -0.005 0.000 0.267 512 K C 0.814 177.357 176.600 -0.095 0.000 0.990 512 K CA -0.294 55.903 56.287 -0.149 0.000 0.946 512 K CB 0.605 32.995 32.500 -0.184 0.000 0.937 512 K HN 0.657 nan 8.250 nan 0.000 0.491 513 S N 1.684 117.330 115.700 -0.089 0.000 2.645 513 S HA 0.173 4.640 4.470 -0.005 0.000 0.266 513 S C -1.903 172.647 174.600 -0.084 0.000 1.258 513 S CA -1.307 56.852 58.200 -0.067 0.000 0.990 513 S CB 1.070 64.230 63.200 -0.067 0.000 0.967 513 S HN 0.312 nan 8.310 nan 0.000 0.556 514 P HA -0.148 nan 4.420 nan 0.000 0.215 514 P C 1.728 178.929 177.300 -0.165 0.000 1.163 514 P CA 0.862 63.936 63.100 -0.042 0.000 0.894 514 P CB -0.222 31.500 31.700 0.036 0.000 0.791 515 V N -0.033 119.576 119.914 -0.508 0.000 2.332 515 V HA -0.288 3.829 4.120 -0.005 0.000 0.248 515 V C 2.169 178.167 176.094 -0.161 0.000 1.055 515 V CA 2.085 64.073 62.300 -0.520 0.000 1.038 515 V CB -0.962 30.533 31.823 -0.547 0.000 0.651 515 V HN 0.122 nan 8.190 nan 0.000 0.450 516 E N -0.389 119.725 120.200 -0.142 0.000 2.051 516 E HA -0.285 4.063 4.350 -0.005 0.000 0.192 516 E C 2.146 178.679 176.600 -0.113 0.000 0.991 516 E CA 1.569 57.888 56.400 -0.136 0.000 0.799 516 E CB -0.174 29.416 29.700 -0.184 0.000 0.748 516 E HN 0.839 nan 8.360 nan 0.000 0.449 517 E N 1.158 121.307 120.200 -0.085 0.000 2.047 517 E HA -0.189 4.158 4.350 -0.005 0.000 0.191 517 E C 2.114 178.724 176.600 0.015 0.000 0.987 517 E CA 1.075 57.445 56.400 -0.049 0.000 0.799 517 E CB -0.165 29.514 29.700 -0.034 0.000 0.752 517 E HN 0.180 nan 8.360 nan 0.000 0.449 518 A N 1.466 124.339 122.820 0.088 0.000 1.927 518 A HA -0.216 4.101 4.320 -0.005 0.000 0.220 518 A C 2.296 179.969 177.584 0.147 0.000 1.185 518 A CA 1.731 53.886 52.037 0.195 0.000 0.639 518 A CB -0.910 18.355 19.000 0.441 0.000 0.820 518 A HN 0.406 nan 8.150 nan 0.000 0.451 519 L N -0.002 121.278 121.223 0.096 0.000 2.141 519 L HA -0.083 4.255 4.340 -0.005 0.000 0.209 519 L C 0.220 177.112 176.870 0.036 0.000 1.094 519 L CA -0.095 54.792 54.840 0.077 0.000 0.763 519 L CB -0.538 41.547 42.059 0.044 0.000 0.908 519 L HN 0.283 nan 8.230 nan 0.000 0.437 520 I N 1.074 121.641 120.570 -0.005 0.000 2.826 520 I HA -0.015 4.153 4.170 -0.005 0.000 0.295 520 I C 1.502 177.616 176.117 -0.005 0.000 1.213 520 I CA 1.130 62.416 61.300 -0.022 0.000 1.436 520 I CB -0.847 37.124 38.000 -0.049 0.000 1.348 520 I HN 0.401 nan 8.210 nan 0.000 0.570 521 G N 4.258 113.054 108.800 -0.008 0.000 2.175 521 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.244 521 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.244 521 G C 0.460 175.343 174.900 -0.028 0.000 0.982 521 G CA 0.141 45.231 45.100 -0.017 0.000 0.641 521 G HN 0.652 nan 8.290 nan 0.000 0.527 522 T N 4.183 118.738 114.554 0.002 0.000 2.853 522 T HA 0.449 4.796 4.350 -0.005 0.000 0.298 522 T C -1.873 172.844 174.700 0.028 0.000 0.978 522 T CA 0.056 62.162 62.100 0.010 0.000 1.152 522 T CB 1.666 70.590 68.868 0.093 0.000 0.914 522 T HN 0.298 nan 8.240 nan 0.000 0.539 523 P HA 0.307 nan 4.420 nan 0.000 0.281 523 P C -0.803 176.570 177.300 0.122 0.000 1.252 523 P CA -0.501 62.633 63.100 0.056 0.000 0.778 523 P CB 0.724 32.443 31.700 0.032 0.000 0.895 524 I N 3.134 123.779 120.570 0.124 0.000 2.359 524 I HA 0.186 4.354 4.170 -0.005 0.000 0.284 524 I C 1.523 177.710 176.117 0.116 0.000 1.018 524 I CA -0.760 60.615 61.300 0.125 0.000 1.173 524 I CB 0.708 38.777 38.000 0.115 0.000 1.326 524 I HN 0.377 nan 8.210 nan 0.000 0.462 525 A N 4.528 127.436 122.820 0.148 0.000 2.015 525 A HA -0.063 4.255 4.320 -0.005 0.000 0.219 525 A C 0.642 178.235 177.584 0.016 0.000 1.163 525 A CA 1.268 53.378 52.037 0.123 0.000 0.646 525 A CB -0.070 19.061 19.000 0.217 0.000 0.806 525 A HN 0.715 nan 8.150 nan 0.000 0.448 526 D N -2.685 117.701 120.400 -0.024 0.000 2.333 526 D HA 0.239 4.876 4.640 -0.005 0.000 0.225 526 D C -2.723 173.462 176.300 -0.192 0.000 1.345 526 D CA -1.236 52.682 54.000 -0.136 0.000 0.971 526 D CB 1.294 41.952 40.800 -0.237 0.000 1.451 526 D HN -0.136 nan 8.370 nan 0.000 0.561 527 P HA -0.055 nan 4.420 nan 0.000 0.225 527 P C 1.060 178.141 177.300 -0.365 0.000 1.148 527 P CA 0.646 63.451 63.100 -0.492 0.000 0.779 527 P CB 0.435 31.389 31.700 -1.244 0.000 0.780 528 K N -0.745 119.474 120.400 -0.302 0.000 2.400 528 K HA 0.107 4.425 4.320 -0.005 0.000 0.194 528 K C 0.681 177.100 176.600 -0.302 0.000 1.033 528 K CA 0.466 56.613 56.287 -0.233 0.000 1.021 528 K CB 0.352 32.748 32.500 -0.174 0.000 0.808 528 K HN 0.241 nan 8.250 nan 0.000 0.505 529 R N 1.069 121.328 120.500 -0.403 0.000 2.655 529 R HA 0.144 4.481 4.340 -0.005 0.000 0.261 529 R C -2.537 173.404 176.300 -0.598 0.000 1.624 529 R CA -1.052 54.539 56.100 -0.849 0.000 1.655 529 R CB 1.194 31.233 30.300 -0.435 0.000 1.356 529 R HN -0.131 nan 8.270 nan 0.000 0.684 530 P HA -0.009 nan 4.420 nan 0.000 0.226 530 P C 0.976 178.301 177.300 0.041 0.000 1.783 530 P CA 0.095 63.136 63.100 -0.099 0.000 0.980 530 P CB 0.639 32.324 31.700 -0.025 0.000 1.967 531 V N 1.943 121.879 119.914 0.037 0.000 2.594 531 V HA -0.248 3.869 4.120 -0.005 0.000 0.253 531 V C 1.863 177.907 176.094 -0.084 0.000 1.069 531 V CA 2.066 64.421 62.300 0.092 0.000 1.082 531 V CB -0.638 31.126 31.823 -0.098 0.000 0.680 531 V HN 0.175 nan 8.190 nan 0.000 0.469 532 E N 0.100 120.310 120.200 0.017 0.000 2.204 532 E HA -0.114 4.233 4.350 -0.005 0.000 0.194 532 E C 1.943 178.654 176.600 0.186 0.000 0.989 532 E CA 1.495 57.995 56.400 0.167 0.000 0.824 532 E CB -0.223 29.701 29.700 0.374 0.000 0.756 532 E HN 0.660 nan 8.360 nan 0.000 0.477 533 I N 0.316 120.957 120.570 0.119 0.000 2.252 533 I HA -0.236 3.931 4.170 -0.005 0.000 0.245 533 I C 2.032 178.157 176.117 0.014 0.000 1.102 533 I CA 0.866 62.227 61.300 0.102 0.000 1.385 533 I CB -0.205 37.853 38.000 0.096 0.000 1.064 533 I HN 0.121 nan 8.210 nan 0.000 0.414 534 L N 0.169 121.356 121.223 -0.060 0.000 2.046 534 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 534 L C 2.765 179.493 176.870 -0.236 0.000 1.077 534 L CA 1.411 56.088 54.840 -0.272 0.000 0.747 534 L CB -0.703 41.254 42.059 -0.170 0.000 0.896 534 L HN 0.191 nan 8.230 nan 0.000 0.432 535 R N -0.449 119.909 120.500 -0.236 0.000 2.115 535 R HA -0.195 4.143 4.340 -0.005 0.000 0.239 535 R C 2.345 178.714 176.300 0.116 0.000 1.133 535 R CA 2.393 58.318 56.100 -0.292 0.000 0.935 535 R CB -0.645 29.057 30.300 -0.995 0.000 0.853 535 R HN 0.287 nan 8.270 nan 0.000 0.433 536 T N 0.146 114.815 114.554 0.191 0.000 2.821 536 T HA -0.076 4.272 4.350 -0.005 0.000 0.267 536 T C 1.845 176.756 174.700 0.352 0.000 1.046 536 T CA 1.220 63.527 62.100 0.345 0.000 1.139 536 T CB -0.031 69.069 68.868 0.386 0.000 0.871 536 T HN 0.005 nan 8.240 nan 0.000 0.454 537 V N 0.816 120.844 119.914 0.191 0.000 2.307 537 V HA -0.165 3.952 4.120 -0.005 0.000 0.245 537 V C 2.073 178.291 176.094 0.205 0.000 1.045 537 V CA 1.700 64.097 62.300 0.162 0.000 1.024 537 V CB -0.632 31.181 31.823 -0.016 0.000 0.651 537 V HN 0.641 nan 8.190 nan 0.000 0.449 538 H N -0.224 118.928 119.070 0.136 0.000 2.457 538 H HA 0.018 4.571 4.556 -0.005 0.000 0.294 538 H C 2.240 177.498 175.328 -0.116 0.000 1.064 538 H CA 0.821 56.880 56.048 0.018 0.000 1.330 538 H CB -0.021 29.681 29.762 -0.099 0.000 1.395 538 H HN 0.462 nan 8.280 nan 0.000 0.541 539 A N 0.478 123.342 122.820 0.074 0.000 2.070 539 A HA -0.143 4.174 4.320 -0.005 0.000 0.220 539 A C 1.510 179.055 177.584 -0.065 0.000 1.159 539 A CA 1.020 53.068 52.037 0.019 0.000 0.656 539 A CB -0.652 18.449 19.000 0.168 0.000 0.800 539 A HN 0.343 nan 8.150 nan 0.000 0.453 540 F N -0.440 119.544 119.950 0.057 0.000 2.811 540 F HA 0.077 4.602 4.527 -0.004 0.000 0.301 540 F C 0.749 176.540 175.800 -0.015 0.000 1.151 540 F CA 0.589 58.616 58.000 0.046 0.000 1.412 540 F CB 0.055 39.107 39.000 0.086 0.000 1.113 540 F HN 0.279 nan 8.300 nan 0.000 0.579 541 D N 0.603 121.041 120.400 0.063 0.000 2.735 541 D HA -0.158 4.479 4.640 -0.005 0.000 0.235 541 D C -2.569 173.807 176.300 0.126 0.000 1.175 541 D CA -0.135 53.823 54.000 -0.071 0.000 0.683 541 D CB -0.433 40.109 40.800 -0.429 0.000 1.008 541 D HN 0.085 nan 8.370 nan 0.000 0.416 542 P HA 0.169 nan 4.420 nan 0.000 0.271 542 P C -0.240 177.165 177.300 0.175 0.000 1.218 542 P CA -0.564 62.653 63.100 0.194 0.000 0.780 542 P CB 1.254 33.069 31.700 0.192 0.000 0.901 543 C N 5.257 124.658 119.300 0.168 0.000 2.571 543 C HA 0.316 4.773 4.460 -0.005 0.000 0.343 543 C C 1.339 176.432 174.990 0.171 0.000 1.082 543 C CA -0.488 58.628 59.018 0.163 0.000 1.339 543 C CB -0.884 26.961 27.740 0.175 0.000 1.893 543 C HN 0.468 nan 8.230 nan 0.000 0.445 544 I N 3.654 124.314 120.570 0.150 0.000 2.584 544 I HA 0.037 4.205 4.170 -0.005 0.000 0.255 544 I C 2.537 178.755 176.117 0.169 0.000 1.145 544 I CA 1.537 62.938 61.300 0.168 0.000 1.462 544 I CB -1.614 36.488 38.000 0.170 0.000 1.102 544 I HN 0.758 nan 8.210 nan 0.000 0.433 545 A N 0.537 123.441 122.820 0.140 0.000 1.908 545 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 545 A C 2.624 180.311 177.584 0.171 0.000 1.181 545 A CA 1.953 54.067 52.037 0.128 0.000 0.627 545 A CB -1.198 17.867 19.000 0.108 0.000 0.818 545 A HN 0.471 nan 8.150 nan 0.000 0.445 546 C N -1.185 118.245 119.300 0.217 0.000 2.436 546 C HA -0.006 4.451 4.460 -0.005 0.000 0.277 546 C C 3.062 178.272 174.990 0.366 0.000 1.241 546 C CA 0.881 60.079 59.018 0.300 0.000 1.721 546 C CB -1.589 26.348 27.740 0.328 0.000 2.043 546 C HN 0.706 nan 8.230 nan 0.000 0.472 547 G N -0.398 108.578 108.800 0.293 0.000 2.442 547 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.219 547 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.219 547 G C 1.567 176.621 174.900 0.258 0.000 1.141 547 G CA 1.582 46.851 45.100 0.282 0.000 0.763 547 G HN 0.441 nan 8.290 nan 0.000 0.554 548 V N 1.209 121.226 119.914 0.171 0.000 2.672 548 V HA 0.131 4.248 4.120 -0.005 0.000 0.242 548 V C 1.137 176.922 176.094 -0.515 0.000 1.059 548 V CA 0.803 63.084 62.300 -0.031 0.000 1.081 548 V CB -0.724 31.198 31.823 0.164 0.000 0.752 548 V HN 0.788 nan 8.190 nan 0.000 0.472 549 H N 0.000 119.072 119.070 0.003 0.000 2.539 549 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 549 H CA 0.000 55.977 56.048 -0.117 0.000 1.023 549 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496