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 2de5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MANVDEAILK RVKGWAPYVD AKLGFRNHWY PVMFSKEINE GEPKTLKLLG DATA SEQUENCE ENLLVNRIDG KLYCLKDRCL HRGVQLSVKV ECKTKSTITC WYHAWTYRWE DATA SEQUENCE DGVLCDILTN PTSAQIGRQK LKTYPVQEAK GCVFIYLGDG DPPPLARDTP DATA SEQUENCE PNFLDDDMEI LGKNQIIKSN WRLAVENGFD PSHIYIHKDS ILVKDNDLAL DATA SEQUENCE PLGFAPGGDR KQQTRVVDDD VVGRKGVYDL IGEHGVPVFE GTIGGEVVRE DATA SEQUENCE GAYGEKIVAN DISIWLPGVL KVNPFPNPDM MQFEWYVPID ENTHYYFQTL DATA SEQUENCE GKPCANDEER KKYEQEFESK WKPMALEGFN NDDIWAREAM VDFYADDKGW DATA SEQUENCE VNEILFESDE AIVAWRKLAS EHNQGIQTQA HVSGLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 A N 0.444 123.280 122.820 0.027 0.000 2.899 2 A HA -0.209 4.169 4.320 0.096 0.000 0.257 2 A C 0.720 178.319 177.584 0.024 0.000 1.335 2 A CA 1.646 53.697 52.037 0.022 0.000 0.924 2 A CB -2.120 16.895 19.000 0.025 0.000 1.105 2 A HN 0.880 nan 8.150 nan 0.000 0.765 3 N N -1.175 117.538 118.700 0.022 0.000 2.415 3 N HA 0.232 5.029 4.740 0.096 0.000 0.174 3 N C 0.313 175.831 175.510 0.014 0.000 1.048 3 N CA 1.415 54.477 53.050 0.020 0.000 0.895 3 N CB 0.470 38.965 38.487 0.015 0.000 1.036 3 N HN 0.509 nan 8.380 nan 0.000 0.449 4 V N 1.150 121.067 119.914 0.005 0.000 2.823 4 V HA 0.136 4.313 4.120 0.096 0.000 0.312 4 V C -0.349 175.748 176.094 0.006 0.000 1.072 4 V CA -1.260 61.044 62.300 0.006 0.000 0.937 4 V CB 2.621 34.435 31.823 -0.015 0.000 1.013 4 V HN 0.007 nan 8.190 nan 0.000 0.430 5 D N 2.522 122.930 120.400 0.013 0.000 2.586 5 D HA -0.065 4.633 4.640 0.096 0.000 0.234 5 D C 1.207 177.507 176.300 0.000 0.000 1.132 5 D CA 0.436 54.440 54.000 0.008 0.000 0.860 5 D CB 1.113 41.920 40.800 0.011 0.000 1.159 5 D HN 0.553 nan 8.370 nan 0.000 0.490 6 E N 3.260 123.457 120.200 -0.004 0.000 2.160 6 E HA -0.204 4.203 4.350 0.096 0.000 0.195 6 E C 1.740 178.332 176.600 -0.013 0.000 0.991 6 E CA 1.222 57.616 56.400 -0.010 0.000 0.810 6 E CB -0.244 29.450 29.700 -0.010 0.000 0.742 6 E HN 0.659 nan 8.360 nan 0.000 0.466 7 A N 0.941 123.755 122.820 -0.009 0.000 1.933 7 A HA -0.157 4.220 4.320 0.096 0.000 0.218 7 A C 2.293 179.871 177.584 -0.011 0.000 1.175 7 A CA 1.109 53.139 52.037 -0.011 0.000 0.628 7 A CB -0.520 18.476 19.000 -0.008 0.000 0.814 7 A HN 0.187 nan 8.150 nan 0.000 0.444 8 I N -0.547 120.022 120.570 -0.002 0.000 2.286 8 I HA -0.196 4.032 4.170 0.096 0.000 0.245 8 I C 2.282 178.393 176.117 -0.011 0.000 1.104 8 I CA 0.857 62.162 61.300 0.009 0.000 1.397 8 I CB -0.325 37.697 38.000 0.037 0.000 1.072 8 I HN 0.272 nan 8.210 nan 0.000 0.417 9 L N 0.604 121.813 121.223 -0.023 0.000 2.079 9 L HA -0.206 4.191 4.340 0.096 0.000 0.210 9 L C 2.521 179.353 176.870 -0.064 0.000 1.081 9 L CA 1.119 55.931 54.840 -0.047 0.000 0.752 9 L CB -0.649 41.387 42.059 -0.038 0.000 0.896 9 L HN 0.202 nan 8.230 nan 0.000 0.433 10 K N 0.279 120.649 120.400 -0.050 0.000 2.209 10 K HA -0.121 4.257 4.320 0.096 0.000 0.204 10 K C 2.119 178.675 176.600 -0.074 0.000 1.048 10 K CA 1.128 57.381 56.287 -0.057 0.000 0.940 10 K CB -0.245 32.231 32.500 -0.040 0.000 0.729 10 K HN 0.370 nan 8.250 nan 0.000 0.451 11 R N 0.761 121.220 120.500 -0.068 0.000 2.119 11 R HA -0.019 4.379 4.340 0.096 0.000 0.222 11 R C 1.148 177.362 176.300 -0.142 0.000 1.088 11 R CA 0.736 56.791 56.100 -0.076 0.000 0.984 11 R CB 0.087 30.366 30.300 -0.035 0.000 0.884 11 R HN 0.026 nan 8.270 nan 0.000 0.447 12 V N -0.306 119.498 119.914 -0.184 0.000 2.224 12 V HA 0.206 4.384 4.120 0.096 0.000 0.289 12 V C 0.656 176.463 176.094 -0.478 0.000 1.518 12 V CA -0.302 61.759 62.300 -0.399 0.000 1.533 12 V CB 0.398 32.021 31.823 -0.333 0.000 1.460 12 V HN 0.085 nan 8.190 nan 0.000 0.515 13 K N 2.110 122.293 120.400 -0.362 0.000 2.218 13 K HA -0.080 4.297 4.320 0.096 0.000 0.205 13 K C 2.066 178.477 176.600 -0.314 0.000 1.046 13 K CA 1.564 57.688 56.287 -0.271 0.000 0.933 13 K CB -0.156 32.231 32.500 -0.190 0.000 0.728 13 K HN 0.741 nan 8.250 nan 0.000 0.454 14 G N 0.589 109.054 108.800 -0.558 0.000 2.511 14 G HA2 -0.131 3.886 3.960 0.096 0.000 0.217 14 G HA3 -0.131 3.886 3.960 0.096 0.000 0.217 14 G C 0.316 175.159 174.900 -0.094 0.000 1.133 14 G CA 0.360 45.217 45.100 -0.404 0.000 0.792 14 G HN 0.534 nan 8.290 nan 0.000 0.539 15 W N -2.424 118.857 121.300 -0.033 0.000 0.713 15 W HA 0.734 5.451 4.660 0.095 0.000 0.303 15 W C 0.799 177.304 176.519 -0.024 0.000 0.842 15 W CA -0.966 56.352 57.345 -0.046 0.000 1.488 15 W CB -0.340 29.069 29.460 -0.084 0.000 1.267 15 W HN 0.043 nan 8.180 nan 0.000 0.498 16 A N 1.171 123.986 122.820 -0.007 0.000 1.883 16 A HA -0.057 4.321 4.320 0.096 0.000 0.217 16 A C -0.213 177.392 177.584 0.036 0.000 1.186 16 A CA 2.148 54.172 52.037 -0.022 0.000 0.624 16 A CB -1.515 17.451 19.000 -0.058 0.000 0.822 16 A HN 0.267 nan 8.150 nan 0.000 0.444 17 P HA -0.193 nan 4.420 nan 0.000 0.215 17 P C 1.445 178.865 177.300 0.200 0.000 1.153 17 P CA 1.344 64.521 63.100 0.129 0.000 0.853 17 P CB -0.171 31.604 31.700 0.125 0.000 0.788 18 Y N 0.253 120.598 120.300 0.074 0.000 2.145 18 Y HA -0.184 4.424 4.550 0.096 0.000 0.286 18 Y C 2.035 177.789 175.900 -0.243 0.000 1.145 18 Y CA 1.340 59.440 58.100 -0.000 0.000 1.148 18 Y CB -0.998 37.404 38.460 -0.097 0.000 0.981 18 Y HN -0.292 nan 8.280 nan 0.000 0.507 19 V N 0.391 120.140 119.914 -0.275 0.000 2.626 19 V HA -0.239 3.939 4.120 0.096 0.000 0.252 19 V C 1.821 177.655 176.094 -0.434 0.000 1.067 19 V CA 2.189 64.086 62.300 -0.672 0.000 1.081 19 V CB -0.639 30.912 31.823 -0.454 0.000 0.686 19 V HN 0.388 nan 8.190 nan 0.000 0.468 20 D N 0.447 120.726 120.400 -0.201 0.000 2.289 20 D HA 0.033 4.731 4.640 0.096 0.000 0.207 20 D C 1.547 177.796 176.300 -0.084 0.000 0.966 20 D CA 0.800 54.739 54.000 -0.101 0.000 0.868 20 D CB -0.052 40.735 40.800 -0.021 0.000 0.943 20 D HN 0.392 nan 8.370 nan 0.000 0.514 21 A N 0.678 123.423 122.820 -0.125 0.000 2.958 21 A HA 0.072 4.449 4.320 0.096 0.000 0.247 21 A C 1.633 179.177 177.584 -0.067 0.000 1.679 21 A CA -0.100 51.864 52.037 -0.121 0.000 1.345 21 A CB -0.741 18.079 19.000 -0.300 0.000 1.013 21 A HN 0.143 nan 8.150 nan 0.000 0.641 22 K N -0.108 120.264 120.400 -0.045 0.000 2.147 22 K HA -0.021 4.356 4.320 0.096 0.000 0.205 22 K C 1.005 177.692 176.600 0.145 0.000 1.049 22 K CA 1.235 57.542 56.287 0.034 0.000 0.936 22 K CB -0.122 32.392 32.500 0.023 0.000 0.722 22 K HN 0.614 nan 8.250 nan 0.000 0.446 23 L N 0.146 121.400 121.223 0.050 0.000 2.607 23 L HA 0.198 4.596 4.340 0.096 0.000 0.228 23 L C 0.626 177.377 176.870 -0.199 0.000 1.123 23 L CA 0.056 54.879 54.840 -0.029 0.000 0.890 23 L CB 0.388 42.421 42.059 -0.043 0.000 1.103 23 L HN 0.471 nan 8.230 nan 0.000 0.468 24 G N -0.471 108.187 108.800 -0.236 0.000 2.655 24 G HA2 -0.201 3.816 3.960 0.096 0.000 0.680 24 G HA3 -0.201 3.816 3.960 0.096 0.000 0.680 24 G C -0.881 173.746 174.900 -0.455 0.000 1.302 24 G CA -0.948 43.716 45.100 -0.727 0.000 0.872 24 G HN -0.123 nan 8.290 nan 0.000 0.540 25 F N 1.007 120.860 119.950 -0.163 0.000 2.415 25 F HA 0.664 5.249 4.527 0.096 0.000 0.348 25 F C 1.138 177.011 175.800 0.123 0.000 1.119 25 F CA -0.636 57.391 58.000 0.045 0.000 1.069 25 F CB 1.620 40.675 39.000 0.092 0.000 1.124 25 F HN 0.659 nan 8.300 nan 0.000 0.472 26 R N 2.510 123.135 120.500 0.209 0.000 2.560 26 R HA 0.234 4.631 4.340 0.096 0.000 0.270 26 R C 0.102 176.403 176.300 0.002 0.000 1.074 26 R CA -0.115 55.990 56.100 0.007 0.000 1.140 26 R CB 0.353 30.538 30.300 -0.192 0.000 1.073 26 R HN 0.793 nan 8.270 nan 0.000 0.527 27 N N 1.813 120.354 118.700 -0.264 0.000 2.816 27 N HA -0.178 4.620 4.740 0.096 0.000 0.247 27 N C -1.494 173.700 175.510 -0.526 0.000 1.100 27 N CA 0.851 53.604 53.050 -0.494 0.000 0.687 27 N CB -1.290 37.072 38.487 -0.208 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.554 28 H N -1.769 117.072 119.070 -0.382 0.000 2.980 28 H HA 0.296 4.909 4.556 0.095 0.000 0.367 28 H C -0.298 174.838 175.328 -0.320 0.000 1.206 28 H CA -0.410 55.523 56.048 -0.193 0.000 1.126 28 H CB 0.826 30.429 29.762 -0.264 0.000 1.838 28 H HN 0.033 nan 8.280 nan 0.000 0.552 29 W N 1.162 122.483 121.300 0.036 0.000 2.316 29 W HA 0.347 5.064 4.660 0.096 0.000 0.321 29 W C -0.682 175.701 176.519 -0.227 0.000 1.203 29 W CA -0.099 57.287 57.345 0.068 0.000 1.214 29 W CB 0.549 30.092 29.460 0.138 0.000 1.169 29 W HN 0.332 nan 8.180 nan 0.000 0.561 30 Y N 3.039 123.536 120.300 0.328 0.000 2.421 30 Y HA 0.336 4.944 4.550 0.096 0.000 0.339 30 Y C -2.085 173.554 175.900 -0.436 0.000 0.996 30 Y CA -2.904 55.186 58.100 -0.017 0.000 1.046 30 Y CB 1.857 40.270 38.460 -0.078 0.000 1.226 30 Y HN 0.107 nan 8.280 nan 0.000 0.445 31 P HA 0.167 nan 4.420 nan 0.000 0.285 31 P C 0.194 176.755 177.300 -1.231 0.000 1.259 31 P CA -0.144 61.867 63.100 -1.815 0.000 0.794 31 P CB 2.273 32.116 31.700 -3.095 0.000 0.940 32 V N 0.115 119.455 119.914 -0.956 0.000 3.497 32 V HA 0.354 4.532 4.120 0.096 0.000 0.272 32 V C 0.526 176.221 176.094 -0.664 0.000 1.474 32 V CA 0.214 62.078 62.300 -0.726 0.000 1.025 32 V CB -0.554 31.042 31.823 -0.379 0.000 0.820 32 V HN 0.618 nan 8.190 nan 0.000 0.437 33 M N -1.362 117.932 119.600 -0.510 0.000 3.012 33 M HA 0.647 5.184 4.480 0.096 0.000 0.272 33 M C -2.131 173.996 176.300 -0.288 0.000 1.187 33 M CA -0.563 54.565 55.300 -0.288 0.000 0.813 33 M CB 1.550 34.052 32.600 -0.164 0.000 1.626 33 M HN -0.118 nan 8.290 nan 0.000 0.507 34 F N 0.900 120.883 119.950 0.055 0.000 2.397 34 F HA 0.521 5.105 4.527 0.096 0.000 0.331 34 F C 1.588 177.390 175.800 0.003 0.000 1.090 34 F CA 0.067 58.092 58.000 0.042 0.000 1.065 34 F CB 1.861 40.857 39.000 -0.007 0.000 1.184 34 F HN 0.782 nan 8.300 nan 0.000 0.499 35 S N 1.158 116.972 115.700 0.191 0.000 2.380 35 S HA -0.264 4.263 4.470 0.096 0.000 0.229 35 S C 1.853 176.499 174.600 0.076 0.000 1.043 35 S CA 1.876 60.132 58.200 0.093 0.000 1.038 35 S CB -0.428 62.817 63.200 0.075 0.000 0.872 35 S HN 0.684 nan 8.310 nan 0.000 0.456 36 K N 1.208 121.662 120.400 0.090 0.000 2.574 36 K HA 0.004 4.382 4.320 0.096 0.000 0.193 36 K C 1.122 177.754 176.600 0.054 0.000 1.035 36 K CA 1.054 57.370 56.287 0.048 0.000 0.982 36 K CB -0.153 32.357 32.500 0.017 0.000 0.795 36 K HN 0.406 nan 8.250 nan 0.000 0.491 37 E N 0.554 120.803 120.200 0.082 0.000 2.415 37 E HA 0.046 4.453 4.350 0.096 0.000 0.197 37 E C -0.223 176.402 176.600 0.042 0.000 1.007 37 E CA -0.080 56.361 56.400 0.069 0.000 0.890 37 E CB 0.347 30.106 29.700 0.098 0.000 0.891 37 E HN 0.229 nan 8.360 nan 0.000 0.496 38 I N 1.784 122.373 120.570 0.030 0.000 2.390 38 I HA 0.202 4.429 4.170 0.096 0.000 0.283 38 I C -1.094 175.023 176.117 0.000 0.000 1.016 38 I CA -0.635 60.671 61.300 0.011 0.000 1.151 38 I CB 0.460 38.460 38.000 0.000 0.000 1.293 38 I HN -0.208 nan 8.210 nan 0.000 0.458 39 N N 4.650 123.349 118.700 -0.002 0.000 2.489 39 N HA 0.181 4.978 4.740 0.096 0.000 0.284 39 N C -0.531 174.965 175.510 -0.022 0.000 1.158 39 N CA -0.635 52.411 53.050 -0.007 0.000 0.965 39 N CB 1.083 39.571 38.487 0.001 0.000 1.195 39 N HN 0.522 nan 8.380 nan 0.000 0.506 40 E N 0.204 120.392 120.200 -0.021 0.000 2.652 40 E HA 0.052 4.459 4.350 0.096 0.000 0.255 40 E C 0.787 177.367 176.600 -0.034 0.000 0.952 40 E CA 0.897 57.280 56.400 -0.028 0.000 0.947 40 E CB -0.434 29.258 29.700 -0.014 0.000 0.912 40 E HN 0.734 nan 8.360 nan 0.000 0.489 41 G N 4.206 112.966 108.800 -0.066 0.000 2.258 41 G HA2 -0.371 3.646 3.960 0.096 0.000 0.274 41 G HA3 -0.371 3.646 3.960 0.096 0.000 0.274 41 G C 0.196 175.074 174.900 -0.037 0.000 1.021 41 G CA 0.689 45.750 45.100 -0.066 0.000 0.798 41 G HN 0.568 nan 8.290 nan 0.000 0.507 42 E N 0.772 120.946 120.200 -0.043 0.000 2.916 42 E HA 0.335 4.742 4.350 0.096 0.000 0.217 42 E C -2.204 174.393 176.600 -0.004 0.000 1.100 42 E CA -2.280 54.117 56.400 -0.005 0.000 0.891 42 E CB 1.275 30.978 29.700 0.004 0.000 1.311 42 E HN 0.273 nan 8.360 nan 0.000 0.421 43 P HA -0.084 nan 4.420 nan 0.000 0.263 43 P C -0.904 176.450 177.300 0.091 0.000 1.175 43 P CA 0.358 63.492 63.100 0.057 0.000 0.761 43 P CB 0.620 32.442 31.700 0.203 0.000 0.794 44 K N 1.848 122.305 120.400 0.095 0.000 2.316 44 K HA 0.430 4.808 4.320 0.096 0.000 0.251 44 K C 0.370 177.043 176.600 0.122 0.000 0.934 44 K CA -0.525 55.818 56.287 0.093 0.000 0.802 44 K CB 2.000 34.538 32.500 0.064 0.000 1.171 44 K HN 0.459 nan 8.250 nan 0.000 0.426 45 T N -0.272 114.350 114.554 0.114 0.000 2.928 45 T HA 0.806 5.214 4.350 0.096 0.000 0.284 45 T C 0.213 174.983 174.700 0.116 0.000 1.008 45 T CA -0.813 61.359 62.100 0.119 0.000 1.057 45 T CB 0.711 69.642 68.868 0.105 0.000 1.018 45 T HN 0.609 nan 8.240 nan 0.000 0.493 46 L N -1.348 119.947 121.223 0.119 0.000 2.794 46 L HA 0.737 5.135 4.340 0.096 0.000 0.261 46 L C -1.440 175.493 176.870 0.105 0.000 0.989 46 L CA -1.311 53.613 54.840 0.140 0.000 0.900 46 L CB 2.141 44.295 42.059 0.159 0.000 1.473 46 L HN 0.825 nan 8.230 nan 0.000 0.414 47 K N 2.034 122.486 120.400 0.087 0.000 2.323 47 K HA 0.750 5.127 4.320 0.096 0.000 0.259 47 K C -1.991 174.608 176.600 -0.003 0.000 0.947 47 K CA -0.675 55.626 56.287 0.024 0.000 0.819 47 K CB 1.960 34.453 32.500 -0.012 0.000 1.109 47 K HN 0.708 nan 8.250 nan 0.000 0.429 48 L N 5.892 127.089 121.223 -0.044 0.000 2.409 48 L HA 0.375 4.772 4.340 0.096 0.000 0.272 48 L C -0.680 176.069 176.870 -0.201 0.000 0.980 48 L CA -0.303 54.461 54.840 -0.126 0.000 0.826 48 L CB 1.388 43.367 42.059 -0.133 0.000 1.268 48 L HN 0.824 nan 8.230 nan 0.000 0.407 49 L N 5.812 126.870 121.223 -0.276 0.000 3.839 49 L HA -0.153 4.244 4.340 0.096 0.000 0.416 49 L C 1.225 178.005 176.870 -0.149 0.000 1.195 49 L CA 1.608 56.285 54.840 -0.272 0.000 0.946 49 L CB -1.788 40.074 42.059 -0.328 0.000 1.891 49 L HN 1.153 nan 8.230 nan 0.000 0.963 50 G N -2.128 106.609 108.800 -0.105 0.000 2.179 50 G HA2 -0.288 3.729 3.960 0.096 0.000 0.260 50 G HA3 -0.288 3.729 3.960 0.096 0.000 0.260 50 G C 0.296 175.184 174.900 -0.020 0.000 0.977 50 G CA 0.402 45.473 45.100 -0.048 0.000 0.641 50 G HN 0.520 nan 8.290 nan 0.000 0.533 51 E N 0.978 121.161 120.200 -0.028 0.000 2.197 51 E HA 0.341 4.748 4.350 0.096 0.000 0.281 51 E C -0.443 176.176 176.600 0.031 0.000 0.995 51 E CA -0.828 55.582 56.400 0.018 0.000 0.808 51 E CB 0.675 30.397 29.700 0.037 0.000 1.093 51 E HN 0.197 nan 8.360 nan 0.000 0.394 52 N N 3.298 122.029 118.700 0.051 0.000 2.458 52 N HA 0.232 5.029 4.740 0.096 0.000 0.270 52 N C -0.683 174.880 175.510 0.088 0.000 1.102 52 N CA 0.167 53.254 53.050 0.062 0.000 0.967 52 N CB 0.718 39.240 38.487 0.059 0.000 1.078 52 N HN 0.324 nan 8.380 nan 0.000 0.471 53 L N 1.795 123.080 121.223 0.103 0.000 2.323 53 L HA 0.593 4.990 4.340 0.096 0.000 0.265 53 L C -0.296 176.669 176.870 0.158 0.000 1.012 53 L CA -0.841 54.084 54.840 0.140 0.000 0.820 53 L CB 2.010 44.158 42.059 0.149 0.000 1.334 53 L HN 0.175 nan 8.230 nan 0.000 0.427 54 L N 1.878 123.226 121.223 0.207 0.000 2.362 54 L HA 0.677 5.075 4.340 0.096 0.000 0.275 54 L C -1.069 176.022 176.870 0.368 0.000 0.998 54 L CA -0.705 54.305 54.840 0.283 0.000 0.820 54 L CB 2.373 44.630 42.059 0.330 0.000 1.270 54 L HN 0.268 nan 8.230 nan 0.000 0.415 55 V N 2.815 122.892 119.914 0.271 0.000 2.680 55 V HA 0.600 4.778 4.120 0.096 0.000 0.309 55 V C -0.694 175.412 176.094 0.020 0.000 1.052 55 V CA -0.700 61.712 62.300 0.187 0.000 0.908 55 V CB 2.099 33.987 31.823 0.109 0.000 1.001 55 V HN 0.730 nan 8.190 nan 0.000 0.431 56 N N 2.398 120.997 118.700 -0.169 0.000 2.329 56 N HA 0.479 5.277 4.740 0.096 0.000 0.282 56 N C -1.241 174.124 175.510 -0.241 0.000 1.198 56 N CA -0.803 51.999 53.050 -0.413 0.000 0.790 56 N CB 2.787 40.510 38.487 -1.274 0.000 1.579 56 N HN 0.681 nan 8.380 nan 0.000 0.475 57 R N 2.892 123.280 120.500 -0.187 0.000 2.310 57 R HA 0.568 4.965 4.340 0.096 0.000 0.324 57 R C -0.990 175.266 176.300 -0.073 0.000 0.955 57 R CA -0.407 55.637 56.100 -0.094 0.000 0.830 57 R CB 0.324 30.585 30.300 -0.065 0.000 1.154 57 R HN 0.588 nan 8.270 nan 0.000 0.458 58 I N 4.333 124.921 120.570 0.030 0.000 2.447 58 I HA 0.187 4.414 4.170 0.096 0.000 0.287 58 I C -0.454 175.724 176.117 0.102 0.000 1.023 58 I CA -0.694 60.637 61.300 0.053 0.000 1.083 58 I CB 2.019 40.052 38.000 0.056 0.000 1.245 58 I HN 0.709 nan 8.210 nan 0.000 0.434 59 D N 5.269 125.699 120.400 0.050 0.000 2.772 59 D HA -0.193 4.505 4.640 0.096 0.000 0.233 59 D C 1.203 177.522 176.300 0.032 0.000 1.143 59 D CA 1.639 55.666 54.000 0.046 0.000 0.700 59 D CB -0.811 40.030 40.800 0.068 0.000 1.076 59 D HN 1.173 nan 8.370 nan 0.000 0.430 60 G N -0.303 108.504 108.800 0.011 0.000 2.328 60 G HA2 -0.398 3.619 3.960 0.096 0.000 0.256 60 G HA3 -0.398 3.619 3.960 0.096 0.000 0.256 60 G C 0.439 175.315 174.900 -0.040 0.000 1.014 60 G CA 0.976 46.069 45.100 -0.011 0.000 0.620 60 G HN 0.626 nan 8.290 nan 0.000 0.530 61 K N 0.601 120.971 120.400 -0.050 0.000 2.144 61 K HA 0.674 5.051 4.320 0.096 0.000 0.270 61 K C 0.367 176.773 176.600 -0.323 0.000 1.005 61 K CA -0.789 55.387 56.287 -0.185 0.000 0.932 61 K CB 0.373 32.735 32.500 -0.229 0.000 1.021 61 K HN 0.208 nan 8.250 nan 0.000 0.462 62 L N 4.193 125.189 121.223 -0.378 0.000 2.334 62 L HA 0.365 4.763 4.340 0.096 0.000 0.277 62 L C -0.956 175.609 176.870 -0.508 0.000 1.075 62 L CA -0.794 53.864 54.840 -0.302 0.000 0.804 62 L CB 0.584 42.573 42.059 -0.117 0.000 1.174 62 L HN 0.620 nan 8.230 nan 0.000 0.438 63 Y N 1.071 121.404 120.300 0.056 0.000 2.477 63 Y HA 0.435 5.043 4.550 0.096 0.000 0.347 63 Y C -0.327 175.724 175.900 0.252 0.000 0.981 63 Y CA -0.702 57.501 58.100 0.171 0.000 1.033 63 Y CB 2.092 40.693 38.460 0.236 0.000 1.245 63 Y HN 0.476 nan 8.280 nan 0.000 0.455 64 C N 5.323 124.886 119.300 0.438 0.000 2.396 64 C HA 0.849 5.366 4.460 0.096 0.000 0.321 64 C C -1.228 173.964 174.990 0.336 0.000 1.233 64 C CA -0.676 58.573 59.018 0.385 0.000 1.440 64 C CB -0.831 27.099 27.740 0.316 0.000 2.110 64 C HN 0.819 nan 8.230 nan 0.000 0.473 65 L N 4.758 126.163 121.223 0.302 0.000 2.370 65 L HA 0.530 4.928 4.340 0.096 0.000 0.266 65 L C -0.229 176.682 176.870 0.068 0.000 1.002 65 L CA -0.668 54.222 54.840 0.084 0.000 0.818 65 L CB 1.821 43.804 42.059 -0.126 0.000 1.325 65 L HN 0.651 nan 8.230 nan 0.000 0.418 66 K N 1.175 121.568 120.400 -0.012 0.000 2.412 66 K HA -0.034 4.343 4.320 0.096 0.000 0.281 66 K C -0.099 176.486 176.600 -0.026 0.000 1.027 66 K CA -0.200 56.104 56.287 0.027 0.000 0.989 66 K CB 0.537 33.032 32.500 -0.008 0.000 0.935 66 K HN 0.415 nan 8.250 nan 0.000 0.475 67 D N 4.552 124.973 120.400 0.034 0.000 2.801 67 D HA 0.053 4.750 4.640 0.096 0.000 0.232 67 D C -0.949 175.362 176.300 0.018 0.000 1.128 67 D CA 0.209 54.228 54.000 0.032 0.000 1.003 67 D CB -0.239 40.610 40.800 0.083 0.000 1.110 67 D HN 0.448 nan 8.370 nan 0.000 0.477 68 R N 2.072 122.549 120.500 -0.039 0.000 2.745 68 R HA 0.189 4.586 4.340 0.096 0.000 0.290 68 R C -1.272 174.972 176.300 -0.094 0.000 1.260 68 R CA -0.665 55.415 56.100 -0.032 0.000 1.045 68 R CB 0.268 30.561 30.300 -0.013 0.000 1.257 68 R HN 0.243 nan 8.270 nan 0.000 0.400 69 C N 5.216 124.471 119.300 -0.075 0.000 2.611 69 C HA 0.106 4.624 4.460 0.096 0.000 0.416 69 C C 2.027 176.974 174.990 -0.072 0.000 1.366 69 C CA -0.183 58.791 59.018 -0.074 0.000 1.761 69 C CB -0.404 27.291 27.740 -0.075 0.000 2.619 69 C HN 0.963 nan 8.230 nan 0.000 0.606 70 L N 4.219 125.450 121.223 0.015 0.000 2.275 70 L HA -0.085 4.312 4.340 0.096 0.000 0.215 70 L C 2.432 179.225 176.870 -0.128 0.000 1.119 70 L CA 1.264 56.122 54.840 0.030 0.000 0.790 70 L CB -0.855 41.362 42.059 0.264 0.000 0.919 70 L HN 0.860 nan 8.230 nan 0.000 0.443 71 H N 0.662 119.362 119.070 -0.616 0.000 2.300 71 H HA -0.023 4.591 4.556 0.096 0.000 0.302 71 H C 1.207 176.268 175.328 -0.445 0.000 1.049 71 H CA 0.904 56.415 56.048 -0.895 0.000 1.254 71 H CB 0.458 29.263 29.762 -1.595 0.000 1.396 71 H HN 0.050 nan 8.280 nan 0.000 0.518 72 R N -0.079 120.100 120.500 -0.535 0.000 2.546 72 R HA 0.146 4.544 4.340 0.096 0.000 0.320 72 R C 0.708 176.925 176.300 -0.139 0.000 1.021 72 R CA 0.458 56.331 56.100 -0.378 0.000 1.088 72 R CB 0.461 30.535 30.300 -0.377 0.000 1.278 72 R HN 0.715 nan 8.270 nan 0.000 0.557 73 G N 1.487 110.218 108.800 -0.116 0.000 2.225 73 G HA2 -0.301 3.717 3.960 0.096 0.000 0.267 73 G HA3 -0.301 3.717 3.960 0.096 0.000 0.267 73 G C 0.424 175.330 174.900 0.010 0.000 1.024 73 G CA 0.666 45.739 45.100 -0.044 0.000 0.784 73 G HN 0.297 nan 8.290 nan 0.000 0.507 74 V N -3.360 116.573 119.914 0.032 0.000 3.036 74 V HA 0.691 4.869 4.120 0.096 0.000 0.308 74 V C 0.549 176.728 176.094 0.142 0.000 1.070 74 V CA -0.959 61.419 62.300 0.130 0.000 1.056 74 V CB 1.351 33.310 31.823 0.228 0.000 1.084 74 V HN 0.344 nan 8.190 nan 0.000 0.471 75 Q N 1.158 121.084 119.800 0.210 0.000 2.286 75 Q HA 0.401 4.798 4.340 0.096 0.000 0.257 75 Q C 0.816 177.016 176.000 0.333 0.000 0.941 75 Q CA -0.301 55.615 55.803 0.188 0.000 0.912 75 Q CB 1.571 30.395 28.738 0.143 0.000 1.192 75 Q HN 0.757 nan 8.270 nan 0.000 0.410 76 L N 1.344 122.708 121.223 0.234 0.000 2.191 76 L HA -0.185 4.212 4.340 0.096 0.000 0.212 76 L C 2.142 179.227 176.870 0.358 0.000 1.103 76 L CA 1.126 56.149 54.840 0.305 0.000 0.769 76 L CB -0.391 41.749 42.059 0.135 0.000 0.908 76 L HN 0.649 nan 8.230 nan 0.000 0.438 77 S N -1.292 114.547 115.700 0.232 0.000 2.555 77 S HA -0.044 4.483 4.470 0.096 0.000 0.230 77 S C 1.787 176.431 174.600 0.074 0.000 0.978 77 S CA 0.348 58.644 58.200 0.161 0.000 0.934 77 S CB -0.427 62.851 63.200 0.131 0.000 0.766 77 S HN 0.176 nan 8.310 nan 0.000 0.533 78 V N 1.087 121.023 119.914 0.037 0.000 2.490 78 V HA 0.061 4.238 4.120 0.096 0.000 0.250 78 V C 1.291 177.179 176.094 -0.342 0.000 1.061 78 V CA 1.634 63.807 62.300 -0.211 0.000 1.064 78 V CB -0.626 30.948 31.823 -0.416 0.000 0.670 78 V HN 0.629 nan 8.190 nan 0.000 0.461 79 K N 0.229 120.439 120.400 -0.317 0.000 2.832 79 K HA 0.303 4.680 4.320 0.096 0.000 0.243 79 K C -1.195 175.475 176.600 0.117 0.000 1.117 79 K CA -0.323 55.852 56.287 -0.186 0.000 1.068 79 K CB 1.504 33.773 32.500 -0.384 0.000 1.286 79 K HN 0.037 nan 8.250 nan 0.000 0.553 80 V N 2.949 122.942 119.914 0.131 0.000 2.599 80 V HA 0.036 4.213 4.120 0.096 0.000 0.300 80 V C 0.190 176.400 176.094 0.194 0.000 1.034 80 V CA 0.580 63.000 62.300 0.201 0.000 1.115 80 V CB 0.966 32.900 31.823 0.184 0.000 0.934 80 V HN 0.687 nan 8.190 nan 0.000 0.485 81 E N 3.125 123.460 120.200 0.225 0.000 2.731 81 E HA 0.278 4.685 4.350 0.096 0.000 0.248 81 E C -1.339 175.377 176.600 0.193 0.000 1.084 81 E CA -0.416 56.100 56.400 0.193 0.000 0.776 81 E CB 1.221 31.042 29.700 0.201 0.000 1.404 81 E HN 0.709 nan 8.360 nan 0.000 0.395 82 C N 4.164 123.583 119.300 0.198 0.000 2.116 82 C HA 0.194 4.712 4.460 0.096 0.000 0.367 82 C C 1.710 176.794 174.990 0.157 0.000 1.039 82 C CA -0.725 58.426 59.018 0.222 0.000 1.465 82 C CB -0.590 27.312 27.740 0.269 0.000 1.783 82 C HN 0.607 nan 8.230 nan 0.000 0.470 83 K N 1.351 121.830 120.400 0.132 0.000 2.097 83 K HA -0.084 4.294 4.320 0.096 0.000 0.206 83 K C 1.219 177.871 176.600 0.088 0.000 1.049 83 K CA 1.197 57.542 56.287 0.097 0.000 0.933 83 K CB -0.103 32.444 32.500 0.078 0.000 0.717 83 K HN 0.793 nan 8.250 nan 0.000 0.442 84 T N -3.551 111.065 114.554 0.103 0.000 2.901 84 T HA 0.310 4.718 4.350 0.096 0.000 0.293 84 T C 0.849 175.619 174.700 0.118 0.000 1.084 84 T CA -0.910 61.244 62.100 0.090 0.000 1.008 84 T CB 2.653 71.562 68.868 0.070 0.000 1.170 84 T HN -0.076 nan 8.240 nan 0.000 0.509 85 K N 0.624 121.077 120.400 0.089 0.000 2.074 85 K HA -0.140 4.238 4.320 0.096 0.000 0.209 85 K C 1.818 178.485 176.600 0.112 0.000 1.048 85 K CA 2.079 58.415 56.287 0.082 0.000 0.926 85 K CB -0.439 32.091 32.500 0.051 0.000 0.713 85 K HN 0.715 nan 8.250 nan 0.000 0.444 86 S N -0.561 115.214 115.700 0.125 0.000 2.597 86 S HA 0.048 4.575 4.470 0.096 0.000 0.224 86 S C 0.201 174.975 174.600 0.290 0.000 0.955 86 S CA -0.092 58.205 58.200 0.161 0.000 0.933 86 S CB 0.037 63.277 63.200 0.067 0.000 0.788 86 S HN 0.383 nan 8.310 nan 0.000 0.488 87 T N -1.184 113.562 114.554 0.320 0.000 2.841 87 T HA 0.739 5.146 4.350 0.096 0.000 0.296 87 T C -1.010 173.825 174.700 0.224 0.000 1.166 87 T CA -0.928 61.286 62.100 0.190 0.000 1.007 87 T CB 1.582 70.495 68.868 0.074 0.000 1.253 87 T HN 0.321 nan 8.240 nan 0.000 0.511 88 I N 0.534 121.097 120.570 -0.012 0.000 2.619 88 I HA 0.590 4.818 4.170 0.096 0.000 0.292 88 I C -1.294 174.869 176.117 0.075 0.000 1.100 88 I CA -0.487 60.845 61.300 0.053 0.000 1.043 88 I CB 2.236 40.130 38.000 -0.177 0.000 1.239 88 I HN 0.836 nan 8.210 nan 0.000 0.420 89 T N 6.604 121.231 114.554 0.122 0.000 2.772 89 T HA 0.186 4.594 4.350 0.096 0.000 0.288 89 T C -0.447 174.337 174.700 0.141 0.000 0.994 89 T CA -0.198 61.970 62.100 0.113 0.000 0.951 89 T CB 0.761 69.685 68.868 0.094 0.000 0.933 89 T HN 0.704 nan 8.240 nan 0.000 0.447 90 C N 6.489 125.867 119.300 0.130 0.000 2.538 90 C HA 0.047 4.565 4.460 0.096 0.000 0.408 90 C C 2.096 177.058 174.990 -0.046 0.000 1.421 90 C CA -0.520 58.501 59.018 0.005 0.000 1.642 90 C CB -0.763 26.946 27.740 -0.052 0.000 2.553 90 C HN 1.040 nan 8.230 nan 0.000 0.604 91 W N 5.159 126.532 121.300 0.121 0.000 2.611 91 W HA -0.052 4.646 4.660 0.063 0.000 0.251 91 W C 1.317 177.899 176.519 0.105 0.000 1.265 91 W CA 0.283 57.680 57.345 0.087 0.000 1.295 91 W CB -1.166 28.318 29.460 0.039 0.000 1.129 91 W HN 0.828 nan 8.180 nan 0.000 0.630 92 Y N 2.090 121.866 120.300 -0.873 0.000 2.159 92 Y HA -0.052 4.521 4.550 0.039 0.000 0.285 92 Y C 1.497 177.017 175.900 -0.634 0.000 1.106 92 Y CA 1.580 59.151 58.100 -0.883 0.000 1.095 92 Y CB -0.936 36.762 38.460 -1.271 0.000 1.015 92 Y HN -0.029 nan 8.280 nan 0.000 0.491 93 H N -0.894 118.124 119.070 -0.085 0.000 2.581 93 H HA 0.534 5.142 4.556 0.087 0.000 0.275 93 H C 0.871 176.251 175.328 0.087 0.000 1.126 93 H CA 0.305 56.334 56.048 -0.032 0.000 1.097 93 H CB 0.260 29.957 29.762 -0.107 0.000 1.626 93 H HN 0.307 nan 8.280 nan 0.000 0.565 94 A N -0.349 122.552 122.820 0.134 0.000 2.860 94 A HA -0.225 4.153 4.320 0.096 0.000 0.267 94 A C -0.330 177.356 177.584 0.171 0.000 1.421 94 A CA 0.264 52.380 52.037 0.132 0.000 0.831 94 A CB -2.482 16.576 19.000 0.095 0.000 1.041 94 A HN 0.411 nan 8.150 nan 0.000 0.623 95 W N 0.327 121.545 121.300 -0.137 0.000 2.251 95 W HA 0.483 5.204 4.660 0.103 0.000 0.327 95 W C 0.647 176.931 176.519 -0.392 0.000 1.361 95 W CA 0.954 58.118 57.345 -0.301 0.000 1.234 95 W CB 0.354 29.618 29.460 -0.327 0.000 1.212 95 W HN 0.316 nan 8.180 nan 0.000 0.557 96 T N 4.801 119.173 114.554 -0.302 0.000 2.779 96 T HA 0.472 4.880 4.350 0.096 0.000 0.280 96 T C -1.101 173.338 174.700 -0.436 0.000 0.987 96 T CA -0.409 61.534 62.100 -0.262 0.000 0.966 96 T CB 0.558 69.349 68.868 -0.128 0.000 0.933 96 T HN 0.032 nan 8.240 nan 0.000 0.442 97 Y N 0.958 121.204 120.300 -0.091 0.000 2.509 97 Y HA 0.561 5.167 4.550 0.092 0.000 0.341 97 Y C 0.776 176.556 175.900 -0.199 0.000 1.038 97 Y CA -1.433 56.584 58.100 -0.139 0.000 1.089 97 Y CB 1.345 39.699 38.460 -0.176 0.000 1.241 97 Y HN 0.321 nan 8.280 nan 0.000 0.468 98 R N 1.130 121.638 120.500 0.013 0.000 2.254 98 R HA 0.080 4.478 4.340 0.096 0.000 0.318 98 R C -0.167 176.103 176.300 -0.050 0.000 1.031 98 R CA -0.366 55.722 56.100 -0.021 0.000 0.905 98 R CB 0.680 30.980 30.300 -0.000 0.000 1.050 98 R HN 0.893 nan 8.270 nan 0.000 0.456 99 W N 1.437 122.688 121.300 -0.083 0.000 2.350 99 W HA -0.189 4.529 4.660 0.097 0.000 0.289 99 W C 2.033 178.403 176.519 -0.249 0.000 1.215 99 W CA 1.040 58.295 57.345 -0.149 0.000 1.236 99 W CB 0.069 29.378 29.460 -0.252 0.000 1.130 99 W HN 0.708 nan 8.180 nan 0.000 0.541 100 E N 0.262 120.383 120.200 -0.132 0.000 2.110 100 E HA -0.234 4.174 4.350 0.096 0.000 0.193 100 E C 1.086 177.734 176.600 0.081 0.000 0.988 100 E CA 1.684 58.021 56.400 -0.105 0.000 0.804 100 E CB -0.067 29.577 29.700 -0.092 0.000 0.745 100 E HN 0.328 nan 8.360 nan 0.000 0.458 101 D N -2.947 117.483 120.400 0.051 0.000 2.530 101 D HA 0.115 4.813 4.640 0.096 0.000 0.253 101 D C 1.016 177.336 176.300 0.034 0.000 1.338 101 D CA 0.531 54.564 54.000 0.055 0.000 0.806 101 D CB 0.164 40.990 40.800 0.044 0.000 1.160 101 D HN 0.242 nan 8.370 nan 0.000 0.514 102 G N 0.439 109.254 108.800 0.024 0.000 2.196 102 G HA2 -0.305 3.712 3.960 0.096 0.000 0.268 102 G HA3 -0.305 3.712 3.960 0.096 0.000 0.268 102 G C 0.372 175.341 174.900 0.115 0.000 0.975 102 G CA 0.443 45.554 45.100 0.017 0.000 0.648 102 G HN 0.452 nan 8.290 nan 0.000 0.538 103 V N 1.314 121.273 119.914 0.075 0.000 2.599 103 V HA 0.247 4.425 4.120 0.096 0.000 0.300 103 V C 1.087 177.214 176.094 0.055 0.000 1.034 103 V CA 0.183 62.519 62.300 0.061 0.000 1.115 103 V CB 1.364 33.192 31.823 0.009 0.000 0.934 103 V HN 0.510 nan 8.190 nan 0.000 0.485 104 L N 7.504 128.732 121.223 0.007 0.000 2.433 104 L HA 0.175 4.572 4.340 0.096 0.000 0.284 104 L C 1.051 177.790 176.870 -0.219 0.000 1.120 104 L CA 0.314 55.019 54.840 -0.225 0.000 0.879 104 L CB 0.103 42.000 42.059 -0.271 0.000 1.232 104 L HN 0.941 nan 8.230 nan 0.000 0.454 105 C N 1.363 120.540 119.300 -0.205 0.000 2.674 105 C HA 0.466 4.984 4.460 0.096 0.000 0.276 105 C C 0.309 175.191 174.990 -0.181 0.000 1.300 105 C CA -0.351 58.574 59.018 -0.156 0.000 1.732 105 C CB -0.532 27.150 27.740 -0.096 0.000 2.076 105 C HN 0.769 nan 8.230 nan 0.000 0.548 106 D N -0.313 119.946 120.400 -0.235 0.000 2.622 106 D HA 0.508 5.206 4.640 0.096 0.000 0.255 106 D C -1.392 174.738 176.300 -0.285 0.000 1.246 106 D CA -0.208 53.660 54.000 -0.220 0.000 0.795 106 D CB 1.910 42.627 40.800 -0.137 0.000 1.369 106 D HN 0.232 nan 8.370 nan 0.000 0.425 107 I N 2.210 122.627 120.570 -0.255 0.000 2.540 107 I HA 0.050 4.277 4.170 0.096 0.000 0.280 107 I C 0.748 176.790 176.117 -0.125 0.000 1.083 107 I CA -0.481 60.669 61.300 -0.250 0.000 1.080 107 I CB 1.897 39.622 38.000 -0.458 0.000 1.205 107 I HN 0.136 nan 8.210 nan 0.000 0.459 108 L N 3.669 124.860 121.223 -0.053 0.000 2.187 108 L HA -0.164 4.233 4.340 0.096 0.000 0.213 108 L C 2.595 179.461 176.870 -0.006 0.000 1.100 108 L CA 2.234 57.062 54.840 -0.020 0.000 0.765 108 L CB -0.977 41.089 42.059 0.013 0.000 0.904 108 L HN 0.761 nan 8.230 nan 0.000 0.437 109 T N -4.641 109.920 114.554 0.011 0.000 3.088 109 T HA -0.014 4.393 4.350 0.096 0.000 0.259 109 T C 0.879 175.572 174.700 -0.012 0.000 1.122 109 T CA 0.314 62.429 62.100 0.025 0.000 1.095 109 T CB -0.338 68.580 68.868 0.083 0.000 0.930 109 T HN 0.412 nan 8.240 nan 0.000 0.508 110 N N 0.725 119.390 118.700 -0.060 0.000 2.976 110 N HA 0.223 5.021 4.740 0.096 0.000 0.220 110 N C -2.865 172.570 175.510 -0.125 0.000 1.428 110 N CA -1.130 51.869 53.050 -0.086 0.000 0.748 110 N CB 1.517 39.946 38.487 -0.097 0.000 1.484 110 N HN -0.134 nan 8.380 nan 0.000 0.578 111 P HA -0.102 nan 4.420 nan 0.000 0.223 111 P C 1.198 178.431 177.300 -0.112 0.000 1.144 111 P CA 1.351 64.388 63.100 -0.105 0.000 0.783 111 P CB 0.178 31.835 31.700 -0.072 0.000 0.771 112 T N -6.143 108.350 114.554 -0.103 0.000 3.060 112 T HA 0.122 4.529 4.350 0.096 0.000 0.249 112 T C 0.929 175.557 174.700 -0.120 0.000 1.079 112 T CA -0.251 61.790 62.100 -0.097 0.000 1.013 112 T CB -0.709 68.116 68.868 -0.072 0.000 0.975 112 T HN -0.052 nan 8.240 nan 0.000 0.518 113 S N 0.948 116.553 115.700 -0.157 0.000 2.573 113 S HA 0.321 4.849 4.470 0.096 0.000 0.297 113 S C 1.587 176.070 174.600 -0.196 0.000 1.280 113 S CA 0.105 58.189 58.200 -0.193 0.000 1.061 113 S CB 0.132 63.157 63.200 -0.291 0.000 0.812 113 S HN 0.619 nan 8.310 nan 0.000 0.500 114 A N 4.780 127.502 122.820 -0.163 0.000 2.168 114 A HA 0.008 4.386 4.320 0.096 0.000 0.215 114 A C 2.083 179.561 177.584 -0.177 0.000 1.152 114 A CA 0.548 52.500 52.037 -0.142 0.000 0.716 114 A CB -0.239 18.701 19.000 -0.100 0.000 0.794 114 A HN 0.860 nan 8.150 nan 0.000 0.465 115 Q N -0.174 119.469 119.800 -0.261 0.000 2.245 115 Q HA 0.090 4.487 4.340 0.096 0.000 0.201 115 Q C 0.492 176.281 176.000 -0.352 0.000 0.955 115 Q CA 0.285 55.893 55.803 -0.324 0.000 0.870 115 Q CB -0.264 28.152 28.738 -0.537 0.000 0.945 115 Q HN 0.690 nan 8.270 nan 0.000 0.461 116 I N 1.224 121.575 120.570 -0.366 0.000 2.821 116 I HA -0.147 4.080 4.170 0.096 0.000 0.294 116 I C 1.332 177.323 176.117 -0.209 0.000 1.210 116 I CA 1.159 62.270 61.300 -0.316 0.000 1.430 116 I CB -0.012 37.827 38.000 -0.268 0.000 1.356 116 I HN 0.416 nan 8.210 nan 0.000 0.563 117 G N 5.536 114.226 108.800 -0.183 0.000 2.184 117 G HA2 -0.319 3.699 3.960 0.096 0.000 0.264 117 G HA3 -0.319 3.699 3.960 0.096 0.000 0.264 117 G C 0.906 175.751 174.900 -0.092 0.000 0.975 117 G CA 0.096 45.125 45.100 -0.117 0.000 0.642 117 G HN 0.708 nan 8.290 nan 0.000 0.536 118 R N -0.544 119.891 120.500 -0.108 0.000 2.577 118 R HA 0.248 4.645 4.340 0.096 0.000 0.344 118 R C 0.012 176.286 176.300 -0.044 0.000 1.037 118 R CA -0.063 55.994 56.100 -0.071 0.000 1.102 118 R CB 0.494 30.748 30.300 -0.076 0.000 1.313 118 R HN 0.338 nan 8.270 nan 0.000 0.561 119 Q N 0.659 120.438 119.800 -0.035 0.000 2.456 119 Q HA 0.408 4.806 4.340 0.096 0.000 0.283 119 Q C -1.280 174.762 176.000 0.070 0.000 1.084 119 Q CA -0.619 55.207 55.803 0.037 0.000 0.801 119 Q CB 3.172 31.964 28.738 0.090 0.000 1.434 119 Q HN -0.086 nan 8.270 nan 0.000 0.419 120 K N 1.385 121.844 120.400 0.098 0.000 2.535 120 K HA 0.376 4.754 4.320 0.096 0.000 0.250 120 K C -1.356 175.286 176.600 0.070 0.000 0.948 120 K CA -0.673 55.668 56.287 0.091 0.000 0.796 120 K CB 1.547 34.068 32.500 0.036 0.000 1.216 120 K HN 0.451 nan 8.250 nan 0.000 0.432 121 L N 3.344 124.597 121.223 0.051 0.000 2.397 121 L HA 0.351 4.748 4.340 0.096 0.000 0.271 121 L C -0.271 176.518 176.870 -0.136 0.000 1.148 121 L CA 0.064 54.827 54.840 -0.128 0.000 0.825 121 L CB 0.689 42.466 42.059 -0.470 0.000 1.117 121 L HN 0.581 nan 8.230 nan 0.000 0.456 122 K N 2.341 122.642 120.400 -0.166 0.000 2.451 122 K HA 0.254 4.632 4.320 0.096 0.000 0.280 122 K C -0.612 175.806 176.600 -0.302 0.000 1.020 122 K CA 0.525 56.663 56.287 -0.248 0.000 1.008 122 K CB 0.135 32.467 32.500 -0.280 0.000 0.917 122 K HN 0.834 nan 8.250 nan 0.000 0.478 123 T N 1.222 115.571 114.554 -0.341 0.000 2.907 123 T HA 0.560 4.967 4.350 0.096 0.000 0.292 123 T C -1.095 173.397 174.700 -0.348 0.000 1.043 123 T CA -0.773 61.200 62.100 -0.212 0.000 1.003 123 T CB 0.682 69.537 68.868 -0.021 0.000 1.084 123 T HN 0.322 nan 8.240 nan 0.000 0.483 124 Y N 0.582 120.941 120.300 0.098 0.000 2.425 124 Y HA 0.544 5.151 4.550 0.095 0.000 0.344 124 Y C -2.550 173.417 175.900 0.111 0.000 0.969 124 Y CA -2.602 55.546 58.100 0.080 0.000 1.052 124 Y CB 1.887 40.372 38.460 0.043 0.000 1.215 124 Y HN 0.512 nan 8.280 nan 0.000 0.451 125 P HA 0.140 nan 4.420 nan 0.000 0.268 125 P C -1.107 176.366 177.300 0.288 0.000 1.205 125 P CA 0.079 63.310 63.100 0.220 0.000 0.771 125 P CB 0.641 32.408 31.700 0.111 0.000 0.858 126 V N 3.471 123.574 119.914 0.316 0.000 2.735 126 V HA 0.537 4.714 4.120 0.096 0.000 0.310 126 V C -0.303 175.968 176.094 0.295 0.000 1.061 126 V CA -0.491 62.006 62.300 0.329 0.000 0.913 126 V CB 1.844 33.768 31.823 0.168 0.000 1.005 126 V HN 0.482 nan 8.190 nan 0.000 0.428 127 Q N 1.998 121.971 119.800 0.288 0.000 2.315 127 Q HA 0.474 4.871 4.340 0.096 0.000 0.273 127 Q C -1.401 174.631 176.000 0.054 0.000 1.053 127 Q CA -0.597 55.239 55.803 0.056 0.000 0.817 127 Q CB 2.827 31.428 28.738 -0.228 0.000 1.326 127 Q HN 0.837 nan 8.270 nan 0.000 0.423 128 E N 1.146 121.348 120.200 0.005 0.000 2.175 128 E HA 0.706 5.114 4.350 0.096 0.000 0.278 128 E C -1.342 175.259 176.600 0.000 0.000 0.969 128 E CA -0.563 55.862 56.400 0.041 0.000 0.796 128 E CB 1.853 31.561 29.700 0.014 0.000 1.104 128 E HN 0.546 nan 8.360 nan 0.000 0.395 129 A N 3.274 126.140 122.820 0.075 0.000 2.465 129 A HA 0.383 4.761 4.320 0.096 0.000 0.292 129 A C -0.535 177.106 177.584 0.095 0.000 1.041 129 A CA -0.802 51.234 52.037 -0.000 0.000 0.718 129 A CB 0.871 19.776 19.000 -0.158 0.000 1.266 129 A HN 0.476 nan 8.150 nan 0.000 0.403 130 K N 1.027 121.413 120.400 -0.023 0.000 3.069 130 K HA -0.208 4.169 4.320 0.096 0.000 0.267 130 K C 0.983 177.632 176.600 0.082 0.000 1.082 130 K CA 1.705 57.958 56.287 -0.056 0.000 0.782 130 K CB -1.940 30.385 32.500 -0.292 0.000 1.230 130 K HN 2.613 nan 8.250 nan 0.000 0.488 131 G N -1.491 107.368 108.800 0.097 0.000 2.155 131 G HA2 -0.374 3.643 3.960 0.096 0.000 0.257 131 G HA3 -0.374 3.643 3.960 0.096 0.000 0.257 131 G C 0.324 175.393 174.900 0.282 0.000 0.983 131 G CA 0.404 45.594 45.100 0.150 0.000 0.676 131 G HN 0.456 nan 8.290 nan 0.000 0.528 132 C N 0.077 119.534 119.300 0.261 0.000 2.382 132 C HA 0.681 5.198 4.460 0.096 0.000 0.327 132 C C 0.690 175.678 174.990 -0.003 0.000 1.250 132 C CA -0.926 58.172 59.018 0.133 0.000 1.707 132 C CB 1.657 29.478 27.740 0.136 0.000 2.272 132 C HN 0.358 nan 8.230 nan 0.000 0.506 133 V N 3.587 123.362 119.914 -0.231 0.000 2.364 133 V HA 0.352 4.530 4.120 0.096 0.000 0.272 133 V C -0.503 175.380 176.094 -0.352 0.000 1.036 133 V CA 0.053 62.256 62.300 -0.161 0.000 0.880 133 V CB 0.034 31.779 31.823 -0.129 0.000 0.991 133 V HN 0.661 nan 8.190 nan 0.000 0.460 134 F N 5.170 125.041 119.950 -0.132 0.000 2.436 134 F HA 0.621 5.205 4.527 0.096 0.000 0.340 134 F C 0.255 176.215 175.800 0.266 0.000 1.113 134 F CA -0.661 57.324 58.000 -0.024 0.000 1.022 134 F CB 1.423 40.396 39.000 -0.046 0.000 1.128 134 F HN 0.246 nan 8.300 nan 0.000 0.466 135 I N 3.438 124.235 120.570 0.378 0.000 2.433 135 I HA 0.163 4.390 4.170 0.096 0.000 0.292 135 I C -1.159 175.065 176.117 0.178 0.000 1.001 135 I CA -1.086 60.383 61.300 0.282 0.000 1.119 135 I CB 1.673 39.727 38.000 0.091 0.000 1.289 135 I HN 0.486 nan 8.210 nan 0.000 0.438 136 Y N 7.515 127.609 120.300 -0.343 0.000 2.595 136 Y HA 0.225 4.833 4.550 0.096 0.000 0.347 136 Y C -0.270 175.395 175.900 -0.391 0.000 1.025 136 Y CA -0.584 57.045 58.100 -0.785 0.000 1.295 136 Y CB 0.476 37.998 38.460 -1.564 0.000 1.147 136 Y HN 0.373 nan 8.280 nan 0.000 0.515 137 L N 7.234 128.098 121.223 -0.599 0.000 2.384 137 L HA 0.455 4.852 4.340 0.096 0.000 0.258 137 L C 0.181 176.614 176.870 -0.728 0.000 1.266 137 L CA 0.569 54.963 54.840 -0.743 0.000 1.162 137 L CB -1.096 40.681 42.059 -0.470 0.000 1.375 137 L HN 0.902 nan 8.230 nan 0.000 0.420 138 G N 3.167 111.562 108.800 -0.675 0.000 2.600 138 G HA2 0.416 4.433 3.960 0.096 0.000 0.293 138 G HA3 0.416 4.433 3.960 0.096 0.000 0.293 138 G C -1.672 173.250 174.900 0.036 0.000 1.408 138 G CA -0.595 44.202 45.100 -0.504 0.000 0.782 138 G HN 0.304 nan 8.290 nan 0.000 0.482 139 D N -0.348 120.113 120.400 0.101 0.000 2.252 139 D HA 0.631 5.328 4.640 0.096 0.000 0.245 139 D C 0.787 177.191 176.300 0.173 0.000 1.009 139 D CA 1.004 55.095 54.000 0.152 0.000 0.870 139 D CB 1.808 42.674 40.800 0.110 0.000 1.251 139 D HN 1.305 nan 8.370 nan 0.000 0.460 140 G N 1.591 110.466 108.800 0.125 0.000 2.725 140 G HA2 -0.187 3.831 3.960 0.096 0.000 0.220 140 G HA3 -0.187 3.831 3.960 0.096 0.000 0.220 140 G C -0.846 174.099 174.900 0.075 0.000 1.357 140 G CA -0.830 44.323 45.100 0.088 0.000 0.866 140 G HN 0.521 nan 8.290 nan 0.000 0.548 141 D N 2.421 122.833 120.400 0.020 0.000 2.417 141 D HA 0.385 5.083 4.640 0.096 0.000 0.250 141 D C -1.163 175.045 176.300 -0.154 0.000 1.166 141 D CA -0.002 53.977 54.000 -0.036 0.000 0.881 141 D CB 0.973 41.761 40.800 -0.020 0.000 1.164 141 D HN 0.420 nan 8.370 nan 0.000 0.467 142 P HA 0.240 nan 4.420 nan 0.000 0.274 142 P C -2.454 174.650 177.300 -0.325 0.000 1.237 142 P CA -1.016 61.575 63.100 -0.847 0.000 0.793 142 P CB 0.387 31.402 31.700 -1.141 0.000 0.977 143 P HA 0.410 nan 4.420 nan 0.000 0.281 143 P C -2.694 174.685 177.300 0.133 0.000 1.281 143 P CA -2.165 60.931 63.100 -0.007 0.000 0.811 143 P CB -0.852 30.863 31.700 0.025 0.000 1.154 144 P HA 0.024 nan 4.420 nan 0.000 0.268 144 P C 1.054 178.275 177.300 -0.132 0.000 1.205 144 P CA -0.176 62.893 63.100 -0.051 0.000 0.771 144 P CB 0.218 31.876 31.700 -0.069 0.000 0.858 145 L N 4.640 125.579 121.223 -0.473 0.000 2.042 145 L HA -0.218 4.179 4.340 0.096 0.000 0.210 145 L C 2.099 178.718 176.870 -0.419 0.000 1.076 145 L CA 2.328 56.654 54.840 -0.857 0.000 0.749 145 L CB -1.527 39.858 42.059 -1.123 0.000 0.893 145 L HN 0.447 nan 8.230 nan 0.000 0.432 146 A N -0.370 122.274 122.820 -0.294 0.000 1.997 146 A HA -0.330 4.047 4.320 0.096 0.000 0.221 146 A C 2.546 180.057 177.584 -0.122 0.000 1.172 146 A CA 2.105 54.028 52.037 -0.191 0.000 0.645 146 A CB -0.820 18.090 19.000 -0.150 0.000 0.813 146 A HN 0.576 nan 8.150 nan 0.000 0.454 147 R N -0.517 119.949 120.500 -0.056 0.000 2.120 147 R HA -0.141 4.256 4.340 0.096 0.000 0.234 147 R C 0.019 176.366 176.300 0.078 0.000 1.123 147 R CA 1.675 57.790 56.100 0.025 0.000 0.975 147 R CB -0.160 30.189 30.300 0.081 0.000 0.866 147 R HN 0.412 nan 8.270 nan 0.000 0.446 148 D N 0.500 120.963 120.400 0.105 0.000 2.525 148 D HA 0.052 4.749 4.640 0.096 0.000 0.229 148 D C -0.343 176.033 176.300 0.126 0.000 1.202 148 D CA 0.257 54.367 54.000 0.184 0.000 0.828 148 D CB 0.951 41.949 40.800 0.329 0.000 1.008 148 D HN 0.276 nan 8.370 nan 0.000 0.493 149 T N -1.798 112.737 114.554 -0.033 0.000 2.893 149 T HA 0.560 4.967 4.350 0.096 0.000 0.291 149 T C -3.004 171.499 174.700 -0.328 0.000 1.028 149 T CA -2.060 59.988 62.100 -0.088 0.000 0.995 149 T CB 3.193 72.003 68.868 -0.098 0.000 1.051 149 T HN -0.256 nan 8.240 nan 0.000 0.470 150 P HA 0.357 nan 4.420 nan 0.000 0.274 150 P C -2.782 174.248 177.300 -0.450 0.000 1.237 150 P CA -1.693 60.939 63.100 -0.780 0.000 0.793 150 P CB -0.594 30.872 31.700 -0.391 0.000 0.977 151 P HA -0.024 nan 4.420 nan 0.000 0.265 151 P C 0.046 177.378 177.300 0.053 0.000 1.187 151 P CA 0.842 63.833 63.100 -0.181 0.000 0.766 151 P CB -0.317 31.325 31.700 -0.097 0.000 0.820 152 N N -0.501 118.216 118.700 0.028 0.000 2.972 152 N HA -0.281 4.516 4.740 0.096 0.000 0.225 152 N C 0.538 176.044 175.510 -0.007 0.000 0.883 152 N CA 0.961 54.057 53.050 0.076 0.000 1.010 152 N CB -2.342 36.271 38.487 0.210 0.000 1.052 152 N HN 0.393 nan 8.380 nan 0.000 0.598 153 F N 1.133 120.873 119.950 -0.350 0.000 2.186 153 F HA 0.142 4.727 4.527 0.096 0.000 0.299 153 F C 1.398 177.011 175.800 -0.312 0.000 1.090 153 F CA 1.273 58.861 58.000 -0.687 0.000 1.307 153 F CB 0.040 38.594 39.000 -0.743 0.000 1.019 153 F HN 0.129 nan 8.300 nan 0.000 0.489 154 L N 0.117 121.224 121.223 -0.193 0.000 2.629 154 L HA 0.084 4.482 4.340 0.096 0.000 0.230 154 L C -0.175 176.582 176.870 -0.187 0.000 1.151 154 L CA -0.344 54.361 54.840 -0.226 0.000 0.924 154 L CB -0.785 41.191 42.059 -0.138 0.000 1.137 154 L HN -0.117 nan 8.230 nan 0.000 0.457 155 D N 0.872 121.177 120.400 -0.158 0.000 2.443 155 D HA -0.067 4.630 4.640 0.096 0.000 0.239 155 D C 0.991 177.220 176.300 -0.119 0.000 1.136 155 D CA 0.155 54.091 54.000 -0.106 0.000 0.879 155 D CB 0.939 41.702 40.800 -0.062 0.000 1.195 155 D HN 0.040 nan 8.370 nan 0.000 0.443 156 D N 1.607 121.952 120.400 -0.092 0.000 2.133 156 D HA -0.218 4.479 4.640 0.096 0.000 0.192 156 D C 1.125 177.377 176.300 -0.081 0.000 1.001 156 D CA 1.506 55.455 54.000 -0.085 0.000 0.844 156 D CB -0.083 40.678 40.800 -0.064 0.000 0.944 156 D HN 0.618 nan 8.370 nan 0.000 0.447 157 D N -0.848 119.510 120.400 -0.069 0.000 2.349 157 D HA -0.017 4.680 4.640 0.096 0.000 0.215 157 D C 0.744 177.000 176.300 -0.073 0.000 1.016 157 D CA -0.202 53.760 54.000 -0.063 0.000 0.870 157 D CB -0.256 40.514 40.800 -0.050 0.000 0.917 157 D HN -0.008 nan 8.370 nan 0.000 0.524 158 M N 1.813 121.360 119.600 -0.088 0.000 2.292 158 M HA 0.160 4.698 4.480 0.096 0.000 0.342 158 M C -0.524 175.717 176.300 -0.099 0.000 1.538 158 M CA -0.356 54.891 55.300 -0.088 0.000 1.163 158 M CB 0.501 33.042 32.600 -0.097 0.000 1.823 158 M HN -0.118 nan 8.290 nan 0.000 0.462 159 E N 5.186 125.351 120.200 -0.058 0.000 2.194 159 E HA 0.312 4.719 4.350 0.096 0.000 0.284 159 E C -1.318 175.343 176.600 0.102 0.000 1.035 159 E CA -0.112 56.298 56.400 0.016 0.000 0.836 159 E CB 0.370 30.127 29.700 0.094 0.000 1.070 159 E HN 0.592 nan 8.360 nan 0.000 0.401 160 I N 6.487 127.074 120.570 0.029 0.000 2.354 160 I HA 0.340 4.567 4.170 0.096 0.000 0.292 160 I C -0.276 175.818 176.117 -0.039 0.000 0.989 160 I CA -0.605 60.733 61.300 0.065 0.000 1.188 160 I CB 0.513 38.517 38.000 0.007 0.000 1.342 160 I HN 0.587 nan 8.210 nan 0.000 0.457 161 L N 5.053 126.177 121.223 -0.164 0.000 2.371 161 L HA 0.930 5.328 4.340 0.096 0.000 0.262 161 L C 0.274 176.828 176.870 -0.528 0.000 1.006 161 L CA -0.439 53.995 54.840 -0.677 0.000 0.818 161 L CB 2.533 43.699 42.059 -1.488 0.000 1.354 161 L HN 0.739 nan 8.230 nan 0.000 0.415 162 G N 0.913 109.335 108.800 -0.630 0.000 2.650 162 G HA2 0.517 4.534 3.960 0.096 0.000 0.310 162 G HA3 0.517 4.534 3.960 0.096 0.000 0.310 162 G C -2.185 172.639 174.900 -0.127 0.000 1.270 162 G CA -0.400 44.630 45.100 -0.117 0.000 0.810 162 G HN 0.482 nan 8.290 nan 0.000 0.493 163 K N -0.493 119.953 120.400 0.076 0.000 2.546 163 K HA 0.534 4.911 4.320 0.096 0.000 0.264 163 K C -2.020 174.607 176.600 0.044 0.000 0.937 163 K CA -0.760 55.582 56.287 0.092 0.000 0.833 163 K CB 2.375 34.916 32.500 0.068 0.000 1.378 163 K HN 0.569 nan 8.250 nan 0.000 0.432 164 N N 1.862 120.623 118.700 0.103 0.000 2.242 164 N HA 0.363 5.160 4.740 0.096 0.000 0.292 164 N C -2.125 173.478 175.510 0.154 0.000 1.125 164 N CA -0.340 52.733 53.050 0.038 0.000 0.783 164 N CB 1.825 40.274 38.487 -0.065 0.000 1.558 164 N HN 0.675 nan 8.380 nan 0.000 0.472 165 Q N 1.344 121.293 119.800 0.248 0.000 2.630 165 Q HA 0.491 4.888 4.340 0.096 0.000 0.295 165 Q C -1.420 174.766 176.000 0.310 0.000 0.944 165 Q CA -0.849 55.111 55.803 0.263 0.000 0.766 165 Q CB 1.231 30.093 28.738 0.206 0.000 1.471 165 Q HN 0.487 nan 8.270 nan 0.000 0.416 166 I N 1.777 122.457 120.570 0.183 0.000 2.331 166 I HA 0.358 4.586 4.170 0.096 0.000 0.292 166 I C -0.531 175.565 176.117 -0.036 0.000 0.998 166 I CA -0.963 60.345 61.300 0.013 0.000 1.267 166 I CB 1.034 39.002 38.000 -0.054 0.000 1.386 166 I HN 0.475 nan 8.210 nan 0.000 0.476 167 I N 6.209 126.656 120.570 -0.205 0.000 2.441 167 I HA 0.239 4.466 4.170 0.096 0.000 0.295 167 I C 0.311 176.328 176.117 -0.167 0.000 0.994 167 I CA -0.867 60.307 61.300 -0.210 0.000 1.144 167 I CB 1.719 39.506 38.000 -0.355 0.000 1.314 167 I HN 0.495 nan 8.210 nan 0.000 0.445 168 K N 4.283 124.672 120.400 -0.019 0.000 2.278 168 K HA 0.233 4.610 4.320 0.096 0.000 0.237 168 K C -0.094 176.561 176.600 0.093 0.000 1.229 168 K CA -0.065 56.243 56.287 0.034 0.000 1.155 168 K CB 0.074 32.597 32.500 0.039 0.000 1.590 168 K HN 0.691 nan 8.250 nan 0.000 0.290 169 S N 0.212 116.017 115.700 0.174 0.000 2.567 169 S HA 0.160 4.687 4.470 0.096 0.000 0.270 169 S C -1.050 173.708 174.600 0.263 0.000 1.152 169 S CA -1.171 57.143 58.200 0.190 0.000 0.835 169 S CB 1.198 64.499 63.200 0.168 0.000 1.115 169 S HN 0.454 nan 8.310 nan 0.000 0.459 170 N N 1.716 120.480 118.700 0.107 0.000 2.479 170 N HA 0.014 4.811 4.740 0.096 0.000 0.257 170 N C 1.591 177.072 175.510 -0.049 0.000 1.232 170 N CA 0.234 53.332 53.050 0.080 0.000 0.920 170 N CB 0.458 38.944 38.487 -0.003 0.000 1.105 170 N HN 0.940 nan 8.380 nan 0.000 0.444 171 W N 5.104 126.331 121.300 -0.122 0.000 2.350 171 W HA -0.125 4.592 4.660 0.096 0.000 0.289 171 W C 1.118 177.496 176.519 -0.236 0.000 1.215 171 W CA 0.348 57.541 57.345 -0.255 0.000 1.236 171 W CB -0.706 28.723 29.460 -0.052 0.000 1.130 171 W HN 0.583 nan 8.180 nan 0.000 0.541 172 R N 0.818 120.641 120.500 -1.130 0.000 2.115 172 R HA -0.038 4.359 4.340 0.096 0.000 0.230 172 R C 2.541 178.558 176.300 -0.472 0.000 1.111 172 R CA 1.708 57.235 56.100 -0.955 0.000 0.976 172 R CB -0.596 29.095 30.300 -1.016 0.000 0.870 172 R HN 0.244 nan 8.270 nan 0.000 0.445 173 L N 0.050 121.007 121.223 -0.443 0.000 2.141 173 L HA -0.106 4.292 4.340 0.096 0.000 0.209 173 L C 2.616 179.213 176.870 -0.455 0.000 1.094 173 L CA 1.085 55.677 54.840 -0.414 0.000 0.763 173 L CB -0.594 41.264 42.059 -0.336 0.000 0.908 173 L HN 0.242 nan 8.230 nan 0.000 0.437 174 A N -0.187 122.292 122.820 -0.569 0.000 1.898 174 A HA -0.107 4.270 4.320 0.096 0.000 0.216 174 A C 2.360 179.235 177.584 -1.182 0.000 1.181 174 A CA 1.415 52.976 52.037 -0.793 0.000 0.620 174 A CB -0.707 17.752 19.000 -0.902 0.000 0.819 174 A HN 0.151 nan 8.150 nan 0.000 0.442 175 V N 0.303 119.613 119.914 -1.007 0.000 2.295 175 V HA -0.278 3.900 4.120 0.096 0.000 0.246 175 V C 2.458 178.198 176.094 -0.591 0.000 1.049 175 V CA 2.364 64.153 62.300 -0.851 0.000 1.024 175 V CB -0.833 30.740 31.823 -0.417 0.000 0.648 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 E N 0.128 120.085 120.200 -0.405 0.000 2.077 176 E HA -0.267 4.140 4.350 0.096 0.000 0.193 176 E C 2.085 178.500 176.600 -0.308 0.000 0.989 176 E CA 1.527 57.776 56.400 -0.252 0.000 0.800 176 E CB -0.301 29.317 29.700 -0.137 0.000 0.746 176 E HN 0.665 nan 8.360 nan 0.000 0.452 177 N N 0.465 118.916 118.700 -0.415 0.000 2.104 177 N HA -0.137 4.660 4.740 0.096 0.000 0.190 177 N C 1.898 176.967 175.510 -0.734 0.000 1.024 177 N CA 1.682 54.419 53.050 -0.521 0.000 0.853 177 N CB -0.312 37.887 38.487 -0.480 0.000 1.008 177 N HN 0.134 nan 8.380 nan 0.000 0.424 178 G N -1.396 107.105 108.800 -0.498 0.000 2.408 178 G HA2 -0.195 3.823 3.960 0.096 0.000 0.217 178 G HA3 -0.195 3.823 3.960 0.096 0.000 0.217 178 G C 1.066 175.931 174.900 -0.058 0.000 1.150 178 G CA 0.313 45.271 45.100 -0.237 0.000 0.776 178 G HN 0.398 nan 8.290 nan 0.000 0.542 179 F N 1.326 121.102 119.950 -0.289 0.000 2.765 179 F HA 0.307 4.891 4.527 0.096 0.000 0.302 179 F C 0.490 176.208 175.800 -0.136 0.000 1.111 179 F CA -1.331 56.541 58.000 -0.215 0.000 1.359 179 F CB 0.217 39.020 39.000 -0.329 0.000 1.097 179 F HN -0.047 nan 8.300 nan 0.000 0.577 180 D N 1.761 122.061 120.400 -0.167 0.000 2.342 180 D HA 0.050 4.748 4.640 0.096 0.000 0.260 180 D C -1.843 174.502 176.300 0.075 0.000 1.278 180 D CA -1.926 52.014 54.000 -0.100 0.000 0.910 180 D CB 1.437 42.175 40.800 -0.103 0.000 1.079 180 D HN 0.079 nan 8.370 nan 0.000 0.496 181 P HA -0.087 nan 4.420 nan 0.000 0.215 181 P C 1.065 178.447 177.300 0.137 0.000 1.153 181 P CA 0.881 63.962 63.100 -0.031 0.000 0.853 181 P CB 0.309 31.895 31.700 -0.189 0.000 0.788 182 S N -1.312 114.465 115.700 0.128 0.000 2.522 182 S HA -0.104 4.423 4.470 0.096 0.000 0.227 182 S C 1.679 176.364 174.600 0.141 0.000 0.986 182 S CA 0.368 58.667 58.200 0.164 0.000 0.929 182 S CB -1.148 62.209 63.200 0.262 0.000 0.769 182 S HN 0.455 nan 8.310 nan 0.000 0.529 183 H N 1.007 120.100 119.070 0.039 0.000 2.561 183 H HA 0.173 4.786 4.556 0.096 0.000 0.278 183 H C 1.779 177.092 175.328 -0.026 0.000 1.014 183 H CA 0.472 56.508 56.048 -0.021 0.000 1.211 183 H CB -0.586 29.124 29.762 -0.087 0.000 1.365 183 H HN 0.428 nan 8.280 nan 0.000 0.594 184 I N 0.596 120.920 120.570 -0.410 0.000 2.399 184 I HA -0.341 3.887 4.170 0.096 0.000 0.254 184 I C 2.271 178.291 176.117 -0.162 0.000 1.146 184 I CA 1.092 62.225 61.300 -0.279 0.000 1.412 184 I CB -0.434 37.513 38.000 -0.088 0.000 1.076 184 I HN 0.167 nan 8.210 nan 0.000 0.432 185 Y N 2.142 122.312 120.300 -0.218 0.000 2.193 185 Y HA -0.288 4.320 4.550 0.096 0.000 0.285 185 Y C 2.235 178.010 175.900 -0.207 0.000 1.166 185 Y CA 2.338 60.334 58.100 -0.174 0.000 1.181 185 Y CB -0.479 37.906 38.460 -0.125 0.000 0.976 185 Y HN 0.412 nan 8.280 nan 0.000 0.520 186 I N -2.668 117.710 120.570 -0.321 0.000 2.756 186 I HA -0.217 4.010 4.170 0.096 0.000 0.262 186 I C 1.207 176.989 176.117 -0.559 0.000 1.225 186 I CA 1.538 62.557 61.300 -0.469 0.000 1.472 186 I CB -0.568 37.082 38.000 -0.584 0.000 1.094 186 I HN 0.177 nan 8.210 nan 0.000 0.454 187 H N 2.474 121.341 119.070 -0.339 0.000 2.551 187 H HA 0.115 4.729 4.556 0.096 0.000 0.271 187 H C 1.690 176.909 175.328 -0.182 0.000 0.984 187 H CA 0.558 56.389 56.048 -0.361 0.000 1.164 187 H CB 0.047 29.455 29.762 -0.590 0.000 1.437 187 H HN 0.598 nan 8.280 nan 0.000 0.550 188 K N 0.508 120.818 120.400 -0.149 0.000 2.218 188 K HA -0.130 4.248 4.320 0.096 0.000 0.205 188 K C 0.171 176.738 176.600 -0.055 0.000 1.046 188 K CA 1.659 57.869 56.287 -0.128 0.000 0.933 188 K CB 0.172 32.504 32.500 -0.280 0.000 0.728 188 K HN 0.023 nan 8.250 nan 0.000 0.454 189 D N 1.088 121.459 120.400 -0.048 0.000 2.402 189 D HA 0.032 4.729 4.640 0.096 0.000 0.216 189 D C -0.332 176.000 176.300 0.055 0.000 1.128 189 D CA 0.058 54.058 54.000 0.001 0.000 0.833 189 D CB 0.687 41.478 40.800 -0.014 0.000 0.971 189 D HN 0.138 nan 8.370 nan 0.000 0.503 190 S N 1.036 116.793 115.700 0.094 0.000 2.549 190 S HA 0.041 4.569 4.470 0.096 0.000 0.286 190 S C 1.954 176.654 174.600 0.167 0.000 1.314 190 S CA -0.581 57.714 58.200 0.159 0.000 1.062 190 S CB 0.331 63.684 63.200 0.254 0.000 0.865 190 S HN 0.259 nan 8.310 nan 0.000 0.498 191 I N 3.504 124.161 120.570 0.144 0.000 2.399 191 I HA -0.129 4.098 4.170 0.096 0.000 0.254 191 I C 2.022 178.214 176.117 0.125 0.000 1.146 191 I CA 1.277 62.644 61.300 0.111 0.000 1.412 191 I CB -0.505 37.546 38.000 0.086 0.000 1.076 191 I HN 0.582 nan 8.210 nan 0.000 0.432 192 L N 1.245 122.581 121.223 0.188 0.000 2.083 192 L HA -0.106 4.291 4.340 0.096 0.000 0.209 192 L C 2.437 179.387 176.870 0.134 0.000 1.083 192 L CA 1.627 56.564 54.840 0.162 0.000 0.752 192 L CB -0.513 41.668 42.059 0.205 0.000 0.899 192 L HN 0.100 nan 8.230 nan 0.000 0.433 193 V N 0.255 120.280 119.914 0.184 0.000 2.252 193 V HA -0.365 3.813 4.120 0.096 0.000 0.249 193 V C 2.650 178.803 176.094 0.099 0.000 1.056 193 V CA 2.461 64.850 62.300 0.148 0.000 1.022 193 V CB -0.829 31.088 31.823 0.157 0.000 0.641 193 V HN 0.597 nan 8.190 nan 0.000 0.445 194 K N 0.180 120.633 120.400 0.087 0.000 2.005 194 K HA -0.182 4.196 4.320 0.096 0.000 0.206 194 K C 1.786 178.418 176.600 0.053 0.000 1.044 194 K CA 1.931 58.257 56.287 0.065 0.000 0.942 194 K CB -0.370 32.164 32.500 0.056 0.000 0.727 194 K HN 0.424 nan 8.250 nan 0.000 0.439 195 D N 0.403 120.832 120.400 0.049 0.000 2.311 195 D HA -0.141 4.557 4.640 0.096 0.000 0.212 195 D C 0.839 177.154 176.300 0.025 0.000 0.972 195 D CA 1.051 55.067 54.000 0.027 0.000 0.887 195 D CB -0.062 40.748 40.800 0.018 0.000 0.915 195 D HN 0.245 nan 8.370 nan 0.000 0.497 196 N N -0.065 118.664 118.700 0.048 0.000 2.238 196 N HA 0.020 4.818 4.740 0.096 0.000 0.235 196 N C -1.005 174.537 175.510 0.054 0.000 1.209 196 N CA -0.114 52.971 53.050 0.058 0.000 0.879 196 N CB 0.324 38.863 38.487 0.086 0.000 1.136 196 N HN -0.199 nan 8.380 nan 0.000 0.517 197 D N 0.337 120.770 120.400 0.054 0.000 2.704 197 D HA -0.208 4.489 4.640 0.096 0.000 0.232 197 D C -0.895 175.444 176.300 0.065 0.000 1.183 197 D CA 0.630 54.665 54.000 0.058 0.000 0.647 197 D CB -0.956 39.874 40.800 0.050 0.000 1.013 197 D HN 0.385 nan 8.370 nan 0.000 0.415 198 L N -0.180 121.086 121.223 0.072 0.000 2.375 198 L HA 0.620 5.018 4.340 0.096 0.000 0.271 198 L C 1.051 177.986 176.870 0.109 0.000 1.107 198 L CA -0.588 54.301 54.840 0.082 0.000 0.806 198 L CB 1.259 43.368 42.059 0.083 0.000 1.146 198 L HN 0.243 nan 8.230 nan 0.000 0.447 199 A N 3.674 126.572 122.820 0.129 0.000 2.260 199 A HA 0.676 5.053 4.320 0.096 0.000 0.308 199 A C -0.876 176.823 177.584 0.192 0.000 1.254 199 A CA -0.284 51.859 52.037 0.178 0.000 0.874 199 A CB 0.671 19.782 19.000 0.185 0.000 1.153 199 A HN 0.516 nan 8.150 nan 0.000 0.527 200 L N 5.122 126.454 121.223 0.181 0.000 2.528 200 L HA 0.542 4.939 4.340 0.096 0.000 0.267 200 L C -2.693 174.053 176.870 -0.207 0.000 0.961 200 L CA -1.369 53.501 54.840 0.050 0.000 0.866 200 L CB 2.423 44.532 42.059 0.084 0.000 1.248 200 L HN 0.405 nan 8.230 nan 0.000 0.404 201 P HA 0.284 nan 4.420 nan 0.000 0.275 201 P C 0.511 177.434 177.300 -0.628 0.000 1.266 201 P CA -0.273 62.149 63.100 -1.130 0.000 0.793 201 P CB 0.788 31.750 31.700 -1.229 0.000 1.074 202 L N -1.065 119.816 121.223 -0.570 0.000 2.416 202 L HA 0.339 4.737 4.340 0.096 0.000 0.216 202 L C 1.275 178.020 176.870 -0.210 0.000 1.098 202 L CA 0.706 55.408 54.840 -0.230 0.000 0.840 202 L CB -0.359 41.650 42.059 -0.084 0.000 0.981 202 L HN 0.596 nan 8.230 nan 0.000 0.462 203 G N -1.197 107.319 108.800 -0.472 0.000 2.364 203 G HA2 0.370 4.387 3.960 0.096 0.000 0.286 203 G HA3 0.370 4.387 3.960 0.096 0.000 0.286 203 G C -1.969 172.456 174.900 -0.791 0.000 1.241 203 G CA -0.589 44.264 45.100 -0.412 0.000 0.887 203 G HN -0.185 nan 8.290 nan 0.000 0.484 204 F N 0.059 119.957 119.950 -0.087 0.000 2.591 204 F HA 0.717 5.302 4.527 0.096 0.000 0.309 204 F C 0.318 176.076 175.800 -0.070 0.000 1.098 204 F CA -0.491 57.461 58.000 -0.081 0.000 0.937 204 F CB 2.705 41.649 39.000 -0.094 0.000 1.250 204 F HN 0.731 nan 8.300 nan 0.000 0.447 205 A N 3.779 126.687 122.820 0.147 0.000 2.341 205 A HA 0.723 5.101 4.320 0.096 0.000 0.326 205 A C -2.688 174.944 177.584 0.080 0.000 1.402 205 A CA -1.727 50.356 52.037 0.078 0.000 0.957 205 A CB -0.218 18.820 19.000 0.065 0.000 1.151 205 A HN 0.381 nan 8.150 nan 0.000 0.533 206 P HA 0.293 nan 4.420 nan 0.000 0.267 206 P C 0.528 177.847 177.300 0.031 0.000 1.201 206 P CA 0.430 63.534 63.100 0.007 0.000 0.775 206 P CB 0.869 32.541 31.700 -0.048 0.000 0.854 207 G N -0.357 108.473 108.800 0.050 0.000 2.642 207 G HA2 0.636 4.653 3.960 0.096 0.000 0.293 207 G HA3 0.636 4.653 3.960 0.096 0.000 0.293 207 G C -0.366 174.559 174.900 0.042 0.000 1.341 207 G CA -0.276 44.862 45.100 0.063 0.000 0.916 207 G HN 0.797 nan 8.290 nan 0.000 0.474 208 G N 0.438 109.213 108.800 -0.042 0.000 2.750 208 G HA2 0.206 4.223 3.960 0.096 0.000 0.228 208 G HA3 0.206 4.223 3.960 0.096 0.000 0.228 208 G C -0.047 174.819 174.900 -0.056 0.000 1.367 208 G CA 0.469 45.493 45.100 -0.126 0.000 0.871 208 G HN 1.502 nan 8.290 nan 0.000 0.560 209 D N -1.023 119.341 120.400 -0.059 0.000 2.478 209 D HA 0.477 5.175 4.640 0.096 0.000 0.269 209 D C 1.652 177.949 176.300 -0.005 0.000 1.232 209 D CA -0.037 53.947 54.000 -0.025 0.000 1.059 209 D CB 0.401 41.187 40.800 -0.024 0.000 1.104 209 D HN 0.658 nan 8.370 nan 0.000 0.566 210 R N -0.069 120.431 120.500 0.001 0.000 2.082 210 R HA -0.224 4.173 4.340 0.096 0.000 0.234 210 R C 1.905 178.214 176.300 0.016 0.000 1.136 210 R CA 1.750 57.855 56.100 0.008 0.000 0.935 210 R CB -0.330 29.980 30.300 0.015 0.000 0.842 210 R HN 0.568 nan 8.270 nan 0.000 0.430 211 K N 0.378 120.790 120.400 0.020 0.000 2.218 211 K HA -0.207 4.170 4.320 0.096 0.000 0.205 211 K C 1.993 178.616 176.600 0.039 0.000 1.046 211 K CA 1.879 58.183 56.287 0.029 0.000 0.933 211 K CB 0.035 32.550 32.500 0.026 0.000 0.728 211 K HN 0.410 nan 8.250 nan 0.000 0.454 212 Q N -0.477 119.351 119.800 0.046 0.000 2.435 212 Q HA -0.080 4.318 4.340 0.096 0.000 0.207 212 Q C 1.665 177.714 176.000 0.081 0.000 0.956 212 Q CA 0.511 56.371 55.803 0.096 0.000 0.917 212 Q CB 0.308 29.135 28.738 0.147 0.000 0.997 212 Q HN 0.299 nan 8.270 nan 0.000 0.497 213 Q N -0.050 119.770 119.800 0.034 0.000 2.297 213 Q HA -0.031 4.367 4.340 0.096 0.000 0.204 213 Q C 1.026 177.012 176.000 -0.024 0.000 0.962 213 Q CA 1.117 56.912 55.803 -0.015 0.000 0.879 213 Q CB 0.218 28.931 28.738 -0.041 0.000 0.947 213 Q HN 0.418 nan 8.270 nan 0.000 0.462 214 T N -2.946 111.619 114.554 0.019 0.000 2.787 214 T HA 0.643 5.050 4.350 0.096 0.000 0.297 214 T C -1.069 173.674 174.700 0.071 0.000 1.221 214 T CA -1.099 61.035 62.100 0.055 0.000 1.006 214 T CB 2.474 71.392 68.868 0.084 0.000 1.328 214 T HN 0.028 nan 8.240 nan 0.000 0.509 215 R N 1.214 121.782 120.500 0.113 0.000 2.468 215 R HA 0.602 4.999 4.340 0.096 0.000 0.302 215 R C -1.533 174.838 176.300 0.118 0.000 1.041 215 R CA -0.601 55.563 56.100 0.107 0.000 0.899 215 R CB 1.334 31.691 30.300 0.094 0.000 1.167 215 R HN 0.620 nan 8.270 nan 0.000 0.483 216 V N 5.278 125.234 119.914 0.071 0.000 2.455 216 V HA 0.171 4.348 4.120 0.096 0.000 0.273 216 V C 0.089 176.210 176.094 0.045 0.000 1.045 216 V CA -0.436 61.885 62.300 0.035 0.000 0.976 216 V CB 1.357 33.204 31.823 0.039 0.000 0.993 216 V HN 0.443 nan 8.190 nan 0.000 0.475 217 V N 5.592 125.515 119.914 0.015 0.000 2.333 217 V HA 0.382 4.560 4.120 0.096 0.000 0.274 217 V C 0.279 176.391 176.094 0.029 0.000 1.028 217 V CA -0.164 62.185 62.300 0.082 0.000 0.851 217 V CB 1.234 33.184 31.823 0.211 0.000 1.000 217 V HN 1.164 nan 8.190 nan 0.000 0.456 218 D N 1.203 121.607 120.400 0.007 0.000 2.563 218 D HA 0.032 4.729 4.640 0.096 0.000 0.256 218 D C 0.580 176.861 176.300 -0.031 0.000 1.400 218 D CA -0.073 53.869 54.000 -0.097 0.000 0.800 218 D CB 0.292 40.991 40.800 -0.168 0.000 1.145 218 D HN 0.529 nan 8.370 nan 0.000 0.501 219 D N -0.816 119.603 120.400 0.030 0.000 2.441 219 D HA -0.034 4.663 4.640 0.096 0.000 0.210 219 D C 0.032 176.363 176.300 0.051 0.000 1.102 219 D CA -0.276 53.746 54.000 0.037 0.000 0.840 219 D CB -0.005 40.821 40.800 0.044 0.000 0.990 219 D HN 0.088 nan 8.370 nan 0.000 0.505 220 D N 1.658 122.105 120.400 0.079 0.000 2.571 220 D HA -0.121 4.576 4.640 0.096 0.000 0.231 220 D C 1.258 177.584 176.300 0.042 0.000 1.133 220 D CA 0.039 54.088 54.000 0.080 0.000 0.862 220 D CB 2.145 43.016 40.800 0.119 0.000 1.179 220 D HN -0.105 nan 8.370 nan 0.000 0.474 221 V N 4.635 124.566 119.914 0.028 0.000 2.515 221 V HA -0.210 3.967 4.120 0.096 0.000 0.250 221 V C 2.182 178.279 176.094 0.004 0.000 1.058 221 V CA 2.119 64.428 62.300 0.014 0.000 1.064 221 V CB -0.057 31.771 31.823 0.008 0.000 0.675 221 V HN 0.623 nan 8.190 nan 0.000 0.461 222 V N -1.004 118.907 119.914 -0.004 0.000 3.141 222 V HA 0.346 4.523 4.120 0.096 0.000 0.265 222 V C 1.813 177.905 176.094 -0.003 0.000 1.126 222 V CA 1.474 63.763 62.300 -0.018 0.000 1.141 222 V CB -0.668 31.127 31.823 -0.047 0.000 0.743 222 V HN 1.032 nan 8.190 nan 0.000 0.492 223 G N 1.233 110.042 108.800 0.016 0.000 2.176 223 G HA2 -0.279 3.739 3.960 0.096 0.000 0.232 223 G HA3 -0.279 3.739 3.960 0.096 0.000 0.232 223 G C 0.370 175.305 174.900 0.058 0.000 0.986 223 G CA 0.050 45.168 45.100 0.031 0.000 0.643 223 G HN 1.050 nan 8.290 nan 0.000 0.522 224 R N 0.233 120.770 120.500 0.062 0.000 2.590 224 R HA 0.595 4.992 4.340 0.096 0.000 0.274 224 R C -0.560 175.899 176.300 0.265 0.000 1.061 224 R CA -0.034 56.146 56.100 0.132 0.000 1.081 224 R CB 0.620 30.905 30.300 -0.025 0.000 0.984 224 R HN 0.006 nan 8.270 nan 0.000 0.448 225 K N 1.878 122.469 120.400 0.319 0.000 2.323 225 K HA 0.541 4.919 4.320 0.096 0.000 0.259 225 K C -0.403 176.337 176.600 0.233 0.000 0.947 225 K CA -0.620 55.785 56.287 0.197 0.000 0.819 225 K CB 2.194 34.711 32.500 0.027 0.000 1.109 225 K HN 0.975 nan 8.250 nan 0.000 0.429 226 G N 0.033 108.757 108.800 -0.127 0.000 2.619 226 G HA2 0.588 4.605 3.960 0.096 0.000 0.305 226 G HA3 0.588 4.605 3.960 0.096 0.000 0.305 226 G C -1.661 172.821 174.900 -0.696 0.000 1.330 226 G CA -0.494 44.171 45.100 -0.725 0.000 0.789 226 G HN 0.214 nan 8.290 nan 0.000 0.487 227 V N -0.094 119.284 119.914 -0.894 0.000 2.808 227 V HA 0.488 4.666 4.120 0.096 0.000 0.308 227 V C -1.563 174.252 176.094 -0.465 0.000 1.099 227 V CA -0.782 61.241 62.300 -0.462 0.000 0.920 227 V CB 1.702 33.412 31.823 -0.189 0.000 1.014 227 V HN 0.665 nan 8.190 nan 0.000 0.425 228 Y N 1.589 121.832 120.300 -0.094 0.000 2.342 228 Y HA 0.460 5.068 4.550 0.096 0.000 0.334 228 Y C 0.333 176.312 175.900 0.131 0.000 1.067 228 Y CA -0.432 57.688 58.100 0.035 0.000 1.128 228 Y CB 1.360 39.822 38.460 0.003 0.000 1.200 228 Y HN 0.722 nan 8.280 nan 0.000 0.464 229 D N 4.049 124.609 120.400 0.267 0.000 2.365 229 D HA 0.168 4.866 4.640 0.096 0.000 0.237 229 D C -0.334 175.925 176.300 -0.068 0.000 1.190 229 D CA 0.137 54.104 54.000 -0.056 0.000 0.867 229 D CB 0.429 41.016 40.800 -0.354 0.000 1.050 229 D HN 0.580 nan 8.370 nan 0.000 0.491 230 L N 4.861 126.032 121.223 -0.087 0.000 2.928 230 L HA 0.273 4.670 4.340 0.096 0.000 0.246 230 L C 1.992 178.741 176.870 -0.202 0.000 1.239 230 L CA -0.343 54.423 54.840 -0.123 0.000 1.035 230 L CB 0.004 42.018 42.059 -0.076 0.000 1.360 230 L HN 0.503 nan 8.230 nan 0.000 0.529 231 I N 0.834 121.232 120.570 -0.287 0.000 2.264 231 I HA -0.221 4.006 4.170 0.096 0.000 0.248 231 I C 2.094 177.985 176.117 -0.376 0.000 1.111 231 I CA 1.634 62.730 61.300 -0.339 0.000 1.382 231 I CB 0.203 37.919 38.000 -0.474 0.000 1.060 231 I HN 0.392 nan 8.210 nan 0.000 0.418 232 G N -0.336 108.177 108.800 -0.479 0.000 2.848 232 G HA2 -0.097 3.920 3.960 0.096 0.000 0.208 232 G HA3 -0.097 3.920 3.960 0.096 0.000 0.208 232 G C 1.299 176.099 174.900 -0.167 0.000 1.152 232 G CA 0.021 44.930 45.100 -0.318 0.000 0.789 232 G HN 0.468 nan 8.290 nan 0.000 0.531 233 E N -0.087 119.966 120.200 -0.245 0.000 2.112 233 E HA -0.031 4.377 4.350 0.096 0.000 0.190 233 E C 1.174 177.505 176.600 -0.448 0.000 0.979 233 E CA 0.679 56.857 56.400 -0.370 0.000 0.814 233 E CB 0.059 29.435 29.700 -0.540 0.000 0.762 233 E HN 0.478 nan 8.360 nan 0.000 0.460 234 H N -1.333 117.723 119.070 -0.024 0.000 3.233 234 H HA 0.262 4.876 4.556 0.096 0.000 0.263 234 H C 0.598 175.933 175.328 0.011 0.000 1.168 234 H CA 0.221 56.267 56.048 -0.004 0.000 1.159 234 H CB 0.884 30.639 29.762 -0.012 0.000 1.593 234 H HN -0.022 nan 8.280 nan 0.000 0.580 235 G N 1.065 109.916 108.800 0.085 0.000 2.412 235 G HA2 0.425 4.442 3.960 0.096 0.000 0.318 235 G HA3 0.425 4.442 3.960 0.096 0.000 0.318 235 G C -0.394 174.605 174.900 0.165 0.000 1.146 235 G CA -0.309 44.855 45.100 0.107 0.000 0.882 235 G HN -0.001 nan 8.290 nan 0.000 0.501 236 V N 3.994 124.007 119.914 0.166 0.000 2.432 236 V HA 0.257 4.434 4.120 0.096 0.000 0.271 236 V C -1.549 174.659 176.094 0.189 0.000 1.046 236 V CA -1.273 61.128 62.300 0.168 0.000 0.945 236 V CB 1.335 33.229 31.823 0.119 0.000 0.992 236 V HN 0.651 nan 8.190 nan 0.000 0.471 237 P HA 0.141 nan 4.420 nan 0.000 0.271 237 P C -0.619 176.593 177.300 -0.148 0.000 1.216 237 P CA -0.031 63.021 63.100 -0.080 0.000 0.776 237 P CB 1.210 32.933 31.700 0.039 0.000 0.881 238 V N 4.531 124.198 119.914 -0.411 0.000 2.406 238 V HA 0.151 4.328 4.120 0.096 0.000 0.272 238 V C 0.756 176.595 176.094 -0.426 0.000 1.043 238 V CA 0.314 62.462 62.300 -0.254 0.000 0.915 238 V CB 0.013 31.711 31.823 -0.208 0.000 0.988 238 V HN 0.491 nan 8.190 nan 0.000 0.466 239 F N 1.334 121.253 119.950 -0.051 0.000 2.752 239 F HA 0.321 4.906 4.527 0.096 0.000 0.310 239 F C 1.136 176.940 175.800 0.007 0.000 1.097 239 F CA -0.129 57.837 58.000 -0.056 0.000 1.238 239 F CB 0.844 39.868 39.000 0.039 0.000 1.061 239 F HN 0.413 nan 8.300 nan 0.000 0.591 240 E N 0.702 121.007 120.200 0.175 0.000 2.207 240 E HA 0.379 4.786 4.350 0.096 0.000 0.250 240 E C -0.046 176.597 176.600 0.072 0.000 0.890 240 E CA -0.488 55.994 56.400 0.137 0.000 0.749 240 E CB 1.375 31.161 29.700 0.144 0.000 1.193 240 E HN 0.147 nan 8.360 nan 0.000 0.423 241 G N 2.286 111.123 108.800 0.061 0.000 2.355 241 G HA2 0.331 4.348 3.960 0.096 0.000 0.276 241 G HA3 0.331 4.348 3.960 0.096 0.000 0.276 241 G C 0.105 175.030 174.900 0.041 0.000 1.198 241 G CA -0.133 44.993 45.100 0.043 0.000 0.876 241 G HN 0.366 nan 8.290 nan 0.000 0.478 242 T N -0.438 114.130 114.554 0.024 0.000 2.908 242 T HA 0.724 5.131 4.350 0.096 0.000 0.290 242 T C -0.395 174.310 174.700 0.007 0.000 1.034 242 T CA -0.817 61.296 62.100 0.022 0.000 1.010 242 T CB 1.929 70.812 68.868 0.024 0.000 1.068 242 T HN 0.324 nan 8.240 nan 0.000 0.481 243 I N 1.548 122.123 120.570 0.008 0.000 2.478 243 I HA 0.528 4.755 4.170 0.096 0.000 0.287 243 I C 1.061 177.180 176.117 0.004 0.000 1.042 243 I CA -0.695 60.605 61.300 -0.000 0.000 1.067 243 I CB 1.657 39.656 38.000 -0.001 0.000 1.233 243 I HN 1.148 nan 8.210 nan 0.000 0.431 244 G N 4.156 112.956 108.800 0.001 0.000 2.225 244 G HA2 -0.184 3.833 3.960 0.096 0.000 0.267 244 G HA3 -0.184 3.833 3.960 0.096 0.000 0.267 244 G C 1.011 175.915 174.900 0.008 0.000 1.024 244 G CA 0.619 45.721 45.100 0.003 0.000 0.784 244 G HN 1.530 nan 8.290 nan 0.000 0.507 245 G N -1.560 107.246 108.800 0.011 0.000 2.205 245 G HA2 -0.242 3.776 3.960 0.096 0.000 0.261 245 G HA3 -0.242 3.776 3.960 0.096 0.000 0.261 245 G C 0.108 175.020 174.900 0.019 0.000 0.980 245 G CA 0.895 46.004 45.100 0.015 0.000 0.632 245 G HN 1.127 nan 8.290 nan 0.000 0.533 246 E N 0.369 120.580 120.200 0.018 0.000 2.197 246 E HA 0.487 4.895 4.350 0.096 0.000 0.281 246 E C 0.121 176.738 176.600 0.028 0.000 0.995 246 E CA -0.879 55.535 56.400 0.022 0.000 0.808 246 E CB 2.444 32.155 29.700 0.018 0.000 1.093 246 E HN 0.096 nan 8.360 nan 0.000 0.394 247 V N 3.665 123.600 119.914 0.036 0.000 2.450 247 V HA -0.053 4.124 4.120 0.096 0.000 0.281 247 V C 1.169 177.290 176.094 0.045 0.000 1.019 247 V CA 0.242 62.570 62.300 0.047 0.000 1.062 247 V CB 0.414 32.273 31.823 0.059 0.000 0.979 247 V HN 0.679 nan 8.190 nan 0.000 0.477 248 V N 2.117 122.059 119.914 0.047 0.000 3.645 248 V HA 0.515 4.693 4.120 0.096 0.000 0.275 248 V C 0.481 176.609 176.094 0.056 0.000 1.356 248 V CA 0.096 62.424 62.300 0.046 0.000 1.051 248 V CB 0.118 31.965 31.823 0.040 0.000 0.828 248 V HN 0.754 nan 8.190 nan 0.000 0.441 249 R N 0.387 120.927 120.500 0.067 0.000 2.604 249 R HA 0.541 4.939 4.340 0.096 0.000 0.261 249 R C -1.420 174.924 176.300 0.073 0.000 1.080 249 R CA -0.180 55.961 56.100 0.069 0.000 0.917 249 R CB 1.663 32.016 30.300 0.088 0.000 1.252 249 R HN 0.448 nan 8.270 nan 0.000 0.456 250 E N 1.328 121.567 120.200 0.065 0.000 2.263 250 E HA 0.506 4.913 4.350 0.096 0.000 0.264 250 E C -0.242 176.343 176.600 -0.026 0.000 0.923 250 E CA -1.086 55.359 56.400 0.073 0.000 0.802 250 E CB 1.973 31.777 29.700 0.174 0.000 1.228 250 E HN 0.739 nan 8.360 nan 0.000 0.417 251 G N 0.267 109.008 108.800 -0.098 0.000 2.535 251 G HA2 0.451 4.469 3.960 0.096 0.000 0.282 251 G HA3 0.451 4.469 3.960 0.096 0.000 0.282 251 G C -0.693 174.044 174.900 -0.272 0.000 1.350 251 G CA -0.311 44.676 45.100 -0.188 0.000 1.039 251 G HN 0.479 nan 8.290 nan 0.000 0.509 252 A N -1.238 121.490 122.820 -0.154 0.000 2.301 252 A HA 0.578 4.956 4.320 0.096 0.000 0.298 252 A C -0.813 176.703 177.584 -0.114 0.000 1.185 252 A CA -0.542 51.432 52.037 -0.104 0.000 0.830 252 A CB 0.394 19.409 19.000 0.025 0.000 1.112 252 A HN 0.602 nan 8.150 nan 0.000 0.508 253 Y N 2.253 122.628 120.300 0.124 0.000 2.746 253 Y HA 0.303 4.911 4.550 0.096 0.000 0.312 253 Y C 1.621 177.536 175.900 0.024 0.000 1.117 253 Y CA -0.180 57.932 58.100 0.019 0.000 1.324 253 Y CB -0.158 38.273 38.460 -0.048 0.000 1.173 253 Y HN 0.773 nan 8.280 nan 0.000 0.529 254 G N 0.123 109.014 108.800 0.151 0.000 2.699 254 G HA2 0.017 4.034 3.960 0.096 0.000 0.246 254 G HA3 0.017 4.034 3.960 0.096 0.000 0.246 254 G C 0.789 175.747 174.900 0.096 0.000 1.219 254 G CA -0.265 44.902 45.100 0.112 0.000 0.866 254 G HN 0.250 nan 8.290 nan 0.000 0.572 255 E N -0.137 120.106 120.200 0.072 0.000 2.250 255 E HA 0.000 4.407 4.350 0.096 0.000 0.192 255 E C 0.681 177.315 176.600 0.056 0.000 0.986 255 E CA 0.516 56.950 56.400 0.057 0.000 0.849 255 E CB 0.141 29.866 29.700 0.042 0.000 0.797 255 E HN 0.438 nan 8.360 nan 0.000 0.482 256 K N 1.734 122.168 120.400 0.057 0.000 2.383 256 K HA 0.161 4.539 4.320 0.096 0.000 0.286 256 K C -0.046 176.592 176.600 0.064 0.000 1.051 256 K CA -0.102 56.214 56.287 0.048 0.000 0.974 256 K CB 1.010 33.530 32.500 0.034 0.000 0.968 256 K HN -0.091 nan 8.250 nan 0.000 0.475 257 I N 5.145 125.752 120.570 0.061 0.000 2.304 257 I HA 0.141 4.369 4.170 0.096 0.000 0.291 257 I C 0.359 176.521 176.117 0.075 0.000 1.018 257 I CA -0.362 60.987 61.300 0.081 0.000 1.260 257 I CB 0.539 38.584 38.000 0.075 0.000 1.390 257 I HN 0.358 nan 8.210 nan 0.000 0.475 258 V N 2.819 122.797 119.914 0.107 0.000 3.167 258 V HA 0.904 5.081 4.120 0.096 0.000 0.310 258 V C 0.575 176.760 176.094 0.151 0.000 1.207 258 V CA -0.842 61.537 62.300 0.132 0.000 1.059 258 V CB 1.471 33.400 31.823 0.177 0.000 1.079 258 V HN 0.981 nan 8.190 nan 0.000 0.446 259 A N 1.506 124.415 122.820 0.148 0.000 2.745 259 A HA -0.226 4.151 4.320 0.096 0.000 0.296 259 A C 0.800 178.413 177.584 0.049 0.000 1.500 259 A CA 1.523 53.588 52.037 0.047 0.000 0.766 259 A CB -2.532 16.420 19.000 -0.081 0.000 1.030 259 A HN 1.701 nan 8.150 nan 0.000 0.489 260 N N -0.839 117.897 118.700 0.059 0.000 2.230 260 N HA 0.127 4.925 4.740 0.096 0.000 0.202 260 N C -0.116 175.415 175.510 0.035 0.000 1.119 260 N CA 0.171 53.248 53.050 0.044 0.000 0.851 260 N CB 0.539 39.058 38.487 0.053 0.000 0.990 260 N HN 0.440 nan 8.380 nan 0.000 0.497 261 D N 1.446 121.882 120.400 0.061 0.000 2.358 261 D HA 0.352 5.050 4.640 0.096 0.000 0.253 261 D C -1.142 175.242 176.300 0.140 0.000 1.288 261 D CA -0.329 53.743 54.000 0.120 0.000 0.950 261 D CB 1.073 41.950 40.800 0.129 0.000 1.197 261 D HN 0.145 nan 8.370 nan 0.000 0.550 262 I N 2.023 122.687 120.570 0.156 0.000 2.465 262 I HA 0.379 4.606 4.170 0.096 0.000 0.291 262 I C -0.107 176.125 176.117 0.191 0.000 1.014 262 I CA -0.633 60.753 61.300 0.143 0.000 1.093 262 I CB 2.020 40.074 38.000 0.091 0.000 1.267 262 I HN 0.255 nan 8.210 nan 0.000 0.431 263 S N 5.779 121.502 115.700 0.038 0.000 2.541 263 S HA 0.726 5.254 4.470 0.096 0.000 0.271 263 S C -1.094 173.174 174.600 -0.553 0.000 1.133 263 S CA -0.741 57.232 58.200 -0.379 0.000 0.876 263 S CB 2.444 65.136 63.200 -0.846 0.000 1.105 263 S HN 0.461 nan 8.310 nan 0.000 0.470 264 I N 1.551 121.427 120.570 -1.156 0.000 2.530 264 I HA 0.857 5.084 4.170 0.096 0.000 0.297 264 I C -1.922 173.567 176.117 -1.045 0.000 1.011 264 I CA -0.701 59.976 61.300 -1.038 0.000 1.107 264 I CB 1.178 38.253 38.000 -1.543 0.000 1.285 264 I HN 0.863 nan 8.210 nan 0.000 0.436 265 W N 6.326 127.415 121.300 -0.352 0.000 2.936 265 W HA 0.607 5.324 4.660 0.095 0.000 0.338 265 W C -1.065 175.482 176.519 0.047 0.000 1.121 265 W CA -0.647 56.623 57.345 -0.125 0.000 1.209 265 W CB 0.999 30.370 29.460 -0.148 0.000 1.420 265 W HN 0.242 nan 8.180 nan 0.000 0.516 266 L N 4.518 125.996 121.223 0.425 0.000 2.461 266 L HA 0.115 4.512 4.340 0.096 0.000 0.272 266 L C -0.814 176.190 176.870 0.224 0.000 1.197 266 L CA -1.196 53.863 54.840 0.365 0.000 0.836 266 L CB 0.786 42.982 42.059 0.228 0.000 1.105 266 L HN 0.248 nan 8.230 nan 0.000 0.477 267 P HA 0.027 nan 4.420 nan 0.000 0.241 267 P C 0.396 177.975 177.300 0.466 0.000 1.191 267 P CA 0.684 63.822 63.100 0.063 0.000 0.771 267 P CB 0.549 32.087 31.700 -0.269 0.000 0.929 268 G N -0.822 108.210 108.800 0.386 0.000 2.906 268 G HA2 0.171 4.188 3.960 0.096 0.000 0.235 268 G HA3 0.171 4.188 3.960 0.096 0.000 0.235 268 G C -1.587 173.395 174.900 0.137 0.000 3.666 268 G CA -0.287 45.054 45.100 0.401 0.000 0.647 268 G HN 0.254 nan 8.290 nan 0.000 0.417 269 V N 1.927 121.749 119.914 -0.153 0.000 2.623 269 V HA 0.873 5.051 4.120 0.096 0.000 0.304 269 V C -0.705 175.212 176.094 -0.296 0.000 1.054 269 V CA -1.038 60.922 62.300 -0.566 0.000 0.882 269 V CB 1.768 32.755 31.823 -1.394 0.000 1.002 269 V HN 0.817 nan 8.190 nan 0.000 0.424 270 L N 5.942 127.023 121.223 -0.238 0.000 2.325 270 L HA 0.653 5.050 4.340 0.096 0.000 0.279 270 L C -0.302 176.553 176.870 -0.025 0.000 1.054 270 L CA 0.056 54.856 54.840 -0.067 0.000 0.804 270 L CB 1.384 43.491 42.059 0.081 0.000 1.200 270 L HN 0.799 nan 8.230 nan 0.000 0.436 271 K N 4.136 124.564 120.400 0.047 0.000 2.450 271 K HA 0.592 4.970 4.320 0.096 0.000 0.257 271 K C -1.987 174.603 176.600 -0.016 0.000 0.953 271 K CA -0.634 55.661 56.287 0.013 0.000 0.844 271 K CB 1.485 34.094 32.500 0.183 0.000 1.103 271 K HN 0.496 nan 8.250 nan 0.000 0.429 272 V N 4.105 123.957 119.914 -0.104 0.000 2.378 272 V HA 0.332 4.509 4.120 0.096 0.000 0.288 272 V C -0.809 175.245 176.094 -0.067 0.000 1.016 272 V CA -0.914 61.343 62.300 -0.072 0.000 0.840 272 V CB 1.175 32.909 31.823 -0.148 0.000 0.994 272 V HN 0.814 nan 8.190 nan 0.000 0.431 273 N N 6.467 125.164 118.700 -0.006 0.000 2.371 273 N HA 0.614 5.412 4.740 0.096 0.000 0.291 273 N C -3.114 172.422 175.510 0.043 0.000 1.053 273 N CA -1.459 51.595 53.050 0.006 0.000 0.870 273 N CB 3.671 42.165 38.487 0.012 0.000 1.503 273 N HN 0.333 nan 8.380 nan 0.000 0.485 274 P HA 0.456 nan 4.420 nan 0.000 0.287 274 P C -1.475 175.883 177.300 0.097 0.000 1.270 274 P CA -0.297 62.814 63.100 0.018 0.000 0.844 274 P CB 1.231 32.923 31.700 -0.013 0.000 1.068 275 F N 2.782 122.618 119.950 -0.190 0.000 2.725 275 F HA 0.281 4.865 4.527 0.095 0.000 0.311 275 F C -2.265 173.355 175.800 -0.300 0.000 1.121 275 F CA -1.705 56.153 58.000 -0.238 0.000 0.978 275 F CB 2.196 41.067 39.000 -0.215 0.000 1.274 275 F HN 0.129 nan 8.300 nan 0.000 0.440 276 P HA 0.079 nan 4.420 nan 0.000 0.249 276 P C -0.699 176.046 177.300 -0.925 0.000 1.229 276 P CA 0.658 62.758 63.100 -1.666 0.000 0.788 276 P CB 0.253 31.205 31.700 -1.246 0.000 1.072 277 N N -0.281 118.013 118.700 -0.676 0.000 2.321 277 N HA 0.332 5.130 4.740 0.096 0.000 0.290 277 N C -2.247 173.127 175.510 -0.227 0.000 1.212 277 N CA -2.379 50.441 53.050 -0.384 0.000 0.767 277 N CB 1.663 39.905 38.487 -0.409 0.000 1.494 277 N HN -0.388 nan 8.380 nan 0.000 0.479 278 P HA -0.092 nan 4.420 nan 0.000 0.220 278 P C -0.328 176.932 177.300 -0.068 0.000 1.144 278 P CA 1.183 64.247 63.100 -0.060 0.000 0.800 278 P CB 0.104 31.791 31.700 -0.021 0.000 0.772 279 D N -2.935 117.407 120.400 -0.097 0.000 2.402 279 D HA 0.093 4.790 4.640 0.096 0.000 0.216 279 D C 0.483 176.694 176.300 -0.148 0.000 1.128 279 D CA 0.209 54.152 54.000 -0.095 0.000 0.833 279 D CB -0.245 40.513 40.800 -0.069 0.000 0.971 279 D HN 0.154 nan 8.370 nan 0.000 0.503 280 M N -0.216 119.268 119.600 -0.194 0.000 2.761 280 M HA 0.547 5.084 4.480 0.096 0.000 0.305 280 M C -0.562 175.643 176.300 -0.157 0.000 1.235 280 M CA -0.742 54.425 55.300 -0.222 0.000 0.850 280 M CB 2.940 35.314 32.600 -0.376 0.000 1.744 280 M HN -0.252 nan 8.290 nan 0.000 0.480 281 M N 0.807 120.323 119.600 -0.140 0.000 2.550 281 M HA 0.412 4.949 4.480 0.096 0.000 0.292 281 M C -1.352 174.792 176.300 -0.260 0.000 1.221 281 M CA -0.581 54.585 55.300 -0.223 0.000 0.873 281 M CB 2.931 35.349 32.600 -0.303 0.000 1.727 281 M HN 0.591 nan 8.290 nan 0.000 0.459 282 Q N 1.796 121.388 119.800 -0.347 0.000 2.340 282 Q HA 0.628 5.025 4.340 0.096 0.000 0.268 282 Q C -2.100 173.679 176.000 -0.367 0.000 1.031 282 Q CA -0.428 55.278 55.803 -0.162 0.000 0.804 282 Q CB 1.677 30.476 28.738 0.101 0.000 1.286 282 Q HN 0.588 nan 8.270 nan 0.000 0.448 283 F N 2.692 122.769 119.950 0.212 0.000 2.499 283 F HA 0.349 4.933 4.527 0.096 0.000 0.333 283 F C -0.390 175.495 175.800 0.142 0.000 1.138 283 F CA -0.661 57.403 58.000 0.107 0.000 0.945 283 F CB 1.657 40.799 39.000 0.237 0.000 1.181 283 F HN 0.446 nan 8.300 nan 0.000 0.435 284 E N 2.553 122.810 120.200 0.094 0.000 2.272 284 E HA 0.392 4.799 4.350 0.096 0.000 0.269 284 E C -1.761 174.706 176.600 -0.221 0.000 0.877 284 E CA -0.921 55.553 56.400 0.124 0.000 0.755 284 E CB 2.272 32.072 29.700 0.167 0.000 1.192 284 E HN 0.499 nan 8.360 nan 0.000 0.422 285 W N 2.190 123.411 121.300 -0.131 0.000 2.570 285 W HA 0.334 5.052 4.660 0.096 0.000 0.337 285 W C -1.023 175.394 176.519 -0.169 0.000 1.067 285 W CA -0.888 56.359 57.345 -0.163 0.000 1.229 285 W CB 1.791 31.254 29.460 0.005 0.000 1.355 285 W HN 0.617 nan 8.180 nan 0.000 0.555 286 Y N 1.255 121.891 120.300 0.561 0.000 2.805 286 Y HA 0.281 4.888 4.550 0.095 0.000 0.339 286 Y C 0.193 176.371 175.900 0.464 0.000 1.012 286 Y CA -0.849 57.557 58.100 0.509 0.000 1.262 286 Y CB 0.167 38.783 38.460 0.261 0.000 1.100 286 Y HN -0.128 nan 8.280 nan 0.000 0.559 287 V N 4.376 124.610 119.914 0.534 0.000 2.455 287 V HA 0.260 4.437 4.120 0.096 0.000 0.273 287 V C -2.246 173.916 176.094 0.113 0.000 1.045 287 V CA -2.283 60.169 62.300 0.254 0.000 0.976 287 V CB 0.926 32.895 31.823 0.244 0.000 0.993 287 V HN 0.406 nan 8.190 nan 0.000 0.475 288 P HA 0.265 nan 4.420 nan 0.000 0.271 288 P C 0.487 177.664 177.300 -0.204 0.000 1.226 288 P CA 0.248 63.206 63.100 -0.238 0.000 0.765 288 P CB 0.754 32.057 31.700 -0.662 0.000 0.835 289 I N 1.754 122.255 120.570 -0.116 0.000 2.947 289 I HA 0.061 4.288 4.170 0.096 0.000 0.263 289 I C 0.619 176.671 176.117 -0.107 0.000 1.130 289 I CA 0.957 62.155 61.300 -0.170 0.000 1.448 289 I CB 0.139 37.973 38.000 -0.277 0.000 1.222 289 I HN 0.409 nan 8.210 nan 0.000 0.453 290 D N -1.289 119.080 120.400 -0.051 0.000 2.825 290 D HA -0.007 4.690 4.640 0.096 0.000 0.327 290 D C 0.349 176.669 176.300 0.034 0.000 1.277 290 D CA -0.510 53.478 54.000 -0.019 0.000 0.950 290 D CB 0.090 40.882 40.800 -0.014 0.000 1.438 290 D HN 0.124 nan 8.370 nan 0.000 0.526 291 E N -0.522 119.704 120.200 0.044 0.000 2.265 291 E HA -0.165 4.243 4.350 0.096 0.000 0.196 291 E C 0.264 176.920 176.600 0.093 0.000 0.996 291 E CA 0.984 57.430 56.400 0.077 0.000 0.832 291 E CB -0.386 29.350 29.700 0.060 0.000 0.756 291 E HN 0.342 nan 8.360 nan 0.000 0.491 292 N N 0.626 119.370 118.700 0.075 0.000 2.184 292 N HA 0.037 4.835 4.740 0.096 0.000 0.206 292 N C -0.062 175.505 175.510 0.095 0.000 1.151 292 N CA 0.895 53.992 53.050 0.079 0.000 0.878 292 N CB 1.413 39.933 38.487 0.054 0.000 1.014 292 N HN 0.310 nan 8.380 nan 0.000 0.512 293 T N -1.269 113.343 114.554 0.096 0.000 2.864 293 T HA 0.466 4.873 4.350 0.096 0.000 0.299 293 T C -0.939 173.843 174.700 0.136 0.000 1.166 293 T CA -0.752 61.394 62.100 0.078 0.000 1.007 293 T CB 2.818 71.662 68.868 -0.040 0.000 1.219 293 T HN 0.219 nan 8.240 nan 0.000 0.506 294 H N -0.409 118.673 119.070 0.020 0.000 3.017 294 H HA 0.456 5.069 4.556 0.096 0.000 0.346 294 H C -2.095 173.278 175.328 0.075 0.000 1.286 294 H CA -0.921 55.163 56.048 0.059 0.000 1.120 294 H CB 0.603 30.512 29.762 0.244 0.000 1.860 294 H HN 0.607 nan 8.280 nan 0.000 0.542 295 Y N 1.095 121.538 120.300 0.238 0.000 2.316 295 Y HA 0.154 4.761 4.550 0.095 0.000 0.331 295 Y C -0.225 175.953 175.900 0.462 0.000 1.083 295 Y CA -0.382 57.851 58.100 0.222 0.000 1.206 295 Y CB 0.591 39.161 38.460 0.182 0.000 1.195 295 Y HN 0.508 nan 8.280 nan 0.000 0.497 296 Y N 5.881 126.434 120.300 0.421 0.000 2.804 296 Y HA 0.274 4.881 4.550 0.095 0.000 0.330 296 Y C -1.459 174.665 175.900 0.374 0.000 1.092 296 Y CA -2.337 56.029 58.100 0.442 0.000 1.315 296 Y CB -0.508 38.164 38.460 0.353 0.000 1.188 296 Y HN 0.512 nan 8.280 nan 0.000 0.512 297 F N 5.865 125.965 119.950 0.250 0.000 2.377 297 F HA 0.362 4.946 4.527 0.095 0.000 0.360 297 F C -0.119 175.731 175.800 0.084 0.000 1.147 297 F CA -0.208 57.825 58.000 0.055 0.000 1.170 297 F CB 0.253 39.223 39.000 -0.051 0.000 1.339 297 F HN 0.428 nan 8.300 nan 0.000 0.552 298 Q N 3.526 123.202 119.800 -0.207 0.000 2.257 298 Q HA 0.475 4.873 4.340 0.096 0.000 0.255 298 Q C -0.304 175.767 176.000 0.119 0.000 0.920 298 Q CA -0.703 55.064 55.803 -0.061 0.000 0.927 298 Q CB 1.815 30.422 28.738 -0.218 0.000 1.229 298 Q HN 0.643 nan 8.270 nan 0.000 0.433 299 T N -0.303 114.458 114.554 0.346 0.000 2.912 299 T HA 0.656 5.063 4.350 0.096 0.000 0.299 299 T C -0.824 174.163 174.700 0.479 0.000 1.052 299 T CA -0.821 61.550 62.100 0.453 0.000 0.996 299 T CB 0.803 70.100 68.868 0.715 0.000 1.070 299 T HN 0.411 nan 8.240 nan 0.000 0.465 300 L N 2.376 123.850 121.223 0.418 0.000 2.333 300 L HA 0.751 5.149 4.340 0.096 0.000 0.280 300 L C 0.562 177.679 176.870 0.412 0.000 1.004 300 L CA -0.978 54.090 54.840 0.380 0.000 0.820 300 L CB 1.941 44.245 42.059 0.407 0.000 1.247 300 L HN 1.039 nan 8.230 nan 0.000 0.416 301 G N 2.347 111.368 108.800 0.369 0.000 2.415 301 G HA2 0.600 4.617 3.960 0.096 0.000 0.327 301 G HA3 0.600 4.617 3.960 0.096 0.000 0.327 301 G C -1.340 173.569 174.900 0.015 0.000 1.182 301 G CA -0.387 44.889 45.100 0.294 0.000 0.924 301 G HN 0.510 nan 8.290 nan 0.000 0.470 302 K N 2.684 122.946 120.400 -0.230 0.000 2.535 302 K HA 0.458 4.835 4.320 0.096 0.000 0.250 302 K C -2.923 173.483 176.600 -0.324 0.000 0.948 302 K CA -1.693 54.330 56.287 -0.440 0.000 0.796 302 K CB 3.016 34.904 32.500 -1.020 0.000 1.216 302 K HN 0.186 nan 8.250 nan 0.000 0.432 303 P HA 0.057 nan 4.420 nan 0.000 0.264 303 P C -1.081 176.140 177.300 -0.131 0.000 1.193 303 P CA -0.285 62.740 63.100 -0.124 0.000 0.763 303 P CB 0.486 32.137 31.700 -0.082 0.000 0.810 304 C N 2.974 122.220 119.300 -0.089 0.000 2.609 304 C HA 0.588 5.106 4.460 0.096 0.000 0.313 304 C C 1.245 176.214 174.990 -0.035 0.000 1.175 304 C CA -0.144 58.841 59.018 -0.054 0.000 1.434 304 C CB 1.420 29.144 27.740 -0.027 0.000 2.005 304 C HN 0.610 nan 8.230 nan 0.000 0.471 305 A N 2.488 125.294 122.820 -0.023 0.000 2.303 305 A HA 0.363 4.740 4.320 0.096 0.000 0.217 305 A C 0.421 177.997 177.584 -0.013 0.000 1.205 305 A CA 0.436 52.462 52.037 -0.020 0.000 0.875 305 A CB -0.225 18.764 19.000 -0.017 0.000 0.910 305 A HN 1.043 nan 8.150 nan 0.000 0.501 306 N N -2.738 115.958 118.700 -0.006 0.000 3.116 306 N HA 0.166 4.964 4.740 0.096 0.000 0.244 306 N C -0.608 174.905 175.510 0.006 0.000 1.485 306 N CA -0.355 52.694 53.050 -0.002 0.000 0.884 306 N CB 0.102 38.588 38.487 -0.001 0.000 1.415 306 N HN -0.203 nan 8.380 nan 0.000 0.524 307 D N -0.028 120.374 120.400 0.004 0.000 2.178 307 D HA -0.131 4.567 4.640 0.096 0.000 0.201 307 D C 0.731 177.042 176.300 0.017 0.000 0.980 307 D CA 1.356 55.361 54.000 0.009 0.000 0.842 307 D CB 0.137 40.938 40.800 0.002 0.000 0.948 307 D HN 0.647 nan 8.370 nan 0.000 0.472 308 E N 0.873 121.082 120.200 0.016 0.000 2.077 308 E HA -0.149 4.258 4.350 0.096 0.000 0.193 308 E C 2.011 178.632 176.600 0.036 0.000 0.989 308 E CA 0.727 57.140 56.400 0.021 0.000 0.800 308 E CB -0.025 29.684 29.700 0.015 0.000 0.746 308 E HN 0.418 nan 8.360 nan 0.000 0.452 309 E N 0.862 121.084 120.200 0.036 0.000 2.046 309 E HA -0.154 4.254 4.350 0.096 0.000 0.190 309 E C 2.220 178.876 176.600 0.094 0.000 0.982 309 E CA 0.893 57.324 56.400 0.052 0.000 0.800 309 E CB -0.154 29.561 29.700 0.026 0.000 0.756 309 E HN 0.270 nan 8.360 nan 0.000 0.449 310 R N 1.195 121.744 120.500 0.082 0.000 2.189 310 R HA -0.043 4.354 4.340 0.096 0.000 0.223 310 R C 2.021 178.390 176.300 0.115 0.000 1.092 310 R CA 1.138 57.316 56.100 0.129 0.000 0.989 310 R CB -0.169 30.177 30.300 0.076 0.000 0.876 310 R HN -0.106 nan 8.270 nan 0.000 0.457 311 K N 1.849 122.291 120.400 0.070 0.000 2.116 311 K HA -0.055 4.323 4.320 0.096 0.000 0.203 311 K C 1.979 178.617 176.600 0.063 0.000 1.052 311 K CA 1.404 57.718 56.287 0.044 0.000 0.952 311 K CB 0.018 32.533 32.500 0.026 0.000 0.729 311 K HN 0.200 nan 8.250 nan 0.000 0.446 312 K N -0.924 119.531 120.400 0.092 0.000 2.057 312 K HA -0.189 4.189 4.320 0.096 0.000 0.206 312 K C 2.070 178.777 176.600 0.179 0.000 1.050 312 K CA 1.304 57.654 56.287 0.106 0.000 0.935 312 K CB -0.380 32.180 32.500 0.100 0.000 0.715 312 K HN 0.167 nan 8.250 nan 0.000 0.439 313 Y N 2.244 122.592 120.300 0.079 0.000 2.165 313 Y HA -0.228 4.380 4.550 0.096 0.000 0.286 313 Y C 2.105 178.106 175.900 0.168 0.000 1.155 313 Y CA 2.131 60.313 58.100 0.138 0.000 1.164 313 Y CB -0.523 37.994 38.460 0.095 0.000 0.978 313 Y HN 0.282 nan 8.280 nan 0.000 0.513 314 E N -0.320 119.849 120.200 -0.051 0.000 2.085 314 E HA -0.277 4.131 4.350 0.096 0.000 0.194 314 E C 2.135 178.729 176.600 -0.010 0.000 0.994 314 E CA 1.653 57.966 56.400 -0.146 0.000 0.801 314 E CB -0.175 29.463 29.700 -0.103 0.000 0.743 314 E HN 0.680 nan 8.360 nan 0.000 0.453 315 Q N -0.006 119.804 119.800 0.017 0.000 2.124 315 Q HA -0.174 4.223 4.340 0.096 0.000 0.202 315 Q C 2.081 178.078 176.000 -0.005 0.000 0.977 315 Q CA 1.482 57.291 55.803 0.009 0.000 0.850 315 Q CB -0.006 28.736 28.738 0.007 0.000 0.901 315 Q HN 0.417 nan 8.270 nan 0.000 0.429 316 E N -0.006 120.211 120.200 0.029 0.000 2.106 316 E HA -0.160 4.247 4.350 0.096 0.000 0.192 316 E C 1.658 178.197 176.600 -0.101 0.000 0.984 316 E CA 0.628 56.995 56.400 -0.056 0.000 0.806 316 E CB -0.105 29.658 29.700 0.105 0.000 0.750 316 E HN 0.251 nan 8.360 nan 0.000 0.458 317 F N 2.370 122.284 119.950 -0.060 0.000 2.102 317 F HA -0.178 4.406 4.527 0.095 0.000 0.298 317 F C 2.177 177.936 175.800 -0.068 0.000 1.105 317 F CA 1.353 59.346 58.000 -0.012 0.000 1.239 317 F CB 0.191 39.031 39.000 -0.267 0.000 0.991 317 F HN -0.142 nan 8.300 nan 0.000 0.474 318 E N 0.079 120.306 120.200 0.045 0.000 2.106 318 E HA -0.144 4.263 4.350 0.096 0.000 0.192 318 E C 2.410 178.930 176.600 -0.132 0.000 0.984 318 E CA 1.434 57.808 56.400 -0.044 0.000 0.806 318 E CB -0.619 29.095 29.700 0.023 0.000 0.750 318 E HN 0.545 nan 8.360 nan 0.000 0.458 319 S N -0.469 115.144 115.700 -0.146 0.000 2.458 319 S HA 0.084 4.611 4.470 0.096 0.000 0.223 319 S C 1.845 176.300 174.600 -0.242 0.000 1.019 319 S CA 0.676 58.776 58.200 -0.167 0.000 0.937 319 S CB 0.536 63.650 63.200 -0.144 0.000 0.788 319 S HN 0.081 nan 8.310 nan 0.000 0.511 320 K N -0.219 119.959 120.400 -0.369 0.000 2.524 320 K HA 0.234 4.611 4.320 0.096 0.000 0.210 320 K C 1.564 177.928 176.600 -0.393 0.000 1.340 320 K CA 0.061 56.054 56.287 -0.491 0.000 0.880 320 K CB -0.443 31.549 32.500 -0.848 0.000 1.616 320 K HN 0.359 nan 8.250 nan 0.000 0.457 321 W N 2.530 123.710 121.300 -0.199 0.000 2.321 321 W HA -0.166 4.551 4.660 0.095 0.000 0.306 321 W C 2.278 178.556 176.519 -0.400 0.000 1.217 321 W CA 1.040 58.235 57.345 -0.251 0.000 1.257 321 W CB -0.008 29.357 29.460 -0.157 0.000 1.145 321 W HN 0.237 nan 8.180 nan 0.000 0.509 322 K N 0.467 120.579 120.400 -0.481 0.000 1.984 322 K HA -0.166 4.212 4.320 0.096 0.000 0.209 322 K C -0.477 176.012 176.600 -0.185 0.000 1.046 322 K CA 1.669 57.643 56.287 -0.522 0.000 0.934 322 K CB -1.301 30.764 32.500 -0.726 0.000 0.717 322 K HN -0.032 nan 8.250 nan 0.000 0.438 323 P HA -0.141 nan 4.420 nan 0.000 0.220 323 P C 1.484 178.784 177.300 -0.000 0.000 1.152 323 P CA 1.355 64.420 63.100 -0.058 0.000 0.812 323 P CB 0.010 31.666 31.700 -0.074 0.000 0.792 324 M N -1.334 118.263 119.600 -0.005 0.000 2.357 324 M HA 0.104 4.641 4.480 0.096 0.000 0.266 324 M C 1.817 178.203 176.300 0.144 0.000 1.095 324 M CA 1.310 56.643 55.300 0.055 0.000 1.156 324 M CB -0.006 32.596 32.600 0.004 0.000 1.365 324 M HN -0.107 nan 8.290 nan 0.000 0.447 325 A N 0.184 123.097 122.820 0.156 0.000 2.051 325 A HA 0.163 4.541 4.320 0.096 0.000 0.218 325 A C 1.732 179.471 177.584 0.258 0.000 1.575 325 A CA 0.019 52.173 52.037 0.195 0.000 0.700 325 A CB -0.821 18.233 19.000 0.090 0.000 1.245 325 A HN 0.403 nan 8.150 nan 0.000 0.536 326 L N -0.067 121.259 121.223 0.172 0.000 2.089 326 L HA -0.263 4.135 4.340 0.096 0.000 0.213 326 L C 2.411 179.408 176.870 0.211 0.000 1.079 326 L CA 2.032 56.981 54.840 0.182 0.000 0.758 326 L CB -0.582 41.521 42.059 0.074 0.000 0.891 326 L HN 0.568 nan 8.230 nan 0.000 0.433 327 E N -0.907 119.392 120.200 0.164 0.000 2.152 327 E HA 0.016 4.423 4.350 0.096 0.000 0.195 327 E C 2.230 178.951 176.600 0.202 0.000 0.934 327 E CA 0.622 57.125 56.400 0.172 0.000 0.869 327 E CB -0.301 29.460 29.700 0.103 0.000 0.842 327 E HN 0.393 nan 8.360 nan 0.000 0.472 328 G N 0.757 109.667 108.800 0.184 0.000 2.432 328 G HA2 -0.248 3.770 3.960 0.096 0.000 0.219 328 G HA3 -0.248 3.770 3.960 0.096 0.000 0.219 328 G C 1.227 176.298 174.900 0.284 0.000 1.135 328 G CA 0.570 45.789 45.100 0.199 0.000 0.767 328 G HN 0.138 nan 8.290 nan 0.000 0.550 329 F N 0.824 120.875 119.950 0.167 0.000 2.315 329 F HA 0.244 4.828 4.527 0.096 0.000 0.284 329 F C 2.280 178.214 175.800 0.224 0.000 1.049 329 F CA 0.734 58.837 58.000 0.172 0.000 1.323 329 F CB -0.049 39.048 39.000 0.162 0.000 1.113 329 F HN 0.098 nan 8.300 nan 0.000 0.544 330 N N 0.275 119.236 118.700 0.434 0.000 2.459 330 N HA -0.140 4.658 4.740 0.096 0.000 0.181 330 N C 1.116 176.819 175.510 0.322 0.000 1.046 330 N CA 0.530 53.824 53.050 0.407 0.000 0.904 330 N CB -0.149 38.677 38.487 0.564 0.000 0.964 330 N HN 0.181 nan 8.380 nan 0.000 0.444 331 N N 1.214 120.086 118.700 0.286 0.000 2.205 331 N HA -0.138 4.659 4.740 0.096 0.000 0.186 331 N C 0.814 176.465 175.510 0.235 0.000 1.015 331 N CA 0.985 54.198 53.050 0.272 0.000 0.862 331 N CB -0.166 38.477 38.487 0.259 0.000 0.986 331 N HN 0.281 nan 8.380 nan 0.000 0.429 332 D N 0.704 121.184 120.400 0.134 0.000 2.219 332 D HA -0.088 4.609 4.640 0.096 0.000 0.205 332 D C 1.067 177.010 176.300 -0.596 0.000 0.970 332 D CA 0.682 54.549 54.000 -0.221 0.000 0.851 332 D CB -0.091 40.586 40.800 -0.205 0.000 0.943 332 D HN 0.285 nan 8.370 nan 0.000 0.488 333 D N 0.482 120.770 120.400 -0.186 0.000 2.144 333 D HA -0.074 4.623 4.640 0.096 0.000 0.200 333 D C 2.331 178.498 176.300 -0.223 0.000 0.978 333 D CA 0.344 54.231 54.000 -0.190 0.000 0.833 333 D CB 0.108 40.917 40.800 0.015 0.000 0.961 333 D HN 0.298 nan 8.370 nan 0.000 0.470 334 I N 1.489 122.007 120.570 -0.087 0.000 2.142 334 I HA -0.220 4.007 4.170 0.096 0.000 0.240 334 I C 2.756 178.905 176.117 0.054 0.000 1.078 334 I CA 0.982 62.287 61.300 0.008 0.000 1.343 334 I CB -0.481 37.608 38.000 0.148 0.000 1.046 334 I HN 0.234 nan 8.210 nan 0.000 0.405 335 W N 1.697 123.007 121.300 0.016 0.000 2.519 335 W HA 0.086 4.803 4.660 0.095 0.000 0.266 335 W C 2.202 178.711 176.519 -0.016 0.000 1.253 335 W CA 0.694 58.041 57.345 0.004 0.000 1.274 335 W CB -0.996 28.466 29.460 0.003 0.000 1.114 335 W HN 0.062 nan 8.180 nan 0.000 0.596 336 A N 2.208 124.740 122.820 -0.480 0.000 1.898 336 A HA -0.152 4.225 4.320 0.096 0.000 0.216 336 A C 2.235 179.705 177.584 -0.190 0.000 1.181 336 A CA 1.747 53.509 52.037 -0.458 0.000 0.620 336 A CB -0.763 17.874 19.000 -0.604 0.000 0.819 336 A HN 0.303 nan 8.150 nan 0.000 0.442 337 R N -0.078 120.322 120.500 -0.167 0.000 2.073 337 R HA -0.133 4.264 4.340 0.096 0.000 0.234 337 R C 2.080 178.366 176.300 -0.024 0.000 1.134 337 R CA 1.633 57.661 56.100 -0.119 0.000 0.952 337 R CB -0.424 29.818 30.300 -0.096 0.000 0.850 337 R HN 0.667 nan 8.270 nan 0.000 0.433 338 E N 0.705 120.930 120.200 0.043 0.000 2.160 338 E HA -0.172 4.235 4.350 0.096 0.000 0.195 338 E C 1.963 178.617 176.600 0.089 0.000 0.991 338 E CA 1.096 57.547 56.400 0.086 0.000 0.810 338 E CB -0.121 29.656 29.700 0.128 0.000 0.742 338 E HN 0.389 nan 8.360 nan 0.000 0.466 339 A N 0.708 123.589 122.820 0.101 0.000 2.067 339 A HA -0.086 4.291 4.320 0.096 0.000 0.219 339 A C 1.991 179.615 177.584 0.067 0.000 1.158 339 A CA 0.960 53.058 52.037 0.102 0.000 0.661 339 A CB -0.249 18.837 19.000 0.143 0.000 0.801 339 A HN 0.149 nan 8.150 nan 0.000 0.452 340 M N -0.948 118.685 119.600 0.055 0.000 2.502 340 M HA 0.016 4.553 4.480 0.096 0.000 0.243 340 M C 1.638 178.046 176.300 0.179 0.000 1.130 340 M CA 0.140 55.511 55.300 0.118 0.000 1.055 340 M CB 0.142 32.780 32.600 0.063 0.000 1.457 340 M HN 0.226 nan 8.290 nan 0.000 0.488 341 V N 0.960 120.936 119.914 0.104 0.000 2.231 341 V HA -0.322 3.855 4.120 0.096 0.000 0.248 341 V C 1.800 177.959 176.094 0.109 0.000 1.054 341 V CA 2.116 64.475 62.300 0.098 0.000 1.015 341 V CB -0.629 31.238 31.823 0.073 0.000 0.638 341 V HN 0.427 nan 8.190 nan 0.000 0.444 342 D N -0.561 119.896 120.400 0.095 0.000 2.116 342 D HA -0.222 4.476 4.640 0.096 0.000 0.193 342 D C 1.903 178.255 176.300 0.086 0.000 0.998 342 D CA 1.548 55.595 54.000 0.078 0.000 0.836 342 D CB -0.419 40.422 40.800 0.068 0.000 0.951 342 D HN 0.448 nan 8.370 nan 0.000 0.449 343 F N 0.051 119.941 119.950 -0.100 0.000 2.171 343 F HA -0.193 4.392 4.527 0.096 0.000 0.300 343 F C 1.747 177.279 175.800 -0.446 0.000 1.090 343 F CA 1.197 59.034 58.000 -0.272 0.000 1.293 343 F CB -0.300 38.488 39.000 -0.353 0.000 1.013 343 F HN -0.024 nan 8.300 nan 0.000 0.486 344 Y N -1.053 119.124 120.300 -0.205 0.000 2.478 344 Y HA 0.336 4.943 4.550 0.095 0.000 0.261 344 Y C 2.233 178.028 175.900 -0.175 0.000 1.127 344 Y CA 0.365 58.226 58.100 -0.399 0.000 1.288 344 Y CB -0.781 37.351 38.460 -0.545 0.000 1.084 344 Y HN 0.061 nan 8.280 nan 0.000 0.530 345 A N 0.750 123.586 122.820 0.026 0.000 1.948 345 A HA -0.237 4.140 4.320 0.096 0.000 0.220 345 A C 1.571 179.174 177.584 0.031 0.000 1.177 345 A CA 2.214 54.278 52.037 0.045 0.000 0.636 345 A CB -0.621 18.402 19.000 0.037 0.000 0.815 345 A HN 0.508 nan 8.150 nan 0.000 0.449 346 D N -2.284 118.103 120.400 -0.020 0.000 2.325 346 D HA 0.087 4.784 4.640 0.096 0.000 0.225 346 D C -0.124 176.178 176.300 0.003 0.000 1.096 346 D CA 0.543 54.534 54.000 -0.015 0.000 0.844 346 D CB -0.248 40.525 40.800 -0.045 0.000 0.925 346 D HN 0.378 nan 8.370 nan 0.000 0.513 347 D N -0.076 120.352 120.400 0.047 0.000 2.946 347 D HA -0.161 4.537 4.640 0.096 0.000 0.202 347 D C 1.147 177.497 176.300 0.083 0.000 1.068 347 D CA 0.776 54.902 54.000 0.209 0.000 1.011 347 D CB -0.638 40.287 40.800 0.208 0.000 1.105 347 D HN 0.297 nan 8.370 nan 0.000 0.425 348 K N 0.187 120.488 120.400 -0.166 0.000 2.296 348 K HA 0.072 4.450 4.320 0.096 0.000 0.200 348 K C 2.195 178.445 176.600 -0.584 0.000 1.048 348 K CA 1.137 57.261 56.287 -0.272 0.000 0.966 348 K CB -0.427 31.913 32.500 -0.268 0.000 0.754 348 K HN 0.372 nan 8.250 nan 0.000 0.466 349 G N -0.055 108.070 108.800 -1.125 0.000 2.448 349 G HA2 -0.214 3.803 3.960 0.096 0.000 0.219 349 G HA3 -0.214 3.803 3.960 0.096 0.000 0.219 349 G C 1.119 175.488 174.900 -0.885 0.000 1.127 349 G CA 0.134 44.032 45.100 -2.003 0.000 0.766 349 G HN 0.338 nan 8.290 nan 0.000 0.552 350 W N -0.382 120.827 121.300 -0.153 0.000 2.611 350 W HA 0.165 4.882 4.660 0.095 0.000 0.251 350 W C 2.072 178.674 176.519 0.138 0.000 1.265 350 W CA -0.070 57.398 57.345 0.205 0.000 1.295 350 W CB 0.145 29.741 29.460 0.227 0.000 1.129 350 W HN 0.037 nan 8.180 nan 0.000 0.630 351 V N -0.567 119.434 119.914 0.145 0.000 3.151 351 V HA -0.041 4.136 4.120 0.096 0.000 0.241 351 V C 1.609 177.740 176.094 0.060 0.000 1.173 351 V CA 0.921 63.285 62.300 0.107 0.000 1.154 351 V CB -0.204 31.648 31.823 0.047 0.000 0.898 351 V HN 0.052 nan 8.190 nan 0.000 0.473 352 N N 1.023 119.696 118.700 -0.045 0.000 2.422 352 N HA -0.007 4.790 4.740 0.096 0.000 0.181 352 N C 0.751 176.406 175.510 0.242 0.000 1.080 352 N CA 0.075 53.160 53.050 0.058 0.000 0.893 352 N CB 0.064 38.557 38.487 0.011 0.000 0.973 352 N HN 0.751 nan 8.380 nan 0.000 0.456 353 E N 1.079 121.439 120.200 0.267 0.000 2.442 353 E HA 0.046 4.454 4.350 0.096 0.000 0.262 353 E C -0.332 176.385 176.600 0.195 0.000 1.004 353 E CA 0.362 56.958 56.400 0.327 0.000 0.928 353 E CB 0.747 30.655 29.700 0.348 0.000 0.937 353 E HN 0.121 nan 8.360 nan 0.000 0.446 354 I N 3.992 124.631 120.570 0.114 0.000 2.405 354 I HA 0.177 4.405 4.170 0.096 0.000 0.280 354 I C -0.159 176.010 176.117 0.087 0.000 1.027 354 I CA -0.638 60.712 61.300 0.083 0.000 1.161 354 I CB 0.546 38.560 38.000 0.024 0.000 1.300 354 I HN 0.401 nan 8.210 nan 0.000 0.463 355 L N 6.022 127.335 121.223 0.151 0.000 2.421 355 L HA 0.498 4.896 4.340 0.096 0.000 0.263 355 L C -0.155 176.885 176.870 0.284 0.000 1.122 355 L CA -0.547 54.420 54.840 0.212 0.000 0.804 355 L CB 0.693 42.875 42.059 0.205 0.000 1.150 355 L HN 0.436 nan 8.230 nan 0.000 0.457 356 F N -1.067 118.893 119.950 0.017 0.000 2.679 356 F HA 0.540 5.124 4.527 0.096 0.000 0.341 356 F C 1.006 176.810 175.800 0.007 0.000 1.095 356 F CA -1.612 56.393 58.000 0.009 0.000 1.004 356 F CB 0.293 39.288 39.000 -0.008 0.000 1.388 356 F HN 0.357 nan 8.300 nan 0.000 0.505 357 E N 0.792 120.868 120.200 -0.207 0.000 2.113 357 E HA -0.220 4.187 4.350 0.096 0.000 0.210 357 E C 2.144 178.514 176.600 -0.384 0.000 1.040 357 E CA 3.353 59.581 56.400 -0.286 0.000 0.847 357 E CB -0.653 28.910 29.700 -0.229 0.000 0.755 357 E HN 0.682 nan 8.360 nan 0.000 0.459 358 S N 0.544 115.824 115.700 -0.700 0.000 2.469 358 S HA -0.148 4.379 4.470 0.096 0.000 0.238 358 S C 1.119 175.545 174.600 -0.289 0.000 0.998 358 S CA 1.133 59.054 58.200 -0.465 0.000 0.957 358 S CB -0.158 62.749 63.200 -0.489 0.000 0.764 358 S HN 0.125 nan 8.310 nan 0.000 0.514 359 D N 1.360 121.633 120.400 -0.211 0.000 2.378 359 D HA 0.012 4.709 4.640 0.096 0.000 0.227 359 D C 1.627 177.886 176.300 -0.068 0.000 1.012 359 D CA 0.530 54.493 54.000 -0.060 0.000 0.905 359 D CB -0.195 40.648 40.800 0.073 0.000 0.895 359 D HN 0.490 nan 8.370 nan 0.000 0.532 360 E N 1.241 121.385 120.200 -0.093 0.000 2.160 360 E HA -0.146 4.262 4.350 0.096 0.000 0.195 360 E C 1.942 178.513 176.600 -0.048 0.000 0.991 360 E CA 1.142 57.509 56.400 -0.055 0.000 0.810 360 E CB -0.154 29.510 29.700 -0.060 0.000 0.742 360 E HN 0.216 nan 8.360 nan 0.000 0.466 361 A N 0.213 122.969 122.820 -0.108 0.000 1.898 361 A HA -0.127 4.251 4.320 0.096 0.000 0.216 361 A C 2.298 179.950 177.584 0.113 0.000 1.181 361 A CA 1.393 53.375 52.037 -0.091 0.000 0.620 361 A CB -0.605 18.093 19.000 -0.503 0.000 0.819 361 A HN 0.322 nan 8.150 nan 0.000 0.442 362 I N -0.430 120.156 120.570 0.027 0.000 2.226 362 I HA -0.204 4.024 4.170 0.096 0.000 0.245 362 I C 2.311 178.408 176.117 -0.033 0.000 1.100 362 I CA 1.005 62.367 61.300 0.104 0.000 1.374 362 I CB -0.308 37.700 38.000 0.014 0.000 1.057 362 I HN 0.142 nan 8.210 nan 0.000 0.413 363 V N 1.106 120.937 119.914 -0.137 0.000 2.343 363 V HA -0.307 3.870 4.120 0.096 0.000 0.247 363 V C 2.733 178.728 176.094 -0.166 0.000 1.051 363 V CA 2.006 64.130 62.300 -0.293 0.000 1.036 363 V CB -0.983 30.767 31.823 -0.121 0.000 0.654 363 V HN 0.501 nan 8.190 nan 0.000 0.451 364 A N 0.031 122.842 122.820 -0.015 0.000 1.902 364 A HA -0.276 4.101 4.320 0.096 0.000 0.217 364 A C 2.176 179.761 177.584 0.001 0.000 1.181 364 A CA 1.928 53.982 52.037 0.030 0.000 0.623 364 A CB -0.843 18.214 19.000 0.096 0.000 0.818 364 A HN 0.818 nan 8.150 nan 0.000 0.443 365 W N 0.894 122.111 121.300 -0.138 0.000 2.358 365 W HA -0.182 4.535 4.660 0.095 0.000 0.303 365 W C 2.049 178.345 176.519 -0.370 0.000 1.208 365 W CA 1.558 58.752 57.345 -0.251 0.000 1.274 365 W CB -0.345 28.958 29.460 -0.261 0.000 1.138 365 W HN 0.304 nan 8.180 nan 0.000 0.515 366 R N 0.571 120.528 120.500 -0.904 0.000 2.091 366 R HA -0.160 4.238 4.340 0.096 0.000 0.238 366 R C 2.403 178.309 176.300 -0.657 0.000 1.136 366 R CA 2.026 57.349 56.100 -1.295 0.000 0.959 366 R CB -0.367 29.160 30.300 -1.289 0.000 0.856 366 R HN 0.176 nan 8.270 nan 0.000 0.437 367 K N 0.481 120.693 120.400 -0.313 0.000 2.057 367 K HA -0.116 4.261 4.320 0.096 0.000 0.206 367 K C 2.135 178.641 176.600 -0.157 0.000 1.050 367 K CA 0.933 57.165 56.287 -0.092 0.000 0.935 367 K CB -0.181 32.332 32.500 0.022 0.000 0.715 367 K HN 0.071 nan 8.250 nan 0.000 0.439 368 L N 0.938 122.044 121.223 -0.196 0.000 2.017 368 L HA -0.169 4.228 4.340 0.096 0.000 0.208 368 L C 2.298 179.042 176.870 -0.210 0.000 1.073 368 L CA 1.743 56.523 54.840 -0.101 0.000 0.745 368 L CB -0.394 41.631 42.059 -0.057 0.000 0.894 368 L HN 0.117 nan 8.230 nan 0.000 0.432 369 A N -1.129 121.363 122.820 -0.546 0.000 1.902 369 A HA -0.200 4.178 4.320 0.096 0.000 0.217 369 A C 2.378 179.775 177.584 -0.312 0.000 1.181 369 A CA 2.050 53.756 52.037 -0.552 0.000 0.623 369 A CB -0.993 17.450 19.000 -0.928 0.000 0.818 369 A HN 0.543 nan 8.150 nan 0.000 0.443 370 S N -0.709 114.872 115.700 -0.199 0.000 2.399 370 S HA -0.145 4.383 4.470 0.096 0.000 0.231 370 S C 1.947 176.465 174.600 -0.137 0.000 1.022 370 S CA 1.661 59.828 58.200 -0.055 0.000 0.983 370 S CB -0.161 63.054 63.200 0.024 0.000 0.803 370 S HN 0.725 nan 8.310 nan 0.000 0.480 371 E N 0.516 120.587 120.200 -0.214 0.000 2.216 371 E HA -0.017 4.390 4.350 0.096 0.000 0.192 371 E C 1.160 177.450 176.600 -0.517 0.000 0.973 371 E CA 0.899 57.086 56.400 -0.354 0.000 0.851 371 E CB 0.025 29.469 29.700 -0.427 0.000 0.804 371 E HN 0.521 nan 8.360 nan 0.000 0.477 372 H N -0.253 118.742 119.070 -0.126 0.000 2.755 372 H HA 0.203 4.816 4.556 0.096 0.000 0.273 372 H C -0.194 175.065 175.328 -0.116 0.000 1.055 372 H CA 0.212 56.207 56.048 -0.088 0.000 1.191 372 H CB -0.349 29.391 29.762 -0.036 0.000 1.536 372 H HN 0.222 nan 8.280 nan 0.000 0.529 373 N N 0.816 119.374 118.700 -0.236 0.000 2.381 373 N HA -0.081 4.716 4.740 0.096 0.000 0.241 373 N C 0.703 176.180 175.510 -0.055 0.000 1.279 373 N CA 0.063 52.882 53.050 -0.385 0.000 0.896 373 N CB 0.833 38.445 38.487 -1.457 0.000 1.118 373 N HN -0.149 nan 8.380 nan 0.000 0.438 374 Q N -0.360 119.533 119.800 0.154 0.000 2.246 374 Q HA 0.293 4.690 4.340 0.096 0.000 0.202 374 Q C -0.110 175.895 176.000 0.009 0.000 0.883 374 Q CA 0.170 55.950 55.803 -0.039 0.000 0.952 374 Q CB 0.253 28.793 28.738 -0.330 0.000 1.078 374 Q HN 0.846 nan 8.270 nan 0.000 0.493 375 G N 0.565 109.412 108.800 0.079 0.000 2.301 375 G HA2 0.075 4.092 3.960 0.096 0.000 0.290 375 G HA3 0.075 4.092 3.960 0.096 0.000 0.290 375 G C -1.320 173.708 174.900 0.213 0.000 1.669 375 G CA -0.973 44.189 45.100 0.105 0.000 0.945 375 G HN 0.007 nan 8.290 nan 0.000 0.710 376 I N 1.650 122.326 120.570 0.176 0.000 2.304 376 I HA 0.304 4.531 4.170 0.096 0.000 0.291 376 I C 0.704 176.843 176.117 0.037 0.000 1.018 376 I CA -0.688 60.724 61.300 0.187 0.000 1.260 376 I CB 1.100 39.201 38.000 0.169 0.000 1.390 376 I HN 0.688 nan 8.210 nan 0.000 0.475 377 Q N 5.646 125.417 119.800 -0.047 0.000 2.313 377 Q HA 0.281 4.678 4.340 0.096 0.000 0.266 377 Q C -0.060 175.942 176.000 0.003 0.000 0.989 377 Q CA 0.149 55.835 55.803 -0.195 0.000 0.890 377 Q CB 0.797 29.420 28.738 -0.191 0.000 1.200 377 Q HN 0.836 nan 8.270 nan 0.000 0.396 378 T N 0.437 115.113 114.554 0.203 0.000 2.907 378 T HA 0.270 4.678 4.350 0.096 0.000 0.290 378 T C 0.563 175.376 174.700 0.187 0.000 1.066 378 T CA -0.829 61.402 62.100 0.218 0.000 1.012 378 T CB 1.330 70.346 68.868 0.246 0.000 1.184 378 T HN 0.533 nan 8.240 nan 0.000 0.522 379 Q N 0.093 119.957 119.800 0.106 0.000 2.226 379 Q HA -0.036 4.361 4.340 0.096 0.000 0.204 379 Q C 2.405 178.449 176.000 0.073 0.000 0.975 379 Q CA 1.833 57.681 55.803 0.076 0.000 0.866 379 Q CB -0.906 27.862 28.738 0.050 0.000 0.915 379 Q HN 0.892 nan 8.270 nan 0.000 0.440 380 A N -0.402 122.453 122.820 0.058 0.000 1.933 380 A HA -0.201 4.176 4.320 0.096 0.000 0.218 380 A C 1.659 179.228 177.584 -0.025 0.000 1.175 380 A CA 1.625 53.659 52.037 -0.004 0.000 0.628 380 A CB -0.704 18.261 19.000 -0.060 0.000 0.814 380 A HN 0.431 nan 8.150 nan 0.000 0.444 381 H N -1.035 118.055 119.070 0.034 0.000 2.387 381 H HA -0.055 4.558 4.556 0.095 0.000 0.299 381 H C 2.025 177.376 175.328 0.038 0.000 1.090 381 H CA 1.660 57.730 56.048 0.038 0.000 1.332 381 H CB -0.032 29.749 29.762 0.033 0.000 1.386 381 H HN 0.281 nan 8.280 nan 0.000 0.516 382 V N 0.024 120.027 119.914 0.149 0.000 2.323 382 V HA -0.203 3.974 4.120 0.096 0.000 0.244 382 V C 2.331 178.462 176.094 0.063 0.000 1.041 382 V CA 1.899 64.254 62.300 0.091 0.000 1.025 382 V CB -0.396 31.464 31.823 0.063 0.000 0.656 382 V HN 0.586 nan 8.190 nan 0.000 0.451 383 S N -0.606 115.123 115.700 0.048 0.000 2.439 383 S HA 0.407 4.934 4.470 0.096 0.000 0.224 383 S C 1.035 175.650 174.600 0.024 0.000 1.029 383 S CA 0.557 58.776 58.200 0.032 0.000 0.946 383 S CB 0.686 63.903 63.200 0.028 0.000 0.797 383 S HN 1.182 nan 8.310 nan 0.000 0.504 384 G N 0.986 109.798 108.800 0.018 0.000 2.404 384 G HA2 0.211 4.229 3.960 0.096 0.000 0.230 384 G HA3 0.211 4.229 3.960 0.096 0.000 0.230 384 G C -0.886 174.004 174.900 -0.016 0.000 1.516 384 G CA -1.096 44.007 45.100 0.005 0.000 1.026 384 G HN 0.330 nan 8.290 nan 0.000 0.660 385 L N 1.217 122.411 121.223 -0.048 0.000 2.543 385 L HA 0.210 4.607 4.340 0.096 0.000 0.285 385 L C 0.809 177.675 176.870 -0.007 0.000 1.236 385 L CA 0.617 55.409 54.840 -0.080 0.000 0.871 385 L CB 0.364 42.357 42.059 -0.110 0.000 1.121 385 L HN 0.596 nan 8.230 nan 0.000 0.501 386 E N 2.137 122.355 120.200 0.030 0.000 2.238 386 E HA 0.468 4.875 4.350 0.096 0.000 0.267 386 E C -1.037 175.699 176.600 0.227 0.000 0.887 386 E CA -0.730 55.738 56.400 0.115 0.000 0.769 386 E CB 2.492 32.293 29.700 0.169 0.000 1.187 386 E HN 0.518 nan 8.360 nan 0.000 0.416 387 H N 1.955 121.086 119.070 0.102 0.000 3.099 387 H HA 0.241 4.854 4.556 0.095 0.000 0.342 387 H C -1.509 173.895 175.328 0.128 0.000 1.054 387 H CA -0.753 55.392 56.048 0.161 0.000 1.328 387 H CB 1.100 30.899 29.762 0.063 0.000 1.876 387 H HN 0.590 nan 8.280 nan 0.000 0.495 388 H N 2.733 121.649 119.070 -0.256 0.000 2.481 388 H HA 0.163 4.776 4.556 0.096 0.000 0.333 388 H C 0.211 175.321 175.328 -0.363 0.000 1.066 388 H CA -0.545 55.358 56.048 -0.242 0.000 1.209 388 H CB 0.792 30.500 29.762 -0.090 0.000 1.445 388 H HN 0.615 nan 8.280 nan 0.000 0.488 389 H N 0.000 118.913 119.070 -0.262 0.000 2.539 389 H HA 0.000 4.613 4.556 0.095 0.000 0.296 389 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 389 H CB 0.000 29.696 29.762 -0.110 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496