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 3k7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKLLSSLEN IEVDNILKTA REFKEDTCEE KINLSIGVCC NDDGDLHIFD DATA SEQUENCE SVLNADKLVT ENYKEKPYLL GNGTEDFSTL TQNLIFGNNS KYIEDKKICT DATA SEQUENCE IQCIGGTGAI FVLLEFLKML NVETLYVTNP PYINHVNMIE SRGFNLKYIN DATA SEQUENCE FFDYNLIDIN YDLFLNDLRN IPNGSSVILQ ISCYNPCSVN IEEKYFDEII DATA SEQUENCE EIVLHKKHVI IFDIAYQGFG HTNLEEDVLL IRKFEEKNIA FSVCQSFSKN DATA SEQUENCE MSLYGERAGA LHIVCKNQEE KKIVFNNLCF IVRKFYSSPV IHTNRILCQL DATA SEQUENCE LNNQNLKLNW IKELSQLSQR ITNNRILFFN KLETYQKKYN LNYDWNVYKK DATA SEQUENCE QRGLFSFVPL LAKIAEHLKT HHIYIINNGR INVSGITKNN VDYIADKICL DATA SEQUENCE SLSQI 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N 3.591 123.987 120.400 -0.006 0.000 2.451 2 D HA 0.073 4.716 4.640 0.004 0.000 0.254 2 D C 0.717 177.013 176.300 -0.006 0.000 1.204 2 D CA 0.386 54.382 54.000 -0.006 0.000 0.896 2 D CB 0.999 41.795 40.800 -0.007 0.000 1.136 2 D HN 0.394 nan 8.370 nan 0.000 0.499 3 K N 3.670 124.066 120.400 -0.006 0.000 2.399 3 K HA 0.047 4.370 4.320 0.004 0.000 0.196 3 K C 1.759 178.356 176.600 -0.006 0.000 1.103 3 K CA 0.069 56.353 56.287 -0.006 0.000 0.986 3 K CB 0.029 32.526 32.500 -0.006 0.000 0.952 3 K HN 0.375 nan 8.250 nan 0.000 0.541 4 L N 1.697 122.916 121.223 -0.007 0.000 2.123 4 L HA -0.233 4.110 4.340 0.004 0.000 0.217 4 L C 2.070 178.936 176.870 -0.007 0.000 1.081 4 L CA 1.447 56.283 54.840 -0.007 0.000 0.772 4 L CB -0.950 41.104 42.059 -0.008 0.000 0.890 4 L HN 0.072 nan 8.230 nan 0.000 0.437 5 L N 0.146 121.365 121.223 -0.007 0.000 2.700 5 L HA -0.073 4.269 4.340 0.004 0.000 0.240 5 L C 2.524 179.390 176.870 -0.006 0.000 1.162 5 L CA 0.493 55.329 54.840 -0.007 0.000 0.874 5 L CB -0.932 41.123 42.059 -0.007 0.000 1.001 5 L HN 0.378 nan 8.230 nan 0.000 0.447 6 S N -0.353 115.343 115.700 -0.006 0.000 2.357 6 S HA -0.156 4.316 4.470 0.004 0.000 0.221 6 S C 1.969 176.566 174.600 -0.006 0.000 1.031 6 S CA 0.996 59.193 58.200 -0.006 0.000 0.982 6 S CB -0.537 62.660 63.200 -0.005 0.000 0.853 6 S HN 0.556 nan 8.310 nan 0.000 0.458 7 S N 0.960 116.656 115.700 -0.006 0.000 2.720 7 S HA 0.285 4.757 4.470 0.004 0.000 0.222 7 S C 0.337 174.933 174.600 -0.006 0.000 0.958 7 S CA -0.397 57.799 58.200 -0.006 0.000 0.943 7 S CB -0.804 62.393 63.200 -0.006 0.000 0.779 7 S HN 0.457 nan 8.310 nan 0.000 0.526 8 L N 2.672 123.892 121.223 -0.006 0.000 2.312 8 L HA 0.358 4.700 4.340 0.004 0.000 0.287 8 L C 0.399 177.265 176.870 -0.006 0.000 1.091 8 L CA -0.179 54.657 54.840 -0.007 0.000 0.846 8 L CB 0.515 42.570 42.059 -0.007 0.000 1.219 8 L HN 0.284 nan 8.230 nan 0.000 0.439 9 E N 2.378 122.575 120.200 -0.006 0.000 2.280 9 E HA 0.221 4.574 4.350 0.004 0.000 0.264 9 E C -0.607 175.989 176.600 -0.007 0.000 1.064 9 E CA -0.530 55.867 56.400 -0.006 0.000 0.900 9 E CB 1.536 31.233 29.700 -0.006 0.000 1.123 9 E HN 0.371 nan 8.360 nan 0.000 0.418 10 N N 1.114 119.810 118.700 -0.007 0.000 2.495 10 N HA 0.266 5.009 4.740 0.004 0.000 0.280 10 N C -0.717 174.789 175.510 -0.007 0.000 1.168 10 N CA -0.436 52.609 53.050 -0.007 0.000 0.978 10 N CB 0.609 39.092 38.487 -0.007 0.000 1.191 10 N HN 0.307 nan 8.380 nan 0.000 0.497 11 I N -1.016 119.549 120.570 -0.008 0.000 2.530 11 I HA 0.445 4.618 4.170 0.004 0.000 0.297 11 I C 0.055 176.167 176.117 -0.008 0.000 1.011 11 I CA -0.706 60.590 61.300 -0.008 0.000 1.107 11 I CB 1.085 39.080 38.000 -0.009 0.000 1.285 11 I HN 0.414 nan 8.210 nan 0.000 0.436 12 E N 3.954 124.150 120.200 -0.007 0.000 2.328 12 E HA 0.283 4.636 4.350 0.004 0.000 0.265 12 E C -0.075 176.520 176.600 -0.009 0.000 1.057 12 E CA -0.231 56.166 56.400 -0.006 0.000 0.916 12 E CB 1.290 30.988 29.700 -0.004 0.000 0.993 12 E HN 0.533 nan 8.360 nan 0.000 0.446 13 V N 0.591 120.499 119.914 -0.009 0.000 3.403 13 V HA 0.122 4.245 4.120 0.004 0.000 0.305 13 V C 0.254 176.340 176.094 -0.014 0.000 1.060 13 V CA -1.132 61.161 62.300 -0.013 0.000 1.053 13 V CB 0.669 32.485 31.823 -0.012 0.000 1.198 13 V HN 0.573 nan 8.190 nan 0.000 0.447 14 D N 0.600 120.988 120.400 -0.021 0.000 2.423 14 D HA 0.005 4.647 4.640 0.004 0.000 0.238 14 D C 0.689 176.979 176.300 -0.015 0.000 1.142 14 D CA -0.189 53.795 54.000 -0.026 0.000 0.884 14 D CB -0.113 40.659 40.800 -0.046 0.000 1.199 14 D HN 0.469 nan 8.370 nan 0.000 0.438 15 N N 0.748 119.440 118.700 -0.013 0.000 2.133 15 N HA -0.188 4.555 4.740 0.004 0.000 0.193 15 N C 1.506 177.016 175.510 0.000 0.000 1.012 15 N CA 0.669 53.718 53.050 -0.002 0.000 0.871 15 N CB -0.241 38.246 38.487 0.001 0.000 1.011 15 N HN 0.501 nan 8.380 nan 0.000 0.435 16 I N -0.215 120.352 120.570 -0.006 0.000 2.567 16 I HA -0.169 4.004 4.170 0.004 0.000 0.257 16 I C 1.340 177.465 176.117 0.013 0.000 1.184 16 I CA 0.946 62.249 61.300 0.005 0.000 1.451 16 I CB -0.080 37.926 38.000 0.010 0.000 1.089 16 I HN 0.114 nan 8.210 nan 0.000 0.441 17 L N -0.245 120.981 121.223 0.005 0.000 2.467 17 L HA 0.035 4.378 4.340 0.004 0.000 0.213 17 L C 2.180 179.049 176.870 -0.002 0.000 1.053 17 L CA 0.732 55.575 54.840 0.004 0.000 0.847 17 L CB -0.295 41.764 42.059 -0.000 0.000 1.075 17 L HN -0.036 nan 8.230 nan 0.000 0.479 18 K N -0.908 119.491 120.400 -0.001 0.000 2.173 18 K HA -0.167 4.156 4.320 0.004 0.000 0.207 18 K C 1.684 178.281 176.600 -0.006 0.000 1.046 18 K CA 1.907 58.193 56.287 -0.002 0.000 0.929 18 K CB -0.519 31.984 32.500 0.005 0.000 0.720 18 K HN 0.286 nan 8.250 nan 0.000 0.453 19 T N 0.591 115.146 114.554 0.001 0.000 2.939 19 T HA 0.048 4.400 4.350 0.004 0.000 0.254 19 T C 2.104 176.788 174.700 -0.026 0.000 1.041 19 T CA 0.832 62.930 62.100 -0.004 0.000 1.142 19 T CB -0.151 68.735 68.868 0.030 0.000 0.874 19 T HN 0.316 nan 8.240 nan 0.000 0.452 20 A N 2.210 125.033 122.820 0.005 0.000 1.908 20 A HA -0.166 4.157 4.320 0.004 0.000 0.218 20 A C 2.343 179.917 177.584 -0.016 0.000 1.181 20 A CA 1.478 53.530 52.037 0.024 0.000 0.627 20 A CB -0.558 18.458 19.000 0.026 0.000 0.818 20 A HN 0.361 nan 8.150 nan 0.000 0.445 21 R N -0.913 119.566 120.500 -0.034 0.000 2.122 21 R HA -0.230 4.112 4.340 0.004 0.000 0.236 21 R C 2.319 178.563 176.300 -0.093 0.000 1.129 21 R CA 1.891 57.959 56.100 -0.053 0.000 0.925 21 R CB -0.449 29.828 30.300 -0.038 0.000 0.850 21 R HN 0.597 nan 8.270 nan 0.000 0.431 22 E N 0.481 120.610 120.200 -0.118 0.000 2.097 22 E HA -0.223 4.129 4.350 0.004 0.000 0.196 22 E C 1.632 177.967 176.600 -0.441 0.000 1.000 22 E CA 1.313 57.580 56.400 -0.221 0.000 0.804 22 E CB -0.396 29.189 29.700 -0.191 0.000 0.740 22 E HN 0.241 nan 8.360 nan 0.000 0.454 23 F N 1.477 121.027 119.950 -0.667 0.000 2.069 23 F HA -0.112 4.418 4.527 0.004 0.000 0.298 23 F C 1.172 176.795 175.800 -0.295 0.000 1.113 23 F CA 1.482 59.078 58.000 -0.673 0.000 1.214 23 F CB -0.185 38.632 39.000 -0.306 0.000 0.978 23 F HN -0.073 nan 8.300 nan 0.000 0.474 24 K N 1.037 121.254 120.400 -0.306 0.000 2.827 24 K HA 0.050 4.372 4.320 0.004 0.000 0.222 24 K C 0.683 177.175 176.600 -0.180 0.000 1.114 24 K CA 0.160 56.238 56.287 -0.348 0.000 1.206 24 K CB -0.022 32.268 32.500 -0.351 0.000 1.035 24 K HN 0.496 nan 8.250 nan 0.000 0.464 25 E N 0.863 120.988 120.200 -0.125 0.000 2.641 25 E HA 0.009 4.362 4.350 0.004 0.000 0.224 25 E C -0.912 175.674 176.600 -0.023 0.000 0.951 25 E CA 0.087 56.445 56.400 -0.069 0.000 1.102 25 E CB 0.686 30.351 29.700 -0.059 0.000 1.091 25 E HN 0.167 nan 8.360 nan 0.000 0.507 26 D N -1.671 118.730 120.400 0.001 0.000 2.423 26 D HA 0.210 4.852 4.640 0.004 0.000 0.235 26 D C 0.877 177.178 176.300 0.002 0.000 1.011 26 D CA -0.263 53.761 54.000 0.041 0.000 0.963 26 D CB 1.976 42.861 40.800 0.142 0.000 1.349 26 D HN -0.179 nan 8.370 nan 0.000 0.508 27 T N -0.399 114.148 114.554 -0.013 0.000 2.857 27 T HA -0.062 4.290 4.350 0.004 0.000 0.266 27 T C 1.216 175.870 174.700 -0.077 0.000 1.048 27 T CA 0.164 62.239 62.100 -0.041 0.000 1.139 27 T CB -0.380 68.467 68.868 -0.034 0.000 0.874 27 T HN 0.457 nan 8.240 nan 0.000 0.455 28 C N 3.797 123.007 119.300 -0.151 0.000 2.523 28 C HA 0.109 4.572 4.460 0.004 0.000 0.406 28 C C 1.130 176.043 174.990 -0.128 0.000 1.449 28 C CA -0.735 58.125 59.018 -0.263 0.000 1.588 28 C CB -1.113 26.144 27.740 -0.804 0.000 2.514 28 C HN 0.537 nan 8.230 nan 0.000 0.606 29 E N 3.172 123.315 120.200 -0.095 0.000 2.351 29 E HA 0.151 4.503 4.350 0.004 0.000 0.255 29 E C 0.602 177.174 176.600 -0.047 0.000 1.188 29 E CA 0.242 56.617 56.400 -0.042 0.000 0.940 29 E CB 0.397 30.073 29.700 -0.040 0.000 1.094 29 E HN 0.848 nan 8.360 nan 0.000 0.474 30 E N 0.317 120.507 120.200 -0.017 0.000 3.286 30 E HA -0.211 4.141 4.350 0.004 0.000 0.292 30 E C -1.034 175.584 176.600 0.029 0.000 0.928 30 E CA 0.858 57.231 56.400 -0.045 0.000 0.982 30 E CB -1.031 28.580 29.700 -0.149 0.000 1.500 30 E HN 0.438 nan 8.360 nan 0.000 0.441 31 K N 0.536 121.023 120.400 0.145 0.000 2.382 31 K HA 0.311 4.634 4.320 0.004 0.000 0.275 31 K C 0.196 176.941 176.600 0.242 0.000 1.009 31 K CA 0.436 56.913 56.287 0.318 0.000 0.970 31 K CB 0.550 33.405 32.500 0.591 0.000 0.934 31 K HN 0.197 nan 8.250 nan 0.000 0.479 32 I N 3.257 123.874 120.570 0.079 0.000 2.433 32 I HA 0.105 4.278 4.170 0.004 0.000 0.292 32 I C -0.204 175.688 176.117 -0.374 0.000 1.001 32 I CA -0.916 60.323 61.300 -0.100 0.000 1.119 32 I CB 1.575 39.547 38.000 -0.047 0.000 1.289 32 I HN 0.587 nan 8.210 nan 0.000 0.438 33 N N 8.453 126.851 118.700 -0.503 0.000 2.699 33 N HA 0.273 5.015 4.740 0.004 0.000 0.232 33 N C -0.535 174.811 175.510 -0.274 0.000 1.027 33 N CA -0.378 52.260 53.050 -0.686 0.000 0.920 33 N CB 1.381 39.557 38.487 -0.518 0.000 1.148 33 N HN 0.609 nan 8.380 nan 0.000 0.509 34 L N 0.812 121.920 121.223 -0.190 0.000 3.218 34 L HA 0.170 4.513 4.340 0.004 0.000 0.279 34 L C 1.005 177.858 176.870 -0.028 0.000 1.287 34 L CA -0.119 54.658 54.840 -0.104 0.000 1.024 34 L CB 0.148 42.128 42.059 -0.131 0.000 1.409 34 L HN 0.498 nan 8.230 nan 0.000 0.580 35 S N -1.315 114.379 115.700 -0.010 0.000 2.818 35 S HA 0.202 4.674 4.470 0.004 0.000 0.251 35 S C 0.849 175.491 174.600 0.070 0.000 1.083 35 S CA -0.396 57.819 58.200 0.025 0.000 0.871 35 S CB 0.258 63.473 63.200 0.025 0.000 0.831 35 S HN 0.135 nan 8.310 nan 0.000 0.470 36 I N 3.144 123.758 120.570 0.072 0.000 2.906 36 I HA 0.158 4.330 4.170 0.004 0.000 0.302 36 I C 1.692 177.909 176.117 0.166 0.000 1.220 36 I CA 0.814 62.172 61.300 0.097 0.000 1.441 36 I CB -1.055 36.987 38.000 0.071 0.000 1.336 36 I HN 0.327 nan 8.210 nan 0.000 0.565 37 G N 5.824 114.734 108.800 0.183 0.000 2.498 37 G HA2 0.027 3.990 3.960 0.004 0.000 0.219 37 G HA3 0.027 3.990 3.960 0.004 0.000 0.219 37 G C 0.796 175.803 174.900 0.179 0.000 1.119 37 G CA 0.653 45.923 45.100 0.283 0.000 0.766 37 G HN 0.761 nan 8.290 nan 0.000 0.552 38 V N -1.614 118.322 119.914 0.036 0.000 3.133 38 V HA 0.541 4.664 4.120 0.004 0.000 0.305 38 V C 0.488 176.548 176.094 -0.058 0.000 1.084 38 V CA -1.465 60.756 62.300 -0.131 0.000 1.089 38 V CB 1.033 32.591 31.823 -0.442 0.000 1.073 38 V HN 0.242 nan 8.190 nan 0.000 0.477 39 C N 4.786 124.089 119.300 0.005 0.000 2.303 39 C HA 0.732 5.194 4.460 0.004 0.000 0.326 39 C C 0.426 175.428 174.990 0.021 0.000 1.285 39 C CA -0.557 58.466 59.018 0.009 0.000 1.675 39 C CB -0.847 26.935 27.740 0.071 0.000 2.289 39 C HN 1.104 nan 8.230 nan 0.000 0.512 40 C N 5.848 125.137 119.300 -0.018 0.000 2.405 40 C HA 0.382 4.844 4.460 0.004 0.000 0.365 40 C C 0.989 175.981 174.990 0.002 0.000 1.233 40 C CA -0.019 58.999 59.018 0.001 0.000 2.230 40 C CB -0.048 27.685 27.740 -0.013 0.000 2.443 40 C HN 1.057 nan 8.230 nan 0.000 0.556 41 N N 0.808 119.532 118.700 0.039 0.000 2.290 41 N HA 0.015 4.758 4.740 0.004 0.000 0.269 41 N C 0.654 176.170 175.510 0.010 0.000 1.295 41 N CA -0.542 52.532 53.050 0.041 0.000 0.932 41 N CB 0.433 38.969 38.487 0.081 0.000 1.128 41 N HN 0.622 nan 8.380 nan 0.000 0.532 42 D N 0.070 120.478 120.400 0.013 0.000 2.144 42 D HA -0.120 4.522 4.640 0.004 0.000 0.199 42 D C 0.176 176.482 176.300 0.010 0.000 0.984 42 D CA 1.305 55.309 54.000 0.006 0.000 0.834 42 D CB -0.227 40.579 40.800 0.011 0.000 0.955 42 D HN 0.461 nan 8.370 nan 0.000 0.465 43 D N -0.348 120.063 120.400 0.018 0.000 2.319 43 D HA 0.154 4.796 4.640 0.004 0.000 0.230 43 D C 1.391 177.704 176.300 0.022 0.000 1.094 43 D CA 0.283 54.294 54.000 0.019 0.000 0.856 43 D CB 0.135 40.947 40.800 0.021 0.000 0.915 43 D HN 0.204 nan 8.370 nan 0.000 0.517 44 G N 2.080 110.892 108.800 0.019 0.000 2.187 44 G HA2 -0.271 3.691 3.960 0.004 0.000 0.261 44 G HA3 -0.271 3.691 3.960 0.004 0.000 0.261 44 G C -0.209 174.715 174.900 0.040 0.000 1.000 44 G CA 0.639 45.754 45.100 0.025 0.000 0.718 44 G HN 0.455 nan 8.290 nan 0.000 0.519 45 D N -0.945 119.477 120.400 0.036 0.000 2.350 45 D HA 0.612 5.255 4.640 0.004 0.000 0.238 45 D C 0.430 176.752 176.300 0.038 0.000 0.989 45 D CA -1.482 52.539 54.000 0.035 0.000 0.921 45 D CB 1.015 41.832 40.800 0.029 0.000 1.297 45 D HN 0.303 nan 8.370 nan 0.000 0.490 46 L N 1.091 122.328 121.223 0.022 0.000 2.573 46 L HA 0.045 4.387 4.340 0.004 0.000 0.290 46 L C 0.470 177.395 176.870 0.092 0.000 1.247 46 L CA 0.475 55.327 54.840 0.020 0.000 0.876 46 L CB 0.086 42.126 42.059 -0.032 0.000 1.123 46 L HN 0.513 nan 8.230 nan 0.000 0.505 47 H N 5.011 124.104 119.070 0.039 0.000 2.551 47 H HA 0.501 5.059 4.556 0.004 0.000 0.358 47 H C -0.943 174.441 175.328 0.093 0.000 1.151 47 H CA -0.557 55.518 56.048 0.045 0.000 1.374 47 H CB 1.266 31.051 29.762 0.038 0.000 1.473 47 H HN 0.692 nan 8.280 nan 0.000 0.574 48 I N 3.632 123.711 120.570 -0.817 0.000 2.753 48 I HA 0.123 4.296 4.170 0.004 0.000 0.291 48 I C -1.225 174.509 176.117 -0.639 0.000 1.425 48 I CA -0.410 60.540 61.300 -0.583 0.000 1.039 48 I CB 1.140 39.073 38.000 -0.112 0.000 1.349 48 I HN 0.419 nan 8.210 nan 0.000 0.430 49 F N 4.545 124.339 119.950 -0.260 0.000 2.472 49 F HA 0.157 4.686 4.527 0.004 0.000 0.312 49 F C 1.169 176.972 175.800 0.005 0.000 1.256 49 F CA 0.309 58.301 58.000 -0.013 0.000 1.275 49 F CB 0.320 39.409 39.000 0.149 0.000 1.228 49 F HN 0.516 nan 8.300 nan 0.000 0.567 50 D N -0.913 119.653 120.400 0.277 0.000 2.323 50 D HA -0.030 4.613 4.640 0.004 0.000 0.218 50 D C 2.155 178.540 176.300 0.143 0.000 0.973 50 D CA 0.802 54.898 54.000 0.160 0.000 0.890 50 D CB -0.038 40.840 40.800 0.131 0.000 1.011 50 D HN 0.341 nan 8.370 nan 0.000 0.499 51 S N -0.106 115.703 115.700 0.182 0.000 2.380 51 S HA -0.165 4.307 4.470 0.004 0.000 0.229 51 S C 2.140 176.747 174.600 0.011 0.000 1.043 51 S CA 0.809 59.063 58.200 0.090 0.000 1.038 51 S CB -0.344 62.916 63.200 0.099 0.000 0.872 51 S HN 0.086 nan 8.310 nan 0.000 0.456 52 V N 1.962 121.894 119.914 0.030 0.000 2.358 52 V HA -0.092 4.031 4.120 0.004 0.000 0.246 52 V C 2.134 178.236 176.094 0.014 0.000 1.047 52 V CA 1.326 63.611 62.300 -0.024 0.000 1.035 52 V CB -0.641 31.194 31.823 0.021 0.000 0.658 52 V HN 0.446 nan 8.190 nan 0.000 0.452 53 L N 0.063 121.318 121.223 0.054 0.000 2.127 53 L HA -0.214 4.129 4.340 0.004 0.000 0.211 53 L C 2.123 179.014 176.870 0.035 0.000 1.089 53 L CA 1.954 56.822 54.840 0.046 0.000 0.757 53 L CB -0.843 41.246 42.059 0.051 0.000 0.899 53 L HN 0.507 nan 8.230 nan 0.000 0.434 54 N N -0.124 118.594 118.700 0.030 0.000 2.207 54 N HA -0.058 4.684 4.740 0.004 0.000 0.182 54 N C 2.047 177.560 175.510 0.004 0.000 1.020 54 N CA 0.813 53.876 53.050 0.021 0.000 0.858 54 N CB -0.089 38.413 38.487 0.025 0.000 0.991 54 N HN 0.245 nan 8.380 nan 0.000 0.427 55 A N 1.570 124.379 122.820 -0.019 0.000 1.917 55 A HA -0.247 4.076 4.320 0.004 0.000 0.219 55 A C 1.830 179.405 177.584 -0.015 0.000 1.182 55 A CA 1.691 53.704 52.037 -0.040 0.000 0.633 55 A CB -0.559 18.380 19.000 -0.102 0.000 0.819 55 A HN 0.160 nan 8.150 nan 0.000 0.448 56 D N -0.436 119.965 120.400 0.002 0.000 2.103 56 D HA -0.159 4.484 4.640 0.004 0.000 0.190 56 D C 2.003 178.339 176.300 0.060 0.000 0.997 56 D CA 1.577 55.605 54.000 0.046 0.000 0.833 56 D CB -0.231 40.610 40.800 0.069 0.000 0.961 56 D HN 0.481 nan 8.370 nan 0.000 0.447 57 K N -0.036 120.390 120.400 0.044 0.000 2.001 57 K HA -0.151 4.172 4.320 0.004 0.000 0.214 57 K C 2.152 178.773 176.600 0.035 0.000 1.050 57 K CA 0.572 56.882 56.287 0.039 0.000 0.934 57 K CB -0.303 32.213 32.500 0.027 0.000 0.718 57 K HN 0.101 nan 8.250 nan 0.000 0.443 58 L N 0.995 122.231 121.223 0.021 0.000 2.103 58 L HA -0.241 4.101 4.340 0.004 0.000 0.215 58 L C 2.332 179.220 176.870 0.031 0.000 1.080 58 L CA 1.620 56.465 54.840 0.009 0.000 0.764 58 L CB -1.008 41.050 42.059 -0.001 0.000 0.890 58 L HN 0.079 nan 8.230 nan 0.000 0.435 59 V N -0.498 119.468 119.914 0.087 0.000 2.453 59 V HA -0.176 3.947 4.120 0.004 0.000 0.247 59 V C 2.348 178.584 176.094 0.236 0.000 1.048 59 V CA 1.773 64.200 62.300 0.213 0.000 1.049 59 V CB -0.555 31.356 31.823 0.147 0.000 0.672 59 V HN 0.654 nan 8.190 nan 0.000 0.457 60 T N -3.207 111.430 114.554 0.139 0.000 3.219 60 T HA 0.038 4.391 4.350 0.004 0.000 0.249 60 T C 1.239 175.979 174.700 0.066 0.000 1.099 60 T CA 0.728 62.899 62.100 0.118 0.000 0.988 60 T CB 0.086 69.009 68.868 0.091 0.000 0.999 60 T HN 0.349 nan 8.240 nan 0.000 0.550 61 E N 0.995 121.214 120.200 0.032 0.000 2.372 61 E HA 0.267 4.620 4.350 0.004 0.000 0.201 61 E C 1.288 177.839 176.600 -0.083 0.000 0.938 61 E CA 0.254 56.643 56.400 -0.019 0.000 0.944 61 E CB 0.249 29.932 29.700 -0.028 0.000 0.937 61 E HN 0.471 nan 8.360 nan 0.000 0.495 62 N N -1.121 117.469 118.700 -0.182 0.000 2.205 62 N HA 0.109 4.852 4.740 0.004 0.000 0.201 62 N C -1.103 174.079 175.510 -0.546 0.000 1.128 62 N CA 0.167 52.955 53.050 -0.438 0.000 0.867 62 N CB 0.662 38.737 38.487 -0.686 0.000 0.996 62 N HN 0.003 nan 8.380 nan 0.000 0.503 63 Y N -0.001 120.301 120.300 0.004 0.000 2.433 63 Y HA 0.348 4.901 4.550 0.004 0.000 0.337 63 Y C 0.811 176.715 175.900 0.008 0.000 1.026 63 Y CA -1.144 56.960 58.100 0.006 0.000 1.037 63 Y CB 1.753 40.218 38.460 0.010 0.000 1.245 63 Y HN -0.177 nan 8.280 nan 0.000 0.443 64 K N 0.151 120.647 120.400 0.160 0.000 2.462 64 K HA 0.269 4.592 4.320 0.004 0.000 0.201 64 K C -0.156 176.482 176.600 0.064 0.000 1.268 64 K CA 0.183 56.522 56.287 0.087 0.000 0.933 64 K CB 0.856 33.385 32.500 0.049 0.000 1.162 64 K HN 0.604 nan 8.250 nan 0.000 0.527 65 E N 1.740 121.981 120.200 0.067 0.000 2.349 65 E HA 0.200 4.552 4.350 0.004 0.000 0.265 65 E C -0.843 175.764 176.600 0.012 0.000 1.064 65 E CA -0.110 56.308 56.400 0.030 0.000 0.886 65 E CB 1.024 30.742 29.700 0.030 0.000 1.036 65 E HN 0.050 nan 8.360 nan 0.000 0.413 66 K N 3.320 123.704 120.400 -0.027 0.000 2.679 66 K HA 0.304 4.626 4.320 0.004 0.000 0.188 66 K C -2.451 174.091 176.600 -0.097 0.000 1.055 66 K CA -1.342 54.913 56.287 -0.055 0.000 1.006 66 K CB 1.114 33.584 32.500 -0.050 0.000 1.317 66 K HN 0.272 nan 8.250 nan 0.000 0.584 67 P HA 0.132 nan 4.420 nan 0.000 0.277 67 P C -0.736 176.543 177.300 -0.034 0.000 1.240 67 P CA -0.543 62.508 63.100 -0.082 0.000 0.798 67 P CB 0.403 32.094 31.700 -0.015 0.000 0.979 68 Y N 0.443 120.740 120.300 -0.005 0.000 2.712 68 Y HA 0.003 4.556 4.550 0.004 0.000 0.333 68 Y C 0.910 176.803 175.900 -0.011 0.000 1.225 68 Y CA 0.277 58.374 58.100 -0.006 0.000 1.499 68 Y CB -0.292 38.166 38.460 -0.004 0.000 1.288 68 Y HN 0.157 nan 8.280 nan 0.000 0.575 69 L N 5.951 127.270 121.223 0.160 0.000 2.283 69 L HA 0.084 4.426 4.340 0.004 0.000 0.287 69 L C 1.151 178.049 176.870 0.046 0.000 1.073 69 L CA -0.259 54.621 54.840 0.068 0.000 0.822 69 L CB 0.366 42.434 42.059 0.015 0.000 1.186 69 L HN 0.732 nan 8.230 nan 0.000 0.436 70 L N 3.159 124.416 121.223 0.057 0.000 1.997 70 L HA -0.185 4.158 4.340 0.004 0.000 0.216 70 L C 1.654 178.541 176.870 0.029 0.000 1.074 70 L CA 1.705 56.575 54.840 0.050 0.000 0.763 70 L CB -0.799 41.303 42.059 0.072 0.000 0.890 70 L HN 0.939 nan 8.230 nan 0.000 0.434 71 G N -2.098 106.747 108.800 0.076 0.000 4.020 71 G HA2 -0.225 3.737 3.960 0.004 0.000 0.195 71 G HA3 -0.225 3.737 3.960 0.004 0.000 0.195 71 G C 0.343 175.322 174.900 0.132 0.000 1.819 71 G CA -0.017 45.166 45.100 0.138 0.000 1.109 71 G HN 0.347 nan 8.290 nan 0.000 0.385 72 N N 1.126 119.822 118.700 -0.007 0.000 2.708 72 N HA 0.052 4.795 4.740 0.004 0.000 0.249 72 N C 0.495 175.969 175.510 -0.060 0.000 1.097 72 N CA 1.438 54.450 53.050 -0.062 0.000 0.710 72 N CB -0.780 37.613 38.487 -0.156 0.000 1.032 72 N HN 2.058 nan 8.380 nan 0.000 0.551 73 G N -2.798 105.953 108.800 -0.081 0.000 2.351 73 G HA2 0.166 4.128 3.960 0.004 0.000 0.353 73 G HA3 0.166 4.128 3.960 0.004 0.000 0.353 73 G C -0.455 174.425 174.900 -0.032 0.000 1.358 73 G CA -0.406 44.589 45.100 -0.175 0.000 0.995 73 G HN 0.109 nan 8.290 nan 0.000 0.611 74 T N -0.372 114.190 114.554 0.013 0.000 2.893 74 T HA 0.596 4.949 4.350 0.004 0.000 0.281 74 T C 1.388 176.155 174.700 0.111 0.000 1.027 74 T CA 0.286 62.433 62.100 0.078 0.000 0.953 74 T CB 1.337 70.270 68.868 0.107 0.000 1.434 74 T HN 0.753 nan 8.240 nan 0.000 0.597 75 E N 0.871 121.123 120.200 0.087 0.000 2.166 75 E HA -0.049 4.303 4.350 0.004 0.000 0.192 75 E C 0.994 177.646 176.600 0.087 0.000 0.967 75 E CA 0.722 57.163 56.400 0.067 0.000 0.840 75 E CB -0.407 29.313 29.700 0.033 0.000 0.795 75 E HN 0.499 nan 8.360 nan 0.000 0.470 76 D N 0.899 121.356 120.400 0.095 0.000 2.097 76 D HA -0.101 4.542 4.640 0.004 0.000 0.197 76 D C 1.834 178.194 176.300 0.099 0.000 0.984 76 D CA 0.710 54.758 54.000 0.080 0.000 0.826 76 D CB -0.512 40.329 40.800 0.069 0.000 0.973 76 D HN 0.105 nan 8.370 nan 0.000 0.460 77 F N 2.200 122.158 119.950 0.012 0.000 2.065 77 F HA -0.283 4.247 4.527 0.004 0.000 0.298 77 F C 2.595 178.439 175.800 0.073 0.000 1.112 77 F CA 2.204 60.216 58.000 0.021 0.000 1.212 77 F CB -0.175 38.833 39.000 0.014 0.000 0.975 77 F HN -0.050 nan 8.300 nan 0.000 0.476 78 S N -1.557 114.354 115.700 0.352 0.000 2.515 78 S HA -0.110 4.363 4.470 0.004 0.000 0.231 78 S C 1.684 176.385 174.600 0.167 0.000 0.987 78 S CA 1.139 59.512 58.200 0.287 0.000 0.936 78 S CB -0.990 62.349 63.200 0.232 0.000 0.766 78 S HN 0.616 nan 8.310 nan 0.000 0.528 79 T N -0.313 114.300 114.554 0.098 0.000 3.045 79 T HA 0.303 4.655 4.350 0.004 0.000 0.239 79 T C 1.793 176.515 174.700 0.035 0.000 1.008 79 T CA 0.203 62.338 62.100 0.058 0.000 1.143 79 T CB -0.792 68.097 68.868 0.035 0.000 0.894 79 T HN 0.277 nan 8.240 nan 0.000 0.451 80 L N 1.306 122.528 121.223 -0.002 0.000 2.013 80 L HA -0.131 4.212 4.340 0.004 0.000 0.212 80 L C 3.144 179.985 176.870 -0.047 0.000 1.073 80 L CA 1.872 56.686 54.840 -0.043 0.000 0.753 80 L CB -1.076 40.923 42.059 -0.100 0.000 0.890 80 L HN 0.339 nan 8.230 nan 0.000 0.432 81 T N -0.614 113.885 114.554 -0.091 0.000 2.674 81 T HA -0.252 4.101 4.350 0.004 0.000 0.265 81 T C 1.757 176.528 174.700 0.119 0.000 1.039 81 T CA 1.809 63.901 62.100 -0.013 0.000 1.150 81 T CB -0.222 68.580 68.868 -0.109 0.000 0.864 81 T HN 0.546 nan 8.240 nan 0.000 0.427 82 Q N 0.927 120.806 119.800 0.132 0.000 2.369 82 Q HA -0.032 4.311 4.340 0.004 0.000 0.206 82 Q C 1.927 178.012 176.000 0.142 0.000 0.963 82 Q CA 1.325 57.170 55.803 0.070 0.000 0.894 82 Q CB -0.528 28.263 28.738 0.089 0.000 0.965 82 Q HN 0.514 nan 8.270 nan 0.000 0.475 83 N N 1.282 120.041 118.700 0.099 0.000 2.061 83 N HA -0.179 4.564 4.740 0.004 0.000 0.193 83 N C 1.689 177.250 175.510 0.085 0.000 1.030 83 N CA 1.614 54.720 53.050 0.092 0.000 0.856 83 N CB -0.145 38.378 38.487 0.059 0.000 1.023 83 N HN 0.270 nan 8.380 nan 0.000 0.424 84 L N 0.668 121.938 121.223 0.078 0.000 2.079 84 L HA -0.156 4.187 4.340 0.004 0.000 0.210 84 L C 2.192 179.061 176.870 -0.001 0.000 1.081 84 L CA 0.806 55.690 54.840 0.073 0.000 0.752 84 L CB -0.753 41.394 42.059 0.147 0.000 0.896 84 L HN 0.459 nan 8.230 nan 0.000 0.433 85 I N -3.931 116.595 120.570 -0.073 0.000 2.731 85 I HA -0.077 4.095 4.170 0.004 0.000 0.260 85 I C 1.854 177.763 176.117 -0.346 0.000 1.138 85 I CA 1.487 62.619 61.300 -0.279 0.000 1.461 85 I CB -0.916 36.795 38.000 -0.482 0.000 1.128 85 I HN 0.045 nan 8.210 nan 0.000 0.438 86 F N 2.244 122.166 119.950 -0.048 0.000 2.727 86 F HA 0.544 5.073 4.527 0.003 0.000 0.302 86 F C 1.757 177.553 175.800 -0.007 0.000 1.097 86 F CA 0.587 58.584 58.000 -0.005 0.000 1.330 86 F CB -0.066 38.957 39.000 0.037 0.000 1.084 86 F HN 0.375 nan 8.300 nan 0.000 0.578 87 G N 1.905 110.778 108.800 0.122 0.000 2.553 87 G HA2 -0.284 3.679 3.960 0.004 0.000 0.242 87 G HA3 -0.284 3.679 3.960 0.004 0.000 0.242 87 G C -0.628 174.321 174.900 0.081 0.000 1.277 87 G CA -0.175 44.971 45.100 0.077 0.000 0.910 87 G HN 0.724 nan 8.290 nan 0.000 0.576 88 N N -1.013 117.720 118.700 0.055 0.000 2.521 88 N HA 0.479 5.222 4.740 0.004 0.000 0.269 88 N C -1.064 174.463 175.510 0.029 0.000 1.079 88 N CA -0.712 52.364 53.050 0.043 0.000 0.980 88 N CB 1.250 39.758 38.487 0.036 0.000 1.667 88 N HN 0.736 nan 8.380 nan 0.000 0.498 89 N N 0.280 118.993 118.700 0.022 0.000 2.477 89 N HA 0.372 5.114 4.740 0.004 0.000 0.284 89 N C -1.118 174.403 175.510 0.020 0.000 1.182 89 N CA -0.629 52.435 53.050 0.022 0.000 0.949 89 N CB 1.807 40.301 38.487 0.013 0.000 1.204 89 N HN 0.532 nan 8.380 nan 0.000 0.526 90 S N -0.023 115.686 115.700 0.016 0.000 2.537 90 S HA 0.225 4.698 4.470 0.004 0.000 0.301 90 S C 0.913 175.493 174.600 -0.034 0.000 1.092 90 S CA -0.657 57.541 58.200 -0.003 0.000 1.048 90 S CB 1.140 64.352 63.200 0.021 0.000 1.053 90 S HN 0.381 nan 8.310 nan 0.000 0.501 91 K N 2.493 122.839 120.400 -0.090 0.000 2.147 91 K HA -0.081 4.242 4.320 0.004 0.000 0.205 91 K C 1.252 177.863 176.600 0.019 0.000 1.049 91 K CA 1.584 57.825 56.287 -0.077 0.000 0.936 91 K CB -0.260 32.145 32.500 -0.158 0.000 0.722 91 K HN 0.764 nan 8.250 nan 0.000 0.446 92 Y N 0.257 120.489 120.300 -0.114 0.000 2.269 92 Y HA -0.013 4.539 4.550 0.003 0.000 0.294 92 Y C 2.364 178.122 175.900 -0.237 0.000 1.120 92 Y CA -0.009 57.959 58.100 -0.220 0.000 1.159 92 Y CB 0.006 38.214 38.460 -0.419 0.000 1.024 92 Y HN -0.112 nan 8.280 nan 0.000 0.532 93 I N 0.562 121.096 120.570 -0.061 0.000 2.090 93 I HA -0.288 3.885 4.170 0.004 0.000 0.236 93 I C 2.544 178.636 176.117 -0.042 0.000 1.064 93 I CA 1.719 62.968 61.300 -0.084 0.000 1.324 93 I CB -0.475 37.494 38.000 -0.053 0.000 1.044 93 I HN 0.265 nan 8.210 nan 0.000 0.399 94 E N 0.759 120.946 120.200 -0.020 0.000 2.478 94 E HA -0.202 4.151 4.350 0.004 0.000 0.198 94 E C 0.538 177.130 176.600 -0.014 0.000 1.046 94 E CA 1.116 57.508 56.400 -0.014 0.000 0.870 94 E CB -0.417 29.279 29.700 -0.007 0.000 0.818 94 E HN 0.443 nan 8.360 nan 0.000 0.527 95 D N 1.074 121.469 120.400 -0.009 0.000 2.325 95 D HA 0.080 4.723 4.640 0.004 0.000 0.225 95 D C -0.262 176.021 176.300 -0.028 0.000 1.096 95 D CA 0.045 54.041 54.000 -0.007 0.000 0.844 95 D CB -0.107 40.705 40.800 0.019 0.000 0.925 95 D HN -0.003 nan 8.370 nan 0.000 0.513 96 K N 0.027 120.401 120.400 -0.044 0.000 3.156 96 K HA -0.230 4.093 4.320 0.004 0.000 0.266 96 K C 0.739 177.286 176.600 -0.088 0.000 0.966 96 K CA 0.435 56.683 56.287 -0.066 0.000 0.719 96 K CB -0.884 31.581 32.500 -0.060 0.000 1.333 96 K HN 0.185 nan 8.250 nan 0.000 0.468 97 K N -0.404 119.925 120.400 -0.119 0.000 2.354 97 K HA 0.181 4.503 4.320 0.004 0.000 0.194 97 K C 0.440 176.884 176.600 -0.260 0.000 1.038 97 K CA 0.294 56.470 56.287 -0.185 0.000 1.052 97 K CB 0.486 32.859 32.500 -0.212 0.000 0.861 97 K HN 0.240 nan 8.250 nan 0.000 0.535 98 I N 1.172 121.602 120.570 -0.233 0.000 2.336 98 I HA 0.083 4.255 4.170 0.004 0.000 0.292 98 I C -0.038 176.039 176.117 -0.067 0.000 0.991 98 I CA -0.852 60.332 61.300 -0.193 0.000 1.227 98 I CB 1.385 39.247 38.000 -0.229 0.000 1.366 98 I HN -0.039 nan 8.210 nan 0.000 0.466 99 C N 6.257 125.541 119.300 -0.026 0.000 2.246 99 C HA 0.677 5.139 4.460 0.004 0.000 0.329 99 C C 0.511 175.556 174.990 0.091 0.000 1.221 99 C CA -0.095 58.940 59.018 0.028 0.000 1.697 99 C CB -0.502 27.254 27.740 0.027 0.000 2.312 99 C HN 0.890 nan 8.230 nan 0.000 0.509 100 T N 5.503 120.139 114.554 0.136 0.000 2.908 100 T HA 0.778 5.130 4.350 0.004 0.000 0.290 100 T C -0.888 173.889 174.700 0.128 0.000 1.034 100 T CA -0.510 61.668 62.100 0.130 0.000 1.010 100 T CB 1.117 70.161 68.868 0.294 0.000 1.068 100 T HN 0.728 nan 8.240 nan 0.000 0.481 101 I N 1.980 122.575 120.570 0.042 0.000 2.827 101 I HA 0.363 4.536 4.170 0.004 0.000 0.298 101 I C -0.573 175.530 176.117 -0.023 0.000 1.235 101 I CA -0.865 60.450 61.300 0.026 0.000 1.021 101 I CB 2.605 40.582 38.000 -0.039 0.000 1.259 101 I HN 0.708 nan 8.210 nan 0.000 0.427 102 Q N 4.612 124.323 119.800 -0.148 0.000 2.288 102 Q HA 0.427 4.770 4.340 0.004 0.000 0.258 102 Q C -1.365 174.567 176.000 -0.114 0.000 0.957 102 Q CA -0.290 55.338 55.803 -0.292 0.000 0.919 102 Q CB 1.112 29.367 28.738 -0.805 0.000 1.185 102 Q HN 0.733 nan 8.270 nan 0.000 0.408 103 C N 3.067 122.346 119.300 -0.035 0.000 2.967 103 C HA 0.531 4.994 4.460 0.004 0.000 0.372 103 C C 0.172 175.150 174.990 -0.020 0.000 1.455 103 C CA -0.831 58.174 59.018 -0.023 0.000 1.638 103 C CB 0.785 28.486 27.740 -0.064 0.000 2.096 103 C HN 0.854 nan 8.230 nan 0.000 0.466 104 I N 2.676 123.211 120.570 -0.058 0.000 2.206 104 I HA 0.451 4.624 4.170 0.004 0.000 0.292 104 I C 0.979 177.101 176.117 0.007 0.000 1.156 104 I CA 1.118 62.384 61.300 -0.057 0.000 1.356 104 I CB -0.948 36.956 38.000 -0.161 0.000 1.494 104 I HN 1.016 nan 8.210 nan 0.000 0.601 105 G N 3.267 112.090 108.800 0.038 0.000 2.796 105 G HA2 -0.199 3.763 3.960 0.004 0.000 0.226 105 G HA3 -0.199 3.763 3.960 0.004 0.000 0.226 105 G C 0.790 175.694 174.900 0.006 0.000 1.381 105 G CA -0.346 44.778 45.100 0.040 0.000 0.867 105 G HN 0.640 nan 8.290 nan 0.000 0.552 106 G N -1.377 107.407 108.800 -0.028 0.000 2.418 106 G HA2 0.013 3.975 3.960 0.004 0.000 0.217 106 G HA3 0.013 3.975 3.960 0.004 0.000 0.217 106 G C 1.943 176.856 174.900 0.022 0.000 1.158 106 G CA 2.458 47.530 45.100 -0.047 0.000 0.771 106 G HN 1.400 nan 8.290 nan 0.000 0.545 107 T N 1.144 115.741 114.554 0.072 0.000 2.665 107 T HA -0.130 4.223 4.350 0.004 0.000 0.268 107 T C 2.473 177.279 174.700 0.176 0.000 1.035 107 T CA 1.632 63.818 62.100 0.144 0.000 1.151 107 T CB -0.719 68.232 68.868 0.140 0.000 0.862 107 T HN 0.375 nan 8.240 nan 0.000 0.438 108 G N 0.683 109.557 108.800 0.123 0.000 2.448 108 G HA2 0.013 3.976 3.960 0.004 0.000 0.219 108 G HA3 0.013 3.976 3.960 0.004 0.000 0.219 108 G C 1.700 176.487 174.900 -0.188 0.000 1.127 108 G CA 0.890 46.038 45.100 0.080 0.000 0.766 108 G HN 0.618 nan 8.290 nan 0.000 0.552 109 A N 0.355 123.110 122.820 -0.108 0.000 1.935 109 A HA 0.281 4.604 4.320 0.004 0.000 0.214 109 A C 2.312 179.809 177.584 -0.144 0.000 1.178 109 A CA 0.644 52.587 52.037 -0.157 0.000 0.640 109 A CB -0.172 18.769 19.000 -0.097 0.000 0.825 109 A HN 0.310 nan 8.150 nan 0.000 0.447 110 I N -0.438 120.105 120.570 -0.044 0.000 2.099 110 I HA -0.306 3.866 4.170 0.004 0.000 0.239 110 I C 2.498 178.620 176.117 0.008 0.000 1.066 110 I CA 2.177 63.473 61.300 -0.005 0.000 1.324 110 I CB -0.566 37.480 38.000 0.076 0.000 1.037 110 I HN 0.599 nan 8.210 nan 0.000 0.401 111 F N 0.941 120.881 119.950 -0.017 0.000 2.126 111 F HA -0.188 4.342 4.527 0.005 0.000 0.299 111 F C 2.254 178.030 175.800 -0.039 0.000 1.096 111 F CA 1.382 59.360 58.000 -0.038 0.000 1.255 111 F CB -0.999 37.952 39.000 -0.082 0.000 0.997 111 F HN -0.200 nan 8.300 nan 0.000 0.479 112 V N 1.186 120.514 119.914 -0.977 0.000 2.407 112 V HA -0.278 3.845 4.120 0.004 0.000 0.248 112 V C 2.461 178.485 176.094 -0.116 0.000 1.055 112 V CA 1.793 63.725 62.300 -0.613 0.000 1.049 112 V CB -0.841 30.642 31.823 -0.567 0.000 0.662 112 V HN 0.536 nan 8.190 nan 0.000 0.455 113 L N -0.423 120.754 121.223 -0.078 0.000 2.083 113 L HA -0.107 4.236 4.340 0.004 0.000 0.209 113 L C 2.143 179.106 176.870 0.155 0.000 1.083 113 L CA 1.813 56.702 54.840 0.081 0.000 0.752 113 L CB -0.466 41.608 42.059 0.026 0.000 0.899 113 L HN 0.202 nan 8.230 nan 0.000 0.433 114 L N -0.879 120.413 121.223 0.115 0.000 2.056 114 L HA -0.128 4.215 4.340 0.004 0.000 0.207 114 L C 2.590 179.650 176.870 0.317 0.000 1.078 114 L CA 0.837 55.786 54.840 0.183 0.000 0.749 114 L CB -0.707 41.462 42.059 0.183 0.000 0.901 114 L HN 0.238 nan 8.230 nan 0.000 0.433 115 E N -0.167 120.203 120.200 0.285 0.000 2.160 115 E HA -0.249 4.103 4.350 0.004 0.000 0.195 115 E C 1.970 178.749 176.600 0.298 0.000 0.991 115 E CA 1.285 57.865 56.400 0.301 0.000 0.810 115 E CB -0.268 29.633 29.700 0.334 0.000 0.742 115 E HN 0.393 nan 8.360 nan 0.000 0.466 116 F N 0.929 120.951 119.950 0.119 0.000 2.325 116 F HA -0.019 4.510 4.527 0.003 0.000 0.299 116 F C 1.963 177.827 175.800 0.107 0.000 1.090 116 F CA 0.668 58.722 58.000 0.091 0.000 1.392 116 F CB -0.072 38.952 39.000 0.040 0.000 1.053 116 F HN -0.090 nan 8.300 nan 0.000 0.521 117 L N -0.301 120.943 121.223 0.035 0.000 2.131 117 L HA -0.126 4.216 4.340 0.004 0.000 0.206 117 L C 2.507 179.432 176.870 0.092 0.000 1.087 117 L CA 0.806 55.637 54.840 -0.015 0.000 0.767 117 L CB -0.712 41.385 42.059 0.063 0.000 0.917 117 L HN -0.079 nan 8.230 nan 0.000 0.441 118 K N 0.174 120.689 120.400 0.190 0.000 2.209 118 K HA -0.127 4.196 4.320 0.004 0.000 0.204 118 K C 2.036 178.620 176.600 -0.026 0.000 1.048 118 K CA 1.112 57.411 56.287 0.020 0.000 0.940 118 K CB -0.121 32.344 32.500 -0.059 0.000 0.729 118 K HN 0.267 nan 8.250 nan 0.000 0.451 119 M N 0.586 120.163 119.600 -0.039 0.000 2.346 119 M HA -0.134 4.348 4.480 0.004 0.000 0.263 119 M C 1.077 177.295 176.300 -0.136 0.000 1.064 119 M CA 1.148 56.402 55.300 -0.077 0.000 1.083 119 M CB -0.142 32.396 32.600 -0.103 0.000 1.399 119 M HN -0.003 nan 8.290 nan 0.000 0.435 120 L N -1.922 119.198 121.223 -0.172 0.000 2.664 120 L HA 0.247 4.589 4.340 0.004 0.000 0.253 120 L C 0.965 177.795 176.870 -0.066 0.000 1.293 120 L CA -0.540 54.213 54.840 -0.146 0.000 1.280 120 L CB 0.195 42.122 42.059 -0.220 0.000 1.993 120 L HN -0.022 nan 8.230 nan 0.000 0.577 121 N N 0.140 118.813 118.700 -0.045 0.000 3.324 121 N HA 0.239 4.982 4.740 0.004 0.000 0.302 121 N C -1.554 173.966 175.510 0.017 0.000 1.360 121 N CA -0.151 52.892 53.050 -0.012 0.000 1.190 121 N CB 0.408 38.890 38.487 -0.009 0.000 1.462 121 N HN 0.191 nan 8.380 nan 0.000 0.532 122 V N 1.894 121.839 119.914 0.052 0.000 2.304 122 V HA 0.164 4.287 4.120 0.004 0.000 0.278 122 V C 0.802 177.033 176.094 0.229 0.000 1.018 122 V CA -0.442 61.932 62.300 0.123 0.000 0.814 122 V CB 1.135 33.037 31.823 0.132 0.000 1.021 122 V HN 0.508 nan 8.190 nan 0.000 0.440 123 E N 2.755 123.042 120.200 0.145 0.000 2.431 123 E HA 0.100 4.452 4.350 0.004 0.000 0.200 123 E C 0.256 176.953 176.600 0.161 0.000 0.995 123 E CA 0.540 57.020 56.400 0.132 0.000 0.915 123 E CB 0.711 30.441 29.700 0.049 0.000 0.930 123 E HN 0.806 nan 8.360 nan 0.000 0.496 124 T N -0.834 113.766 114.554 0.076 0.000 2.952 124 T HA 0.596 4.948 4.350 0.004 0.000 0.305 124 T C -0.695 173.856 174.700 -0.248 0.000 1.064 124 T CA -0.791 61.248 62.100 -0.102 0.000 1.008 124 T CB 1.786 70.557 68.868 -0.162 0.000 1.078 124 T HN -0.050 nan 8.240 nan 0.000 0.459 125 L N 2.367 123.352 121.223 -0.397 0.000 2.385 125 L HA 0.567 4.910 4.340 0.004 0.000 0.273 125 L C -1.226 175.333 176.870 -0.519 0.000 0.990 125 L CA -1.041 53.541 54.840 -0.429 0.000 0.821 125 L CB 1.710 43.484 42.059 -0.473 0.000 1.279 125 L HN 0.678 nan 8.230 nan 0.000 0.412 126 Y N 2.301 122.493 120.300 -0.180 0.000 2.310 126 Y HA 0.614 5.167 4.550 0.005 0.000 0.326 126 Y C 0.072 175.856 175.900 -0.194 0.000 1.151 126 Y CA -0.498 57.505 58.100 -0.163 0.000 1.195 126 Y CB 1.794 40.182 38.460 -0.121 0.000 1.210 126 Y HN 0.224 nan 8.280 nan 0.000 0.483 127 V N 2.570 122.447 119.914 -0.062 0.000 2.789 127 V HA 0.453 4.575 4.120 0.004 0.000 0.311 127 V C -0.585 175.497 176.094 -0.020 0.000 1.073 127 V CA -0.805 61.424 62.300 -0.118 0.000 0.921 127 V CB 2.520 34.194 31.823 -0.249 0.000 1.009 127 V HN 0.893 nan 8.190 nan 0.000 0.426 128 T N 2.324 116.865 114.554 -0.022 0.000 2.897 128 T HA 0.309 4.662 4.350 0.004 0.000 0.294 128 T C -0.033 174.755 174.700 0.147 0.000 1.004 128 T CA -0.476 61.620 62.100 -0.006 0.000 1.106 128 T CB 0.712 69.311 68.868 -0.448 0.000 0.949 128 T HN 0.681 nan 8.240 nan 0.000 0.520 129 N N 3.780 122.651 118.700 0.285 0.000 2.455 129 N HA 0.291 5.034 4.740 0.004 0.000 0.280 129 N C -2.627 173.092 175.510 0.348 0.000 1.055 129 N CA -1.787 51.489 53.050 0.376 0.000 0.961 129 N CB 1.356 40.085 38.487 0.402 0.000 1.121 129 N HN 0.433 nan 8.380 nan 0.000 0.476 130 P HA 0.463 nan 4.420 nan 0.000 0.282 130 P C -2.961 174.495 177.300 0.259 0.000 1.259 130 P CA -1.495 61.772 63.100 0.279 0.000 0.826 130 P CB 1.138 32.978 31.700 0.234 0.000 1.064 131 P HA 0.267 nan 4.420 nan 0.000 0.295 131 P C -0.980 176.363 177.300 0.073 0.000 1.319 131 P CA -1.114 62.080 63.100 0.158 0.000 0.940 131 P CB 0.814 32.591 31.700 0.128 0.000 1.192 132 Y N 3.085 123.267 120.300 -0.198 0.000 2.804 132 Y HA -0.072 4.481 4.550 0.004 0.000 0.338 132 Y C 1.795 177.555 175.900 -0.234 0.000 1.252 132 Y CA -0.327 57.571 58.100 -0.337 0.000 1.576 132 Y CB -0.079 37.956 38.460 -0.708 0.000 1.223 132 Y HN 0.260 nan 8.280 nan 0.000 0.536 133 I N 2.618 122.925 120.570 -0.439 0.000 2.091 133 I HA -0.463 3.710 4.170 0.004 0.000 0.240 133 I C 1.999 177.806 176.117 -0.516 0.000 1.046 133 I CA 2.375 63.443 61.300 -0.386 0.000 1.306 133 I CB -0.782 37.057 38.000 -0.267 0.000 1.018 133 I HN 0.710 nan 8.210 nan 0.000 0.404 134 N N -0.312 117.822 118.700 -0.945 0.000 2.104 134 N HA -0.233 4.509 4.740 0.004 0.000 0.190 134 N C 1.952 177.305 175.510 -0.262 0.000 1.024 134 N CA 1.225 53.940 53.050 -0.558 0.000 0.853 134 N CB -0.109 38.090 38.487 -0.480 0.000 1.008 134 N HN 0.412 nan 8.380 nan 0.000 0.424 135 H N 0.166 119.018 119.070 -0.364 0.000 2.292 135 H HA -0.158 4.401 4.556 0.004 0.000 0.292 135 H C 2.219 177.465 175.328 -0.136 0.000 1.100 135 H CA 1.423 57.382 56.048 -0.147 0.000 1.238 135 H CB -0.880 28.829 29.762 -0.089 0.000 1.355 135 H HN 0.083 nan 8.280 nan 0.000 0.484 136 V N 1.091 120.997 119.914 -0.013 0.000 2.231 136 V HA -0.311 3.811 4.120 0.004 0.000 0.248 136 V C 2.400 178.488 176.094 -0.010 0.000 1.054 136 V CA 2.270 64.561 62.300 -0.015 0.000 1.015 136 V CB -0.704 31.127 31.823 0.013 0.000 0.638 136 V HN 0.430 nan 8.190 nan 0.000 0.444 137 N N -0.339 118.339 118.700 -0.037 0.000 2.084 137 N HA -0.175 4.567 4.740 0.004 0.000 0.190 137 N C 1.833 177.344 175.510 0.002 0.000 1.030 137 N CA 1.944 54.980 53.050 -0.023 0.000 0.849 137 N CB -0.219 38.238 38.487 -0.050 0.000 1.012 137 N HN 0.410 nan 8.380 nan 0.000 0.423 138 M N -0.654 118.951 119.600 0.009 0.000 2.117 138 M HA -0.108 4.374 4.480 0.004 0.000 0.262 138 M C 1.838 178.187 176.300 0.083 0.000 1.065 138 M CA 1.143 56.469 55.300 0.044 0.000 1.114 138 M CB -0.334 32.308 32.600 0.070 0.000 1.361 138 M HN 0.187 nan 8.290 nan 0.000 0.408 139 I N 0.317 120.922 120.570 0.057 0.000 2.163 139 I HA -0.252 3.920 4.170 0.004 0.000 0.240 139 I C 2.503 178.743 176.117 0.205 0.000 1.081 139 I CA 1.588 62.948 61.300 0.100 0.000 1.353 139 I CB -0.369 37.598 38.000 -0.056 0.000 1.054 139 I HN 0.262 nan 8.210 nan 0.000 0.407 140 E N 0.203 120.463 120.200 0.099 0.000 2.028 140 E HA -0.183 4.169 4.350 0.004 0.000 0.191 140 E C 2.148 178.787 176.600 0.065 0.000 0.988 140 E CA 1.701 58.151 56.400 0.083 0.000 0.799 140 E CB -0.230 29.499 29.700 0.049 0.000 0.755 140 E HN 0.515 nan 8.360 nan 0.000 0.447 141 S N 1.172 116.900 115.700 0.047 0.000 2.571 141 S HA -0.114 4.359 4.470 0.004 0.000 0.245 141 S C 1.299 175.911 174.600 0.021 0.000 0.976 141 S CA 0.545 58.760 58.200 0.024 0.000 0.954 141 S CB -0.505 62.701 63.200 0.010 0.000 0.756 141 S HN 0.243 nan 8.310 nan 0.000 0.535 142 R N -0.017 120.508 120.500 0.041 0.000 2.662 142 R HA 0.470 4.813 4.340 0.004 0.000 0.396 142 R C 0.871 177.060 176.300 -0.185 0.000 1.096 142 R CA -0.097 55.979 56.100 -0.040 0.000 1.081 142 R CB -0.705 29.592 30.300 -0.006 0.000 1.382 142 R HN 0.297 nan 8.270 nan 0.000 0.580 143 G N 1.484 110.227 108.800 -0.095 0.000 2.338 143 G HA2 -0.297 3.666 3.960 0.004 0.000 0.296 143 G HA3 -0.297 3.666 3.960 0.004 0.000 0.296 143 G C -0.491 174.291 174.900 -0.197 0.000 1.040 143 G CA 0.035 45.063 45.100 -0.121 0.000 1.004 143 G HN 0.344 nan 8.290 nan 0.000 0.509 144 F N -0.051 119.877 119.950 -0.038 0.000 2.403 144 F HA 0.491 5.021 4.527 0.004 0.000 0.326 144 F C 0.849 176.608 175.800 -0.069 0.000 1.081 144 F CA -1.184 56.781 58.000 -0.059 0.000 1.041 144 F CB 0.903 39.857 39.000 -0.077 0.000 1.234 144 F HN 0.004 nan 8.300 nan 0.000 0.503 145 N N 1.959 120.735 118.700 0.127 0.000 2.488 145 N HA 0.243 4.986 4.740 0.004 0.000 0.274 145 N C -1.117 174.361 175.510 -0.054 0.000 1.111 145 N CA -0.321 52.740 53.050 0.018 0.000 0.974 145 N CB 1.259 39.731 38.487 -0.025 0.000 1.089 145 N HN 0.381 nan 8.380 nan 0.000 0.465 146 L N 2.561 123.749 121.223 -0.058 0.000 2.287 146 L HA 0.399 4.741 4.340 0.004 0.000 0.287 146 L C -0.379 176.397 176.870 -0.157 0.000 1.022 146 L CA -0.181 54.562 54.840 -0.163 0.000 0.814 146 L CB 0.482 42.459 42.059 -0.137 0.000 1.217 146 L HN 0.349 nan 8.230 nan 0.000 0.420 147 K N 4.380 124.604 120.400 -0.293 0.000 2.328 147 K HA 0.501 4.824 4.320 0.004 0.000 0.246 147 K C -1.649 174.920 176.600 -0.053 0.000 0.955 147 K CA -0.585 55.656 56.287 -0.078 0.000 0.817 147 K CB 2.025 34.461 32.500 -0.106 0.000 1.208 147 K HN 0.392 nan 8.250 nan 0.000 0.432 148 Y N 1.317 121.714 120.300 0.162 0.000 2.352 148 Y HA 0.416 4.968 4.550 0.004 0.000 0.339 148 Y C 0.146 176.175 175.900 0.215 0.000 0.992 148 Y CA -0.932 57.271 58.100 0.173 0.000 1.100 148 Y CB 1.169 39.708 38.460 0.132 0.000 1.192 148 Y HN 0.236 nan 8.280 nan 0.000 0.458 149 I N 3.719 124.492 120.570 0.337 0.000 2.385 149 I HA 0.143 4.316 4.170 0.004 0.000 0.294 149 I C -0.103 176.217 176.117 0.338 0.000 0.988 149 I CA -0.783 60.696 61.300 0.299 0.000 1.265 149 I CB 0.773 38.941 38.000 0.281 0.000 1.388 149 I HN 0.658 nan 8.210 nan 0.000 0.480 150 N N 4.751 123.637 118.700 0.311 0.000 2.353 150 N HA -0.024 4.719 4.740 0.004 0.000 0.248 150 N C -0.168 175.577 175.510 0.391 0.000 1.240 150 N CA 0.920 54.150 53.050 0.300 0.000 0.862 150 N CB 1.270 39.893 38.487 0.227 0.000 1.086 150 N HN 0.533 nan 8.380 nan 0.000 0.453 151 F N 1.029 121.030 119.950 0.085 0.000 1.884 151 F HA 0.271 4.800 4.527 0.003 0.000 0.227 151 F C -0.569 175.165 175.800 -0.110 0.000 1.266 151 F CA -0.581 57.365 58.000 -0.089 0.000 1.259 151 F CB -0.234 38.668 39.000 -0.162 0.000 1.995 151 F HN 0.318 nan 8.300 nan 0.000 0.134 152 F N 3.699 123.580 119.950 -0.115 0.000 2.529 152 F HA 0.201 4.731 4.527 0.004 0.000 0.365 152 F C 0.241 175.941 175.800 -0.167 0.000 1.102 152 F CA -0.162 57.667 58.000 -0.285 0.000 1.271 152 F CB 0.105 38.975 39.000 -0.217 0.000 1.120 152 F HN 0.130 nan 8.300 nan 0.000 0.579 153 D N 5.419 125.295 120.400 -0.873 0.000 2.317 153 D HA 0.021 4.663 4.640 0.004 0.000 0.234 153 D C 0.228 176.099 176.300 -0.715 0.000 1.112 153 D CA -0.131 53.544 54.000 -0.543 0.000 0.840 153 D CB 0.688 41.254 40.800 -0.391 0.000 1.078 153 D HN 0.669 nan 8.370 nan 0.000 0.486 154 Y N 3.038 123.168 120.300 -0.284 0.000 2.395 154 Y HA -0.062 4.491 4.550 0.004 0.000 0.293 154 Y C 1.916 177.741 175.900 -0.126 0.000 1.123 154 Y CA 0.810 58.852 58.100 -0.096 0.000 1.227 154 Y CB 0.316 38.824 38.460 0.080 0.000 1.012 154 Y HN 0.434 nan 8.280 nan 0.000 0.552 155 N N -1.135 117.547 118.700 -0.029 0.000 2.439 155 N HA -0.022 4.720 4.740 0.004 0.000 0.176 155 N C 1.315 176.740 175.510 -0.142 0.000 1.029 155 N CA 0.356 53.372 53.050 -0.057 0.000 0.886 155 N CB -0.113 38.358 38.487 -0.027 0.000 1.057 155 N HN 0.078 nan 8.380 nan 0.000 0.437 156 L N 0.725 121.829 121.223 -0.198 0.000 2.156 156 L HA 0.207 4.550 4.340 0.004 0.000 0.208 156 L C -0.079 176.606 176.870 -0.308 0.000 1.095 156 L CA 0.716 55.422 54.840 -0.224 0.000 0.770 156 L CB -0.259 41.679 42.059 -0.202 0.000 0.914 156 L HN 0.167 nan 8.230 nan 0.000 0.439 157 I N -0.279 120.020 120.570 -0.452 0.000 6.296 157 I HA -0.286 3.886 4.170 0.004 0.000 0.126 157 I C -0.408 175.469 176.117 -0.401 0.000 1.823 157 I CA 0.261 61.264 61.300 -0.494 0.000 2.040 157 I CB -1.353 36.425 38.000 -0.370 0.000 3.466 157 I HN 0.293 nan 8.210 nan 0.000 0.170 158 D N 0.570 120.639 120.400 -0.552 0.000 2.639 158 D HA 0.523 5.166 4.640 0.004 0.000 0.271 158 D C -0.319 175.660 176.300 -0.535 0.000 1.254 158 D CA -0.555 53.243 54.000 -0.337 0.000 0.810 158 D CB 1.828 42.523 40.800 -0.176 0.000 1.351 158 D HN 0.062 nan 8.370 nan 0.000 0.427 159 I N 1.758 121.999 120.570 -0.549 0.000 2.752 159 I HA 0.020 4.192 4.170 0.004 0.000 0.287 159 I C 1.039 176.716 176.117 -0.734 0.000 1.188 159 I CA 0.086 60.804 61.300 -0.970 0.000 1.427 159 I CB 0.253 37.266 38.000 -1.644 0.000 1.365 159 I HN 0.149 nan 8.210 nan 0.000 0.585 160 N N 5.701 124.041 118.700 -0.600 0.000 2.767 160 N HA 0.089 4.831 4.740 0.004 0.000 0.238 160 N C 0.312 175.696 175.510 -0.210 0.000 1.083 160 N CA -0.075 52.806 53.050 -0.282 0.000 0.964 160 N CB 0.251 38.639 38.487 -0.166 0.000 1.252 160 N HN 0.436 nan 8.380 nan 0.000 0.512 161 Y N 0.877 121.061 120.300 -0.193 0.000 2.574 161 Y HA -0.092 4.461 4.550 0.004 0.000 0.294 161 Y C 1.260 177.139 175.900 -0.034 0.000 1.142 161 Y CA 0.548 58.538 58.100 -0.183 0.000 1.314 161 Y CB 0.355 38.402 38.460 -0.689 0.000 0.991 161 Y HN 0.415 nan 8.280 nan 0.000 0.555 162 D N -0.117 120.359 120.400 0.127 0.000 2.110 162 D HA -0.095 4.547 4.640 0.004 0.000 0.202 162 D C 1.950 178.303 176.300 0.087 0.000 0.975 162 D CA 1.134 55.197 54.000 0.105 0.000 0.839 162 D CB -0.437 40.411 40.800 0.080 0.000 0.996 162 D HN 0.231 nan 8.370 nan 0.000 0.464 163 L N -0.163 121.111 121.223 0.085 0.000 2.217 163 L HA -0.015 4.327 4.340 0.004 0.000 0.211 163 L C 2.079 179.048 176.870 0.166 0.000 1.107 163 L CA 0.286 55.187 54.840 0.100 0.000 0.783 163 L CB -0.256 41.855 42.059 0.088 0.000 0.919 163 L HN -0.004 nan 8.230 nan 0.000 0.442 164 F N 1.167 121.129 119.950 0.020 0.000 2.102 164 F HA -0.200 4.331 4.527 0.006 0.000 0.298 164 F C 1.997 177.859 175.800 0.103 0.000 1.105 164 F CA 1.595 59.639 58.000 0.074 0.000 1.239 164 F CB -0.398 38.610 39.000 0.013 0.000 0.991 164 F HN -0.109 nan 8.300 nan 0.000 0.474 165 L N -0.053 121.029 121.223 -0.235 0.000 2.217 165 L HA -0.146 4.197 4.340 0.004 0.000 0.211 165 L C 2.190 179.000 176.870 -0.099 0.000 1.107 165 L CA 0.788 55.459 54.840 -0.282 0.000 0.783 165 L CB -0.941 41.047 42.059 -0.119 0.000 0.919 165 L HN 0.139 nan 8.230 nan 0.000 0.442 166 N N 0.601 119.291 118.700 -0.017 0.000 2.018 166 N HA -0.211 4.531 4.740 0.004 0.000 0.196 166 N C 1.482 177.000 175.510 0.013 0.000 1.043 166 N CA 1.764 54.823 53.050 0.016 0.000 0.856 166 N CB -0.228 38.285 38.487 0.043 0.000 1.042 166 N HN 0.241 nan 8.380 nan 0.000 0.423 167 D N -0.004 120.411 120.400 0.026 0.000 2.117 167 D HA -0.111 4.532 4.640 0.004 0.000 0.197 167 D C 1.881 178.158 176.300 -0.039 0.000 0.987 167 D CA 0.411 54.420 54.000 0.017 0.000 0.829 167 D CB -0.508 40.336 40.800 0.074 0.000 0.961 167 D HN 0.108 nan 8.370 nan 0.000 0.460 168 L N 0.741 121.924 121.223 -0.066 0.000 2.351 168 L HA -0.133 4.210 4.340 0.004 0.000 0.220 168 L C 1.988 178.901 176.870 0.073 0.000 1.127 168 L CA 1.461 56.264 54.840 -0.062 0.000 0.786 168 L CB -0.209 41.722 42.059 -0.213 0.000 0.914 168 L HN -0.060 nan 8.230 nan 0.000 0.443 169 R N -1.049 119.469 120.500 0.030 0.000 2.237 169 R HA 0.166 4.509 4.340 0.004 0.000 0.195 169 R C 0.822 177.153 176.300 0.052 0.000 0.956 169 R CA 0.779 56.911 56.100 0.054 0.000 1.029 169 R CB 0.175 30.497 30.300 0.036 0.000 0.972 169 R HN 0.577 nan 8.270 nan 0.000 0.493 170 N N 1.101 119.820 118.700 0.032 0.000 2.200 170 N HA 0.070 4.813 4.740 0.004 0.000 0.224 170 N C 0.234 175.751 175.510 0.012 0.000 1.179 170 N CA -0.101 52.967 53.050 0.030 0.000 0.877 170 N CB 0.645 39.151 38.487 0.033 0.000 1.072 170 N HN 0.154 nan 8.380 nan 0.000 0.519 171 I N -1.216 119.333 120.570 -0.036 0.000 2.337 171 I HA 0.396 4.568 4.170 0.004 0.000 0.291 171 I C -1.937 174.183 176.117 0.005 0.000 1.046 171 I CA -1.439 59.773 61.300 -0.146 0.000 1.324 171 I CB 0.372 38.011 38.000 -0.602 0.000 1.409 171 I HN -0.327 nan 8.210 nan 0.000 0.494 172 P HA -0.300 nan 4.420 nan 0.000 0.258 172 P C -0.674 176.699 177.300 0.122 0.000 0.950 172 P CA 0.998 64.163 63.100 0.108 0.000 1.120 172 P CB -0.037 31.757 31.700 0.158 0.000 0.775 173 N N -3.009 115.775 118.700 0.140 0.000 2.521 173 N HA 0.441 5.184 4.740 0.004 0.000 0.269 173 N C -0.661 174.928 175.510 0.132 0.000 1.079 173 N CA 0.240 53.333 53.050 0.072 0.000 0.980 173 N CB 1.386 39.869 38.487 -0.007 0.000 1.667 173 N HN 0.696 nan 8.380 nan 0.000 0.498 174 G N 0.873 109.768 108.800 0.157 0.000 2.356 174 G HA2 -0.282 3.681 3.960 0.004 0.000 0.296 174 G HA3 -0.282 3.681 3.960 0.004 0.000 0.296 174 G C -0.288 174.754 174.900 0.236 0.000 1.022 174 G CA 0.641 45.855 45.100 0.190 0.000 0.961 174 G HN 0.461 nan 8.290 nan 0.000 0.510 175 S N -0.258 115.660 115.700 0.363 0.000 2.592 175 S HA 0.569 5.042 4.470 0.004 0.000 0.271 175 S C 0.752 175.414 174.600 0.104 0.000 1.326 175 S CA -0.045 58.277 58.200 0.203 0.000 1.024 175 S CB 1.316 64.577 63.200 0.103 0.000 0.921 175 S HN 0.604 nan 8.310 nan 0.000 0.527 176 S N 1.758 117.516 115.700 0.097 0.000 2.475 176 S HA 0.547 5.020 4.470 0.004 0.000 0.281 176 S C -0.514 174.082 174.600 -0.008 0.000 1.198 176 S CA -0.753 57.452 58.200 0.009 0.000 1.063 176 S CB 0.751 63.921 63.200 -0.052 0.000 0.972 176 S HN 0.451 nan 8.310 nan 0.000 0.486 177 V N 4.038 123.907 119.914 -0.075 0.000 2.709 177 V HA 0.459 4.581 4.120 0.004 0.000 0.308 177 V C -0.527 175.460 176.094 -0.178 0.000 1.062 177 V CA -0.722 61.522 62.300 -0.093 0.000 0.901 177 V CB 1.817 33.573 31.823 -0.111 0.000 1.003 177 V HN 0.813 nan 8.190 nan 0.000 0.425 178 I N 5.147 125.607 120.570 -0.184 0.000 2.315 178 I HA 0.456 4.629 4.170 0.004 0.000 0.291 178 I C -0.619 175.372 176.117 -0.210 0.000 1.006 178 I CA -0.099 61.058 61.300 -0.238 0.000 1.265 178 I CB 1.077 38.904 38.000 -0.288 0.000 1.387 178 I HN 0.331 nan 8.210 nan 0.000 0.475 179 L N 6.750 127.820 121.223 -0.254 0.000 2.362 179 L HA 0.464 4.807 4.340 0.004 0.000 0.275 179 L C -0.607 176.177 176.870 -0.143 0.000 0.998 179 L CA -0.662 54.060 54.840 -0.197 0.000 0.820 179 L CB 1.857 43.808 42.059 -0.179 0.000 1.270 179 L HN 0.526 nan 8.230 nan 0.000 0.415 180 Q N 3.911 123.596 119.800 -0.193 0.000 2.400 180 Q HA 0.312 4.655 4.340 0.004 0.000 0.255 180 Q C 0.793 176.809 176.000 0.026 0.000 1.008 180 Q CA -0.257 55.441 55.803 -0.174 0.000 0.841 180 Q CB 1.955 30.361 28.738 -0.554 0.000 1.220 180 Q HN 0.712 nan 8.270 nan 0.000 0.474 181 I N -1.887 118.755 120.570 0.119 0.000 3.427 181 I HA 0.248 4.420 4.170 0.004 0.000 0.288 181 I C 0.516 176.774 176.117 0.235 0.000 1.249 181 I CA 0.131 61.562 61.300 0.219 0.000 1.421 181 I CB 0.721 38.837 38.000 0.193 0.000 1.086 181 I HN 0.245 nan 8.210 nan 0.000 0.448 182 S N -0.637 115.166 115.700 0.171 0.000 2.550 182 S HA 0.388 4.860 4.470 0.004 0.000 0.270 182 S C 0.128 174.816 174.600 0.147 0.000 1.145 182 S CA -0.312 57.978 58.200 0.150 0.000 0.852 182 S CB 1.530 64.784 63.200 0.091 0.000 1.119 182 S HN 0.358 nan 8.310 nan 0.000 0.465 183 C N 2.665 122.039 119.300 0.124 0.000 4.274 183 C HA -0.185 4.278 4.460 0.004 0.000 0.297 183 C C 0.305 175.361 174.990 0.110 0.000 1.446 183 C CA 0.535 59.597 59.018 0.074 0.000 2.016 183 C CB -3.391 24.372 27.740 0.038 0.000 1.273 183 C HN 0.861 nan 8.230 nan 0.000 0.782 184 Y N 1.660 121.989 120.300 0.048 0.000 2.969 184 Y HA 0.102 4.654 4.550 0.004 0.000 0.339 184 Y C 0.630 176.522 175.900 -0.015 0.000 1.272 184 Y CA 1.512 59.623 58.100 0.018 0.000 1.577 184 Y CB 0.259 38.737 38.460 0.030 0.000 1.234 184 Y HN 0.588 nan 8.280 nan 0.000 0.590 185 N N 7.983 126.661 118.700 -0.036 0.000 2.476 185 N HA 0.293 5.036 4.740 0.004 0.000 0.257 185 N C -2.341 173.147 175.510 -0.036 0.000 0.970 185 N CA -2.331 50.720 53.050 0.001 0.000 0.938 185 N CB 1.736 40.208 38.487 -0.025 0.000 1.144 185 N HN 0.323 nan 8.380 nan 0.000 0.500 186 P HA 0.085 nan 4.420 nan 0.000 0.228 186 P C 1.174 178.190 177.300 -0.473 0.000 1.166 186 P CA 0.265 63.124 63.100 -0.403 0.000 0.812 186 P CB 0.273 31.543 31.700 -0.716 0.000 0.857 187 C N 0.201 119.171 119.300 -0.550 0.000 2.385 187 C HA -0.139 4.324 4.460 0.004 0.000 0.275 187 C C 1.663 176.624 174.990 -0.049 0.000 1.199 187 C CA 1.674 60.332 59.018 -0.600 0.000 1.782 187 C CB -2.069 25.199 27.740 -0.787 0.000 2.068 187 C HN 0.372 nan 8.230 nan 0.000 0.471 188 S N -1.862 113.912 115.700 0.122 0.000 3.586 188 S HA -0.138 4.334 4.470 0.004 0.000 0.309 188 S C -0.363 174.347 174.600 0.183 0.000 1.195 188 S CA 0.526 58.832 58.200 0.178 0.000 0.895 188 S CB -1.858 61.468 63.200 0.210 0.000 0.983 188 S HN 0.501 nan 8.310 nan 0.000 0.563 189 V N 3.070 123.099 119.914 0.193 0.000 2.407 189 V HA 0.465 4.588 4.120 0.004 0.000 0.291 189 V C 0.066 176.300 176.094 0.234 0.000 1.018 189 V CA -1.008 61.403 62.300 0.184 0.000 0.842 189 V CB 1.768 33.682 31.823 0.151 0.000 0.996 189 V HN 0.552 nan 8.190 nan 0.000 0.426 190 N N 4.676 123.510 118.700 0.223 0.000 2.492 190 N HA 0.507 5.250 4.740 0.004 0.000 0.289 190 N C -0.475 175.236 175.510 0.335 0.000 1.133 190 N CA -0.747 52.466 53.050 0.272 0.000 0.961 190 N CB 1.605 40.211 38.487 0.199 0.000 1.186 190 N HN 0.520 nan 8.380 nan 0.000 0.493 191 I N 0.943 121.773 120.570 0.433 0.000 2.505 191 I HA -0.034 4.139 4.170 0.004 0.000 0.287 191 I C 0.714 177.169 176.117 0.563 0.000 1.104 191 I CA 0.005 61.648 61.300 0.571 0.000 1.387 191 I CB -0.055 38.360 38.000 0.693 0.000 1.404 191 I HN 0.283 nan 8.210 nan 0.000 0.528 192 E N 5.944 126.401 120.200 0.429 0.000 2.392 192 E HA -0.020 4.333 4.350 0.004 0.000 0.264 192 E C 0.695 177.130 176.600 -0.276 0.000 1.024 192 E CA -0.131 56.351 56.400 0.137 0.000 0.903 192 E CB 0.643 30.408 29.700 0.110 0.000 0.963 192 E HN 0.560 nan 8.360 nan 0.000 0.432 193 E N 2.975 122.778 120.200 -0.662 0.000 2.209 193 E HA -0.244 4.109 4.350 0.004 0.000 0.196 193 E C 1.165 177.355 176.600 -0.684 0.000 0.993 193 E CA 0.933 56.535 56.400 -1.330 0.000 0.819 193 E CB -0.100 29.172 29.700 -0.714 0.000 0.745 193 E HN 0.394 nan 8.360 nan 0.000 0.477 194 K N 0.241 120.390 120.400 -0.418 0.000 2.189 194 K HA -0.223 4.100 4.320 0.004 0.000 0.207 194 K C 1.399 177.689 176.600 -0.516 0.000 1.046 194 K CA 1.756 57.761 56.287 -0.469 0.000 0.928 194 K CB -0.280 31.850 32.500 -0.616 0.000 0.720 194 K HN 0.316 nan 8.250 nan 0.000 0.458 195 Y N -1.090 119.109 120.300 -0.168 0.000 2.442 195 Y HA 0.188 4.741 4.550 0.004 0.000 0.250 195 Y C 1.719 177.771 175.900 0.254 0.000 1.113 195 Y CA -0.466 57.660 58.100 0.043 0.000 1.273 195 Y CB -0.041 38.497 38.460 0.130 0.000 1.138 195 Y HN -0.045 nan 8.280 nan 0.000 0.522 196 F N 1.277 121.376 119.950 0.248 0.000 2.045 196 F HA -0.378 4.151 4.527 0.003 0.000 0.297 196 F C 1.719 177.586 175.800 0.112 0.000 1.114 196 F CA 1.488 59.610 58.000 0.204 0.000 1.207 196 F CB -0.432 38.662 39.000 0.158 0.000 0.964 196 F HN 0.145 nan 8.300 nan 0.000 0.486 197 D N -0.190 120.361 120.400 0.252 0.000 2.149 197 D HA -0.203 4.439 4.640 0.004 0.000 0.198 197 D C 1.849 178.199 176.300 0.082 0.000 0.990 197 D CA 1.399 55.467 54.000 0.113 0.000 0.839 197 D CB -0.391 40.442 40.800 0.054 0.000 0.948 197 D HN 0.377 nan 8.370 nan 0.000 0.460 198 E N 0.180 120.448 120.200 0.112 0.000 2.031 198 E HA -0.173 4.180 4.350 0.004 0.000 0.193 198 E C 2.098 178.754 176.600 0.094 0.000 0.994 198 E CA 0.712 57.169 56.400 0.095 0.000 0.800 198 E CB -0.068 29.711 29.700 0.131 0.000 0.752 198 E HN 0.258 nan 8.360 nan 0.000 0.447 199 I N 1.406 122.068 120.570 0.154 0.000 2.087 199 I HA -0.367 3.806 4.170 0.004 0.000 0.240 199 I C 2.341 178.479 176.117 0.036 0.000 1.054 199 I CA 1.040 62.422 61.300 0.136 0.000 1.311 199 I CB -0.435 37.726 38.000 0.268 0.000 1.024 199 I HN 0.267 nan 8.210 nan 0.000 0.402 200 I N 0.476 121.004 120.570 -0.070 0.000 2.185 200 I HA -0.345 3.828 4.170 0.004 0.000 0.246 200 I C 2.530 178.595 176.117 -0.087 0.000 1.088 200 I CA 1.906 63.062 61.300 -0.240 0.000 1.347 200 I CB -1.348 36.506 38.000 -0.242 0.000 1.041 200 I HN 0.452 nan 8.210 nan 0.000 0.415 201 E N 1.102 121.288 120.200 -0.022 0.000 2.072 201 E HA -0.165 4.187 4.350 0.004 0.000 0.191 201 E C 2.404 179.022 176.600 0.030 0.000 0.985 201 E CA 0.909 57.310 56.400 0.002 0.000 0.801 201 E CB 0.062 29.761 29.700 -0.002 0.000 0.750 201 E HN 0.441 nan 8.360 nan 0.000 0.452 202 I N 0.428 121.021 120.570 0.039 0.000 2.142 202 I HA -0.262 3.910 4.170 0.004 0.000 0.240 202 I C 2.356 178.503 176.117 0.048 0.000 1.078 202 I CA 0.828 62.161 61.300 0.056 0.000 1.343 202 I CB -0.387 37.644 38.000 0.052 0.000 1.046 202 I HN 0.071 nan 8.210 nan 0.000 0.405 203 V N 1.175 121.139 119.914 0.083 0.000 2.469 203 V HA -0.259 3.864 4.120 0.004 0.000 0.251 203 V C 2.408 178.545 176.094 0.072 0.000 1.064 203 V CA 1.636 64.013 62.300 0.129 0.000 1.066 203 V CB -0.491 31.491 31.823 0.264 0.000 0.667 203 V HN 0.364 nan 8.190 nan 0.000 0.461 204 L N -1.004 120.254 121.223 0.058 0.000 2.072 204 L HA -0.164 4.179 4.340 0.004 0.000 0.205 204 L C 2.580 179.490 176.870 0.066 0.000 1.079 204 L CA 1.788 56.667 54.840 0.065 0.000 0.752 204 L CB -0.725 41.367 42.059 0.054 0.000 0.906 204 L HN 0.437 nan 8.230 nan 0.000 0.436 205 H N 0.761 119.806 119.070 -0.042 0.000 2.357 205 H HA -0.113 4.444 4.556 0.003 0.000 0.301 205 H C 1.564 176.834 175.328 -0.098 0.000 1.082 205 H CA 1.253 57.268 56.048 -0.054 0.000 1.342 205 H CB 0.446 30.179 29.762 -0.048 0.000 1.389 205 H HN 0.224 nan 8.280 nan 0.000 0.511 206 K N 0.608 120.869 120.400 -0.231 0.000 2.426 206 K HA -0.003 4.319 4.320 0.004 0.000 0.193 206 K C 0.484 176.866 176.600 -0.365 0.000 1.028 206 K CA 0.126 56.146 56.287 -0.446 0.000 1.047 206 K CB 0.543 32.555 32.500 -0.813 0.000 0.821 206 K HN 0.227 nan 8.250 nan 0.000 0.513 207 K N 0.402 120.695 120.400 -0.178 0.000 3.130 207 K HA -0.205 4.118 4.320 0.004 0.000 0.282 207 K C -0.475 176.160 176.600 0.058 0.000 1.145 207 K CA 0.645 56.915 56.287 -0.028 0.000 0.831 207 K CB -2.099 30.389 32.500 -0.020 0.000 1.226 207 K HN 0.499 nan 8.250 nan 0.000 0.478 208 H N -0.497 118.620 119.070 0.078 0.000 3.044 208 H HA 0.062 4.622 4.556 0.007 0.000 0.356 208 H C 0.253 175.644 175.328 0.104 0.000 1.134 208 H CA 0.014 56.109 56.048 0.078 0.000 1.387 208 H CB 0.534 30.338 29.762 0.070 0.000 1.325 208 H HN -0.120 nan 8.280 nan 0.000 0.609 209 V N 4.705 124.750 119.914 0.219 0.000 2.347 209 V HA 0.127 4.250 4.120 0.004 0.000 0.280 209 V C -0.071 176.056 176.094 0.056 0.000 1.021 209 V CA -0.458 61.926 62.300 0.140 0.000 0.847 209 V CB 0.962 32.844 31.823 0.099 0.000 0.990 209 V HN 0.463 nan 8.190 nan 0.000 0.444 210 I N 6.054 126.642 120.570 0.029 0.000 2.412 210 I HA 0.504 4.676 4.170 0.004 0.000 0.296 210 I C -0.365 175.590 176.117 -0.269 0.000 0.987 210 I CA -0.658 60.502 61.300 -0.234 0.000 1.180 210 I CB 1.821 39.514 38.000 -0.511 0.000 1.340 210 I HN 0.405 nan 8.210 nan 0.000 0.455 211 I N 6.324 126.670 120.570 -0.374 0.000 2.410 211 I HA 0.314 4.486 4.170 0.004 0.000 0.286 211 I C -0.475 175.420 176.117 -0.370 0.000 1.009 211 I CA -0.104 61.057 61.300 -0.231 0.000 1.111 211 I CB 0.988 38.897 38.000 -0.152 0.000 1.262 211 I HN 0.174 nan 8.210 nan 0.000 0.443 212 F N 3.980 123.852 119.950 -0.130 0.000 2.410 212 F HA 0.333 4.862 4.527 0.003 0.000 0.348 212 F C 0.687 176.411 175.800 -0.127 0.000 1.106 212 F CA -0.412 57.483 58.000 -0.176 0.000 1.163 212 F CB 0.712 39.549 39.000 -0.271 0.000 1.129 212 F HN 0.345 nan 8.300 nan 0.000 0.516 213 D N 3.833 124.252 120.400 0.031 0.000 2.373 213 D HA 0.350 4.993 4.640 0.004 0.000 0.227 213 D C -0.903 175.374 176.300 -0.038 0.000 1.091 213 D CA -0.221 53.774 54.000 -0.008 0.000 0.840 213 D CB 0.696 41.505 40.800 0.015 0.000 1.060 213 D HN 0.294 nan 8.370 nan 0.000 0.502 214 I N 3.647 124.174 120.570 -0.071 0.000 2.460 214 I HA 0.297 4.470 4.170 0.004 0.000 0.277 214 I C 0.965 176.954 176.117 -0.214 0.000 1.057 214 I CA -0.178 61.058 61.300 -0.107 0.000 1.179 214 I CB 1.624 39.565 38.000 -0.099 0.000 1.329 214 I HN 0.497 nan 8.210 nan 0.000 0.478 215 A N 4.861 127.485 122.820 -0.327 0.000 2.169 215 A HA 0.198 4.521 4.320 0.004 0.000 0.210 215 A C 0.309 177.439 177.584 -0.756 0.000 1.168 215 A CA 0.705 52.349 52.037 -0.656 0.000 0.813 215 A CB 0.034 18.432 19.000 -1.002 0.000 0.861 215 A HN 0.558 nan 8.150 nan 0.000 0.481 216 Y N 0.168 120.482 120.300 0.025 0.000 2.477 216 Y HA 0.320 4.873 4.550 0.004 0.000 0.340 216 Y C 0.118 176.177 175.900 0.265 0.000 0.987 216 Y CA -0.888 57.344 58.100 0.219 0.000 1.127 216 Y CB -0.058 38.473 38.460 0.117 0.000 1.139 216 Y HN 0.167 nan 8.280 nan 0.000 0.637 217 Q N 1.263 121.206 119.800 0.238 0.000 2.255 217 Q HA 0.313 4.655 4.340 0.004 0.000 0.280 217 Q C 0.934 176.989 176.000 0.093 0.000 1.068 217 Q CA 1.355 57.240 55.803 0.138 0.000 0.911 217 Q CB 0.609 29.397 28.738 0.083 0.000 1.157 217 Q HN 1.021 nan 8.270 nan 0.000 0.380 218 G N 2.815 111.618 108.800 0.006 0.000 2.148 218 G HA2 -0.230 3.733 3.960 0.004 0.000 0.203 218 G HA3 -0.230 3.733 3.960 0.004 0.000 0.203 218 G C 0.029 174.709 174.900 -0.366 0.000 0.993 218 G CA -0.305 44.674 45.100 -0.203 0.000 0.661 218 G HN 0.639 nan 8.290 nan 0.000 0.518 219 F N 0.408 120.373 119.950 0.024 0.000 2.712 219 F HA 0.348 4.878 4.527 0.004 0.000 0.297 219 F C 2.428 178.193 175.800 -0.057 0.000 1.114 219 F CA 0.993 58.984 58.000 -0.014 0.000 1.305 219 F CB 0.227 39.207 39.000 -0.034 0.000 1.086 219 F HN 0.185 nan 8.300 nan 0.000 0.599 220 G N -1.249 107.576 108.800 0.042 0.000 2.494 220 G HA2 0.004 3.966 3.960 0.004 0.000 0.216 220 G HA3 0.004 3.966 3.960 0.004 0.000 0.216 220 G C 0.561 175.316 174.900 -0.242 0.000 1.140 220 G CA 0.635 45.636 45.100 -0.165 0.000 0.801 220 G HN 0.218 nan 8.290 nan 0.000 0.536 221 H N -1.834 117.277 119.070 0.068 0.000 3.043 221 H HA 0.359 4.917 4.556 0.004 0.000 0.302 221 H C 1.281 176.606 175.328 -0.005 0.000 1.506 221 H CA 0.238 56.310 56.048 0.039 0.000 1.282 221 H CB 0.739 30.526 29.762 0.042 0.000 1.914 221 H HN 0.038 nan 8.280 nan 0.000 0.625 222 T N -1.799 112.842 114.554 0.145 0.000 2.953 222 T HA -0.025 4.328 4.350 0.004 0.000 0.247 222 T C 0.949 175.648 174.700 -0.002 0.000 1.029 222 T CA 0.173 62.293 62.100 0.034 0.000 1.144 222 T CB 0.037 68.915 68.868 0.017 0.000 0.870 222 T HN 0.285 nan 8.240 nan 0.000 0.446 223 N N 2.044 120.756 118.700 0.020 0.000 2.514 223 N HA 0.201 4.943 4.740 0.004 0.000 0.277 223 N C 0.606 176.129 175.510 0.022 0.000 1.126 223 N CA -0.710 52.337 53.050 -0.004 0.000 0.978 223 N CB 1.388 39.872 38.487 -0.004 0.000 1.106 223 N HN 0.327 nan 8.380 nan 0.000 0.461 224 L N 0.985 122.188 121.223 -0.035 0.000 2.567 224 L HA 0.426 4.769 4.340 0.004 0.000 0.225 224 L C 1.183 178.055 176.870 0.003 0.000 1.119 224 L CA 0.729 55.548 54.840 -0.035 0.000 0.871 224 L CB -0.109 41.873 42.059 -0.129 0.000 1.036 224 L HN 0.494 nan 8.230 nan 0.000 0.459 225 E N 0.608 120.814 120.200 0.010 0.000 2.216 225 E HA -0.124 4.228 4.350 0.004 0.000 0.192 225 E C 1.594 178.228 176.600 0.057 0.000 0.988 225 E CA 0.664 57.075 56.400 0.019 0.000 0.834 225 E CB 0.057 29.764 29.700 0.012 0.000 0.772 225 E HN 0.648 nan 8.360 nan 0.000 0.479 226 E N 1.215 121.477 120.200 0.103 0.000 2.033 226 E HA -0.219 4.134 4.350 0.004 0.000 0.199 226 E C 1.557 178.325 176.600 0.279 0.000 1.011 226 E CA 1.267 57.787 56.400 0.200 0.000 0.815 226 E CB -0.059 29.779 29.700 0.229 0.000 0.755 226 E HN 0.176 nan 8.360 nan 0.000 0.451 227 D N -0.108 120.440 120.400 0.247 0.000 2.280 227 D HA -0.127 4.516 4.640 0.004 0.000 0.206 227 D C 1.155 177.492 176.300 0.061 0.000 0.988 227 D CA 0.659 54.734 54.000 0.125 0.000 0.886 227 D CB 0.111 40.941 40.800 0.050 0.000 0.914 227 D HN 0.009 nan 8.370 nan 0.000 0.473 228 V N 0.719 120.642 119.914 0.015 0.000 3.085 228 V HA 0.070 4.192 4.120 0.004 0.000 0.345 228 V C 1.243 177.254 176.094 -0.138 0.000 1.397 228 V CA -0.074 62.159 62.300 -0.111 0.000 1.165 228 V CB 0.517 32.250 31.823 -0.151 0.000 1.153 228 V HN -0.001 nan 8.190 nan 0.000 0.495 229 L N 0.193 121.400 121.223 -0.027 0.000 2.017 229 L HA -0.090 4.253 4.340 0.004 0.000 0.208 229 L C 2.036 178.789 176.870 -0.195 0.000 1.073 229 L CA 2.171 57.011 54.840 0.001 0.000 0.745 229 L CB -0.530 41.687 42.059 0.263 0.000 0.894 229 L HN 0.347 nan 8.230 nan 0.000 0.432 230 L N -0.924 119.992 121.223 -0.513 0.000 2.043 230 L HA -0.292 4.051 4.340 0.004 0.000 0.212 230 L C 2.536 179.257 176.870 -0.249 0.000 1.075 230 L CA 1.869 56.332 54.840 -0.628 0.000 0.752 230 L CB -0.246 41.439 42.059 -0.622 0.000 0.891 230 L HN 0.358 nan 8.230 nan 0.000 0.432 231 I N -0.618 119.637 120.570 -0.526 0.000 2.179 231 I HA -0.344 3.829 4.170 0.004 0.000 0.242 231 I C 2.680 178.651 176.117 -0.242 0.000 1.088 231 I CA 1.320 62.160 61.300 -0.766 0.000 1.357 231 I CB -0.267 37.123 38.000 -1.016 0.000 1.051 231 I HN 0.235 nan 8.210 nan 0.000 0.409 232 R N 0.501 120.911 120.500 -0.150 0.000 2.092 232 R HA -0.161 4.181 4.340 0.004 0.000 0.231 232 R C 2.326 178.663 176.300 0.062 0.000 1.119 232 R CA 1.207 57.307 56.100 0.000 0.000 0.970 232 R CB -0.184 30.113 30.300 -0.005 0.000 0.864 232 R HN 0.217 nan 8.270 nan 0.000 0.440 233 K N 0.038 120.469 120.400 0.052 0.000 2.002 233 K HA -0.144 4.178 4.320 0.004 0.000 0.209 233 K C 1.715 178.381 176.600 0.110 0.000 1.048 233 K CA 1.567 57.900 56.287 0.077 0.000 0.930 233 K CB -0.189 32.363 32.500 0.087 0.000 0.714 233 K HN -0.019 nan 8.250 nan 0.000 0.438 234 F N 1.582 121.542 119.950 0.016 0.000 2.085 234 F HA -0.319 4.213 4.527 0.008 0.000 0.299 234 F C 2.477 178.432 175.800 0.259 0.000 1.096 234 F CA 2.172 60.257 58.000 0.141 0.000 1.227 234 F CB -0.279 38.766 39.000 0.074 0.000 0.983 234 F HN 0.308 nan 8.300 nan 0.000 0.482 235 E N 0.705 121.169 120.200 0.440 0.000 2.051 235 E HA -0.234 4.119 4.350 0.004 0.000 0.192 235 E C 0.887 177.469 176.600 -0.030 0.000 0.991 235 E CA 0.770 57.290 56.400 0.200 0.000 0.799 235 E CB -0.269 29.495 29.700 0.106 0.000 0.748 235 E HN 0.423 nan 8.360 nan 0.000 0.449 236 E N 0.669 120.876 120.200 0.012 0.000 2.413 236 E HA -0.074 4.278 4.350 0.004 0.000 0.263 236 E C -0.803 175.816 176.600 0.033 0.000 1.015 236 E CA 0.032 56.430 56.400 -0.005 0.000 0.916 236 E CB 0.347 30.054 29.700 0.012 0.000 0.947 236 E HN 0.002 nan 8.360 nan 0.000 0.440 237 K N 2.403 122.818 120.400 0.025 0.000 4.405 237 K HA -0.237 4.085 4.320 0.004 0.000 0.287 237 K C -1.181 175.482 176.600 0.106 0.000 0.905 237 K CA 0.855 57.173 56.287 0.051 0.000 0.867 237 K CB -1.622 30.900 32.500 0.036 0.000 1.652 237 K HN 0.659 nan 8.250 nan 0.000 0.435 238 N N 1.602 120.378 118.700 0.127 0.000 2.374 238 N HA 0.086 4.828 4.740 0.004 0.000 0.269 238 N C -0.002 175.706 175.510 0.330 0.000 1.310 238 N CA 0.456 53.661 53.050 0.258 0.000 0.877 238 N CB 0.292 38.971 38.487 0.320 0.000 1.096 238 N HN 0.407 nan 8.380 nan 0.000 0.484 239 I N -0.169 120.686 120.570 0.474 0.000 2.750 239 I HA 0.630 4.803 4.170 0.004 0.000 0.308 239 I C 0.225 176.615 176.117 0.456 0.000 1.016 239 I CA -1.705 59.878 61.300 0.472 0.000 1.098 239 I CB 1.861 40.220 38.000 0.600 0.000 1.279 239 I HN 0.616 nan 8.210 nan 0.000 0.454 240 A N 4.156 127.138 122.820 0.270 0.000 2.303 240 A HA 0.937 5.260 4.320 0.004 0.000 0.317 240 A C -0.737 176.952 177.584 0.175 0.000 1.149 240 A CA -0.209 51.830 52.037 0.003 0.000 0.822 240 A CB 0.594 19.581 19.000 -0.021 0.000 1.131 240 A HN 0.737 nan 8.150 nan 0.000 0.493 241 F N -1.426 118.634 119.950 0.184 0.000 3.397 241 F HA 0.754 5.282 4.527 0.002 0.000 0.327 241 F C -0.455 175.454 175.800 0.182 0.000 1.143 241 F CA -0.843 57.264 58.000 0.178 0.000 0.864 241 F CB 0.686 39.844 39.000 0.263 0.000 1.530 241 F HN 0.439 nan 8.300 nan 0.000 0.498 242 S N 0.081 116.135 115.700 0.589 0.000 2.569 242 S HA 0.825 5.298 4.470 0.004 0.000 0.280 242 S C -1.649 173.232 174.600 0.469 0.000 1.111 242 S CA -0.729 57.721 58.200 0.416 0.000 0.887 242 S CB 2.338 65.664 63.200 0.210 0.000 1.095 242 S HN 0.636 nan 8.310 nan 0.000 0.476 243 V N 1.365 121.504 119.914 0.376 0.000 2.525 243 V HA 0.414 4.537 4.120 0.004 0.000 0.299 243 V C -0.741 175.455 176.094 0.169 0.000 1.034 243 V CA -0.795 61.682 62.300 0.295 0.000 0.863 243 V CB 1.231 33.234 31.823 0.299 0.000 0.999 243 V HN 1.015 nan 8.190 nan 0.000 0.423 244 C N 4.539 123.884 119.300 0.076 0.000 2.273 244 C HA 0.691 5.153 4.460 0.004 0.000 0.328 244 C C 0.152 175.115 174.990 -0.046 0.000 1.275 244 C CA -0.443 58.573 59.018 -0.003 0.000 1.704 244 C CB 0.441 28.167 27.740 -0.022 0.000 2.326 244 C HN 0.973 nan 8.230 nan 0.000 0.517 245 Q N 2.582 122.320 119.800 -0.103 0.000 2.321 245 Q HA 0.570 4.913 4.340 0.004 0.000 0.270 245 Q C -0.844 174.911 176.000 -0.410 0.000 1.032 245 Q CA 0.050 55.708 55.803 -0.241 0.000 0.784 245 Q CB 1.610 30.236 28.738 -0.186 0.000 1.264 245 Q HN 0.739 nan 8.270 nan 0.000 0.448 246 S N 3.279 118.704 115.700 -0.458 0.000 2.537 246 S HA 0.614 5.087 4.470 0.004 0.000 0.301 246 S C -0.783 173.493 174.600 -0.540 0.000 1.092 246 S CA -0.526 57.425 58.200 -0.414 0.000 1.048 246 S CB 0.559 63.593 63.200 -0.277 0.000 1.053 246 S HN 0.642 nan 8.310 nan 0.000 0.501 247 F N 2.103 122.019 119.950 -0.056 0.000 2.735 247 F HA 0.370 4.900 4.527 0.004 0.000 0.304 247 F C 1.952 177.686 175.800 -0.110 0.000 1.119 247 F CA -0.396 57.568 58.000 -0.059 0.000 1.280 247 F CB 0.126 39.074 39.000 -0.086 0.000 0.994 247 F HN 0.498 nan 8.300 nan 0.000 0.520 248 S N 0.270 115.949 115.700 -0.035 0.000 2.383 248 S HA -0.133 4.340 4.470 0.004 0.000 0.227 248 S C 1.990 176.288 174.600 -0.503 0.000 1.026 248 S CA 1.528 59.600 58.200 -0.213 0.000 0.981 248 S CB 0.068 63.202 63.200 -0.110 0.000 0.818 248 S HN 0.274 nan 8.310 nan 0.000 0.472 249 K N 0.826 121.126 120.400 -0.166 0.000 2.287 249 K HA 0.279 4.602 4.320 0.004 0.000 0.199 249 K C 1.798 178.694 176.600 0.493 0.000 1.061 249 K CA 0.133 56.459 56.287 0.064 0.000 0.976 249 K CB -0.208 32.391 32.500 0.164 0.000 0.898 249 K HN 0.025 nan 8.250 nan 0.000 0.492 250 N N 0.699 119.707 118.700 0.512 0.000 2.027 250 N HA -0.209 4.533 4.740 0.004 0.000 0.200 250 N C 1.233 177.133 175.510 0.651 0.000 1.042 250 N CA 1.766 55.191 53.050 0.626 0.000 0.871 250 N CB -0.102 38.715 38.487 0.549 0.000 1.063 250 N HN 0.114 nan 8.380 nan 0.000 0.438 251 M N 0.384 120.156 119.600 0.286 0.000 2.431 251 M HA 0.076 4.559 4.480 0.004 0.000 0.237 251 M C 0.508 176.978 176.300 0.282 0.000 1.130 251 M CA 0.058 55.338 55.300 -0.033 0.000 1.002 251 M CB 0.163 32.562 32.600 -0.336 0.000 1.524 251 M HN 0.260 nan 8.290 nan 0.000 0.482 252 S N -0.683 115.240 115.700 0.372 0.000 3.521 252 S HA -0.195 4.277 4.470 0.004 0.000 0.328 252 S C -0.080 174.487 174.600 -0.054 0.000 1.165 252 S CA 0.530 58.828 58.200 0.164 0.000 0.941 252 S CB -2.553 60.905 63.200 0.430 0.000 0.951 252 S HN 0.564 nan 8.310 nan 0.000 0.539 253 L N 1.616 122.761 121.223 -0.130 0.000 2.423 253 L HA 0.341 4.683 4.340 0.004 0.000 0.249 253 L C 1.366 178.195 176.870 -0.067 0.000 1.276 253 L CA -0.632 54.184 54.840 -0.041 0.000 1.199 253 L CB -0.495 41.554 42.059 -0.017 0.000 1.407 253 L HN 0.325 nan 8.230 nan 0.000 0.410 254 Y N 1.148 121.517 120.300 0.116 0.000 2.117 254 Y HA -0.086 4.467 4.550 0.004 0.000 0.277 254 Y C 2.416 178.364 175.900 0.079 0.000 1.104 254 Y CA 1.558 59.718 58.100 0.099 0.000 1.089 254 Y CB -0.538 37.979 38.460 0.094 0.000 0.999 254 Y HN 0.481 nan 8.280 nan 0.000 0.480 255 G N -0.594 108.350 108.800 0.240 0.000 2.559 255 G HA2 -0.170 3.792 3.960 0.004 0.000 0.216 255 G HA3 -0.170 3.792 3.960 0.004 0.000 0.216 255 G C 1.312 176.275 174.900 0.105 0.000 1.126 255 G CA 0.611 45.795 45.100 0.141 0.000 0.778 255 G HN 0.201 nan 8.290 nan 0.000 0.543 256 E N 0.495 120.763 120.200 0.112 0.000 2.268 256 E HA -0.028 4.324 4.350 0.004 0.000 0.195 256 E C 1.102 177.753 176.600 0.086 0.000 0.995 256 E CA -0.023 56.440 56.400 0.105 0.000 0.836 256 E CB -0.054 29.710 29.700 0.107 0.000 0.763 256 E HN 0.226 nan 8.360 nan 0.000 0.491 257 R N -1.377 119.173 120.500 0.083 0.000 3.267 257 R HA -0.179 4.163 4.340 0.004 0.000 0.254 257 R C -0.415 175.937 176.300 0.088 0.000 0.993 257 R CA 0.841 56.983 56.100 0.070 0.000 0.670 257 R CB -3.184 27.139 30.300 0.037 0.000 1.125 257 R HN 0.139 nan 8.270 nan 0.000 0.434 258 A N 0.497 123.397 122.820 0.133 0.000 2.354 258 A HA 0.682 5.004 4.320 0.004 0.000 0.281 258 A C 0.894 178.687 177.584 0.348 0.000 1.174 258 A CA 0.601 52.785 52.037 0.245 0.000 0.828 258 A CB 1.033 20.173 19.000 0.233 0.000 1.099 258 A HN 0.637 nan 8.150 nan 0.000 0.516 259 G N 0.008 109.001 108.800 0.322 0.000 2.692 259 G HA2 0.808 4.770 3.960 0.004 0.000 0.291 259 G HA3 0.808 4.770 3.960 0.004 0.000 0.291 259 G C -0.905 174.147 174.900 0.253 0.000 1.423 259 G CA 0.101 45.314 45.100 0.189 0.000 0.843 259 G HN 1.588 nan 8.290 nan 0.000 0.486 260 A N -0.162 122.719 122.820 0.102 0.000 2.527 260 A HA 0.865 5.187 4.320 0.004 0.000 0.293 260 A C -1.523 175.969 177.584 -0.154 0.000 1.117 260 A CA -0.658 51.419 52.037 0.066 0.000 0.723 260 A CB 1.912 21.019 19.000 0.178 0.000 1.313 260 A HN 1.053 nan 8.150 nan 0.000 0.411 261 L N 2.227 123.293 121.223 -0.260 0.000 2.372 261 L HA 0.487 4.829 4.340 0.004 0.000 0.274 261 L C -1.283 175.393 176.870 -0.324 0.000 0.988 261 L CA -0.524 54.179 54.840 -0.228 0.000 0.833 261 L CB 1.289 43.262 42.059 -0.142 0.000 1.236 261 L HN 0.820 nan 8.230 nan 0.000 0.410 262 H N 6.308 125.453 119.070 0.125 0.000 2.481 262 H HA 0.477 5.036 4.556 0.004 0.000 0.333 262 H C -0.684 174.729 175.328 0.142 0.000 1.066 262 H CA -0.483 55.667 56.048 0.170 0.000 1.209 262 H CB 2.305 32.253 29.762 0.310 0.000 1.445 262 H HN 0.479 nan 8.280 nan 0.000 0.488 263 I N 3.160 123.824 120.570 0.155 0.000 2.436 263 I HA 0.147 4.320 4.170 0.004 0.000 0.289 263 I C 0.012 176.099 176.117 -0.050 0.000 1.010 263 I CA -0.946 60.390 61.300 0.060 0.000 1.098 263 I CB 2.275 40.277 38.000 0.003 0.000 1.266 263 I HN 0.168 nan 8.210 nan 0.000 0.434 264 V N 5.598 125.407 119.914 -0.175 0.000 2.432 264 V HA 0.233 4.356 4.120 0.004 0.000 0.271 264 V C -0.125 175.786 176.094 -0.305 0.000 1.046 264 V CA -0.194 61.855 62.300 -0.418 0.000 0.945 264 V CB 1.055 32.386 31.823 -0.820 0.000 0.992 264 V HN 0.806 nan 8.190 nan 0.000 0.471 265 C N 4.717 123.843 119.300 -0.290 0.000 2.493 265 C HA 0.381 4.843 4.460 0.004 0.000 0.326 265 C C 1.731 176.624 174.990 -0.162 0.000 1.200 265 C CA -1.043 57.876 59.018 -0.166 0.000 1.739 265 C CB 1.550 29.227 27.740 -0.106 0.000 2.300 265 C HN 0.960 nan 8.230 nan 0.000 0.500 266 K N 1.461 121.810 120.400 -0.087 0.000 2.020 266 K HA -0.163 4.159 4.320 0.004 0.000 0.212 266 K C 0.575 177.148 176.600 -0.045 0.000 1.050 266 K CA 2.000 58.257 56.287 -0.051 0.000 0.929 266 K CB -0.064 32.426 32.500 -0.017 0.000 0.714 266 K HN 0.891 nan 8.250 nan 0.000 0.443 267 N N -1.808 116.867 118.700 -0.041 0.000 2.571 267 N HA 0.057 4.800 4.740 0.004 0.000 0.273 267 N C -0.350 175.135 175.510 -0.042 0.000 1.340 267 N CA -0.791 52.239 53.050 -0.033 0.000 0.789 267 N CB 0.684 39.161 38.487 -0.016 0.000 1.514 267 N HN -0.135 nan 8.380 nan 0.000 0.499 268 Q N -0.826 118.951 119.800 -0.038 0.000 2.515 268 Q HA -0.108 4.235 4.340 0.004 0.000 0.215 268 Q C -0.064 175.914 176.000 -0.037 0.000 0.983 268 Q CA 1.444 57.221 55.803 -0.043 0.000 0.905 268 Q CB -0.248 28.468 28.738 -0.036 0.000 0.961 268 Q HN 0.648 nan 8.270 nan 0.000 0.503 269 E N -0.009 120.175 120.200 -0.026 0.000 2.447 269 E HA 0.029 4.381 4.350 0.004 0.000 0.204 269 E C 1.104 177.700 176.600 -0.007 0.000 0.977 269 E CA 0.083 56.474 56.400 -0.015 0.000 0.950 269 E CB 0.419 30.114 29.700 -0.010 0.000 0.975 269 E HN 0.283 nan 8.360 nan 0.000 0.496 270 E N 0.877 121.071 120.200 -0.010 0.000 2.076 270 E HA -0.091 4.261 4.350 0.004 0.000 0.190 270 E C 1.737 178.338 176.600 0.002 0.000 0.979 270 E CA 0.403 56.804 56.400 0.001 0.000 0.807 270 E CB 0.181 29.879 29.700 -0.003 0.000 0.761 270 E HN -0.030 nan 8.360 nan 0.000 0.454 271 K N 1.553 121.939 120.400 -0.022 0.000 2.032 271 K HA -0.258 4.064 4.320 0.004 0.000 0.218 271 K C 1.946 178.552 176.600 0.010 0.000 1.054 271 K CA 1.554 57.825 56.287 -0.026 0.000 0.941 271 K CB -0.148 32.313 32.500 -0.065 0.000 0.720 271 K HN -0.012 nan 8.250 nan 0.000 0.449 272 K N 0.298 120.696 120.400 -0.003 0.000 2.074 272 K HA -0.139 4.183 4.320 0.004 0.000 0.209 272 K C 2.332 178.988 176.600 0.094 0.000 1.048 272 K CA 1.530 57.833 56.287 0.027 0.000 0.926 272 K CB -0.194 32.308 32.500 0.003 0.000 0.713 272 K HN 0.250 nan 8.250 nan 0.000 0.444 273 I N 0.420 121.028 120.570 0.062 0.000 2.110 273 I HA -0.278 3.894 4.170 0.004 0.000 0.236 273 I C 2.278 178.438 176.117 0.071 0.000 1.068 273 I CA 0.967 62.305 61.300 0.062 0.000 1.333 273 I CB -0.411 37.616 38.000 0.045 0.000 1.054 273 I HN -0.103 nan 8.210 nan 0.000 0.402 274 V N 0.988 120.936 119.914 0.057 0.000 2.313 274 V HA -0.363 3.759 4.120 0.004 0.000 0.253 274 V C 2.302 178.370 176.094 -0.044 0.000 1.070 274 V CA 2.234 64.523 62.300 -0.019 0.000 1.057 274 V CB -0.952 30.835 31.823 -0.059 0.000 0.653 274 V HN 0.353 nan 8.190 nan 0.000 0.450 275 F N 1.672 121.562 119.950 -0.101 0.000 2.069 275 F HA -0.209 4.321 4.527 0.004 0.000 0.298 275 F C 2.396 178.162 175.800 -0.057 0.000 1.113 275 F CA 2.180 60.128 58.000 -0.087 0.000 1.214 275 F CB -0.483 38.482 39.000 -0.058 0.000 0.978 275 F HN 0.174 nan 8.300 nan 0.000 0.474 276 N N 0.767 119.494 118.700 0.045 0.000 2.120 276 N HA -0.201 4.541 4.740 0.004 0.000 0.188 276 N C 1.420 176.913 175.510 -0.029 0.000 1.024 276 N CA 1.729 54.767 53.050 -0.019 0.000 0.852 276 N CB -0.888 37.628 38.487 0.049 0.000 1.003 276 N HN 0.419 nan 8.380 nan 0.000 0.424 277 N N 0.733 119.424 118.700 -0.016 0.000 2.094 277 N HA -0.091 4.651 4.740 0.004 0.000 0.191 277 N C 1.798 177.329 175.510 0.035 0.000 1.023 277 N CA 0.902 53.977 53.050 0.042 0.000 0.857 277 N CB -0.225 38.343 38.487 0.133 0.000 1.013 277 N HN 0.210 nan 8.380 nan 0.000 0.426 278 L N -0.095 121.028 121.223 -0.167 0.000 2.027 278 L HA -0.150 4.193 4.340 0.004 0.000 0.206 278 L C 2.200 178.943 176.870 -0.212 0.000 1.074 278 L CA 0.791 55.492 54.840 -0.231 0.000 0.745 278 L CB -0.613 41.233 42.059 -0.355 0.000 0.898 278 L HN 0.372 nan 8.230 nan 0.000 0.433 279 C N -0.392 118.708 119.300 -0.332 0.000 2.398 279 C HA -0.247 4.215 4.460 0.004 0.000 0.276 279 C C 2.673 177.578 174.990 -0.142 0.000 1.222 279 C CA 0.718 59.551 59.018 -0.309 0.000 1.746 279 C CB -0.968 26.547 27.740 -0.374 0.000 2.039 279 C HN 0.496 nan 8.230 nan 0.000 0.470 280 F N 1.456 121.302 119.950 -0.175 0.000 2.015 280 F HA -0.227 4.303 4.527 0.005 0.000 0.297 280 F C 2.218 177.974 175.800 -0.073 0.000 1.141 280 F CA 2.028 59.966 58.000 -0.104 0.000 1.192 280 F CB -0.553 38.412 39.000 -0.058 0.000 0.957 280 F HN 0.136 nan 8.300 nan 0.000 0.491 281 I N -0.189 120.497 120.570 0.193 0.000 2.143 281 I HA -0.401 3.771 4.170 0.004 0.000 0.245 281 I C 2.210 178.370 176.117 0.071 0.000 1.068 281 I CA 1.694 63.088 61.300 0.156 0.000 1.326 281 I CB -0.679 37.474 38.000 0.255 0.000 1.028 281 I HN 0.074 nan 8.210 nan 0.000 0.412 282 V N 0.403 120.274 119.914 -0.072 0.000 2.469 282 V HA -0.270 3.853 4.120 0.004 0.000 0.251 282 V C 2.392 178.317 176.094 -0.281 0.000 1.064 282 V CA 1.710 63.874 62.300 -0.225 0.000 1.066 282 V CB -0.834 30.736 31.823 -0.422 0.000 0.667 282 V HN 0.384 nan 8.190 nan 0.000 0.461 283 R N 0.344 120.667 120.500 -0.296 0.000 2.276 283 R HA -0.024 4.319 4.340 0.004 0.000 0.203 283 R C 1.576 177.671 176.300 -0.342 0.000 1.017 283 R CA 0.564 56.469 56.100 -0.325 0.000 1.010 283 R CB -0.052 30.038 30.300 -0.351 0.000 0.900 283 R HN 0.584 nan 8.270 nan 0.000 0.469 284 K N -0.711 119.443 120.400 -0.409 0.000 2.469 284 K HA 0.120 4.443 4.320 0.004 0.000 0.201 284 K C 0.168 176.308 176.600 -0.767 0.000 1.028 284 K CA 0.302 56.256 56.287 -0.555 0.000 1.170 284 K CB 0.410 32.520 32.500 -0.650 0.000 0.874 284 K HN 0.009 nan 8.250 nan 0.000 0.507 285 F N -0.883 119.012 119.950 -0.092 0.000 1.941 285 F HA 0.095 4.624 4.527 0.004 0.000 0.230 285 F C 1.211 177.069 175.800 0.096 0.000 1.181 285 F CA -0.388 57.639 58.000 0.045 0.000 1.294 285 F CB 0.124 39.254 39.000 0.217 0.000 1.748 285 F HN -0.016 nan 8.300 nan 0.000 0.419 286 Y N -0.450 119.975 120.300 0.208 0.000 2.675 286 Y HA 0.424 4.977 4.550 0.004 0.000 0.248 286 Y C 1.358 177.268 175.900 0.016 0.000 1.161 286 Y CA -0.448 57.709 58.100 0.094 0.000 1.203 286 Y CB 0.066 38.594 38.460 0.113 0.000 1.262 286 Y HN 0.251 nan 8.280 nan 0.000 0.544 287 S N 0.334 115.866 115.700 -0.280 0.000 1.971 287 S HA -0.337 4.136 4.470 0.004 0.000 0.213 287 S C 0.374 174.820 174.600 -0.257 0.000 1.054 287 S CA 1.664 59.700 58.200 -0.273 0.000 1.702 287 S CB -2.361 60.711 63.200 -0.213 0.000 2.322 287 S HN 1.429 nan 8.310 nan 0.000 0.569 288 S N 0.784 116.442 115.700 -0.070 0.000 2.588 288 S HA 0.839 5.312 4.470 0.004 0.000 0.269 288 S C -3.528 171.234 174.600 0.270 0.000 1.157 288 S CA -1.125 57.095 58.200 0.034 0.000 0.824 288 S CB 1.791 64.989 63.200 -0.004 0.000 1.126 288 S HN 0.430 nan 8.310 nan 0.000 0.464 289 P HA 0.409 nan 4.420 nan 0.000 0.276 289 P C -0.781 176.552 177.300 0.055 0.000 1.252 289 P CA -0.730 62.444 63.100 0.122 0.000 0.802 289 P CB 0.372 32.068 31.700 -0.007 0.000 1.035 290 V N 3.070 122.995 119.914 0.018 0.000 2.485 290 V HA -0.045 4.078 4.120 0.004 0.000 0.287 290 V C 1.915 178.005 176.094 -0.007 0.000 1.022 290 V CA 0.461 62.775 62.300 0.022 0.000 1.067 290 V CB -0.027 31.816 31.823 0.034 0.000 0.967 290 V HN 0.600 nan 8.190 nan 0.000 0.479 291 I N 3.566 124.137 120.570 0.002 0.000 2.406 291 I HA -0.144 4.028 4.170 0.004 0.000 0.249 291 I C 2.180 178.258 176.117 -0.065 0.000 1.122 291 I CA 1.557 62.828 61.300 -0.049 0.000 1.431 291 I CB -0.195 37.776 38.000 -0.050 0.000 1.087 291 I HN 1.007 nan 8.210 nan 0.000 0.424 292 H N 1.068 120.085 119.070 -0.088 0.000 2.290 292 H HA -0.215 4.344 4.556 0.004 0.000 0.298 292 H C 2.275 177.564 175.328 -0.066 0.000 1.087 292 H CA 3.069 59.068 56.048 -0.082 0.000 1.291 292 H CB -0.334 29.401 29.762 -0.046 0.000 1.369 292 H HN 0.355 nan 8.280 nan 0.000 0.492 293 T N -1.548 112.960 114.554 -0.077 0.000 2.962 293 T HA -0.174 4.178 4.350 0.004 0.000 0.270 293 T C 2.021 176.662 174.700 -0.098 0.000 1.088 293 T CA 1.093 63.122 62.100 -0.119 0.000 1.127 293 T CB -0.405 68.491 68.868 0.047 0.000 0.883 293 T HN 0.446 nan 8.240 nan 0.000 0.493 294 N N 1.879 120.527 118.700 -0.087 0.000 2.058 294 N HA -0.126 4.617 4.740 0.004 0.000 0.191 294 N C 2.110 177.599 175.510 -0.035 0.000 1.037 294 N CA 1.355 54.391 53.050 -0.024 0.000 0.848 294 N CB -0.261 38.149 38.487 -0.128 0.000 1.021 294 N HN 0.489 nan 8.380 nan 0.000 0.422 295 R N 0.276 120.664 120.500 -0.186 0.000 2.080 295 R HA -0.069 4.274 4.340 0.004 0.000 0.236 295 R C 2.350 178.554 176.300 -0.161 0.000 1.137 295 R CA 1.429 57.390 56.100 -0.233 0.000 0.943 295 R CB -0.354 29.657 30.300 -0.482 0.000 0.846 295 R HN 0.290 nan 8.270 nan 0.000 0.431 296 I N 1.052 121.453 120.570 -0.281 0.000 2.185 296 I HA -0.301 3.871 4.170 0.004 0.000 0.246 296 I C 2.394 178.378 176.117 -0.222 0.000 1.088 296 I CA 1.501 62.647 61.300 -0.257 0.000 1.347 296 I CB -1.066 36.729 38.000 -0.343 0.000 1.041 296 I HN 0.216 nan 8.210 nan 0.000 0.415 297 L N 0.130 121.217 121.223 -0.226 0.000 2.005 297 L HA -0.215 4.128 4.340 0.004 0.000 0.207 297 L C 2.848 179.555 176.870 -0.272 0.000 1.072 297 L CA 1.513 56.158 54.840 -0.325 0.000 0.744 297 L CB -0.224 41.622 42.059 -0.355 0.000 0.895 297 L HN 0.260 nan 8.230 nan 0.000 0.433 298 C N -0.880 118.337 119.300 -0.139 0.000 2.398 298 C HA -0.249 4.214 4.460 0.004 0.000 0.276 298 C C 2.716 177.665 174.990 -0.069 0.000 1.222 298 C CA 1.075 60.045 59.018 -0.080 0.000 1.746 298 C CB -0.957 26.796 27.740 0.021 0.000 2.039 298 C HN 0.572 nan 8.230 nan 0.000 0.470 299 Q N 0.488 120.262 119.800 -0.043 0.000 2.002 299 Q HA -0.191 4.151 4.340 0.004 0.000 0.204 299 Q C 2.095 178.049 176.000 -0.077 0.000 0.988 299 Q CA 1.784 57.571 55.803 -0.027 0.000 0.843 299 Q CB -0.520 28.221 28.738 0.004 0.000 0.908 299 Q HN 0.731 nan 8.270 nan 0.000 0.420 300 L N -0.445 120.694 121.223 -0.141 0.000 1.944 300 L HA -0.221 4.122 4.340 0.004 0.000 0.218 300 L C 2.237 179.015 176.870 -0.154 0.000 1.075 300 L CA 1.686 56.418 54.840 -0.179 0.000 0.767 300 L CB -0.455 41.409 42.059 -0.325 0.000 0.890 300 L HN 0.401 nan 8.230 nan 0.000 0.434 301 L N -0.021 121.076 121.223 -0.211 0.000 2.127 301 L HA -0.269 4.074 4.340 0.004 0.000 0.211 301 L C 2.099 178.924 176.870 -0.074 0.000 1.089 301 L CA 1.879 56.626 54.840 -0.155 0.000 0.757 301 L CB -0.334 41.590 42.059 -0.227 0.000 0.899 301 L HN 0.487 nan 8.230 nan 0.000 0.434 302 N N -0.747 117.912 118.700 -0.069 0.000 2.446 302 N HA -0.075 4.667 4.740 0.004 0.000 0.179 302 N C 0.148 175.646 175.510 -0.019 0.000 1.054 302 N CA 0.151 53.180 53.050 -0.034 0.000 0.905 302 N CB 0.224 38.697 38.487 -0.023 0.000 0.973 302 N HN 0.235 nan 8.380 nan 0.000 0.448 303 N N -0.004 118.682 118.700 -0.022 0.000 2.424 303 N HA 0.151 4.893 4.740 0.004 0.000 0.271 303 N C 0.297 175.809 175.510 0.003 0.000 0.985 303 N CA -0.415 52.629 53.050 -0.010 0.000 0.921 303 N CB 1.045 39.523 38.487 -0.014 0.000 1.149 303 N HN 0.087 nan 8.380 nan 0.000 0.492 304 Q N 1.221 121.026 119.800 0.009 0.000 2.030 304 Q HA -0.213 4.130 4.340 0.004 0.000 0.204 304 Q C 1.398 177.414 176.000 0.026 0.000 0.986 304 Q CA 1.448 57.262 55.803 0.018 0.000 0.843 304 Q CB -0.128 28.618 28.738 0.014 0.000 0.904 304 Q HN 0.703 nan 8.270 nan 0.000 0.420 305 N N 0.915 119.627 118.700 0.021 0.000 2.258 305 N HA -0.192 4.551 4.740 0.004 0.000 0.187 305 N C 1.548 177.082 175.510 0.040 0.000 1.012 305 N CA 1.391 54.457 53.050 0.027 0.000 0.870 305 N CB -0.566 37.933 38.487 0.020 0.000 0.977 305 N HN 0.287 nan 8.380 nan 0.000 0.434 306 L N -0.302 120.943 121.223 0.036 0.000 2.145 306 L HA 0.119 4.462 4.340 0.004 0.000 0.201 306 L C 2.725 179.652 176.870 0.095 0.000 1.075 306 L CA 0.508 55.377 54.840 0.048 0.000 0.773 306 L CB -0.402 41.660 42.059 0.005 0.000 0.936 306 L HN 0.064 nan 8.230 nan 0.000 0.451 307 K N 0.753 121.204 120.400 0.085 0.000 2.044 307 K HA -0.203 4.120 4.320 0.004 0.000 0.210 307 K C 2.139 178.836 176.600 0.161 0.000 1.049 307 K CA 1.620 58.007 56.287 0.166 0.000 0.927 307 K CB -0.155 32.410 32.500 0.108 0.000 0.713 307 K HN 0.171 nan 8.250 nan 0.000 0.443 308 L N 0.769 122.041 121.223 0.082 0.000 2.093 308 L HA -0.184 4.158 4.340 0.004 0.000 0.208 308 L C 2.302 179.198 176.870 0.043 0.000 1.085 308 L CA 1.139 56.003 54.840 0.041 0.000 0.755 308 L CB -0.473 41.602 42.059 0.027 0.000 0.904 308 L HN 0.285 nan 8.230 nan 0.000 0.435 309 N N -0.552 118.195 118.700 0.078 0.000 2.244 309 N HA -0.249 4.493 4.740 0.004 0.000 0.183 309 N C 1.606 177.204 175.510 0.147 0.000 1.016 309 N CA 1.158 54.266 53.050 0.098 0.000 0.866 309 N CB -0.185 38.363 38.487 0.102 0.000 0.980 309 N HN 0.404 nan 8.380 nan 0.000 0.430 310 W N 1.113 122.383 121.300 -0.051 0.000 2.413 310 W HA 0.114 4.776 4.660 0.004 0.000 0.315 310 W C 1.909 178.361 176.519 -0.112 0.000 1.186 310 W CA 1.214 58.469 57.345 -0.150 0.000 1.326 310 W CB -0.802 28.476 29.460 -0.304 0.000 1.153 310 W HN 0.013 nan 8.180 nan 0.000 0.489 311 I N 1.444 121.736 120.570 -0.463 0.000 2.181 311 I HA -0.472 3.700 4.170 0.004 0.000 0.247 311 I C 2.645 178.539 176.117 -0.371 0.000 1.081 311 I CA 1.778 62.702 61.300 -0.627 0.000 1.340 311 I CB -0.724 37.086 38.000 -0.316 0.000 1.036 311 I HN -0.012 nan 8.210 nan 0.000 0.417 312 K N 0.848 121.146 120.400 -0.170 0.000 1.973 312 K HA -0.196 4.127 4.320 0.004 0.000 0.212 312 K C 1.983 178.559 176.600 -0.040 0.000 1.047 312 K CA 1.826 58.066 56.287 -0.079 0.000 0.937 312 K CB -0.536 31.955 32.500 -0.015 0.000 0.721 312 K HN 0.452 nan 8.250 nan 0.000 0.440 313 E N 1.180 121.416 120.200 0.060 0.000 2.130 313 E HA -0.191 4.161 4.350 0.004 0.000 0.196 313 E C 1.955 178.667 176.600 0.187 0.000 0.998 313 E CA 0.675 57.195 56.400 0.199 0.000 0.806 313 E CB -0.131 29.859 29.700 0.484 0.000 0.738 313 E HN 0.131 nan 8.360 nan 0.000 0.459 314 L N 0.774 122.010 121.223 0.022 0.000 1.994 314 L HA -0.175 4.168 4.340 0.004 0.000 0.208 314 L C 2.370 179.108 176.870 -0.221 0.000 1.071 314 L CA 1.846 56.580 54.840 -0.177 0.000 0.745 314 L CB -0.823 40.789 42.059 -0.744 0.000 0.892 314 L HN 0.110 nan 8.230 nan 0.000 0.431 315 S N -0.605 114.966 115.700 -0.216 0.000 2.368 315 S HA -0.259 4.214 4.470 0.004 0.000 0.225 315 S C 1.809 176.358 174.600 -0.085 0.000 1.030 315 S CA 1.556 59.666 58.200 -0.150 0.000 0.999 315 S CB -0.063 63.064 63.200 -0.122 0.000 0.844 315 S HN 0.533 nan 8.310 nan 0.000 0.459 316 Q N 0.053 119.821 119.800 -0.053 0.000 2.297 316 Q HA -0.022 4.321 4.340 0.004 0.000 0.208 316 Q C 1.833 177.814 176.000 -0.032 0.000 0.981 316 Q CA 0.925 56.713 55.803 -0.024 0.000 0.876 316 Q CB -0.171 28.569 28.738 0.003 0.000 0.921 316 Q HN 0.417 nan 8.270 nan 0.000 0.446 317 L N -0.649 120.542 121.223 -0.055 0.000 2.071 317 L HA -0.074 4.268 4.340 0.004 0.000 0.201 317 L C 2.136 178.989 176.870 -0.029 0.000 1.076 317 L CA 2.057 56.860 54.840 -0.062 0.000 0.755 317 L CB -1.114 40.901 42.059 -0.073 0.000 0.915 317 L HN 0.278 nan 8.230 nan 0.000 0.445 318 S N -0.358 115.293 115.700 -0.083 0.000 2.387 318 S HA -0.348 4.125 4.470 0.004 0.000 0.230 318 S C 1.893 176.511 174.600 0.029 0.000 1.035 318 S CA 1.518 59.716 58.200 -0.003 0.000 1.014 318 S CB -0.943 62.216 63.200 -0.068 0.000 0.836 318 S HN 0.724 nan 8.310 nan 0.000 0.466 319 Q N 2.056 121.859 119.800 0.005 0.000 1.975 319 Q HA -0.239 4.103 4.340 0.004 0.000 0.205 319 Q C 2.449 178.466 176.000 0.028 0.000 0.990 319 Q CA 1.535 57.351 55.803 0.021 0.000 0.845 319 Q CB -0.642 28.101 28.738 0.009 0.000 0.913 319 Q HN 0.623 nan 8.270 nan 0.000 0.420 320 R N 0.432 120.940 120.500 0.013 0.000 2.096 320 R HA -0.182 4.160 4.340 0.004 0.000 0.240 320 R C 2.326 178.638 176.300 0.019 0.000 1.139 320 R CA 1.969 58.075 56.100 0.010 0.000 0.952 320 R CB -0.408 29.886 30.300 -0.010 0.000 0.854 320 R HN 0.503 nan 8.270 nan 0.000 0.436 321 I N 0.451 121.037 120.570 0.027 0.000 2.076 321 I HA -0.320 3.852 4.170 0.004 0.000 0.237 321 I C 2.670 178.819 176.117 0.052 0.000 1.059 321 I CA 2.111 63.430 61.300 0.030 0.000 1.317 321 I CB -0.683 37.350 38.000 0.056 0.000 1.037 321 I HN 0.426 nan 8.210 nan 0.000 0.398 322 T N -0.772 113.826 114.554 0.075 0.000 2.849 322 T HA -0.162 4.190 4.350 0.004 0.000 0.270 322 T C 1.635 176.398 174.700 0.105 0.000 1.066 322 T CA 1.675 63.835 62.100 0.101 0.000 1.130 322 T CB -0.470 68.463 68.868 0.108 0.000 0.864 322 T HN 0.228 nan 8.240 nan 0.000 0.481 323 N N 2.042 120.789 118.700 0.079 0.000 2.062 323 N HA -0.033 4.710 4.740 0.004 0.000 0.191 323 N C 1.900 177.458 175.510 0.080 0.000 1.042 323 N CA 1.315 54.410 53.050 0.076 0.000 0.845 323 N CB -1.043 37.475 38.487 0.052 0.000 1.024 323 N HN 0.379 nan 8.380 nan 0.000 0.424 324 N N 1.170 119.902 118.700 0.054 0.000 2.091 324 N HA -0.189 4.553 4.740 0.004 0.000 0.193 324 N C 1.629 177.179 175.510 0.067 0.000 1.021 324 N CA 0.951 54.023 53.050 0.037 0.000 0.862 324 N CB -0.108 38.373 38.487 -0.010 0.000 1.018 324 N HN 0.286 nan 8.380 nan 0.000 0.429 325 R N 0.114 120.676 120.500 0.104 0.000 2.066 325 R HA -0.026 4.317 4.340 0.004 0.000 0.232 325 R C 2.226 178.729 176.300 0.339 0.000 1.131 325 R CA 1.101 57.326 56.100 0.208 0.000 0.955 325 R CB -0.337 30.125 30.300 0.270 0.000 0.851 325 R HN 0.242 nan 8.270 nan 0.000 0.432 326 I N 1.168 121.900 120.570 0.271 0.000 2.099 326 I HA -0.361 3.812 4.170 0.004 0.000 0.239 326 I C 2.563 178.808 176.117 0.214 0.000 1.066 326 I CA 1.347 62.804 61.300 0.262 0.000 1.324 326 I CB -0.350 37.754 38.000 0.173 0.000 1.037 326 I HN 0.309 nan 8.210 nan 0.000 0.401 327 L N 0.025 121.335 121.223 0.145 0.000 1.997 327 L HA -0.323 4.020 4.340 0.004 0.000 0.216 327 L C 2.623 179.540 176.870 0.078 0.000 1.074 327 L CA 1.973 56.874 54.840 0.101 0.000 0.763 327 L CB -0.470 41.638 42.059 0.081 0.000 0.890 327 L HN 0.223 nan 8.230 nan 0.000 0.434 328 F N 0.664 120.546 119.950 -0.114 0.000 2.043 328 F HA -0.304 4.225 4.527 0.004 0.000 0.297 328 F C 1.983 177.564 175.800 -0.366 0.000 1.121 328 F CA 1.946 59.764 58.000 -0.304 0.000 1.199 328 F CB -0.780 37.929 39.000 -0.484 0.000 0.968 328 F HN 0.036 nan 8.300 nan 0.000 0.478 329 F N 0.617 120.413 119.950 -0.257 0.000 2.365 329 F HA -0.086 4.444 4.527 0.004 0.000 0.300 329 F C 2.124 177.781 175.800 -0.238 0.000 1.090 329 F CA 1.401 59.183 58.000 -0.363 0.000 1.408 329 F CB -1.283 37.735 39.000 0.030 0.000 1.060 329 F HN 0.084 nan 8.300 nan 0.000 0.534 330 N N -0.039 118.679 118.700 0.031 0.000 2.331 330 N HA -0.120 4.622 4.740 0.004 0.000 0.180 330 N C 1.727 177.217 175.510 -0.034 0.000 1.019 330 N CA 0.462 53.533 53.050 0.035 0.000 0.881 330 N CB 0.017 38.546 38.487 0.069 0.000 0.972 330 N HN 0.092 nan 8.380 nan 0.000 0.435 331 K N 0.738 121.067 120.400 -0.117 0.000 2.228 331 K HA 0.029 4.352 4.320 0.004 0.000 0.202 331 K C 1.705 178.247 176.600 -0.097 0.000 1.051 331 K CA 0.469 56.727 56.287 -0.047 0.000 0.960 331 K CB 0.050 32.517 32.500 -0.054 0.000 0.743 331 K HN 0.294 nan 8.250 nan 0.000 0.458 332 L N 0.863 121.822 121.223 -0.439 0.000 2.209 332 L HA -0.113 4.230 4.340 0.004 0.000 0.207 332 L C 2.395 179.048 176.870 -0.361 0.000 1.094 332 L CA 0.793 55.230 54.840 -0.671 0.000 0.790 332 L CB -0.294 40.833 42.059 -1.554 0.000 0.932 332 L HN 0.226 nan 8.230 nan 0.000 0.447 333 E N -0.498 119.630 120.200 -0.119 0.000 2.153 333 E HA -0.167 4.186 4.350 0.004 0.000 0.194 333 E C 1.707 178.379 176.600 0.120 0.000 0.988 333 E CA 1.734 58.243 56.400 0.181 0.000 0.811 333 E CB -0.304 29.515 29.700 0.198 0.000 0.746 333 E HN 0.222 nan 8.360 nan 0.000 0.466 334 T N -0.025 114.556 114.554 0.044 0.000 2.623 334 T HA -0.098 4.254 4.350 0.004 0.000 0.254 334 T C 1.411 176.100 174.700 -0.018 0.000 1.075 334 T CA 1.392 63.481 62.100 -0.018 0.000 1.177 334 T CB -0.751 68.059 68.868 -0.096 0.000 0.869 334 T HN 0.219 nan 8.240 nan 0.000 0.403 335 Y N 1.823 122.113 120.300 -0.017 0.000 2.181 335 Y HA -0.241 4.311 4.550 0.004 0.000 0.284 335 Y C 2.890 178.883 175.900 0.155 0.000 1.179 335 Y CA 1.445 59.572 58.100 0.043 0.000 1.179 335 Y CB -0.482 37.981 38.460 0.004 0.000 0.973 335 Y HN 0.309 nan 8.280 nan 0.000 0.519 336 Q N 0.773 120.743 119.800 0.284 0.000 2.165 336 Q HA -0.361 3.981 4.340 0.004 0.000 0.215 336 Q C 1.982 178.137 176.000 0.259 0.000 1.010 336 Q CA 2.537 58.533 55.803 0.321 0.000 0.896 336 Q CB -0.175 28.788 28.738 0.376 0.000 0.956 336 Q HN 0.509 nan 8.270 nan 0.000 0.413 337 K N 0.030 120.516 120.400 0.144 0.000 2.103 337 K HA -0.167 4.155 4.320 0.004 0.000 0.207 337 K C 2.102 178.707 176.600 0.009 0.000 1.048 337 K CA 1.565 57.888 56.287 0.060 0.000 0.930 337 K CB -0.073 32.428 32.500 0.001 0.000 0.716 337 K HN 0.187 nan 8.250 nan 0.000 0.444 338 K N -0.143 120.234 120.400 -0.037 0.000 2.152 338 K HA -0.162 4.161 4.320 0.004 0.000 0.206 338 K C 1.273 177.656 176.600 -0.363 0.000 1.048 338 K CA 1.442 57.584 56.287 -0.242 0.000 0.933 338 K CB -0.041 32.238 32.500 -0.369 0.000 0.721 338 K HN 0.271 nan 8.250 nan 0.000 0.447 339 Y N 0.982 121.307 120.300 0.042 0.000 2.485 339 Y HA 0.045 4.598 4.550 0.004 0.000 0.260 339 Y C 0.315 176.237 175.900 0.037 0.000 1.173 339 Y CA -0.426 57.700 58.100 0.042 0.000 1.252 339 Y CB -0.214 38.280 38.460 0.057 0.000 1.123 339 Y HN 0.200 nan 8.280 nan 0.000 0.524 340 N N 0.077 118.847 118.700 0.117 0.000 2.727 340 N HA -0.254 4.489 4.740 0.004 0.000 0.249 340 N C -1.295 174.260 175.510 0.075 0.000 1.048 340 N CA 0.613 53.706 53.050 0.072 0.000 0.714 340 N CB -1.798 36.706 38.487 0.029 0.000 0.959 340 N HN 0.468 nan 8.380 nan 0.000 0.544 341 L N -0.132 121.170 121.223 0.130 0.000 2.399 341 L HA 0.395 4.738 4.340 0.004 0.000 0.265 341 L C 1.199 178.074 176.870 0.009 0.000 1.089 341 L CA -0.550 54.338 54.840 0.080 0.000 0.802 341 L CB 0.820 43.043 42.059 0.273 0.000 1.180 341 L HN 0.377 nan 8.230 nan 0.000 0.454 342 N N 0.073 118.635 118.700 -0.229 0.000 2.571 342 N HA 0.111 4.854 4.740 0.004 0.000 0.298 342 N C -1.219 174.095 175.510 -0.328 0.000 1.671 342 N CA -0.423 52.496 53.050 -0.219 0.000 0.900 342 N CB 0.039 38.398 38.487 -0.213 0.000 1.365 342 N HN 0.344 nan 8.380 nan 0.000 0.493 343 Y N 0.335 120.556 120.300 -0.132 0.000 2.334 343 Y HA 0.312 4.865 4.550 0.004 0.000 0.328 343 Y C 0.478 176.120 175.900 -0.429 0.000 1.130 343 Y CA -0.871 56.997 58.100 -0.387 0.000 1.163 343 Y CB 1.045 39.041 38.460 -0.774 0.000 1.207 343 Y HN 0.016 nan 8.280 nan 0.000 0.471 344 D N 2.418 122.704 120.400 -0.190 0.000 2.393 344 D HA 0.050 4.693 4.640 0.004 0.000 0.232 344 D C -0.403 175.824 176.300 -0.121 0.000 1.192 344 D CA -0.234 53.694 54.000 -0.120 0.000 0.882 344 D CB 0.213 40.960 40.800 -0.088 0.000 1.038 344 D HN 0.555 nan 8.370 nan 0.000 0.499 345 W N 2.460 123.868 121.300 0.180 0.000 3.256 345 W HA 0.134 4.796 4.660 0.004 0.000 0.269 345 W C 1.791 178.352 176.519 0.070 0.000 1.310 345 W CA -0.475 57.005 57.345 0.226 0.000 1.673 345 W CB -0.096 29.504 29.460 0.234 0.000 1.115 345 W HN 0.390 nan 8.180 nan 0.000 0.686 346 N N -0.028 118.778 118.700 0.176 0.000 2.381 346 N HA -0.123 4.620 4.740 0.004 0.000 0.182 346 N C 1.336 176.806 175.510 -0.066 0.000 1.025 346 N CA 0.955 54.044 53.050 0.066 0.000 0.888 346 N CB 0.037 38.555 38.487 0.052 0.000 0.965 346 N HN -0.106 nan 8.380 nan 0.000 0.438 347 V N -0.278 119.521 119.914 -0.193 0.000 3.573 347 V HA -0.044 4.079 4.120 0.004 0.000 0.270 347 V C 0.279 176.096 176.094 -0.461 0.000 1.221 347 V CA 0.863 62.958 62.300 -0.341 0.000 1.163 347 V CB -0.893 30.657 31.823 -0.455 0.000 0.847 347 V HN 0.334 nan 8.190 nan 0.000 0.468 348 Y N -0.246 119.832 120.300 -0.370 0.000 2.458 348 Y HA 0.267 4.819 4.550 0.005 0.000 0.256 348 Y C 2.043 177.720 175.900 -0.372 0.000 1.159 348 Y CA -0.166 57.645 58.100 -0.481 0.000 1.261 348 Y CB 0.033 37.868 38.460 -1.041 0.000 1.119 348 Y HN 0.146 nan 8.280 nan 0.000 0.524 349 K N 0.186 120.519 120.400 -0.112 0.000 2.186 349 K HA -0.050 4.273 4.320 0.004 0.000 0.202 349 K C 1.622 178.291 176.600 0.114 0.000 1.052 349 K CA 0.632 56.980 56.287 0.101 0.000 0.965 349 K CB 0.069 32.645 32.500 0.126 0.000 0.746 349 K HN -0.010 nan 8.250 nan 0.000 0.457 350 K N 1.653 122.089 120.400 0.060 0.000 2.107 350 K HA -0.174 4.149 4.320 0.004 0.000 0.211 350 K C 0.589 177.261 176.600 0.121 0.000 1.049 350 K CA 1.301 57.634 56.287 0.077 0.000 0.927 350 K CB -0.344 32.179 32.500 0.040 0.000 0.714 350 K HN 0.213 nan 8.250 nan 0.000 0.452 351 Q N 0.316 120.202 119.800 0.143 0.000 2.450 351 Q HA 0.044 4.386 4.340 0.004 0.000 0.294 351 Q C -0.405 175.697 176.000 0.171 0.000 1.129 351 Q CA 0.693 56.606 55.803 0.184 0.000 0.970 351 Q CB 0.443 29.332 28.738 0.252 0.000 1.294 351 Q HN -0.011 nan 8.270 nan 0.000 0.453 352 R N -0.812 119.776 120.500 0.147 0.000 2.643 352 R HA 0.674 5.017 4.340 0.004 0.000 0.269 352 R C -0.787 175.543 176.300 0.049 0.000 1.037 352 R CA 0.614 56.775 56.100 0.102 0.000 0.894 352 R CB 2.096 32.446 30.300 0.083 0.000 1.238 352 R HN 0.838 nan 8.270 nan 0.000 0.459 353 G N 0.900 109.696 108.800 -0.008 0.000 2.318 353 G HA2 -0.146 3.816 3.960 0.004 0.000 0.367 353 G HA3 -0.146 3.816 3.960 0.004 0.000 0.367 353 G C -0.335 174.363 174.900 -0.336 0.000 1.260 353 G CA -0.315 44.676 45.100 -0.181 0.000 1.055 353 G HN 0.514 nan 8.290 nan 0.000 0.484 354 L N -0.293 120.460 121.223 -0.782 0.000 2.313 354 L HA 0.386 4.728 4.340 0.004 0.000 0.214 354 L C 0.599 176.979 176.870 -0.817 0.000 1.119 354 L CA 0.804 55.070 54.840 -0.956 0.000 0.809 354 L CB -0.231 40.934 42.059 -1.490 0.000 0.933 354 L HN 0.357 nan 8.230 nan 0.000 0.449 355 F N -2.634 117.209 119.950 -0.179 0.000 2.594 355 F HA 0.472 5.001 4.527 0.004 0.000 0.335 355 F C 0.452 176.271 175.800 0.031 0.000 1.058 355 F CA -0.862 57.092 58.000 -0.076 0.000 0.981 355 F CB 1.187 40.150 39.000 -0.061 0.000 1.289 355 F HN -0.456 nan 8.300 nan 0.000 0.490 356 S N 0.277 116.168 115.700 0.319 0.000 2.607 356 S HA 0.642 5.114 4.470 0.004 0.000 0.303 356 S C -1.880 172.969 174.600 0.414 0.000 1.086 356 S CA -0.434 57.996 58.200 0.383 0.000 0.995 356 S CB 1.536 65.026 63.200 0.485 0.000 1.084 356 S HN 0.409 nan 8.310 nan 0.000 0.507 357 F N 2.645 122.731 119.950 0.227 0.000 2.496 357 F HA 0.567 5.096 4.527 0.004 0.000 0.341 357 F C -1.091 174.855 175.800 0.243 0.000 1.134 357 F CA -1.083 56.988 58.000 0.118 0.000 0.968 357 F CB 0.840 39.801 39.000 -0.065 0.000 1.205 357 F HN 0.216 nan 8.300 nan 0.000 0.436 358 V N 9.699 129.565 119.914 -0.080 0.000 2.276 358 V HA 0.231 4.354 4.120 0.004 0.000 0.268 358 V C -1.810 174.149 176.094 -0.225 0.000 1.032 358 V CA -1.309 60.944 62.300 -0.078 0.000 0.810 358 V CB 0.989 32.758 31.823 -0.091 0.000 1.060 358 V HN 0.555 nan 8.190 nan 0.000 0.446 359 P HA -0.213 nan 4.420 nan 0.000 0.216 359 P C 1.979 179.242 177.300 -0.063 0.000 1.154 359 P CA 1.063 64.017 63.100 -0.243 0.000 0.865 359 P CB 0.285 31.958 31.700 -0.044 0.000 0.789 360 L N -1.356 119.846 121.223 -0.035 0.000 2.151 360 L HA -0.213 4.129 4.340 0.004 0.000 0.215 360 L C 1.855 178.697 176.870 -0.048 0.000 1.084 360 L CA 1.938 56.749 54.840 -0.049 0.000 0.764 360 L CB -1.178 40.803 42.059 -0.129 0.000 0.891 360 L HN -0.081 nan 8.230 nan 0.000 0.435 361 L N -0.913 120.287 121.223 -0.039 0.000 2.395 361 L HA 0.057 4.400 4.340 0.004 0.000 0.218 361 L C 2.612 179.482 176.870 -0.000 0.000 1.130 361 L CA 1.417 56.246 54.840 -0.018 0.000 0.826 361 L CB -1.682 40.374 42.059 -0.005 0.000 0.941 361 L HN 0.320 nan 8.230 nan 0.000 0.451 362 A N -0.163 122.660 122.820 0.005 0.000 1.927 362 A HA -0.284 4.038 4.320 0.004 0.000 0.220 362 A C 2.352 179.951 177.584 0.026 0.000 1.185 362 A CA 1.880 53.933 52.037 0.028 0.000 0.639 362 A CB -0.436 18.589 19.000 0.041 0.000 0.820 362 A HN 0.406 nan 8.150 nan 0.000 0.451 363 K N -1.495 118.916 120.400 0.018 0.000 2.103 363 K HA -0.107 4.215 4.320 0.004 0.000 0.207 363 K C 1.170 177.787 176.600 0.029 0.000 1.048 363 K CA 1.487 57.787 56.287 0.021 0.000 0.930 363 K CB -0.194 32.315 32.500 0.015 0.000 0.716 363 K HN 0.457 nan 8.250 nan 0.000 0.444 364 I N -0.064 120.519 120.570 0.021 0.000 4.018 364 I HA 0.059 4.232 4.170 0.004 0.000 0.337 364 I C 1.532 177.679 176.117 0.049 0.000 1.327 364 I CA -0.025 61.293 61.300 0.030 0.000 1.100 364 I CB 0.366 38.356 38.000 -0.017 0.000 1.025 364 I HN 0.004 nan 8.210 nan 0.000 0.396 365 A N 0.043 122.888 122.820 0.041 0.000 1.902 365 A HA -0.197 4.126 4.320 0.004 0.000 0.217 365 A C 2.172 179.787 177.584 0.051 0.000 1.181 365 A CA 1.758 53.820 52.037 0.041 0.000 0.623 365 A CB -0.269 18.756 19.000 0.043 0.000 0.818 365 A HN 0.345 nan 8.150 nan 0.000 0.443 366 E N -1.744 118.488 120.200 0.054 0.000 2.442 366 E HA -0.014 4.339 4.350 0.004 0.000 0.195 366 E C 1.615 178.221 176.600 0.010 0.000 1.030 366 E CA 0.292 56.713 56.400 0.034 0.000 0.869 366 E CB -0.213 29.499 29.700 0.020 0.000 0.857 366 E HN 0.676 nan 8.360 nan 0.000 0.505 367 H N -0.556 118.502 119.070 -0.020 0.000 2.547 367 H HA 0.186 4.745 4.556 0.004 0.000 0.272 367 H C 1.388 176.695 175.328 -0.035 0.000 0.971 367 H CA 0.496 56.521 56.048 -0.038 0.000 1.245 367 H CB 0.344 30.095 29.762 -0.018 0.000 1.440 367 H HN 0.175 nan 8.280 nan 0.000 0.540 368 L N 0.368 121.669 121.223 0.131 0.000 2.610 368 L HA -0.043 4.299 4.340 0.004 0.000 0.232 368 L C 1.746 178.584 176.870 -0.054 0.000 1.149 368 L CA 0.580 55.462 54.840 0.071 0.000 0.872 368 L CB 0.109 42.160 42.059 -0.014 0.000 0.992 368 L HN 0.106 nan 8.230 nan 0.000 0.447 369 K N -1.096 119.254 120.400 -0.082 0.000 2.334 369 K HA -0.023 4.299 4.320 0.004 0.000 0.195 369 K C 2.094 178.565 176.600 -0.214 0.000 1.045 369 K CA 1.065 57.259 56.287 -0.156 0.000 1.004 369 K CB 0.200 32.725 32.500 0.042 0.000 0.837 369 K HN 0.285 nan 8.250 nan 0.000 0.510 370 T N -0.394 113.990 114.554 -0.284 0.000 2.833 370 T HA -0.127 4.225 4.350 0.004 0.000 0.269 370 T C 0.932 175.230 174.700 -0.671 0.000 1.054 370 T CA 0.850 62.691 62.100 -0.432 0.000 1.135 370 T CB -0.359 68.220 68.868 -0.481 0.000 0.869 370 T HN 0.081 nan 8.240 nan 0.000 0.466 371 H N 0.486 119.373 119.070 -0.306 0.000 2.508 371 H HA 0.298 4.856 4.556 0.004 0.000 0.358 371 H C -0.174 174.867 175.328 -0.479 0.000 1.212 371 H CA -0.334 55.487 56.048 -0.378 0.000 1.356 371 H CB 0.364 30.012 29.762 -0.190 0.000 1.525 371 H HN 0.473 nan 8.280 nan 0.000 0.578 372 H N 0.577 119.717 119.070 0.117 0.000 2.595 372 H HA 0.267 4.825 4.556 0.004 0.000 0.264 372 H C 0.236 175.363 175.328 -0.335 0.000 1.503 372 H CA -0.104 55.881 56.048 -0.104 0.000 1.142 372 H CB -0.036 29.762 29.762 0.061 0.000 1.554 372 H HN 0.314 nan 8.280 nan 0.000 0.501 373 I N 0.959 121.262 120.570 -0.446 0.000 2.406 373 I HA 0.310 4.483 4.170 0.004 0.000 0.290 373 I C -1.391 174.347 176.117 -0.631 0.000 0.999 373 I CA -0.986 60.053 61.300 -0.435 0.000 1.124 373 I CB 0.955 38.854 38.000 -0.169 0.000 1.289 373 I HN 0.136 nan 8.210 nan 0.000 0.441 374 Y N 7.584 127.825 120.300 -0.098 0.000 2.377 374 Y HA 0.660 5.213 4.550 0.004 0.000 0.339 374 Y C 0.036 175.874 175.900 -0.103 0.000 1.011 374 Y CA -0.816 57.229 58.100 -0.092 0.000 1.093 374 Y CB 1.832 40.234 38.460 -0.098 0.000 1.201 374 Y HN 0.437 nan 8.280 nan 0.000 0.455 375 I N 3.074 123.697 120.570 0.088 0.000 2.841 375 I HA 0.477 4.650 4.170 0.004 0.000 0.298 375 I C -1.534 174.610 176.117 0.045 0.000 1.304 375 I CA -1.107 60.210 61.300 0.028 0.000 1.019 375 I CB 1.718 39.718 38.000 -0.000 0.000 1.282 375 I HN 0.545 nan 8.210 nan 0.000 0.432 376 I N 5.101 125.686 120.570 0.024 0.000 2.696 376 I HA 0.125 4.298 4.170 0.004 0.000 0.284 376 I C 1.414 177.558 176.117 0.046 0.000 1.129 376 I CA 0.249 61.564 61.300 0.024 0.000 1.410 376 I CB 0.358 38.349 38.000 -0.015 0.000 1.399 376 I HN 0.580 nan 8.210 nan 0.000 0.579 377 N N 2.860 121.588 118.700 0.047 0.000 2.322 377 N HA -0.258 4.484 4.740 0.004 0.000 0.189 377 N C 0.971 176.524 175.510 0.072 0.000 1.012 377 N CA 1.631 54.713 53.050 0.053 0.000 0.880 377 N CB -0.481 38.033 38.487 0.044 0.000 0.967 377 N HN 0.793 nan 8.380 nan 0.000 0.439 378 N N -1.928 116.835 118.700 0.105 0.000 2.254 378 N HA 0.135 4.877 4.740 0.004 0.000 0.190 378 N C 1.089 176.717 175.510 0.196 0.000 1.107 378 N CA 0.409 53.567 53.050 0.180 0.000 0.869 378 N CB 0.789 39.428 38.487 0.253 0.000 0.983 378 N HN 0.187 nan 8.380 nan 0.000 0.487 379 G N 1.300 110.179 108.800 0.132 0.000 2.253 379 G HA2 -0.258 3.704 3.960 0.004 0.000 0.209 379 G HA3 -0.258 3.704 3.960 0.004 0.000 0.209 379 G C 0.044 175.044 174.900 0.167 0.000 0.997 379 G CA -0.378 44.762 45.100 0.067 0.000 0.640 379 G HN 0.382 nan 8.290 nan 0.000 0.496 380 R N 0.482 121.141 120.500 0.265 0.000 2.640 380 R HA 0.525 4.867 4.340 0.004 0.000 0.270 380 R C -0.550 175.781 176.300 0.050 0.000 1.024 380 R CA 0.398 56.590 56.100 0.154 0.000 1.085 380 R CB 0.039 30.252 30.300 -0.144 0.000 0.963 380 R HN 0.293 nan 8.270 nan 0.000 0.426 381 I N 3.583 124.214 120.570 0.102 0.000 2.534 381 I HA 0.063 4.235 4.170 0.004 0.000 0.286 381 I C -0.859 175.370 176.117 0.186 0.000 1.094 381 I CA -0.832 60.514 61.300 0.076 0.000 1.055 381 I CB 1.926 39.924 38.000 -0.003 0.000 1.225 381 I HN 0.618 nan 8.210 nan 0.000 0.435 382 N N 5.320 124.119 118.700 0.165 0.000 2.400 382 N HA 0.076 4.819 4.740 0.004 0.000 0.267 382 N C 0.736 176.190 175.510 -0.093 0.000 1.208 382 N CA 0.207 53.335 53.050 0.130 0.000 0.951 382 N CB 1.040 39.584 38.487 0.095 0.000 1.227 382 N HN 0.401 nan 8.380 nan 0.000 0.488 383 V N 2.271 122.105 119.914 -0.134 0.000 2.453 383 V HA -0.200 3.922 4.120 0.004 0.000 0.247 383 V C 1.970 177.947 176.094 -0.194 0.000 1.048 383 V CA 1.983 64.149 62.300 -0.224 0.000 1.049 383 V CB -0.648 31.082 31.823 -0.156 0.000 0.672 383 V HN 0.833 nan 8.190 nan 0.000 0.457 384 S N 0.698 116.302 115.700 -0.160 0.000 2.528 384 S HA -0.066 4.407 4.470 0.004 0.000 0.244 384 S C 1.544 176.082 174.600 -0.104 0.000 0.982 384 S CA 1.003 59.129 58.200 -0.123 0.000 0.953 384 S CB -0.401 62.726 63.200 -0.122 0.000 0.754 384 S HN 0.604 nan 8.310 nan 0.000 0.529 385 G N 0.705 109.431 108.800 -0.123 0.000 3.707 385 G HA2 0.540 4.503 3.960 0.004 0.000 0.286 385 G HA3 0.540 4.503 3.960 0.004 0.000 0.286 385 G C -0.105 174.719 174.900 -0.127 0.000 1.112 385 G CA -0.535 44.503 45.100 -0.104 0.000 0.861 385 G HN 0.524 nan 8.290 nan 0.000 0.534 386 I N 2.001 122.483 120.570 -0.146 0.000 2.428 386 I HA 0.220 4.392 4.170 0.004 0.000 0.279 386 I C 0.034 176.106 176.117 -0.075 0.000 1.040 386 I CA -0.388 60.825 61.300 -0.144 0.000 1.171 386 I CB 1.448 39.292 38.000 -0.260 0.000 1.312 386 I HN -0.128 nan 8.210 nan 0.000 0.470 387 T N 3.775 118.303 114.554 -0.044 0.000 2.849 387 T HA 0.089 4.442 4.350 0.004 0.000 0.284 387 T C 1.323 176.020 174.700 -0.005 0.000 1.004 387 T CA -0.626 61.463 62.100 -0.020 0.000 1.021 387 T CB 1.599 70.461 68.868 -0.011 0.000 1.013 387 T HN 0.554 nan 8.240 nan 0.000 0.527 388 K N 0.909 121.312 120.400 0.004 0.000 2.173 388 K HA -0.239 4.084 4.320 0.004 0.000 0.207 388 K C 1.478 178.089 176.600 0.019 0.000 1.046 388 K CA 1.799 58.096 56.287 0.016 0.000 0.929 388 K CB -0.105 32.405 32.500 0.016 0.000 0.720 388 K HN 0.409 nan 8.250 nan 0.000 0.453 389 N N 0.464 119.172 118.700 0.013 0.000 2.216 389 N HA -0.093 4.649 4.740 0.004 0.000 0.183 389 N C 1.275 176.797 175.510 0.019 0.000 1.017 389 N CA 1.145 54.204 53.050 0.014 0.000 0.861 389 N CB -0.236 38.253 38.487 0.003 0.000 0.986 389 N HN 0.286 nan 8.380 nan 0.000 0.428 390 N N 0.484 119.192 118.700 0.014 0.000 2.207 390 N HA -0.075 4.667 4.740 0.004 0.000 0.182 390 N C 1.806 177.334 175.510 0.030 0.000 1.020 390 N CA 1.276 54.340 53.050 0.023 0.000 0.858 390 N CB 0.051 38.536 38.487 -0.003 0.000 0.991 390 N HN 0.125 nan 8.380 nan 0.000 0.427 391 V N 1.122 121.048 119.914 0.021 0.000 2.236 391 V HA -0.339 3.783 4.120 0.004 0.000 0.255 391 V C 2.225 178.268 176.094 -0.085 0.000 1.068 391 V CA 2.512 64.822 62.300 0.017 0.000 1.044 391 V CB -1.132 30.715 31.823 0.040 0.000 0.653 391 V HN 0.189 nan 8.190 nan 0.000 0.448 392 D N -0.335 120.023 120.400 -0.069 0.000 2.156 392 D HA -0.309 4.333 4.640 0.004 0.000 0.190 392 D C 2.039 178.160 176.300 -0.298 0.000 0.998 392 D CA 2.433 56.307 54.000 -0.210 0.000 0.842 392 D CB -0.693 40.120 40.800 0.022 0.000 0.974 392 D HN 0.609 nan 8.370 nan 0.000 0.447 393 Y N 0.778 120.958 120.300 -0.200 0.000 2.069 393 Y HA -0.246 4.307 4.550 0.004 0.000 0.278 393 Y C 2.426 178.184 175.900 -0.237 0.000 1.175 393 Y CA 2.182 60.172 58.100 -0.183 0.000 1.134 393 Y CB -0.632 37.767 38.460 -0.100 0.000 0.965 393 Y HN 0.124 nan 8.280 nan 0.000 0.498 394 I N -0.112 120.354 120.570 -0.173 0.000 2.099 394 I HA -0.397 3.776 4.170 0.004 0.000 0.239 394 I C 2.708 178.618 176.117 -0.345 0.000 1.066 394 I CA 1.557 62.722 61.300 -0.226 0.000 1.324 394 I CB -0.965 37.011 38.000 -0.040 0.000 1.037 394 I HN 0.345 nan 8.210 nan 0.000 0.401 395 A N 0.273 122.865 122.820 -0.380 0.000 1.902 395 A HA -0.287 4.035 4.320 0.004 0.000 0.217 395 A C 2.006 179.242 177.584 -0.580 0.000 1.181 395 A CA 2.178 53.903 52.037 -0.520 0.000 0.623 395 A CB -0.722 17.936 19.000 -0.570 0.000 0.818 395 A HN 0.497 nan 8.150 nan 0.000 0.443 396 D N -0.075 119.866 120.400 -0.765 0.000 2.108 396 D HA -0.200 4.442 4.640 0.004 0.000 0.190 396 D C 1.758 177.772 176.300 -0.477 0.000 0.995 396 D CA 1.658 55.336 54.000 -0.537 0.000 0.834 396 D CB -0.152 40.364 40.800 -0.474 0.000 0.967 396 D HN 0.137 nan 8.370 nan 0.000 0.446 397 K N 0.211 120.238 120.400 -0.622 0.000 2.160 397 K HA -0.098 4.224 4.320 0.004 0.000 0.206 397 K C 2.389 178.674 176.600 -0.525 0.000 1.047 397 K CA 0.423 56.283 56.287 -0.711 0.000 0.930 397 K CB -0.583 31.346 32.500 -0.951 0.000 0.720 397 K HN 0.431 nan 8.250 nan 0.000 0.450 398 I N 0.199 120.516 120.570 -0.422 0.000 2.226 398 I HA -0.340 3.833 4.170 0.004 0.000 0.245 398 I C 2.286 178.224 176.117 -0.299 0.000 1.100 398 I CA 0.996 62.109 61.300 -0.311 0.000 1.374 398 I CB -0.218 37.599 38.000 -0.304 0.000 1.057 398 I HN 0.119 nan 8.210 nan 0.000 0.413 399 C N 0.196 119.283 119.300 -0.356 0.000 2.508 399 C HA -0.137 4.325 4.460 0.004 0.000 0.280 399 C C 2.720 177.278 174.990 -0.720 0.000 1.262 399 C CA 0.212 59.006 59.018 -0.374 0.000 1.706 399 C CB -0.952 26.643 27.740 -0.241 0.000 2.078 399 C HN 0.483 nan 8.230 nan 0.000 0.480 400 L N 0.744 121.364 121.223 -1.006 0.000 2.010 400 L HA -0.266 4.076 4.340 0.004 0.000 0.219 400 L C 2.721 179.297 176.870 -0.490 0.000 1.077 400 L CA 2.256 56.551 54.840 -0.908 0.000 0.773 400 L CB -0.462 41.289 42.059 -0.513 0.000 0.892 400 L HN 0.396 nan 8.230 nan 0.000 0.436 401 S N -0.745 114.708 115.700 -0.411 0.000 2.383 401 S HA -0.143 4.329 4.470 0.004 0.000 0.227 401 S C 1.899 176.344 174.600 -0.258 0.000 1.026 401 S CA 1.172 59.175 58.200 -0.329 0.000 0.981 401 S CB -0.276 62.775 63.200 -0.250 0.000 0.818 401 S HN 0.424 nan 8.310 nan 0.000 0.472 402 L N 0.868 121.967 121.223 -0.208 0.000 2.083 402 L HA -0.057 4.286 4.340 0.004 0.000 0.209 402 L C 2.667 179.512 176.870 -0.042 0.000 1.083 402 L CA 1.452 56.238 54.840 -0.089 0.000 0.752 402 L CB -0.400 41.647 42.059 -0.020 0.000 0.899 402 L HN 0.380 nan 8.230 nan 0.000 0.433 403 S N -0.626 115.015 115.700 -0.098 0.000 2.453 403 S HA -0.146 4.326 4.470 0.004 0.000 0.231 403 S C 1.301 175.891 174.600 -0.016 0.000 1.005 403 S CA 0.463 58.652 58.200 -0.018 0.000 0.949 403 S CB -0.140 63.063 63.200 0.004 0.000 0.774 403 S HN 0.456 nan 8.310 nan 0.000 0.510 404 Q N 1.626 121.381 119.800 -0.074 0.000 2.800 404 Q HA 0.294 4.636 4.340 0.004 0.000 0.261 404 Q C -0.234 175.753 176.000 -0.022 0.000 1.093 404 Q CA 0.248 56.018 55.803 -0.055 0.000 0.943 404 Q CB -0.452 28.210 28.738 -0.128 0.000 1.591 404 Q HN 0.625 nan 8.270 nan 0.000 0.429 405 I N 0.000 120.574 120.570 0.007 0.000 2.984 405 I HA 0.000 4.173 4.170 0.004 0.000 0.288 405 I CA 0.000 61.313 61.300 0.022 0.000 1.566 405 I CB 0.000 38.017 38.000 0.028 0.000 1.214 405 I HN 0.000 nan 8.210 nan 0.000 0.494