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 3kjx_1_C DATA FIRST_RESID 8 DATA SEQUENCE PLTLRDVSEA SGVSEXTVSR VLRNRGDVSD ATRARVLAAA KELGYVPNKI DATA SEQUENCE AGALASNRVN LVAVIIPSLS NXVFPEVLTG INQVLEDTEL QPVVGVTDYL DATA SEQUENCE PEKEEKVLYE XLSWRPSGVI IAGLEHSEAA RAXLDAAGIP VVEIXDSDGK DATA SEQUENCE PVDAXVGISH RRAGREXAQA ILKAGYRRIG FXGTKXPLDY RARKRFEGFT DATA SEQUENCE EVLGKNGVEI EDREFYSGGS ALAKGREXTQ AXLERSPDLD FLYYSNDXIA DATA SEQUENCE AGGLLYLLEQ GIDIPGQIGL AGFNNVELLQ GLPRKLATXD ACRLEIGRKA DATA SEQUENCE AEIIAKRLED PEAEIETRIT LEPKISYGDT LKR 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.339 177.300 0.065 0.000 1.155 8 P CA 0.000 63.120 63.100 0.034 0.000 0.800 8 P CB 0.000 31.713 31.700 0.022 0.000 0.726 9 L N 0.935 122.229 121.223 0.118 0.000 2.488 9 L HA 0.802 5.142 4.340 0.000 0.000 0.249 9 L C 1.027 178.028 176.870 0.218 0.000 1.151 9 L CA -0.305 54.634 54.840 0.166 0.000 0.806 9 L CB 1.029 43.240 42.059 0.253 0.000 1.261 9 L HN 0.810 nan 8.230 nan 0.000 0.484 10 T N -3.591 111.017 114.554 0.091 0.000 2.841 10 T HA 0.364 4.714 4.350 0.000 0.000 0.296 10 T C 0.632 175.160 174.700 -0.288 0.000 1.166 10 T CA -0.865 61.249 62.100 0.024 0.000 1.007 10 T CB 1.044 69.916 68.868 0.008 0.000 1.253 10 T HN 0.398 nan 8.240 nan 0.000 0.511 11 L N 0.165 121.227 121.223 -0.267 0.000 2.349 11 L HA -0.015 4.325 4.340 0.000 0.000 0.220 11 L C 2.976 179.706 176.870 -0.233 0.000 1.130 11 L CA 1.082 55.713 54.840 -0.348 0.000 0.791 11 L CB -0.410 41.554 42.059 -0.160 0.000 0.918 11 L HN 0.725 nan 8.230 nan 0.000 0.444 12 R N 0.142 120.552 120.500 -0.151 0.000 2.092 12 R HA -0.149 4.191 4.340 0.000 0.000 0.231 12 R C 1.686 177.920 176.300 -0.109 0.000 1.119 12 R CA 1.458 57.498 56.100 -0.102 0.000 0.970 12 R CB -0.005 30.258 30.300 -0.061 0.000 0.864 12 R HN 0.365 nan 8.270 nan 0.000 0.440 13 D N -0.129 120.193 120.400 -0.131 0.000 2.144 13 D HA -0.109 4.531 4.640 0.000 0.000 0.200 13 D C 1.874 178.096 176.300 -0.129 0.000 0.978 13 D CA 1.124 55.061 54.000 -0.105 0.000 0.833 13 D CB 0.125 40.877 40.800 -0.080 0.000 0.961 13 D HN 0.129 nan 8.370 nan 0.000 0.470 14 V N 0.848 120.629 119.914 -0.223 0.000 2.548 14 V HA -0.172 3.948 4.120 0.000 0.000 0.249 14 V C 2.614 178.631 176.094 -0.127 0.000 1.055 14 V CA 1.483 63.662 62.300 -0.201 0.000 1.065 14 V CB -0.334 31.287 31.823 -0.338 0.000 0.681 14 V HN 0.160 nan 8.190 nan 0.000 0.462 15 S N 0.107 115.733 115.700 -0.124 0.000 2.345 15 S HA -0.226 4.244 4.470 0.000 0.000 0.220 15 S C 1.975 176.540 174.600 -0.059 0.000 1.031 15 S CA 1.884 60.036 58.200 -0.081 0.000 0.996 15 S CB -0.245 62.910 63.200 -0.075 0.000 0.882 15 S HN 0.721 nan 8.310 nan 0.000 0.445 16 E N 0.754 120.920 120.200 -0.057 0.000 2.150 16 E HA -0.046 4.304 4.350 0.000 0.000 0.193 16 E C 2.198 178.777 176.600 -0.035 0.000 0.985 16 E CA 0.988 57.363 56.400 -0.040 0.000 0.814 16 E CB -0.254 29.424 29.700 -0.037 0.000 0.752 16 E HN 0.641 nan 8.360 nan 0.000 0.466 17 A N 0.511 123.307 122.820 -0.041 0.000 2.123 17 A HA 0.013 4.333 4.320 0.000 0.000 0.214 17 A C 2.137 179.705 177.584 -0.027 0.000 1.152 17 A CA 0.827 52.846 52.037 -0.030 0.000 0.728 17 A CB 0.109 19.091 19.000 -0.030 0.000 0.814 17 A HN 0.100 nan 8.150 nan 0.000 0.464 18 S N -2.259 113.421 115.700 -0.034 0.000 2.497 18 S HA 0.366 4.836 4.470 0.000 0.000 0.221 18 S C 1.385 175.972 174.600 -0.023 0.000 1.037 18 S CA 1.189 59.373 58.200 -0.028 0.000 0.920 18 S CB 0.045 63.225 63.200 -0.034 0.000 0.800 18 S HN 1.600 nan 8.310 nan 0.000 0.505 19 G N 1.005 109.789 108.800 -0.026 0.000 2.143 19 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 19 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 19 G C 0.176 175.064 174.900 -0.021 0.000 0.981 19 G CA 0.441 45.528 45.100 -0.021 0.000 0.665 19 G HN 1.310 nan 8.290 nan 0.000 0.528 20 V N -1.640 118.259 119.914 -0.025 0.000 3.019 20 V HA 0.949 5.069 4.120 0.000 0.000 0.317 20 V C 0.765 176.842 176.094 -0.028 0.000 1.094 20 V CA -0.078 62.208 62.300 -0.023 0.000 1.000 20 V CB 1.551 33.362 31.823 -0.021 0.000 1.060 20 V HN 1.453 nan 8.190 nan 0.000 0.443 21 S N 1.117 116.802 115.700 -0.024 0.000 2.584 21 S HA 0.287 4.757 4.470 0.000 0.000 0.270 21 S C 0.136 174.717 174.600 -0.033 0.000 1.346 21 S CA -0.319 57.865 58.200 -0.026 0.000 1.018 21 S CB 0.094 63.282 63.200 -0.019 0.000 0.899 21 S HN 0.887 nan 8.310 nan 0.000 0.542 25 V N 2.082 121.982 119.914 -0.024 0.000 2.343 25 V HA -0.136 3.984 4.120 0.000 0.000 0.247 25 V C 2.607 178.694 176.094 -0.012 0.000 1.051 25 V CA 2.520 64.803 62.300 -0.029 0.000 1.036 25 V CB -0.400 31.384 31.823 -0.065 0.000 0.654 25 V HN 0.595 nan 8.190 nan 0.000 0.451 26 S N -0.771 114.923 115.700 -0.010 0.000 2.447 26 S HA -0.149 4.321 4.470 0.000 0.000 0.233 26 S C 2.074 176.681 174.600 0.011 0.000 1.006 26 S CA 1.282 59.486 58.200 0.007 0.000 0.957 26 S CB -0.217 62.986 63.200 0.004 0.000 0.773 26 S HN 0.588 nan 8.310 nan 0.000 0.507 27 R N -0.246 120.257 120.500 0.005 0.000 2.173 27 R HA 0.141 4.481 4.340 0.000 0.000 0.208 27 R C 2.131 178.436 176.300 0.008 0.000 1.035 27 R CA 0.934 57.037 56.100 0.006 0.000 1.004 27 R CB -0.152 30.149 30.300 0.002 0.000 0.917 27 R HN 0.299 nan 8.270 nan 0.000 0.462 28 V N 0.985 120.904 119.914 0.008 0.000 2.283 28 V HA -0.166 3.954 4.120 0.000 0.000 0.243 28 V C 1.460 177.566 176.094 0.020 0.000 1.039 28 V CA 1.247 63.554 62.300 0.011 0.000 1.016 28 V CB -0.237 31.591 31.823 0.008 0.000 0.650 28 V HN 0.188 nan 8.190 nan 0.000 0.449 29 L N 0.404 121.645 121.223 0.030 0.000 2.885 29 L HA 0.031 4.371 4.340 0.000 0.000 0.258 29 L C 1.635 178.524 176.870 0.032 0.000 1.146 29 L CA 1.470 56.337 54.840 0.045 0.000 0.922 29 L CB -1.308 40.800 42.059 0.082 0.000 1.138 29 L HN 0.316 nan 8.230 nan 0.000 0.431 30 R N -2.166 118.346 120.500 0.021 0.000 2.495 30 R HA 0.132 4.473 4.340 0.000 0.000 0.299 30 R C 0.395 176.701 176.300 0.010 0.000 0.902 30 R CA 0.118 56.227 56.100 0.015 0.000 1.103 30 R CB 0.312 30.620 30.300 0.014 0.000 1.750 30 R HN 0.126 nan 8.270 nan 0.000 0.480 31 N N 0.702 119.407 118.700 0.010 0.000 2.936 31 N HA -0.225 4.515 4.740 0.000 0.000 0.236 31 N C 0.060 175.573 175.510 0.006 0.000 0.930 31 N CA 1.381 54.435 53.050 0.007 0.000 0.966 31 N CB -0.930 37.560 38.487 0.006 0.000 1.090 31 N HN 0.276 nan 8.380 nan 0.000 0.592 32 R N 1.103 121.607 120.500 0.006 0.000 2.738 32 R HA 0.451 4.791 4.340 0.000 0.000 0.275 32 R C 1.184 177.486 176.300 0.004 0.000 1.121 32 R CA 0.596 56.699 56.100 0.005 0.000 1.207 32 R CB -0.095 30.208 30.300 0.006 0.000 1.141 32 R HN 0.230 nan 8.270 nan 0.000 0.571 33 G N 1.266 110.067 108.800 0.003 0.000 2.894 33 G HA2 -0.305 3.655 3.960 0.000 0.000 0.247 33 G HA3 -0.305 3.655 3.960 0.000 0.000 0.247 33 G C -0.001 174.900 174.900 0.001 0.000 1.442 33 G CA 0.094 45.195 45.100 0.002 0.000 0.897 33 G HN 0.801 nan 8.290 nan 0.000 0.550 34 D N -0.866 119.534 120.400 0.000 0.000 2.196 34 D HA 0.161 4.801 4.640 0.000 0.000 0.228 34 D C 1.347 177.647 176.300 0.000 0.000 1.028 34 D CA 1.732 55.732 54.000 0.000 0.000 0.924 34 D CB -0.398 40.401 40.800 -0.000 0.000 1.025 34 D HN 1.491 nan 8.370 nan 0.000 0.438 35 V N 1.036 120.950 119.914 -0.001 0.000 3.605 35 V HA -0.206 3.914 4.120 0.000 0.000 0.507 35 V C 0.448 176.542 176.094 -0.001 0.000 0.682 35 V CA 0.305 62.604 62.300 -0.001 0.000 2.051 35 V CB -1.914 29.909 31.823 -0.001 0.000 2.472 35 V HN 0.552 nan 8.190 nan 0.000 0.509 36 S N 3.131 118.830 115.700 -0.001 0.000 2.563 36 S HA 0.092 4.562 4.470 0.000 0.000 0.284 36 S C 0.766 175.366 174.600 -0.000 0.000 1.331 36 S CA 0.129 58.328 58.200 -0.001 0.000 1.047 36 S CB 0.845 64.044 63.200 -0.001 0.000 0.859 36 S HN 0.792 nan 8.310 nan 0.000 0.514 37 D N 1.745 122.145 120.400 0.000 0.000 2.390 37 D HA 0.049 4.689 4.640 0.000 0.000 0.235 37 D C 1.499 177.799 176.300 0.001 0.000 1.040 37 D CA 0.946 54.947 54.000 0.001 0.000 0.923 37 D CB -0.085 40.716 40.800 0.001 0.000 0.886 37 D HN 0.733 nan 8.370 nan 0.000 0.532 38 A N -0.611 122.209 122.820 -0.000 0.000 2.108 38 A HA 0.037 4.357 4.320 0.000 0.000 0.206 38 A C 2.178 179.761 177.584 -0.001 0.000 1.212 38 A CA 0.283 52.319 52.037 -0.001 0.000 0.843 38 A CB 0.190 19.189 19.000 -0.001 0.000 0.902 38 A HN 0.057 nan 8.150 nan 0.000 0.477 39 T N 0.005 114.557 114.554 -0.002 0.000 3.014 39 T HA -0.024 4.326 4.350 0.000 0.000 0.263 39 T C 1.974 176.672 174.700 -0.002 0.000 1.078 39 T CA 1.007 63.105 62.100 -0.003 0.000 1.135 39 T CB -0.145 68.721 68.868 -0.004 0.000 0.895 39 T HN 0.458 nan 8.240 nan 0.000 0.480 40 R N 1.480 121.980 120.500 -0.000 0.000 2.073 40 R HA 0.037 4.377 4.340 0.000 0.000 0.234 40 R C 2.870 179.172 176.300 0.003 0.000 1.134 40 R CA 1.328 57.429 56.100 0.002 0.000 0.952 40 R CB -0.564 29.738 30.300 0.004 0.000 0.850 40 R HN 0.328 nan 8.270 nan 0.000 0.433 41 A N 1.672 124.493 122.820 0.003 0.000 1.917 41 A HA -0.235 4.085 4.320 0.000 0.000 0.219 41 A C 2.144 179.729 177.584 0.002 0.000 1.182 41 A CA 1.577 53.616 52.037 0.003 0.000 0.633 41 A CB -0.466 18.536 19.000 0.002 0.000 0.819 41 A HN 0.263 nan 8.150 nan 0.000 0.448 42 R N -0.874 119.625 120.500 -0.000 0.000 2.073 42 R HA -0.082 4.258 4.340 0.000 0.000 0.234 42 R C 2.074 178.372 176.300 -0.004 0.000 1.134 42 R CA 1.527 57.625 56.100 -0.003 0.000 0.952 42 R CB -0.698 29.599 30.300 -0.006 0.000 0.850 42 R HN 0.401 nan 8.270 nan 0.000 0.433 43 V N 1.715 121.627 119.914 -0.004 0.000 2.343 43 V HA -0.213 3.907 4.120 0.000 0.000 0.247 43 V C 2.341 178.439 176.094 0.006 0.000 1.051 43 V CA 1.632 63.928 62.300 -0.006 0.000 1.036 43 V CB -0.441 31.378 31.823 -0.007 0.000 0.654 43 V HN 0.280 nan 8.190 nan 0.000 0.451 44 L N -0.068 121.163 121.223 0.013 0.000 2.141 44 L HA -0.119 4.221 4.340 0.000 0.000 0.209 44 L C 2.645 179.529 176.870 0.023 0.000 1.094 44 L CA 1.399 56.253 54.840 0.024 0.000 0.763 44 L CB -0.690 41.381 42.059 0.019 0.000 0.908 44 L HN 0.368 nan 8.230 nan 0.000 0.437 45 A N -0.084 122.745 122.820 0.014 0.000 1.898 45 A HA -0.025 4.295 4.320 0.000 0.000 0.214 45 A C 2.528 180.120 177.584 0.013 0.000 1.183 45 A CA 1.277 53.322 52.037 0.012 0.000 0.622 45 A CB -0.558 18.446 19.000 0.007 0.000 0.824 45 A HN 0.346 nan 8.150 nan 0.000 0.444 46 A N -0.045 122.779 122.820 0.007 0.000 1.972 46 A HA 0.166 4.486 4.320 0.000 0.000 0.219 46 A C 2.424 180.018 177.584 0.016 0.000 1.169 46 A CA 1.999 54.038 52.037 0.002 0.000 0.635 46 A CB -0.815 18.176 19.000 -0.014 0.000 0.810 46 A HN 0.948 nan 8.150 nan 0.000 0.446 47 A N -0.216 122.624 122.820 0.034 0.000 1.872 47 A HA -0.102 4.219 4.320 0.000 0.000 0.214 47 A C 2.124 179.762 177.584 0.091 0.000 1.187 47 A CA 1.821 53.913 52.037 0.090 0.000 0.614 47 A CB -0.417 18.661 19.000 0.131 0.000 0.826 47 A HN 0.529 nan 8.150 nan 0.000 0.442 48 K N 0.389 120.822 120.400 0.055 0.000 2.097 48 K HA -0.208 4.112 4.320 0.000 0.000 0.206 48 K C 1.996 178.615 176.600 0.031 0.000 1.049 48 K CA 1.722 58.032 56.287 0.038 0.000 0.933 48 K CB -0.177 32.338 32.500 0.024 0.000 0.717 48 K HN 0.754 nan 8.250 nan 0.000 0.442 49 E N 0.313 120.529 120.200 0.027 0.000 2.216 49 E HA -0.151 4.199 4.350 0.000 0.000 0.192 49 E C 2.001 178.617 176.600 0.025 0.000 0.988 49 E CA 0.600 57.012 56.400 0.020 0.000 0.834 49 E CB -0.185 29.523 29.700 0.013 0.000 0.772 49 E HN 0.298 nan 8.360 nan 0.000 0.479 50 L N 0.082 121.327 121.223 0.038 0.000 2.131 50 L HA 0.107 4.447 4.340 0.000 0.000 0.206 50 L C 1.671 178.577 176.870 0.059 0.000 1.087 50 L CA 1.101 55.969 54.840 0.046 0.000 0.767 50 L CB -0.087 42.004 42.059 0.054 0.000 0.917 50 L HN 0.579 nan 8.230 nan 0.000 0.441 51 G N -1.743 107.100 108.800 0.071 0.000 2.168 51 G HA2 -0.312 3.649 3.960 0.000 0.000 0.197 51 G HA3 -0.312 3.649 3.960 0.000 0.000 0.197 51 G C -0.054 174.888 174.900 0.070 0.000 0.997 51 G CA -0.392 44.739 45.100 0.051 0.000 0.658 51 G HN 0.182 nan 8.290 nan 0.000 0.513 52 Y N 1.407 121.699 120.300 -0.013 0.000 2.402 52 Y HA 0.489 5.039 4.550 0.000 0.000 0.333 52 Y C 0.268 176.158 175.900 -0.016 0.000 1.076 52 Y CA -0.198 57.894 58.100 -0.014 0.000 1.299 52 Y CB 1.088 39.541 38.460 -0.012 0.000 1.197 52 Y HN 0.148 nan 8.280 nan 0.000 0.517 53 V N 9.165 128.682 119.914 -0.662 0.000 2.409 53 V HA 0.348 4.468 4.120 0.000 0.000 0.291 53 V C -1.961 173.699 176.094 -0.725 0.000 1.020 53 V CA -1.919 60.099 62.300 -0.470 0.000 0.848 53 V CB 1.233 32.887 31.823 -0.281 0.000 0.990 53 V HN 0.756 nan 8.190 nan 0.000 0.430 54 P HA 0.065 nan 4.420 nan 0.000 0.270 54 P C -0.586 176.617 177.300 -0.162 0.000 1.223 54 P CA -0.320 62.678 63.100 -0.169 0.000 0.785 54 P CB 0.731 32.450 31.700 0.033 0.000 0.923 55 N N 1.623 120.276 118.700 -0.079 0.000 2.488 55 N HA 0.058 4.798 4.740 0.000 0.000 0.274 55 N C 0.072 175.557 175.510 -0.041 0.000 1.111 55 N CA 0.066 53.076 53.050 -0.066 0.000 0.974 55 N CB 0.342 38.813 38.487 -0.026 0.000 1.089 55 N HN 0.310 nan 8.380 nan 0.000 0.465 56 K N 3.458 123.827 120.400 -0.052 0.000 2.564 56 K HA 0.216 4.536 4.320 0.000 0.000 0.201 56 K C 0.778 177.358 176.600 -0.034 0.000 1.086 56 K CA 0.080 56.346 56.287 -0.035 0.000 1.062 56 K CB 0.414 32.891 32.500 -0.038 0.000 0.849 56 K HN 0.602 nan 8.250 nan 0.000 0.529 57 I N -3.655 116.891 120.570 -0.040 0.000 4.057 57 I HA 0.289 4.459 4.170 0.000 0.000 0.334 57 I C 1.552 177.659 176.117 -0.017 0.000 1.308 57 I CA -0.041 61.239 61.300 -0.034 0.000 1.125 57 I CB 0.498 38.461 38.000 -0.061 0.000 1.034 57 I HN -0.156 nan 8.210 nan 0.000 0.401 58 A N 1.976 124.788 122.820 -0.013 0.000 2.264 58 A HA 0.293 4.613 4.320 0.000 0.000 0.207 58 A C 1.860 179.445 177.584 0.001 0.000 1.196 58 A CA 0.867 52.902 52.037 -0.003 0.000 0.778 58 A CB -1.299 17.701 19.000 0.000 0.000 0.779 58 A HN 0.548 nan 8.150 nan 0.000 0.483 59 G N -0.577 108.224 108.800 0.001 0.000 2.622 59 G HA2 0.404 4.364 3.960 0.000 0.000 0.156 59 G HA3 0.404 4.364 3.960 0.000 0.000 0.156 59 G C 0.557 175.460 174.900 0.006 0.000 1.775 59 G CA 1.205 46.307 45.100 0.004 0.000 0.928 59 G HN 1.361 nan 8.290 nan 0.000 0.384 60 A N -3.154 119.670 122.820 0.007 0.000 4.028 60 A HA 0.588 4.908 4.320 0.000 0.000 0.281 60 A C -0.062 177.525 177.584 0.006 0.000 1.061 60 A CA -0.271 51.770 52.037 0.007 0.000 0.580 60 A CB -0.445 18.558 19.000 0.004 0.000 1.662 60 A HN 0.456 nan 8.150 nan 0.000 0.781 61 L N -0.363 120.861 121.223 0.002 0.000 2.522 61 L HA 0.411 4.751 4.340 0.000 0.000 0.157 61 L C 2.830 179.699 176.870 -0.003 0.000 1.397 61 L CA 1.786 56.625 54.840 -0.003 0.000 2.938 61 L CB -0.796 41.260 42.059 -0.007 0.000 2.913 61 L HN 1.010 nan 8.230 nan 0.000 0.949 62 A N -1.169 121.648 122.820 -0.005 0.000 2.024 62 A HA -0.171 4.149 4.320 0.000 0.000 0.220 62 A C 2.269 179.852 177.584 -0.001 0.000 1.164 62 A CA 2.126 54.160 52.037 -0.005 0.000 0.643 62 A CB -0.844 18.153 19.000 -0.006 0.000 0.806 62 A HN 0.600 nan 8.150 nan 0.000 0.451 63 S N 0.183 115.883 115.700 -0.000 0.000 2.377 63 S HA -0.002 4.468 4.470 0.000 0.000 0.223 63 S C 0.547 175.149 174.600 0.002 0.000 1.030 63 S CA 0.498 58.698 58.200 0.001 0.000 0.970 63 S CB -0.068 63.133 63.200 0.001 0.000 0.830 63 S HN 0.649 nan 8.310 nan 0.000 0.473 64 N N 2.229 120.931 118.700 0.003 0.000 2.776 64 N HA 0.292 5.032 4.740 0.000 0.000 0.245 64 N C -0.557 174.956 175.510 0.006 0.000 1.121 64 N CA -0.251 52.801 53.050 0.004 0.000 0.852 64 N CB 1.030 39.519 38.487 0.004 0.000 1.142 64 N HN 0.155 nan 8.380 nan 0.000 0.514 65 R N 0.072 120.576 120.500 0.007 0.000 2.584 65 R HA 0.524 4.864 4.340 0.000 0.000 0.253 65 R C 0.258 176.565 176.300 0.012 0.000 1.251 65 R CA -0.640 55.467 56.100 0.012 0.000 1.129 65 R CB 0.280 30.586 30.300 0.010 0.000 1.239 65 R HN 0.028 nan 8.270 nan 0.000 0.595 66 V N 1.487 121.412 119.914 0.018 0.000 2.823 66 V HA 0.114 4.234 4.120 0.000 0.000 0.312 66 V C 0.791 176.892 176.094 0.011 0.000 1.072 66 V CA -0.904 61.403 62.300 0.010 0.000 0.937 66 V CB 2.018 33.850 31.823 0.016 0.000 1.013 66 V HN 0.826 nan 8.190 nan 0.000 0.430 67 N N 3.208 121.909 118.700 0.001 0.000 2.535 67 N HA -0.020 4.720 4.740 0.000 0.000 0.203 67 N C -0.067 175.448 175.510 0.008 0.000 1.301 67 N CA 0.129 53.180 53.050 0.003 0.000 0.859 67 N CB -0.007 38.477 38.487 -0.005 0.000 1.055 67 N HN 0.625 nan 8.380 nan 0.000 0.457 68 L N 0.464 121.699 121.223 0.021 0.000 2.305 68 L HA 0.305 4.645 4.340 0.000 0.000 0.281 68 L C -0.779 176.116 176.870 0.041 0.000 1.085 68 L CA -0.596 54.265 54.840 0.036 0.000 0.813 68 L CB 1.090 43.190 42.059 0.068 0.000 1.157 68 L HN -0.171 nan 8.230 nan 0.000 0.436 69 V N 5.578 125.513 119.914 0.036 0.000 2.334 69 V HA 0.434 4.554 4.120 0.000 0.000 0.281 69 V C 0.409 176.525 176.094 0.036 0.000 1.016 69 V CA -0.607 61.711 62.300 0.030 0.000 0.832 69 V CB 1.306 33.142 31.823 0.022 0.000 0.999 69 V HN 0.898 nan 8.190 nan 0.000 0.439 70 A N 5.353 128.193 122.820 0.033 0.000 2.409 70 A HA 0.635 4.955 4.320 0.000 0.000 0.267 70 A C -0.286 177.304 177.584 0.010 0.000 1.127 70 A CA -0.191 51.863 52.037 0.028 0.000 0.795 70 A CB 0.470 19.475 19.000 0.009 0.000 1.061 70 A HN 0.711 nan 8.150 nan 0.000 0.502 71 V N 5.167 125.087 119.914 0.010 0.000 2.326 71 V HA 0.298 4.418 4.120 0.000 0.000 0.281 71 V C -0.323 175.754 176.094 -0.029 0.000 1.015 71 V CA -0.011 62.290 62.300 0.003 0.000 0.823 71 V CB 0.662 32.498 31.823 0.022 0.000 1.009 71 V HN 0.724 nan 8.190 nan 0.000 0.436 72 I N 6.979 127.517 120.570 -0.055 0.000 2.330 72 I HA 0.576 4.746 4.170 0.000 0.000 0.289 72 I C -0.142 175.875 176.117 -0.166 0.000 1.001 72 I CA -0.332 60.909 61.300 -0.099 0.000 1.193 72 I CB 1.149 39.093 38.000 -0.094 0.000 1.345 72 I HN 0.604 nan 8.210 nan 0.000 0.461 73 I N 4.584 124.992 120.570 -0.270 0.000 3.002 73 I HA 0.593 4.763 4.170 0.000 0.000 0.310 73 I C -2.196 173.581 176.117 -0.566 0.000 1.087 73 I CA -2.099 58.870 61.300 -0.553 0.000 1.017 73 I CB 2.191 39.719 38.000 -0.788 0.000 1.226 73 I HN 0.166 nan 8.210 nan 0.000 0.443 74 P HA -0.053 nan 4.420 nan 0.000 0.215 74 P C 0.378 177.356 177.300 -0.537 0.000 1.157 74 P CA 1.395 63.998 63.100 -0.829 0.000 0.859 74 P CB 0.195 30.946 31.700 -1.582 0.000 0.786 75 S N -2.376 113.059 115.700 -0.443 0.000 2.669 75 S HA 0.395 4.865 4.470 0.000 0.000 0.266 75 S C -0.354 174.239 174.600 -0.012 0.000 1.149 75 S CA -0.759 57.362 58.200 -0.133 0.000 0.842 75 S CB 0.337 63.561 63.200 0.040 0.000 1.160 75 S HN -0.053 nan 8.310 nan 0.000 0.487 76 L N 0.882 122.144 121.223 0.065 0.000 3.259 76 L HA 0.376 4.716 4.340 0.000 0.000 0.292 76 L C 1.495 178.432 176.870 0.110 0.000 1.219 76 L CA -0.102 54.807 54.840 0.115 0.000 1.035 76 L CB 0.626 42.729 42.059 0.074 0.000 1.424 76 L HN 0.659 nan 8.230 nan 0.000 0.603 77 S N 0.751 116.518 115.700 0.111 0.000 2.507 77 S HA -0.038 4.432 4.470 0.000 0.000 0.235 77 S C 0.714 175.373 174.600 0.099 0.000 0.988 77 S CA 0.742 59.000 58.200 0.095 0.000 0.944 77 S CB -0.536 62.722 63.200 0.097 0.000 0.762 77 S HN 0.641 nan 8.310 nan 0.000 0.526 81 F N 1.623 121.589 119.950 0.026 0.000 2.269 81 F HA 0.026 4.553 4.527 0.000 0.000 0.301 81 F C -0.332 175.475 175.800 0.011 0.000 1.082 81 F CA 2.012 60.023 58.000 0.017 0.000 1.360 81 F CB -1.699 37.306 39.000 0.008 0.000 1.041 81 F HN 0.291 nan 8.300 nan 0.000 0.512 82 P HA -0.211 nan 4.420 nan 0.000 0.215 82 P C 1.406 178.738 177.300 0.052 0.000 1.153 82 P CA 1.557 64.710 63.100 0.088 0.000 0.853 82 P CB 0.045 31.781 31.700 0.060 0.000 0.788 83 E N -0.777 119.433 120.200 0.017 0.000 2.274 83 E HA -0.094 4.256 4.350 0.000 0.000 0.194 83 E C 1.666 178.263 176.600 -0.004 0.000 0.996 83 E CA 0.624 57.020 56.400 -0.007 0.000 0.840 83 E CB -0.746 28.931 29.700 -0.037 0.000 0.772 83 E HN -0.057 nan 8.360 nan 0.000 0.491 84 V N 0.349 120.268 119.914 0.007 0.000 2.407 84 V HA -0.180 3.940 4.120 0.000 0.000 0.245 84 V C 2.207 178.341 176.094 0.067 0.000 1.041 84 V CA 1.328 63.646 62.300 0.031 0.000 1.040 84 V CB -0.374 31.489 31.823 0.067 0.000 0.671 84 V HN 0.329 nan 8.190 nan 0.000 0.455 85 L N -0.352 120.926 121.223 0.091 0.000 2.131 85 L HA -0.161 4.179 4.340 0.000 0.000 0.210 85 L C 2.565 179.461 176.870 0.044 0.000 1.092 85 L CA 1.678 56.562 54.840 0.073 0.000 0.759 85 L CB -1.206 40.899 42.059 0.076 0.000 0.903 85 L HN 0.339 nan 8.230 nan 0.000 0.435 86 T N 0.079 114.654 114.554 0.035 0.000 2.708 86 T HA -0.128 4.222 4.350 0.000 0.000 0.266 86 T C 1.891 176.602 174.700 0.017 0.000 1.037 86 T CA 1.549 63.662 62.100 0.021 0.000 1.146 86 T CB -0.505 68.371 68.868 0.013 0.000 0.865 86 T HN 0.566 nan 8.240 nan 0.000 0.435 87 G N 1.030 109.839 108.800 0.016 0.000 2.422 87 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 87 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 87 G C 1.549 176.460 174.900 0.018 0.000 1.146 87 G CA 0.447 45.555 45.100 0.013 0.000 0.769 87 G HN 0.489 nan 8.290 nan 0.000 0.547 88 I N 0.660 121.246 120.570 0.027 0.000 2.226 88 I HA -0.184 3.986 4.170 0.000 0.000 0.245 88 I C 2.569 178.699 176.117 0.022 0.000 1.100 88 I CA 1.216 62.533 61.300 0.028 0.000 1.374 88 I CB -0.303 37.720 38.000 0.039 0.000 1.057 88 I HN 0.128 nan 8.210 nan 0.000 0.413 89 N N 0.322 119.035 118.700 0.021 0.000 2.166 89 N HA -0.202 4.538 4.740 0.000 0.000 0.186 89 N C 1.850 177.367 175.510 0.012 0.000 1.019 89 N CA 1.082 54.141 53.050 0.016 0.000 0.856 89 N CB -0.028 38.468 38.487 0.015 0.000 0.993 89 N HN 0.371 nan 8.380 nan 0.000 0.426 90 Q N -0.154 119.653 119.800 0.011 0.000 2.050 90 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 90 Q C 1.992 177.997 176.000 0.008 0.000 0.980 90 Q CA 1.317 57.125 55.803 0.008 0.000 0.840 90 Q CB -0.117 28.625 28.738 0.007 0.000 0.898 90 Q HN 0.237 nan 8.270 nan 0.000 0.424 91 V N 1.149 121.069 119.914 0.009 0.000 2.358 91 V HA -0.214 3.906 4.120 0.000 0.000 0.246 91 V C 2.050 178.149 176.094 0.009 0.000 1.047 91 V CA 1.464 63.770 62.300 0.009 0.000 1.035 91 V CB -0.404 31.426 31.823 0.011 0.000 0.658 91 V HN 0.344 nan 8.190 nan 0.000 0.452 92 L N -0.622 120.607 121.223 0.010 0.000 2.492 92 L HA 0.029 4.369 4.340 0.000 0.000 0.223 92 L C 2.508 179.382 176.870 0.007 0.000 1.132 92 L CA 0.397 55.243 54.840 0.009 0.000 0.850 92 L CB -0.494 41.572 42.059 0.011 0.000 0.966 92 L HN 0.289 nan 8.230 nan 0.000 0.454 93 E N 0.819 121.023 120.200 0.006 0.000 2.097 93 E HA -0.205 4.145 4.350 0.000 0.000 0.196 93 E C 0.775 177.377 176.600 0.003 0.000 1.000 93 E CA 1.177 57.579 56.400 0.004 0.000 0.804 93 E CB -0.110 29.593 29.700 0.004 0.000 0.740 93 E HN 0.532 nan 8.360 nan 0.000 0.454 94 D N 0.730 121.132 120.400 0.004 0.000 2.413 94 D HA 0.049 4.689 4.640 0.000 0.000 0.237 94 D C 0.063 176.365 176.300 0.003 0.000 1.171 94 D CA 0.284 54.286 54.000 0.003 0.000 0.839 94 D CB 0.384 41.186 40.800 0.004 0.000 0.950 94 D HN -0.030 nan 8.370 nan 0.000 0.499 95 T N -0.291 114.265 114.554 0.003 0.000 2.838 95 T HA 0.162 4.512 4.350 0.000 0.000 0.292 95 T C 0.825 175.525 174.700 0.002 0.000 1.113 95 T CA -0.635 61.467 62.100 0.003 0.000 1.008 95 T CB 2.605 71.475 68.868 0.005 0.000 1.259 95 T HN -0.172 nan 8.240 nan 0.000 0.520 96 E N 0.584 120.785 120.200 0.001 0.000 2.479 96 E HA 0.177 4.527 4.350 0.000 0.000 0.193 96 E C 0.082 176.681 176.600 -0.001 0.000 1.049 96 E CA 0.067 56.467 56.400 -0.001 0.000 0.870 96 E CB 0.169 29.869 29.700 -0.001 0.000 0.944 96 E HN 0.405 nan 8.360 nan 0.000 0.492 97 L N 1.514 122.738 121.223 0.002 0.000 2.326 97 L HA 0.195 4.535 4.340 0.000 0.000 0.278 97 L C 0.282 177.155 176.870 0.004 0.000 1.092 97 L CA -0.436 54.406 54.840 0.004 0.000 0.810 97 L CB 0.691 42.754 42.059 0.007 0.000 1.153 97 L HN -0.168 nan 8.230 nan 0.000 0.439 98 Q N 5.923 125.725 119.800 0.004 0.000 2.413 98 Q HA 0.354 4.694 4.340 0.000 0.000 0.258 98 Q C -2.532 173.475 176.000 0.011 0.000 1.037 98 Q CA -1.970 53.834 55.803 0.003 0.000 0.764 98 Q CB 1.452 30.186 28.738 -0.007 0.000 1.217 98 Q HN 0.174 nan 8.270 nan 0.000 0.490 99 P HA 0.132 nan 4.420 nan 0.000 0.282 99 P C -0.843 176.471 177.300 0.024 0.000 1.262 99 P CA -0.254 62.859 63.100 0.022 0.000 0.773 99 P CB 1.086 32.799 31.700 0.023 0.000 0.879 100 V N 2.019 121.953 119.914 0.035 0.000 2.680 100 V HA 0.558 4.678 4.120 0.000 0.000 0.309 100 V C -0.206 175.913 176.094 0.042 0.000 1.052 100 V CA -1.042 61.281 62.300 0.039 0.000 0.908 100 V CB 1.953 33.807 31.823 0.052 0.000 1.001 100 V HN 0.213 nan 8.190 nan 0.000 0.431 101 V N 3.149 123.082 119.914 0.032 0.000 2.481 101 V HA 0.831 4.951 4.120 0.000 0.000 0.286 101 V C 0.901 177.002 176.094 0.013 0.000 1.042 101 V CA 0.364 62.674 62.300 0.016 0.000 0.928 101 V CB 1.371 33.199 31.823 0.008 0.000 0.986 101 V HN 1.263 nan 8.190 nan 0.000 0.462 102 G N 3.039 111.832 108.800 -0.012 0.000 2.530 102 G HA2 0.620 4.580 3.960 0.000 0.000 0.316 102 G HA3 0.620 4.580 3.960 0.000 0.000 0.316 102 G C -1.148 173.710 174.900 -0.069 0.000 1.298 102 G CA -0.459 44.628 45.100 -0.021 0.000 0.948 102 G HN 0.534 nan 8.290 nan 0.000 0.486 103 V N 1.330 121.206 119.914 -0.064 0.000 2.532 103 V HA 0.530 4.650 4.120 0.000 0.000 0.295 103 V C 1.248 177.286 176.094 -0.092 0.000 1.041 103 V CA 0.172 62.411 62.300 -0.101 0.000 0.926 103 V CB 1.706 33.486 31.823 -0.072 0.000 0.992 103 V HN 1.004 nan 8.190 nan 0.000 0.457 104 T N -2.284 112.190 114.554 -0.133 0.000 2.959 104 T HA 0.109 4.459 4.350 0.000 0.000 0.254 104 T C 0.547 175.213 174.700 -0.056 0.000 1.003 104 T CA 0.511 62.555 62.100 -0.092 0.000 0.950 104 T CB 0.041 68.845 68.868 -0.105 0.000 1.090 104 T HN 0.658 nan 8.240 nan 0.000 0.503 105 D N 0.730 121.085 120.400 -0.076 0.000 3.059 105 D HA -0.232 4.408 4.640 0.000 0.000 0.220 105 D C -0.143 176.289 176.300 0.221 0.000 1.169 105 D CA 1.256 55.290 54.000 0.057 0.000 0.902 105 D CB -1.754 39.083 40.800 0.062 0.000 1.116 105 D HN 0.661 nan 8.370 nan 0.000 0.417 106 Y N -3.398 116.893 120.300 -0.016 0.000 4.936 106 Y HA -0.291 4.259 4.550 0.000 0.000 0.260 106 Y C 0.838 176.755 175.900 0.028 0.000 0.928 106 Y CA 0.589 58.697 58.100 0.013 0.000 1.869 106 Y CB -1.598 36.865 38.460 0.004 0.000 1.344 106 Y HN 0.244 nan 8.280 nan 0.000 0.521 107 L N 2.438 123.738 121.223 0.129 0.000 2.278 107 L HA 0.153 4.493 4.340 0.000 0.000 0.287 107 L C -1.258 175.655 176.870 0.071 0.000 1.072 107 L CA -1.690 53.202 54.840 0.088 0.000 0.819 107 L CB 0.792 42.881 42.059 0.051 0.000 1.176 107 L HN -0.236 nan 8.230 nan 0.000 0.435 108 P HA -0.180 nan 4.420 nan 0.000 0.218 108 P C 0.796 178.121 177.300 0.041 0.000 1.148 108 P CA 1.130 64.276 63.100 0.076 0.000 0.822 108 P CB 0.347 32.099 31.700 0.086 0.000 0.784 109 E N -0.399 119.818 120.200 0.027 0.000 2.107 109 E HA -0.140 4.210 4.350 0.000 0.000 0.191 109 E C 1.918 178.516 176.600 -0.004 0.000 0.982 109 E CA 1.014 57.417 56.400 0.005 0.000 0.809 109 E CB -0.623 29.077 29.700 -0.001 0.000 0.756 109 E HN 0.232 nan 8.360 nan 0.000 0.459 110 K N 0.916 121.318 120.400 0.003 0.000 2.062 110 K HA -0.158 4.162 4.320 0.000 0.000 0.205 110 K C 2.204 178.795 176.600 -0.015 0.000 1.051 110 K CA 1.305 57.588 56.287 -0.007 0.000 0.941 110 K CB 0.079 32.579 32.500 -0.001 0.000 0.719 110 K HN 0.128 nan 8.250 nan 0.000 0.440 111 E N 0.706 120.902 120.200 -0.007 0.000 2.077 111 E HA -0.259 4.091 4.350 0.000 0.000 0.193 111 E C 1.881 178.466 176.600 -0.024 0.000 0.989 111 E CA 1.301 57.691 56.400 -0.018 0.000 0.800 111 E CB 0.043 29.752 29.700 0.015 0.000 0.746 111 E HN 0.379 nan 8.360 nan 0.000 0.452 112 E N 0.677 120.871 120.200 -0.009 0.000 2.077 112 E HA -0.246 4.104 4.350 0.000 0.000 0.193 112 E C 2.104 178.700 176.600 -0.008 0.000 0.989 112 E CA 1.285 57.679 56.400 -0.011 0.000 0.800 112 E CB -0.013 29.680 29.700 -0.012 0.000 0.746 112 E HN 0.085 nan 8.360 nan 0.000 0.452 113 K N -0.021 120.365 120.400 -0.023 0.000 2.155 113 K HA -0.063 4.257 4.320 0.000 0.000 0.203 113 K C 1.943 178.538 176.600 -0.009 0.000 1.052 113 K CA 0.855 57.129 56.287 -0.021 0.000 0.948 113 K CB 0.246 32.722 32.500 -0.040 0.000 0.728 113 K HN 0.034 nan 8.250 nan 0.000 0.448 114 V N 1.391 121.282 119.914 -0.037 0.000 2.453 114 V HA -0.196 3.924 4.120 0.000 0.000 0.247 114 V C 2.135 178.157 176.094 -0.119 0.000 1.048 114 V CA 1.181 63.438 62.300 -0.073 0.000 1.049 114 V CB -0.259 31.528 31.823 -0.060 0.000 0.672 114 V HN 0.336 nan 8.190 nan 0.000 0.457 115 L N -0.549 120.621 121.223 -0.088 0.000 2.056 115 L HA -0.148 4.192 4.340 0.000 0.000 0.207 115 L C 2.283 179.072 176.870 -0.134 0.000 1.078 115 L CA 2.034 56.806 54.840 -0.114 0.000 0.749 115 L CB -0.893 41.110 42.059 -0.094 0.000 0.901 115 L HN 0.442 nan 8.230 nan 0.000 0.433 116 Y N 0.712 120.898 120.300 -0.190 0.000 2.070 116 Y HA -0.179 4.371 4.550 0.000 0.000 0.280 116 Y C 1.601 177.313 175.900 -0.312 0.000 1.148 116 Y CA 1.387 59.368 58.100 -0.197 0.000 1.125 116 Y CB -0.231 38.142 38.460 -0.146 0.000 0.975 116 Y HN 0.224 nan 8.280 nan 0.000 0.492 120 S N -0.440 114.946 115.700 -0.524 0.000 2.474 120 S HA -0.097 4.373 4.470 0.000 0.000 0.235 120 S C 1.087 175.619 174.600 -0.114 0.000 0.997 120 S CA 0.452 58.407 58.200 -0.409 0.000 0.949 120 S CB -0.289 62.588 63.200 -0.538 0.000 0.766 120 S HN 0.517 nan 8.310 nan 0.000 0.517 121 W N 1.765 122.999 121.300 -0.110 0.000 3.290 121 W HA 0.483 5.143 4.660 0.000 0.000 0.287 121 W C 0.204 176.685 176.519 -0.063 0.000 1.288 121 W CA -0.896 56.406 57.345 -0.073 0.000 1.725 121 W CB -0.723 28.703 29.460 -0.058 0.000 1.103 121 W HN 0.155 nan 8.180 nan 0.000 0.670 122 R N -0.447 120.110 120.500 0.096 0.000 3.084 122 R HA -0.173 4.167 4.340 0.000 0.000 0.258 122 R C -2.553 173.785 176.300 0.062 0.000 0.914 122 R CA 0.445 56.573 56.100 0.046 0.000 0.646 122 R CB -2.579 27.743 30.300 0.036 0.000 1.330 122 R HN 0.157 nan 8.270 nan 0.000 0.465 123 P HA 0.194 nan 4.420 nan 0.000 0.279 123 P C 0.213 177.529 177.300 0.026 0.000 1.282 123 P CA -0.407 62.727 63.100 0.057 0.000 0.788 123 P CB 0.721 32.456 31.700 0.059 0.000 1.139 124 S N -1.676 114.037 115.700 0.022 0.000 2.486 124 S HA 0.313 4.783 4.470 0.000 0.000 0.220 124 S C 0.925 175.529 174.600 0.007 0.000 1.011 124 S CA 0.543 58.751 58.200 0.012 0.000 0.921 124 S CB -0.083 63.124 63.200 0.011 0.000 0.785 124 S HN 0.846 nan 8.310 nan 0.000 0.517 125 G N 0.224 109.029 108.800 0.008 0.000 2.646 125 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 125 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 125 G C -1.943 172.957 174.900 -0.000 0.000 1.445 125 G CA -0.446 44.656 45.100 0.003 0.000 0.814 125 G HN 0.043 nan 8.290 nan 0.000 0.495 126 V N 0.922 120.831 119.914 -0.008 0.000 2.638 126 V HA 0.556 4.676 4.120 0.000 0.000 0.306 126 V C -0.501 175.588 176.094 -0.009 0.000 1.052 126 V CA -0.552 61.738 62.300 -0.017 0.000 0.885 126 V CB 1.713 33.510 31.823 -0.043 0.000 0.999 126 V HN 0.648 nan 8.190 nan 0.000 0.424 127 I N 5.853 126.422 120.570 -0.001 0.000 2.411 127 I HA 0.544 4.714 4.170 0.000 0.000 0.284 127 I C -0.743 175.380 176.117 0.009 0.000 1.012 127 I CA -0.285 61.026 61.300 0.017 0.000 1.119 127 I CB 1.722 39.743 38.000 0.035 0.000 1.261 127 I HN 0.510 nan 8.210 nan 0.000 0.448 128 I N 5.336 125.912 120.570 0.010 0.000 2.509 128 I HA 0.664 4.834 4.170 0.000 0.000 0.293 128 I C 0.058 176.216 176.117 0.069 0.000 1.020 128 I CA -0.462 60.836 61.300 -0.004 0.000 1.088 128 I CB 1.697 39.650 38.000 -0.078 0.000 1.267 128 I HN 0.632 nan 8.210 nan 0.000 0.430 129 A N 5.246 128.104 122.820 0.063 0.000 2.401 129 A HA 0.703 5.023 4.320 0.000 0.000 0.259 129 A C 0.439 178.130 177.584 0.179 0.000 1.103 129 A CA 0.579 52.705 52.037 0.147 0.000 0.789 129 A CB -0.092 18.956 19.000 0.079 0.000 1.035 129 A HN 1.515 nan 8.150 nan 0.000 0.491 130 G N -0.108 108.811 108.800 0.198 0.000 2.781 130 G HA2 -0.073 3.887 3.960 0.000 0.000 0.683 130 G HA3 -0.073 3.887 3.960 0.000 0.000 0.683 130 G C 0.086 175.033 174.900 0.078 0.000 1.390 130 G CA -0.089 45.092 45.100 0.135 0.000 0.850 130 G HN 1.169 nan 8.290 nan 0.000 0.557 131 L N -0.200 120.958 121.223 -0.108 0.000 2.638 131 L HA 0.306 4.646 4.340 0.000 0.000 0.232 131 L C 0.760 177.234 176.870 -0.660 0.000 1.099 131 L CA 0.216 54.929 54.840 -0.212 0.000 0.883 131 L CB 0.161 42.172 42.059 -0.081 0.000 1.136 131 L HN 0.475 nan 8.230 nan 0.000 0.492 132 E N 0.831 120.560 120.200 -0.785 0.000 2.167 132 E HA 0.387 4.737 4.350 0.000 0.000 0.284 132 E C -0.756 175.307 176.600 -0.896 0.000 1.016 132 E CA -0.057 55.845 56.400 -0.831 0.000 0.817 132 E CB 0.642 29.699 29.700 -1.071 0.000 1.080 132 E HN 0.055 nan 8.360 nan 0.000 0.397 133 H N -0.360 118.635 119.070 -0.125 0.000 2.985 133 H HA 0.335 4.891 4.556 0.000 0.000 0.360 133 H C -0.127 175.175 175.328 -0.044 0.000 1.221 133 H CA -0.913 55.097 56.048 -0.063 0.000 1.121 133 H CB 1.185 30.920 29.762 -0.045 0.000 1.854 133 H HN 0.555 nan 8.280 nan 0.000 0.551 134 S N -0.330 115.433 115.700 0.104 0.000 2.587 134 S HA -0.072 4.398 4.470 0.000 0.000 0.260 134 S C 1.321 175.951 174.600 0.050 0.000 1.353 134 S CA 0.209 58.441 58.200 0.053 0.000 0.995 134 S CB 1.134 64.357 63.200 0.038 0.000 0.912 134 S HN 0.849 nan 8.310 nan 0.000 0.568 135 E N 1.118 121.335 120.200 0.027 0.000 2.077 135 E HA -0.132 4.218 4.350 0.000 0.000 0.193 135 E C 2.093 178.705 176.600 0.020 0.000 0.989 135 E CA 1.253 57.666 56.400 0.022 0.000 0.800 135 E CB -0.662 29.045 29.700 0.012 0.000 0.746 135 E HN 0.822 nan 8.360 nan 0.000 0.452 136 A N 0.874 123.703 122.820 0.014 0.000 1.929 136 A HA 0.043 4.364 4.320 0.000 0.000 0.216 136 A C 2.366 179.958 177.584 0.014 0.000 1.176 136 A CA 1.412 53.456 52.037 0.011 0.000 0.628 136 A CB -0.651 18.348 19.000 -0.002 0.000 0.816 136 A HN 0.408 nan 8.150 nan 0.000 0.444 137 A N -0.154 122.675 122.820 0.016 0.000 1.902 137 A HA -0.171 4.149 4.320 0.000 0.000 0.217 137 A C 2.253 179.822 177.584 -0.025 0.000 1.181 137 A CA 1.716 53.750 52.037 -0.004 0.000 0.623 137 A CB -0.475 18.532 19.000 0.010 0.000 0.818 137 A HN 0.521 nan 8.150 nan 0.000 0.443 138 R N -0.331 120.185 120.500 0.026 0.000 2.115 138 R HA 0.082 4.422 4.340 0.000 0.000 0.230 138 R C 1.298 177.601 176.300 0.006 0.000 1.111 138 R CA 0.736 56.855 56.100 0.032 0.000 0.976 138 R CB -0.386 29.967 30.300 0.089 0.000 0.870 138 R HN 0.524 nan 8.270 nan 0.000 0.445 142 D N 0.998 121.384 120.400 -0.023 0.000 2.234 142 D HA 0.038 4.678 4.640 0.000 0.000 0.205 142 D C 1.851 178.144 176.300 -0.012 0.000 0.962 142 D CA 1.321 55.315 54.000 -0.011 0.000 0.855 142 D CB 0.438 41.237 40.800 -0.001 0.000 0.951 142 D HN 0.367 nan 8.370 nan 0.000 0.500 143 A N -0.145 122.666 122.820 -0.016 0.000 2.132 143 A HA 0.509 4.829 4.320 0.000 0.000 0.213 143 A C 1.296 178.867 177.584 -0.022 0.000 1.154 143 A CA 0.476 52.504 52.037 -0.015 0.000 0.753 143 A CB -0.279 18.713 19.000 -0.013 0.000 0.826 143 A HN 0.243 nan 8.150 nan 0.000 0.469 144 A N -0.333 122.469 122.820 -0.030 0.000 2.466 144 A HA 0.454 4.774 4.320 0.000 0.000 0.238 144 A C 1.078 178.648 177.584 -0.022 0.000 1.074 144 A CA 0.347 52.364 52.037 -0.033 0.000 0.774 144 A CB 0.041 19.016 19.000 -0.042 0.000 1.015 144 A HN 0.820 nan 8.150 nan 0.000 0.498 145 G N 0.837 109.625 108.800 -0.020 0.000 3.820 145 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 145 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 145 G C 0.135 175.029 174.900 -0.010 0.000 1.152 145 G CA 0.181 45.273 45.100 -0.013 0.000 0.921 145 G HN 0.874 nan 8.290 nan 0.000 0.544 146 I N -3.651 116.911 120.570 -0.013 0.000 3.002 146 I HA 0.659 4.829 4.170 0.000 0.000 0.310 146 I C -2.791 173.321 176.117 -0.008 0.000 1.087 146 I CA -3.316 57.978 61.300 -0.009 0.000 1.017 146 I CB 1.893 39.887 38.000 -0.010 0.000 1.226 146 I HN -0.270 nan 8.210 nan 0.000 0.443 147 P HA 0.194 nan 4.420 nan 0.000 0.268 147 P C -0.895 176.403 177.300 -0.004 0.000 1.204 147 P CA -0.063 63.036 63.100 -0.001 0.000 0.768 147 P CB 0.830 32.532 31.700 0.003 0.000 0.842 148 V N 4.471 124.383 119.914 -0.004 0.000 2.531 148 V HA 0.339 4.459 4.120 0.000 0.000 0.301 148 V C -0.244 175.853 176.094 0.005 0.000 1.034 148 V CA -0.580 61.715 62.300 -0.008 0.000 0.865 148 V CB 2.338 34.149 31.823 -0.020 0.000 0.995 148 V HN 0.199 nan 8.190 nan 0.000 0.424 149 V N 4.135 124.056 119.914 0.011 0.000 2.407 149 V HA 0.432 4.552 4.120 0.000 0.000 0.291 149 V C -0.184 175.935 176.094 0.043 0.000 1.018 149 V CA -0.735 61.582 62.300 0.028 0.000 0.842 149 V CB 1.714 33.556 31.823 0.032 0.000 0.996 149 V HN 0.897 nan 8.190 nan 0.000 0.426 150 E N 4.874 125.110 120.200 0.060 0.000 2.167 150 E HA 0.568 4.918 4.350 0.000 0.000 0.284 150 E C -0.339 176.324 176.600 0.104 0.000 1.016 150 E CA -0.255 56.203 56.400 0.096 0.000 0.817 150 E CB 1.587 31.362 29.700 0.125 0.000 1.080 150 E HN 0.745 nan 8.360 nan 0.000 0.397 154 S N 1.541 117.289 115.700 0.080 0.000 2.539 154 S HA 0.125 4.595 4.470 0.000 0.000 0.221 154 S C 0.190 174.820 174.600 0.050 0.000 0.987 154 S CA -0.356 57.876 58.200 0.053 0.000 0.929 154 S CB 0.181 63.398 63.200 0.028 0.000 0.832 154 S HN 0.326 nan 8.310 nan 0.000 0.492 155 D N 2.218 122.660 120.400 0.070 0.000 2.671 155 D HA 0.403 5.043 4.640 0.000 0.000 0.228 155 D C 1.036 177.363 176.300 0.045 0.000 1.102 155 D CA 0.586 54.622 54.000 0.061 0.000 1.044 155 D CB 0.131 40.983 40.800 0.087 0.000 1.113 155 D HN 0.654 nan 8.370 nan 0.000 0.480 156 G N 0.642 109.462 108.800 0.033 0.000 4.142 156 G HA2 -0.145 3.815 3.960 0.000 0.000 0.200 156 G HA3 -0.145 3.815 3.960 0.000 0.000 0.200 156 G C -0.043 174.869 174.900 0.020 0.000 0.811 156 G CA -0.662 44.450 45.100 0.020 0.000 0.855 156 G HN 0.241 nan 8.290 nan 0.000 0.455 157 K N 1.192 121.608 120.400 0.026 0.000 5.163 157 K HA -0.136 4.184 4.320 0.000 0.000 0.320 157 K C -2.560 174.055 176.600 0.024 0.000 0.822 157 K CA 1.123 57.425 56.287 0.025 0.000 0.981 157 K CB -1.045 31.467 32.500 0.020 0.000 1.877 157 K HN 0.562 nan 8.250 nan 0.000 0.400 158 P HA 0.450 nan 4.420 nan 0.000 0.313 158 P C 0.206 177.529 177.300 0.038 0.000 1.183 158 P CA -0.351 62.767 63.100 0.031 0.000 1.378 158 P CB 2.188 33.905 31.700 0.028 0.000 2.117 159 V N -2.158 117.776 119.914 0.034 0.000 0.665 159 V HA -0.372 3.748 4.120 0.000 0.000 0.092 159 V C 1.126 177.232 176.094 0.020 0.000 1.146 159 V CA 2.641 64.959 62.300 0.030 0.000 3.179 159 V CB -2.328 29.519 31.823 0.040 0.000 0.385 159 V HN 0.920 nan 8.190 nan 0.000 0.368 160 D N -0.973 119.440 120.400 0.021 0.000 2.906 160 D HA 0.591 5.231 4.640 0.000 0.000 0.162 160 D C 0.408 176.720 176.300 0.020 0.000 1.360 160 D CA 0.760 54.769 54.000 0.015 0.000 1.565 160 D CB 0.632 41.437 40.800 0.008 0.000 1.429 160 D HN 0.953 nan 8.370 nan 0.000 0.185 164 G N 3.598 112.424 108.800 0.043 0.000 2.341 164 G HA2 0.780 4.741 3.960 0.000 0.000 0.299 164 G HA3 0.780 4.741 3.960 0.000 0.000 0.299 164 G C -1.579 173.323 174.900 0.004 0.000 1.274 164 G CA 0.054 45.180 45.100 0.044 0.000 0.853 164 G HN 1.418 nan 8.290 nan 0.000 0.493 165 I N -2.312 118.229 120.570 -0.049 0.000 3.206 165 I HA 0.863 5.033 4.170 0.000 0.000 0.313 165 I C -0.135 175.880 176.117 -0.169 0.000 1.103 165 I CA -1.065 60.176 61.300 -0.098 0.000 0.985 165 I CB 2.314 40.249 38.000 -0.108 0.000 1.240 165 I HN 0.550 nan 8.210 nan 0.000 0.464 166 S N 1.092 116.721 115.700 -0.118 0.000 2.411 166 S HA 0.327 4.797 4.470 0.000 0.000 0.294 166 S C 0.758 175.278 174.600 -0.132 0.000 1.115 166 S CA -0.406 57.748 58.200 -0.077 0.000 1.071 166 S CB -0.064 63.128 63.200 -0.014 0.000 0.967 166 S HN 0.713 nan 8.310 nan 0.000 0.488 167 H N 4.401 123.495 119.070 0.041 0.000 2.428 167 H HA 0.008 4.564 4.556 0.000 0.000 0.296 167 H C 2.178 177.495 175.328 -0.017 0.000 1.062 167 H CA 1.208 57.245 56.048 -0.019 0.000 1.350 167 H CB 0.119 29.863 29.762 -0.029 0.000 1.403 167 H HN 0.612 nan 8.280 nan 0.000 0.533 168 R N 0.680 121.246 120.500 0.111 0.000 2.081 168 R HA -0.106 4.234 4.340 0.000 0.000 0.235 168 R C 2.517 178.845 176.300 0.047 0.000 1.131 168 R CA 0.886 57.031 56.100 0.075 0.000 0.960 168 R CB 0.117 30.456 30.300 0.065 0.000 0.856 168 R HN 0.009 nan 8.270 nan 0.000 0.436 169 R N 0.565 121.084 120.500 0.031 0.000 2.073 169 R HA -0.054 4.287 4.340 0.000 0.000 0.234 169 R C 1.952 178.272 176.300 0.034 0.000 1.134 169 R CA 1.777 57.891 56.100 0.023 0.000 0.952 169 R CB -0.716 29.591 30.300 0.012 0.000 0.850 169 R HN 0.321 nan 8.270 nan 0.000 0.433 170 A N 0.037 122.879 122.820 0.035 0.000 1.892 170 A HA -0.144 4.176 4.320 0.000 0.000 0.218 170 A C 2.407 180.036 177.584 0.076 0.000 1.188 170 A CA 2.101 54.182 52.037 0.073 0.000 0.631 170 A CB -1.315 17.718 19.000 0.055 0.000 0.822 170 A HN 0.529 nan 8.150 nan 0.000 0.447 171 G N -0.973 107.869 108.800 0.070 0.000 2.422 171 G HA2 -0.213 3.748 3.960 0.000 0.000 0.218 171 G HA3 -0.213 3.748 3.960 0.000 0.000 0.218 171 G C 1.775 176.756 174.900 0.135 0.000 1.146 171 G CA 0.877 46.055 45.100 0.130 0.000 0.769 171 G HN 0.579 nan 8.290 nan 0.000 0.547 172 R N 0.197 120.733 120.500 0.059 0.000 2.073 172 R HA 0.089 4.429 4.340 0.000 0.000 0.229 172 R C 1.426 177.727 176.300 0.002 0.000 1.120 172 R CA 0.420 56.525 56.100 0.008 0.000 0.967 172 R CB -0.159 30.136 30.300 -0.008 0.000 0.862 172 R HN 0.363 nan 8.270 nan 0.000 0.436 176 Q N 0.534 120.274 119.800 -0.100 0.000 2.020 176 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 176 Q C 2.380 178.360 176.000 -0.033 0.000 0.982 176 Q CA 2.148 57.913 55.803 -0.063 0.000 0.838 176 Q CB -0.628 28.094 28.738 -0.026 0.000 0.899 176 Q HN 0.805 nan 8.270 nan 0.000 0.423 177 A N 0.740 123.564 122.820 0.007 0.000 1.917 177 A HA -0.197 4.123 4.320 0.000 0.000 0.219 177 A C 2.203 179.790 177.584 0.005 0.000 1.182 177 A CA 1.512 53.597 52.037 0.080 0.000 0.633 177 A CB -0.771 18.340 19.000 0.185 0.000 0.819 177 A HN 0.354 nan 8.150 nan 0.000 0.448 178 I N -0.532 119.951 120.570 -0.146 0.000 2.202 178 I HA -0.246 3.924 4.170 0.000 0.000 0.242 178 I C 2.428 178.501 176.117 -0.073 0.000 1.091 178 I CA 1.115 62.224 61.300 -0.317 0.000 1.368 178 I CB -0.357 37.266 38.000 -0.629 0.000 1.058 178 I HN 0.294 nan 8.210 nan 0.000 0.410 179 L N 0.541 121.707 121.223 -0.094 0.000 2.017 179 L HA -0.245 4.095 4.340 0.000 0.000 0.208 179 L C 2.558 179.421 176.870 -0.013 0.000 1.073 179 L CA 1.535 56.344 54.840 -0.051 0.000 0.745 179 L CB -0.622 41.385 42.059 -0.086 0.000 0.894 179 L HN 0.201 nan 8.230 nan 0.000 0.432 180 K N 0.237 120.630 120.400 -0.012 0.000 2.360 180 K HA -0.138 4.182 4.320 0.000 0.000 0.201 180 K C 1.733 178.339 176.600 0.010 0.000 1.046 180 K CA 1.010 57.295 56.287 -0.003 0.000 0.945 180 K CB 0.041 32.543 32.500 0.003 0.000 0.750 180 K HN 0.322 nan 8.250 nan 0.000 0.464 181 A N -0.562 122.291 122.820 0.056 0.000 2.238 181 A HA 0.248 4.568 4.320 0.000 0.000 0.210 181 A C 1.354 178.910 177.584 -0.047 0.000 1.179 181 A CA 0.750 52.835 52.037 0.080 0.000 0.827 181 A CB 0.075 19.252 19.000 0.294 0.000 0.856 181 A HN 0.466 nan 8.150 nan 0.000 0.488 182 G N -2.240 106.535 108.800 -0.043 0.000 2.218 182 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 182 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 182 G C -0.000 174.821 174.900 -0.131 0.000 0.994 182 G CA -0.027 44.996 45.100 -0.129 0.000 0.637 182 G HN 0.377 nan 8.290 nan 0.000 0.505 183 Y N 1.963 122.244 120.300 -0.030 0.000 2.425 183 Y HA 0.698 5.248 4.550 0.000 0.000 0.331 183 Y C 1.217 177.106 175.900 -0.019 0.000 1.157 183 Y CA -0.078 58.019 58.100 -0.004 0.000 1.372 183 Y CB 0.590 39.032 38.460 -0.032 0.000 1.253 183 Y HN 0.104 nan 8.280 nan 0.000 0.536 184 R N 1.104 121.709 120.500 0.176 0.000 2.817 184 R HA 0.511 4.851 4.340 0.000 0.000 0.268 184 R C -0.860 175.529 176.300 0.148 0.000 1.027 184 R CA -1.500 54.662 56.100 0.103 0.000 0.928 184 R CB 1.825 32.156 30.300 0.052 0.000 1.228 184 R HN 0.749 nan 8.270 nan 0.000 0.469 185 R N 0.638 121.209 120.500 0.119 0.000 2.650 185 R HA -0.138 4.202 4.340 0.000 0.000 0.315 185 R C -0.733 175.686 176.300 0.199 0.000 0.986 185 R CA 0.401 56.584 56.100 0.139 0.000 0.744 185 R CB -1.882 28.497 30.300 0.131 0.000 2.072 185 R HN 0.501 nan 8.270 nan 0.000 0.477 186 I N 0.444 121.134 120.570 0.200 0.000 2.569 186 I HA 0.565 4.735 4.170 0.000 0.000 0.296 186 I C 1.001 177.283 176.117 0.276 0.000 1.028 186 I CA -0.629 60.840 61.300 0.281 0.000 1.082 186 I CB 2.280 40.464 38.000 0.307 0.000 1.264 186 I HN 0.414 nan 8.210 nan 0.000 0.429 187 G N 4.020 112.979 108.800 0.265 0.000 2.420 187 G HA2 0.671 4.631 3.960 0.000 0.000 0.331 187 G HA3 0.671 4.631 3.960 0.000 0.000 0.331 187 G C -1.619 173.413 174.900 0.221 0.000 1.168 187 G CA -0.276 44.945 45.100 0.202 0.000 0.936 187 G HN 0.395 nan 8.290 nan 0.000 0.479 191 T N -2.282 112.235 114.554 -0.062 0.000 2.754 191 T HA 0.817 5.168 4.350 0.000 0.000 0.296 191 T C -0.235 174.373 174.700 -0.152 0.000 1.205 191 T CA 0.120 62.216 62.100 -0.007 0.000 1.009 191 T CB 2.053 70.998 68.868 0.129 0.000 1.368 191 T HN 2.043 nan 8.240 nan 0.000 0.509 195 L N 0.922 121.940 121.223 -0.341 0.000 2.253 195 L HA 0.253 4.593 4.340 0.000 0.000 0.205 195 L C 0.560 177.229 176.870 -0.336 0.000 1.078 195 L CA 1.395 56.034 54.840 -0.336 0.000 0.805 195 L CB -0.195 41.710 42.059 -0.257 0.000 0.963 195 L HN 0.081 nan 8.230 nan 0.000 0.459 196 D N -1.324 118.872 120.400 -0.340 0.000 2.422 196 D HA -0.021 4.619 4.640 0.000 0.000 0.227 196 D C 0.786 177.032 176.300 -0.089 0.000 1.190 196 D CA 0.028 53.945 54.000 -0.139 0.000 0.905 196 D CB 0.415 41.091 40.800 -0.207 0.000 1.034 196 D HN 0.155 nan 8.370 nan 0.000 0.507 197 Y N 2.414 122.728 120.300 0.022 0.000 2.352 197 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 197 Y C 2.373 178.250 175.900 -0.039 0.000 1.136 197 Y CA 0.715 58.816 58.100 0.001 0.000 1.227 197 Y CB 0.037 38.501 38.460 0.008 0.000 0.991 197 Y HN 0.312 nan 8.280 nan 0.000 0.545 198 R N -0.276 120.248 120.500 0.040 0.000 2.090 198 R HA -0.083 4.257 4.340 0.000 0.000 0.228 198 R C 2.536 178.698 176.300 -0.231 0.000 1.110 198 R CA 0.982 56.909 56.100 -0.288 0.000 0.973 198 R CB -0.494 29.400 30.300 -0.676 0.000 0.869 198 R HN 0.314 nan 8.270 nan 0.000 0.440 199 A N 1.310 124.058 122.820 -0.120 0.000 1.877 199 A HA -0.160 4.160 4.320 0.000 0.000 0.216 199 A C 2.060 179.642 177.584 -0.005 0.000 1.186 199 A CA 1.150 53.141 52.037 -0.076 0.000 0.620 199 A CB -0.378 18.582 19.000 -0.066 0.000 0.822 199 A HN 0.177 nan 8.150 nan 0.000 0.443 200 R N -0.262 120.243 120.500 0.008 0.000 2.105 200 R HA -0.132 4.208 4.340 0.000 0.000 0.239 200 R C 2.091 178.476 176.300 0.143 0.000 1.135 200 R CA 1.686 57.834 56.100 0.080 0.000 0.967 200 R CB -0.288 30.042 30.300 0.051 0.000 0.861 200 R HN 0.539 nan 8.270 nan 0.000 0.442 201 K N -0.025 120.441 120.400 0.109 0.000 2.148 201 K HA -0.080 4.240 4.320 0.000 0.000 0.204 201 K C 2.156 178.826 176.600 0.117 0.000 1.050 201 K CA 0.942 57.304 56.287 0.125 0.000 0.942 201 K CB 0.009 32.596 32.500 0.145 0.000 0.724 201 K HN 0.141 nan 8.250 nan 0.000 0.446 202 R N -0.247 120.307 120.500 0.090 0.000 2.090 202 R HA -0.070 4.270 4.340 0.000 0.000 0.228 202 R C 2.162 178.554 176.300 0.154 0.000 1.110 202 R CA 1.124 57.273 56.100 0.082 0.000 0.973 202 R CB -0.277 30.001 30.300 -0.037 0.000 0.869 202 R HN 0.169 nan 8.270 nan 0.000 0.440 203 F N 2.255 122.184 119.950 -0.036 0.000 2.186 203 F HA -0.127 4.400 4.527 0.000 0.000 0.299 203 F C 1.898 177.696 175.800 -0.004 0.000 1.090 203 F CA 1.454 59.357 58.000 -0.162 0.000 1.307 203 F CB 0.068 38.793 39.000 -0.458 0.000 1.019 203 F HN -0.050 nan 8.300 nan 0.000 0.489 204 E N -0.086 120.155 120.200 0.068 0.000 2.028 204 E HA -0.116 4.234 4.350 0.000 0.000 0.191 204 E C 2.516 179.081 176.600 -0.058 0.000 0.988 204 E CA 1.049 57.444 56.400 -0.008 0.000 0.799 204 E CB -0.783 28.971 29.700 0.091 0.000 0.755 204 E HN 0.536 nan 8.360 nan 0.000 0.447 205 G N 0.685 109.492 108.800 0.012 0.000 2.440 205 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 205 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 205 G C 1.330 176.225 174.900 -0.009 0.000 1.154 205 G CA 0.574 45.679 45.100 0.009 0.000 0.767 205 G HN 0.184 nan 8.290 nan 0.000 0.552 206 F N 2.709 122.555 119.950 -0.173 0.000 2.026 206 F HA -0.190 4.337 4.527 0.000 0.000 0.296 206 F C 3.142 178.775 175.800 -0.278 0.000 1.133 206 F CA 2.642 60.509 58.000 -0.221 0.000 1.188 206 F CB -0.881 38.005 39.000 -0.190 0.000 0.968 206 F HN 0.228 nan 8.300 nan 0.000 0.476 207 T N -2.179 112.138 114.554 -0.394 0.000 2.929 207 T HA -0.201 4.149 4.350 0.000 0.000 0.271 207 T C 1.846 176.363 174.700 -0.304 0.000 1.085 207 T CA 1.395 63.218 62.100 -0.462 0.000 1.125 207 T CB -0.687 67.841 68.868 -0.567 0.000 0.874 207 T HN 0.603 nan 8.240 nan 0.000 0.494 208 E N 0.578 120.642 120.200 -0.226 0.000 2.072 208 E HA -0.089 4.261 4.350 0.000 0.000 0.191 208 E C 2.098 178.604 176.600 -0.155 0.000 0.985 208 E CA 0.997 57.308 56.400 -0.147 0.000 0.801 208 E CB -0.062 29.581 29.700 -0.094 0.000 0.750 208 E HN 0.438 nan 8.360 nan 0.000 0.452 209 V N 1.367 121.167 119.914 -0.189 0.000 2.548 209 V HA -0.203 3.917 4.120 0.000 0.000 0.249 209 V C 2.316 178.275 176.094 -0.224 0.000 1.055 209 V CA 1.083 63.272 62.300 -0.184 0.000 1.065 209 V CB -0.258 31.455 31.823 -0.184 0.000 0.681 209 V HN 0.324 nan 8.190 nan 0.000 0.462 210 L N 0.058 121.090 121.223 -0.318 0.000 2.179 210 L HA 0.038 4.379 4.340 0.000 0.000 0.208 210 L C 2.552 179.310 176.870 -0.187 0.000 1.096 210 L CA 1.387 56.047 54.840 -0.299 0.000 0.779 210 L CB -0.918 40.886 42.059 -0.425 0.000 0.922 210 L HN 0.451 nan 8.230 nan 0.000 0.443 211 G N -0.199 108.501 108.800 -0.168 0.000 2.448 211 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 211 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 211 G C 1.238 176.086 174.900 -0.086 0.000 1.135 211 G CA 0.140 45.175 45.100 -0.109 0.000 0.784 211 G HN 0.094 nan 8.290 nan 0.000 0.543 212 K N 1.404 121.748 120.400 -0.094 0.000 2.745 212 K HA 0.186 4.506 4.320 0.000 0.000 0.223 212 K C 0.259 176.816 176.600 -0.071 0.000 1.057 212 K CA -0.085 56.159 56.287 -0.072 0.000 1.217 212 K CB -0.125 32.334 32.500 -0.070 0.000 0.993 212 K HN 0.284 nan 8.250 nan 0.000 0.478 213 N N -0.831 117.825 118.700 -0.074 0.000 2.036 213 N HA 0.002 4.742 4.740 0.000 0.000 0.224 213 N C 0.554 176.030 175.510 -0.056 0.000 1.381 213 N CA 0.619 53.630 53.050 -0.066 0.000 0.746 213 N CB 1.419 39.857 38.487 -0.082 0.000 1.213 213 N HN 0.329 nan 8.380 nan 0.000 0.524 214 G N 0.920 109.688 108.800 -0.053 0.000 2.189 214 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 214 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 214 G C 0.155 175.030 174.900 -0.040 0.000 0.975 214 G CA 0.725 45.801 45.100 -0.040 0.000 0.644 214 G HN 0.180 nan 8.290 nan 0.000 0.537 215 V N 0.691 120.570 119.914 -0.059 0.000 2.546 215 V HA 0.604 4.724 4.120 0.000 0.000 0.284 215 V C 0.413 176.469 176.094 -0.064 0.000 1.050 215 V CA -0.036 62.230 62.300 -0.057 0.000 0.981 215 V CB 1.732 33.507 31.823 -0.080 0.000 0.990 215 V HN 0.447 nan 8.190 nan 0.000 0.474 216 E N 3.575 123.759 120.200 -0.027 0.000 2.288 216 E HA 0.411 4.761 4.350 0.000 0.000 0.268 216 E C -0.907 175.713 176.600 0.034 0.000 0.885 216 E CA -1.001 55.393 56.400 -0.011 0.000 0.767 216 E CB 1.649 31.355 29.700 0.010 0.000 1.220 216 E HN 0.490 nan 8.360 nan 0.000 0.427 217 I N 3.842 124.452 120.570 0.067 0.000 2.752 217 I HA -0.114 4.056 4.170 0.000 0.000 0.286 217 I C 1.479 177.686 176.117 0.150 0.000 1.180 217 I CA 1.028 62.423 61.300 0.159 0.000 1.404 217 I CB 0.161 38.320 38.000 0.264 0.000 1.389 217 I HN 0.882 nan 8.210 nan 0.000 0.549 218 E N 3.609 123.897 120.200 0.146 0.000 2.204 218 E HA -0.157 4.193 4.350 0.000 0.000 0.194 218 E C -0.082 176.594 176.600 0.127 0.000 0.989 218 E CA 0.901 57.373 56.400 0.120 0.000 0.824 218 E CB 0.429 30.197 29.700 0.113 0.000 0.756 218 E HN 0.738 nan 8.360 nan 0.000 0.477 219 D N -1.506 118.990 120.400 0.160 0.000 2.745 219 D HA 0.216 4.856 4.640 0.000 0.000 0.221 219 D C -1.834 174.585 176.300 0.198 0.000 1.237 219 D CA -0.643 53.448 54.000 0.152 0.000 0.781 219 D CB 0.936 41.801 40.800 0.108 0.000 1.575 219 D HN 0.074 nan 8.370 nan 0.000 0.482 220 R N 0.942 121.571 120.500 0.215 0.000 2.634 220 R HA 0.639 4.979 4.340 0.000 0.000 0.263 220 R C -1.628 174.832 176.300 0.266 0.000 1.060 220 R CA -0.980 55.284 56.100 0.273 0.000 0.898 220 R CB 0.570 31.154 30.300 0.472 0.000 1.253 220 R HN 0.303 nan 8.270 nan 0.000 0.461 221 E N 2.433 122.769 120.200 0.228 0.000 2.409 221 E HA 0.375 4.726 4.350 0.000 0.000 0.259 221 E C -1.137 175.624 176.600 0.269 0.000 0.932 221 E CA -0.841 55.697 56.400 0.230 0.000 0.809 221 E CB 0.680 30.437 29.700 0.095 0.000 1.341 221 E HN 0.256 nan 8.360 nan 0.000 0.405 222 F N 1.983 121.951 119.950 0.031 0.000 2.290 222 F HA 0.329 4.856 4.527 0.000 0.000 0.282 222 F C 0.216 176.084 175.800 0.113 0.000 1.251 222 F CA 0.189 58.209 58.000 0.034 0.000 1.269 222 F CB 0.059 39.032 39.000 -0.045 0.000 1.455 222 F HN 0.556 nan 8.300 nan 0.000 0.501 223 Y N -1.434 118.955 120.300 0.147 0.000 2.527 223 Y HA 0.245 4.796 4.550 0.000 0.000 0.328 223 Y C 0.031 175.929 175.900 -0.004 0.000 1.216 223 Y CA -1.100 57.020 58.100 0.032 0.000 1.152 223 Y CB 0.896 39.347 38.460 -0.016 0.000 1.342 223 Y HN 0.402 nan 8.280 nan 0.000 0.465 224 S N 1.175 116.526 115.700 -0.582 0.000 2.540 224 S HA 0.479 4.949 4.470 0.000 0.000 0.218 224 S C 0.644 174.794 174.600 -0.751 0.000 0.977 224 S CA 0.228 58.113 58.200 -0.526 0.000 0.918 224 S CB 0.351 63.368 63.200 -0.306 0.000 0.806 224 S HN 0.958 nan 8.310 nan 0.000 0.496 225 G N 0.584 108.457 108.800 -1.545 0.000 2.537 225 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 225 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 225 G C 0.330 174.999 174.900 -0.385 0.000 1.310 225 G CA -0.439 44.114 45.100 -0.912 0.000 1.027 225 G HN 0.460 nan 8.290 nan 0.000 0.505 226 G N -0.966 107.786 108.800 -0.081 0.000 2.664 226 G HA2 0.354 4.314 3.960 0.000 0.000 0.242 226 G HA3 0.354 4.314 3.960 0.000 0.000 0.242 226 G C 0.424 175.381 174.900 0.094 0.000 1.225 226 G CA 0.328 45.437 45.100 0.015 0.000 0.849 226 G HN 0.715 nan 8.290 nan 0.000 0.581 227 S N -0.561 115.177 115.700 0.063 0.000 2.528 227 S HA 0.607 5.077 4.470 0.000 0.000 0.277 227 S C 0.220 174.847 174.600 0.045 0.000 1.297 227 S CA 0.230 58.464 58.200 0.057 0.000 1.052 227 S CB 0.331 63.556 63.200 0.043 0.000 0.917 227 S HN 1.493 nan 8.310 nan 0.000 0.492 228 A N 4.164 126.998 122.820 0.024 0.000 2.594 228 A HA 0.609 4.929 4.320 0.000 0.000 0.295 228 A C 0.024 177.588 177.584 -0.033 0.000 1.071 228 A CA -0.646 51.391 52.037 0.000 0.000 0.685 228 A CB 0.704 19.710 19.000 0.009 0.000 1.285 228 A HN 0.713 nan 8.150 nan 0.000 0.405 229 L N 1.192 122.390 121.223 -0.041 0.000 2.217 229 L HA 0.013 4.353 4.340 0.000 0.000 0.211 229 L C 2.746 179.580 176.870 -0.061 0.000 1.107 229 L CA 2.414 57.217 54.840 -0.061 0.000 0.783 229 L CB -0.448 41.579 42.059 -0.053 0.000 0.919 229 L HN 0.914 nan 8.230 nan 0.000 0.442 230 A N -0.795 121.993 122.820 -0.052 0.000 1.929 230 A HA -0.183 4.137 4.320 0.000 0.000 0.216 230 A C 2.322 179.855 177.584 -0.086 0.000 1.176 230 A CA 1.460 53.460 52.037 -0.061 0.000 0.628 230 A CB -0.330 18.640 19.000 -0.050 0.000 0.816 230 A HN 0.209 nan 8.150 nan 0.000 0.444 231 K N 0.091 120.439 120.400 -0.086 0.000 2.032 231 K HA -0.071 4.249 4.320 0.000 0.000 0.209 231 K C 1.921 178.455 176.600 -0.110 0.000 1.048 231 K CA 1.765 57.977 56.287 -0.125 0.000 0.927 231 K CB -0.981 31.457 32.500 -0.104 0.000 0.712 231 K HN 0.330 nan 8.250 nan 0.000 0.441 232 G N 0.464 109.216 108.800 -0.080 0.000 2.422 232 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 232 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 232 G C 1.627 176.500 174.900 -0.045 0.000 1.146 232 G CA 0.982 46.049 45.100 -0.055 0.000 0.769 232 G HN 0.379 nan 8.290 nan 0.000 0.547 233 R N 0.735 121.187 120.500 -0.079 0.000 2.066 233 R HA 0.044 4.384 4.340 0.000 0.000 0.232 233 R C 1.347 177.522 176.300 -0.209 0.000 1.131 233 R CA 0.804 56.840 56.100 -0.106 0.000 0.955 233 R CB -0.334 29.916 30.300 -0.083 0.000 0.851 233 R HN 0.422 nan 8.270 nan 0.000 0.432 237 Q N 1.673 121.246 119.800 -0.378 0.000 2.096 237 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 237 Q C 1.236 177.154 176.000 -0.137 0.000 0.982 237 Q CA 1.548 57.085 55.803 -0.443 0.000 0.850 237 Q CB -0.201 28.017 28.738 -0.868 0.000 0.901 237 Q HN 0.624 nan 8.270 nan 0.000 0.422 241 E N 2.045 122.275 120.200 0.050 0.000 2.060 241 E HA -0.042 4.308 4.350 0.000 0.000 0.189 241 E C 2.052 178.672 176.600 0.034 0.000 0.974 241 E CA 1.453 57.877 56.400 0.039 0.000 0.808 241 E CB 0.241 29.952 29.700 0.018 0.000 0.768 241 E HN 0.459 nan 8.360 nan 0.000 0.453 242 R N -0.802 119.716 120.500 0.030 0.000 2.300 242 R HA 0.262 4.602 4.340 0.000 0.000 0.199 242 R C 0.039 176.363 176.300 0.039 0.000 0.920 242 R CA 0.569 56.687 56.100 0.031 0.000 1.046 242 R CB 0.434 30.750 30.300 0.026 0.000 0.984 242 R HN -0.068 nan 8.270 nan 0.000 0.493 243 S N 1.789 117.517 115.700 0.047 0.000 2.539 243 S HA 0.210 4.680 4.470 0.000 0.000 0.185 243 S C -2.246 172.391 174.600 0.061 0.000 1.181 243 S CA -0.838 57.395 58.200 0.055 0.000 1.216 243 S CB 1.680 64.918 63.200 0.063 0.000 1.476 243 S HN 0.148 nan 8.310 nan 0.000 0.395 244 P HA -0.029 nan 4.420 nan 0.000 0.236 244 P C -0.074 177.263 177.300 0.062 0.000 1.172 244 P CA 0.833 63.968 63.100 0.060 0.000 0.759 244 P CB 0.127 31.857 31.700 0.051 0.000 0.843 245 D N -0.604 119.835 120.400 0.065 0.000 2.379 245 D HA 0.118 4.758 4.640 0.000 0.000 0.208 245 D C 1.063 177.418 176.300 0.091 0.000 1.065 245 D CA -0.081 53.960 54.000 0.069 0.000 0.848 245 D CB 0.333 41.169 40.800 0.059 0.000 0.949 245 D HN 0.250 nan 8.370 nan 0.000 0.509 246 L N 2.062 123.345 121.223 0.101 0.000 2.529 246 L HA -0.068 4.272 4.340 0.000 0.000 0.287 246 L C 1.273 178.241 176.870 0.164 0.000 1.241 246 L CA 0.407 55.327 54.840 0.133 0.000 0.857 246 L CB 0.384 42.514 42.059 0.118 0.000 1.113 246 L HN -0.013 nan 8.230 nan 0.000 0.504 247 D N 0.279 120.827 120.400 0.246 0.000 2.500 247 D HA 0.125 4.765 4.640 0.000 0.000 0.217 247 D C -0.299 176.324 176.300 0.539 0.000 1.159 247 D CA -0.062 54.145 54.000 0.345 0.000 0.828 247 D CB 0.345 41.341 40.800 0.327 0.000 1.039 247 D HN 0.214 nan 8.370 nan 0.000 0.512 248 F N 0.658 120.725 119.950 0.195 0.000 2.622 248 F HA 0.449 4.976 4.527 0.000 0.000 0.318 248 F C -2.021 173.805 175.800 0.043 0.000 1.135 248 F CA -0.890 57.128 58.000 0.031 0.000 1.015 248 F CB 1.645 40.531 39.000 -0.190 0.000 1.275 248 F HN -0.236 nan 8.300 nan 0.000 0.457 249 L N 6.588 127.511 121.223 -0.501 0.000 2.343 249 L HA 0.384 4.724 4.340 0.000 0.000 0.278 249 L C -1.538 175.078 176.870 -0.422 0.000 0.996 249 L CA -1.040 53.586 54.840 -0.357 0.000 0.831 249 L CB 1.583 43.424 42.059 -0.363 0.000 1.232 249 L HN 0.537 nan 8.230 nan 0.000 0.413 250 Y N 3.685 123.794 120.300 -0.319 0.000 2.331 250 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 250 Y C -1.091 174.438 175.900 -0.620 0.000 0.992 250 Y CA -0.978 56.984 58.100 -0.230 0.000 1.121 250 Y CB 0.836 39.241 38.460 -0.093 0.000 1.184 250 Y HN 0.310 nan 8.280 nan 0.000 0.469 251 Y N 2.647 122.475 120.300 -0.786 0.000 2.420 251 Y HA 0.226 4.776 4.550 0.000 0.000 0.334 251 Y C 1.491 176.808 175.900 -0.970 0.000 1.094 251 Y CA -0.170 57.419 58.100 -0.851 0.000 1.126 251 Y CB 1.904 40.093 38.460 -0.452 0.000 1.217 251 Y HN 0.655 nan 8.280 nan 0.000 0.462 252 S N 0.300 115.617 115.700 -0.637 0.000 2.474 252 S HA -0.075 4.395 4.470 0.000 0.000 0.235 252 S C 0.059 174.603 174.600 -0.093 0.000 0.997 252 S CA 1.031 59.039 58.200 -0.320 0.000 0.949 252 S CB -0.780 62.329 63.200 -0.150 0.000 0.766 252 S HN 0.835 nan 8.310 nan 0.000 0.517 253 N N -0.469 118.195 118.700 -0.060 0.000 2.823 253 N HA 0.346 5.086 4.740 0.000 0.000 0.251 253 N C -1.965 173.528 175.510 -0.029 0.000 1.392 253 N CA -0.833 52.247 53.050 0.049 0.000 0.864 253 N CB 0.454 38.978 38.487 0.063 0.000 1.481 253 N HN -0.176 nan 8.380 nan 0.000 0.508 257 A N 2.010 124.389 122.820 -0.735 0.000 1.969 257 A HA 0.318 4.638 4.320 0.000 0.000 0.218 257 A C 2.473 179.632 177.584 -0.708 0.000 1.169 257 A CA 2.271 53.504 52.037 -1.341 0.000 0.635 257 A CB -0.614 17.947 19.000 -0.731 0.000 0.810 257 A HN 0.681 nan 8.150 nan 0.000 0.445 258 A N -0.335 122.253 122.820 -0.386 0.000 1.902 258 A HA 0.134 4.455 4.320 0.000 0.000 0.217 258 A C 2.398 179.869 177.584 -0.188 0.000 1.181 258 A CA 1.825 53.726 52.037 -0.226 0.000 0.623 258 A CB -1.364 17.548 19.000 -0.147 0.000 0.818 258 A HN 0.716 nan 8.150 nan 0.000 0.443 259 G N -0.698 107.986 108.800 -0.193 0.000 2.422 259 G HA2 0.024 3.984 3.960 0.000 0.000 0.218 259 G HA3 0.024 3.984 3.960 0.000 0.000 0.218 259 G C 1.443 176.298 174.900 -0.074 0.000 1.146 259 G CA 1.297 46.329 45.100 -0.114 0.000 0.769 259 G HN 0.696 nan 8.290 nan 0.000 0.547 260 G N 0.629 109.333 108.800 -0.160 0.000 2.396 260 G HA2 -0.033 3.927 3.960 0.000 0.000 0.214 260 G HA3 -0.033 3.927 3.960 0.000 0.000 0.214 260 G C 1.698 176.603 174.900 0.009 0.000 1.166 260 G CA 0.808 45.905 45.100 -0.005 0.000 0.793 260 G HN 0.380 nan 8.290 nan 0.000 0.533 261 L N 0.589 121.745 121.223 -0.112 0.000 2.079 261 L HA 0.044 4.384 4.340 0.000 0.000 0.210 261 L C 2.557 179.406 176.870 -0.035 0.000 1.081 261 L CA 1.437 56.234 54.840 -0.070 0.000 0.752 261 L CB -0.348 41.649 42.059 -0.102 0.000 0.896 261 L HN 0.203 nan 8.230 nan 0.000 0.433 262 L N -2.221 118.989 121.223 -0.022 0.000 2.095 262 L HA -0.183 4.157 4.340 0.000 0.000 0.204 262 L C 2.481 179.369 176.870 0.030 0.000 1.080 262 L CA 1.124 55.962 54.840 -0.003 0.000 0.759 262 L CB -0.807 41.251 42.059 -0.003 0.000 0.914 262 L HN 0.344 nan 8.230 nan 0.000 0.439 263 Y N 0.830 121.107 120.300 -0.038 0.000 2.145 263 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 263 Y C 2.260 178.152 175.900 -0.013 0.000 1.145 263 Y CA 1.396 59.482 58.100 -0.023 0.000 1.148 263 Y CB -0.278 38.171 38.460 -0.019 0.000 0.981 263 Y HN -0.048 nan 8.280 nan 0.000 0.507 264 L N 0.142 121.242 121.223 -0.205 0.000 2.012 264 L HA -0.248 4.092 4.340 0.000 0.000 0.210 264 L C 2.527 179.270 176.870 -0.211 0.000 1.073 264 L CA 1.727 56.408 54.840 -0.264 0.000 0.748 264 L CB -1.235 40.778 42.059 -0.076 0.000 0.891 264 L HN 0.310 nan 8.230 nan 0.000 0.431 265 L N -1.147 120.004 121.223 -0.121 0.000 2.083 265 L HA -0.239 4.101 4.340 0.000 0.000 0.209 265 L C 2.452 179.261 176.870 -0.103 0.000 1.083 265 L CA 1.195 55.983 54.840 -0.087 0.000 0.752 265 L CB -0.567 41.461 42.059 -0.051 0.000 0.899 265 L HN 0.363 nan 8.230 nan 0.000 0.433 266 E N -0.334 119.791 120.200 -0.125 0.000 2.077 266 E HA -0.217 4.133 4.350 0.000 0.000 0.193 266 E C 2.029 178.542 176.600 -0.146 0.000 0.989 266 E CA 0.858 57.195 56.400 -0.106 0.000 0.800 266 E CB 0.006 29.666 29.700 -0.068 0.000 0.746 266 E HN 0.430 nan 8.360 nan 0.000 0.452 267 Q N -0.583 119.053 119.800 -0.273 0.000 2.515 267 Q HA -0.007 4.333 4.340 0.000 0.000 0.212 267 Q C 1.222 177.135 176.000 -0.145 0.000 0.970 267 Q CA 0.893 56.548 55.803 -0.246 0.000 0.941 267 Q CB 0.540 29.025 28.738 -0.423 0.000 0.998 267 Q HN 0.467 nan 8.270 nan 0.000 0.518 268 G N 2.084 110.813 108.800 -0.119 0.000 2.166 268 G HA2 -0.303 3.658 3.960 0.000 0.000 0.260 268 G HA3 -0.303 3.658 3.960 0.000 0.000 0.260 268 G C 0.424 175.288 174.900 -0.060 0.000 0.986 268 G CA 0.611 45.668 45.100 -0.072 0.000 0.683 268 G HN 0.547 nan 8.290 nan 0.000 0.527 269 I N -1.919 118.604 120.570 -0.077 0.000 2.575 269 I HA 0.493 4.663 4.170 0.000 0.000 0.285 269 I C 0.136 176.239 176.117 -0.023 0.000 1.085 269 I CA -0.836 60.437 61.300 -0.045 0.000 1.403 269 I CB 0.986 38.956 38.000 -0.050 0.000 1.409 269 I HN 0.002 nan 8.210 nan 0.000 0.557 270 D N 6.737 127.137 120.400 -0.000 0.000 2.383 270 D HA 0.215 4.856 4.640 0.000 0.000 0.252 270 D C -0.666 175.656 176.300 0.037 0.000 1.166 270 D CA -0.074 53.936 54.000 0.016 0.000 0.879 270 D CB 0.976 41.789 40.800 0.021 0.000 1.164 270 D HN 0.365 nan 8.370 nan 0.000 0.462 271 I N 6.724 127.318 120.570 0.040 0.000 2.389 271 I HA 0.190 4.360 4.170 0.000 0.000 0.288 271 I C -1.544 174.624 176.117 0.084 0.000 0.999 271 I CA -2.307 59.032 61.300 0.065 0.000 1.129 271 I CB 1.412 39.436 38.000 0.039 0.000 1.288 271 I HN 0.304 nan 8.210 nan 0.000 0.444 272 P HA 0.105 nan 4.420 nan 0.000 0.261 272 P C 1.311 178.722 177.300 0.186 0.000 1.268 272 P CA 0.238 63.465 63.100 0.211 0.000 0.833 272 P CB 0.771 32.669 31.700 0.331 0.000 1.231 273 G N 1.572 110.436 108.800 0.105 0.000 2.703 273 G HA2 -0.348 3.612 3.960 0.000 0.000 0.222 273 G HA3 -0.348 3.612 3.960 0.000 0.000 0.222 273 G C 1.596 176.537 174.900 0.067 0.000 1.183 273 G CA 1.160 46.298 45.100 0.064 0.000 0.775 273 G HN 0.390 nan 8.290 nan 0.000 0.615 274 Q N -0.800 119.047 119.800 0.079 0.000 2.226 274 Q HA 0.274 4.615 4.340 0.000 0.000 0.199 274 Q C 0.384 176.468 176.000 0.141 0.000 0.945 274 Q CA 0.308 56.160 55.803 0.082 0.000 0.861 274 Q CB 0.254 29.024 28.738 0.055 0.000 0.953 274 Q HN 0.476 nan 8.270 nan 0.000 0.490 275 I N 0.502 121.166 120.570 0.156 0.000 2.569 275 I HA 0.437 4.607 4.170 0.000 0.000 0.290 275 I C -0.309 175.918 176.117 0.183 0.000 1.088 275 I CA -0.949 60.464 61.300 0.189 0.000 1.047 275 I CB 2.242 40.297 38.000 0.092 0.000 1.237 275 I HN 0.061 nan 8.210 nan 0.000 0.421 276 G N 5.785 114.719 108.800 0.223 0.000 2.489 276 G HA2 0.906 4.866 3.960 0.000 0.000 0.327 276 G HA3 0.906 4.866 3.960 0.000 0.000 0.327 276 G C -1.044 173.406 174.900 -0.751 0.000 1.189 276 G CA -0.628 44.496 45.100 0.041 0.000 0.962 276 G HN 0.664 nan 8.290 nan 0.000 0.486 277 L N -2.347 118.507 121.223 -0.615 0.000 2.568 277 L HA 0.999 5.339 4.340 0.000 0.000 0.257 277 L C -0.621 176.151 176.870 -0.163 0.000 1.024 277 L CA -1.369 53.026 54.840 -0.741 0.000 0.854 277 L CB 1.742 43.683 42.059 -0.196 0.000 1.460 277 L HN 1.083 nan 8.230 nan 0.000 0.409 278 A N -0.456 122.411 122.820 0.078 0.000 2.608 278 A HA 0.952 5.272 4.320 0.000 0.000 0.292 278 A C -0.680 177.111 177.584 0.345 0.000 1.066 278 A CA 0.101 52.316 52.037 0.295 0.000 0.676 278 A CB 1.367 20.654 19.000 0.478 0.000 1.277 278 A HN 1.322 nan 8.150 nan 0.000 0.413 279 G N -0.948 108.001 108.800 0.248 0.000 3.195 279 G HA2 0.780 4.740 3.960 0.000 0.000 0.217 279 G HA3 0.780 4.740 3.960 0.000 0.000 0.217 279 G C -1.460 173.614 174.900 0.290 0.000 1.166 279 G CA -0.371 44.822 45.100 0.156 0.000 0.812 279 G HN 1.546 nan 8.290 nan 0.000 0.617 280 F N -0.767 119.194 119.950 0.018 0.000 2.654 280 F HA 0.513 5.040 4.527 0.000 0.000 0.308 280 F C 0.379 176.190 175.800 0.019 0.000 1.108 280 F CA -0.411 57.621 58.000 0.054 0.000 0.957 280 F CB 1.999 41.050 39.000 0.085 0.000 1.309 280 F HN 0.497 nan 8.300 nan 0.000 0.446 281 N N 1.704 119.822 118.700 -0.970 0.000 2.719 281 N HA -0.224 4.516 4.740 0.000 0.000 0.181 281 N C -0.195 175.075 175.510 -0.400 0.000 1.588 281 N CA 1.138 53.788 53.050 -0.667 0.000 2.634 281 N CB -0.937 37.406 38.487 -0.240 0.000 1.107 281 N HN 0.838 nan 8.380 nan 0.000 0.736 282 N N 0.278 118.823 118.700 -0.258 0.000 2.780 282 N HA -0.154 4.586 4.740 0.000 0.000 0.247 282 N C -0.405 175.032 175.510 -0.122 0.000 1.076 282 N CA 0.942 53.895 53.050 -0.162 0.000 0.688 282 N CB -1.445 36.944 38.487 -0.164 0.000 0.957 282 N HN 0.560 nan 8.380 nan 0.000 0.551 283 V N -1.896 117.955 119.914 -0.105 0.000 2.963 283 V HA 0.173 4.293 4.120 0.000 0.000 0.306 283 V C 1.785 177.844 176.094 -0.058 0.000 1.077 283 V CA 0.340 62.594 62.300 -0.077 0.000 1.124 283 V CB 1.523 33.310 31.823 -0.061 0.000 0.987 283 V HN 0.376 nan 8.190 nan 0.000 0.487 284 E N 1.955 122.128 120.200 -0.046 0.000 2.118 284 E HA -0.245 4.105 4.350 0.000 0.000 0.195 284 E C 1.689 178.270 176.600 -0.032 0.000 0.992 284 E CA 2.160 58.539 56.400 -0.035 0.000 0.804 284 E CB -0.126 29.558 29.700 -0.027 0.000 0.741 284 E HN 0.886 nan 8.360 nan 0.000 0.458 285 L N 0.345 121.549 121.223 -0.033 0.000 2.137 285 L HA -0.237 4.103 4.340 0.000 0.000 0.213 285 L C 2.384 179.233 176.870 -0.035 0.000 1.085 285 L CA 0.897 55.718 54.840 -0.032 0.000 0.760 285 L CB -0.221 41.817 42.059 -0.034 0.000 0.893 285 L HN 0.160 nan 8.230 nan 0.000 0.434 286 L N -0.589 120.610 121.223 -0.041 0.000 2.187 286 L HA -0.242 4.098 4.340 0.000 0.000 0.213 286 L C 2.402 179.255 176.870 -0.028 0.000 1.100 286 L CA 1.524 56.340 54.840 -0.040 0.000 0.765 286 L CB -0.770 41.263 42.059 -0.043 0.000 0.904 286 L HN 0.356 nan 8.230 nan 0.000 0.437 287 Q N -1.225 118.560 119.800 -0.025 0.000 2.488 287 Q HA 0.057 4.397 4.340 0.000 0.000 0.211 287 Q C 1.801 177.792 176.000 -0.015 0.000 0.967 287 Q CA 0.937 56.729 55.803 -0.017 0.000 0.926 287 Q CB -0.141 28.588 28.738 -0.016 0.000 0.992 287 Q HN 0.411 nan 8.270 nan 0.000 0.506 288 G N -1.324 107.465 108.800 -0.018 0.000 3.393 288 G HA2 0.281 4.241 3.960 0.000 0.000 0.255 288 G HA3 0.281 4.241 3.960 0.000 0.000 0.255 288 G C -0.104 174.786 174.900 -0.018 0.000 1.097 288 G CA -0.244 44.846 45.100 -0.016 0.000 0.780 288 G HN 0.116 nan 8.290 nan 0.000 0.540 289 L N 0.788 121.999 121.223 -0.020 0.000 2.375 289 L HA 0.336 4.676 4.340 0.000 0.000 0.268 289 L C -0.750 176.111 176.870 -0.016 0.000 1.058 289 L CA -1.884 52.943 54.840 -0.022 0.000 0.803 289 L CB 1.715 43.755 42.059 -0.031 0.000 1.212 289 L HN -0.089 nan 8.230 nan 0.000 0.451 290 P HA -0.023 nan 4.420 nan 0.000 0.234 290 P C -0.080 177.217 177.300 -0.006 0.000 1.167 290 P CA 0.897 63.991 63.100 -0.010 0.000 0.763 290 P CB 0.402 32.095 31.700 -0.012 0.000 0.835 291 R N 0.091 120.587 120.500 -0.007 0.000 2.698 291 R HA 0.341 4.682 4.340 0.000 0.000 0.275 291 R C -0.262 176.040 176.300 0.003 0.000 1.001 291 R CA -0.785 55.316 56.100 0.002 0.000 0.896 291 R CB 1.535 31.836 30.300 0.002 0.000 1.218 291 R HN -0.016 nan 8.270 nan 0.000 0.462 292 K N 2.309 122.719 120.400 0.017 0.000 2.262 292 K HA 0.246 4.566 4.320 0.000 0.000 0.288 292 K C 0.267 176.886 176.600 0.031 0.000 1.090 292 K CA -0.222 56.078 56.287 0.021 0.000 0.918 292 K CB 0.611 33.130 32.500 0.033 0.000 1.139 292 K HN 0.331 nan 8.250 nan 0.000 0.462 293 L N 2.849 124.079 121.223 0.012 0.000 2.455 293 L HA 0.072 4.412 4.340 0.000 0.000 0.272 293 L C 0.186 177.083 176.870 0.045 0.000 1.174 293 L CA -0.175 54.675 54.840 0.016 0.000 0.869 293 L CB 0.500 42.543 42.059 -0.026 0.000 1.130 293 L HN 0.696 nan 8.230 nan 0.000 0.474 294 A N 4.162 127.035 122.820 0.089 0.000 2.488 294 A HA 0.464 4.784 4.320 0.000 0.000 0.249 294 A C 0.113 177.756 177.584 0.100 0.000 1.083 294 A CA 0.411 52.519 52.037 0.118 0.000 0.768 294 A CB 0.566 19.691 19.000 0.209 0.000 1.017 294 A HN 0.780 nan 8.150 nan 0.000 0.496 298 A N 1.388 123.982 122.820 -0.377 0.000 2.251 298 A HA 0.284 4.604 4.320 0.000 0.000 0.209 298 A C 1.060 178.581 177.584 -0.105 0.000 1.187 298 A CA 0.475 52.367 52.037 -0.241 0.000 0.823 298 A CB -0.587 18.274 19.000 -0.230 0.000 0.846 298 A HN 1.086 nan 8.150 nan 0.000 0.486 299 C N -1.061 118.172 119.300 -0.111 0.000 4.424 299 C HA -0.162 4.298 4.460 0.000 0.000 0.304 299 C C 1.809 176.759 174.990 -0.066 0.000 1.344 299 C CA 0.678 59.654 59.018 -0.069 0.000 2.033 299 C CB -3.097 24.619 27.740 -0.040 0.000 1.264 299 C HN 0.822 nan 8.230 nan 0.000 0.750 300 R N -0.019 120.424 120.500 -0.095 0.000 2.132 300 R HA -0.188 4.152 4.340 0.000 0.000 0.233 300 R C 2.127 178.391 176.300 -0.060 0.000 1.125 300 R CA 2.359 58.398 56.100 -0.103 0.000 0.914 300 R CB -0.263 29.968 30.300 -0.114 0.000 0.845 300 R HN 0.600 nan 8.270 nan 0.000 0.431 301 L N 1.049 122.244 121.223 -0.046 0.000 2.017 301 L HA -0.152 4.188 4.340 0.000 0.000 0.208 301 L C 1.852 178.713 176.870 -0.015 0.000 1.073 301 L CA 1.859 56.684 54.840 -0.025 0.000 0.745 301 L CB -0.382 41.664 42.059 -0.023 0.000 0.894 301 L HN 0.137 nan 8.230 nan 0.000 0.432 302 E N -0.124 120.064 120.200 -0.019 0.000 2.070 302 E HA -0.242 4.108 4.350 0.000 0.000 0.197 302 E C 2.171 178.769 176.600 -0.002 0.000 1.004 302 E CA 2.033 58.427 56.400 -0.010 0.000 0.805 302 E CB -0.437 29.255 29.700 -0.013 0.000 0.744 302 E HN 0.524 nan 8.360 nan 0.000 0.451 303 I N 0.374 120.942 120.570 -0.004 0.000 2.179 303 I HA -0.227 3.943 4.170 0.000 0.000 0.242 303 I C 2.381 178.511 176.117 0.023 0.000 1.088 303 I CA 1.420 62.728 61.300 0.012 0.000 1.357 303 I CB -0.639 37.368 38.000 0.012 0.000 1.051 303 I HN 0.220 nan 8.210 nan 0.000 0.409 304 G N 0.824 109.635 108.800 0.018 0.000 2.440 304 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 304 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 304 G C 1.779 176.694 174.900 0.025 0.000 1.154 304 G CA 0.537 45.656 45.100 0.031 0.000 0.767 304 G HN 0.319 nan 8.290 nan 0.000 0.552 305 R N 0.013 120.523 120.500 0.016 0.000 2.066 305 R HA 0.028 4.368 4.340 0.000 0.000 0.232 305 R C 2.488 178.797 176.300 0.015 0.000 1.131 305 R CA 1.241 57.350 56.100 0.014 0.000 0.955 305 R CB -0.329 29.976 30.300 0.008 0.000 0.851 305 R HN 0.145 nan 8.270 nan 0.000 0.432 306 K N 1.284 121.693 120.400 0.015 0.000 2.032 306 K HA -0.113 4.207 4.320 0.000 0.000 0.209 306 K C 2.009 178.622 176.600 0.021 0.000 1.048 306 K CA 1.815 58.111 56.287 0.016 0.000 0.927 306 K CB -0.520 31.989 32.500 0.016 0.000 0.712 306 K HN 0.210 nan 8.250 nan 0.000 0.441 307 A N 0.214 123.050 122.820 0.027 0.000 1.902 307 A HA -0.069 4.251 4.320 0.000 0.000 0.217 307 A C 2.338 179.938 177.584 0.026 0.000 1.181 307 A CA 2.094 54.149 52.037 0.031 0.000 0.623 307 A CB -1.014 18.012 19.000 0.043 0.000 0.818 307 A HN 0.376 nan 8.150 nan 0.000 0.443 308 A N -0.157 122.678 122.820 0.025 0.000 1.902 308 A HA -0.195 4.125 4.320 0.000 0.000 0.217 308 A C 1.909 179.503 177.584 0.016 0.000 1.181 308 A CA 1.760 53.809 52.037 0.021 0.000 0.623 308 A CB -0.549 18.462 19.000 0.020 0.000 0.818 308 A HN 0.650 nan 8.150 nan 0.000 0.443 309 E N -0.265 119.944 120.200 0.015 0.000 2.051 309 E HA -0.163 4.187 4.350 0.000 0.000 0.192 309 E C 1.889 178.496 176.600 0.012 0.000 0.991 309 E CA 1.334 57.741 56.400 0.012 0.000 0.799 309 E CB -0.330 29.376 29.700 0.011 0.000 0.748 309 E HN 0.694 nan 8.360 nan 0.000 0.449 310 I N 1.196 121.775 120.570 0.014 0.000 2.208 310 I HA -0.289 3.881 4.170 0.000 0.000 0.245 310 I C 2.232 178.356 176.117 0.012 0.000 1.097 310 I CA 0.720 62.028 61.300 0.013 0.000 1.363 310 I CB -0.307 37.703 38.000 0.016 0.000 1.051 310 I HN 0.165 nan 8.210 nan 0.000 0.413 311 I N 1.093 121.671 120.570 0.013 0.000 2.090 311 I HA -0.274 3.896 4.170 0.000 0.000 0.236 311 I C 2.951 179.074 176.117 0.010 0.000 1.064 311 I CA 1.823 63.130 61.300 0.011 0.000 1.324 311 I CB -1.642 36.366 38.000 0.013 0.000 1.044 311 I HN 0.187 nan 8.210 nan 0.000 0.399 312 A N 0.785 123.611 122.820 0.010 0.000 1.892 312 A HA -0.294 4.026 4.320 0.000 0.000 0.218 312 A C 2.449 180.037 177.584 0.007 0.000 1.188 312 A CA 2.380 54.422 52.037 0.008 0.000 0.631 312 A CB -0.746 18.259 19.000 0.008 0.000 0.822 312 A HN 0.375 nan 8.150 nan 0.000 0.447 313 K N -1.288 119.117 120.400 0.008 0.000 2.026 313 K HA -0.127 4.193 4.320 0.000 0.000 0.208 313 K C 2.397 179.001 176.600 0.006 0.000 1.048 313 K CA 1.171 57.462 56.287 0.007 0.000 0.929 313 K CB -0.109 32.396 32.500 0.007 0.000 0.713 313 K HN 0.199 nan 8.250 nan 0.000 0.439 314 R N 0.623 121.127 120.500 0.007 0.000 2.105 314 R HA -0.107 4.233 4.340 0.000 0.000 0.239 314 R C 2.223 178.526 176.300 0.005 0.000 1.135 314 R CA 1.246 57.350 56.100 0.006 0.000 0.967 314 R CB -0.637 29.666 30.300 0.006 0.000 0.861 314 R HN 0.287 nan 8.270 nan 0.000 0.442 315 L N -0.032 121.194 121.223 0.005 0.000 2.072 315 L HA -0.083 4.257 4.340 0.000 0.000 0.205 315 L C 2.542 179.415 176.870 0.004 0.000 1.079 315 L CA 1.072 55.915 54.840 0.004 0.000 0.752 315 L CB -0.472 41.590 42.059 0.005 0.000 0.906 315 L HN 0.233 nan 8.230 nan 0.000 0.436 316 E N 0.218 120.421 120.200 0.004 0.000 2.038 316 E HA -0.251 4.099 4.350 0.000 0.000 0.195 316 E C 0.181 176.783 176.600 0.004 0.000 1.000 316 E CA 1.492 57.895 56.400 0.004 0.000 0.803 316 E CB 0.285 29.988 29.700 0.004 0.000 0.750 316 E HN 0.215 nan 8.360 nan 0.000 0.448 317 D N -1.360 119.042 120.400 0.004 0.000 2.346 317 D HA 0.196 4.836 4.640 0.000 0.000 0.255 317 D C -2.257 174.046 176.300 0.004 0.000 1.276 317 D CA -2.040 51.962 54.000 0.004 0.000 0.941 317 D CB 1.554 42.356 40.800 0.004 0.000 1.199 317 D HN -0.135 nan 8.370 nan 0.000 0.537 318 P HA -0.082 nan 4.420 nan 0.000 0.221 318 P C 0.584 177.886 177.300 0.003 0.000 1.145 318 P CA 0.837 63.939 63.100 0.003 0.000 0.795 318 P CB 0.404 32.105 31.700 0.003 0.000 0.775 319 E N -1.084 119.118 120.200 0.003 0.000 2.479 319 E HA 0.165 4.515 4.350 0.000 0.000 0.193 319 E C 1.788 178.390 176.600 0.004 0.000 1.049 319 E CA 0.207 56.609 56.400 0.003 0.000 0.870 319 E CB -0.588 29.114 29.700 0.003 0.000 0.944 319 E HN 0.168 nan 8.360 nan 0.000 0.492 320 A N 1.623 124.445 122.820 0.004 0.000 1.940 320 A HA -0.177 4.143 4.320 0.000 0.000 0.219 320 A C 0.786 178.373 177.584 0.005 0.000 1.176 320 A CA 1.198 53.237 52.037 0.004 0.000 0.631 320 A CB -0.412 18.590 19.000 0.005 0.000 0.814 320 A HN 0.225 nan 8.150 nan 0.000 0.446 321 E N -1.145 119.058 120.200 0.005 0.000 6.456 321 E HA -0.132 4.218 4.350 0.000 0.000 0.224 321 E C -0.223 176.381 176.600 0.006 0.000 1.370 321 E CA 0.946 57.349 56.400 0.005 0.000 1.397 321 E CB -1.839 27.863 29.700 0.005 0.000 0.962 321 E HN 0.977 nan 8.360 nan 0.000 0.301 322 I N -0.709 119.865 120.570 0.007 0.000 3.516 322 I HA 0.597 4.767 4.170 0.000 0.000 0.302 322 I C 0.168 176.290 176.117 0.008 0.000 1.143 322 I CA -1.316 59.989 61.300 0.007 0.000 1.003 322 I CB 1.570 39.574 38.000 0.008 0.000 1.347 322 I HN 0.354 nan 8.210 nan 0.000 0.486 323 E N 1.093 121.299 120.200 0.009 0.000 2.129 323 E HA 0.171 4.521 4.350 0.000 0.000 0.283 323 E C 0.086 176.693 176.600 0.012 0.000 1.080 323 E CA 0.004 56.410 56.400 0.010 0.000 0.867 323 E CB 0.784 30.490 29.700 0.010 0.000 1.056 323 E HN 0.761 nan 8.360 nan 0.000 0.404 324 T N 1.421 115.982 114.554 0.013 0.000 3.023 324 T HA 0.206 4.556 4.350 0.000 0.000 0.253 324 T C 0.710 175.421 174.700 0.019 0.000 1.038 324 T CA -0.283 61.826 62.100 0.015 0.000 0.962 324 T CB 0.291 69.167 68.868 0.014 0.000 1.018 324 T HN 0.260 nan 8.240 nan 0.000 0.521 325 R N 1.198 121.708 120.500 0.018 0.000 2.363 325 R HA 0.556 4.896 4.340 0.000 0.000 0.297 325 R C -1.138 175.173 176.300 0.019 0.000 1.208 325 R CA -0.380 55.732 56.100 0.020 0.000 1.121 325 R CB 0.987 31.299 30.300 0.019 0.000 1.124 325 R HN 0.369 nan 8.270 nan 0.000 0.561 326 I N 1.860 122.442 120.570 0.021 0.000 2.359 326 I HA 0.274 4.444 4.170 0.000 0.000 0.294 326 I C 0.030 176.157 176.117 0.018 0.000 0.987 326 I CA -0.432 60.879 61.300 0.017 0.000 1.225 326 I CB 2.179 40.189 38.000 0.017 0.000 1.366 326 I HN 0.315 nan 8.210 nan 0.000 0.466 327 T N 7.081 121.643 114.554 0.013 0.000 2.864 327 T HA 0.498 4.848 4.350 0.000 0.000 0.310 327 T C -0.091 174.612 174.700 0.005 0.000 1.040 327 T CA -0.516 61.590 62.100 0.009 0.000 0.977 327 T CB 0.598 69.472 68.868 0.009 0.000 0.976 327 T HN 0.263 nan 8.240 nan 0.000 0.459 328 L N 2.636 123.859 121.223 0.001 0.000 2.399 328 L HA 0.480 4.820 4.340 0.000 0.000 0.266 328 L C 0.680 177.547 176.870 -0.004 0.000 1.114 328 L CA -0.558 54.281 54.840 -0.001 0.000 0.804 328 L CB 0.769 42.826 42.059 -0.004 0.000 1.146 328 L HN 0.589 nan 8.230 nan 0.000 0.451 329 E N 2.763 122.962 120.200 -0.001 0.000 2.795 329 E HA 0.252 4.602 4.350 0.000 0.000 0.226 329 E C -2.274 174.328 176.600 0.003 0.000 1.088 329 E CA -1.557 54.844 56.400 0.002 0.000 0.812 329 E CB 0.959 30.662 29.700 0.006 0.000 1.328 329 E HN 0.414 nan 8.360 nan 0.000 0.410 330 P HA 0.096 nan 4.420 nan 0.000 0.269 330 P C -0.382 176.919 177.300 0.002 0.000 1.215 330 P CA -0.225 62.872 63.100 -0.004 0.000 0.780 330 P CB 1.197 32.889 31.700 -0.013 0.000 0.898 331 K N 1.273 121.667 120.400 -0.012 0.000 2.166 331 K HA 0.469 4.790 4.320 0.000 0.000 0.245 331 K C 0.508 177.068 176.600 -0.066 0.000 0.967 331 K CA -1.158 55.117 56.287 -0.020 0.000 0.863 331 K CB 1.352 33.850 32.500 -0.002 0.000 1.107 331 K HN 0.458 nan 8.250 nan 0.000 0.436 332 I N 1.026 121.513 120.570 -0.139 0.000 2.752 332 I HA -0.092 4.078 4.170 0.000 0.000 0.287 332 I C 0.874 176.792 176.117 -0.332 0.000 1.188 332 I CA 0.427 61.548 61.300 -0.299 0.000 1.427 332 I CB 0.638 38.260 38.000 -0.629 0.000 1.365 332 I HN 0.327 nan 8.210 nan 0.000 0.585 333 S N 5.331 120.883 115.700 -0.247 0.000 2.528 333 S HA 0.291 4.761 4.470 0.000 0.000 0.303 333 S C 0.613 175.151 174.600 -0.105 0.000 1.123 333 S CA -0.569 57.559 58.200 -0.120 0.000 1.138 333 S CB 0.125 63.292 63.200 -0.056 0.000 0.984 333 S HN 0.446 nan 8.310 nan 0.000 0.474 334 Y N 4.157 124.493 120.300 0.060 0.000 2.403 334 Y HA 0.092 4.642 4.550 0.000 0.000 0.291 334 Y C 2.133 178.078 175.900 0.075 0.000 1.143 334 Y CA 0.821 58.967 58.100 0.076 0.000 1.257 334 Y CB -0.740 37.762 38.460 0.069 0.000 0.984 334 Y HN 0.971 nan 8.280 nan 0.000 0.550 335 G N 1.008 109.918 108.800 0.184 0.000 2.582 335 G HA2 -0.406 3.554 3.960 0.000 0.000 0.300 335 G HA3 -0.406 3.554 3.960 0.000 0.000 0.300 335 G C 0.211 175.193 174.900 0.136 0.000 1.300 335 G CA 0.766 45.941 45.100 0.125 0.000 0.959 335 G HN 0.480 nan 8.290 nan 0.000 0.548 336 D N -0.621 119.843 120.400 0.106 0.000 2.431 336 D HA 0.314 4.954 4.640 0.000 0.000 0.213 336 D C 1.422 177.794 176.300 0.119 0.000 1.130 336 D CA 0.997 55.057 54.000 0.100 0.000 0.834 336 D CB 0.009 40.849 40.800 0.067 0.000 0.985 336 D HN 0.810 nan 8.370 nan 0.000 0.504 337 T N -2.781 111.858 114.554 0.141 0.000 2.867 337 T HA 0.437 4.787 4.350 0.000 0.000 0.286 337 T C 1.169 176.026 174.700 0.261 0.000 1.022 337 T CA -0.465 61.733 62.100 0.164 0.000 0.933 337 T CB 1.352 70.287 68.868 0.111 0.000 1.280 337 T HN 0.091 nan 8.240 nan 0.000 0.566 338 L N -1.024 120.413 121.223 0.357 0.000 3.683 338 L HA -0.259 4.082 4.340 0.000 0.000 0.053 338 L C 0.381 177.530 176.870 0.465 0.000 4.276 338 L CA 1.707 56.842 54.840 0.492 0.000 0.727 338 L CB -1.239 41.092 42.059 0.454 0.000 3.467 338 L HN 0.808 nan 8.230 nan 0.000 0.839 339 K N 1.983 122.562 120.400 0.298 0.000 2.430 339 K HA 0.074 4.394 4.320 0.000 0.000 0.280 339 K C 0.054 176.740 176.600 0.144 0.000 1.063 339 K CA 0.261 56.646 56.287 0.163 0.000 1.071 339 K CB 0.422 32.923 32.500 0.003 0.000 0.899 339 K HN 0.216 nan 8.250 nan 0.000 0.473 340 R N 0.000 120.568 120.500 0.113 0.000 2.786 340 R HA 0.000 4.340 4.340 0.000 0.000 0.208 340 R CA 0.000 56.136 56.100 0.059 0.000 0.921 340 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535