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 2wrh_1_H DATA FIRST_RESID 5 DATA SEQUENCE DTICVGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcSLGIAPL DATA SEQUENCE QLGKcNVAGW LLGNPEcDLL LTANSWSYII ETSNSENGTc YPGEFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKA SSWPNHETKG VTAAcSYSGA SSFYRNLLWI DATA SEQUENCE TKKGTSYPKL SKSYTNNKGK EVLVLWGVHH PPSVSEQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFA PEIAARPKVR GQAGRMNYYW TLLDQGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNKGS DSGIITSDAP VHNcDTRcQT PHGALNSSLP FQNVHPITIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNV PSR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N -2.300 112.252 114.554 -0.002 0.000 3.172 6 T HA 0.567 4.924 4.350 0.011 0.000 0.320 6 T C -1.125 173.573 174.700 -0.003 0.000 1.085 6 T CA -0.703 61.396 62.100 -0.002 0.000 1.052 6 T CB 0.945 69.811 68.868 -0.004 0.000 1.107 6 T HN 0.289 nan 8.240 nan 0.000 0.458 7 I N 2.804 123.373 120.570 -0.001 0.000 2.392 7 I HA 0.740 4.917 4.170 0.011 0.000 0.295 7 I C -0.123 175.992 176.117 -0.002 0.000 0.985 7 I CA -0.677 60.623 61.300 -0.001 0.000 1.221 7 I CB -0.036 37.965 38.000 0.001 0.000 1.366 7 I HN 1.196 nan 8.210 nan 0.000 0.467 8 C N 5.647 124.944 119.300 -0.005 0.000 2.529 8 C HA 0.772 5.239 4.460 0.011 0.000 0.329 8 C C 0.010 174.998 174.990 -0.003 0.000 1.194 8 C CA -0.749 58.264 59.018 -0.007 0.000 1.779 8 C CB 1.309 29.038 27.740 -0.018 0.000 2.322 8 C HN 0.713 nan 8.230 nan 0.000 0.500 9 V N 2.010 121.927 119.914 0.004 0.000 2.532 9 V HA 0.935 5.062 4.120 0.011 0.000 0.295 9 V C 0.601 176.701 176.094 0.010 0.000 1.041 9 V CA 0.408 62.719 62.300 0.018 0.000 0.926 9 V CB 1.328 33.173 31.823 0.036 0.000 0.992 9 V HN 1.231 nan 8.190 nan 0.000 0.457 10 G N 2.796 111.605 108.800 0.015 0.000 2.548 10 G HA2 0.664 4.631 3.960 0.011 0.000 0.301 10 G HA3 0.664 4.631 3.960 0.011 0.000 0.301 10 G C -1.898 173.018 174.900 0.026 0.000 1.349 10 G CA -0.544 44.515 45.100 -0.069 0.000 0.792 10 G HN 0.771 nan 8.290 nan 0.000 0.481 11 Y N -1.874 118.450 120.300 0.039 0.000 2.634 11 Y HA 0.801 5.358 4.550 0.012 0.000 0.340 11 Y C -0.026 175.927 175.900 0.089 0.000 1.058 11 Y CA -1.586 56.554 58.100 0.067 0.000 1.081 11 Y CB 0.807 39.302 38.460 0.059 0.000 1.295 11 Y HN 0.802 nan 8.280 nan 0.000 0.487 12 H N 1.031 120.237 119.070 0.227 0.000 2.790 12 H HA 0.621 5.184 4.556 0.011 0.000 0.358 12 H C -0.907 174.523 175.328 0.171 0.000 1.103 12 H CA 0.520 56.657 56.048 0.148 0.000 1.426 12 H CB 0.647 30.501 29.762 0.153 0.000 1.424 12 H HN 1.016 nan 8.280 nan 0.000 0.599 13 A N 3.990 126.413 122.820 -0.662 0.000 2.587 13 A HA 0.579 4.906 4.320 0.011 0.000 0.293 13 A C -1.102 176.070 177.584 -0.687 0.000 1.087 13 A CA -0.408 51.337 52.037 -0.487 0.000 0.692 13 A CB 1.527 20.412 19.000 -0.191 0.000 1.291 13 A HN 1.012 nan 8.150 nan 0.000 0.407 14 N N -0.839 117.660 118.700 -0.335 0.000 3.344 14 N HA 0.258 5.004 4.740 0.011 0.000 0.296 14 N C -0.562 174.892 175.510 -0.093 0.000 1.571 14 N CA -0.279 52.664 53.050 -0.178 0.000 0.844 14 N CB 0.107 38.558 38.487 -0.060 0.000 1.718 14 N HN 0.382 nan 8.380 nan 0.000 0.589 15 N N -1.308 117.359 118.700 -0.055 0.000 2.362 15 N HA 0.068 4.815 4.740 0.011 0.000 0.204 15 N C -0.365 175.120 175.510 -0.042 0.000 1.166 15 N CA -0.218 52.808 53.050 -0.041 0.000 0.831 15 N CB -0.331 38.141 38.487 -0.025 0.000 1.008 15 N HN 0.488 nan 8.380 nan 0.000 0.472 16 S N 0.363 116.028 115.700 -0.059 0.000 2.560 16 S HA 0.138 4.615 4.470 0.011 0.000 0.284 16 S C 0.957 175.531 174.600 -0.043 0.000 1.327 16 S CA 0.113 58.275 58.200 -0.063 0.000 1.055 16 S CB 0.279 63.416 63.200 -0.105 0.000 0.868 16 S HN 0.535 nan 8.310 nan 0.000 0.506 17 T N 0.515 115.050 114.554 -0.033 0.000 3.145 17 T HA 0.253 4.610 4.350 0.011 0.000 0.281 17 T C -0.308 174.381 174.700 -0.018 0.000 1.003 17 T CA -0.609 61.477 62.100 -0.023 0.000 0.901 17 T CB -0.157 68.701 68.868 -0.018 0.000 1.112 17 T HN 0.469 nan 8.240 nan 0.000 0.535 18 D N 2.823 123.210 120.400 -0.022 0.000 2.525 18 D HA 0.256 4.903 4.640 0.011 0.000 0.235 18 D C -0.081 176.214 176.300 -0.008 0.000 1.137 18 D CA 1.018 55.010 54.000 -0.013 0.000 0.868 18 D CB 1.121 41.913 40.800 -0.013 0.000 1.180 18 D HN 0.240 nan 8.370 nan 0.000 0.465 19 T N 0.898 115.450 114.554 -0.004 0.000 2.879 19 T HA 0.550 4.907 4.350 0.011 0.000 0.290 19 T C -0.779 173.921 174.700 -0.001 0.000 0.993 19 T CA -0.706 61.391 62.100 -0.004 0.000 0.975 19 T CB 0.609 69.473 68.868 -0.006 0.000 0.981 19 T HN 0.184 nan 8.240 nan 0.000 0.439 20 V N 1.752 121.666 119.914 -0.001 0.000 3.074 20 V HA 0.805 4.932 4.120 0.011 0.000 0.314 20 V C -1.080 175.010 176.094 -0.006 0.000 1.117 20 V CA -0.966 61.334 62.300 -0.001 0.000 1.014 20 V CB 2.315 34.141 31.823 0.005 0.000 1.057 20 V HN 0.733 nan 8.190 nan 0.000 0.438 21 D N 2.030 122.424 120.400 -0.010 0.000 2.168 21 D HA 0.646 5.293 4.640 0.011 0.000 0.246 21 D C 0.244 176.536 176.300 -0.014 0.000 1.050 21 D CA 0.154 54.145 54.000 -0.014 0.000 0.857 21 D CB 2.070 42.858 40.800 -0.020 0.000 1.169 21 D HN 1.080 nan 8.370 nan 0.000 0.453 22 T N -2.385 112.160 114.554 -0.014 0.000 2.919 22 T HA 0.278 4.634 4.350 0.011 0.000 0.282 22 T C 0.992 175.682 174.700 -0.016 0.000 1.020 22 T CA -0.678 61.413 62.100 -0.014 0.000 0.994 22 T CB 1.108 69.968 68.868 -0.012 0.000 1.180 22 T HN 0.021 nan 8.240 nan 0.000 0.566 23 V N 0.204 120.108 119.914 -0.016 0.000 2.719 23 V HA 0.146 4.273 4.120 0.011 0.000 0.252 23 V C 1.919 178.004 176.094 -0.015 0.000 1.065 23 V CA 1.342 63.632 62.300 -0.016 0.000 1.086 23 V CB -0.947 30.867 31.823 -0.015 0.000 0.700 23 V HN 0.767 nan 8.190 nan 0.000 0.467 24 L N -0.603 120.612 121.223 -0.013 0.000 2.416 24 L HA 0.344 4.691 4.340 0.011 0.000 0.216 24 L C 0.965 177.828 176.870 -0.012 0.000 1.098 24 L CA 0.424 55.257 54.840 -0.012 0.000 0.840 24 L CB 0.200 42.252 42.059 -0.012 0.000 0.981 24 L HN 0.331 nan 8.230 nan 0.000 0.462 25 E N 0.194 120.387 120.200 -0.012 0.000 2.331 25 E HA 0.346 4.702 4.350 0.011 0.000 0.275 25 E C -1.106 175.486 176.600 -0.012 0.000 0.895 25 E CA -0.620 55.773 56.400 -0.011 0.000 0.753 25 E CB 2.021 31.714 29.700 -0.011 0.000 1.216 25 E HN -0.068 nan 8.360 nan 0.000 0.434 26 K N 1.772 122.165 120.400 -0.012 0.000 2.132 26 K HA 0.321 4.648 4.320 0.011 0.000 0.241 26 K C -0.077 176.517 176.600 -0.010 0.000 1.000 26 K CA -0.774 55.506 56.287 -0.012 0.000 0.911 26 K CB 0.744 33.236 32.500 -0.013 0.000 1.093 26 K HN 0.670 nan 8.250 nan 0.000 0.460 27 N N 0.588 119.282 118.700 -0.010 0.000 2.699 27 N HA -0.184 4.562 4.740 0.011 0.000 0.256 27 N C -1.177 174.329 175.510 -0.007 0.000 0.993 27 N CA -0.228 52.816 53.050 -0.009 0.000 0.759 27 N CB -0.435 38.047 38.487 -0.009 0.000 0.906 27 N HN 0.142 nan 8.380 nan 0.000 0.541 28 V N 1.818 121.728 119.914 -0.007 0.000 2.408 28 V HA 0.128 4.255 4.120 0.011 0.000 0.267 28 V C 0.853 176.944 176.094 -0.004 0.000 1.047 28 V CA -0.173 62.124 62.300 -0.006 0.000 0.937 28 V CB 1.486 33.305 31.823 -0.007 0.000 0.999 28 V HN 0.157 nan 8.190 nan 0.000 0.472 29 T N 5.785 120.337 114.554 -0.004 0.000 2.851 29 T HA 0.437 4.794 4.350 0.011 0.000 0.298 29 T C 0.027 174.726 174.700 -0.001 0.000 0.977 29 T CA -0.136 61.961 62.100 -0.005 0.000 1.126 29 T CB 0.966 69.829 68.868 -0.008 0.000 0.916 29 T HN 0.707 nan 8.240 nan 0.000 0.529 30 V N 0.733 120.647 119.914 0.000 0.000 3.074 30 V HA 0.679 4.805 4.120 0.011 0.000 0.314 30 V C 1.149 177.242 176.094 -0.001 0.000 1.117 30 V CA -0.590 61.719 62.300 0.014 0.000 1.014 30 V CB 1.399 33.239 31.823 0.029 0.000 1.057 30 V HN 0.833 nan 8.190 nan 0.000 0.438 31 T N -1.667 112.904 114.554 0.029 0.000 3.043 31 T HA 0.197 4.554 4.350 0.011 0.000 0.263 31 T C 0.410 174.880 174.700 -0.384 0.000 1.094 31 T CA 1.264 63.320 62.100 -0.074 0.000 1.127 31 T CB -0.534 68.428 68.868 0.157 0.000 0.905 31 T HN 0.918 nan 8.240 nan 0.000 0.490 32 H N 0.191 119.296 119.070 0.057 0.000 3.038 32 H HA 0.643 5.205 4.556 0.011 0.000 0.362 32 H C -0.878 174.466 175.328 0.027 0.000 1.167 32 H CA -0.509 55.563 56.048 0.040 0.000 1.197 32 H CB 2.109 31.892 29.762 0.035 0.000 1.840 32 H HN 0.366 nan 8.280 nan 0.000 0.540 33 S N 0.622 116.399 115.700 0.129 0.000 2.615 33 S HA 0.744 5.221 4.470 0.011 0.000 0.269 33 S C -1.041 173.598 174.600 0.066 0.000 1.161 33 S CA -0.634 57.614 58.200 0.080 0.000 0.817 33 S CB 1.302 64.532 63.200 0.049 0.000 1.131 33 S HN 0.848 nan 8.310 nan 0.000 0.467 34 V N -0.644 119.301 119.914 0.051 0.000 2.823 34 V HA 0.786 4.913 4.120 0.011 0.000 0.312 34 V C -0.731 175.388 176.094 0.042 0.000 1.072 34 V CA -0.881 61.445 62.300 0.044 0.000 0.937 34 V CB 1.604 33.451 31.823 0.039 0.000 1.013 34 V HN 0.966 nan 8.190 nan 0.000 0.430 35 N N 2.272 120.996 118.700 0.040 0.000 2.472 35 N HA 0.472 5.219 4.740 0.011 0.000 0.277 35 N C 0.261 175.807 175.510 0.060 0.000 1.081 35 N CA -0.435 52.642 53.050 0.045 0.000 0.973 35 N CB 1.224 39.734 38.487 0.038 0.000 1.105 35 N HN 0.849 nan 8.380 nan 0.000 0.470 36 L N 1.772 123.048 121.223 0.089 0.000 2.616 36 L HA 0.289 4.636 4.340 0.011 0.000 0.229 36 L C -0.073 176.909 176.870 0.186 0.000 1.110 36 L CA -0.102 54.822 54.840 0.139 0.000 0.884 36 L CB 0.136 42.324 42.059 0.215 0.000 1.115 36 L HN 0.414 nan 8.230 nan 0.000 0.481 37 L N 0.739 122.045 121.223 0.138 0.000 2.298 37 L HA 0.384 4.731 4.340 0.011 0.000 0.284 37 L C -0.092 176.835 176.870 0.096 0.000 1.013 37 L CA -0.339 54.585 54.840 0.141 0.000 0.824 37 L CB 1.259 43.375 42.059 0.095 0.000 1.221 37 L HN -0.124 nan 8.230 nan 0.000 0.418 38 E N 2.612 122.871 120.200 0.099 0.000 2.217 38 E HA 0.184 4.541 4.350 0.011 0.000 0.279 38 E C -0.293 176.365 176.600 0.095 0.000 1.068 38 E CA 0.256 56.705 56.400 0.081 0.000 0.882 38 E CB 0.632 30.377 29.700 0.074 0.000 1.039 38 E HN 0.642 nan 8.360 nan 0.000 0.418 39 D N 1.577 122.024 120.400 0.078 0.000 2.540 39 D HA 0.063 4.710 4.640 0.011 0.000 0.229 39 D C -0.576 175.773 176.300 0.082 0.000 1.250 39 D CA -0.281 53.770 54.000 0.085 0.000 0.817 39 D CB -0.214 40.621 40.800 0.060 0.000 1.060 39 D HN 0.175 nan 8.370 nan 0.000 0.508 40 S N -0.654 115.089 115.700 0.072 0.000 2.627 40 S HA 0.734 5.211 4.470 0.011 0.000 0.283 40 S C -0.689 173.954 174.600 0.072 0.000 1.127 40 S CA -0.828 57.387 58.200 0.026 0.000 0.863 40 S CB 1.972 65.148 63.200 -0.040 0.000 1.121 40 S HN 0.442 nan 8.310 nan 0.000 0.479 41 H N -0.296 118.794 119.070 0.034 0.000 2.906 41 H HA 0.623 5.186 4.556 0.012 0.000 0.337 41 H C -0.233 175.099 175.328 0.007 0.000 1.257 41 H CA -1.002 55.063 56.048 0.029 0.000 1.192 41 H CB 0.372 30.166 29.762 0.053 0.000 1.912 41 H HN 0.694 nan 8.280 nan 0.000 0.573 45 K N 0.471 120.888 120.400 0.028 0.000 2.328 45 K HA 0.724 5.051 4.320 0.011 0.000 0.246 45 K C -0.852 175.765 176.600 0.028 0.000 0.955 45 K CA -0.814 55.454 56.287 -0.030 0.000 0.817 45 K CB 2.581 34.972 32.500 -0.182 0.000 1.208 45 K HN -0.031 nan 8.250 nan 0.000 0.432 46 L N 2.092 123.354 121.223 0.065 0.000 2.264 46 L HA 0.387 4.734 4.340 0.011 0.000 0.289 46 L C -0.296 176.654 176.870 0.133 0.000 1.044 46 L CA -0.753 54.147 54.840 0.100 0.000 0.807 46 L CB 0.761 42.884 42.059 0.106 0.000 1.192 46 L HN 0.702 nan 8.230 nan 0.000 0.425 47 c N 0.625 119.317 118.600 0.153 0.000 3.018 47 c HA 0.639 5.216 4.570 0.011 0.000 0.393 47 c C 0.715 174.919 174.090 0.191 0.000 2.195 47 c CA -0.500 55.911 56.329 0.137 0.000 1.696 47 c CB 1.934 44.495 42.510 0.085 0.000 2.455 47 c HN 0.817 nan 8.230 nan 0.000 0.478 48 S N 0.011 115.792 115.700 0.136 0.000 2.713 48 S HA 0.563 5.040 4.470 0.011 0.000 0.283 48 S C -0.422 174.259 174.600 0.134 0.000 1.161 48 S CA -0.295 57.992 58.200 0.144 0.000 0.999 48 S CB 0.833 64.081 63.200 0.079 0.000 1.039 48 S HN 0.445 nan 8.310 nan 0.000 0.548 49 L N 1.585 122.888 121.223 0.133 0.000 3.062 49 L HA 0.411 4.758 4.340 0.011 0.000 0.255 49 L C 1.392 178.291 176.870 0.049 0.000 1.274 49 L CA 0.740 55.626 54.840 0.076 0.000 1.047 49 L CB -0.585 41.523 42.059 0.082 0.000 1.402 49 L HN 1.116 nan 8.230 nan 0.000 0.550 50 G N -1.047 107.780 108.800 0.046 0.000 2.397 50 G HA2 -0.239 3.728 3.960 0.011 0.000 0.211 50 G HA3 -0.239 3.728 3.960 0.011 0.000 0.211 50 G C 0.332 175.253 174.900 0.036 0.000 1.077 50 G CA 0.032 45.151 45.100 0.032 0.000 0.649 50 G HN 0.052 nan 8.290 nan 0.000 0.511 51 I N 1.592 122.191 120.570 0.048 0.000 2.797 51 I HA 0.889 5.066 4.170 0.011 0.000 0.307 51 I C 0.870 177.023 176.117 0.059 0.000 1.033 51 I CA -0.699 60.628 61.300 0.045 0.000 1.071 51 I CB 1.328 39.350 38.000 0.036 0.000 1.255 51 I HN 1.212 nan 8.210 nan 0.000 0.445 52 A N 4.092 126.933 122.820 0.035 0.000 2.279 52 A HA 0.881 5.208 4.320 0.011 0.000 0.303 52 A C -2.685 174.853 177.584 -0.077 0.000 1.108 52 A CA -1.470 50.562 52.037 -0.007 0.000 0.830 52 A CB 0.089 19.074 19.000 -0.025 0.000 1.106 52 A HN 0.629 nan 8.150 nan 0.000 0.493 53 P HA 0.378 nan 4.420 nan 0.000 0.281 53 P C -0.796 176.228 177.300 -0.459 0.000 1.249 53 P CA -0.526 62.206 63.100 -0.613 0.000 0.810 53 P CB 0.614 31.628 31.700 -1.144 0.000 1.008 54 L N 2.422 123.283 121.223 -0.603 0.000 2.313 54 L HA 0.232 4.579 4.340 0.011 0.000 0.282 54 L C -0.247 176.203 176.870 -0.700 0.000 1.092 54 L CA 0.401 54.762 54.840 -0.798 0.000 0.831 54 L CB -0.080 41.039 42.059 -1.567 0.000 1.159 54 L HN 0.271 nan 8.230 nan 0.000 0.442 55 Q N 5.227 124.697 119.800 -0.550 0.000 2.290 55 Q HA 0.337 4.684 4.340 0.011 0.000 0.259 55 Q C 0.329 176.052 176.000 -0.463 0.000 0.941 55 Q CA -0.347 55.196 55.803 -0.432 0.000 0.912 55 Q CB 2.052 30.613 28.738 -0.296 0.000 1.244 55 Q HN 0.777 nan 8.270 nan 0.000 0.441 56 L N 1.361 122.330 121.223 -0.423 0.000 2.408 56 L HA 0.181 4.528 4.340 0.011 0.000 0.215 56 L C 1.296 178.024 176.870 -0.237 0.000 1.081 56 L CA 0.571 55.177 54.840 -0.390 0.000 0.840 56 L CB -0.290 41.538 42.059 -0.386 0.000 1.002 56 L HN 1.040 nan 8.230 nan 0.000 0.468 57 G N 2.459 111.142 108.800 -0.194 0.000 2.601 57 G HA2 -0.466 3.501 3.960 0.011 0.000 0.306 57 G HA3 -0.466 3.501 3.960 0.011 0.000 0.306 57 G C 0.819 175.661 174.900 -0.098 0.000 1.172 57 G CA 0.820 45.841 45.100 -0.131 0.000 0.966 57 G HN 0.474 nan 8.290 nan 0.000 0.542 58 K N 0.385 120.739 120.400 -0.077 0.000 2.525 58 K HA 0.423 4.750 4.320 0.011 0.000 0.192 58 K C 0.993 177.563 176.600 -0.050 0.000 1.029 58 K CA 1.015 57.271 56.287 -0.052 0.000 1.029 58 K CB -0.154 32.326 32.500 -0.034 0.000 0.814 58 K HN 0.551 nan 8.250 nan 0.000 0.503 59 c N 1.484 120.044 118.600 -0.067 0.000 2.423 59 c HA 0.483 5.060 4.570 0.011 0.000 0.378 59 c C -0.352 173.704 174.090 -0.057 0.000 1.244 59 c CA -0.921 55.380 56.329 -0.047 0.000 1.978 59 c CB 1.004 43.497 42.510 -0.029 0.000 2.252 59 c HN 0.731 nan 8.230 nan 0.000 0.526 60 N N -1.119 117.571 118.700 -0.017 0.000 2.577 60 N HA 0.436 5.183 4.740 0.011 0.000 0.285 60 N C 0.219 175.767 175.510 0.063 0.000 1.309 60 N CA -0.841 52.203 53.050 -0.009 0.000 0.798 60 N CB 0.130 38.626 38.487 0.015 0.000 1.463 60 N HN 0.167 nan 8.380 nan 0.000 0.518 61 V N -0.218 119.739 119.914 0.071 0.000 2.317 61 V HA -0.307 3.820 4.120 0.011 0.000 0.251 61 V C 2.408 178.596 176.094 0.157 0.000 1.065 61 V CA 2.757 65.167 62.300 0.184 0.000 1.049 61 V CB -1.533 30.305 31.823 0.025 0.000 0.651 61 V HN 0.862 nan 8.190 nan 0.000 0.450 62 A N 0.542 123.424 122.820 0.103 0.000 1.865 62 A HA -0.119 4.207 4.320 0.011 0.000 0.217 62 A C 2.476 180.049 177.584 -0.017 0.000 1.191 62 A CA 2.136 54.143 52.037 -0.050 0.000 0.623 62 A CB -1.418 17.369 19.000 -0.354 0.000 0.826 62 A HN 0.547 nan 8.150 nan 0.000 0.444 63 G N -1.606 107.198 108.800 0.006 0.000 2.442 63 G HA2 -0.274 3.693 3.960 0.011 0.000 0.219 63 G HA3 -0.274 3.693 3.960 0.011 0.000 0.219 63 G C 1.359 176.312 174.900 0.088 0.000 1.141 63 G CA 1.242 46.363 45.100 0.035 0.000 0.763 63 G HN 0.733 nan 8.290 nan 0.000 0.554 64 W N 1.371 122.618 121.300 -0.088 0.000 2.353 64 W HA 0.013 4.678 4.660 0.010 0.000 0.319 64 W C 2.262 178.753 176.519 -0.046 0.000 1.207 64 W CA 1.296 58.580 57.345 -0.101 0.000 1.291 64 W CB -0.781 28.566 29.460 -0.188 0.000 1.159 64 W HN 0.116 nan 8.180 nan 0.000 0.478 65 L N 0.407 121.342 121.223 -0.480 0.000 2.012 65 L HA -0.271 4.076 4.340 0.011 0.000 0.210 65 L C 2.642 179.437 176.870 -0.125 0.000 1.073 65 L CA 1.709 56.196 54.840 -0.588 0.000 0.748 65 L CB -1.141 40.656 42.059 -0.437 0.000 0.891 65 L HN 0.106 nan 8.230 nan 0.000 0.431 66 L N -0.637 120.511 121.223 -0.125 0.000 2.156 66 L HA 0.002 4.349 4.340 0.011 0.000 0.208 66 L C 1.288 178.136 176.870 -0.038 0.000 1.095 66 L CA 0.781 55.507 54.840 -0.191 0.000 0.770 66 L CB -0.517 41.199 42.059 -0.571 0.000 0.914 66 L HN 0.549 nan 8.230 nan 0.000 0.439 67 G N 0.881 109.696 108.800 0.026 0.000 2.270 67 G HA2 -0.252 3.715 3.960 0.011 0.000 0.224 67 G HA3 -0.252 3.715 3.960 0.011 0.000 0.224 67 G C 0.043 175.011 174.900 0.114 0.000 1.079 67 G CA -0.119 45.017 45.100 0.059 0.000 0.807 67 G HN 0.349 nan 8.290 nan 0.000 0.492 68 N N 0.422 119.210 118.700 0.146 0.000 2.225 68 N HA 0.037 4.784 4.740 0.011 0.000 0.257 68 N C -0.543 174.917 175.510 -0.084 0.000 1.252 68 N CA -0.226 52.861 53.050 0.061 0.000 0.833 68 N CB 0.945 39.460 38.487 0.047 0.000 1.068 68 N HN 0.116 nan 8.380 nan 0.000 0.468 69 P HA -0.063 nan 4.420 nan 0.000 0.225 69 P C 0.522 177.461 177.300 -0.601 0.000 1.148 69 P CA 0.990 63.888 63.100 -0.338 0.000 0.779 69 P CB 0.309 31.853 31.700 -0.259 0.000 0.780 70 E N -1.572 118.423 120.200 -0.341 0.000 2.489 70 E HA -0.013 4.344 4.350 0.011 0.000 0.193 70 E C 0.497 176.995 176.600 -0.172 0.000 1.057 70 E CA 0.379 56.620 56.400 -0.266 0.000 0.866 70 E CB -0.815 28.828 29.700 -0.095 0.000 0.916 70 E HN 0.168 nan 8.360 nan 0.000 0.500 71 c N 0.735 119.246 118.600 -0.150 0.000 2.884 71 c HA 0.241 4.818 4.570 0.011 0.000 0.287 71 c C 1.256 175.310 174.090 -0.059 0.000 1.310 71 c CA -0.781 55.509 56.329 -0.065 0.000 1.725 71 c CB -0.538 41.976 42.510 0.006 0.000 2.060 71 c HN 0.295 nan 8.230 nan 0.000 0.618 72 D N 2.050 122.378 120.400 -0.120 0.000 2.104 72 D HA -0.070 4.577 4.640 0.011 0.000 0.194 72 D C 1.133 177.420 176.300 -0.020 0.000 0.994 72 D CA 1.143 55.100 54.000 -0.072 0.000 0.830 72 D CB -0.179 40.573 40.800 -0.080 0.000 0.959 72 D HN 0.445 nan 8.370 nan 0.000 0.452 73 L N 0.914 122.131 121.223 -0.010 0.000 2.650 73 L HA 0.128 4.475 4.340 0.011 0.000 0.239 73 L C 0.836 177.692 176.870 -0.024 0.000 1.412 73 L CA -0.139 54.703 54.840 0.002 0.000 1.219 73 L CB -0.091 41.982 42.059 0.023 0.000 1.534 73 L HN 0.027 nan 8.230 nan 0.000 0.430 74 L N -0.137 121.070 121.223 -0.025 0.000 3.202 74 L HA 0.331 4.678 4.340 0.011 0.000 0.166 74 L C 0.391 177.238 176.870 -0.039 0.000 1.204 74 L CA 0.064 54.871 54.840 -0.055 0.000 0.894 74 L CB 0.160 42.181 42.059 -0.062 0.000 1.719 74 L HN 0.022 nan 8.230 nan 0.000 0.562 75 L N 2.303 123.543 121.223 0.028 0.000 4.053 75 L HA -0.212 4.135 4.340 0.011 0.000 0.479 75 L C -0.146 176.752 176.870 0.047 0.000 0.886 75 L CA 1.000 55.897 54.840 0.094 0.000 0.766 75 L CB -1.041 41.082 42.059 0.106 0.000 1.153 75 L HN 0.738 nan 8.230 nan 0.000 0.861 76 T N -1.664 112.893 114.554 0.005 0.000 3.262 76 T HA 0.432 4.789 4.350 0.011 0.000 0.300 76 T C 0.517 175.236 174.700 0.031 0.000 0.959 76 T CA 0.124 62.213 62.100 -0.017 0.000 0.936 76 T CB 0.510 69.312 68.868 -0.109 0.000 1.169 76 T HN 0.582 nan 8.240 nan 0.000 0.532 77 A N 2.029 124.932 122.820 0.138 0.000 2.524 77 A HA 0.571 4.898 4.320 0.011 0.000 0.250 77 A C 1.127 178.959 177.584 0.412 0.000 1.078 77 A CA 0.059 52.305 52.037 0.348 0.000 0.761 77 A CB -0.000 19.404 19.000 0.674 0.000 1.012 77 A HN 0.429 nan 8.150 nan 0.000 0.500 78 N N 0.272 119.212 118.700 0.401 0.000 2.765 78 N HA 0.094 4.841 4.740 0.011 0.000 0.256 78 N C -0.203 175.434 175.510 0.212 0.000 0.985 78 N CA 1.051 54.271 53.050 0.285 0.000 0.980 78 N CB 0.808 39.396 38.487 0.167 0.000 1.701 78 N HN 0.921 nan 8.380 nan 0.000 0.683 79 S N -1.089 114.719 115.700 0.181 0.000 2.558 79 S HA 0.588 5.064 4.470 0.011 0.000 0.277 79 S C -2.267 172.381 174.600 0.081 0.000 1.143 79 S CA -0.522 57.633 58.200 -0.075 0.000 0.865 79 S CB -0.257 62.900 63.200 -0.072 0.000 1.102 79 S HN 0.393 nan 8.310 nan 0.000 0.454 80 W N 1.751 123.004 121.300 -0.078 0.000 3.137 80 W HA 0.684 5.350 4.660 0.011 0.000 0.324 80 W C 0.306 176.779 176.519 -0.077 0.000 1.253 80 W CA -0.282 56.987 57.345 -0.125 0.000 1.183 80 W CB 0.512 29.831 29.460 -0.234 0.000 1.424 80 W HN 0.635 nan 8.180 nan 0.000 0.566 81 S N -0.258 115.553 115.700 0.185 0.000 2.492 81 S HA 0.321 4.798 4.470 0.011 0.000 0.218 81 S C -0.202 174.616 174.600 0.364 0.000 1.016 81 S CA 0.756 59.077 58.200 0.201 0.000 0.916 81 S CB -0.438 62.906 63.200 0.240 0.000 0.791 81 S HN 0.916 nan 8.310 nan 0.000 0.513 82 Y N -1.588 118.815 120.300 0.173 0.000 2.702 82 Y HA 0.694 5.252 4.550 0.012 0.000 0.336 82 Y C -1.387 174.509 175.900 -0.008 0.000 1.203 82 Y CA -1.714 56.444 58.100 0.097 0.000 1.072 82 Y CB 0.561 39.018 38.460 -0.004 0.000 1.327 82 Y HN -0.092 nan 8.280 nan 0.000 0.456 83 I N 2.076 122.609 120.570 -0.063 0.000 2.428 83 I HA 0.609 4.785 4.170 0.011 0.000 0.296 83 I C -0.242 175.734 176.117 -0.236 0.000 0.985 83 I CA -0.811 60.281 61.300 -0.345 0.000 1.260 83 I CB 1.102 38.894 38.000 -0.347 0.000 1.389 83 I HN 0.576 nan 8.210 nan 0.000 0.484 84 I N 3.266 123.630 120.570 -0.343 0.000 2.406 84 I HA 0.479 4.656 4.170 0.011 0.000 0.290 84 I C 0.083 176.067 176.117 -0.221 0.000 0.999 84 I CA -0.862 60.310 61.300 -0.214 0.000 1.124 84 I CB 0.967 38.837 38.000 -0.215 0.000 1.289 84 I HN 0.820 nan 8.210 nan 0.000 0.441 85 E N 2.132 122.239 120.200 -0.155 0.000 2.212 85 E HA 0.613 4.969 4.350 0.011 0.000 0.268 85 E C -0.186 176.354 176.600 -0.100 0.000 0.902 85 E CA -0.525 55.791 56.400 -0.139 0.000 0.779 85 E CB 2.268 31.896 29.700 -0.121 0.000 1.172 85 E HN 0.870 nan 8.360 nan 0.000 0.409 86 T N -1.756 112.744 114.554 -0.089 0.000 2.923 86 T HA 0.175 4.532 4.350 0.011 0.000 0.281 86 T C 1.147 175.819 174.700 -0.046 0.000 0.995 86 T CA -0.396 61.666 62.100 -0.063 0.000 0.985 86 T CB 1.338 70.170 68.868 -0.060 0.000 1.114 86 T HN 0.376 nan 8.240 nan 0.000 0.548 87 S N 0.056 115.737 115.700 -0.031 0.000 2.555 87 S HA -0.019 4.458 4.470 0.011 0.000 0.230 87 S C 0.888 175.475 174.600 -0.020 0.000 0.978 87 S CA 0.096 58.283 58.200 -0.021 0.000 0.934 87 S CB -0.641 62.553 63.200 -0.011 0.000 0.766 87 S HN 0.673 nan 8.310 nan 0.000 0.533 88 N N 1.525 120.208 118.700 -0.027 0.000 2.320 88 N HA 0.242 4.989 4.740 0.011 0.000 0.237 88 N C -0.770 174.721 175.510 -0.032 0.000 1.129 88 N CA 0.006 53.041 53.050 -0.025 0.000 0.854 88 N CB 0.566 39.038 38.487 -0.025 0.000 1.083 88 N HN 0.231 nan 8.380 nan 0.000 0.504 89 S N 1.015 116.693 115.700 -0.035 0.000 3.334 89 S HA 0.085 4.562 4.470 0.011 0.000 0.188 89 S C 1.167 175.752 174.600 -0.025 0.000 1.404 89 S CA -0.511 57.664 58.200 -0.041 0.000 1.040 89 S CB 0.170 63.336 63.200 -0.056 0.000 1.352 89 S HN 0.335 nan 8.310 nan 0.000 0.501 90 E N 0.456 120.645 120.200 -0.018 0.000 2.290 90 E HA 0.070 4.427 4.350 0.011 0.000 0.197 90 E C -0.288 176.307 176.600 -0.009 0.000 0.948 90 E CA -0.022 56.372 56.400 -0.010 0.000 0.895 90 E CB -0.223 29.473 29.700 -0.006 0.000 0.865 90 E HN 0.324 nan 8.360 nan 0.000 0.486 91 N N 2.087 120.780 118.700 -0.010 0.000 2.400 91 N HA 0.075 4.822 4.740 0.011 0.000 0.278 91 N C 0.116 175.624 175.510 -0.003 0.000 1.247 91 N CA 0.658 53.703 53.050 -0.008 0.000 0.970 91 N CB 1.199 39.678 38.487 -0.014 0.000 1.312 91 N HN 0.346 nan 8.380 nan 0.000 0.488 92 G N 0.896 109.695 108.800 -0.002 0.000 2.581 92 G HA2 -0.002 3.965 3.960 0.011 0.000 0.194 92 G HA3 -0.002 3.965 3.960 0.011 0.000 0.194 92 G C -0.199 174.699 174.900 -0.003 0.000 1.814 92 G CA -0.005 45.088 45.100 -0.013 0.000 0.745 92 G HN 0.318 nan 8.290 nan 0.000 0.802 93 T N 1.584 116.104 114.554 -0.058 0.000 2.776 93 T HA 0.295 4.652 4.350 0.011 0.000 0.292 93 T C 1.482 176.236 174.700 0.089 0.000 0.921 93 T CA 0.194 62.273 62.100 -0.035 0.000 1.038 93 T CB -0.045 68.733 68.868 -0.149 0.000 0.910 93 T HN 0.556 nan 8.240 nan 0.000 0.536 94 c N 3.308 122.003 118.600 0.158 0.000 2.507 94 c HA 0.268 4.845 4.570 0.011 0.000 0.280 94 c C 1.159 175.319 174.090 0.118 0.000 1.345 94 c CA -0.679 55.690 56.329 0.067 0.000 1.736 94 c CB -1.237 41.245 42.510 -0.047 0.000 2.060 94 c HN 0.725 nan 8.230 nan 0.000 0.498 95 Y N 4.905 125.280 120.300 0.125 0.000 2.393 95 Y HA 0.406 4.962 4.550 0.011 0.000 0.338 95 Y C -1.962 174.077 175.900 0.233 0.000 1.029 95 Y CA -2.519 55.692 58.100 0.184 0.000 1.239 95 Y CB 0.591 39.190 38.460 0.231 0.000 1.170 95 Y HN 0.208 nan 8.280 nan 0.000 0.515 96 P HA 0.270 nan 4.420 nan 0.000 0.266 96 P C -0.156 177.289 177.300 0.241 0.000 1.195 96 P CA 0.484 63.645 63.100 0.102 0.000 0.768 96 P CB 1.155 32.835 31.700 -0.033 0.000 0.838 97 G N 1.152 110.083 108.800 0.218 0.000 2.324 97 G HA2 0.155 4.122 3.960 0.011 0.000 0.293 97 G HA3 0.155 4.122 3.960 0.011 0.000 0.293 97 G C -2.011 173.001 174.900 0.186 0.000 1.297 97 G CA -0.629 44.593 45.100 0.204 0.000 0.853 97 G HN 0.546 nan 8.290 nan 0.000 0.535 98 E N -0.441 119.833 120.200 0.124 0.000 2.151 98 E HA 0.555 4.912 4.350 0.011 0.000 0.275 98 E C -1.277 175.396 176.600 0.121 0.000 0.936 98 E CA -0.826 55.636 56.400 0.104 0.000 0.777 98 E CB 1.343 31.076 29.700 0.055 0.000 1.108 98 E HN 0.356 nan 8.360 nan 0.000 0.401 99 F N 5.847 125.784 119.950 -0.022 0.000 2.375 99 F HA 0.266 4.800 4.527 0.012 0.000 0.362 99 F C -0.241 175.556 175.800 -0.005 0.000 1.129 99 F CA -0.781 57.175 58.000 -0.073 0.000 1.154 99 F CB 0.420 39.192 39.000 -0.380 0.000 1.205 99 F HN 0.262 nan 8.300 nan 0.000 0.513 100 I N 4.699 125.385 120.570 0.193 0.000 2.588 100 I HA -0.018 4.159 4.170 0.011 0.000 0.283 100 I C 0.283 176.705 176.117 0.507 0.000 1.119 100 I CA -0.579 60.847 61.300 0.210 0.000 1.419 100 I CB 0.450 38.430 38.000 -0.033 0.000 1.394 100 I HN 0.704 nan 8.210 nan 0.000 0.562 101 D N 2.740 123.386 120.400 0.411 0.000 2.708 101 D HA -0.258 4.389 4.640 0.011 0.000 0.236 101 D C 0.511 177.160 176.300 0.581 0.000 1.146 101 D CA 0.895 55.179 54.000 0.473 0.000 0.662 101 D CB -0.839 40.238 40.800 0.462 0.000 1.059 101 D HN 0.777 nan 8.370 nan 0.000 0.428 102 Y N 0.856 121.292 120.300 0.225 0.000 2.133 102 Y HA -0.144 4.414 4.550 0.013 0.000 0.287 102 Y C 2.027 177.845 175.900 -0.137 0.000 1.134 102 Y CA 2.181 60.209 58.100 -0.120 0.000 1.133 102 Y CB 0.016 38.315 38.460 -0.269 0.000 0.987 102 Y HN -0.016 nan 8.280 nan 0.000 0.502 103 E N 0.256 120.381 120.200 -0.126 0.000 2.118 103 E HA -0.177 4.180 4.350 0.011 0.000 0.195 103 E C 2.082 178.606 176.600 -0.126 0.000 0.992 103 E CA 1.455 57.726 56.400 -0.215 0.000 0.804 103 E CB -0.207 29.447 29.700 -0.076 0.000 0.741 103 E HN 0.449 nan 8.360 nan 0.000 0.458 104 E N 0.126 120.342 120.200 0.028 0.000 2.051 104 E HA -0.151 4.206 4.350 0.011 0.000 0.192 104 E C 2.086 178.704 176.600 0.030 0.000 0.991 104 E CA 0.613 57.078 56.400 0.109 0.000 0.799 104 E CB -0.269 29.602 29.700 0.285 0.000 0.748 104 E HN 0.193 nan 8.360 nan 0.000 0.449 105 L N 1.464 122.632 121.223 -0.091 0.000 2.046 105 L HA -0.149 4.197 4.340 0.011 0.000 0.208 105 L C 2.288 178.943 176.870 -0.358 0.000 1.077 105 L CA 1.653 56.199 54.840 -0.490 0.000 0.747 105 L CB -0.319 41.171 42.059 -0.949 0.000 0.896 105 L HN -0.059 nan 8.230 nan 0.000 0.432 106 R N -0.441 119.827 120.500 -0.388 0.000 2.096 106 R HA -0.246 4.101 4.340 0.011 0.000 0.240 106 R C 2.248 178.443 176.300 -0.174 0.000 1.139 106 R CA 1.797 57.697 56.100 -0.333 0.000 0.952 106 R CB -0.443 29.565 30.300 -0.487 0.000 0.854 106 R HN 0.489 nan 8.270 nan 0.000 0.436 107 E N 0.919 121.038 120.200 -0.136 0.000 2.110 107 E HA -0.205 4.151 4.350 0.011 0.000 0.193 107 E C 1.699 178.285 176.600 -0.024 0.000 0.988 107 E CA 1.401 57.764 56.400 -0.061 0.000 0.804 107 E CB 0.144 29.823 29.700 -0.035 0.000 0.745 107 E HN 0.347 nan 8.360 nan 0.000 0.458 108 Q N -0.870 118.913 119.800 -0.028 0.000 2.435 108 Q HA 0.005 4.352 4.340 0.011 0.000 0.207 108 Q C 0.907 176.914 176.000 0.011 0.000 0.956 108 Q CA 0.213 56.021 55.803 0.008 0.000 0.917 108 Q CB 0.374 29.134 28.738 0.037 0.000 0.997 108 Q HN 0.225 nan 8.270 nan 0.000 0.497 109 L N -0.295 120.931 121.223 0.005 0.000 2.693 109 L HA 0.091 4.438 4.340 0.011 0.000 0.235 109 L C 1.791 178.791 176.870 0.218 0.000 1.127 109 L CA 0.604 55.500 54.840 0.093 0.000 0.914 109 L CB 0.331 42.424 42.059 0.057 0.000 1.193 109 L HN 0.070 nan 8.230 nan 0.000 0.502 110 S N -2.734 113.043 115.700 0.128 0.000 2.423 110 S HA 0.020 4.497 4.470 0.011 0.000 0.231 110 S C 1.084 175.838 174.600 0.257 0.000 1.014 110 S CA 0.577 58.879 58.200 0.171 0.000 0.965 110 S CB -0.158 63.083 63.200 0.069 0.000 0.785 110 S HN 0.285 nan 8.310 nan 0.000 0.495 111 S N 0.261 116.015 115.700 0.091 0.000 2.776 111 S HA 0.630 5.107 4.470 0.011 0.000 0.284 111 S C -1.189 173.221 174.600 -0.317 0.000 1.160 111 S CA -0.596 57.545 58.200 -0.098 0.000 1.051 111 S CB 1.379 64.563 63.200 -0.026 0.000 1.037 111 S HN 0.190 nan 8.310 nan 0.000 0.485 112 V N 4.537 123.963 119.914 -0.813 0.000 2.680 112 V HA 0.517 4.643 4.120 0.011 0.000 0.309 112 V C 0.939 176.658 176.094 -0.624 0.000 1.052 112 V CA -0.329 61.545 62.300 -0.710 0.000 0.908 112 V CB 2.143 33.428 31.823 -0.897 0.000 1.001 112 V HN 0.983 nan 8.190 nan 0.000 0.431 113 S N 1.320 116.837 115.700 -0.304 0.000 2.524 113 S HA 0.245 4.722 4.470 0.011 0.000 0.215 113 S C 0.511 175.044 174.600 -0.112 0.000 0.986 113 S CA 0.304 58.391 58.200 -0.188 0.000 0.911 113 S CB 0.395 63.532 63.200 -0.104 0.000 0.805 113 S HN 0.878 nan 8.310 nan 0.000 0.501 114 S N -0.104 115.546 115.700 -0.083 0.000 2.543 114 S HA 0.679 5.156 4.470 0.011 0.000 0.273 114 S C -2.039 172.647 174.600 0.142 0.000 1.152 114 S CA -0.687 57.529 58.200 0.026 0.000 0.910 114 S CB 1.277 64.497 63.200 0.032 0.000 1.105 114 S HN 0.462 nan 8.310 nan 0.000 0.465 115 F N 4.044 124.013 119.950 0.033 0.000 2.839 115 F HA 0.459 4.993 4.527 0.011 0.000 0.344 115 F C -1.220 174.723 175.800 0.238 0.000 1.242 115 F CA -0.244 57.844 58.000 0.145 0.000 1.091 115 F CB 1.193 40.301 39.000 0.180 0.000 1.374 115 F HN 0.747 nan 8.300 nan 0.000 0.553 116 E N 4.984 125.133 120.200 -0.086 0.000 2.246 116 E HA 0.332 4.689 4.350 0.011 0.000 0.266 116 E C -1.665 174.935 176.600 0.000 0.000 0.880 116 E CA -1.232 55.188 56.400 0.032 0.000 0.762 116 E CB 2.450 32.200 29.700 0.083 0.000 1.180 116 E HN 0.530 nan 8.360 nan 0.000 0.416 117 K N 3.787 124.218 120.400 0.051 0.000 2.249 117 K HA 0.357 4.684 4.320 0.011 0.000 0.280 117 K C -1.164 175.467 176.600 0.051 0.000 1.033 117 K CA -0.444 55.796 56.287 -0.078 0.000 0.946 117 K CB 0.455 32.898 32.500 -0.094 0.000 1.005 117 K HN 0.545 nan 8.250 nan 0.000 0.469 118 F N -0.005 119.851 119.950 -0.156 0.000 2.626 118 F HA 0.345 4.879 4.527 0.011 0.000 0.311 118 F C -0.902 174.827 175.800 -0.120 0.000 1.088 118 F CA -1.169 56.788 58.000 -0.071 0.000 0.949 118 F CB 1.288 40.229 39.000 -0.098 0.000 1.322 118 F HN 0.477 nan 8.300 nan 0.000 0.461 119 E N 2.385 122.521 120.200 -0.108 0.000 1.932 119 E HA 0.182 4.539 4.350 0.011 0.000 0.275 119 E C 0.698 177.082 176.600 -0.359 0.000 1.159 119 E CA -0.329 55.732 56.400 -0.564 0.000 0.905 119 E CB 0.926 30.387 29.700 -0.399 0.000 1.059 119 E HN 0.732 nan 8.360 nan 0.000 0.400 120 I N 5.059 125.218 120.570 -0.686 0.000 2.163 120 I HA -0.053 4.124 4.170 0.011 0.000 0.240 120 I C 0.276 176.017 176.117 -0.628 0.000 1.081 120 I CA 1.351 62.187 61.300 -0.774 0.000 1.353 120 I CB -0.221 37.078 38.000 -1.168 0.000 1.054 120 I HN 0.464 nan 8.210 nan 0.000 0.407 121 F N 1.758 121.605 119.950 -0.172 0.000 2.513 121 F HA 0.484 5.018 4.527 0.012 0.000 0.358 121 F C -2.480 173.264 175.800 -0.093 0.000 1.118 121 F CA -2.395 55.516 58.000 -0.148 0.000 1.037 121 F CB 1.201 40.139 39.000 -0.103 0.000 1.276 121 F HN 0.020 nan 8.300 nan 0.000 0.446 122 P HA -0.010 nan 4.420 nan 0.000 0.263 122 P C 0.704 177.939 177.300 -0.108 0.000 1.195 122 P CA 0.053 63.189 63.100 0.060 0.000 0.762 122 P CB 0.993 32.705 31.700 0.021 0.000 0.799 123 K N 4.473 124.721 120.400 -0.253 0.000 2.059 123 K HA -0.286 4.041 4.320 0.011 0.000 0.212 123 K C 1.730 178.213 176.600 -0.195 0.000 1.050 123 K CA 2.129 58.129 56.287 -0.479 0.000 0.927 123 K CB -0.590 31.332 32.500 -0.963 0.000 0.714 123 K HN 0.431 nan 8.250 nan 0.000 0.447 124 A N 0.733 123.493 122.820 -0.100 0.000 1.834 124 A HA -0.221 4.106 4.320 0.011 0.000 0.216 124 A C 2.240 179.767 177.584 -0.095 0.000 1.203 124 A CA 2.789 54.790 52.037 -0.061 0.000 0.621 124 A CB -1.179 17.816 19.000 -0.008 0.000 0.841 124 A HN 0.613 nan 8.150 nan 0.000 0.446 125 S N -0.538 115.091 115.700 -0.119 0.000 2.470 125 S HA -0.051 4.426 4.470 0.011 0.000 0.225 125 S C 1.851 176.298 174.600 -0.255 0.000 1.006 125 S CA 1.269 59.385 58.200 -0.141 0.000 0.934 125 S CB -0.501 62.639 63.200 -0.099 0.000 0.778 125 S HN 0.715 nan 8.310 nan 0.000 0.517 126 S N 0.027 115.447 115.700 -0.467 0.000 2.446 126 S HA 0.120 4.597 4.470 0.011 0.000 0.225 126 S C 0.162 174.193 174.600 -0.948 0.000 1.016 126 S CA -0.313 57.373 58.200 -0.857 0.000 0.943 126 S CB -0.707 61.731 63.200 -1.270 0.000 0.786 126 S HN 0.806 nan 8.310 nan 0.000 0.508 127 W N 3.093 124.307 121.300 -0.143 0.000 1.993 127 W HA 0.509 5.176 4.660 0.011 0.000 0.288 127 W C -2.998 173.491 176.519 -0.049 0.000 0.844 127 W CA -2.434 54.833 57.345 -0.130 0.000 2.039 127 W CB -0.064 29.273 29.460 -0.205 0.000 2.270 127 W HN 0.064 nan 8.180 nan 0.000 0.389 128 P HA 0.117 nan 4.420 nan 0.000 0.274 128 P C 0.524 177.877 177.300 0.089 0.000 1.246 128 P CA 0.164 63.298 63.100 0.056 0.000 0.795 128 P CB 0.645 32.344 31.700 -0.000 0.000 1.006 129 N N -2.295 116.374 118.700 -0.053 0.000 2.936 129 N HA -0.153 4.594 4.740 0.011 0.000 0.236 129 N C -0.035 175.111 175.510 -0.606 0.000 0.930 129 N CA 1.256 54.148 53.050 -0.263 0.000 0.966 129 N CB -1.281 37.048 38.487 -0.263 0.000 1.090 129 N HN 0.675 nan 8.380 nan 0.000 0.592 130 H N -0.765 118.230 119.070 -0.126 0.000 2.959 130 H HA 0.465 5.028 4.556 0.012 0.000 0.296 130 H C 0.227 175.471 175.328 -0.141 0.000 1.421 130 H CA -0.525 55.400 56.048 -0.204 0.000 1.206 130 H CB 1.526 31.101 29.762 -0.312 0.000 1.891 130 H HN -0.065 nan 8.280 nan 0.000 0.573 131 E N 0.087 120.275 120.200 -0.020 0.000 3.029 131 E HA 0.347 4.703 4.350 0.011 0.000 0.249 131 E C -0.565 175.977 176.600 -0.096 0.000 1.089 131 E CA -0.448 55.906 56.400 -0.078 0.000 1.089 131 E CB 1.009 30.638 29.700 -0.119 0.000 1.428 131 E HN 0.597 nan 8.360 nan 0.000 0.555 132 T N -0.095 114.381 114.554 -0.131 0.000 4.724 132 T HA 0.171 4.528 4.350 0.011 0.000 0.152 132 T C -1.393 173.226 174.700 -0.134 0.000 0.594 132 T CA -0.176 61.843 62.100 -0.135 0.000 0.858 132 T CB -0.901 67.904 68.868 -0.105 0.000 1.007 132 T HN 0.425 nan 8.240 nan 0.000 0.434 133 K N 0.284 120.571 120.400 -0.189 0.000 2.644 133 K HA 0.362 4.689 4.320 0.011 0.000 0.198 133 K C 0.955 177.387 176.600 -0.281 0.000 1.113 133 K CA -0.433 55.743 56.287 -0.186 0.000 1.073 133 K CB 1.188 33.578 32.500 -0.184 0.000 0.811 133 K HN 0.320 nan 8.250 nan 0.000 0.508 134 G N 2.191 110.794 108.800 -0.329 0.000 2.821 134 G HA2 0.318 4.285 3.960 0.011 0.000 0.289 134 G HA3 0.318 4.285 3.960 0.011 0.000 0.289 134 G C 0.222 174.977 174.900 -0.241 0.000 0.771 134 G CA -0.153 44.650 45.100 -0.496 0.000 1.908 134 G HN 0.110 nan 8.290 nan 0.000 0.539 135 V N -0.429 119.399 119.914 -0.144 0.000 3.155 135 V HA 1.000 5.127 4.120 0.011 0.000 0.313 135 V C -0.339 175.861 176.094 0.178 0.000 1.162 135 V CA -0.809 61.562 62.300 0.119 0.000 1.048 135 V CB 1.954 33.840 31.823 0.106 0.000 1.092 135 V HN 0.484 nan 8.190 nan 0.000 0.447 136 T N -0.454 114.276 114.554 0.293 0.000 2.942 136 T HA 0.651 5.008 4.350 0.011 0.000 0.327 136 T C 0.596 175.428 174.700 0.220 0.000 1.360 136 T CA 0.312 62.601 62.100 0.316 0.000 1.055 136 T CB 1.655 70.878 68.868 0.591 0.000 1.261 136 T HN 1.737 nan 8.240 nan 0.000 0.485 137 A N 2.359 125.277 122.820 0.162 0.000 2.121 137 A HA 0.369 4.696 4.320 0.011 0.000 0.218 137 A C 2.379 180.023 177.584 0.099 0.000 1.154 137 A CA 1.816 53.919 52.037 0.110 0.000 0.679 137 A CB -0.888 18.159 19.000 0.079 0.000 0.795 137 A HN 1.199 nan 8.150 nan 0.000 0.458 138 A N -1.443 121.451 122.820 0.124 0.000 1.930 138 A HA -0.052 4.275 4.320 0.011 0.000 0.217 138 A C 1.253 178.871 177.584 0.056 0.000 1.175 138 A CA 1.325 53.407 52.037 0.075 0.000 0.627 138 A CB -0.623 18.409 19.000 0.053 0.000 0.815 138 A HN 0.530 nan 8.150 nan 0.000 0.443 139 c N 1.886 120.532 118.600 0.076 0.000 2.503 139 c HA 0.547 5.124 4.570 0.011 0.000 0.356 139 c C 0.531 174.644 174.090 0.038 0.000 1.168 139 c CA -0.714 55.596 56.329 -0.032 0.000 1.655 139 c CB -1.576 40.800 42.510 -0.223 0.000 1.660 139 c HN 0.495 nan 8.230 nan 0.000 0.484 140 S N 0.888 116.628 115.700 0.067 0.000 2.549 140 S HA 0.716 5.193 4.470 0.011 0.000 0.297 140 S C -1.142 173.580 174.600 0.203 0.000 1.115 140 S CA -0.543 57.730 58.200 0.121 0.000 1.059 140 S CB 1.748 65.010 63.200 0.103 0.000 1.046 140 S HN 0.486 nan 8.310 nan 0.000 0.506 141 Y N 1.202 121.523 120.300 0.034 0.000 2.376 141 Y HA 0.438 4.995 4.550 0.012 0.000 0.340 141 Y C 0.403 176.319 175.900 0.027 0.000 0.965 141 Y CA -1.450 56.667 58.100 0.029 0.000 1.078 141 Y CB 1.304 39.784 38.460 0.034 0.000 1.193 141 Y HN 1.002 nan 8.280 nan 0.000 0.452 142 S N 3.442 119.045 115.700 -0.162 0.000 3.559 142 S HA -0.185 4.291 4.470 0.011 0.000 0.369 142 S C 1.193 175.757 174.600 -0.060 0.000 0.987 142 S CA 1.541 59.615 58.200 -0.210 0.000 1.187 142 S CB -1.591 61.396 63.200 -0.355 0.000 0.914 142 S HN 1.817 nan 8.310 nan 0.000 0.480 143 G N -0.469 108.335 108.800 0.006 0.000 2.363 143 G HA2 -0.118 3.849 3.960 0.011 0.000 0.238 143 G HA3 -0.118 3.849 3.960 0.011 0.000 0.238 143 G C 0.280 175.202 174.900 0.037 0.000 1.062 143 G CA 0.413 45.525 45.100 0.019 0.000 0.629 143 G HN 1.942 nan 8.290 nan 0.000 0.514 144 A N 0.488 123.334 122.820 0.043 0.000 2.322 144 A HA 0.738 5.065 4.320 0.011 0.000 0.269 144 A C 0.753 178.389 177.584 0.088 0.000 1.094 144 A CA 0.881 52.952 52.037 0.057 0.000 0.807 144 A CB 0.604 19.635 19.000 0.051 0.000 1.047 144 A HN 1.153 nan 8.150 nan 0.000 0.487 145 S N 0.844 116.594 115.700 0.083 0.000 2.531 145 S HA 0.442 4.919 4.470 0.011 0.000 0.279 145 S C 0.507 175.188 174.600 0.134 0.000 1.305 145 S CA -0.044 58.220 58.200 0.107 0.000 1.058 145 S CB 0.955 64.210 63.200 0.092 0.000 0.899 145 S HN 0.849 nan 8.310 nan 0.000 0.493 146 S N 1.028 116.828 115.700 0.168 0.000 3.605 146 S HA 0.896 5.373 4.470 0.011 0.000 0.301 146 S C -1.708 173.078 174.600 0.309 0.000 1.083 146 S CA -0.533 57.791 58.200 0.208 0.000 1.109 146 S CB 0.695 64.008 63.200 0.188 0.000 1.364 146 S HN 0.581 nan 8.310 nan 0.000 0.758 147 F N -0.206 119.780 119.950 0.061 0.000 2.842 147 F HA 0.479 5.013 4.527 0.012 0.000 0.319 147 F C -1.840 173.967 175.800 0.012 0.000 1.159 147 F CA -1.015 56.990 58.000 0.009 0.000 0.902 147 F CB 0.323 39.422 39.000 0.165 0.000 1.311 147 F HN 0.624 nan 8.300 nan 0.000 0.453 148 Y N 3.744 123.707 120.300 -0.562 0.000 2.904 148 Y HA 0.093 4.651 4.550 0.012 0.000 0.336 148 Y C 1.568 177.532 175.900 0.107 0.000 1.263 148 Y CA 0.118 58.053 58.100 -0.276 0.000 1.547 148 Y CB 0.221 38.411 38.460 -0.450 0.000 1.272 148 Y HN 0.314 nan 8.280 nan 0.000 0.596 149 R N 1.403 122.025 120.500 0.204 0.000 2.193 149 R HA -0.050 4.297 4.340 0.011 0.000 0.213 149 R C 0.467 176.842 176.300 0.124 0.000 1.055 149 R CA 0.681 56.859 56.100 0.130 0.000 0.995 149 R CB -0.220 30.036 30.300 -0.073 0.000 0.893 149 R HN 0.635 nan 8.270 nan 0.000 0.459 150 N N -0.083 118.720 118.700 0.172 0.000 2.280 150 N HA 0.075 4.822 4.740 0.011 0.000 0.192 150 N C -0.393 175.333 175.510 0.360 0.000 1.109 150 N CA 0.143 53.306 53.050 0.189 0.000 0.855 150 N CB 0.509 39.012 38.487 0.026 0.000 0.974 150 N HN -0.001 nan 8.380 nan 0.000 0.482 151 L N 0.416 121.932 121.223 0.489 0.000 2.354 151 L HA 0.498 4.845 4.340 0.011 0.000 0.264 151 L C -0.604 176.672 176.870 0.676 0.000 1.008 151 L CA -0.638 54.509 54.840 0.513 0.000 0.819 151 L CB 2.372 44.676 42.059 0.407 0.000 1.339 151 L HN -0.114 nan 8.230 nan 0.000 0.420 152 L N 1.895 123.358 121.223 0.400 0.000 2.325 152 L HA 0.327 4.674 4.340 0.011 0.000 0.281 152 L C -1.329 175.550 176.870 0.015 0.000 1.004 152 L CA -0.541 54.392 54.840 0.154 0.000 0.823 152 L CB 1.498 43.519 42.059 -0.062 0.000 1.236 152 L HN 0.680 nan 8.230 nan 0.000 0.415 153 W N 7.213 128.263 121.300 -0.418 0.000 2.430 153 W HA 0.236 4.904 4.660 0.013 0.000 0.380 153 W C -0.419 175.892 176.519 -0.347 0.000 1.045 153 W CA -0.781 56.249 57.345 -0.525 0.000 1.547 153 W CB 0.275 29.169 29.460 -0.942 0.000 1.554 153 W HN 0.088 nan 8.180 nan 0.000 0.378 154 I N 5.517 126.129 120.570 0.071 0.000 2.452 154 I HA 0.211 4.388 4.170 0.011 0.000 0.287 154 I C 0.884 177.104 176.117 0.172 0.000 1.079 154 I CA -0.037 61.214 61.300 -0.082 0.000 1.387 154 I CB -0.052 37.707 38.000 -0.402 0.000 1.404 154 I HN 0.405 nan 8.210 nan 0.000 0.522 155 T N 2.456 117.027 114.554 0.028 0.000 2.888 155 T HA 0.555 4.912 4.350 0.011 0.000 0.288 155 T C -0.316 174.448 174.700 0.106 0.000 1.063 155 T CA -1.243 60.902 62.100 0.074 0.000 1.010 155 T CB 1.368 70.067 68.868 -0.281 0.000 1.214 155 T HN 0.760 nan 8.240 nan 0.000 0.533 156 K N 0.486 120.984 120.400 0.163 0.000 2.326 156 K HA 0.236 4.563 4.320 0.011 0.000 0.275 156 K C -0.251 176.317 176.600 -0.053 0.000 1.018 156 K CA -0.696 55.659 56.287 0.113 0.000 0.962 156 K CB 0.698 33.299 32.500 0.170 0.000 0.953 156 K HN 0.672 nan 8.250 nan 0.000 0.475 157 K N 2.757 123.086 120.400 -0.119 0.000 2.183 157 K HA 0.107 4.434 4.320 0.011 0.000 0.272 157 K C -0.275 176.270 176.600 -0.091 0.000 1.113 157 K CA 0.035 56.250 56.287 -0.120 0.000 0.949 157 K CB -0.313 32.091 32.500 -0.160 0.000 1.365 157 K HN 0.896 nan 8.250 nan 0.000 0.420 158 G N 3.660 112.415 108.800 -0.075 0.000 2.222 158 G HA2 -0.286 3.681 3.960 0.011 0.000 0.234 158 G HA3 -0.286 3.681 3.960 0.011 0.000 0.234 158 G C 0.407 175.279 174.900 -0.046 0.000 0.698 158 G CA 0.853 45.918 45.100 -0.060 0.000 1.094 158 G HN 0.859 nan 8.290 nan 0.000 0.316 159 T N -1.645 112.889 114.554 -0.033 0.000 6.412 159 T HA -0.212 4.145 4.350 0.011 0.000 0.279 159 T C 0.565 175.265 174.700 -0.000 0.000 2.177 159 T CA 2.479 64.569 62.100 -0.016 0.000 3.599 159 T CB -1.438 67.419 68.868 -0.019 0.000 1.259 159 T HN 2.261 nan 8.240 nan 0.000 1.146 160 S N -0.231 115.467 115.700 -0.003 0.000 2.649 160 S HA 0.598 5.075 4.470 0.011 0.000 0.274 160 S C -1.565 173.045 174.600 0.016 0.000 1.176 160 S CA -0.579 57.625 58.200 0.007 0.000 0.988 160 S CB 1.185 64.364 63.200 -0.036 0.000 1.071 160 S HN 0.375 nan 8.310 nan 0.000 0.478 161 Y N 6.179 126.461 120.300 -0.029 0.000 2.712 161 Y HA 0.466 5.023 4.550 0.011 0.000 0.328 161 Y C -2.496 173.421 175.900 0.029 0.000 0.995 161 Y CA -1.996 56.111 58.100 0.011 0.000 1.283 161 Y CB 1.011 39.537 38.460 0.110 0.000 1.092 161 Y HN 0.458 nan 8.280 nan 0.000 0.519 162 P HA 0.011 nan 4.420 nan 0.000 0.275 162 P C -0.812 176.621 177.300 0.223 0.000 1.228 162 P CA -0.474 62.665 63.100 0.064 0.000 0.786 162 P CB 0.695 32.345 31.700 -0.083 0.000 0.927 163 K N 3.459 123.967 120.400 0.179 0.000 2.402 163 K HA -0.003 4.323 4.320 0.011 0.000 0.279 163 K C -0.338 176.351 176.600 0.148 0.000 1.082 163 K CA 0.108 56.489 56.287 0.156 0.000 1.080 163 K CB -0.618 31.968 32.500 0.143 0.000 0.899 163 K HN 0.370 nan 8.250 nan 0.000 0.469 164 L N 1.324 122.610 121.223 0.104 0.000 2.379 164 L HA 0.543 4.890 4.340 0.011 0.000 0.269 164 L C -0.177 176.736 176.870 0.072 0.000 1.084 164 L CA -0.088 54.787 54.840 0.060 0.000 0.802 164 L CB 1.831 43.755 42.059 -0.226 0.000 1.175 164 L HN 0.395 nan 8.230 nan 0.000 0.448 165 S N 1.259 117.026 115.700 0.112 0.000 2.680 165 S HA 0.640 5.117 4.470 0.011 0.000 0.262 165 S C -0.975 173.674 174.600 0.081 0.000 1.138 165 S CA -0.646 57.617 58.200 0.104 0.000 1.072 165 S CB 0.350 63.602 63.200 0.086 0.000 1.097 165 S HN 0.796 nan 8.310 nan 0.000 0.468 166 K N 1.694 122.144 120.400 0.084 0.000 2.375 166 K HA 0.834 5.160 4.320 0.011 0.000 0.249 166 K C -1.034 175.644 176.600 0.130 0.000 0.942 166 K CA -0.413 55.845 56.287 -0.049 0.000 0.806 166 K CB 2.049 34.251 32.500 -0.497 0.000 1.227 166 K HN 0.470 nan 8.250 nan 0.000 0.430 167 S N 1.080 116.907 115.700 0.211 0.000 2.599 167 S HA 0.561 5.037 4.470 0.011 0.000 0.287 167 S C -1.914 172.985 174.600 0.499 0.000 1.105 167 S CA -0.625 57.782 58.200 0.346 0.000 0.899 167 S CB 1.048 64.359 63.200 0.185 0.000 1.100 167 S HN 0.492 nan 8.310 nan 0.000 0.482 168 Y N 0.927 121.406 120.300 0.298 0.000 2.433 168 Y HA 0.502 5.059 4.550 0.011 0.000 0.337 168 Y C -0.948 175.021 175.900 0.114 0.000 1.026 168 Y CA -0.340 57.870 58.100 0.183 0.000 1.037 168 Y CB 1.461 39.967 38.460 0.075 0.000 1.245 168 Y HN 0.565 nan 8.280 nan 0.000 0.443 169 T N 5.822 119.981 114.554 -0.658 0.000 2.771 169 T HA 0.177 4.534 4.350 0.011 0.000 0.281 169 T C -0.648 173.529 174.700 -0.872 0.000 0.982 169 T CA -0.720 61.059 62.100 -0.536 0.000 0.978 169 T CB 0.410 69.115 68.868 -0.272 0.000 0.930 169 T HN 0.579 nan 8.240 nan 0.000 0.447 170 N N 3.190 121.621 118.700 -0.449 0.000 2.420 170 N HA 0.100 4.847 4.740 0.011 0.000 0.262 170 N C -0.057 175.356 175.510 -0.162 0.000 1.144 170 N CA -0.087 52.829 53.050 -0.223 0.000 0.952 170 N CB 0.258 38.771 38.487 0.042 0.000 1.081 170 N HN 0.429 nan 8.380 nan 0.000 0.480 171 N N 2.670 121.273 118.700 -0.161 0.000 2.240 171 N HA 0.095 4.842 4.740 0.011 0.000 0.240 171 N C 0.329 175.779 175.510 -0.100 0.000 1.277 171 N CA -0.242 52.737 53.050 -0.119 0.000 0.873 171 N CB 0.593 39.001 38.487 -0.133 0.000 1.222 171 N HN 0.460 nan 8.380 nan 0.000 0.507 172 K N 0.302 120.643 120.400 -0.097 0.000 2.366 172 K HA 0.099 4.426 4.320 0.011 0.000 0.198 172 K C 1.033 177.601 176.600 -0.053 0.000 1.044 172 K CA 0.564 56.786 56.287 -0.109 0.000 0.973 172 K CB -0.099 32.315 32.500 -0.144 0.000 0.767 172 K HN 0.300 nan 8.250 nan 0.000 0.475 173 G N 2.144 110.926 108.800 -0.029 0.000 2.179 173 G HA2 -0.310 3.657 3.960 0.011 0.000 0.257 173 G HA3 -0.310 3.657 3.960 0.011 0.000 0.257 173 G C -0.170 174.735 174.900 0.008 0.000 1.010 173 G CA 0.966 46.060 45.100 -0.010 0.000 0.736 173 G HN 0.384 nan 8.290 nan 0.000 0.513 174 K N -0.774 119.640 120.400 0.022 0.000 2.430 174 K HA 0.532 4.859 4.320 0.011 0.000 0.268 174 K C -0.325 176.323 176.600 0.080 0.000 1.043 174 K CA -1.142 55.174 56.287 0.048 0.000 0.899 174 K CB 1.505 34.035 32.500 0.049 0.000 1.472 174 K HN 0.159 nan 8.250 nan 0.000 0.451 175 E N 0.984 121.246 120.200 0.103 0.000 2.373 175 E HA 0.176 4.533 4.350 0.011 0.000 0.267 175 E C -0.794 175.915 176.600 0.182 0.000 1.032 175 E CA -0.282 56.204 56.400 0.143 0.000 0.889 175 E CB 1.202 30.993 29.700 0.151 0.000 0.984 175 E HN 0.089 nan 8.360 nan 0.000 0.425 176 V N 3.899 123.949 119.914 0.228 0.000 2.409 176 V HA 0.138 4.265 4.120 0.011 0.000 0.291 176 V C -0.508 175.756 176.094 0.283 0.000 1.020 176 V CA -0.782 61.690 62.300 0.286 0.000 0.848 176 V CB 1.432 33.481 31.823 0.377 0.000 0.990 176 V HN 0.444 nan 8.190 nan 0.000 0.430 177 L N 7.689 129.083 121.223 0.286 0.000 2.260 177 L HA 0.567 4.914 4.340 0.011 0.000 0.289 177 L C -0.393 176.655 176.870 0.297 0.000 1.057 177 L CA 0.407 55.440 54.840 0.322 0.000 0.811 177 L CB 1.172 43.415 42.059 0.307 0.000 1.184 177 L HN 0.434 nan 8.230 nan 0.000 0.429 178 V N 6.737 126.853 119.914 0.336 0.000 2.384 178 V HA 0.460 4.587 4.120 0.011 0.000 0.287 178 V C -0.052 176.327 176.094 0.474 0.000 1.020 178 V CA -0.529 61.963 62.300 0.320 0.000 0.850 178 V CB 1.357 33.389 31.823 0.348 0.000 0.987 178 V HN 0.594 nan 8.190 nan 0.000 0.436 179 L N 5.129 126.570 121.223 0.363 0.000 2.334 179 L HA 0.830 5.177 4.340 0.011 0.000 0.272 179 L C -0.355 176.765 176.870 0.417 0.000 1.020 179 L CA -0.006 55.014 54.840 0.299 0.000 0.812 179 L CB 1.589 43.728 42.059 0.134 0.000 1.264 179 L HN 0.875 nan 8.230 nan 0.000 0.439 180 W N 0.396 121.773 121.300 0.128 0.000 2.961 180 W HA 0.884 5.550 4.660 0.011 0.000 0.368 180 W C -0.747 175.771 176.519 -0.002 0.000 1.213 180 W CA -1.087 56.302 57.345 0.074 0.000 1.173 180 W CB 1.005 30.572 29.460 0.179 0.000 1.487 180 W HN 0.649 nan 8.180 nan 0.000 0.585 181 G N 0.019 108.882 108.800 0.106 0.000 2.605 181 G HA2 0.691 4.658 3.960 0.011 0.000 0.296 181 G HA3 0.691 4.658 3.960 0.011 0.000 0.296 181 G C -2.351 172.474 174.900 -0.124 0.000 1.304 181 G CA -1.142 43.833 45.100 -0.208 0.000 0.941 181 G HN 0.768 nan 8.290 nan 0.000 0.475 182 V N 1.102 120.833 119.914 -0.304 0.000 2.525 182 V HA 0.344 4.471 4.120 0.011 0.000 0.299 182 V C -0.560 175.206 176.094 -0.548 0.000 1.034 182 V CA -0.877 61.206 62.300 -0.361 0.000 0.863 182 V CB 1.463 33.080 31.823 -0.344 0.000 0.999 182 V HN 0.873 nan 8.190 nan 0.000 0.423 183 H N 5.140 123.865 119.070 -0.576 0.000 2.580 183 H HA 0.400 4.963 4.556 0.011 0.000 0.322 183 H C -1.056 174.000 175.328 -0.453 0.000 1.082 183 H CA -0.505 55.257 56.048 -0.476 0.000 1.383 183 H CB 0.897 30.509 29.762 -0.249 0.000 1.450 183 H HN 0.673 nan 8.280 nan 0.000 0.505 184 H N 6.271 125.026 119.070 -0.525 0.000 2.725 184 H HA 0.227 4.790 4.556 0.011 0.000 0.283 184 H C -2.391 172.671 175.328 -0.443 0.000 1.110 184 H CA -2.046 53.798 56.048 -0.341 0.000 1.289 184 H CB 1.120 30.798 29.762 -0.141 0.000 1.400 184 H HN 0.522 nan 8.280 nan 0.000 0.493 185 P HA 0.021 nan 4.420 nan 0.000 0.270 185 P C -1.815 175.529 177.300 0.074 0.000 1.223 185 P CA -1.190 61.927 63.100 0.029 0.000 0.785 185 P CB 0.764 32.585 31.700 0.202 0.000 0.923 186 P HA -0.026 nan 4.420 nan 0.000 0.224 186 P C 0.026 177.369 177.300 0.071 0.000 1.157 186 P CA 1.030 64.180 63.100 0.084 0.000 0.799 186 P CB 0.208 31.964 31.700 0.093 0.000 0.809 187 S N -2.296 113.453 115.700 0.082 0.000 2.667 187 S HA 0.355 4.832 4.470 0.011 0.000 0.292 187 S C 0.873 175.516 174.600 0.072 0.000 1.126 187 S CA -0.702 57.538 58.200 0.067 0.000 0.881 187 S CB 1.315 64.551 63.200 0.059 0.000 1.132 187 S HN -0.193 nan 8.310 nan 0.000 0.492 188 V N 1.142 121.091 119.914 0.058 0.000 2.719 188 V HA -0.051 4.076 4.120 0.011 0.000 0.252 188 V C 2.672 178.800 176.094 0.057 0.000 1.065 188 V CA 1.595 63.930 62.300 0.058 0.000 1.086 188 V CB -1.429 30.421 31.823 0.045 0.000 0.700 188 V HN 0.992 nan 8.190 nan 0.000 0.467 189 S N 0.082 115.811 115.700 0.049 0.000 2.414 189 S HA -0.130 4.347 4.470 0.011 0.000 0.227 189 S C 1.892 176.517 174.600 0.041 0.000 1.022 189 S CA 1.150 59.373 58.200 0.039 0.000 0.958 189 S CB -0.262 62.955 63.200 0.029 0.000 0.797 189 S HN 0.656 nan 8.310 nan 0.000 0.493 190 E N 0.768 121.004 120.200 0.060 0.000 2.208 190 E HA -0.178 4.179 4.350 0.011 0.000 0.193 190 E C 2.156 178.809 176.600 0.088 0.000 0.988 190 E CA 0.879 57.320 56.400 0.069 0.000 0.828 190 E CB -0.125 29.642 29.700 0.111 0.000 0.763 190 E HN 0.591 nan 8.360 nan 0.000 0.478 191 Q N 0.538 120.414 119.800 0.127 0.000 2.170 191 Q HA -0.207 4.140 4.340 0.011 0.000 0.203 191 Q C 1.947 178.022 176.000 0.125 0.000 0.976 191 Q CA 1.638 57.554 55.803 0.188 0.000 0.858 191 Q CB 0.049 28.881 28.738 0.156 0.000 0.907 191 Q HN 0.274 nan 8.270 nan 0.000 0.433 192 Q N -0.319 119.518 119.800 0.062 0.000 1.994 192 Q HA -0.080 4.267 4.340 0.011 0.000 0.198 192 Q C 2.215 178.205 176.000 -0.015 0.000 0.976 192 Q CA 1.800 57.622 55.803 0.031 0.000 0.828 192 Q CB -0.486 28.266 28.738 0.024 0.000 0.894 192 Q HN 0.587 nan 8.270 nan 0.000 0.432 193 S N 0.440 116.115 115.700 -0.041 0.000 2.474 193 S HA -0.029 4.448 4.470 0.011 0.000 0.235 193 S C 2.003 176.495 174.600 -0.180 0.000 0.997 193 S CA 0.645 58.794 58.200 -0.085 0.000 0.949 193 S CB -0.229 62.928 63.200 -0.071 0.000 0.766 193 S HN 0.183 nan 8.310 nan 0.000 0.517 194 L N -1.233 119.818 121.223 -0.287 0.000 2.189 194 L HA 0.214 4.561 4.340 0.011 0.000 0.199 194 L C 1.259 177.737 176.870 -0.653 0.000 1.074 194 L CA 0.888 55.336 54.840 -0.654 0.000 0.783 194 L CB -0.073 41.335 42.059 -1.085 0.000 0.955 194 L HN 0.340 nan 8.230 nan 0.000 0.460 195 Y N -1.978 118.309 120.300 -0.022 0.000 2.682 195 Y HA 0.210 4.767 4.550 0.012 0.000 0.251 195 Y C 1.211 177.071 175.900 -0.067 0.000 1.172 195 Y CA -0.577 57.455 58.100 -0.113 0.000 1.186 195 Y CB 0.415 38.645 38.460 -0.383 0.000 1.216 195 Y HN 0.026 nan 8.280 nan 0.000 0.540 196 Q N -0.153 119.694 119.800 0.077 0.000 1.816 196 Q HA -0.300 4.047 4.340 0.011 0.000 0.173 196 Q C -0.408 175.630 176.000 0.063 0.000 2.940 196 Q CA 2.060 57.903 55.803 0.067 0.000 0.195 196 Q CB -1.460 27.329 28.738 0.085 0.000 0.243 196 Q HN 0.520 nan 8.270 nan 0.000 0.361 197 N N 1.149 119.884 118.700 0.059 0.000 2.429 197 N HA 0.261 5.007 4.740 0.011 0.000 0.271 197 N C 0.732 176.265 175.510 0.039 0.000 1.272 197 N CA 0.884 53.960 53.050 0.044 0.000 0.921 197 N CB 0.694 39.200 38.487 0.032 0.000 1.128 197 N HN 0.480 nan 8.380 nan 0.000 0.481 198 A N 2.336 125.185 122.820 0.048 0.000 1.898 198 A HA -0.115 4.212 4.320 0.011 0.000 0.216 198 A C 0.625 178.238 177.584 0.049 0.000 1.181 198 A CA 1.008 53.075 52.037 0.051 0.000 0.620 198 A CB -0.015 19.013 19.000 0.046 0.000 0.819 198 A HN 0.480 nan 8.150 nan 0.000 0.442 199 D N 0.563 120.995 120.400 0.053 0.000 2.453 199 D HA 0.559 5.206 4.640 0.011 0.000 0.223 199 D C -0.244 176.110 176.300 0.091 0.000 1.183 199 D CA 0.595 54.637 54.000 0.070 0.000 0.933 199 D CB 0.631 41.473 40.800 0.071 0.000 1.038 199 D HN 0.386 nan 8.370 nan 0.000 0.513 200 A N 2.751 125.612 122.820 0.070 0.000 2.384 200 A HA 0.801 5.128 4.320 0.011 0.000 0.312 200 A C -1.232 176.420 177.584 0.114 0.000 1.113 200 A CA -0.790 51.255 52.037 0.014 0.000 0.779 200 A CB 1.276 20.188 19.000 -0.145 0.000 1.307 200 A HN 0.458 nan 8.150 nan 0.000 0.436 201 Y N -1.822 118.450 120.300 -0.047 0.000 2.581 201 Y HA 0.707 5.264 4.550 0.011 0.000 0.337 201 Y C -1.442 174.460 175.900 0.002 0.000 1.108 201 Y CA -1.406 56.691 58.100 -0.005 0.000 1.033 201 Y CB 1.080 39.543 38.460 0.005 0.000 1.318 201 Y HN 0.441 nan 8.280 nan 0.000 0.459 202 V N 2.534 122.551 119.914 0.171 0.000 2.487 202 V HA 0.664 4.791 4.120 0.011 0.000 0.298 202 V C -0.704 175.586 176.094 0.326 0.000 1.028 202 V CA -0.472 61.910 62.300 0.137 0.000 0.860 202 V CB 1.540 33.420 31.823 0.095 0.000 0.991 202 V HN 0.877 nan 8.190 nan 0.000 0.427 203 S N 4.659 120.484 115.700 0.208 0.000 2.605 203 S HA 0.763 5.240 4.470 0.011 0.000 0.308 203 S C -0.979 173.581 174.600 -0.066 0.000 1.113 203 S CA -0.461 57.818 58.200 0.131 0.000 1.049 203 S CB 1.448 64.746 63.200 0.164 0.000 1.001 203 S HN 0.497 nan 8.310 nan 0.000 0.480 204 V N 3.557 123.395 119.914 -0.127 0.000 2.581 204 V HA 0.929 5.056 4.120 0.011 0.000 0.303 204 V C 0.743 176.738 176.094 -0.165 0.000 1.041 204 V CA -0.368 61.654 62.300 -0.464 0.000 0.907 204 V CB 1.462 32.817 31.823 -0.781 0.000 0.994 204 V HN 1.086 nan 8.190 nan 0.000 0.442 205 G N 1.962 110.637 108.800 -0.209 0.000 2.753 205 G HA2 0.684 4.651 3.960 0.011 0.000 0.295 205 G HA3 0.684 4.651 3.960 0.011 0.000 0.295 205 G C -0.738 174.151 174.900 -0.020 0.000 1.437 205 G CA 0.165 45.242 45.100 -0.037 0.000 1.094 205 G HN 1.027 nan 8.290 nan 0.000 0.540 206 S N 0.126 115.862 115.700 0.060 0.000 2.903 206 S HA 0.651 5.128 4.470 0.011 0.000 0.314 206 S C 1.229 175.872 174.600 0.071 0.000 1.177 206 S CA 0.154 58.394 58.200 0.066 0.000 0.859 206 S CB 1.138 64.392 63.200 0.089 0.000 1.265 206 S HN 0.459 nan 8.310 nan 0.000 0.584 207 S N 1.195 116.937 115.700 0.070 0.000 2.382 207 S HA -0.043 4.434 4.470 0.011 0.000 0.228 207 S C 0.980 175.616 174.600 0.061 0.000 1.027 207 S CA 1.723 59.957 58.200 0.056 0.000 0.991 207 S CB -0.509 62.723 63.200 0.052 0.000 0.823 207 S HN 0.772 nan 8.310 nan 0.000 0.469 208 K N -0.728 119.728 120.400 0.094 0.000 2.676 208 K HA 0.361 4.688 4.320 0.011 0.000 0.205 208 K C -0.745 175.939 176.600 0.139 0.000 1.084 208 K CA -0.425 55.915 56.287 0.089 0.000 1.057 208 K CB 0.139 32.692 32.500 0.088 0.000 0.791 208 K HN 0.263 nan 8.250 nan 0.000 0.484 209 Y N 1.326 121.629 120.300 0.005 0.000 2.362 209 Y HA 0.423 4.980 4.550 0.010 0.000 0.326 209 Y C -1.873 174.004 175.900 -0.039 0.000 1.083 209 Y CA -1.068 57.031 58.100 -0.002 0.000 1.073 209 Y CB 1.806 40.287 38.460 0.034 0.000 1.211 209 Y HN 0.207 nan 8.280 nan 0.000 0.433 210 N N 5.029 123.594 118.700 -0.226 0.000 2.500 210 N HA 0.489 5.236 4.740 0.011 0.000 0.291 210 N C -1.919 173.408 175.510 -0.305 0.000 1.092 210 N CA -0.564 52.398 53.050 -0.147 0.000 0.890 210 N CB 1.372 39.789 38.487 -0.116 0.000 1.466 210 N HN 0.810 nan 8.380 nan 0.000 0.507 211 R N 1.893 122.259 120.500 -0.222 0.000 2.707 211 R HA 0.536 4.883 4.340 0.011 0.000 0.272 211 R C -1.364 174.676 176.300 -0.433 0.000 1.011 211 R CA -0.742 55.116 56.100 -0.405 0.000 0.893 211 R CB 1.648 31.636 30.300 -0.520 0.000 1.233 211 R HN 0.571 nan 8.270 nan 0.000 0.464 212 R N 2.448 122.610 120.500 -0.563 0.000 2.740 212 R HA 0.534 4.881 4.340 0.011 0.000 0.282 212 R C -1.498 174.422 176.300 -0.633 0.000 0.969 212 R CA -0.429 55.437 56.100 -0.391 0.000 0.918 212 R CB 1.081 31.273 30.300 -0.180 0.000 1.175 212 R HN 0.381 nan 8.270 nan 0.000 0.464 213 F N 1.167 121.138 119.950 0.035 0.000 2.565 213 F HA 0.654 5.187 4.527 0.011 0.000 0.313 213 F C 0.015 175.861 175.800 0.077 0.000 1.091 213 F CA -0.810 57.218 58.000 0.046 0.000 0.915 213 F CB 2.300 41.319 39.000 0.032 0.000 1.208 213 F HN 0.531 nan 8.300 nan 0.000 0.453 214 A N 2.352 125.325 122.820 0.255 0.000 2.337 214 A HA 0.891 5.218 4.320 0.011 0.000 0.331 214 A C -2.840 174.878 177.584 0.225 0.000 1.137 214 A CA -2.048 50.100 52.037 0.186 0.000 0.807 214 A CB 0.876 19.947 19.000 0.118 0.000 1.250 214 A HN 0.462 nan 8.150 nan 0.000 0.468 215 P HA 0.196 nan 4.420 nan 0.000 0.275 215 P C -0.641 176.784 177.300 0.208 0.000 1.276 215 P CA 0.132 63.362 63.100 0.217 0.000 0.782 215 P CB 0.386 32.137 31.700 0.085 0.000 0.851 216 E N 2.535 122.873 120.200 0.231 0.000 2.148 216 E HA 0.101 4.458 4.350 0.011 0.000 0.308 216 E C -0.119 176.483 176.600 0.004 0.000 1.278 216 E CA -0.327 56.061 56.400 -0.021 0.000 1.368 216 E CB -0.151 29.390 29.700 -0.265 0.000 1.229 216 E HN 0.287 nan 8.360 nan 0.000 0.494 217 I N 1.862 122.466 120.570 0.057 0.000 2.671 217 I HA 0.181 4.358 4.170 0.011 0.000 0.285 217 I C 0.635 176.771 176.117 0.031 0.000 1.148 217 I CA -0.163 61.170 61.300 0.056 0.000 1.386 217 I CB -0.599 37.440 38.000 0.065 0.000 1.406 217 I HN 0.442 nan 8.210 nan 0.000 0.540 218 A N 4.840 127.677 122.820 0.027 0.000 2.566 218 A HA 0.848 5.175 4.320 0.011 0.000 0.297 218 A C -0.142 177.457 177.584 0.025 0.000 1.059 218 A CA -0.312 51.736 52.037 0.018 0.000 0.691 218 A CB 1.119 20.118 19.000 -0.002 0.000 1.282 218 A HN 1.641 nan 8.150 nan 0.000 0.401 219 A N 2.100 124.935 122.820 0.024 0.000 2.488 219 A HA 0.649 4.976 4.320 0.011 0.000 0.249 219 A C 0.587 178.184 177.584 0.023 0.000 1.083 219 A CA 0.535 52.588 52.037 0.027 0.000 0.768 219 A CB -0.068 18.946 19.000 0.024 0.000 1.017 219 A HN 1.448 nan 8.150 nan 0.000 0.496 220 R N 1.595 122.111 120.500 0.026 0.000 2.733 220 R HA 0.670 5.017 4.340 0.011 0.000 0.272 220 R C -3.269 173.044 176.300 0.023 0.000 1.029 220 R CA -1.609 54.505 56.100 0.022 0.000 0.888 220 R CB 0.013 30.327 30.300 0.022 0.000 1.251 220 R HN 0.404 nan 8.270 nan 0.000 0.464 221 P HA 0.170 nan 4.420 nan 0.000 0.274 221 P C -1.065 176.243 177.300 0.013 0.000 1.237 221 P CA -0.571 62.538 63.100 0.016 0.000 0.793 221 P CB 0.516 32.224 31.700 0.013 0.000 0.977 222 K N 0.712 121.118 120.400 0.010 0.000 2.339 222 K HA 0.330 4.657 4.320 0.011 0.000 0.286 222 K C -0.723 175.872 176.600 -0.009 0.000 1.050 222 K CA -0.393 55.895 56.287 0.002 0.000 0.956 222 K CB 0.607 33.110 32.500 0.005 0.000 0.990 222 K HN 0.178 nan 8.250 nan 0.000 0.475 223 V N 4.427 124.324 119.914 -0.027 0.000 2.487 223 V HA 0.253 4.379 4.120 0.011 0.000 0.298 223 V C 0.335 176.393 176.094 -0.060 0.000 1.028 223 V CA -0.901 61.380 62.300 -0.032 0.000 0.860 223 V CB 1.306 33.113 31.823 -0.026 0.000 0.991 223 V HN 0.841 nan 8.190 nan 0.000 0.427 224 R N 3.442 123.919 120.500 -0.038 0.000 3.405 224 R HA -0.237 4.110 4.340 0.011 0.000 0.258 224 R C 1.221 177.495 176.300 -0.044 0.000 1.030 224 R CA 0.661 56.738 56.100 -0.038 0.000 0.691 224 R CB -1.745 28.528 30.300 -0.046 0.000 1.093 224 R HN 1.605 nan 8.270 nan 0.000 0.448 225 G N -0.906 107.878 108.800 -0.027 0.000 2.189 225 G HA2 -0.334 3.633 3.960 0.011 0.000 0.267 225 G HA3 -0.334 3.633 3.960 0.011 0.000 0.267 225 G C -0.056 174.834 174.900 -0.017 0.000 0.975 225 G CA 0.717 45.810 45.100 -0.011 0.000 0.644 225 G HN 0.399 nan 8.290 nan 0.000 0.537 226 Q N -0.774 118.984 119.800 -0.070 0.000 2.331 226 Q HA 0.721 5.068 4.340 0.011 0.000 0.267 226 Q C 0.813 176.789 176.000 -0.040 0.000 1.006 226 Q CA 0.000 55.752 55.803 -0.086 0.000 0.818 226 Q CB 1.732 30.252 28.738 -0.364 0.000 1.276 226 Q HN 0.524 nan 8.270 nan 0.000 0.450 227 A N 2.285 125.128 122.820 0.038 0.000 2.132 227 A HA 0.262 4.589 4.320 0.011 0.000 0.213 227 A C 1.012 178.651 177.584 0.091 0.000 1.154 227 A CA 0.726 52.795 52.037 0.054 0.000 0.753 227 A CB 0.033 19.070 19.000 0.062 0.000 0.826 227 A HN 0.665 nan 8.150 nan 0.000 0.469 228 G N -0.352 108.551 108.800 0.171 0.000 2.634 228 G HA2 0.485 4.452 3.960 0.011 0.000 0.255 228 G HA3 0.485 4.452 3.960 0.011 0.000 0.255 228 G C -0.096 174.962 174.900 0.263 0.000 1.205 228 G CA -0.479 44.774 45.100 0.254 0.000 0.884 228 G HN 0.235 nan 8.290 nan 0.000 0.549 229 R N -0.680 119.968 120.500 0.246 0.000 2.888 229 R HA 0.587 4.934 4.340 0.011 0.000 0.266 229 R C -0.948 175.506 176.300 0.258 0.000 1.020 229 R CA -0.942 55.331 56.100 0.288 0.000 0.963 229 R CB 2.053 32.464 30.300 0.185 0.000 1.197 229 R HN 0.550 nan 8.270 nan 0.000 0.481 230 M N 1.541 121.249 119.600 0.181 0.000 2.213 230 M HA 0.358 4.845 4.480 0.011 0.000 0.286 230 M C -1.392 174.614 176.300 -0.490 0.000 1.008 230 M CA -0.613 54.549 55.300 -0.230 0.000 0.937 230 M CB 1.861 34.253 32.600 -0.348 0.000 1.600 230 M HN 0.302 nan 8.290 nan 0.000 0.450 231 N N 3.263 121.662 118.700 -0.502 0.000 2.426 231 N HA 0.382 5.129 4.740 0.011 0.000 0.275 231 N C -1.846 173.079 175.510 -0.975 0.000 1.019 231 N CA -0.042 52.677 53.050 -0.551 0.000 0.941 231 N CB 0.796 39.188 38.487 -0.159 0.000 1.123 231 N HN 0.405 nan 8.380 nan 0.000 0.486 232 Y N 1.749 121.584 120.300 -0.775 0.000 2.330 232 Y HA 0.427 4.984 4.550 0.011 0.000 0.336 232 Y C -0.291 174.892 175.900 -1.196 0.000 1.036 232 Y CA -0.539 56.989 58.100 -0.953 0.000 1.125 232 Y CB 0.772 38.517 38.460 -1.191 0.000 1.194 232 Y HN 0.412 nan 8.280 nan 0.000 0.469 233 Y N 1.865 121.683 120.300 -0.803 0.000 2.602 233 Y HA 0.546 5.102 4.550 0.011 0.000 0.342 233 Y C -0.440 174.940 175.900 -0.867 0.000 1.029 233 Y CA -1.595 55.965 58.100 -0.900 0.000 1.080 233 Y CB 2.038 39.709 38.460 -1.315 0.000 1.284 233 Y HN 0.697 nan 8.280 nan 0.000 0.485 234 W N -0.625 120.382 121.300 -0.488 0.000 3.018 234 W HA 0.769 5.434 4.660 0.008 0.000 0.352 234 W C -1.885 174.659 176.519 0.042 0.000 1.230 234 W CA -1.038 56.195 57.345 -0.188 0.000 1.162 234 W CB 1.449 30.940 29.460 0.051 0.000 1.483 234 W HN 0.630 nan 8.180 nan 0.000 0.584 235 T N 0.491 115.305 114.554 0.434 0.000 2.827 235 T HA 0.447 4.804 4.350 0.011 0.000 0.328 235 T C -2.076 172.895 174.700 0.451 0.000 1.598 235 T CA -0.642 61.604 62.100 0.244 0.000 1.043 235 T CB 1.294 70.150 68.868 -0.020 0.000 1.447 235 T HN 0.479 nan 8.240 nan 0.000 0.491 236 L N 3.766 125.223 121.223 0.390 0.000 2.272 236 L HA 0.512 4.859 4.340 0.011 0.000 0.284 236 L C -0.359 176.664 176.870 0.254 0.000 1.045 236 L CA -0.920 54.129 54.840 0.349 0.000 0.842 236 L CB 1.148 43.418 42.059 0.351 0.000 1.224 236 L HN 0.505 nan 8.230 nan 0.000 0.430 237 L N 4.180 125.551 121.223 0.247 0.000 2.361 237 L HA 0.193 4.540 4.340 0.011 0.000 0.278 237 L C 0.260 177.238 176.870 0.180 0.000 1.113 237 L CA 0.304 55.271 54.840 0.212 0.000 0.849 237 L CB 0.209 42.420 42.059 0.254 0.000 1.155 237 L HN 0.434 nan 8.230 nan 0.000 0.452 238 D N 3.737 124.223 120.400 0.143 0.000 2.368 238 D HA 0.052 4.699 4.640 0.011 0.000 0.240 238 D C -0.121 176.233 176.300 0.090 0.000 1.169 238 D CA -0.077 53.990 54.000 0.112 0.000 0.906 238 D CB 0.539 41.394 40.800 0.092 0.000 1.187 238 D HN 0.550 nan 8.370 nan 0.000 0.435 239 Q N -0.151 119.690 119.800 0.069 0.000 2.300 239 Q HA 0.307 4.653 4.340 0.011 0.000 0.280 239 Q C 1.118 177.132 176.000 0.022 0.000 1.033 239 Q CA 0.462 56.289 55.803 0.041 0.000 0.903 239 Q CB 0.506 29.261 28.738 0.030 0.000 1.195 239 Q HN 0.785 nan 8.270 nan 0.000 0.386 240 G N 2.180 110.978 108.800 -0.004 0.000 2.234 240 G HA2 -0.277 3.690 3.960 0.011 0.000 0.260 240 G HA3 -0.277 3.690 3.960 0.011 0.000 0.260 240 G C 0.112 175.004 174.900 -0.014 0.000 0.987 240 G CA 0.282 45.370 45.100 -0.020 0.000 0.625 240 G HN 0.670 nan 8.290 nan 0.000 0.532 241 D N 0.407 120.816 120.400 0.014 0.000 2.384 241 D HA 0.602 5.249 4.640 0.011 0.000 0.244 241 D C 0.122 176.434 176.300 0.020 0.000 1.251 241 D CA 0.788 54.807 54.000 0.031 0.000 0.961 241 D CB 0.735 41.575 40.800 0.067 0.000 1.116 241 D HN 0.072 nan 8.370 nan 0.000 0.484 242 T N 0.697 115.276 114.554 0.042 0.000 3.050 242 T HA 0.269 4.626 4.350 0.011 0.000 0.310 242 T C -0.438 174.319 174.700 0.095 0.000 0.978 242 T CA -0.460 61.672 62.100 0.053 0.000 1.013 242 T CB 0.622 69.505 68.868 0.024 0.000 1.000 242 T HN 0.253 nan 8.240 nan 0.000 0.447 243 I N 3.219 123.886 120.570 0.163 0.000 2.472 243 I HA 0.677 4.853 4.170 0.011 0.000 0.290 243 I C -0.039 176.170 176.117 0.154 0.000 1.016 243 I CA 0.126 61.495 61.300 0.115 0.000 1.348 243 I CB 0.989 39.078 38.000 0.148 0.000 1.417 243 I HN 0.832 nan 8.210 nan 0.000 0.521 244 T N 7.485 122.027 114.554 -0.020 0.000 2.881 244 T HA 0.584 4.940 4.350 0.011 0.000 0.290 244 T C -1.059 173.552 174.700 -0.149 0.000 1.000 244 T CA -0.023 62.108 62.100 0.051 0.000 0.978 244 T CB 0.794 69.688 68.868 0.043 0.000 0.997 244 T HN 0.429 nan 8.240 nan 0.000 0.443 245 F N 2.134 122.089 119.950 0.009 0.000 2.426 245 F HA 0.477 5.011 4.527 0.011 0.000 0.348 245 F C 0.812 176.588 175.800 -0.040 0.000 1.124 245 F CA -0.748 57.210 58.000 -0.069 0.000 1.008 245 F CB 1.424 40.362 39.000 -0.103 0.000 1.139 245 F HN 0.413 nan 8.300 nan 0.000 0.452 246 E N 2.263 122.518 120.200 0.092 0.000 2.248 246 E HA 0.838 5.195 4.350 0.011 0.000 0.267 246 E C -1.220 175.367 176.600 -0.022 0.000 0.877 246 E CA -1.045 55.403 56.400 0.079 0.000 0.759 246 E CB 2.486 32.277 29.700 0.151 0.000 1.182 246 E HN 0.658 nan 8.360 nan 0.000 0.418 247 A N 0.832 123.563 122.820 -0.149 0.000 2.604 247 A HA 0.513 4.840 4.320 0.011 0.000 0.295 247 A C -0.121 177.275 177.584 -0.315 0.000 1.067 247 A CA -0.677 51.155 52.037 -0.342 0.000 0.683 247 A CB 1.487 20.369 19.000 -0.196 0.000 1.281 247 A HN 0.586 nan 8.150 nan 0.000 0.407 248 T N -1.580 112.649 114.554 -0.542 0.000 3.132 248 T HA 0.593 4.950 4.350 0.011 0.000 0.274 248 T C 0.612 174.903 174.700 -0.682 0.000 1.011 248 T CA 0.424 62.350 62.100 -0.291 0.000 0.899 248 T CB -0.040 68.654 68.868 -0.291 0.000 1.089 248 T HN 2.415 nan 8.240 nan 0.000 0.543 249 G N 0.980 109.227 108.800 -0.923 0.000 2.350 249 G HA2 0.313 4.280 3.960 0.011 0.000 0.304 249 G HA3 0.313 4.280 3.960 0.011 0.000 0.304 249 G C -0.384 173.907 174.900 -1.015 0.000 1.421 249 G CA -0.297 43.995 45.100 -1.346 0.000 0.934 249 G HN -0.004 nan 8.290 nan 0.000 0.632 250 N N -2.411 115.281 118.700 -1.680 0.000 2.900 250 N HA -0.200 4.547 4.740 0.011 0.000 0.240 250 N C 0.520 175.756 175.510 -0.457 0.000 0.953 250 N CA 1.388 53.830 53.050 -1.014 0.000 0.950 250 N CB -0.657 37.458 38.487 -0.620 0.000 1.102 250 N HN 1.061 nan 8.380 nan 0.000 0.593 251 L N 2.230 123.249 121.223 -0.340 0.000 2.315 251 L HA 0.335 4.681 4.340 0.011 0.000 0.283 251 L C 0.041 176.812 176.870 -0.165 0.000 1.089 251 L CA -0.217 54.502 54.840 -0.201 0.000 0.833 251 L CB 0.742 42.682 42.059 -0.199 0.000 1.170 251 L HN 0.019 nan 8.230 nan 0.000 0.442 252 I N 5.919 126.398 120.570 -0.151 0.000 2.256 252 I HA 0.483 4.660 4.170 0.011 0.000 0.294 252 I C 1.063 177.167 176.117 -0.021 0.000 1.127 252 I CA -0.396 60.827 61.300 -0.129 0.000 1.247 252 I CB -0.593 37.295 38.000 -0.185 0.000 1.460 252 I HN 0.937 nan 8.210 nan 0.000 0.511 253 A N 7.847 130.593 122.820 -0.122 0.000 2.366 253 A HA 0.645 4.972 4.320 0.011 0.000 0.249 253 A C -2.388 175.228 177.584 0.054 0.000 1.084 253 A CA -1.161 50.775 52.037 -0.169 0.000 0.794 253 A CB -0.251 18.468 19.000 -0.469 0.000 1.034 253 A HN 0.576 nan 8.150 nan 0.000 0.491 254 P HA 0.043 nan 4.420 nan 0.000 0.271 254 P C -0.210 177.265 177.300 0.292 0.000 1.220 254 P CA -0.004 63.184 63.100 0.147 0.000 0.768 254 P CB 0.506 32.208 31.700 0.003 0.000 0.848 255 W N 4.447 125.755 121.300 0.012 0.000 3.033 255 W HA 0.242 4.909 4.660 0.011 0.000 0.250 255 W C -0.592 175.654 176.519 -0.456 0.000 1.105 255 W CA 0.785 58.083 57.345 -0.078 0.000 1.655 255 W CB -0.348 29.161 29.460 0.083 0.000 1.001 255 W HN 0.214 nan 8.180 nan 0.000 0.653 256 Y N 0.492 120.675 120.300 -0.196 0.000 2.429 256 Y HA 0.629 5.186 4.550 0.011 0.000 0.342 256 Y C 0.503 175.934 175.900 -0.781 0.000 1.004 256 Y CA -0.681 57.058 58.100 -0.602 0.000 1.075 256 Y CB 1.503 39.549 38.460 -0.690 0.000 1.214 256 Y HN -0.068 nan 8.280 nan 0.000 0.455 257 A N 2.187 124.383 122.820 -1.039 0.000 2.389 257 A HA 0.914 5.241 4.320 0.011 0.000 0.293 257 A C -1.889 174.934 177.584 -1.269 0.000 1.186 257 A CA -0.683 50.746 52.037 -1.012 0.000 0.828 257 A CB 0.939 19.413 19.000 -0.877 0.000 1.369 257 A HN 0.553 nan 8.150 nan 0.000 0.446 258 F N -0.365 119.389 119.950 -0.328 0.000 2.507 258 F HA 0.643 5.178 4.527 0.012 0.000 0.325 258 F C 0.545 176.343 175.800 -0.003 0.000 1.116 258 F CA -0.497 57.334 58.000 -0.281 0.000 0.930 258 F CB 2.199 40.893 39.000 -0.510 0.000 1.146 258 F HN 0.643 nan 8.300 nan 0.000 0.447 259 A N 5.463 128.434 122.820 0.252 0.000 2.260 259 A HA 0.848 5.174 4.320 0.011 0.000 0.314 259 A C -0.769 176.862 177.584 0.078 0.000 1.257 259 A CA -0.553 51.604 52.037 0.200 0.000 0.871 259 A CB 0.542 19.617 19.000 0.124 0.000 1.166 259 A HN 0.853 nan 8.150 nan 0.000 0.522 260 L N 0.244 121.538 121.223 0.118 0.000 2.359 260 L HA 0.730 5.077 4.340 0.011 0.000 0.256 260 L C -1.455 175.475 176.870 0.101 0.000 1.026 260 L CA -1.082 53.839 54.840 0.136 0.000 0.828 260 L CB 2.262 44.477 42.059 0.260 0.000 1.406 260 L HN 0.467 nan 8.230 nan 0.000 0.413 261 N N 1.564 120.305 118.700 0.068 0.000 2.524 261 N HA 0.334 5.080 4.740 0.011 0.000 0.261 261 N C -1.233 174.276 175.510 -0.001 0.000 0.998 261 N CA -0.437 52.632 53.050 0.032 0.000 0.915 261 N CB 1.989 40.483 38.487 0.011 0.000 1.187 261 N HN 0.586 nan 8.380 nan 0.000 0.507 262 K N 0.614 121.024 120.400 0.017 0.000 2.368 262 K HA 0.264 4.590 4.320 0.011 0.000 0.282 262 K C 1.148 177.734 176.600 -0.023 0.000 1.035 262 K CA -0.357 55.926 56.287 -0.008 0.000 0.973 262 K CB 1.046 33.564 32.500 0.030 0.000 0.957 262 K HN 0.461 nan 8.250 nan 0.000 0.474 263 G N 1.419 110.185 108.800 -0.056 0.000 2.873 263 G HA2 0.059 4.026 3.960 0.011 0.000 0.170 263 G HA3 0.059 4.026 3.960 0.011 0.000 0.170 263 G C -0.500 174.388 174.900 -0.020 0.000 1.608 263 G CA -0.589 44.485 45.100 -0.043 0.000 1.084 263 G HN 0.602 nan 8.290 nan 0.000 0.563 264 S N 0.650 116.339 115.700 -0.017 0.000 2.616 264 S HA 0.425 4.902 4.470 0.011 0.000 0.277 264 S C -0.534 174.064 174.600 -0.005 0.000 1.234 264 S CA -0.643 57.554 58.200 -0.005 0.000 1.028 264 S CB 1.415 64.613 63.200 -0.002 0.000 0.988 264 S HN 0.665 nan 8.310 nan 0.000 0.522 265 D N 0.874 121.278 120.400 0.006 0.000 2.341 265 D HA 0.395 5.042 4.640 0.011 0.000 0.235 265 D C 0.542 176.847 176.300 0.009 0.000 1.265 265 D CA -0.229 53.776 54.000 0.010 0.000 0.888 265 D CB 0.208 41.016 40.800 0.014 0.000 1.192 265 D HN 0.476 nan 8.370 nan 0.000 0.462 266 S N -1.556 114.154 115.700 0.016 0.000 4.140 266 S HA 0.763 5.240 4.470 0.011 0.000 0.286 266 S C -0.843 173.763 174.600 0.009 0.000 1.074 266 S CA -0.124 58.088 58.200 0.020 0.000 1.289 266 S CB 0.810 64.050 63.200 0.067 0.000 1.584 266 S HN 1.024 nan 8.310 nan 0.000 0.675 267 G N 0.056 108.870 108.800 0.024 0.000 2.682 267 G HA2 0.585 4.552 3.960 0.011 0.000 0.290 267 G HA3 0.585 4.552 3.960 0.011 0.000 0.290 267 G C -1.808 173.107 174.900 0.026 0.000 1.425 267 G CA -0.226 44.872 45.100 -0.004 0.000 0.807 267 G HN 0.786 nan 8.290 nan 0.000 0.482 268 I N 0.732 121.289 120.570 -0.022 0.000 2.378 268 I HA 0.597 4.774 4.170 0.011 0.000 0.291 268 I C 0.598 176.690 176.117 -0.042 0.000 0.992 268 I CA -0.997 60.286 61.300 -0.029 0.000 1.154 268 I CB 0.666 38.610 38.000 -0.092 0.000 1.315 268 I HN 0.857 nan 8.210 nan 0.000 0.448 269 I N 1.899 122.468 120.570 -0.003 0.000 2.412 269 I HA 0.728 4.905 4.170 0.011 0.000 0.296 269 I C 0.148 176.222 176.117 -0.072 0.000 0.987 269 I CA -0.124 61.140 61.300 -0.059 0.000 1.180 269 I CB 1.100 39.061 38.000 -0.065 0.000 1.340 269 I HN 0.749 nan 8.210 nan 0.000 0.455 270 T N 4.975 119.470 114.554 -0.097 0.000 2.770 270 T HA 0.676 5.033 4.350 0.011 0.000 0.297 270 T C -0.157 174.495 174.700 -0.081 0.000 0.997 270 T CA -0.045 62.005 62.100 -0.083 0.000 0.949 270 T CB 0.385 69.211 68.868 -0.070 0.000 0.941 270 T HN 1.232 nan 8.240 nan 0.000 0.457 271 S N 2.348 118.011 115.700 -0.063 0.000 2.543 271 S HA 0.318 4.795 4.470 0.011 0.000 0.274 271 S C -1.076 173.508 174.600 -0.026 0.000 1.149 271 S CA -0.765 57.408 58.200 -0.044 0.000 0.866 271 S CB 1.418 64.581 63.200 -0.062 0.000 1.111 271 S HN 0.470 nan 8.310 nan 0.000 0.457 272 D N 2.081 122.479 120.400 -0.003 0.000 2.368 272 D HA 0.331 4.978 4.640 0.011 0.000 0.218 272 D C 0.748 177.056 176.300 0.014 0.000 1.112 272 D CA 0.188 54.188 54.000 -0.001 0.000 0.834 272 D CB 0.656 41.459 40.800 0.005 0.000 0.953 272 D HN 0.675 nan 8.370 nan 0.000 0.505 273 A N 2.302 125.134 122.820 0.021 0.000 2.407 273 A HA 0.389 4.716 4.320 0.011 0.000 0.248 273 A C -2.062 175.550 177.584 0.047 0.000 1.082 273 A CA -0.908 51.151 52.037 0.038 0.000 0.785 273 A CB 0.047 19.071 19.000 0.039 0.000 1.020 273 A HN -0.063 nan 8.150 nan 0.000 0.489 274 P HA 0.211 nan 4.420 nan 0.000 0.271 274 P C -0.603 176.831 177.300 0.223 0.000 1.216 274 P CA -0.034 63.152 63.100 0.144 0.000 0.776 274 P CB 0.764 32.612 31.700 0.246 0.000 0.881 275 V N 4.905 124.903 119.914 0.141 0.000 2.498 275 V HA 0.231 4.357 4.120 0.011 0.000 0.279 275 V C 0.755 176.928 176.094 0.132 0.000 1.048 275 V CA -0.027 62.342 62.300 0.116 0.000 0.967 275 V CB 0.011 31.822 31.823 -0.020 0.000 0.988 275 V HN 0.635 nan 8.190 nan 0.000 0.473 276 H N 3.046 122.113 119.070 -0.004 0.000 2.949 276 H HA 0.412 4.975 4.556 0.011 0.000 0.310 276 H C -0.041 175.288 175.328 0.002 0.000 1.405 276 H CA -0.945 55.102 56.048 -0.001 0.000 1.253 276 H CB 1.986 31.753 29.762 0.008 0.000 1.932 276 H HN 0.454 nan 8.280 nan 0.000 0.602 277 N N 0.727 119.502 118.700 0.123 0.000 2.280 277 N HA 0.027 4.774 4.740 0.011 0.000 0.192 277 N C 0.738 176.290 175.510 0.071 0.000 1.109 277 N CA 0.104 53.193 53.050 0.066 0.000 0.855 277 N CB 0.107 38.614 38.487 0.033 0.000 0.974 277 N HN 0.398 nan 8.380 nan 0.000 0.482 278 c N 0.406 119.061 118.600 0.092 0.000 2.796 278 c HA 0.258 4.835 4.570 0.011 0.000 0.394 278 c C 0.551 174.674 174.090 0.055 0.000 1.276 278 c CA -0.947 55.419 56.329 0.062 0.000 2.038 278 c CB 0.019 42.559 42.510 0.049 0.000 2.709 278 c HN 0.212 nan 8.230 nan 0.000 0.709 279 D N -0.432 119.991 120.400 0.040 0.000 2.342 279 D HA 0.722 5.369 4.640 0.011 0.000 0.243 279 D C -0.512 175.805 176.300 0.028 0.000 1.019 279 D CA 0.146 54.169 54.000 0.037 0.000 0.864 279 D CB 2.156 42.974 40.800 0.029 0.000 1.315 279 D HN 0.929 nan 8.370 nan 0.000 0.468 280 T N 1.090 115.659 114.554 0.025 0.000 2.868 280 T HA 0.365 4.721 4.350 0.011 0.000 0.306 280 T C 0.418 175.116 174.700 -0.004 0.000 1.224 280 T CA -0.436 61.669 62.100 0.008 0.000 1.012 280 T CB 1.268 70.136 68.868 0.000 0.000 1.221 280 T HN 0.316 nan 8.240 nan 0.000 0.499 281 R N 0.232 120.724 120.500 -0.014 0.000 2.265 281 R HA 0.306 4.653 4.340 0.011 0.000 0.194 281 R C 0.116 176.390 176.300 -0.043 0.000 0.931 281 R CA 0.130 56.216 56.100 -0.023 0.000 1.032 281 R CB 0.325 30.614 30.300 -0.019 0.000 0.980 281 R HN 0.469 nan 8.270 nan 0.000 0.497 282 c N 0.921 119.491 118.600 -0.050 0.000 2.446 282 c HA 0.401 4.978 4.570 0.011 0.000 0.329 282 c C -1.316 172.714 174.090 -0.099 0.000 1.166 282 c CA -0.665 55.621 56.329 -0.072 0.000 1.341 282 c CB 1.256 43.740 42.510 -0.044 0.000 1.970 282 c HN 0.259 nan 8.230 nan 0.000 0.452 283 Q N 3.091 122.788 119.800 -0.171 0.000 2.333 283 Q HA 0.737 5.084 4.340 0.011 0.000 0.267 283 Q C -0.109 175.739 176.000 -0.252 0.000 1.012 283 Q CA 0.059 55.728 55.803 -0.223 0.000 0.824 283 Q CB 1.887 30.394 28.738 -0.385 0.000 1.290 283 Q HN 0.907 nan 8.270 nan 0.000 0.449 284 T N 0.510 114.920 114.554 -0.240 0.000 2.930 284 T HA 0.604 4.961 4.350 0.011 0.000 0.290 284 T C -2.049 172.404 174.700 -0.412 0.000 1.052 284 T CA -2.170 59.719 62.100 -0.351 0.000 1.017 284 T CB 1.367 70.051 68.868 -0.307 0.000 1.137 284 T HN 0.399 nan 8.240 nan 0.000 0.511 285 P HA -0.080 nan 4.420 nan 0.000 0.218 285 P C 1.146 178.212 177.300 -0.389 0.000 1.148 285 P CA 1.195 63.985 63.100 -0.517 0.000 0.822 285 P CB -0.026 31.247 31.700 -0.713 0.000 0.784 286 H N -1.721 117.126 119.070 -0.373 0.000 2.482 286 H HA 0.359 4.922 4.556 0.013 0.000 0.286 286 H C 1.431 176.486 175.328 -0.456 0.000 1.017 286 H CA 1.293 57.077 56.048 -0.440 0.000 1.322 286 H CB -0.111 29.242 29.762 -0.682 0.000 1.426 286 H HN 0.141 nan 8.280 nan 0.000 0.546 287 G N -1.054 107.583 108.800 -0.272 0.000 2.313 287 G HA2 0.441 4.408 3.960 0.011 0.000 0.296 287 G HA3 0.441 4.408 3.960 0.011 0.000 0.296 287 G C -1.495 173.389 174.900 -0.027 0.000 1.356 287 G CA -0.352 44.729 45.100 -0.032 0.000 0.833 287 G HN 0.380 nan 8.290 nan 0.000 0.552 288 A N -0.460 122.379 122.820 0.033 0.000 2.316 288 A HA 0.764 5.091 4.320 0.011 0.000 0.284 288 A C 0.088 177.700 177.584 0.047 0.000 1.115 288 A CA -0.381 51.661 52.037 0.009 0.000 0.812 288 A CB 0.414 19.419 19.000 0.008 0.000 1.064 288 A HN 0.836 nan 8.150 nan 0.000 0.489 289 L N 2.586 123.823 121.223 0.024 0.000 2.264 289 L HA 0.241 4.588 4.340 0.011 0.000 0.289 289 L C 0.637 177.520 176.870 0.022 0.000 1.044 289 L CA -0.660 54.205 54.840 0.041 0.000 0.807 289 L CB 0.907 42.989 42.059 0.039 0.000 1.192 289 L HN 0.800 nan 8.230 nan 0.000 0.425 290 N N 2.434 121.149 118.700 0.025 0.000 3.103 290 N HA -0.004 4.743 4.740 0.011 0.000 0.305 290 N C -0.856 174.660 175.510 0.010 0.000 1.232 290 N CA 0.207 53.265 53.050 0.013 0.000 1.190 290 N CB 0.302 38.796 38.487 0.012 0.000 1.461 290 N HN 0.445 nan 8.380 nan 0.000 0.538 291 S N -0.040 115.663 115.700 0.004 0.000 2.498 291 S HA 0.336 4.813 4.470 0.011 0.000 0.317 291 S C 0.565 175.155 174.600 -0.017 0.000 1.090 291 S CA -0.699 57.500 58.200 -0.002 0.000 1.089 291 S CB 1.086 64.290 63.200 0.008 0.000 0.997 291 S HN 0.534 nan 8.310 nan 0.000 0.470 292 S N 2.649 118.335 115.700 -0.022 0.000 2.733 292 S HA 0.356 4.833 4.470 0.011 0.000 0.247 292 S C 0.206 174.776 174.600 -0.051 0.000 1.043 292 S CA -0.403 57.777 58.200 -0.034 0.000 1.066 292 S CB -0.116 63.071 63.200 -0.022 0.000 1.045 292 S HN 0.506 nan 8.310 nan 0.000 0.586 293 L N 1.770 122.964 121.223 -0.049 0.000 2.399 293 L HA 0.383 4.730 4.340 0.011 0.000 0.266 293 L C -1.663 175.104 176.870 -0.172 0.000 1.114 293 L CA -2.187 52.609 54.840 -0.074 0.000 0.804 293 L CB 0.609 42.659 42.059 -0.015 0.000 1.146 293 L HN -0.060 nan 8.230 nan 0.000 0.451 294 P HA -0.015 nan 4.420 nan 0.000 0.220 294 P C -0.575 176.229 177.300 -0.827 0.000 1.152 294 P CA 1.186 63.842 63.100 -0.741 0.000 0.812 294 P CB 0.248 31.186 31.700 -1.270 0.000 0.792 295 F N -0.715 119.242 119.950 0.011 0.000 2.563 295 F HA 0.551 5.083 4.527 0.010 0.000 0.316 295 F C 0.082 175.898 175.800 0.026 0.000 1.076 295 F CA -1.105 56.901 58.000 0.010 0.000 0.921 295 F CB 1.696 40.688 39.000 -0.014 0.000 1.209 295 F HN -0.297 nan 8.300 nan 0.000 0.462 296 Q N 0.187 120.124 119.800 0.228 0.000 2.421 296 Q HA 0.476 4.823 4.340 0.011 0.000 0.280 296 Q C -1.053 175.067 176.000 0.200 0.000 1.085 296 Q CA -0.934 54.983 55.803 0.190 0.000 0.807 296 Q CB 1.860 30.705 28.738 0.178 0.000 1.405 296 Q HN 0.528 nan 8.270 nan 0.000 0.419 297 N N 0.448 119.261 118.700 0.189 0.000 2.238 297 N HA 0.099 4.846 4.740 0.011 0.000 0.235 297 N C -0.116 175.606 175.510 0.353 0.000 1.209 297 N CA -0.072 53.103 53.050 0.209 0.000 0.879 297 N CB 0.368 38.885 38.487 0.050 0.000 1.136 297 N HN 0.333 nan 8.380 nan 0.000 0.517 298 V N -0.157 119.947 119.914 0.316 0.000 2.270 298 V HA -0.065 4.062 4.120 0.011 0.000 0.245 298 V C 0.530 176.779 176.094 0.260 0.000 1.043 298 V CA 1.476 63.944 62.300 0.280 0.000 1.014 298 V CB -0.635 31.334 31.823 0.244 0.000 0.645 298 V HN 0.593 nan 8.190 nan 0.000 0.447 299 H N -1.013 118.058 119.070 0.003 0.000 3.129 299 H HA 0.205 4.767 4.556 0.010 0.000 0.342 299 H C -2.359 172.559 175.328 -0.683 0.000 1.092 299 H CA -1.036 54.832 56.048 -0.300 0.000 1.310 299 H CB 2.558 32.161 29.762 -0.265 0.000 1.932 299 H HN -0.082 nan 8.280 nan 0.000 0.507 300 P HA -0.058 nan 4.420 nan 0.000 0.219 300 P C 0.605 177.764 177.300 -0.235 0.000 1.150 300 P CA 0.526 63.028 63.100 -0.997 0.000 0.814 300 P CB 0.679 31.878 31.700 -0.835 0.000 0.787 301 I N 1.657 122.283 120.570 0.093 0.000 2.291 301 I HA 0.255 4.432 4.170 0.011 0.000 0.290 301 I C 0.701 176.747 176.117 -0.118 0.000 1.050 301 I CA -0.291 61.016 61.300 0.011 0.000 1.245 301 I CB -0.054 37.966 38.000 0.033 0.000 1.405 301 I HN 0.173 nan 8.210 nan 0.000 0.478 302 T N 2.220 116.703 114.554 -0.118 0.000 2.887 302 T HA 0.825 5.181 4.350 0.011 0.000 0.292 302 T C -0.614 173.992 174.700 -0.157 0.000 1.087 302 T CA -0.656 61.349 62.100 -0.158 0.000 1.009 302 T CB 1.909 70.715 68.868 -0.104 0.000 1.203 302 T HN 0.280 nan 8.240 nan 0.000 0.518 303 I N 0.764 121.212 120.570 -0.203 0.000 2.498 303 I HA 0.917 5.094 4.170 0.011 0.000 0.290 303 I C 0.943 176.954 176.117 -0.176 0.000 1.032 303 I CA 0.320 61.499 61.300 -0.201 0.000 1.073 303 I CB 0.388 38.205 38.000 -0.306 0.000 1.251 303 I HN 1.609 nan 8.210 nan 0.000 0.426 304 G N 4.457 113.189 108.800 -0.114 0.000 2.297 304 G HA2 -0.015 3.952 3.960 0.011 0.000 0.209 304 G HA3 -0.015 3.952 3.960 0.011 0.000 0.209 304 G C -0.759 174.108 174.900 -0.055 0.000 1.267 304 G CA -0.774 44.276 45.100 -0.084 0.000 1.127 304 G HN 0.740 nan 8.290 nan 0.000 0.498 305 E N 0.139 120.312 120.200 -0.045 0.000 1.993 305 E HA 0.506 4.863 4.350 0.011 0.000 0.271 305 E C -0.454 176.127 176.600 -0.032 0.000 1.008 305 E CA -0.308 56.072 56.400 -0.033 0.000 0.814 305 E CB 0.740 30.423 29.700 -0.028 0.000 1.098 305 E HN 0.600 nan 8.360 nan 0.000 0.407 306 c N 3.905 122.489 118.600 -0.026 0.000 2.435 306 c HA 0.487 5.063 4.570 0.011 0.000 0.333 306 c C -1.980 172.105 174.090 -0.008 0.000 1.202 306 c CA -1.840 54.480 56.329 -0.015 0.000 1.830 306 c CB 0.675 43.179 42.510 -0.008 0.000 2.326 306 c HN 0.588 nan 8.230 nan 0.000 0.507 307 P HA 0.144 nan 4.420 nan 0.000 0.268 307 P C -0.777 176.553 177.300 0.051 0.000 1.208 307 P CA -0.095 62.994 63.100 -0.019 0.000 0.777 307 P CB 0.413 32.114 31.700 0.002 0.000 0.875 308 K N 1.646 122.082 120.400 0.060 0.000 2.416 308 K HA 0.094 4.421 4.320 0.011 0.000 0.283 308 K C -0.322 176.419 176.600 0.233 0.000 1.037 308 K CA 0.035 56.417 56.287 0.159 0.000 0.995 308 K CB -0.569 32.051 32.500 0.199 0.000 0.938 308 K HN 0.334 nan 8.250 nan 0.000 0.475 309 Y N 3.045 123.399 120.300 0.089 0.000 2.511 309 Y HA 0.288 4.844 4.550 0.009 0.000 0.332 309 Y C -0.293 175.650 175.900 0.073 0.000 1.177 309 Y CA 0.073 58.218 58.100 0.075 0.000 1.422 309 Y CB 0.469 38.954 38.460 0.042 0.000 1.271 309 Y HN 0.301 nan 8.280 nan 0.000 0.550 310 V N 7.084 126.583 119.914 -0.692 0.000 3.049 310 V HA 0.255 4.382 4.120 0.011 0.000 0.309 310 V C -0.041 175.648 176.094 -0.674 0.000 1.148 310 V CA -1.224 60.766 62.300 -0.518 0.000 0.990 310 V CB 2.444 34.132 31.823 -0.225 0.000 1.039 310 V HN 0.777 nan 8.190 nan 0.000 0.430 311 K N 1.374 121.515 120.400 -0.433 0.000 2.469 311 K HA 0.266 4.593 4.320 0.011 0.000 0.201 311 K C 0.441 176.936 176.600 -0.176 0.000 1.028 311 K CA -0.078 56.032 56.287 -0.294 0.000 1.170 311 K CB 0.417 32.804 32.500 -0.188 0.000 0.874 311 K HN 0.645 nan 8.250 nan 0.000 0.507 312 S N 0.060 115.652 115.700 -0.179 0.000 2.614 312 S HA 0.027 4.504 4.470 0.011 0.000 0.265 312 S C 1.333 175.888 174.600 -0.075 0.000 1.303 312 S CA -0.208 57.918 58.200 -0.123 0.000 1.000 312 S CB 1.397 64.510 63.200 -0.144 0.000 0.935 312 S HN 0.423 nan 8.310 nan 0.000 0.551 313 T N -2.229 112.294 114.554 -0.052 0.000 2.975 313 T HA 0.313 4.670 4.350 0.011 0.000 0.261 313 T C -0.017 174.672 174.700 -0.017 0.000 0.984 313 T CA -0.291 61.795 62.100 -0.024 0.000 0.911 313 T CB -0.113 68.744 68.868 -0.019 0.000 1.127 313 T HN 0.554 nan 8.240 nan 0.000 0.514 314 K N 0.874 121.257 120.400 -0.029 0.000 2.589 314 K HA 0.503 4.830 4.320 0.011 0.000 0.253 314 K C -1.956 174.625 176.600 -0.031 0.000 0.974 314 K CA -0.752 55.523 56.287 -0.019 0.000 0.835 314 K CB 1.512 34.002 32.500 -0.017 0.000 1.272 314 K HN 0.190 nan 8.250 nan 0.000 0.444 315 L N 4.705 125.920 121.223 -0.013 0.000 2.625 315 L HA 0.388 4.735 4.340 0.011 0.000 0.255 315 L C -0.352 176.529 176.870 0.018 0.000 1.493 315 L CA -0.594 54.236 54.840 -0.017 0.000 0.796 315 L CB 1.068 43.110 42.059 -0.028 0.000 1.064 315 L HN 0.500 nan 8.230 nan 0.000 0.516 316 R N 2.213 122.720 120.500 0.011 0.000 2.265 316 R HA 0.502 4.849 4.340 0.011 0.000 0.314 316 R C -0.446 175.867 176.300 0.022 0.000 1.053 316 R CA -0.264 55.848 56.100 0.021 0.000 0.931 316 R CB 1.118 31.427 30.300 0.015 0.000 1.024 316 R HN 0.342 nan 8.270 nan 0.000 0.457 317 M N 4.802 124.422 119.600 0.034 0.000 2.101 317 M HA 0.402 4.889 4.480 0.011 0.000 0.340 317 M C -0.739 175.582 176.300 0.035 0.000 1.057 317 M CA -0.472 54.848 55.300 0.034 0.000 0.984 317 M CB 1.489 34.116 32.600 0.044 0.000 1.560 317 M HN 0.814 nan 8.290 nan 0.000 0.435 318 A N 3.401 126.239 122.820 0.030 0.000 2.540 318 A HA 0.297 4.623 4.320 0.011 0.000 0.239 318 A C 0.937 178.546 177.584 0.042 0.000 1.061 318 A CA 0.582 52.642 52.037 0.038 0.000 0.758 318 A CB -0.158 18.859 19.000 0.028 0.000 0.991 318 A HN 0.988 nan 8.150 nan 0.000 0.502 319 T N 0.073 114.664 114.554 0.062 0.000 2.964 319 T HA 0.401 4.757 4.350 0.011 0.000 0.250 319 T C 0.964 175.697 174.700 0.055 0.000 0.982 319 T CA 0.697 62.825 62.100 0.047 0.000 0.959 319 T CB -0.227 68.666 68.868 0.042 0.000 1.141 319 T HN 1.062 nan 8.240 nan 0.000 0.494 320 G N 1.909 110.785 108.800 0.127 0.000 2.583 320 G HA2 0.675 4.642 3.960 0.011 0.000 0.280 320 G HA3 0.675 4.642 3.960 0.011 0.000 0.280 320 G C -0.295 174.673 174.900 0.114 0.000 1.376 320 G CA -0.977 44.233 45.100 0.183 0.000 1.043 320 G HN 0.675 nan 8.290 nan 0.000 0.538 321 L N -2.398 118.904 121.223 0.130 0.000 2.397 321 L HA 0.724 5.070 4.340 0.011 0.000 0.266 321 L C 0.764 177.653 176.870 0.032 0.000 1.040 321 L CA -1.277 53.590 54.840 0.045 0.000 0.800 321 L CB 0.870 42.932 42.059 0.005 0.000 1.324 321 L HN 0.434 nan 8.230 nan 0.000 0.469 322 R N 1.355 121.839 120.500 -0.025 0.000 2.484 322 R HA 0.012 4.359 4.340 0.011 0.000 0.293 322 R C -0.461 175.849 176.300 0.018 0.000 1.023 322 R CA -0.074 56.016 56.100 -0.016 0.000 1.037 322 R CB 0.102 30.373 30.300 -0.047 0.000 0.951 322 R HN 0.746 nan 8.270 nan 0.000 0.418 323 N N 4.043 122.758 118.700 0.024 0.000 2.439 323 N HA 0.093 4.840 4.740 0.011 0.000 0.243 323 N C -1.440 174.091 175.510 0.035 0.000 1.088 323 N CA -0.247 52.820 53.050 0.028 0.000 0.940 323 N CB 1.041 39.525 38.487 -0.005 0.000 1.180 323 N HN 0.304 nan 8.380 nan 0.000 0.505 324 V N 6.822 126.786 119.914 0.084 0.000 2.235 324 V HA 0.276 4.403 4.120 0.011 0.000 0.266 324 V C -1.404 174.718 176.094 0.046 0.000 1.055 324 V CA -0.994 61.355 62.300 0.081 0.000 0.844 324 V CB 1.018 32.929 31.823 0.147 0.000 1.097 324 V HN 0.579 nan 8.190 nan 0.000 0.453 325 P HA 0.053 nan 4.420 nan 0.000 0.219 325 P C 1.113 178.399 177.300 -0.024 0.000 1.150 325 P CA 1.097 64.180 63.100 -0.029 0.000 0.814 325 P CB 0.101 31.778 31.700 -0.038 0.000 0.787 326 S N 0.533 116.227 115.700 -0.009 0.000 3.995 326 S HA -0.236 4.241 4.470 0.011 0.000 0.195 326 S C 0.395 174.984 174.600 -0.018 0.000 0.580 326 S CA 0.938 59.133 58.200 -0.008 0.000 1.355 326 S CB -1.416 61.786 63.200 0.002 0.000 1.717 326 S HN 0.259 nan 8.310 nan 0.000 0.343 327 R N 0.000 120.489 120.500 -0.019 0.000 2.786 327 R HA 0.000 4.347 4.340 0.011 0.000 0.208 327 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 327 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535