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 1ruy_1_L DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETPNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHNTKG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQNL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIIISNAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PAR 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 0.000 176.298 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 1.067 115.619 114.554 -0.004 0.000 2.907 6 T HA 0.733 5.084 4.350 0.001 0.000 0.292 6 T C -1.112 173.585 174.700 -0.005 0.000 1.043 6 T CA -0.647 61.450 62.100 -0.005 0.000 1.003 6 T CB 1.750 70.614 68.868 -0.006 0.000 1.084 6 T HN 0.227 nan 8.240 nan 0.000 0.483 7 L N 2.337 123.558 121.223 -0.004 0.000 2.441 7 L HA 0.662 5.002 4.340 0.001 0.000 0.270 7 L C -1.221 175.646 176.870 -0.005 0.000 0.973 7 L CA -0.424 54.414 54.840 -0.004 0.000 0.842 7 L CB 0.534 42.593 42.059 -0.001 0.000 1.239 7 L HN 0.827 nan 8.230 nan 0.000 0.406 8 C N 4.598 123.893 119.300 -0.009 0.000 2.397 8 C HA 0.648 5.109 4.460 0.001 0.000 0.343 8 C C 0.188 175.171 174.990 -0.011 0.000 1.188 8 C CA -0.955 58.055 59.018 -0.013 0.000 1.992 8 C CB 1.313 29.037 27.740 -0.026 0.000 2.358 8 C HN 0.695 nan 8.230 nan 0.000 0.518 9 I N 2.082 122.648 120.570 -0.007 0.000 2.382 9 I HA 0.602 4.773 4.170 0.001 0.000 0.286 9 I C 0.592 176.705 176.117 -0.007 0.000 1.002 9 I CA 0.494 61.798 61.300 0.006 0.000 1.135 9 I CB 1.153 39.169 38.000 0.025 0.000 1.288 9 I HN 0.895 nan 8.210 nan 0.000 0.448 10 G N 5.040 113.826 108.800 -0.024 0.000 3.022 10 G HA2 0.712 4.673 3.960 0.001 0.000 0.284 10 G HA3 0.712 4.673 3.960 0.001 0.000 0.284 10 G C -1.826 173.068 174.900 -0.010 0.000 1.375 10 G CA -0.447 44.580 45.100 -0.122 0.000 0.902 10 G HN 0.480 nan 8.290 nan 0.000 0.538 11 Y N -2.134 118.185 120.300 0.032 0.000 2.576 11 Y HA 0.735 5.286 4.550 0.001 0.000 0.346 11 Y C 0.019 175.962 175.900 0.072 0.000 1.018 11 Y CA -1.645 56.490 58.100 0.057 0.000 1.050 11 Y CB 0.632 39.122 38.460 0.050 0.000 1.280 11 Y HN 0.815 nan 8.280 nan 0.000 0.474 12 H N 1.294 120.505 119.070 0.235 0.000 2.964 12 H HA 0.522 5.078 4.556 0.001 0.000 0.368 12 H C -0.783 174.665 175.328 0.201 0.000 1.212 12 H CA 0.904 57.052 56.048 0.168 0.000 1.421 12 H CB 0.450 30.308 29.762 0.160 0.000 1.385 12 H HN 1.084 nan 8.280 nan 0.000 0.614 13 A N 3.102 125.345 122.820 -0.962 0.000 2.597 13 A HA 0.503 4.824 4.320 0.001 0.000 0.292 13 A C -1.308 175.872 177.584 -0.673 0.000 1.057 13 A CA -0.353 51.354 52.037 -0.550 0.000 0.674 13 A CB 1.232 20.115 19.000 -0.195 0.000 1.278 13 A HN 1.078 nan 8.150 nan 0.000 0.416 14 N N -0.541 117.988 118.700 -0.285 0.000 3.378 14 N HA 0.266 5.006 4.740 0.001 0.000 0.294 14 N C -0.433 175.035 175.510 -0.070 0.000 1.544 14 N CA -0.176 52.797 53.050 -0.129 0.000 0.872 14 N CB 0.121 38.609 38.487 0.002 0.000 1.670 14 N HN 0.438 nan 8.380 nan 0.000 0.551 15 N N -1.024 117.653 118.700 -0.039 0.000 2.362 15 N HA 0.022 4.762 4.740 0.001 0.000 0.204 15 N C -0.340 175.148 175.510 -0.036 0.000 1.166 15 N CA -0.165 52.866 53.050 -0.032 0.000 0.831 15 N CB -0.305 38.171 38.487 -0.019 0.000 1.008 15 N HN 0.524 nan 8.380 nan 0.000 0.472 16 S N 0.433 116.102 115.700 -0.052 0.000 2.568 16 S HA 0.133 4.604 4.470 0.001 0.000 0.282 16 S C 0.996 175.572 174.600 -0.040 0.000 1.338 16 S CA 0.111 58.275 58.200 -0.059 0.000 1.045 16 S CB 0.452 63.592 63.200 -0.100 0.000 0.873 16 S HN 0.486 nan 8.310 nan 0.000 0.516 17 T N 0.481 115.015 114.554 -0.033 0.000 3.040 17 T HA 0.241 4.592 4.350 0.001 0.000 0.266 17 T C -0.255 174.433 174.700 -0.020 0.000 1.005 17 T CA -0.543 61.544 62.100 -0.023 0.000 0.906 17 T CB -0.193 68.663 68.868 -0.018 0.000 1.082 17 T HN 0.511 nan 8.240 nan 0.000 0.531 18 D N 4.052 124.438 120.400 -0.023 0.000 2.506 18 D HA 0.257 4.898 4.640 0.001 0.000 0.234 18 D C 0.530 176.823 176.300 -0.012 0.000 1.143 18 D CA 0.911 54.901 54.000 -0.016 0.000 0.871 18 D CB 0.903 41.693 40.800 -0.016 0.000 1.190 18 D HN 0.545 nan 8.370 nan 0.000 0.459 19 T N -1.877 112.671 114.554 -0.010 0.000 2.900 19 T HA 0.693 5.044 4.350 0.001 0.000 0.295 19 T C -0.237 174.457 174.700 -0.010 0.000 1.044 19 T CA -0.941 61.153 62.100 -0.010 0.000 0.995 19 T CB 1.512 70.373 68.868 -0.012 0.000 1.072 19 T HN 0.256 nan 8.240 nan 0.000 0.473 20 V N -1.392 118.516 119.914 -0.011 0.000 3.114 20 V HA 0.773 4.893 4.120 0.001 0.000 0.308 20 V C -1.572 174.513 176.094 -0.016 0.000 1.168 20 V CA -1.047 61.245 62.300 -0.014 0.000 1.015 20 V CB 2.255 34.073 31.823 -0.009 0.000 1.050 20 V HN 0.962 nan 8.190 nan 0.000 0.433 21 D N 1.605 121.992 120.400 -0.021 0.000 2.272 21 D HA 0.776 5.416 4.640 0.001 0.000 0.247 21 D C -0.122 176.165 176.300 -0.021 0.000 0.990 21 D CA 0.162 54.149 54.000 -0.021 0.000 0.931 21 D CB 2.245 43.030 40.800 -0.025 0.000 1.195 21 D HN 1.107 nan 8.370 nan 0.000 0.477 22 T N -3.602 110.940 114.554 -0.020 0.000 2.841 22 T HA 0.290 4.640 4.350 0.001 0.000 0.296 22 T C 1.176 175.865 174.700 -0.018 0.000 1.166 22 T CA -0.718 61.371 62.100 -0.019 0.000 1.007 22 T CB 0.761 69.619 68.868 -0.017 0.000 1.253 22 T HN -0.026 nan 8.240 nan 0.000 0.511 23 V N 1.081 120.985 119.914 -0.017 0.000 2.282 23 V HA -0.145 3.976 4.120 0.001 0.000 0.249 23 V C 2.457 178.543 176.094 -0.014 0.000 1.057 23 V CA 1.994 64.284 62.300 -0.016 0.000 1.032 23 V CB -1.082 30.733 31.823 -0.014 0.000 0.645 23 V HN 0.762 nan 8.190 nan 0.000 0.447 24 L N -1.233 119.982 121.223 -0.014 0.000 2.307 24 L HA 0.204 4.545 4.340 0.001 0.000 0.211 24 L C 1.042 177.905 176.870 -0.012 0.000 1.099 24 L CA 0.584 55.417 54.840 -0.012 0.000 0.816 24 L CB 0.122 42.174 42.059 -0.012 0.000 0.952 24 L HN 0.400 nan 8.230 nan 0.000 0.455 25 E N 0.345 120.537 120.200 -0.013 0.000 2.308 25 E HA 0.329 4.679 4.350 0.001 0.000 0.275 25 E C -1.175 175.416 176.600 -0.014 0.000 0.890 25 E CA -0.634 55.758 56.400 -0.013 0.000 0.754 25 E CB 1.855 31.548 29.700 -0.012 0.000 1.207 25 E HN -0.051 nan 8.360 nan 0.000 0.426 26 K N 2.106 122.497 120.400 -0.013 0.000 2.123 26 K HA 0.302 4.622 4.320 0.001 0.000 0.248 26 K C -0.397 176.195 176.600 -0.013 0.000 0.969 26 K CA -0.873 55.406 56.287 -0.015 0.000 0.882 26 K CB 0.788 33.279 32.500 -0.015 0.000 1.080 26 K HN 0.639 nan 8.250 nan 0.000 0.441 27 N N 0.599 119.291 118.700 -0.014 0.000 2.641 27 N HA -0.168 4.572 4.740 0.001 0.000 0.267 27 N C -1.690 173.814 175.510 -0.011 0.000 1.087 27 N CA 0.189 53.232 53.050 -0.013 0.000 0.731 27 N CB -0.673 37.806 38.487 -0.012 0.000 0.886 27 N HN 0.268 nan 8.380 nan 0.000 0.547 28 V N 2.025 121.932 119.914 -0.011 0.000 2.370 28 V HA 0.339 4.459 4.120 0.001 0.000 0.283 28 V C 0.717 176.806 176.094 -0.008 0.000 1.023 28 V CA -0.553 61.741 62.300 -0.010 0.000 0.857 28 V CB 1.629 33.446 31.823 -0.011 0.000 0.985 28 V HN 0.419 nan 8.190 nan 0.000 0.443 29 T N 5.292 119.841 114.554 -0.007 0.000 2.870 29 T HA 0.433 4.784 4.350 0.001 0.000 0.300 29 T C 0.029 174.727 174.700 -0.002 0.000 0.989 29 T CA -0.039 62.057 62.100 -0.007 0.000 1.139 29 T CB 1.045 69.908 68.868 -0.009 0.000 0.920 29 T HN 0.388 nan 8.240 nan 0.000 0.537 30 V N 2.787 122.700 119.914 -0.001 0.000 3.019 30 V HA 0.412 4.533 4.120 0.001 0.000 0.317 30 V C 1.600 177.696 176.094 0.003 0.000 1.094 30 V CA -0.687 61.621 62.300 0.015 0.000 1.000 30 V CB 1.972 33.811 31.823 0.025 0.000 1.060 30 V HN 1.055 nan 8.190 nan 0.000 0.443 31 T N -1.529 113.054 114.554 0.047 0.000 3.035 31 T HA 0.114 4.464 4.350 0.001 0.000 0.259 31 T C 0.328 174.801 174.700 -0.379 0.000 1.078 31 T CA 0.862 62.941 62.100 -0.036 0.000 1.132 31 T CB -0.141 68.888 68.868 0.269 0.000 0.900 31 T HN 0.744 nan 8.240 nan 0.000 0.480 32 H N 0.388 119.492 119.070 0.057 0.000 3.038 32 H HA 0.684 5.241 4.556 0.001 0.000 0.362 32 H C -0.835 174.506 175.328 0.021 0.000 1.167 32 H CA -0.579 55.490 56.048 0.036 0.000 1.197 32 H CB 2.085 31.862 29.762 0.026 0.000 1.840 32 H HN 0.392 nan 8.280 nan 0.000 0.540 33 S N 0.507 116.279 115.700 0.121 0.000 2.615 33 S HA 0.718 5.188 4.470 0.001 0.000 0.269 33 S C -1.191 173.444 174.600 0.058 0.000 1.161 33 S CA -0.736 57.507 58.200 0.072 0.000 0.817 33 S CB 1.244 64.468 63.200 0.040 0.000 1.131 33 S HN 0.854 nan 8.310 nan 0.000 0.467 34 V N -0.618 119.323 119.914 0.045 0.000 2.588 34 V HA 0.628 4.748 4.120 0.001 0.000 0.304 34 V C -0.396 175.721 176.094 0.037 0.000 1.042 34 V CA -0.818 61.507 62.300 0.042 0.000 0.877 34 V CB 1.243 33.092 31.823 0.043 0.000 0.996 34 V HN 1.061 nan 8.190 nan 0.000 0.425 35 N N 3.208 121.930 118.700 0.036 0.000 2.458 35 N HA 0.426 5.167 4.740 0.001 0.000 0.270 35 N C 0.366 175.911 175.510 0.059 0.000 1.102 35 N CA -0.656 52.415 53.050 0.035 0.000 0.967 35 N CB 1.280 39.784 38.487 0.028 0.000 1.078 35 N HN 0.840 nan 8.380 nan 0.000 0.471 36 L N 2.940 124.209 121.223 0.076 0.000 2.585 36 L HA 0.202 4.543 4.340 0.001 0.000 0.226 36 L C 0.047 177.046 176.870 0.215 0.000 1.113 36 L CA -0.045 54.890 54.840 0.159 0.000 0.876 36 L CB 0.190 42.377 42.059 0.213 0.000 1.072 36 L HN 0.531 nan 8.230 nan 0.000 0.468 37 L N 1.105 122.397 121.223 0.115 0.000 2.265 37 L HA 0.345 4.686 4.340 0.001 0.000 0.289 37 L C -0.023 176.902 176.870 0.093 0.000 1.033 37 L CA -0.256 54.650 54.840 0.110 0.000 0.814 37 L CB 1.012 43.083 42.059 0.019 0.000 1.203 37 L HN -0.098 nan 8.230 nan 0.000 0.423 38 E N 3.075 123.344 120.200 0.115 0.000 2.259 38 E HA 0.274 4.624 4.350 0.001 0.000 0.281 38 E C -0.552 176.107 176.600 0.099 0.000 1.027 38 E CA -0.028 56.428 56.400 0.093 0.000 0.838 38 E CB 0.864 30.621 29.700 0.094 0.000 1.066 38 E HN 0.616 nan 8.360 nan 0.000 0.401 39 D N 1.872 122.319 120.400 0.079 0.000 2.692 39 D HA 0.141 4.782 4.640 0.001 0.000 0.290 39 D C -0.872 175.470 176.300 0.069 0.000 1.455 39 D CA -0.429 53.624 54.000 0.087 0.000 0.796 39 D CB -0.174 40.660 40.800 0.057 0.000 1.131 39 D HN 0.106 nan 8.370 nan 0.000 0.467 40 S N 0.008 115.747 115.700 0.065 0.000 2.526 40 S HA 0.660 5.130 4.470 0.001 0.000 0.293 40 S C -0.989 173.651 174.600 0.066 0.000 1.092 40 S CA -0.751 57.449 58.200 0.000 0.000 0.980 40 S CB 1.481 64.667 63.200 -0.023 0.000 1.048 40 S HN 0.591 nan 8.310 nan 0.000 0.483 41 H N -0.461 118.627 119.070 0.030 0.000 2.985 41 H HA 0.620 5.176 4.556 0.001 0.000 0.360 41 H C -0.554 174.779 175.328 0.008 0.000 1.221 41 H CA -1.151 54.913 56.048 0.027 0.000 1.121 41 H CB 0.595 30.388 29.762 0.052 0.000 1.854 41 H HN 0.617 nan 8.280 nan 0.000 0.551 45 K N 0.370 120.808 120.400 0.064 0.000 2.426 45 K HA 0.597 4.918 4.320 0.001 0.000 0.251 45 K C -0.779 175.854 176.600 0.055 0.000 0.941 45 K CA -0.874 55.427 56.287 0.022 0.000 0.808 45 K CB 2.666 35.121 32.500 -0.075 0.000 1.265 45 K HN -0.008 nan 8.250 nan 0.000 0.432 46 L N 2.794 124.069 121.223 0.086 0.000 2.268 46 L HA 0.324 4.665 4.340 0.001 0.000 0.289 46 L C -0.357 176.608 176.870 0.158 0.000 1.064 46 L CA -0.686 54.234 54.840 0.133 0.000 0.824 46 L CB 0.455 42.596 42.059 0.137 0.000 1.202 46 L HN 0.629 nan 8.230 nan 0.000 0.433 47 c N 2.365 121.068 118.600 0.172 0.000 2.451 47 c HA 0.619 5.189 4.570 0.001 0.000 0.391 47 c C 0.896 175.099 174.090 0.189 0.000 1.286 47 c CA -0.821 55.597 56.329 0.149 0.000 1.935 47 c CB 1.795 44.371 42.510 0.109 0.000 2.188 47 c HN 0.861 nan 8.230 nan 0.000 0.523 48 R N 0.426 120.999 120.500 0.121 0.000 2.601 48 R HA 0.552 4.892 4.340 0.001 0.000 0.220 48 R C 1.112 177.486 176.300 0.123 0.000 1.329 48 R CA 0.208 56.374 56.100 0.110 0.000 1.043 48 R CB -0.834 29.488 30.300 0.038 0.000 1.807 48 R HN 0.932 nan 8.270 nan 0.000 0.537 49 G N -0.468 108.350 108.800 0.031 0.000 2.435 49 G HA2 -0.224 3.737 3.960 0.001 0.000 0.341 49 G HA3 -0.224 3.737 3.960 0.001 0.000 0.341 49 G C 1.021 175.924 174.900 0.005 0.000 0.816 49 G CA 1.369 46.476 45.100 0.011 0.000 0.790 49 G HN 1.349 nan 8.290 nan 0.000 0.503 50 G N -1.754 107.054 108.800 0.014 0.000 2.179 50 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 50 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 50 G C 0.242 175.140 174.900 -0.002 0.000 1.010 50 G CA 0.538 45.642 45.100 0.007 0.000 0.736 50 G HN 1.089 nan 8.290 nan 0.000 0.513 51 I N 0.448 121.017 120.570 -0.001 0.000 2.465 51 I HA 0.635 4.806 4.170 0.001 0.000 0.291 51 I C 0.759 176.860 176.117 -0.027 0.000 1.014 51 I CA -0.843 60.444 61.300 -0.020 0.000 1.093 51 I CB 1.940 39.916 38.000 -0.039 0.000 1.267 51 I HN 0.228 nan 8.210 nan 0.000 0.431 52 A N 8.262 131.054 122.820 -0.047 0.000 2.406 52 A HA 0.537 4.857 4.320 0.001 0.000 0.243 52 A C -2.396 175.081 177.584 -0.177 0.000 1.082 52 A CA -0.894 51.089 52.037 -0.090 0.000 0.786 52 A CB -0.325 18.629 19.000 -0.076 0.000 1.029 52 A HN 0.453 nan 8.150 nan 0.000 0.495 53 P HA 0.326 nan 4.420 nan 0.000 0.282 53 P C -0.933 176.129 177.300 -0.398 0.000 1.259 53 P CA -0.525 62.180 63.100 -0.658 0.000 0.826 53 P CB 1.055 31.909 31.700 -1.410 0.000 1.064 54 L N 2.113 123.086 121.223 -0.415 0.000 2.295 54 L HA 0.286 4.626 4.340 0.001 0.000 0.288 54 L C 0.097 176.682 176.870 -0.475 0.000 1.079 54 L CA -0.162 54.395 54.840 -0.471 0.000 0.830 54 L CB 0.010 41.586 42.059 -0.806 0.000 1.200 54 L HN 0.211 nan 8.230 nan 0.000 0.438 55 Q N 4.253 123.842 119.800 -0.351 0.000 2.406 55 Q HA 0.261 4.601 4.340 0.001 0.000 0.242 55 Q C 0.203 176.028 176.000 -0.292 0.000 1.036 55 Q CA 0.336 55.975 55.803 -0.272 0.000 0.904 55 Q CB 0.669 29.299 28.738 -0.181 0.000 1.244 55 Q HN 0.868 nan 8.270 nan 0.000 0.478 56 L N 2.803 123.830 121.223 -0.326 0.000 2.376 56 L HA 0.055 4.396 4.340 0.001 0.000 0.219 56 L C 1.500 178.267 176.870 -0.172 0.000 1.133 56 L CA 0.605 55.262 54.840 -0.304 0.000 0.816 56 L CB -0.839 41.037 42.059 -0.306 0.000 0.933 56 L HN 0.984 nan 8.230 nan 0.000 0.449 57 G N 1.844 110.561 108.800 -0.139 0.000 2.665 57 G HA2 -0.444 3.517 3.960 0.001 0.000 0.326 57 G HA3 -0.444 3.517 3.960 0.001 0.000 0.326 57 G C 1.005 175.866 174.900 -0.065 0.000 1.231 57 G CA 0.746 45.793 45.100 -0.087 0.000 0.992 57 G HN 0.378 nan 8.290 nan 0.000 0.549 58 K N 0.965 121.337 120.400 -0.046 0.000 2.486 58 K HA 0.188 4.508 4.320 0.001 0.000 0.194 58 K C 0.941 177.527 176.600 -0.025 0.000 1.033 58 K CA 1.135 57.404 56.287 -0.029 0.000 1.004 58 K CB -0.814 31.676 32.500 -0.016 0.000 0.798 58 K HN 0.537 nan 8.250 nan 0.000 0.495 59 c N 2.262 120.840 118.600 -0.037 0.000 2.349 59 c HA 0.456 5.026 4.570 0.001 0.000 0.361 59 c C 0.297 174.367 174.090 -0.034 0.000 1.189 59 c CA -0.902 55.416 56.329 -0.019 0.000 2.155 59 c CB 1.019 43.528 42.510 -0.001 0.000 2.336 59 c HN 0.675 nan 8.230 nan 0.000 0.540 60 N N -0.473 118.225 118.700 -0.003 0.000 2.545 60 N HA 0.499 5.240 4.740 0.001 0.000 0.289 60 N C 0.187 175.735 175.510 0.064 0.000 1.279 60 N CA -0.812 52.240 53.050 0.003 0.000 0.824 60 N CB 0.152 38.648 38.487 0.015 0.000 1.395 60 N HN 0.324 nan 8.380 nan 0.000 0.526 61 I N 0.123 120.743 120.570 0.084 0.000 2.185 61 I HA -0.292 3.879 4.170 0.001 0.000 0.246 61 I C 2.334 178.533 176.117 0.137 0.000 1.088 61 I CA 2.165 63.560 61.300 0.158 0.000 1.347 61 I CB -0.913 37.089 38.000 0.004 0.000 1.041 61 I HN 0.808 nan 8.210 nan 0.000 0.415 62 A N 0.267 123.145 122.820 0.097 0.000 1.865 62 A HA -0.151 4.170 4.320 0.001 0.000 0.217 62 A C 2.528 180.114 177.584 0.004 0.000 1.191 62 A CA 2.027 54.048 52.037 -0.025 0.000 0.623 62 A CB -1.631 17.180 19.000 -0.314 0.000 0.826 62 A HN 0.459 nan 8.150 nan 0.000 0.444 63 G N -1.726 107.092 108.800 0.030 0.000 2.442 63 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 63 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 63 G C 1.359 176.341 174.900 0.136 0.000 1.141 63 G CA 1.214 46.356 45.100 0.070 0.000 0.763 63 G HN 0.698 nan 8.290 nan 0.000 0.554 64 W N 1.302 122.561 121.300 -0.067 0.000 2.380 64 W HA 0.071 4.731 4.660 0.001 0.000 0.317 64 W C 2.292 178.773 176.519 -0.064 0.000 1.196 64 W CA 1.125 58.424 57.345 -0.076 0.000 1.307 64 W CB -0.715 28.663 29.460 -0.137 0.000 1.157 64 W HN 0.121 nan 8.180 nan 0.000 0.483 65 L N 0.262 121.298 121.223 -0.313 0.000 2.046 65 L HA -0.220 4.120 4.340 0.001 0.000 0.208 65 L C 2.544 179.319 176.870 -0.160 0.000 1.077 65 L CA 1.244 55.777 54.840 -0.512 0.000 0.747 65 L CB -1.017 40.759 42.059 -0.473 0.000 0.896 65 L HN 0.051 nan 8.230 nan 0.000 0.432 66 L N -0.435 120.705 121.223 -0.137 0.000 2.240 66 L HA 0.031 4.372 4.340 0.001 0.000 0.211 66 L C 1.247 178.075 176.870 -0.070 0.000 1.106 66 L CA 0.777 55.476 54.840 -0.236 0.000 0.793 66 L CB -0.570 41.108 42.059 -0.637 0.000 0.927 66 L HN 0.537 nan 8.230 nan 0.000 0.446 67 G N 1.158 109.976 108.800 0.031 0.000 2.270 67 G HA2 -0.244 3.717 3.960 0.001 0.000 0.224 67 G HA3 -0.244 3.717 3.960 0.001 0.000 0.224 67 G C 0.037 175.027 174.900 0.150 0.000 1.079 67 G CA -0.150 45.004 45.100 0.090 0.000 0.807 67 G HN 0.362 nan 8.290 nan 0.000 0.492 68 N N 0.440 119.252 118.700 0.187 0.000 2.293 68 N HA 0.066 4.807 4.740 0.001 0.000 0.253 68 N C -0.468 175.080 175.510 0.064 0.000 1.248 68 N CA -0.305 52.833 53.050 0.147 0.000 0.845 68 N CB 0.981 39.543 38.487 0.125 0.000 1.073 68 N HN 0.097 nan 8.380 nan 0.000 0.464 69 P HA -0.086 nan 4.420 nan 0.000 0.221 69 P C 0.294 177.680 177.300 0.144 0.000 1.145 69 P CA 1.136 64.266 63.100 0.051 0.000 0.795 69 P CB 0.261 32.018 31.700 0.096 0.000 0.775 70 E N -1.733 118.534 120.200 0.113 0.000 2.476 70 E HA 0.050 4.401 4.350 0.001 0.000 0.191 70 E C 0.328 176.978 176.600 0.083 0.000 1.064 70 E CA 0.291 56.756 56.400 0.109 0.000 0.866 70 E CB -0.439 29.302 29.700 0.068 0.000 0.952 70 E HN 0.299 nan 8.360 nan 0.000 0.492 71 c N 0.441 119.090 118.600 0.082 0.000 3.115 71 c HA 0.214 4.785 4.570 0.001 0.000 0.277 71 c C 1.458 175.592 174.090 0.074 0.000 1.460 71 c CA -0.884 55.489 56.329 0.073 0.000 1.789 71 c CB -0.317 42.251 42.510 0.097 0.000 2.674 71 c HN 0.189 nan 8.230 nan 0.000 0.582 72 D N 1.732 122.172 120.400 0.066 0.000 2.190 72 D HA -0.130 4.511 4.640 0.001 0.000 0.200 72 D C 1.982 178.312 176.300 0.051 0.000 0.992 72 D CA 1.121 55.147 54.000 0.043 0.000 0.854 72 D CB -0.116 40.704 40.800 0.033 0.000 0.936 72 D HN 0.473 nan 8.370 nan 0.000 0.462 73 L N -0.020 121.232 121.223 0.048 0.000 2.129 73 L HA -0.188 4.152 4.340 0.001 0.000 0.212 73 L C 2.136 179.022 176.870 0.026 0.000 1.087 73 L CA 0.830 55.687 54.840 0.028 0.000 0.757 73 L CB -0.242 41.821 42.059 0.006 0.000 0.896 73 L HN 0.130 nan 8.230 nan 0.000 0.434 74 L N -1.245 120.001 121.223 0.040 0.000 2.492 74 L HA -0.111 4.229 4.340 0.001 0.000 0.223 74 L C 2.301 179.277 176.870 0.178 0.000 1.132 74 L CA 0.081 54.957 54.840 0.059 0.000 0.850 74 L CB -0.314 41.764 42.059 0.032 0.000 0.966 74 L HN 0.238 nan 8.230 nan 0.000 0.454 75 L N 0.247 121.556 121.223 0.144 0.000 2.051 75 L HA -0.242 4.099 4.340 0.001 0.000 0.214 75 L C 2.565 179.531 176.870 0.160 0.000 1.076 75 L CA 2.159 57.080 54.840 0.135 0.000 0.758 75 L CB -0.946 41.136 42.059 0.038 0.000 0.890 75 L HN 0.481 nan 8.230 nan 0.000 0.433 76 T N -4.041 110.590 114.554 0.128 0.000 3.129 76 T HA 0.176 4.527 4.350 0.001 0.000 0.251 76 T C 0.460 175.260 174.700 0.166 0.000 1.117 76 T CA -0.260 61.919 62.100 0.132 0.000 1.034 76 T CB -0.312 68.606 68.868 0.083 0.000 0.968 76 T HN -0.036 nan 8.240 nan 0.000 0.526 77 V N 2.938 122.975 119.914 0.204 0.000 2.465 77 V HA 0.508 4.629 4.120 0.001 0.000 0.279 77 V C 0.870 177.156 176.094 0.320 0.000 1.045 77 V CA -0.026 62.392 62.300 0.197 0.000 0.938 77 V CB 1.292 33.176 31.823 0.102 0.000 0.986 77 V HN 0.644 nan 8.190 nan 0.000 0.467 78 S N 1.027 116.864 115.700 0.227 0.000 2.911 78 S HA 0.282 4.753 4.470 0.001 0.000 0.261 78 S C 0.136 174.657 174.600 -0.133 0.000 1.021 78 S CA 0.162 58.429 58.200 0.111 0.000 1.222 78 S CB 0.392 63.772 63.200 0.300 0.000 1.171 78 S HN 0.985 nan 8.310 nan 0.000 0.669 79 S N 0.460 116.148 115.700 -0.021 0.000 2.533 79 S HA 0.827 5.297 4.470 0.001 0.000 0.271 79 S C -1.353 173.210 174.600 -0.061 0.000 1.143 79 S CA -0.876 57.123 58.200 -0.336 0.000 0.891 79 S CB 0.799 63.856 63.200 -0.238 0.000 1.105 79 S HN 0.972 nan 8.310 nan 0.000 0.468 80 W N 0.584 121.788 121.300 -0.160 0.000 3.066 80 W HA 0.676 5.337 4.660 0.001 0.000 0.330 80 W C 0.407 176.847 176.519 -0.131 0.000 1.253 80 W CA -0.333 56.902 57.345 -0.183 0.000 1.187 80 W CB 0.479 29.788 29.460 -0.253 0.000 1.434 80 W HN 0.717 nan 8.180 nan 0.000 0.572 81 S N -0.213 115.521 115.700 0.056 0.000 2.486 81 S HA 0.315 4.786 4.470 0.001 0.000 0.220 81 S C -0.216 174.583 174.600 0.332 0.000 1.011 81 S CA 1.010 59.273 58.200 0.105 0.000 0.921 81 S CB -0.504 62.772 63.200 0.125 0.000 0.785 81 S HN 1.018 nan 8.310 nan 0.000 0.517 82 Y N -1.779 118.671 120.300 0.249 0.000 2.661 82 Y HA 0.587 5.138 4.550 0.001 0.000 0.339 82 Y C -1.651 174.250 175.900 0.003 0.000 1.186 82 Y CA -1.821 56.379 58.100 0.167 0.000 1.137 82 Y CB 0.159 38.638 38.460 0.031 0.000 1.354 82 Y HN -0.025 nan 8.280 nan 0.000 0.469 83 I N 3.126 123.684 120.570 -0.020 0.000 2.396 83 I HA 0.571 4.741 4.170 0.001 0.000 0.292 83 I C -0.683 175.346 176.117 -0.147 0.000 0.999 83 I CA -1.294 59.813 61.300 -0.321 0.000 1.310 83 I CB 1.583 39.314 38.000 -0.449 0.000 1.404 83 I HN 0.492 nan 8.210 nan 0.000 0.496 84 V N 5.983 125.758 119.914 -0.232 0.000 2.444 84 V HA 0.346 4.467 4.120 0.001 0.000 0.294 84 V C -0.174 175.823 176.094 -0.163 0.000 1.022 84 V CA -0.653 61.571 62.300 -0.127 0.000 0.850 84 V CB 1.589 33.359 31.823 -0.088 0.000 0.992 84 V HN 0.700 nan 8.190 nan 0.000 0.426 85 E N 2.059 122.187 120.200 -0.119 0.000 2.221 85 E HA 0.668 5.019 4.350 0.001 0.000 0.268 85 E C -0.318 176.238 176.600 -0.074 0.000 0.933 85 E CA -0.470 55.866 56.400 -0.106 0.000 0.809 85 E CB 2.465 32.111 29.700 -0.091 0.000 1.190 85 E HN 0.841 nan 8.360 nan 0.000 0.406 86 T N -1.665 112.852 114.554 -0.061 0.000 2.905 86 T HA 0.369 4.719 4.350 0.001 0.000 0.283 86 T C -2.230 172.453 174.700 -0.029 0.000 1.031 86 T CA -1.907 60.168 62.100 -0.041 0.000 1.002 86 T CB 1.456 70.302 68.868 -0.038 0.000 1.200 86 T HN 0.066 nan 8.240 nan 0.000 0.560 87 P HA 0.166 nan 4.420 nan 0.000 0.233 87 P C 0.139 177.432 177.300 -0.011 0.000 1.167 87 P CA 0.631 63.725 63.100 -0.011 0.000 0.770 87 P CB -0.176 31.522 31.700 -0.003 0.000 0.837 88 N N -1.651 117.039 118.700 -0.016 0.000 2.389 88 N HA 0.117 4.857 4.740 0.001 0.000 0.260 88 N C -0.558 174.940 175.510 -0.020 0.000 1.191 88 N CA -0.071 52.970 53.050 -0.015 0.000 0.885 88 N CB 0.277 38.757 38.487 -0.013 0.000 1.162 88 N HN -0.173 nan 8.380 nan 0.000 0.512 89 S N 0.888 116.574 115.700 -0.024 0.000 3.729 89 S HA 0.107 4.577 4.470 0.001 0.000 0.235 89 S C 0.115 174.704 174.600 -0.018 0.000 1.367 89 S CA -0.424 57.759 58.200 -0.028 0.000 0.907 89 S CB 0.210 63.386 63.200 -0.040 0.000 1.471 89 S HN 0.269 nan 8.310 nan 0.000 0.476 90 D N 1.469 121.861 120.400 -0.013 0.000 2.388 90 D HA 0.009 4.649 4.640 0.001 0.000 0.208 90 D C 0.021 176.318 176.300 -0.006 0.000 1.035 90 D CA 0.193 54.187 54.000 -0.010 0.000 0.875 90 D CB 0.023 40.819 40.800 -0.006 0.000 0.984 90 D HN 0.486 nan 8.370 nan 0.000 0.508 91 N N 1.077 119.777 118.700 -0.000 0.000 2.406 91 N HA 0.265 5.006 4.740 0.001 0.000 0.269 91 N C 0.566 176.085 175.510 0.015 0.000 1.210 91 N CA -0.393 52.664 53.050 0.013 0.000 0.966 91 N CB 1.248 39.747 38.487 0.021 0.000 1.293 91 N HN 0.078 nan 8.380 nan 0.000 0.491 92 G N 0.793 109.596 108.800 0.006 0.000 2.844 92 G HA2 0.045 4.006 3.960 0.001 0.000 0.204 92 G HA3 0.045 4.006 3.960 0.001 0.000 0.204 92 G C -0.167 174.740 174.900 0.012 0.000 1.815 92 G CA -0.262 44.826 45.100 -0.021 0.000 0.739 92 G HN 0.417 nan 8.290 nan 0.000 0.807 93 T N 0.247 114.784 114.554 -0.028 0.000 2.863 93 T HA 0.293 4.643 4.350 0.001 0.000 0.299 93 T C 1.527 176.328 174.700 0.167 0.000 0.973 93 T CA 0.106 62.227 62.100 0.036 0.000 0.994 93 T CB 0.163 68.986 68.868 -0.075 0.000 0.961 93 T HN 0.728 nan 8.240 nan 0.000 0.552 94 c N 1.808 120.520 118.600 0.185 0.000 2.419 94 c HA 0.113 4.684 4.570 0.001 0.000 0.281 94 c C 1.070 175.235 174.090 0.126 0.000 1.336 94 c CA -0.758 55.616 56.329 0.075 0.000 1.770 94 c CB -1.816 40.667 42.510 -0.045 0.000 1.929 94 c HN 0.828 nan 8.230 nan 0.000 0.509 95 Y N 4.384 124.796 120.300 0.187 0.000 2.367 95 Y HA 0.414 4.964 4.550 0.001 0.000 0.342 95 Y C -1.952 174.108 175.900 0.267 0.000 0.979 95 Y CA -2.956 55.284 58.100 0.234 0.000 1.161 95 Y CB 0.831 39.477 38.460 0.310 0.000 1.155 95 Y HN 0.124 nan 8.280 nan 0.000 0.503 96 P HA 0.138 nan 4.420 nan 0.000 0.261 96 P C -0.132 177.382 177.300 0.356 0.000 1.173 96 P CA 0.776 64.028 63.100 0.253 0.000 0.760 96 P CB 0.854 32.618 31.700 0.106 0.000 0.783 97 G N 1.541 110.499 108.800 0.262 0.000 2.313 97 G HA2 0.253 4.214 3.960 0.001 0.000 0.296 97 G HA3 0.253 4.214 3.960 0.001 0.000 0.296 97 G C -2.131 172.858 174.900 0.150 0.000 1.356 97 G CA -0.611 44.593 45.100 0.174 0.000 0.833 97 G HN 0.531 nan 8.290 nan 0.000 0.552 98 D N -0.582 119.849 120.400 0.052 0.000 2.198 98 D HA 0.534 5.174 4.640 0.001 0.000 0.245 98 D C -0.981 175.358 176.300 0.066 0.000 1.079 98 D CA -0.519 53.513 54.000 0.053 0.000 0.854 98 D CB 1.163 41.963 40.800 -0.001 0.000 1.148 98 D HN 0.235 nan 8.370 nan 0.000 0.456 99 F N 5.661 125.598 119.950 -0.021 0.000 2.303 99 F HA 0.280 4.807 4.527 0.001 0.000 0.368 99 F C -0.018 175.782 175.800 -0.000 0.000 1.105 99 F CA -1.233 56.754 58.000 -0.023 0.000 1.153 99 F CB 0.346 39.248 39.000 -0.162 0.000 1.362 99 F HN 0.197 nan 8.300 nan 0.000 0.511 100 I N 5.430 126.060 120.570 0.099 0.000 2.710 100 I HA -0.068 4.103 4.170 0.001 0.000 0.286 100 I C 0.666 177.043 176.117 0.433 0.000 1.181 100 I CA 0.137 61.521 61.300 0.141 0.000 1.430 100 I CB -0.206 37.736 38.000 -0.096 0.000 1.367 100 I HN 0.635 nan 8.210 nan 0.000 0.577 101 D N 4.236 124.852 120.400 0.361 0.000 2.686 101 D HA -0.298 4.342 4.640 0.001 0.000 0.235 101 D C 0.929 177.565 176.300 0.561 0.000 1.160 101 D CA 0.704 54.968 54.000 0.440 0.000 0.645 101 D CB -1.098 39.962 40.800 0.432 0.000 1.039 101 D HN 0.721 nan 8.370 nan 0.000 0.423 102 Y N 0.816 121.248 120.300 0.220 0.000 2.163 102 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 102 Y C 2.034 177.836 175.900 -0.163 0.000 1.136 102 Y CA 2.163 60.182 58.100 -0.134 0.000 1.147 102 Y CB 0.087 38.346 38.460 -0.334 0.000 0.987 102 Y HN -0.039 nan 8.280 nan 0.000 0.509 103 E N 0.380 120.473 120.200 -0.178 0.000 2.085 103 E HA -0.185 4.166 4.350 0.001 0.000 0.194 103 E C 2.094 178.581 176.600 -0.189 0.000 0.994 103 E CA 1.524 57.774 56.400 -0.250 0.000 0.801 103 E CB -0.263 29.395 29.700 -0.070 0.000 0.743 103 E HN 0.444 nan 8.360 nan 0.000 0.453 104 E N 0.093 120.285 120.200 -0.014 0.000 2.085 104 E HA -0.175 4.176 4.350 0.001 0.000 0.194 104 E C 2.081 178.637 176.600 -0.073 0.000 0.994 104 E CA 0.639 57.088 56.400 0.081 0.000 0.801 104 E CB -0.308 29.591 29.700 0.331 0.000 0.743 104 E HN 0.190 nan 8.360 nan 0.000 0.453 105 L N 1.373 122.407 121.223 -0.315 0.000 2.046 105 L HA -0.142 4.199 4.340 0.001 0.000 0.208 105 L C 2.235 178.788 176.870 -0.528 0.000 1.077 105 L CA 1.636 55.998 54.840 -0.797 0.000 0.747 105 L CB -0.280 41.058 42.059 -1.202 0.000 0.896 105 L HN -0.055 nan 8.230 nan 0.000 0.432 106 R N -0.557 119.628 120.500 -0.524 0.000 2.081 106 R HA -0.214 4.127 4.340 0.001 0.000 0.235 106 R C 2.212 178.375 176.300 -0.228 0.000 1.131 106 R CA 1.516 57.369 56.100 -0.411 0.000 0.960 106 R CB -0.388 29.619 30.300 -0.489 0.000 0.856 106 R HN 0.379 nan 8.270 nan 0.000 0.436 107 E N 0.689 120.781 120.200 -0.180 0.000 2.077 107 E HA -0.198 4.152 4.350 0.001 0.000 0.193 107 E C 2.015 178.583 176.600 -0.053 0.000 0.989 107 E CA 1.379 57.728 56.400 -0.085 0.000 0.800 107 E CB 0.053 29.728 29.700 -0.041 0.000 0.746 107 E HN 0.174 nan 8.360 nan 0.000 0.452 108 Q N -0.291 119.462 119.800 -0.078 0.000 2.050 108 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 108 Q C 2.041 178.033 176.000 -0.013 0.000 0.980 108 Q CA 0.860 56.642 55.803 -0.036 0.000 0.840 108 Q CB -0.341 28.343 28.738 -0.091 0.000 0.898 108 Q HN 0.336 nan 8.270 nan 0.000 0.424 109 L N 0.771 121.961 121.223 -0.054 0.000 2.353 109 L HA -0.073 4.267 4.340 0.001 0.000 0.220 109 L C 2.056 178.998 176.870 0.120 0.000 1.133 109 L CA 1.138 56.008 54.840 0.050 0.000 0.798 109 L CB -1.056 41.013 42.059 0.015 0.000 0.922 109 L HN 0.123 nan 8.230 nan 0.000 0.445 110 S N -0.097 115.635 115.700 0.053 0.000 2.469 110 S HA -0.078 4.393 4.470 0.001 0.000 0.238 110 S C 1.570 176.226 174.600 0.093 0.000 0.998 110 S CA 1.136 59.377 58.200 0.069 0.000 0.957 110 S CB -0.023 63.188 63.200 0.018 0.000 0.764 110 S HN 0.633 nan 8.310 nan 0.000 0.514 111 S N -0.077 115.678 115.700 0.091 0.000 2.664 111 S HA 0.350 4.821 4.470 0.001 0.000 0.245 111 S C -0.117 174.533 174.600 0.082 0.000 1.019 111 S CA -0.556 57.688 58.200 0.075 0.000 0.996 111 S CB 0.342 63.575 63.200 0.054 0.000 0.878 111 S HN 0.054 nan 8.310 nan 0.000 0.493 112 V N 3.319 123.320 119.914 0.145 0.000 2.347 112 V HA 0.411 4.532 4.120 0.001 0.000 0.280 112 V C 1.122 177.212 176.094 -0.006 0.000 1.021 112 V CA -0.109 62.270 62.300 0.132 0.000 0.847 112 V CB 1.213 33.212 31.823 0.294 0.000 0.990 112 V HN 0.587 nan 8.190 nan 0.000 0.444 113 S N 2.316 117.850 115.700 -0.277 0.000 2.517 113 S HA 0.236 4.707 4.470 0.001 0.000 0.214 113 S C 0.580 174.441 174.600 -1.232 0.000 0.991 113 S CA 0.331 58.140 58.200 -0.652 0.000 0.906 113 S CB 0.120 63.104 63.200 -0.360 0.000 0.789 113 S HN 1.152 nan 8.310 nan 0.000 0.513 114 S N 0.046 115.181 115.700 -0.941 0.000 2.645 114 S HA 0.669 5.140 4.470 0.001 0.000 0.268 114 S C -1.325 173.110 174.600 -0.275 0.000 1.110 114 S CA -1.016 56.623 58.200 -0.935 0.000 0.823 114 S CB 0.412 63.282 63.200 -0.549 0.000 1.091 114 S HN 0.876 nan 8.310 nan 0.000 0.466 115 F N -0.917 119.059 119.950 0.044 0.000 2.745 115 F HA 0.929 5.456 4.527 0.001 0.000 0.316 115 F C -1.303 174.623 175.800 0.209 0.000 1.155 115 F CA -1.462 56.649 58.000 0.184 0.000 0.937 115 F CB 0.561 39.756 39.000 0.325 0.000 1.361 115 F HN 0.620 nan 8.300 nan 0.000 0.472 116 E N 0.979 121.537 120.200 0.596 0.000 2.207 116 E HA 0.338 4.688 4.350 0.001 0.000 0.250 116 E C -0.846 175.960 176.600 0.344 0.000 0.890 116 E CA -0.638 56.010 56.400 0.412 0.000 0.749 116 E CB 1.526 31.369 29.700 0.238 0.000 1.193 116 E HN 0.596 nan 8.360 nan 0.000 0.423 117 R N 3.830 124.487 120.500 0.261 0.000 2.491 117 R HA 0.403 4.743 4.340 0.001 0.000 0.283 117 R C -0.892 175.488 176.300 0.133 0.000 1.072 117 R CA -0.061 55.999 56.100 -0.066 0.000 1.048 117 R CB 0.322 30.563 30.300 -0.099 0.000 0.983 117 R HN 0.483 nan 8.270 nan 0.000 0.450 118 F N -0.218 119.634 119.950 -0.163 0.000 2.645 118 F HA 0.317 4.845 4.527 0.001 0.000 0.310 118 F C -1.084 174.586 175.800 -0.217 0.000 1.102 118 F CA -1.224 56.718 58.000 -0.097 0.000 0.952 118 F CB 1.446 40.373 39.000 -0.123 0.000 1.326 118 F HN 0.455 nan 8.300 nan 0.000 0.456 119 E N 3.319 123.363 120.200 -0.261 0.000 1.861 119 E HA 0.177 4.528 4.350 0.001 0.000 0.263 119 E C 1.056 177.354 176.600 -0.505 0.000 1.137 119 E CA -0.223 55.752 56.400 -0.709 0.000 0.944 119 E CB 0.444 29.756 29.700 -0.648 0.000 1.092 119 E HN 0.834 nan 8.360 nan 0.000 0.420 120 I N 3.636 123.685 120.570 -0.868 0.000 2.194 120 I HA -0.225 3.946 4.170 0.001 0.000 0.246 120 I C -0.057 175.643 176.117 -0.695 0.000 1.093 120 I CA 1.397 62.162 61.300 -0.891 0.000 1.355 120 I CB 0.233 37.423 38.000 -1.350 0.000 1.046 120 I HN 0.379 nan 8.210 nan 0.000 0.413 121 F N 1.365 121.125 119.950 -0.317 0.000 2.564 121 F HA 0.402 4.929 4.527 0.001 0.000 0.368 121 F C -2.308 173.369 175.800 -0.206 0.000 1.127 121 F CA -2.308 55.557 58.000 -0.225 0.000 1.170 121 F CB 0.714 39.660 39.000 -0.089 0.000 1.397 121 F HN -0.162 nan 8.300 nan 0.000 0.493 122 P HA -0.084 nan 4.420 nan 0.000 0.261 122 P C 0.744 178.037 177.300 -0.012 0.000 1.173 122 P CA 0.289 63.341 63.100 -0.080 0.000 0.760 122 P CB 0.916 32.573 31.700 -0.072 0.000 0.783 123 K N 2.710 123.133 120.400 0.039 0.000 2.026 123 K HA -0.137 4.183 4.320 0.001 0.000 0.208 123 K C 1.296 177.967 176.600 0.119 0.000 1.048 123 K CA 2.024 58.399 56.287 0.147 0.000 0.929 123 K CB -0.387 32.185 32.500 0.120 0.000 0.713 123 K HN 0.526 nan 8.250 nan 0.000 0.439 124 T N -1.900 112.684 114.554 0.049 0.000 3.252 124 T HA 0.074 4.425 4.350 0.001 0.000 0.250 124 T C 0.986 175.682 174.700 -0.007 0.000 1.123 124 T CA 0.549 62.669 62.100 0.032 0.000 1.006 124 T CB 0.109 68.991 68.868 0.024 0.000 0.992 124 T HN 0.280 nan 8.240 nan 0.000 0.547 125 S N -1.520 114.147 115.700 -0.054 0.000 2.615 125 S HA 0.194 4.665 4.470 0.001 0.000 0.277 125 S C 1.392 175.856 174.600 -0.225 0.000 1.068 125 S CA -0.111 58.028 58.200 -0.102 0.000 1.315 125 S CB -0.126 63.026 63.200 -0.080 0.000 1.193 125 S HN 0.286 nan 8.310 nan 0.000 0.656 126 S N 0.641 116.091 115.700 -0.416 0.000 2.528 126 S HA 0.238 4.709 4.470 0.001 0.000 0.219 126 S C -0.451 173.425 174.600 -1.206 0.000 0.985 126 S CA -0.173 57.484 58.200 -0.905 0.000 0.914 126 S CB -0.336 62.107 63.200 -1.262 0.000 0.776 126 S HN 0.774 nan 8.310 nan 0.000 0.526 127 W N 1.288 122.545 121.300 -0.071 0.000 1.759 127 W HA 0.420 5.081 4.660 0.001 0.000 0.291 127 W C -2.512 174.001 176.519 -0.010 0.000 0.855 127 W CA -1.791 55.527 57.345 -0.045 0.000 2.167 127 W CB -0.112 29.308 29.460 -0.067 0.000 2.351 127 W HN 0.032 nan 8.180 nan 0.000 0.423 128 P HA -0.198 nan 4.420 nan 0.000 0.217 128 P C 0.836 178.141 177.300 0.009 0.000 1.148 128 P CA 1.668 64.782 63.100 0.022 0.000 0.828 128 P CB 0.305 31.993 31.700 -0.021 0.000 0.783 129 N N -1.307 117.400 118.700 0.012 0.000 2.273 129 N HA 0.058 4.799 4.740 0.001 0.000 0.231 129 N C -0.125 175.057 175.510 -0.547 0.000 1.134 129 N CA 0.218 53.142 53.050 -0.210 0.000 0.856 129 N CB 0.189 38.519 38.487 -0.263 0.000 1.068 129 N HN 0.365 nan 8.380 nan 0.000 0.510 130 H N -0.382 118.649 119.070 -0.064 0.000 3.012 130 H HA 0.193 4.750 4.556 0.001 0.000 0.367 130 H C -0.677 174.604 175.328 -0.078 0.000 1.211 130 H CA -0.662 55.297 56.048 -0.148 0.000 1.139 130 H CB 1.777 31.381 29.762 -0.263 0.000 1.838 130 H HN -0.041 nan 8.280 nan 0.000 0.550 131 N N 1.129 119.836 118.700 0.011 0.000 2.520 131 N HA 0.017 4.758 4.740 0.001 0.000 0.273 131 N C 0.074 175.567 175.510 -0.029 0.000 1.155 131 N CA 0.213 53.252 53.050 -0.018 0.000 0.967 131 N CB 1.003 39.456 38.487 -0.056 0.000 1.092 131 N HN 0.701 nan 8.380 nan 0.000 0.457 132 T N -0.174 114.373 114.554 -0.011 0.000 3.316 132 T HA 0.211 4.562 4.350 0.001 0.000 0.253 132 T C 0.621 175.307 174.700 -0.024 0.000 0.995 132 T CA -0.614 61.480 62.100 -0.010 0.000 1.031 132 T CB -0.338 68.576 68.868 0.077 0.000 1.125 132 T HN 0.539 nan 8.240 nan 0.000 0.539 133 K N 0.627 120.929 120.400 -0.163 0.000 2.641 133 K HA -0.200 4.120 4.320 0.001 0.000 0.203 133 K C 1.164 177.532 176.600 -0.387 0.000 0.843 133 K CA 1.062 57.209 56.287 -0.233 0.000 0.647 133 K CB -0.929 31.427 32.500 -0.239 0.000 1.271 133 K HN 0.723 nan 8.250 nan 0.000 0.489 134 G N 1.517 110.094 108.800 -0.373 0.000 3.401 134 G HA2 0.318 4.278 3.960 0.001 0.000 0.251 134 G HA3 0.318 4.278 3.960 0.001 0.000 0.251 134 G C 0.130 174.793 174.900 -0.396 0.000 0.960 134 G CA -0.059 44.710 45.100 -0.552 0.000 1.900 134 G HN 0.153 nan 8.290 nan 0.000 0.645 135 V N -2.201 117.540 119.914 -0.290 0.000 3.126 135 V HA 0.991 5.112 4.120 0.001 0.000 0.314 135 V C -0.404 175.718 176.094 0.048 0.000 1.138 135 V CA -0.827 61.461 62.300 -0.019 0.000 1.034 135 V CB 1.990 33.826 31.823 0.022 0.000 1.075 135 V HN 0.208 nan 8.190 nan 0.000 0.442 136 T N 0.028 114.714 114.554 0.219 0.000 2.889 136 T HA 0.655 5.005 4.350 0.001 0.000 0.315 136 T C 0.627 175.425 174.700 0.163 0.000 1.291 136 T CA 0.266 62.511 62.100 0.242 0.000 1.028 136 T CB 1.727 70.906 68.868 0.519 0.000 1.235 136 T HN 1.676 nan 8.240 nan 0.000 0.491 137 A N 1.868 124.748 122.820 0.100 0.000 2.172 137 A HA 0.396 4.717 4.320 0.001 0.000 0.216 137 A C 2.220 179.826 177.584 0.038 0.000 1.154 137 A CA 1.607 53.678 52.037 0.057 0.000 0.701 137 A CB -0.765 18.254 19.000 0.032 0.000 0.789 137 A HN 1.129 nan 8.150 nan 0.000 0.465 138 A N -1.848 120.993 122.820 0.035 0.000 2.067 138 A HA 0.111 4.432 4.320 0.001 0.000 0.217 138 A C 1.021 178.610 177.584 0.009 0.000 1.156 138 A CA 1.067 53.088 52.037 -0.026 0.000 0.683 138 A CB -0.437 18.455 19.000 -0.181 0.000 0.808 138 A HN 0.529 nan 8.150 nan 0.000 0.455 139 c N 1.477 120.112 118.600 0.058 0.000 3.273 139 c HA 0.375 4.946 4.570 0.001 0.000 0.227 139 c C -2.502 171.625 174.090 0.062 0.000 1.409 139 c CA -1.595 54.735 56.329 0.003 0.000 1.516 139 c CB 0.056 42.504 42.510 -0.103 0.000 1.853 139 c HN 0.414 nan 8.230 nan 0.000 0.472 140 P HA 0.249 nan 4.420 nan 0.000 0.276 140 P C -1.290 176.105 177.300 0.158 0.000 1.244 140 P CA 0.049 63.206 63.100 0.095 0.000 0.801 140 P CB 1.450 33.180 31.700 0.050 0.000 1.006 141 Y N 0.757 121.067 120.300 0.018 0.000 2.399 141 Y HA 0.418 4.969 4.550 0.001 0.000 0.327 141 Y C -0.088 175.822 175.900 0.017 0.000 1.111 141 Y CA -0.133 57.977 58.100 0.017 0.000 1.047 141 Y CB 1.237 39.712 38.460 0.025 0.000 1.259 141 Y HN 0.757 nan 8.280 nan 0.000 0.434 142 A N 3.790 126.262 122.820 -0.579 0.000 2.745 142 A HA 0.014 4.334 4.320 0.001 0.000 0.296 142 A C 1.823 179.322 177.584 -0.141 0.000 1.500 142 A CA 1.802 53.607 52.037 -0.387 0.000 0.766 142 A CB -2.120 16.658 19.000 -0.370 0.000 1.030 142 A HN 2.610 nan 8.150 nan 0.000 0.489 143 G N -2.334 106.408 108.800 -0.097 0.000 2.382 143 G HA2 0.064 4.025 3.960 0.001 0.000 0.259 143 G HA3 0.064 4.025 3.960 0.001 0.000 0.259 143 G C 1.038 175.936 174.900 -0.003 0.000 1.009 143 G CA 1.604 46.680 45.100 -0.039 0.000 0.625 143 G HN 2.591 nan 8.290 nan 0.000 0.541 144 A N 0.153 122.984 122.820 0.018 0.000 2.302 144 A HA 0.775 5.095 4.320 0.001 0.000 0.285 144 A C 0.775 178.405 177.584 0.076 0.000 1.105 144 A CA 0.772 52.837 52.037 0.047 0.000 0.816 144 A CB 0.729 19.766 19.000 0.061 0.000 1.067 144 A HN 0.995 nan 8.150 nan 0.000 0.489 145 S N 0.522 116.261 115.700 0.066 0.000 2.560 145 S HA 0.419 4.890 4.470 0.001 0.000 0.284 145 S C 0.553 175.222 174.600 0.114 0.000 1.327 145 S CA 0.215 58.465 58.200 0.083 0.000 1.055 145 S CB 0.733 63.968 63.200 0.059 0.000 0.868 145 S HN 0.885 nan 8.310 nan 0.000 0.506 146 S N 0.723 116.514 115.700 0.151 0.000 3.341 146 S HA 0.887 5.358 4.470 0.001 0.000 0.326 146 S C -1.827 172.947 174.600 0.290 0.000 1.178 146 S CA -0.509 57.800 58.200 0.181 0.000 1.002 146 S CB 0.659 63.964 63.200 0.174 0.000 1.385 146 S HN 0.558 nan 8.310 nan 0.000 0.710 147 F N -0.324 119.631 119.950 0.007 0.000 2.978 147 F HA 0.504 5.031 4.527 0.001 0.000 0.324 147 F C -1.878 173.880 175.800 -0.069 0.000 1.157 147 F CA -1.066 56.908 58.000 -0.044 0.000 0.879 147 F CB 0.242 39.310 39.000 0.114 0.000 1.364 147 F HN 0.628 nan 8.300 nan 0.000 0.465 148 Y N 3.441 123.375 120.300 -0.610 0.000 2.702 148 Y HA 0.168 4.719 4.550 0.001 0.000 0.336 148 Y C 1.604 177.459 175.900 -0.076 0.000 1.235 148 Y CA 0.052 57.914 58.100 -0.397 0.000 1.492 148 Y CB 0.314 38.401 38.460 -0.623 0.000 1.308 148 Y HN 0.281 nan 8.280 nan 0.000 0.589 149 R N 1.221 121.786 120.500 0.109 0.000 2.153 149 R HA -0.035 4.305 4.340 0.001 0.000 0.218 149 R C 0.421 176.809 176.300 0.147 0.000 1.072 149 R CA 0.698 56.849 56.100 0.085 0.000 0.990 149 R CB -0.214 30.072 30.300 -0.024 0.000 0.889 149 R HN 0.646 nan 8.270 nan 0.000 0.452 150 N N 0.318 119.096 118.700 0.130 0.000 2.280 150 N HA 0.152 4.892 4.740 0.001 0.000 0.192 150 N C 0.231 175.835 175.510 0.157 0.000 1.109 150 N CA 0.220 53.370 53.050 0.167 0.000 0.855 150 N CB 0.855 39.379 38.487 0.062 0.000 0.974 150 N HN 0.118 nan 8.380 nan 0.000 0.482 151 L N 0.112 121.457 121.223 0.203 0.000 2.309 151 L HA 0.552 4.892 4.340 0.001 0.000 0.261 151 L C -0.698 176.407 176.870 0.391 0.000 1.021 151 L CA -0.760 54.227 54.840 0.245 0.000 0.823 151 L CB 2.662 44.860 42.059 0.231 0.000 1.366 151 L HN -0.177 nan 8.230 nan 0.000 0.423 152 L N 1.206 122.610 121.223 0.302 0.000 2.406 152 L HA 0.334 4.675 4.340 0.001 0.000 0.270 152 L C -1.507 175.433 176.870 0.116 0.000 0.982 152 L CA -0.375 54.588 54.840 0.206 0.000 0.843 152 L CB 1.840 43.933 42.059 0.056 0.000 1.225 152 L HN 0.629 nan 8.230 nan 0.000 0.412 153 W N 7.402 128.563 121.300 -0.231 0.000 2.507 153 W HA 0.307 4.967 4.660 0.001 0.000 0.334 153 W C -1.023 175.326 176.519 -0.283 0.000 1.165 153 W CA -0.799 56.315 57.345 -0.385 0.000 1.460 153 W CB 0.170 29.105 29.460 -0.874 0.000 1.404 153 W HN 0.313 nan 8.180 nan 0.000 0.435 154 L N 7.660 128.957 121.223 0.123 0.000 2.326 154 L HA 0.403 4.744 4.340 0.001 0.000 0.278 154 L C 0.592 177.581 176.870 0.200 0.000 1.092 154 L CA -0.725 54.097 54.840 -0.030 0.000 0.810 154 L CB 0.691 42.566 42.059 -0.305 0.000 1.153 154 L HN 0.207 nan 8.230 nan 0.000 0.439 155 V N 0.288 120.251 119.914 0.082 0.000 3.158 155 V HA 0.538 4.658 4.120 0.001 0.000 0.311 155 V C -0.383 175.840 176.094 0.215 0.000 1.181 155 V CA -1.286 61.105 62.300 0.152 0.000 1.054 155 V CB 1.748 33.445 31.823 -0.210 0.000 1.085 155 V HN 0.795 nan 8.190 nan 0.000 0.446 156 K N 1.080 121.641 120.400 0.269 0.000 2.336 156 K HA 0.262 4.582 4.320 0.001 0.000 0.262 156 K C -0.474 176.139 176.600 0.021 0.000 0.992 156 K CA -0.229 56.184 56.287 0.209 0.000 0.927 156 K CB 0.637 33.255 32.500 0.196 0.000 0.956 156 K HN 0.808 nan 8.250 nan 0.000 0.495 157 K N 1.191 121.570 120.400 -0.036 0.000 2.358 157 K HA 0.221 4.541 4.320 0.001 0.000 0.260 157 K C -0.337 176.230 176.600 -0.055 0.000 0.956 157 K CA -0.168 56.078 56.287 -0.067 0.000 0.834 157 K CB 1.161 33.590 32.500 -0.118 0.000 1.102 157 K HN 0.903 nan 8.250 nan 0.000 0.431 158 G N 4.942 113.715 108.800 -0.044 0.000 2.395 158 G HA2 -0.298 3.663 3.960 0.001 0.000 0.292 158 G HA3 -0.298 3.663 3.960 0.001 0.000 0.292 158 G C -0.041 174.845 174.900 -0.023 0.000 0.953 158 G CA 0.708 45.788 45.100 -0.035 0.000 1.207 158 G HN 1.032 nan 8.290 nan 0.000 0.503 159 N N -2.083 116.609 118.700 -0.013 0.000 2.725 159 N HA -0.209 4.532 4.740 0.001 0.000 0.249 159 N C 0.126 175.649 175.510 0.021 0.000 1.103 159 N CA 1.832 54.885 53.050 0.004 0.000 0.707 159 N CB -1.178 37.308 38.487 -0.002 0.000 1.043 159 N HN 1.131 nan 8.380 nan 0.000 0.553 160 S N -0.378 115.335 115.700 0.022 0.000 2.575 160 S HA 0.510 4.981 4.470 0.001 0.000 0.278 160 S C -1.526 173.108 174.600 0.057 0.000 1.139 160 S CA -0.645 57.574 58.200 0.031 0.000 0.954 160 S CB 1.255 64.442 63.200 -0.022 0.000 1.054 160 S HN 0.279 nan 8.310 nan 0.000 0.483 161 Y N 5.592 125.895 120.300 0.004 0.000 2.681 161 Y HA 0.453 5.003 4.550 0.001 0.000 0.347 161 Y C -2.636 173.310 175.900 0.076 0.000 1.029 161 Y CA -1.924 56.213 58.100 0.062 0.000 1.279 161 Y CB 1.078 39.629 38.460 0.151 0.000 1.096 161 Y HN 0.490 nan 8.280 nan 0.000 0.580 162 P HA 0.039 nan 4.420 nan 0.000 0.272 162 P C -1.052 176.389 177.300 0.234 0.000 1.230 162 P CA -0.436 62.715 63.100 0.086 0.000 0.788 162 P CB 0.701 32.364 31.700 -0.062 0.000 0.949 163 K N 2.484 122.994 120.400 0.183 0.000 2.436 163 K HA 0.113 4.434 4.320 0.001 0.000 0.282 163 K C -0.318 176.378 176.600 0.160 0.000 1.044 163 K CA -0.292 56.094 56.287 0.165 0.000 1.028 163 K CB -0.520 32.060 32.500 0.133 0.000 0.919 163 K HN 0.300 nan 8.250 nan 0.000 0.474 164 L N 1.497 122.801 121.223 0.135 0.000 2.360 164 L HA 0.610 4.950 4.340 0.001 0.000 0.271 164 L C -0.388 176.532 176.870 0.084 0.000 1.057 164 L CA -0.219 54.688 54.840 0.111 0.000 0.803 164 L CB 1.905 43.920 42.059 -0.073 0.000 1.207 164 L HN 0.477 nan 8.230 nan 0.000 0.445 165 S N 1.132 116.882 115.700 0.084 0.000 2.750 165 S HA 0.691 5.161 4.470 0.001 0.000 0.276 165 S C -1.074 173.540 174.600 0.024 0.000 1.165 165 S CA -0.623 57.618 58.200 0.069 0.000 1.047 165 S CB 0.455 63.691 63.200 0.060 0.000 1.056 165 S HN 0.792 nan 8.310 nan 0.000 0.481 166 K N 2.219 122.639 120.400 0.034 0.000 2.443 166 K HA 0.762 5.083 4.320 0.001 0.000 0.252 166 K C -1.157 175.521 176.600 0.131 0.000 0.933 166 K CA -0.293 55.934 56.287 -0.101 0.000 0.792 166 K CB 1.941 34.138 32.500 -0.505 0.000 1.185 166 K HN 0.498 nan 8.250 nan 0.000 0.425 167 S N 1.955 117.774 115.700 0.198 0.000 2.599 167 S HA 0.578 5.049 4.470 0.001 0.000 0.294 167 S C -1.863 173.021 174.600 0.473 0.000 1.094 167 S CA -0.654 57.743 58.200 0.329 0.000 0.931 167 S CB 1.049 64.346 63.200 0.163 0.000 1.093 167 S HN 0.498 nan 8.310 nan 0.000 0.488 168 Y N 0.987 121.452 120.300 0.274 0.000 2.433 168 Y HA 0.607 5.157 4.550 0.001 0.000 0.337 168 Y C -1.637 174.321 175.900 0.096 0.000 1.026 168 Y CA -0.814 57.383 58.100 0.161 0.000 1.037 168 Y CB 0.867 39.348 38.460 0.035 0.000 1.245 168 Y HN 0.414 nan 8.280 nan 0.000 0.443 169 V N 5.815 125.265 119.914 -0.775 0.000 2.398 169 V HA 0.273 4.394 4.120 0.001 0.000 0.286 169 V C -0.341 175.131 176.094 -1.037 0.000 1.026 169 V CA -0.940 60.974 62.300 -0.642 0.000 0.868 169 V CB 1.356 32.999 31.823 -0.300 0.000 0.982 169 V HN 0.767 nan 8.190 nan 0.000 0.443 170 N N 4.653 122.984 118.700 -0.615 0.000 2.401 170 N HA 0.171 4.912 4.740 0.001 0.000 0.255 170 N C 0.337 175.752 175.510 -0.158 0.000 1.110 170 N CA -0.223 52.637 53.050 -0.317 0.000 0.949 170 N CB 0.386 38.865 38.487 -0.013 0.000 1.110 170 N HN 0.714 nan 8.380 nan 0.000 0.490 171 N N 3.071 121.693 118.700 -0.130 0.000 2.291 171 N HA 0.066 4.806 4.740 0.001 0.000 0.244 171 N C -0.047 175.424 175.510 -0.064 0.000 1.216 171 N CA -0.335 52.665 53.050 -0.084 0.000 0.879 171 N CB 0.597 39.032 38.487 -0.087 0.000 1.167 171 N HN 0.359 nan 8.380 nan 0.000 0.515 172 K N 0.825 121.194 120.400 -0.053 0.000 2.525 172 K HA 0.062 4.382 4.320 0.001 0.000 0.192 172 K C 1.107 177.699 176.600 -0.013 0.000 1.029 172 K CA 0.429 56.680 56.287 -0.060 0.000 1.029 172 K CB -0.358 32.101 32.500 -0.070 0.000 0.814 172 K HN 0.445 nan 8.250 nan 0.000 0.503 173 G N 2.629 111.427 108.800 -0.003 0.000 2.179 173 G HA2 -0.335 3.625 3.960 0.001 0.000 0.257 173 G HA3 -0.335 3.625 3.960 0.001 0.000 0.257 173 G C -0.041 174.878 174.900 0.031 0.000 1.010 173 G CA 1.325 46.430 45.100 0.010 0.000 0.736 173 G HN 0.481 nan 8.290 nan 0.000 0.513 174 K N -1.391 119.040 120.400 0.052 0.000 2.617 174 K HA 0.536 4.856 4.320 0.001 0.000 0.293 174 K C -0.607 176.060 176.600 0.111 0.000 1.034 174 K CA -1.127 55.206 56.287 0.077 0.000 0.884 174 K CB 1.064 33.613 32.500 0.082 0.000 1.541 174 K HN 0.083 nan 8.250 nan 0.000 0.409 175 E N 0.699 120.976 120.200 0.129 0.000 2.442 175 E HA 0.146 4.497 4.350 0.001 0.000 0.262 175 E C -0.784 175.940 176.600 0.207 0.000 1.004 175 E CA -0.192 56.306 56.400 0.164 0.000 0.928 175 E CB 1.013 30.814 29.700 0.168 0.000 0.937 175 E HN 0.248 nan 8.360 nan 0.000 0.446 176 V N 4.132 124.191 119.914 0.241 0.000 2.407 176 V HA 0.132 4.252 4.120 0.001 0.000 0.291 176 V C -0.704 175.562 176.094 0.286 0.000 1.018 176 V CA -0.809 61.669 62.300 0.295 0.000 0.842 176 V CB 1.442 33.490 31.823 0.375 0.000 0.996 176 V HN 0.457 nan 8.190 nan 0.000 0.426 177 L N 7.692 129.087 121.223 0.286 0.000 2.315 177 L HA 0.515 4.855 4.340 0.001 0.000 0.283 177 L C -0.351 176.687 176.870 0.280 0.000 1.089 177 L CA 0.590 55.610 54.840 0.300 0.000 0.833 177 L CB 1.002 43.208 42.059 0.246 0.000 1.170 177 L HN 0.441 nan 8.230 nan 0.000 0.442 178 V N 6.835 126.944 119.914 0.324 0.000 2.417 178 V HA 0.482 4.602 4.120 0.001 0.000 0.291 178 V C -0.005 176.375 176.094 0.476 0.000 1.024 178 V CA -0.538 61.948 62.300 0.309 0.000 0.861 178 V CB 1.501 33.524 31.823 0.334 0.000 0.985 178 V HN 0.611 nan 8.190 nan 0.000 0.436 179 L N 4.851 126.298 121.223 0.374 0.000 2.333 179 L HA 0.862 5.202 4.340 0.001 0.000 0.269 179 L C -0.541 176.589 176.870 0.433 0.000 1.010 179 L CA -0.105 54.935 54.840 0.334 0.000 0.818 179 L CB 1.896 44.046 42.059 0.151 0.000 1.306 179 L HN 0.893 nan 8.230 nan 0.000 0.430 180 W N 0.803 122.157 121.300 0.090 0.000 2.937 180 W HA 0.842 5.502 4.660 0.001 0.000 0.360 180 W C -0.995 175.526 176.519 0.004 0.000 1.215 180 W CA -0.969 56.398 57.345 0.037 0.000 1.183 180 W CB 0.890 30.417 29.460 0.112 0.000 1.458 180 W HN 0.642 nan 8.180 nan 0.000 0.574 181 G N 0.040 108.917 108.800 0.128 0.000 2.680 181 G HA2 0.683 4.643 3.960 0.001 0.000 0.290 181 G HA3 0.683 4.643 3.960 0.001 0.000 0.290 181 G C -2.436 172.398 174.900 -0.111 0.000 1.355 181 G CA -1.108 43.898 45.100 -0.155 0.000 0.903 181 G HN 0.833 nan 8.290 nan 0.000 0.474 182 V N 1.155 120.934 119.914 -0.225 0.000 2.525 182 V HA 0.353 4.474 4.120 0.001 0.000 0.299 182 V C -0.419 175.465 176.094 -0.351 0.000 1.034 182 V CA -0.826 61.313 62.300 -0.268 0.000 0.863 182 V CB 1.305 32.995 31.823 -0.221 0.000 0.999 182 V HN 0.876 nan 8.190 nan 0.000 0.423 183 H N 5.071 123.825 119.070 -0.527 0.000 2.511 183 H HA 0.455 5.011 4.556 0.001 0.000 0.346 183 H C -1.076 173.938 175.328 -0.522 0.000 1.128 183 H CA -0.518 55.246 56.048 -0.475 0.000 1.342 183 H CB 1.038 30.574 29.762 -0.377 0.000 1.470 183 H HN 0.677 nan 8.280 nan 0.000 0.546 184 H N 5.039 123.671 119.070 -0.729 0.000 2.854 184 H HA 0.213 4.770 4.556 0.001 0.000 0.275 184 H C -2.508 172.533 175.328 -0.478 0.000 1.198 184 H CA -1.692 54.094 56.048 -0.436 0.000 1.489 184 H CB 1.394 31.051 29.762 -0.176 0.000 1.519 184 H HN 0.513 nan 8.280 nan 0.000 0.503 185 P HA -0.013 nan 4.420 nan 0.000 0.269 185 P C -1.604 175.737 177.300 0.068 0.000 1.215 185 P CA -1.049 62.052 63.100 0.001 0.000 0.780 185 P CB 0.971 32.754 31.700 0.138 0.000 0.898 186 P HA -0.042 nan 4.420 nan 0.000 0.227 186 P C 0.073 177.416 177.300 0.071 0.000 1.161 186 P CA 1.288 64.442 63.100 0.090 0.000 0.788 186 P CB 0.208 31.968 31.700 0.101 0.000 0.822 187 T N -4.381 110.217 114.554 0.072 0.000 2.883 187 T HA 0.351 4.701 4.350 0.001 0.000 0.301 187 T C 1.036 175.770 174.700 0.057 0.000 1.158 187 T CA -0.094 62.040 62.100 0.057 0.000 1.007 187 T CB 1.424 70.321 68.868 0.048 0.000 1.186 187 T HN -0.085 nan 8.240 nan 0.000 0.499 188 S N 0.809 116.537 115.700 0.047 0.000 2.442 188 S HA -0.098 4.372 4.470 0.001 0.000 0.236 188 S C 1.757 176.380 174.600 0.039 0.000 1.007 188 S CA 1.404 59.631 58.200 0.046 0.000 0.965 188 S CB -1.199 62.025 63.200 0.039 0.000 0.773 188 S HN 0.800 nan 8.310 nan 0.000 0.504 189 T N 2.645 117.218 114.554 0.032 0.000 2.701 189 T HA -0.082 4.268 4.350 0.001 0.000 0.263 189 T C 1.421 176.130 174.700 0.014 0.000 1.040 189 T CA 1.541 63.653 62.100 0.020 0.000 1.147 189 T CB -0.577 68.301 68.868 0.017 0.000 0.865 189 T HN 0.458 nan 8.240 nan 0.000 0.426 190 D N 0.868 121.284 120.400 0.027 0.000 2.144 190 D HA -0.105 4.535 4.640 0.001 0.000 0.199 190 D C 2.257 178.558 176.300 0.002 0.000 0.984 190 D CA 0.961 54.972 54.000 0.020 0.000 0.834 190 D CB -0.343 40.499 40.800 0.071 0.000 0.955 190 D HN 0.295 nan 8.370 nan 0.000 0.465 191 Q N 1.151 120.984 119.800 0.053 0.000 2.135 191 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 191 Q C 1.955 177.985 176.000 0.051 0.000 0.981 191 Q CA 1.636 57.503 55.803 0.107 0.000 0.856 191 Q CB -0.273 28.534 28.738 0.116 0.000 0.902 191 Q HN 0.358 nan 8.270 nan 0.000 0.425 192 Q N -1.031 118.779 119.800 0.016 0.000 2.212 192 Q HA -0.061 4.279 4.340 0.001 0.000 0.199 192 Q C 1.319 177.293 176.000 -0.044 0.000 0.950 192 Q CA 1.108 56.913 55.803 0.004 0.000 0.863 192 Q CB 0.093 28.838 28.738 0.012 0.000 0.944 192 Q HN 0.494 nan 8.270 nan 0.000 0.465 193 N N 0.437 119.092 118.700 -0.075 0.000 2.188 193 N HA -0.135 4.605 4.740 0.001 0.000 0.184 193 N C 1.752 177.145 175.510 -0.196 0.000 1.018 193 N CA 1.065 54.051 53.050 -0.106 0.000 0.858 193 N CB -0.171 38.259 38.487 -0.095 0.000 0.989 193 N HN 0.288 nan 8.380 nan 0.000 0.426 194 L N -0.991 120.023 121.223 -0.350 0.000 2.127 194 L HA -0.014 4.326 4.340 0.001 0.000 0.203 194 L C 0.983 177.442 176.870 -0.684 0.000 1.080 194 L CA 1.002 55.420 54.840 -0.704 0.000 0.768 194 L CB -0.166 41.156 42.059 -1.228 0.000 0.924 194 L HN 0.143 nan 8.230 nan 0.000 0.444 195 Y N -2.639 117.655 120.300 -0.010 0.000 2.626 195 Y HA 0.207 4.758 4.550 0.001 0.000 0.248 195 Y C 1.243 177.118 175.900 -0.041 0.000 1.147 195 Y CA -0.565 57.485 58.100 -0.083 0.000 1.219 195 Y CB 0.478 38.735 38.460 -0.339 0.000 1.279 195 Y HN -0.022 nan 8.280 nan 0.000 0.541 196 Q N -0.482 119.369 119.800 0.085 0.000 1.970 196 Q HA -0.291 4.049 4.340 0.001 0.000 0.173 196 Q C -0.510 175.531 176.000 0.068 0.000 2.933 196 Q CA 1.979 57.827 55.803 0.075 0.000 0.186 196 Q CB -1.575 27.227 28.738 0.108 0.000 0.204 196 Q HN 0.575 nan 8.270 nan 0.000 0.365 197 N N 1.241 119.981 118.700 0.066 0.000 2.434 197 N HA 0.304 5.045 4.740 0.001 0.000 0.268 197 N C 0.793 176.327 175.510 0.040 0.000 1.256 197 N CA 0.772 53.847 53.050 0.043 0.000 0.914 197 N CB 0.740 39.236 38.487 0.015 0.000 1.088 197 N HN 0.488 nan 8.380 nan 0.000 0.478 198 A N 2.576 125.423 122.820 0.044 0.000 1.898 198 A HA -0.101 4.220 4.320 0.001 0.000 0.216 198 A C 0.425 178.035 177.584 0.042 0.000 1.181 198 A CA 1.097 53.161 52.037 0.045 0.000 0.620 198 A CB 0.125 19.149 19.000 0.040 0.000 0.819 198 A HN 0.581 nan 8.150 nan 0.000 0.442 199 D N 0.147 120.574 120.400 0.045 0.000 2.483 199 D HA 0.541 5.182 4.640 0.001 0.000 0.281 199 D C -0.049 176.297 176.300 0.077 0.000 1.174 199 D CA 0.216 54.249 54.000 0.056 0.000 0.938 199 D CB 0.768 41.602 40.800 0.058 0.000 1.002 199 D HN 0.378 nan 8.370 nan 0.000 0.501 200 A N 1.562 124.396 122.820 0.024 0.000 2.240 200 A HA 0.731 5.051 4.320 0.001 0.000 0.292 200 A C -0.600 177.025 177.584 0.070 0.000 1.121 200 A CA -0.351 51.665 52.037 -0.035 0.000 0.851 200 A CB 0.599 19.456 19.000 -0.238 0.000 1.167 200 A HN 0.463 nan 8.150 nan 0.000 0.503 201 Y N -3.832 116.425 120.300 -0.072 0.000 2.641 201 Y HA 0.622 5.173 4.550 0.001 0.000 0.333 201 Y C -1.461 174.431 175.900 -0.013 0.000 1.174 201 Y CA -1.355 56.731 58.100 -0.024 0.000 1.057 201 Y CB 0.661 39.122 38.460 0.001 0.000 1.322 201 Y HN 0.459 nan 8.280 nan 0.000 0.457 202 V N 2.219 122.196 119.914 0.105 0.000 2.604 202 V HA 0.714 4.835 4.120 0.001 0.000 0.305 202 V C -0.759 175.543 176.094 0.348 0.000 1.043 202 V CA -0.545 61.792 62.300 0.061 0.000 0.888 202 V CB 1.748 33.573 31.823 0.003 0.000 0.995 202 V HN 0.849 nan 8.190 nan 0.000 0.429 203 S N 3.335 119.177 115.700 0.237 0.000 2.594 203 S HA 0.817 5.288 4.470 0.001 0.000 0.296 203 S C -1.192 173.424 174.600 0.027 0.000 1.124 203 S CA -0.414 57.918 58.200 0.221 0.000 1.011 203 S CB 1.534 64.889 63.200 0.258 0.000 1.016 203 S HN 0.488 nan 8.310 nan 0.000 0.485 204 V N 3.547 123.465 119.914 0.006 0.000 2.588 204 V HA 0.922 5.043 4.120 0.001 0.000 0.304 204 V C 0.511 176.561 176.094 -0.074 0.000 1.042 204 V CA -0.328 61.781 62.300 -0.319 0.000 0.877 204 V CB 1.604 33.066 31.823 -0.603 0.000 0.996 204 V HN 1.025 nan 8.190 nan 0.000 0.425 205 G N 2.164 110.867 108.800 -0.161 0.000 2.718 205 G HA2 0.778 4.739 3.960 0.001 0.000 0.295 205 G HA3 0.778 4.739 3.960 0.001 0.000 0.295 205 G C -0.815 174.080 174.900 -0.007 0.000 1.421 205 G CA 0.170 45.272 45.100 0.003 0.000 0.902 205 G HN 1.026 nan 8.290 nan 0.000 0.501 206 S N -1.016 114.724 115.700 0.068 0.000 2.998 206 S HA 0.627 5.097 4.470 0.001 0.000 0.321 206 S C 1.103 175.736 174.600 0.055 0.000 1.171 206 S CA 0.338 58.573 58.200 0.058 0.000 0.882 206 S CB 1.047 64.301 63.200 0.090 0.000 1.301 206 S HN 0.585 nan 8.310 nan 0.000 0.629 207 S N 0.678 116.410 115.700 0.052 0.000 2.428 207 S HA 0.103 4.574 4.470 0.001 0.000 0.230 207 S C 1.204 175.830 174.600 0.043 0.000 1.014 207 S CA 0.979 59.202 58.200 0.038 0.000 0.957 207 S CB -0.367 62.854 63.200 0.034 0.000 0.784 207 S HN 0.634 nan 8.310 nan 0.000 0.499 208 K N -1.157 119.287 120.400 0.074 0.000 2.474 208 K HA 0.204 4.525 4.320 0.001 0.000 0.204 208 K C -0.294 176.361 176.600 0.092 0.000 1.220 208 K CA -0.111 56.219 56.287 0.072 0.000 0.966 208 K CB 0.520 33.071 32.500 0.084 0.000 1.049 208 K HN 0.268 nan 8.250 nan 0.000 0.554 209 Y N 1.885 122.186 120.300 0.002 0.000 2.334 209 Y HA 0.373 4.923 4.550 0.001 0.000 0.328 209 Y C -0.929 174.954 175.900 -0.027 0.000 1.130 209 Y CA -0.720 57.380 58.100 -0.000 0.000 1.163 209 Y CB 1.137 39.614 38.460 0.028 0.000 1.207 209 Y HN -0.094 nan 8.280 nan 0.000 0.471 210 N N 4.639 123.037 118.700 -0.503 0.000 2.752 210 N HA 0.291 5.032 4.740 0.001 0.000 0.268 210 N C -2.040 173.200 175.510 -0.450 0.000 1.190 210 N CA -0.632 52.237 53.050 -0.303 0.000 0.897 210 N CB 0.906 39.286 38.487 -0.178 0.000 1.515 210 N HN 0.816 nan 8.380 nan 0.000 0.567 211 R N 2.092 122.402 120.500 -0.317 0.000 2.626 211 R HA 0.522 4.863 4.340 0.001 0.000 0.274 211 R C -1.481 174.593 176.300 -0.377 0.000 1.031 211 R CA -0.734 55.125 56.100 -0.402 0.000 0.898 211 R CB 1.551 31.569 30.300 -0.469 0.000 1.222 211 R HN 0.520 nan 8.270 nan 0.000 0.455 212 R N 3.533 123.713 120.500 -0.533 0.000 2.637 212 R HA 0.471 4.812 4.340 0.001 0.000 0.291 212 R C -1.488 174.464 176.300 -0.580 0.000 0.963 212 R CA -0.414 55.484 56.100 -0.337 0.000 0.901 212 R CB 0.925 31.126 30.300 -0.165 0.000 1.160 212 R HN 0.381 nan 8.270 nan 0.000 0.457 213 F N 0.602 120.575 119.950 0.037 0.000 2.532 213 F HA 0.418 4.946 4.527 0.001 0.000 0.321 213 F C 0.173 176.012 175.800 0.065 0.000 1.089 213 F CA -0.680 57.341 58.000 0.035 0.000 0.926 213 F CB 2.535 41.532 39.000 -0.005 0.000 1.168 213 F HN 0.246 nan 8.300 nan 0.000 0.459 214 T N 3.237 117.935 114.554 0.241 0.000 2.841 214 T HA 0.467 4.817 4.350 0.001 0.000 0.283 214 T C -2.713 172.101 174.700 0.190 0.000 1.000 214 T CA -1.632 60.569 62.100 0.170 0.000 0.977 214 T CB 1.852 70.788 68.868 0.114 0.000 0.979 214 T HN 0.151 nan 8.240 nan 0.000 0.446 215 P HA 0.167 nan 4.420 nan 0.000 0.268 215 P C -0.621 176.816 177.300 0.228 0.000 1.204 215 P CA -0.116 63.036 63.100 0.085 0.000 0.768 215 P CB 0.406 32.089 31.700 -0.027 0.000 0.842 216 E N 2.809 123.276 120.200 0.445 0.000 2.256 216 E HA 0.254 4.605 4.350 0.001 0.000 0.243 216 E C -0.538 176.145 176.600 0.137 0.000 0.925 216 E CA -0.648 55.858 56.400 0.177 0.000 0.748 216 E CB 0.409 30.112 29.700 0.005 0.000 1.206 216 E HN 0.301 nan 8.360 nan 0.000 0.428 217 I N 2.795 123.424 120.570 0.099 0.000 2.471 217 I HA 0.328 4.498 4.170 0.001 0.000 0.286 217 I C 0.235 176.384 176.117 0.054 0.000 1.079 217 I CA 0.397 61.743 61.300 0.076 0.000 1.398 217 I CB 0.902 38.942 38.000 0.066 0.000 1.403 217 I HN 0.528 nan 8.210 nan 0.000 0.530 218 A N 4.832 127.683 122.820 0.052 0.000 2.586 218 A HA 0.770 5.091 4.320 0.001 0.000 0.298 218 A C -1.220 176.392 177.584 0.047 0.000 1.013 218 A CA -0.511 51.551 52.037 0.041 0.000 0.707 218 A CB 0.215 19.232 19.000 0.028 0.000 1.276 218 A HN 0.867 nan 8.150 nan 0.000 0.414 219 A N 1.602 124.448 122.820 0.043 0.000 2.320 219 A HA 0.728 5.049 4.320 0.001 0.000 0.287 219 A C 0.367 177.975 177.584 0.039 0.000 1.181 219 A CA -0.221 51.844 52.037 0.046 0.000 0.831 219 A CB 0.159 19.184 19.000 0.041 0.000 1.102 219 A HN 0.775 nan 8.150 nan 0.000 0.513 220 R N 2.231 122.758 120.500 0.045 0.000 2.832 220 R HA 0.505 4.846 4.340 0.001 0.000 0.271 220 R C -2.829 173.493 176.300 0.035 0.000 0.996 220 R CA -2.089 54.033 56.100 0.036 0.000 0.977 220 R CB 0.610 30.933 30.300 0.039 0.000 1.168 220 R HN 0.396 nan 8.270 nan 0.000 0.482 221 P HA -0.097 nan 4.420 nan 0.000 0.261 221 P C -0.803 176.513 177.300 0.026 0.000 1.173 221 P CA 0.512 63.627 63.100 0.024 0.000 0.760 221 P CB 0.385 32.097 31.700 0.020 0.000 0.783 222 K N 1.726 122.139 120.400 0.022 0.000 2.401 222 K HA 0.268 4.589 4.320 0.001 0.000 0.278 222 K C -0.452 176.153 176.600 0.008 0.000 1.018 222 K CA -0.092 56.205 56.287 0.017 0.000 0.981 222 K CB 0.441 32.949 32.500 0.013 0.000 0.933 222 K HN 0.183 nan 8.250 nan 0.000 0.477 223 V N 4.471 124.384 119.914 -0.002 0.000 2.569 223 V HA 0.235 4.356 4.120 0.001 0.000 0.301 223 V C 0.013 176.083 176.094 -0.040 0.000 1.044 223 V CA -0.848 61.447 62.300 -0.008 0.000 0.874 223 V CB 1.410 33.238 31.823 0.009 0.000 1.002 223 V HN 0.855 nan 8.190 nan 0.000 0.424 224 R N 3.455 123.935 120.500 -0.034 0.000 3.416 224 R HA -0.233 4.108 4.340 0.001 0.000 0.263 224 R C 1.227 177.488 176.300 -0.066 0.000 1.053 224 R CA 0.721 56.792 56.100 -0.049 0.000 0.705 224 R CB -1.738 28.521 30.300 -0.067 0.000 1.124 224 R HN 1.681 nan 8.270 nan 0.000 0.444 225 G N -0.952 107.825 108.800 -0.039 0.000 2.184 225 G HA2 -0.342 3.619 3.960 0.001 0.000 0.264 225 G HA3 -0.342 3.619 3.960 0.001 0.000 0.264 225 G C 0.019 174.901 174.900 -0.030 0.000 0.975 225 G CA 0.712 45.795 45.100 -0.028 0.000 0.642 225 G HN 0.373 nan 8.290 nan 0.000 0.536 226 Q N -0.343 119.416 119.800 -0.068 0.000 2.278 226 Q HA 0.729 5.069 4.340 0.001 0.000 0.257 226 Q C 0.924 176.944 176.000 0.034 0.000 0.928 226 Q CA 0.134 55.911 55.803 -0.043 0.000 0.932 226 Q CB 1.563 30.156 28.738 -0.242 0.000 1.221 226 Q HN 0.559 nan 8.270 nan 0.000 0.434 227 A N 2.325 125.195 122.820 0.083 0.000 2.195 227 A HA 0.316 4.637 4.320 0.001 0.000 0.210 227 A C 0.982 178.639 177.584 0.121 0.000 1.165 227 A CA 0.727 52.814 52.037 0.084 0.000 0.806 227 A CB 0.170 19.214 19.000 0.074 0.000 0.847 227 A HN 0.654 nan 8.150 nan 0.000 0.482 228 G N -0.664 108.254 108.800 0.197 0.000 2.537 228 G HA2 0.562 4.522 3.960 0.001 0.000 0.297 228 G HA3 0.562 4.522 3.960 0.001 0.000 0.297 228 G C -0.307 174.777 174.900 0.308 0.000 1.310 228 G CA -0.578 44.666 45.100 0.239 0.000 1.027 228 G HN 0.173 nan 8.290 nan 0.000 0.505 229 R N -1.095 119.572 120.500 0.279 0.000 2.808 229 R HA 0.533 4.874 4.340 0.001 0.000 0.272 229 R C -1.223 175.207 176.300 0.217 0.000 0.995 229 R CA -0.870 55.401 56.100 0.286 0.000 0.917 229 R CB 2.003 32.368 30.300 0.109 0.000 1.217 229 R HN 0.565 nan 8.270 nan 0.000 0.471 230 M N 2.181 121.843 119.600 0.103 0.000 2.124 230 M HA 0.382 4.863 4.480 0.001 0.000 0.280 230 M C -1.430 174.558 176.300 -0.521 0.000 0.954 230 M CA -0.569 54.581 55.300 -0.251 0.000 0.958 230 M CB 1.397 33.664 32.600 -0.555 0.000 1.611 230 M HN 0.351 nan 8.290 nan 0.000 0.449 231 N N 3.625 122.081 118.700 -0.405 0.000 2.498 231 N HA 0.383 5.124 4.740 0.001 0.000 0.287 231 N C -1.781 173.181 175.510 -0.912 0.000 1.097 231 N CA 0.050 52.790 53.050 -0.515 0.000 0.973 231 N CB 0.928 39.333 38.487 -0.136 0.000 1.153 231 N HN 0.487 nan 8.380 nan 0.000 0.472 232 Y N 1.190 121.083 120.300 -0.679 0.000 2.360 232 Y HA 0.431 4.981 4.550 0.001 0.000 0.337 232 Y C -0.388 174.803 175.900 -1.181 0.000 1.039 232 Y CA -0.662 56.894 58.100 -0.907 0.000 1.109 232 Y CB 0.967 38.680 38.460 -1.246 0.000 1.201 232 Y HN 0.395 nan 8.280 nan 0.000 0.458 233 Y N 1.596 121.412 120.300 -0.806 0.000 2.605 233 Y HA 0.561 5.112 4.550 0.001 0.000 0.343 233 Y C -0.581 174.792 175.900 -0.879 0.000 1.036 233 Y CA -1.738 55.806 58.100 -0.927 0.000 1.065 233 Y CB 2.028 39.620 38.460 -1.447 0.000 1.288 233 Y HN 0.690 nan 8.280 nan 0.000 0.481 234 W N -0.656 120.327 121.300 -0.529 0.000 3.025 234 W HA 0.743 5.403 4.660 0.001 0.000 0.343 234 W C -2.022 174.503 176.519 0.009 0.000 1.246 234 W CA -1.007 56.230 57.345 -0.181 0.000 1.178 234 W CB 1.533 31.010 29.460 0.028 0.000 1.463 234 W HN 0.626 nan 8.180 nan 0.000 0.578 235 T N 0.994 115.759 114.554 0.352 0.000 2.830 235 T HA 0.480 4.831 4.350 0.001 0.000 0.322 235 T C -1.879 173.054 174.700 0.388 0.000 1.501 235 T CA -0.652 61.517 62.100 0.114 0.000 1.036 235 T CB 1.320 70.089 68.868 -0.166 0.000 1.379 235 T HN 0.453 nan 8.240 nan 0.000 0.493 236 L N 3.838 125.266 121.223 0.341 0.000 2.283 236 L HA 0.512 4.853 4.340 0.001 0.000 0.281 236 L C -0.362 176.648 176.870 0.233 0.000 1.033 236 L CA -0.905 54.132 54.840 0.328 0.000 0.848 236 L CB 1.120 43.385 42.059 0.343 0.000 1.226 236 L HN 0.458 nan 8.230 nan 0.000 0.429 237 L N 4.136 125.495 121.223 0.228 0.000 2.361 237 L HA 0.181 4.521 4.340 0.001 0.000 0.278 237 L C 0.429 177.400 176.870 0.168 0.000 1.113 237 L CA 0.370 55.324 54.840 0.190 0.000 0.849 237 L CB 0.458 42.652 42.059 0.225 0.000 1.155 237 L HN 0.479 nan 8.230 nan 0.000 0.452 238 E N 6.099 126.376 120.200 0.129 0.000 2.392 238 E HA 0.206 4.556 4.350 0.001 0.000 0.259 238 E C -2.234 174.414 176.600 0.079 0.000 1.108 238 E CA -1.714 54.748 56.400 0.104 0.000 0.916 238 E CB 0.115 29.866 29.700 0.084 0.000 0.989 238 E HN 0.506 nan 8.360 nan 0.000 0.432 239 P HA -0.066 nan 4.420 nan 0.000 0.262 239 P C 0.551 177.859 177.300 0.013 0.000 1.182 239 P CA 1.127 64.249 63.100 0.038 0.000 0.761 239 P CB 0.421 32.142 31.700 0.035 0.000 0.795 240 G N 1.802 110.591 108.800 -0.017 0.000 2.267 240 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 240 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 240 G C 0.398 175.276 174.900 -0.037 0.000 0.998 240 G CA 0.280 45.359 45.100 -0.035 0.000 0.620 240 G HN 0.602 nan 8.290 nan 0.000 0.529 241 D N 0.540 120.932 120.400 -0.013 0.000 2.377 241 D HA 0.627 5.267 4.640 0.001 0.000 0.245 241 D C 0.343 176.625 176.300 -0.031 0.000 1.196 241 D CA 0.625 54.623 54.000 -0.003 0.000 0.962 241 D CB 0.820 41.642 40.800 0.036 0.000 1.127 241 D HN 0.083 nan 8.370 nan 0.000 0.471 242 T N 1.176 115.724 114.554 -0.009 0.000 2.841 242 T HA 0.493 4.843 4.350 0.001 0.000 0.283 242 T C -0.423 174.303 174.700 0.043 0.000 1.000 242 T CA -0.546 61.548 62.100 -0.010 0.000 0.977 242 T CB 0.896 69.755 68.868 -0.015 0.000 0.979 242 T HN 0.306 nan 8.240 nan 0.000 0.446 243 I N 2.194 122.825 120.570 0.102 0.000 2.433 243 I HA 0.546 4.716 4.170 0.001 0.000 0.292 243 I C -0.777 175.413 176.117 0.123 0.000 1.001 243 I CA -0.264 61.082 61.300 0.077 0.000 1.119 243 I CB 1.478 39.549 38.000 0.119 0.000 1.289 243 I HN 0.525 nan 8.210 nan 0.000 0.438 244 T N 7.180 121.715 114.554 -0.032 0.000 2.824 244 T HA 0.517 4.868 4.350 0.001 0.000 0.282 244 T C -0.904 173.701 174.700 -0.159 0.000 0.993 244 T CA -0.170 61.948 62.100 0.030 0.000 0.967 244 T CB 0.762 69.644 68.868 0.022 0.000 0.960 244 T HN 0.212 nan 8.240 nan 0.000 0.441 245 F N 2.038 121.984 119.950 -0.006 0.000 2.458 245 F HA 0.530 5.058 4.527 0.001 0.000 0.336 245 F C 0.617 176.391 175.800 -0.043 0.000 1.114 245 F CA -0.887 57.065 58.000 -0.080 0.000 0.987 245 F CB 1.577 40.505 39.000 -0.120 0.000 1.130 245 F HN 0.464 nan 8.300 nan 0.000 0.458 246 E N 2.363 122.623 120.200 0.099 0.000 2.256 246 E HA 0.814 5.164 4.350 0.001 0.000 0.268 246 E C -1.733 174.850 176.600 -0.028 0.000 0.877 246 E CA -0.754 55.691 56.400 0.075 0.000 0.757 246 E CB 1.836 31.612 29.700 0.126 0.000 1.183 246 E HN 0.764 nan 8.360 nan 0.000 0.418 247 A N 2.050 124.800 122.820 -0.118 0.000 2.604 247 A HA 0.482 4.802 4.320 0.001 0.000 0.295 247 A C -0.325 177.131 177.584 -0.214 0.000 1.067 247 A CA -0.446 51.406 52.037 -0.308 0.000 0.683 247 A CB 1.683 20.569 19.000 -0.189 0.000 1.281 247 A HN 0.586 nan 8.150 nan 0.000 0.407 248 T N -1.512 112.779 114.554 -0.439 0.000 3.266 248 T HA 0.598 4.948 4.350 0.001 0.000 0.278 248 T C 0.584 174.940 174.700 -0.574 0.000 1.010 248 T CA 0.469 62.458 62.100 -0.185 0.000 0.909 248 T CB -0.322 68.435 68.868 -0.186 0.000 1.122 248 T HN 2.537 nan 8.240 nan 0.000 0.536 249 G N 1.242 109.511 108.800 -0.885 0.000 2.339 249 G HA2 0.200 4.161 3.960 0.001 0.000 0.381 249 G HA3 0.200 4.161 3.960 0.001 0.000 0.381 249 G C -0.212 174.069 174.900 -1.033 0.000 1.400 249 G CA -0.353 43.889 45.100 -1.429 0.000 1.002 249 G HN 0.127 nan 8.290 nan 0.000 0.633 250 N N -2.324 115.373 118.700 -1.672 0.000 2.857 250 N HA -0.219 4.522 4.740 0.001 0.000 0.242 250 N C 0.477 175.682 175.510 -0.508 0.000 0.983 250 N CA 1.459 53.839 53.050 -1.116 0.000 0.934 250 N CB -0.653 37.377 38.487 -0.761 0.000 1.115 250 N HN 1.150 nan 8.380 nan 0.000 0.593 251 L N 1.516 122.516 121.223 -0.371 0.000 2.290 251 L HA 0.362 4.703 4.340 0.001 0.000 0.284 251 L C -0.089 176.680 176.870 -0.167 0.000 1.078 251 L CA -0.397 54.308 54.840 -0.225 0.000 0.815 251 L CB 1.536 43.471 42.059 -0.206 0.000 1.162 251 L HN -0.064 nan 8.230 nan 0.000 0.435 252 V N 6.924 126.756 119.914 -0.137 0.000 2.284 252 V HA 0.521 4.641 4.120 0.001 0.000 0.260 252 V C 0.929 176.998 176.094 -0.041 0.000 1.084 252 V CA -0.250 61.996 62.300 -0.090 0.000 0.894 252 V CB 0.060 31.821 31.823 -0.103 0.000 1.119 252 V HN 1.020 nan 8.190 nan 0.000 0.484 253 A N 7.847 130.556 122.820 -0.185 0.000 2.466 253 A HA 0.523 4.844 4.320 0.001 0.000 0.238 253 A C -2.341 175.206 177.584 -0.061 0.000 1.074 253 A CA -0.847 51.028 52.037 -0.270 0.000 0.774 253 A CB -0.091 18.549 19.000 -0.601 0.000 1.015 253 A HN 0.589 nan 8.150 nan 0.000 0.498 254 P HA 0.290 nan 4.420 nan 0.000 0.275 254 P C 0.400 177.749 177.300 0.083 0.000 1.228 254 P CA -0.177 62.938 63.100 0.025 0.000 0.786 254 P CB 1.020 32.681 31.700 -0.064 0.000 0.927 255 R N 1.786 122.280 120.500 -0.010 0.000 2.197 255 R HA 0.198 4.539 4.340 0.001 0.000 0.188 255 R C -0.224 175.809 176.300 -0.445 0.000 1.015 255 R CA 0.337 56.382 56.100 -0.092 0.000 1.132 255 R CB 0.251 30.579 30.300 0.048 0.000 1.134 255 R HN 0.367 nan 8.270 nan 0.000 0.560 256 Y N -0.009 120.102 120.300 -0.315 0.000 2.446 256 Y HA 0.698 5.249 4.550 0.001 0.000 0.338 256 Y C -0.077 175.318 175.900 -0.843 0.000 1.055 256 Y CA -0.622 57.122 58.100 -0.593 0.000 1.101 256 Y CB 2.247 40.392 38.460 -0.524 0.000 1.221 256 Y HN 0.225 nan 8.280 nan 0.000 0.460 257 A N 1.934 124.080 122.820 -1.123 0.000 2.486 257 A HA 0.911 5.231 4.320 0.001 0.000 0.289 257 A C -2.062 174.737 177.584 -1.309 0.000 1.176 257 A CA -0.702 50.675 52.037 -1.101 0.000 0.757 257 A CB 1.058 19.500 19.000 -0.930 0.000 1.337 257 A HN 0.518 nan 8.150 nan 0.000 0.423 258 F N -0.240 119.537 119.950 -0.288 0.000 2.518 258 F HA 0.643 5.171 4.527 0.001 0.000 0.323 258 F C 0.533 176.404 175.800 0.117 0.000 1.129 258 F CA -0.650 57.230 58.000 -0.200 0.000 0.920 258 F CB 2.117 40.789 39.000 -0.547 0.000 1.160 258 F HN 0.653 nan 8.300 nan 0.000 0.440 259 A N 5.069 128.121 122.820 0.387 0.000 2.279 259 A HA 0.697 5.018 4.320 0.001 0.000 0.306 259 A C -0.464 177.319 177.584 0.332 0.000 1.300 259 A CA -0.488 51.742 52.037 0.322 0.000 0.925 259 A CB -0.105 19.024 19.000 0.216 0.000 1.152 259 A HN 0.809 nan 8.150 nan 0.000 0.544 260 L N 2.702 124.100 121.223 0.292 0.000 2.395 260 L HA 0.325 4.666 4.340 0.001 0.000 0.269 260 L C -0.041 176.935 176.870 0.177 0.000 1.133 260 L CA -0.586 54.421 54.840 0.279 0.000 0.812 260 L CB 0.658 42.862 42.059 0.241 0.000 1.125 260 L HN 0.601 nan 8.230 nan 0.000 0.452 261 N N 2.689 121.464 118.700 0.125 0.000 2.479 261 N HA 0.307 5.048 4.740 0.001 0.000 0.261 261 N C -0.735 174.781 175.510 0.010 0.000 0.979 261 N CA -0.709 52.367 53.050 0.044 0.000 0.930 261 N CB 1.763 40.244 38.487 -0.011 0.000 1.172 261 N HN 0.407 nan 8.380 nan 0.000 0.499 262 R N 0.427 120.943 120.500 0.027 0.000 2.582 262 R HA 0.512 4.853 4.340 0.001 0.000 0.271 262 R C 0.776 177.068 176.300 -0.014 0.000 1.078 262 R CA -0.367 55.745 56.100 0.020 0.000 1.127 262 R CB 0.610 30.933 30.300 0.038 0.000 1.038 262 R HN 0.724 nan 8.270 nan 0.000 0.500 263 G N 0.771 109.559 108.800 -0.020 0.000 4.341 263 G HA2 0.018 3.978 3.960 0.001 0.000 0.252 263 G HA3 0.018 3.978 3.960 0.001 0.000 0.252 263 G C -0.148 174.741 174.900 -0.019 0.000 2.181 263 G CA -0.269 44.809 45.100 -0.036 0.000 0.602 263 G HN 0.687 nan 8.290 nan 0.000 0.346 264 S N 0.045 115.745 115.700 -0.001 0.000 2.519 264 S HA 0.300 4.771 4.470 0.001 0.000 0.282 264 S C 1.397 176.000 174.600 0.004 0.000 1.322 264 S CA 1.435 59.639 58.200 0.007 0.000 1.024 264 S CB 0.661 63.865 63.200 0.008 0.000 0.777 264 S HN 2.413 nan 8.310 nan 0.000 0.483 265 G N -0.230 108.576 108.800 0.009 0.000 2.303 265 G HA2 0.100 4.061 3.960 0.001 0.000 0.260 265 G HA3 0.100 4.061 3.960 0.001 0.000 0.260 265 G C -0.065 174.846 174.900 0.019 0.000 1.106 265 G CA 0.470 45.574 45.100 0.006 0.000 0.900 265 G HN 1.708 nan 8.290 nan 0.000 0.495 266 S N -1.684 114.037 115.700 0.035 0.000 2.672 266 S HA 1.026 5.496 4.470 0.001 0.000 0.271 266 S C 0.178 174.821 174.600 0.071 0.000 1.171 266 S CA 0.653 58.900 58.200 0.077 0.000 0.817 266 S CB 1.578 64.852 63.200 0.123 0.000 1.150 266 S HN 2.193 nan 8.310 nan 0.000 0.478 267 G N 0.245 109.109 108.800 0.108 0.000 2.341 267 G HA2 0.435 4.396 3.960 0.001 0.000 0.299 267 G HA3 0.435 4.396 3.960 0.001 0.000 0.299 267 G C -2.108 172.828 174.900 0.060 0.000 1.274 267 G CA -0.577 44.558 45.100 0.059 0.000 0.853 267 G HN 0.805 nan 8.290 nan 0.000 0.493 268 I N 1.087 121.653 120.570 -0.006 0.000 2.441 268 I HA 0.647 4.817 4.170 0.001 0.000 0.295 268 I C 0.028 176.109 176.117 -0.060 0.000 0.994 268 I CA -0.949 60.328 61.300 -0.039 0.000 1.144 268 I CB 1.809 39.761 38.000 -0.080 0.000 1.314 268 I HN 0.684 nan 8.210 nan 0.000 0.445 269 I N 2.606 123.141 120.570 -0.058 0.000 2.934 269 I HA 0.635 4.805 4.170 0.001 0.000 0.306 269 I C -1.400 174.663 176.117 -0.091 0.000 1.110 269 I CA -1.038 60.201 61.300 -0.102 0.000 1.019 269 I CB 2.376 40.283 38.000 -0.155 0.000 1.227 269 I HN 0.276 nan 8.210 nan 0.000 0.434 270 I N 3.249 123.756 120.570 -0.105 0.000 2.354 270 I HA 0.655 4.825 4.170 0.001 0.000 0.292 270 I C 0.074 176.140 176.117 -0.085 0.000 0.989 270 I CA 0.087 61.340 61.300 -0.079 0.000 1.188 270 I CB 1.524 39.489 38.000 -0.058 0.000 1.342 270 I HN 0.695 nan 8.210 nan 0.000 0.457 271 S N 4.330 119.994 115.700 -0.059 0.000 2.547 271 S HA 0.463 4.934 4.470 0.001 0.000 0.270 271 S C -0.478 174.112 174.600 -0.017 0.000 1.150 271 S CA -0.700 57.474 58.200 -0.044 0.000 0.850 271 S CB 1.214 64.376 63.200 -0.064 0.000 1.118 271 S HN 0.576 nan 8.310 nan 0.000 0.461 272 N N 1.334 120.038 118.700 0.007 0.000 2.187 272 N HA 0.256 4.997 4.740 0.001 0.000 0.212 272 N C 0.198 175.722 175.510 0.023 0.000 1.152 272 N CA 0.137 53.195 53.050 0.013 0.000 0.872 272 N CB 1.072 39.571 38.487 0.021 0.000 1.025 272 N HN 0.704 nan 8.380 nan 0.000 0.514 273 A N 2.653 125.489 122.820 0.026 0.000 2.425 273 A HA 0.320 4.641 4.320 0.001 0.000 0.249 273 A C -2.074 175.531 177.584 0.036 0.000 1.084 273 A CA -0.809 51.250 52.037 0.036 0.000 0.781 273 A CB -0.045 18.973 19.000 0.031 0.000 1.019 273 A HN -0.013 nan 8.150 nan 0.000 0.490 274 P HA 0.252 nan 4.420 nan 0.000 0.279 274 P C -0.245 177.108 177.300 0.089 0.000 1.239 274 P CA -0.148 62.990 63.100 0.063 0.000 0.789 274 P CB 0.946 32.698 31.700 0.086 0.000 0.933 275 V N 4.268 124.220 119.914 0.064 0.000 2.963 275 V HA 0.118 4.238 4.120 0.001 0.000 0.306 275 V C 0.687 176.866 176.094 0.141 0.000 1.077 275 V CA 0.531 62.871 62.300 0.066 0.000 1.124 275 V CB -0.222 31.598 31.823 -0.006 0.000 0.987 275 V HN 0.714 nan 8.190 nan 0.000 0.487 276 H N 1.353 120.426 119.070 0.005 0.000 3.064 276 H HA 0.178 4.735 4.556 0.001 0.000 0.352 276 H C -1.278 174.055 175.328 0.008 0.000 1.260 276 H CA -0.762 55.291 56.048 0.008 0.000 1.160 276 H CB 2.062 31.835 29.762 0.020 0.000 1.879 276 H HN 0.723 nan 8.280 nan 0.000 0.544 277 D N 2.595 122.928 120.400 -0.113 0.000 2.398 277 D HA 0.203 4.843 4.640 0.001 0.000 0.250 277 D C -0.443 175.918 176.300 0.102 0.000 1.287 277 D CA 0.393 54.379 54.000 -0.022 0.000 0.992 277 D CB -0.869 39.880 40.800 -0.085 0.000 1.071 277 D HN 0.544 nan 8.370 nan 0.000 0.514 278 c N 3.838 122.503 118.600 0.108 0.000 3.307 278 c HA 0.591 5.161 4.570 0.001 0.000 0.333 278 c C -1.708 172.428 174.090 0.077 0.000 1.291 278 c CA -0.874 55.521 56.329 0.110 0.000 1.273 278 c CB 1.192 43.794 42.510 0.153 0.000 1.580 278 c HN 0.576 nan 8.230 nan 0.000 0.481 279 N N 1.461 120.198 118.700 0.061 0.000 2.292 279 N HA 0.772 5.513 4.740 0.001 0.000 0.303 279 N C -1.021 174.517 175.510 0.047 0.000 1.140 279 N CA -0.095 52.986 53.050 0.052 0.000 0.788 279 N CB 2.245 40.755 38.487 0.038 0.000 1.361 279 N HN 0.927 nan 8.380 nan 0.000 0.489 280 T N -0.630 113.951 114.554 0.045 0.000 2.769 280 T HA 0.306 4.656 4.350 0.001 0.000 0.306 280 T C -0.442 174.272 174.700 0.022 0.000 1.400 280 T CA -0.429 61.690 62.100 0.032 0.000 1.007 280 T CB 1.246 70.132 68.868 0.031 0.000 1.392 280 T HN 0.433 nan 8.240 nan 0.000 0.500 281 K N 0.118 120.523 120.400 0.010 0.000 2.355 281 K HA 0.335 4.655 4.320 0.001 0.000 0.198 281 K C -0.017 176.573 176.600 -0.015 0.000 1.039 281 K CA -0.044 56.244 56.287 0.001 0.000 1.075 281 K CB 0.689 33.189 32.500 -0.000 0.000 0.870 281 K HN 0.452 nan 8.250 nan 0.000 0.540 282 c N 1.515 120.103 118.600 -0.020 0.000 2.481 282 c HA 0.460 5.031 4.570 0.001 0.000 0.324 282 c C -1.604 172.444 174.090 -0.070 0.000 1.170 282 c CA -0.475 55.828 56.329 -0.044 0.000 1.361 282 c CB 1.042 43.538 42.510 -0.022 0.000 1.977 282 c HN 0.304 nan 8.230 nan 0.000 0.459 283 Q N 3.021 122.735 119.800 -0.144 0.000 2.356 283 Q HA 0.788 5.128 4.340 0.001 0.000 0.270 283 Q C -0.290 175.548 176.000 -0.271 0.000 1.058 283 Q CA 0.025 55.699 55.803 -0.216 0.000 0.802 283 Q CB 2.117 30.630 28.738 -0.374 0.000 1.303 283 Q HN 0.946 nan 8.270 nan 0.000 0.444 284 T N 0.063 114.460 114.554 -0.261 0.000 2.901 284 T HA 0.596 4.946 4.350 0.001 0.000 0.293 284 T C -2.173 172.278 174.700 -0.415 0.000 1.084 284 T CA -2.080 59.806 62.100 -0.356 0.000 1.008 284 T CB 1.532 70.234 68.868 -0.276 0.000 1.170 284 T HN 0.398 nan 8.240 nan 0.000 0.509 285 P HA -0.014 nan 4.420 nan 0.000 0.221 285 P C 0.810 177.921 177.300 -0.315 0.000 1.145 285 P CA 1.211 64.011 63.100 -0.501 0.000 0.795 285 P CB -0.105 31.165 31.700 -0.717 0.000 0.775 286 H N -2.416 116.474 119.070 -0.301 0.000 2.520 286 H HA 0.338 4.894 4.556 0.001 0.000 0.279 286 H C 1.126 176.177 175.328 -0.462 0.000 0.990 286 H CA 0.108 55.946 56.048 -0.351 0.000 1.288 286 H CB 0.398 29.874 29.762 -0.478 0.000 1.446 286 H HN 0.135 nan 8.280 nan 0.000 0.538 287 G N -0.492 108.135 108.800 -0.288 0.000 2.337 287 G HA2 0.386 4.346 3.960 0.001 0.000 0.298 287 G HA3 0.386 4.346 3.960 0.001 0.000 0.298 287 G C -1.621 173.247 174.900 -0.053 0.000 1.335 287 G CA -0.483 44.556 45.100 -0.101 0.000 0.875 287 G HN 0.301 nan 8.290 nan 0.000 0.579 288 A N -0.210 122.634 122.820 0.040 0.000 2.327 288 A HA 0.720 5.041 4.320 0.001 0.000 0.283 288 A C 0.122 177.752 177.584 0.077 0.000 1.127 288 A CA -0.357 51.698 52.037 0.031 0.000 0.810 288 A CB 0.281 19.300 19.000 0.033 0.000 1.066 288 A HN 0.752 nan 8.150 nan 0.000 0.492 289 I N 1.601 122.201 120.570 0.049 0.000 2.498 289 I HA 0.339 4.509 4.170 0.001 0.000 0.301 289 I C -0.103 176.038 176.117 0.041 0.000 0.984 289 I CA -0.593 60.746 61.300 0.066 0.000 1.204 289 I CB 1.484 39.520 38.000 0.059 0.000 1.362 289 I HN 0.778 nan 8.210 nan 0.000 0.471 290 N N 3.109 121.834 118.700 0.041 0.000 2.675 290 N HA 0.320 5.060 4.740 0.001 0.000 0.254 290 N C -1.388 174.138 175.510 0.026 0.000 1.224 290 N CA -0.064 53.002 53.050 0.028 0.000 0.777 290 N CB 0.880 39.382 38.487 0.026 0.000 1.256 290 N HN 0.646 nan 8.380 nan 0.000 0.531 291 S N 0.724 116.438 115.700 0.023 0.000 2.607 291 S HA 0.584 5.055 4.470 0.001 0.000 0.273 291 S C -0.119 174.488 174.600 0.012 0.000 1.148 291 S CA -0.495 57.719 58.200 0.023 0.000 0.833 291 S CB 1.089 64.310 63.200 0.035 0.000 1.130 291 S HN 0.242 nan 8.310 nan 0.000 0.470 292 S N 1.141 116.847 115.700 0.011 0.000 2.512 292 S HA 0.347 4.818 4.470 0.001 0.000 0.216 292 S C 0.361 174.959 174.600 -0.004 0.000 1.006 292 S CA -0.364 57.836 58.200 0.001 0.000 0.915 292 S CB -0.263 62.939 63.200 0.003 0.000 0.824 292 S HN 0.604 nan 8.310 nan 0.000 0.497 293 L N 3.456 124.687 121.223 0.014 0.000 2.514 293 L HA 0.087 4.427 4.340 0.001 0.000 0.280 293 L C -1.082 175.772 176.870 -0.028 0.000 1.223 293 L CA -1.043 53.813 54.840 0.027 0.000 0.864 293 L CB -0.115 41.985 42.059 0.069 0.000 1.118 293 L HN 0.033 nan 8.230 nan 0.000 0.494 294 P HA -0.081 nan 4.420 nan 0.000 0.223 294 P C -0.106 176.799 177.300 -0.658 0.000 1.151 294 P CA 1.259 64.128 63.100 -0.385 0.000 0.787 294 P CB 0.221 31.645 31.700 -0.459 0.000 0.788 295 F N -0.279 119.674 119.950 0.005 0.000 2.640 295 F HA 0.550 5.077 4.527 0.001 0.000 0.324 295 F C 0.050 175.860 175.800 0.018 0.000 1.077 295 F CA -0.902 57.098 58.000 -0.000 0.000 0.965 295 F CB 1.364 40.347 39.000 -0.029 0.000 1.351 295 F HN -0.276 nan 8.300 nan 0.000 0.487 296 Q N 0.019 119.965 119.800 0.244 0.000 2.426 296 Q HA 0.392 4.733 4.340 0.001 0.000 0.278 296 Q C -1.498 174.609 176.000 0.178 0.000 1.007 296 Q CA -0.933 54.985 55.803 0.191 0.000 0.850 296 Q CB 1.472 30.322 28.738 0.187 0.000 1.427 296 Q HN 0.485 nan 8.270 nan 0.000 0.391 297 N N 1.984 120.792 118.700 0.180 0.000 2.351 297 N HA 0.180 4.920 4.740 0.001 0.000 0.254 297 N C -0.206 175.549 175.510 0.409 0.000 1.241 297 N CA -0.225 52.939 53.050 0.190 0.000 0.883 297 N CB 0.258 38.760 38.487 0.025 0.000 1.202 297 N HN 0.621 nan 8.380 nan 0.000 0.512 298 I N -0.218 120.590 120.570 0.397 0.000 2.235 298 I HA 0.016 4.187 4.170 0.001 0.000 0.241 298 I C 0.327 176.633 176.117 0.314 0.000 1.085 298 I CA 1.290 62.798 61.300 0.348 0.000 1.378 298 I CB -0.774 37.397 38.000 0.284 0.000 1.076 298 I HN 0.353 nan 8.210 nan 0.000 0.415 299 H N 0.376 119.449 119.070 0.006 0.000 3.121 299 H HA 0.174 4.730 4.556 0.001 0.000 0.337 299 H C -2.240 172.602 175.328 -0.811 0.000 1.198 299 H CA -0.890 54.902 56.048 -0.427 0.000 1.274 299 H CB 2.795 32.332 29.762 -0.375 0.000 1.954 299 H HN -0.230 nan 8.280 nan 0.000 0.531 300 P HA -0.053 nan 4.420 nan 0.000 0.220 300 P C 0.291 177.515 177.300 -0.127 0.000 1.152 300 P CA 0.355 63.042 63.100 -0.688 0.000 0.812 300 P CB 0.836 32.176 31.700 -0.599 0.000 0.792 301 V N 0.747 120.712 119.914 0.086 0.000 2.508 301 V HA 0.278 4.399 4.120 0.001 0.000 0.281 301 V C 0.607 176.576 176.094 -0.208 0.000 1.041 301 V CA 0.702 62.939 62.300 -0.106 0.000 1.016 301 V CB 0.554 32.241 31.823 -0.227 0.000 0.984 301 V HN 0.098 nan 8.190 nan 0.000 0.478 302 T N 5.842 120.299 114.554 -0.161 0.000 2.894 302 T HA 0.702 5.053 4.350 0.001 0.000 0.309 302 T C -1.101 173.500 174.700 -0.166 0.000 1.208 302 T CA -0.366 61.635 62.100 -0.164 0.000 1.016 302 T CB 1.296 70.114 68.868 -0.083 0.000 1.192 302 T HN 0.426 nan 8.240 nan 0.000 0.491 303 I N 2.914 123.365 120.570 -0.198 0.000 2.500 303 I HA 0.612 4.783 4.170 0.001 0.000 0.286 303 I C 0.608 176.645 176.117 -0.134 0.000 1.063 303 I CA -0.334 60.854 61.300 -0.187 0.000 1.062 303 I CB 1.428 39.234 38.000 -0.324 0.000 1.223 303 I HN 0.999 nan 8.210 nan 0.000 0.435 304 G N 5.744 114.498 108.800 -0.077 0.000 2.384 304 G HA2 -0.111 3.849 3.960 0.001 0.000 0.200 304 G HA3 -0.111 3.849 3.960 0.001 0.000 0.200 304 G C -0.875 174.003 174.900 -0.037 0.000 1.205 304 G CA -0.744 44.328 45.100 -0.047 0.000 1.116 304 G HN 0.499 nan 8.290 nan 0.000 0.547 305 E N 0.660 120.842 120.200 -0.029 0.000 2.046 305 E HA 0.535 4.885 4.350 0.001 0.000 0.279 305 E C -0.387 176.198 176.600 -0.025 0.000 0.989 305 E CA 0.011 56.396 56.400 -0.025 0.000 0.798 305 E CB 0.868 30.556 29.700 -0.019 0.000 1.086 305 E HN 0.672 nan 8.360 nan 0.000 0.399 306 c N 3.268 121.852 118.600 -0.026 0.000 3.154 306 c HA 0.555 5.126 4.570 0.001 0.000 0.312 306 c C -2.247 171.831 174.090 -0.021 0.000 1.349 306 c CA -1.472 54.847 56.329 -0.017 0.000 1.518 306 c CB 1.566 44.070 42.510 -0.011 0.000 1.934 306 c HN 0.549 nan 8.230 nan 0.000 0.462 307 P HA 0.318 nan 4.420 nan 0.000 0.278 307 P C -1.000 176.295 177.300 -0.008 0.000 1.238 307 P CA -0.352 62.724 63.100 -0.041 0.000 0.794 307 P CB 0.481 32.184 31.700 0.005 0.000 0.955 308 K N 2.872 123.217 120.400 -0.092 0.000 2.453 308 K HA -0.019 4.302 4.320 0.001 0.000 0.280 308 K C -0.688 176.008 176.600 0.159 0.000 1.045 308 K CA 0.020 56.307 56.287 0.001 0.000 1.059 308 K CB -0.465 31.970 32.500 -0.109 0.000 0.901 308 K HN 0.312 nan 8.250 nan 0.000 0.475 309 Y N 4.085 124.434 120.300 0.082 0.000 2.480 309 Y HA 0.393 4.944 4.550 0.001 0.000 0.338 309 Y C -0.555 175.426 175.900 0.135 0.000 1.220 309 Y CA 0.070 58.232 58.100 0.103 0.000 1.430 309 Y CB 0.754 39.253 38.460 0.064 0.000 1.311 309 Y HN 0.394 nan 8.280 nan 0.000 0.575 310 V N 6.156 125.512 119.914 -0.930 0.000 3.147 310 V HA 0.227 4.348 4.120 0.001 0.000 0.299 310 V C -0.218 175.382 176.094 -0.823 0.000 1.302 310 V CA -1.111 60.807 62.300 -0.636 0.000 1.015 310 V CB 2.438 34.127 31.823 -0.224 0.000 1.086 310 V HN 0.872 nan 8.190 nan 0.000 0.437 311 K N 1.708 121.832 120.400 -0.460 0.000 2.525 311 K HA 0.173 4.494 4.320 0.001 0.000 0.192 311 K C 0.685 177.179 176.600 -0.177 0.000 1.029 311 K CA 0.157 56.288 56.287 -0.260 0.000 1.029 311 K CB 0.082 32.516 32.500 -0.111 0.000 0.814 311 K HN 0.623 nan 8.250 nan 0.000 0.503 312 S N 0.379 115.956 115.700 -0.206 0.000 2.566 312 S HA -0.027 4.444 4.470 0.001 0.000 0.280 312 S C 1.169 175.706 174.600 -0.105 0.000 1.343 312 S CA -0.040 58.066 58.200 -0.156 0.000 1.036 312 S CB 1.274 64.349 63.200 -0.207 0.000 0.866 312 S HN 0.146 nan 8.310 nan 0.000 0.526 313 T N 1.327 115.834 114.554 -0.078 0.000 3.034 313 T HA 0.170 4.521 4.350 0.001 0.000 0.248 313 T C 0.482 175.154 174.700 -0.046 0.000 1.040 313 T CA 0.564 62.636 62.100 -0.047 0.000 1.107 313 T CB 0.068 68.914 68.868 -0.036 0.000 0.932 313 T HN 0.500 nan 8.240 nan 0.000 0.474 314 K N 0.714 121.075 120.400 -0.065 0.000 2.501 314 K HA 0.549 4.870 4.320 0.001 0.000 0.252 314 K C -2.071 174.474 176.600 -0.091 0.000 0.934 314 K CA -0.599 55.652 56.287 -0.060 0.000 0.797 314 K CB 1.459 33.932 32.500 -0.045 0.000 1.270 314 K HN 0.024 nan 8.250 nan 0.000 0.431 315 L N 4.574 125.746 121.223 -0.086 0.000 2.490 315 L HA 0.343 4.684 4.340 0.001 0.000 0.261 315 L C -0.979 175.856 176.870 -0.058 0.000 1.232 315 L CA -0.415 54.355 54.840 -0.118 0.000 0.892 315 L CB 1.407 43.333 42.059 -0.222 0.000 1.085 315 L HN 0.573 nan 8.230 nan 0.000 0.491 316 R N 2.857 123.333 120.500 -0.041 0.000 2.387 316 R HA 0.601 4.942 4.340 0.001 0.000 0.314 316 R C -0.901 175.393 176.300 -0.010 0.000 0.958 316 R CA -0.523 55.569 56.100 -0.013 0.000 0.846 316 R CB 1.821 32.116 30.300 -0.009 0.000 1.147 316 R HN 0.424 nan 8.270 nan 0.000 0.447 317 M N 4.055 123.659 119.600 0.007 0.000 2.180 317 M HA 0.412 4.893 4.480 0.001 0.000 0.350 317 M C -0.687 175.625 176.300 0.020 0.000 1.125 317 M CA -0.438 54.868 55.300 0.011 0.000 1.031 317 M CB 1.566 34.179 32.600 0.023 0.000 1.623 317 M HN 0.812 nan 8.290 nan 0.000 0.451 318 A N 3.318 126.148 122.820 0.017 0.000 2.450 318 A HA 0.422 4.743 4.320 0.001 0.000 0.255 318 A C 0.781 178.385 177.584 0.033 0.000 1.096 318 A CA 0.023 52.076 52.037 0.028 0.000 0.778 318 A CB -0.024 18.987 19.000 0.018 0.000 1.031 318 A HN 0.986 nan 8.150 nan 0.000 0.494 319 T N 0.718 115.305 114.554 0.055 0.000 3.056 319 T HA 0.347 4.698 4.350 0.001 0.000 0.243 319 T C 1.238 175.963 174.700 0.042 0.000 0.995 319 T CA 0.638 62.763 62.100 0.041 0.000 1.091 319 T CB -0.554 68.339 68.868 0.043 0.000 0.990 319 T HN 0.905 nan 8.240 nan 0.000 0.464 320 G N 2.248 111.119 108.800 0.118 0.000 2.504 320 G HA2 0.624 4.584 3.960 0.001 0.000 0.257 320 G HA3 0.624 4.584 3.960 0.001 0.000 0.257 320 G C -0.254 174.710 174.900 0.107 0.000 1.451 320 G CA -0.628 44.569 45.100 0.161 0.000 1.059 320 G HN 0.715 nan 8.290 nan 0.000 0.550 321 L N -3.016 118.284 121.223 0.127 0.000 2.271 321 L HA 0.719 5.060 4.340 0.001 0.000 0.265 321 L C 0.551 177.439 176.870 0.030 0.000 1.013 321 L CA -1.347 53.515 54.840 0.037 0.000 0.820 321 L CB 1.377 43.423 42.059 -0.022 0.000 1.352 321 L HN 0.422 nan 8.230 nan 0.000 0.443 322 R N 1.397 121.878 120.500 -0.031 0.000 2.504 322 R HA -0.037 4.303 4.340 0.001 0.000 0.291 322 R C -0.490 175.815 176.300 0.008 0.000 0.974 322 R CA 0.107 56.193 56.100 -0.023 0.000 1.077 322 R CB 0.080 30.347 30.300 -0.055 0.000 0.926 322 R HN 0.738 nan 8.270 nan 0.000 0.407 323 N N 5.375 124.087 118.700 0.021 0.000 2.437 323 N HA 0.114 4.854 4.740 0.001 0.000 0.243 323 N C -0.918 174.612 175.510 0.034 0.000 1.041 323 N CA -0.321 52.745 53.050 0.028 0.000 0.940 323 N CB 0.584 39.071 38.487 -0.000 0.000 1.133 323 N HN 0.436 nan 8.380 nan 0.000 0.506 324 I N 5.778 126.395 120.570 0.078 0.000 2.620 324 I HA 0.262 4.432 4.170 0.001 0.000 0.280 324 I C -1.637 174.500 176.117 0.034 0.000 1.143 324 I CA -1.661 59.684 61.300 0.076 0.000 1.163 324 I CB 0.450 38.542 38.000 0.153 0.000 1.461 324 I HN 0.414 nan 8.210 nan 0.000 0.530 325 P HA -0.002 nan 4.420 nan 0.000 0.219 325 P C 0.928 178.211 177.300 -0.028 0.000 1.150 325 P CA 0.780 63.860 63.100 -0.034 0.000 0.814 325 P CB 0.394 32.071 31.700 -0.038 0.000 0.787 326 A N -0.258 122.554 122.820 -0.014 0.000 2.415 326 A HA -0.237 4.083 4.320 0.001 0.000 0.292 326 A C 0.524 178.096 177.584 -0.020 0.000 1.452 326 A CA 0.823 52.852 52.037 -0.013 0.000 0.750 326 A CB -1.910 17.082 19.000 -0.013 0.000 1.099 326 A HN 0.374 nan 8.150 nan 0.000 0.391 327 R N 0.000 120.489 120.500 -0.019 0.000 2.786 327 R HA 0.000 4.341 4.340 0.001 0.000 0.208 327 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 327 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535