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 1rv0_1_J DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETSNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETRG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYDRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIITSDAP VHDcDTKcQT 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 53.999 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 -1.058 113.494 114.554 -0.003 0.000 2.906 6 T HA 0.801 5.151 4.350 0.000 0.000 0.295 6 T C -1.143 173.554 174.700 -0.004 0.000 1.061 6 T CA -0.905 61.192 62.100 -0.004 0.000 1.000 6 T CB 2.059 70.924 68.868 -0.006 0.000 1.103 6 T HN 0.205 nan 8.240 nan 0.000 0.486 7 L N 1.618 122.839 121.223 -0.004 0.000 2.439 7 L HA 0.763 5.103 4.340 0.000 0.000 0.270 7 L C -1.283 175.584 176.870 -0.004 0.000 0.972 7 L CA -0.359 54.479 54.840 -0.003 0.000 0.836 7 L CB 1.200 43.259 42.059 -0.000 0.000 1.255 7 L HN 1.100 nan 8.230 nan 0.000 0.404 8 C N 4.776 124.071 119.300 -0.008 0.000 2.493 8 C HA 0.695 5.155 4.460 0.000 0.000 0.326 8 C C -0.111 174.874 174.990 -0.009 0.000 1.200 8 C CA -0.948 58.063 59.018 -0.012 0.000 1.739 8 C CB 1.187 28.912 27.740 -0.024 0.000 2.300 8 C HN 0.658 nan 8.230 nan 0.000 0.500 9 I N 2.354 122.923 120.570 -0.003 0.000 2.359 9 I HA 0.709 4.879 4.170 0.000 0.000 0.294 9 I C 0.774 176.888 176.117 -0.005 0.000 0.987 9 I CA 0.878 62.184 61.300 0.010 0.000 1.225 9 I CB 1.102 39.120 38.000 0.030 0.000 1.366 9 I HN 0.928 nan 8.210 nan 0.000 0.466 10 G N 4.556 113.350 108.800 -0.010 0.000 2.788 10 G HA2 0.684 4.644 3.960 0.000 0.000 0.293 10 G HA3 0.684 4.644 3.960 0.000 0.000 0.293 10 G C -1.866 173.041 174.900 0.012 0.000 1.392 10 G CA -0.507 44.534 45.100 -0.097 0.000 0.810 10 G HN 0.424 nan 8.290 nan 0.000 0.508 11 Y N -2.044 118.278 120.300 0.037 0.000 2.576 11 Y HA 0.768 5.318 4.550 0.000 0.000 0.346 11 Y C -0.001 175.948 175.900 0.081 0.000 1.018 11 Y CA -1.600 56.538 58.100 0.064 0.000 1.050 11 Y CB 0.726 39.220 38.460 0.057 0.000 1.280 11 Y HN 0.797 nan 8.280 nan 0.000 0.474 12 H N 1.099 120.312 119.070 0.239 0.000 2.836 12 H HA 0.588 5.145 4.556 0.000 0.000 0.368 12 H C -0.929 174.511 175.328 0.186 0.000 1.164 12 H CA 0.774 56.920 56.048 0.163 0.000 1.425 12 H CB 0.580 30.439 29.762 0.162 0.000 1.414 12 H HN 1.041 nan 8.280 nan 0.000 0.614 13 A N 3.721 126.118 122.820 -0.706 0.000 2.577 13 A HA 0.445 4.765 4.320 0.000 0.000 0.297 13 A C -1.153 176.103 177.584 -0.546 0.000 1.060 13 A CA -0.432 51.370 52.037 -0.391 0.000 0.697 13 A CB 1.135 20.042 19.000 -0.156 0.000 1.281 13 A HN 0.991 nan 8.150 nan 0.000 0.402 14 N N 0.250 118.792 118.700 -0.265 0.000 3.550 14 N HA 0.389 5.129 4.740 0.000 0.000 0.345 14 N C -0.127 175.335 175.510 -0.080 0.000 1.647 14 N CA -0.139 52.823 53.050 -0.146 0.000 0.737 14 N CB 0.304 38.773 38.487 -0.029 0.000 2.178 14 N HN 0.386 nan 8.380 nan 0.000 0.638 15 N N -1.166 117.505 118.700 -0.048 0.000 2.251 15 N HA 0.070 4.811 4.740 0.000 0.000 0.217 15 N C -0.550 174.939 175.510 -0.035 0.000 1.124 15 N CA -0.269 52.760 53.050 -0.035 0.000 0.843 15 N CB -0.090 38.385 38.487 -0.020 0.000 1.024 15 N HN 0.477 nan 8.380 nan 0.000 0.501 16 S N 0.770 116.437 115.700 -0.054 0.000 2.549 16 S HA 0.094 4.564 4.470 0.000 0.000 0.286 16 S C 1.121 175.697 174.600 -0.039 0.000 1.314 16 S CA 0.110 58.276 58.200 -0.056 0.000 1.062 16 S CB 0.411 63.550 63.200 -0.102 0.000 0.865 16 S HN 0.471 nan 8.310 nan 0.000 0.498 17 T N 0.747 115.285 114.554 -0.028 0.000 3.054 17 T HA 0.231 4.581 4.350 0.000 0.000 0.255 17 T C -0.216 174.474 174.700 -0.017 0.000 1.035 17 T CA -0.531 61.557 62.100 -0.019 0.000 0.941 17 T CB -0.210 68.650 68.868 -0.014 0.000 1.026 17 T HN 0.502 nan 8.240 nan 0.000 0.533 18 D N 3.984 124.372 120.400 -0.020 0.000 2.493 18 D HA 0.283 4.923 4.640 0.000 0.000 0.240 18 D C 0.546 176.839 176.300 -0.011 0.000 1.142 18 D CA 0.734 54.727 54.000 -0.012 0.000 0.872 18 D CB 1.078 41.871 40.800 -0.012 0.000 1.173 18 D HN 0.553 nan 8.370 nan 0.000 0.467 19 T N -1.555 112.995 114.554 -0.007 0.000 2.893 19 T HA 0.711 5.061 4.350 0.000 0.000 0.291 19 T C -0.216 174.481 174.700 -0.005 0.000 1.028 19 T CA -0.899 61.196 62.100 -0.007 0.000 0.995 19 T CB 1.496 70.359 68.868 -0.008 0.000 1.051 19 T HN 0.210 nan 8.240 nan 0.000 0.470 20 V N -1.148 118.763 119.914 -0.005 0.000 3.130 20 V HA 0.787 4.907 4.120 0.000 0.000 0.310 20 V C -1.494 174.594 176.094 -0.010 0.000 1.158 20 V CA -1.082 61.215 62.300 -0.006 0.000 1.029 20 V CB 2.219 34.041 31.823 -0.001 0.000 1.057 20 V HN 0.983 nan 8.190 nan 0.000 0.436 21 D N 1.465 121.857 120.400 -0.013 0.000 2.272 21 D HA 0.744 5.384 4.640 0.000 0.000 0.247 21 D C -0.071 176.220 176.300 -0.015 0.000 0.990 21 D CA 0.076 54.067 54.000 -0.015 0.000 0.931 21 D CB 2.272 43.060 40.800 -0.019 0.000 1.195 21 D HN 1.077 nan 8.370 nan 0.000 0.477 22 T N -3.622 110.923 114.554 -0.015 0.000 2.804 22 T HA 0.345 4.695 4.350 0.000 0.000 0.290 22 T C 1.151 175.842 174.700 -0.015 0.000 1.099 22 T CA -0.666 61.425 62.100 -0.015 0.000 1.011 22 T CB 0.598 69.457 68.868 -0.013 0.000 1.291 22 T HN -0.020 nan 8.240 nan 0.000 0.523 23 V N 0.856 120.761 119.914 -0.015 0.000 2.261 23 V HA -0.082 4.038 4.120 0.000 0.000 0.246 23 V C 2.608 178.694 176.094 -0.013 0.000 1.047 23 V CA 1.845 64.136 62.300 -0.014 0.000 1.015 23 V CB -1.129 30.686 31.823 -0.013 0.000 0.642 23 V HN 0.736 nan 8.190 nan 0.000 0.446 24 L N -0.868 120.348 121.223 -0.012 0.000 2.313 24 L HA 0.119 4.459 4.340 0.000 0.000 0.214 24 L C 1.063 177.926 176.870 -0.011 0.000 1.119 24 L CA 0.825 55.659 54.840 -0.011 0.000 0.809 24 L CB -0.045 42.008 42.059 -0.010 0.000 0.933 24 L HN 0.419 nan 8.230 nan 0.000 0.449 25 E N 0.037 120.230 120.200 -0.012 0.000 2.331 25 E HA 0.303 4.653 4.350 0.000 0.000 0.275 25 E C -1.080 175.513 176.600 -0.012 0.000 0.895 25 E CA -0.753 55.640 56.400 -0.011 0.000 0.753 25 E CB 1.773 31.466 29.700 -0.011 0.000 1.216 25 E HN -0.192 nan 8.360 nan 0.000 0.434 26 K N 2.199 122.592 120.400 -0.012 0.000 2.118 26 K HA 0.282 4.602 4.320 0.000 0.000 0.254 26 K C -0.428 176.165 176.600 -0.011 0.000 0.961 26 K CA -0.846 55.433 56.287 -0.012 0.000 0.876 26 K CB 1.038 33.530 32.500 -0.012 0.000 1.077 26 K HN 0.743 nan 8.250 nan 0.000 0.440 27 N N 0.267 118.960 118.700 -0.012 0.000 2.642 27 N HA -0.177 4.563 4.740 0.000 0.000 0.269 27 N C -1.478 174.026 175.510 -0.010 0.000 1.073 27 N CA 0.244 53.288 53.050 -0.010 0.000 0.748 27 N CB -0.690 37.791 38.487 -0.010 0.000 0.894 27 N HN 0.258 nan 8.380 nan 0.000 0.548 28 V N 1.877 121.785 119.914 -0.010 0.000 2.350 28 V HA 0.279 4.399 4.120 0.000 0.000 0.276 28 V C 0.782 176.871 176.094 -0.009 0.000 1.028 28 V CA -0.555 61.739 62.300 -0.010 0.000 0.860 28 V CB 1.500 33.316 31.823 -0.011 0.000 0.990 28 V HN 0.390 nan 8.190 nan 0.000 0.453 29 T N 5.711 120.260 114.554 -0.009 0.000 2.888 29 T HA 0.396 4.747 4.350 0.000 0.000 0.301 29 T C 0.022 174.715 174.700 -0.011 0.000 1.001 29 T CA 0.009 62.102 62.100 -0.011 0.000 1.147 29 T CB 0.833 69.694 68.868 -0.012 0.000 0.931 29 T HN 0.728 nan 8.240 nan 0.000 0.541 30 V N 0.770 120.675 119.914 -0.014 0.000 3.102 30 V HA 0.651 4.771 4.120 0.000 0.000 0.312 30 V C 1.266 177.336 176.094 -0.040 0.000 1.135 30 V CA -0.449 61.845 62.300 -0.010 0.000 1.022 30 V CB 1.296 33.123 31.823 0.007 0.000 1.056 30 V HN 0.838 nan 8.190 nan 0.000 0.436 31 T N -0.282 114.250 114.554 -0.037 0.000 2.674 31 T HA -0.006 4.345 4.350 0.000 0.000 0.265 31 T C 0.578 174.976 174.700 -0.505 0.000 1.039 31 T CA 1.750 63.732 62.100 -0.198 0.000 1.150 31 T CB -0.596 68.281 68.868 0.015 0.000 0.864 31 T HN 0.922 nan 8.240 nan 0.000 0.427 32 H N 0.225 119.329 119.070 0.056 0.000 2.851 32 H HA 0.729 5.285 4.556 0.000 0.000 0.372 32 H C -0.622 174.719 175.328 0.022 0.000 1.158 32 H CA -0.417 55.651 56.048 0.034 0.000 1.159 32 H CB 2.210 31.985 29.762 0.022 0.000 1.757 32 H HN 0.521 nan 8.280 nan 0.000 0.546 33 S N 0.401 116.178 115.700 0.128 0.000 2.588 33 S HA 0.639 5.109 4.470 0.000 0.000 0.269 33 S C -1.120 173.519 174.600 0.065 0.000 1.157 33 S CA -0.767 57.479 58.200 0.077 0.000 0.824 33 S CB 1.077 64.304 63.200 0.045 0.000 1.126 33 S HN 0.865 nan 8.310 nan 0.000 0.464 34 V N -0.482 119.463 119.914 0.051 0.000 2.604 34 V HA 0.655 4.775 4.120 0.000 0.000 0.305 34 V C -0.386 175.736 176.094 0.046 0.000 1.043 34 V CA -0.795 61.533 62.300 0.046 0.000 0.888 34 V CB 1.334 33.181 31.823 0.042 0.000 0.995 34 V HN 1.073 nan 8.190 nan 0.000 0.429 35 N N 3.162 121.889 118.700 0.045 0.000 2.444 35 N HA 0.453 5.193 4.740 0.000 0.000 0.271 35 N C 0.258 175.810 175.510 0.070 0.000 1.069 35 N CA -0.709 52.370 53.050 0.050 0.000 0.965 35 N CB 1.316 39.828 38.487 0.041 0.000 1.092 35 N HN 0.846 nan 8.380 nan 0.000 0.476 36 L N 3.068 124.353 121.223 0.103 0.000 2.640 36 L HA 0.246 4.586 4.340 0.000 0.000 0.230 36 L C -0.156 176.858 176.870 0.239 0.000 1.123 36 L CA -0.087 54.857 54.840 0.173 0.000 0.900 36 L CB 0.264 42.484 42.059 0.269 0.000 1.146 36 L HN 0.518 nan 8.230 nan 0.000 0.484 37 L N 0.949 122.264 121.223 0.153 0.000 2.280 37 L HA 0.384 4.724 4.340 0.000 0.000 0.287 37 L C -0.070 176.859 176.870 0.099 0.000 1.023 37 L CA -0.305 54.620 54.840 0.141 0.000 0.819 37 L CB 1.164 43.261 42.059 0.063 0.000 1.212 37 L HN -0.100 nan 8.230 nan 0.000 0.420 38 E N 2.270 122.536 120.200 0.110 0.000 2.229 38 E HA 0.272 4.622 4.350 0.000 0.000 0.283 38 E C -0.541 176.119 176.600 0.099 0.000 1.030 38 E CA 0.001 56.455 56.400 0.090 0.000 0.836 38 E CB 0.959 30.711 29.700 0.087 0.000 1.068 38 E HN 0.653 nan 8.360 nan 0.000 0.401 39 D N 1.163 121.613 120.400 0.084 0.000 2.620 39 D HA 0.191 4.832 4.640 0.000 0.000 0.260 39 D C -0.807 175.545 176.300 0.087 0.000 1.367 39 D CA -0.459 53.599 54.000 0.096 0.000 0.805 39 D CB 0.326 41.165 40.800 0.065 0.000 1.096 39 D HN 0.113 nan 8.370 nan 0.000 0.488 40 S N -0.223 115.525 115.700 0.079 0.000 2.536 40 S HA 0.710 5.181 4.470 0.000 0.000 0.298 40 S C -1.018 173.637 174.600 0.092 0.000 1.083 40 S CA -0.858 57.353 58.200 0.018 0.000 0.995 40 S CB 1.108 64.302 63.200 -0.009 0.000 1.058 40 S HN 0.581 nan 8.310 nan 0.000 0.488 41 H N -0.898 118.195 119.070 0.039 0.000 3.037 41 H HA 0.543 5.099 4.556 0.000 0.000 0.355 41 H C -0.630 174.710 175.328 0.020 0.000 1.263 41 H CA -1.128 54.941 56.048 0.036 0.000 1.129 41 H CB 0.504 30.300 29.762 0.057 0.000 1.861 41 H HN 0.624 nan 8.280 nan 0.000 0.546 45 K N 0.082 120.490 120.400 0.014 0.000 2.482 45 K HA 0.650 4.970 4.320 0.000 0.000 0.257 45 K C -0.845 175.742 176.600 -0.022 0.000 0.969 45 K CA -0.902 55.331 56.287 -0.090 0.000 0.842 45 K CB 2.532 34.922 32.500 -0.183 0.000 1.359 45 K HN -0.006 nan 8.250 nan 0.000 0.441 46 L N 2.307 123.525 121.223 -0.008 0.000 2.264 46 L HA 0.364 4.704 4.340 0.000 0.000 0.287 46 L C -0.436 176.504 176.870 0.116 0.000 1.039 46 L CA -0.762 54.130 54.840 0.086 0.000 0.829 46 L CB 0.612 42.736 42.059 0.110 0.000 1.211 46 L HN 0.618 nan 8.230 nan 0.000 0.427 47 c N 2.159 120.843 118.600 0.141 0.000 2.484 47 c HA 0.593 5.163 4.570 0.000 0.000 0.409 47 c C 0.945 175.137 174.090 0.170 0.000 1.434 47 c CA -0.746 55.658 56.329 0.126 0.000 1.913 47 c CB 1.692 44.257 42.510 0.092 0.000 2.028 47 c HN 0.875 nan 8.230 nan 0.000 0.516 48 R N 0.348 120.914 120.500 0.109 0.000 2.523 48 R HA 0.522 4.862 4.340 0.000 0.000 0.229 48 R C 0.968 177.341 176.300 0.121 0.000 1.265 48 R CA 0.294 56.454 56.100 0.099 0.000 1.081 48 R CB -0.684 29.636 30.300 0.034 0.000 1.540 48 R HN 0.923 nan 8.270 nan 0.000 0.560 49 G N -0.409 108.412 108.800 0.035 0.000 2.344 49 G HA2 -0.191 3.769 3.960 0.000 0.000 0.311 49 G HA3 -0.191 3.769 3.960 0.000 0.000 0.311 49 G C 1.033 175.937 174.900 0.006 0.000 0.765 49 G CA 1.226 46.334 45.100 0.013 0.000 0.836 49 G HN 1.373 nan 8.290 nan 0.000 0.488 50 G N -1.658 107.150 108.800 0.013 0.000 2.187 50 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 50 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 50 G C 0.298 175.197 174.900 -0.003 0.000 1.000 50 G CA 0.661 45.764 45.100 0.006 0.000 0.718 50 G HN 1.036 nan 8.290 nan 0.000 0.519 51 I N 0.100 120.668 120.570 -0.003 0.000 2.608 51 I HA 0.642 4.813 4.170 0.000 0.000 0.295 51 I C 0.678 176.777 176.117 -0.031 0.000 1.049 51 I CA -0.916 60.371 61.300 -0.022 0.000 1.063 51 I CB 2.033 40.008 38.000 -0.041 0.000 1.248 51 I HN 0.197 nan 8.210 nan 0.000 0.424 52 A N 7.462 130.251 122.820 -0.052 0.000 2.366 52 A HA 0.603 4.923 4.320 0.000 0.000 0.249 52 A C -2.404 175.062 177.584 -0.197 0.000 1.084 52 A CA -1.046 50.932 52.037 -0.100 0.000 0.794 52 A CB -0.256 18.696 19.000 -0.079 0.000 1.034 52 A HN 0.455 nan 8.150 nan 0.000 0.491 53 P HA 0.305 nan 4.420 nan 0.000 0.278 53 P C -0.867 176.193 177.300 -0.399 0.000 1.258 53 P CA -0.488 62.205 63.100 -0.679 0.000 0.811 53 P CB 0.876 31.723 31.700 -1.421 0.000 1.063 54 L N 1.630 122.607 121.223 -0.410 0.000 2.283 54 L HA 0.275 4.615 4.340 0.000 0.000 0.287 54 L C 0.235 176.830 176.870 -0.459 0.000 1.073 54 L CA 0.059 54.614 54.840 -0.476 0.000 0.822 54 L CB -0.150 41.405 42.059 -0.841 0.000 1.186 54 L HN 0.301 nan 8.230 nan 0.000 0.436 55 Q N 4.240 123.832 119.800 -0.346 0.000 2.406 55 Q HA 0.240 4.580 4.340 0.000 0.000 0.242 55 Q C 0.625 176.456 176.000 -0.282 0.000 1.036 55 Q CA -0.110 55.535 55.803 -0.264 0.000 0.904 55 Q CB 0.765 29.399 28.738 -0.173 0.000 1.244 55 Q HN 0.878 nan 8.270 nan 0.000 0.478 56 L N 2.523 123.563 121.223 -0.306 0.000 2.217 56 L HA -0.014 4.326 4.340 0.000 0.000 0.211 56 L C 1.567 178.343 176.870 -0.155 0.000 1.107 56 L CA 0.737 55.410 54.840 -0.278 0.000 0.783 56 L CB -0.735 41.161 42.059 -0.272 0.000 0.919 56 L HN 1.017 nan 8.230 nan 0.000 0.442 57 G N 1.790 110.515 108.800 -0.124 0.000 2.698 57 G HA2 -0.453 3.507 3.960 0.000 0.000 0.337 57 G HA3 -0.453 3.507 3.960 0.000 0.000 0.337 57 G C 1.089 175.957 174.900 -0.053 0.000 1.196 57 G CA 0.837 45.892 45.100 -0.076 0.000 0.965 57 G HN 0.371 nan 8.290 nan 0.000 0.550 58 K N 0.960 121.338 120.400 -0.038 0.000 2.366 58 K HA 0.147 4.467 4.320 0.000 0.000 0.198 58 K C 1.133 177.724 176.600 -0.015 0.000 1.044 58 K CA 1.297 57.572 56.287 -0.020 0.000 0.973 58 K CB -0.734 31.762 32.500 -0.007 0.000 0.767 58 K HN 0.557 nan 8.250 nan 0.000 0.475 59 c N 2.271 120.856 118.600 -0.025 0.000 2.349 59 c HA 0.441 5.011 4.570 0.000 0.000 0.361 59 c C 0.289 174.366 174.090 -0.022 0.000 1.189 59 c CA -0.986 55.337 56.329 -0.009 0.000 2.155 59 c CB 1.006 43.522 42.510 0.009 0.000 2.336 59 c HN 0.638 nan 8.230 nan 0.000 0.540 60 N N -0.444 118.260 118.700 0.007 0.000 2.545 60 N HA 0.519 5.259 4.740 0.000 0.000 0.289 60 N C 0.190 175.742 175.510 0.069 0.000 1.279 60 N CA -0.807 52.253 53.050 0.015 0.000 0.824 60 N CB 0.174 38.678 38.487 0.029 0.000 1.395 60 N HN 0.303 nan 8.380 nan 0.000 0.526 61 I N 0.164 120.787 120.570 0.088 0.000 2.145 61 I HA -0.284 3.886 4.170 0.000 0.000 0.244 61 I C 2.358 178.532 176.117 0.095 0.000 1.075 61 I CA 2.105 63.489 61.300 0.141 0.000 1.332 61 I CB -1.052 36.936 38.000 -0.019 0.000 1.033 61 I HN 0.812 nan 8.210 nan 0.000 0.410 62 A N 0.352 123.206 122.820 0.056 0.000 1.873 62 A HA -0.184 4.136 4.320 0.000 0.000 0.218 62 A C 2.542 180.106 177.584 -0.033 0.000 1.193 62 A CA 2.186 54.156 52.037 -0.111 0.000 0.629 62 A CB -1.668 17.089 19.000 -0.406 0.000 0.826 62 A HN 0.463 nan 8.150 nan 0.000 0.447 63 G N -1.763 107.044 108.800 0.012 0.000 2.440 63 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 63 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 63 G C 1.377 176.355 174.900 0.129 0.000 1.154 63 G CA 1.257 46.398 45.100 0.068 0.000 0.767 63 G HN 0.714 nan 8.290 nan 0.000 0.552 64 W N 1.288 122.544 121.300 -0.073 0.000 2.379 64 W HA 0.076 4.736 4.660 0.000 0.000 0.307 64 W C 2.236 178.708 176.519 -0.078 0.000 1.200 64 W CA 1.096 58.391 57.345 -0.083 0.000 1.297 64 W CB -0.545 28.827 29.460 -0.147 0.000 1.140 64 W HN 0.143 nan 8.180 nan 0.000 0.507 65 L N -0.002 121.022 121.223 -0.330 0.000 2.109 65 L HA -0.149 4.191 4.340 0.000 0.000 0.207 65 L C 2.494 179.258 176.870 -0.176 0.000 1.086 65 L CA 0.934 55.455 54.840 -0.533 0.000 0.760 65 L CB -0.924 40.821 42.059 -0.524 0.000 0.910 65 L HN -0.018 nan 8.230 nan 0.000 0.437 66 L N -0.212 120.922 121.223 -0.148 0.000 2.240 66 L HA 0.056 4.396 4.340 0.000 0.000 0.211 66 L C 1.157 178.000 176.870 -0.045 0.000 1.106 66 L CA 0.688 55.382 54.840 -0.244 0.000 0.793 66 L CB -0.540 41.128 42.059 -0.652 0.000 0.927 66 L HN 0.515 nan 8.230 nan 0.000 0.446 67 G N 1.351 110.181 108.800 0.050 0.000 2.303 67 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 67 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 67 G C 0.019 175.015 174.900 0.159 0.000 1.106 67 G CA -0.113 45.048 45.100 0.102 0.000 0.900 67 G HN 0.370 nan 8.290 nan 0.000 0.495 68 N N 0.405 119.219 118.700 0.190 0.000 2.356 68 N HA 0.088 4.828 4.740 0.000 0.000 0.252 68 N C -0.425 175.120 175.510 0.059 0.000 1.241 68 N CA -0.532 52.601 53.050 0.138 0.000 0.861 68 N CB 0.972 39.535 38.487 0.126 0.000 1.075 68 N HN 0.093 nan 8.380 nan 0.000 0.461 69 P HA -0.096 nan 4.420 nan 0.000 0.218 69 P C 0.242 177.637 177.300 0.159 0.000 1.146 69 P CA 1.179 64.308 63.100 0.048 0.000 0.813 69 P CB 0.260 32.022 31.700 0.103 0.000 0.778 70 E N -1.726 118.552 120.200 0.131 0.000 2.403 70 E HA 0.063 4.413 4.350 0.000 0.000 0.187 70 E C 0.233 176.890 176.600 0.096 0.000 1.073 70 E CA 0.219 56.697 56.400 0.130 0.000 0.888 70 E CB -0.570 29.180 29.700 0.084 0.000 1.035 70 E HN 0.285 nan 8.360 nan 0.000 0.471 71 c N 0.092 118.746 118.600 0.090 0.000 3.240 71 c HA 0.199 4.769 4.570 0.000 0.000 0.271 71 c C 1.358 175.493 174.090 0.075 0.000 1.534 71 c CA -0.836 55.539 56.329 0.076 0.000 1.796 71 c CB -0.224 42.344 42.510 0.096 0.000 2.892 71 c HN 0.187 nan 8.230 nan 0.000 0.566 72 D N 1.745 122.186 120.400 0.068 0.000 2.271 72 D HA -0.116 4.524 4.640 0.000 0.000 0.207 72 D C 1.919 178.249 176.300 0.051 0.000 0.983 72 D CA 1.042 55.068 54.000 0.043 0.000 0.878 72 D CB -0.092 40.723 40.800 0.026 0.000 0.920 72 D HN 0.489 nan 8.370 nan 0.000 0.479 73 L N -0.116 121.136 121.223 0.049 0.000 2.131 73 L HA -0.129 4.211 4.340 0.000 0.000 0.210 73 L C 2.132 179.015 176.870 0.023 0.000 1.092 73 L CA 0.718 55.576 54.840 0.029 0.000 0.759 73 L CB -0.256 41.808 42.059 0.008 0.000 0.903 73 L HN 0.122 nan 8.230 nan 0.000 0.435 74 L N -0.953 120.289 121.223 0.032 0.000 2.395 74 L HA -0.124 4.216 4.340 0.000 0.000 0.218 74 L C 2.326 179.296 176.870 0.167 0.000 1.130 74 L CA 0.246 55.110 54.840 0.041 0.000 0.826 74 L CB -0.391 41.672 42.059 0.006 0.000 0.941 74 L HN 0.253 nan 8.230 nan 0.000 0.451 75 L N 0.275 121.584 121.223 0.144 0.000 2.189 75 L HA -0.223 4.117 4.340 0.000 0.000 0.214 75 L C 2.704 179.668 176.870 0.156 0.000 1.097 75 L CA 1.964 56.888 54.840 0.140 0.000 0.764 75 L CB -0.960 41.124 42.059 0.041 0.000 0.900 75 L HN 0.503 nan 8.230 nan 0.000 0.436 76 T N -4.202 110.428 114.554 0.126 0.000 3.067 76 T HA 0.102 4.452 4.350 0.000 0.000 0.257 76 T C 0.744 175.535 174.700 0.151 0.000 1.105 76 T CA -0.196 61.975 62.100 0.119 0.000 1.104 76 T CB -0.350 68.561 68.868 0.072 0.000 0.925 76 T HN -0.018 nan 8.240 nan 0.000 0.498 77 V N 3.363 123.376 119.914 0.165 0.000 2.572 77 V HA 0.412 4.532 4.120 0.000 0.000 0.291 77 V C 1.098 177.348 176.094 0.260 0.000 1.039 77 V CA 0.364 62.755 62.300 0.152 0.000 1.055 77 V CB 0.965 32.812 31.823 0.039 0.000 0.969 77 V HN 0.692 nan 8.190 nan 0.000 0.482 78 S N 1.284 117.088 115.700 0.174 0.000 2.911 78 S HA 0.289 4.759 4.470 0.000 0.000 0.261 78 S C 0.137 174.687 174.600 -0.083 0.000 1.021 78 S CA 0.164 58.402 58.200 0.062 0.000 1.222 78 S CB 0.528 63.868 63.200 0.235 0.000 1.171 78 S HN 0.770 nan 8.310 nan 0.000 0.669 79 S N 0.704 116.435 115.700 0.053 0.000 2.533 79 S HA 0.785 5.255 4.470 0.000 0.000 0.271 79 S C -1.965 172.673 174.600 0.064 0.000 1.143 79 S CA -0.649 57.460 58.200 -0.152 0.000 0.891 79 S CB 1.006 64.129 63.200 -0.128 0.000 1.105 79 S HN 0.866 nan 8.310 nan 0.000 0.468 80 W N 1.898 123.101 121.300 -0.161 0.000 3.153 80 W HA 0.548 5.209 4.660 0.000 0.000 0.316 80 W C 0.138 176.582 176.519 -0.125 0.000 1.255 80 W CA -0.213 57.023 57.345 -0.182 0.000 1.192 80 W CB 0.283 29.591 29.460 -0.252 0.000 1.400 80 W HN 0.542 nan 8.180 nan 0.000 0.568 81 S N -0.036 115.687 115.700 0.039 0.000 2.503 81 S HA 0.375 4.845 4.470 0.000 0.000 0.215 81 S C -0.246 174.541 174.600 0.311 0.000 1.003 81 S CA 0.897 59.145 58.200 0.079 0.000 0.910 81 S CB -0.430 62.833 63.200 0.104 0.000 0.790 81 S HN 1.107 nan 8.310 nan 0.000 0.514 82 Y N -1.840 118.610 120.300 0.251 0.000 2.721 82 Y HA 0.588 5.139 4.550 0.000 0.000 0.357 82 Y C -1.821 174.114 175.900 0.057 0.000 1.183 82 Y CA -1.856 56.353 58.100 0.182 0.000 1.231 82 Y CB 0.122 38.605 38.460 0.039 0.000 1.390 82 Y HN -0.011 nan 8.280 nan 0.000 0.488 83 I N 2.774 123.392 120.570 0.079 0.000 2.437 83 I HA 0.649 4.820 4.170 0.000 0.000 0.298 83 I C -0.791 175.277 176.117 -0.083 0.000 0.984 83 I CA -1.462 59.703 61.300 -0.227 0.000 1.214 83 I CB 1.845 39.629 38.000 -0.360 0.000 1.365 83 I HN 0.499 nan 8.210 nan 0.000 0.469 84 V N 5.247 125.052 119.914 -0.183 0.000 2.407 84 V HA 0.326 4.446 4.120 0.000 0.000 0.291 84 V C -0.231 175.785 176.094 -0.130 0.000 1.018 84 V CA -0.646 61.598 62.300 -0.093 0.000 0.842 84 V CB 1.529 33.313 31.823 -0.065 0.000 0.996 84 V HN 0.695 nan 8.190 nan 0.000 0.426 85 E N 2.288 122.432 120.200 -0.093 0.000 2.214 85 E HA 0.628 4.978 4.350 0.000 0.000 0.274 85 E C -0.208 176.358 176.600 -0.057 0.000 0.977 85 E CA -0.405 55.944 56.400 -0.084 0.000 0.827 85 E CB 2.258 31.916 29.700 -0.070 0.000 1.130 85 E HN 0.843 nan 8.360 nan 0.000 0.394 86 T N -1.864 112.660 114.554 -0.049 0.000 2.919 86 T HA 0.162 4.512 4.350 0.000 0.000 0.282 86 T C 1.190 175.877 174.700 -0.021 0.000 1.020 86 T CA -0.386 61.695 62.100 -0.032 0.000 0.994 86 T CB 1.324 70.174 68.868 -0.031 0.000 1.180 86 T HN 0.381 nan 8.240 nan 0.000 0.566 87 S N 0.264 115.957 115.700 -0.012 0.000 2.507 87 S HA -0.063 4.407 4.470 0.000 0.000 0.235 87 S C 0.752 175.348 174.600 -0.006 0.000 0.988 87 S CA 0.298 58.495 58.200 -0.005 0.000 0.944 87 S CB -0.662 62.539 63.200 0.001 0.000 0.762 87 S HN 0.717 nan 8.310 nan 0.000 0.526 88 N N 1.136 119.829 118.700 -0.010 0.000 2.338 88 N HA 0.197 4.937 4.740 0.000 0.000 0.251 88 N C -0.992 174.511 175.510 -0.013 0.000 1.199 88 N CA -0.067 52.977 53.050 -0.009 0.000 0.879 88 N CB 0.879 39.361 38.487 -0.008 0.000 1.159 88 N HN 0.178 nan 8.380 nan 0.000 0.514 89 S N 1.275 116.965 115.700 -0.016 0.000 3.530 89 S HA 0.127 4.597 4.470 0.000 0.000 0.279 89 S C 0.431 175.025 174.600 -0.010 0.000 1.280 89 S CA -0.366 57.822 58.200 -0.019 0.000 0.946 89 S CB 0.339 63.522 63.200 -0.029 0.000 1.501 89 S HN 0.192 nan 8.310 nan 0.000 0.498 90 D N 1.442 121.838 120.400 -0.006 0.000 2.454 90 D HA 0.030 4.671 4.640 0.000 0.000 0.219 90 D C -0.196 176.105 176.300 0.002 0.000 1.081 90 D CA 0.149 54.147 54.000 -0.003 0.000 0.867 90 D CB -0.030 40.770 40.800 -0.000 0.000 1.054 90 D HN 0.363 nan 8.370 nan 0.000 0.500 91 N N 1.079 119.784 118.700 0.008 0.000 2.406 91 N HA 0.308 5.048 4.740 0.000 0.000 0.269 91 N C 0.648 176.172 175.510 0.023 0.000 1.210 91 N CA 0.007 53.070 53.050 0.022 0.000 0.966 91 N CB 1.279 39.784 38.487 0.031 0.000 1.293 91 N HN 0.091 nan 8.380 nan 0.000 0.491 92 G N 0.391 109.200 108.800 0.014 0.000 2.665 92 G HA2 0.108 4.068 3.960 0.000 0.000 0.204 92 G HA3 0.108 4.068 3.960 0.000 0.000 0.204 92 G C -0.458 174.454 174.900 0.021 0.000 1.883 92 G CA -0.365 44.726 45.100 -0.015 0.000 0.734 92 G HN 0.423 nan 8.290 nan 0.000 0.811 93 T N 0.204 114.752 114.554 -0.010 0.000 2.747 93 T HA 0.337 4.687 4.350 0.000 0.000 0.301 93 T C 1.460 176.268 174.700 0.180 0.000 0.952 93 T CA -0.004 62.137 62.100 0.068 0.000 0.983 93 T CB 0.521 69.375 68.868 -0.024 0.000 0.930 93 T HN 0.667 nan 8.240 nan 0.000 0.494 94 c N 2.074 120.800 118.600 0.209 0.000 2.446 94 c HA 0.121 4.692 4.570 0.000 0.000 0.277 94 c C 1.237 175.434 174.090 0.178 0.000 1.275 94 c CA -0.594 55.802 56.329 0.111 0.000 1.727 94 c CB -1.593 40.917 42.510 0.001 0.000 2.010 94 c HN 0.808 nan 8.230 nan 0.000 0.486 95 Y N 4.974 125.396 120.300 0.203 0.000 2.359 95 Y HA 0.378 4.928 4.550 0.000 0.000 0.334 95 Y C -1.884 174.184 175.900 0.279 0.000 1.058 95 Y CA -2.457 55.797 58.100 0.256 0.000 1.244 95 Y CB 0.541 39.205 38.460 0.341 0.000 1.187 95 Y HN 0.216 nan 8.280 nan 0.000 0.510 96 P HA 0.274 nan 4.420 nan 0.000 0.268 96 P C -0.264 177.203 177.300 0.280 0.000 1.204 96 P CA 0.426 63.618 63.100 0.153 0.000 0.768 96 P CB 1.208 32.907 31.700 -0.002 0.000 0.842 97 G N 1.507 110.445 108.800 0.229 0.000 2.320 97 G HA2 0.276 4.237 3.960 0.000 0.000 0.296 97 G HA3 0.276 4.237 3.960 0.000 0.000 0.296 97 G C -2.139 172.840 174.900 0.131 0.000 1.306 97 G CA -0.574 44.617 45.100 0.152 0.000 0.836 97 G HN 0.540 nan 8.290 nan 0.000 0.517 98 D N -0.782 119.638 120.400 0.034 0.000 2.193 98 D HA 0.586 5.226 4.640 0.000 0.000 0.244 98 D C -1.116 175.208 176.300 0.041 0.000 1.064 98 D CA -0.534 53.488 54.000 0.036 0.000 0.845 98 D CB 1.235 42.026 40.800 -0.017 0.000 1.148 98 D HN 0.254 nan 8.370 nan 0.000 0.464 99 F N 5.566 125.502 119.950 -0.024 0.000 2.313 99 F HA 0.323 4.850 4.527 0.000 0.000 0.369 99 F C -0.041 175.755 175.800 -0.007 0.000 1.109 99 F CA -1.136 56.849 58.000 -0.025 0.000 1.132 99 F CB 0.404 39.294 39.000 -0.184 0.000 1.291 99 F HN 0.230 nan 8.300 nan 0.000 0.496 100 I N 5.875 126.483 120.570 0.064 0.000 2.668 100 I HA -0.049 4.121 4.170 0.000 0.000 0.285 100 I C 0.471 176.836 176.117 0.413 0.000 1.168 100 I CA 0.289 61.656 61.300 0.112 0.000 1.424 100 I CB -0.070 37.840 38.000 -0.149 0.000 1.377 100 I HN 0.651 nan 8.210 nan 0.000 0.560 101 D N 4.643 125.258 120.400 0.358 0.000 2.708 101 D HA -0.294 4.346 4.640 0.000 0.000 0.236 101 D C 0.933 177.607 176.300 0.624 0.000 1.146 101 D CA 0.692 54.955 54.000 0.438 0.000 0.662 101 D CB -1.181 39.843 40.800 0.373 0.000 1.059 101 D HN 0.705 nan 8.370 nan 0.000 0.428 102 Y N 0.884 121.365 120.300 0.301 0.000 2.145 102 Y HA -0.204 4.347 4.550 0.000 0.000 0.286 102 Y C 2.035 177.889 175.900 -0.078 0.000 1.145 102 Y CA 2.331 60.419 58.100 -0.020 0.000 1.148 102 Y CB 0.029 38.353 38.460 -0.226 0.000 0.981 102 Y HN -0.011 nan 8.280 nan 0.000 0.507 103 E N 0.260 120.437 120.200 -0.038 0.000 2.118 103 E HA -0.180 4.170 4.350 0.000 0.000 0.195 103 E C 2.102 178.647 176.600 -0.091 0.000 0.992 103 E CA 1.483 57.795 56.400 -0.147 0.000 0.804 103 E CB -0.225 29.468 29.700 -0.012 0.000 0.741 103 E HN 0.456 nan 8.360 nan 0.000 0.458 104 E N 0.066 120.315 120.200 0.082 0.000 2.077 104 E HA -0.150 4.200 4.350 0.000 0.000 0.193 104 E C 2.070 178.695 176.600 0.041 0.000 0.989 104 E CA 0.504 57.004 56.400 0.168 0.000 0.800 104 E CB -0.298 29.637 29.700 0.392 0.000 0.746 104 E HN 0.181 nan 8.360 nan 0.000 0.452 105 L N 1.543 122.678 121.223 -0.147 0.000 1.989 105 L HA -0.181 4.159 4.340 0.000 0.000 0.211 105 L C 2.290 178.887 176.870 -0.456 0.000 1.071 105 L CA 1.784 56.209 54.840 -0.693 0.000 0.749 105 L CB -0.400 41.028 42.059 -1.052 0.000 0.890 105 L HN -0.043 nan 8.230 nan 0.000 0.431 106 R N -0.686 119.531 120.500 -0.470 0.000 2.117 106 R HA -0.237 4.103 4.340 0.000 0.000 0.243 106 R C 2.209 178.392 176.300 -0.196 0.000 1.143 106 R CA 1.568 57.442 56.100 -0.378 0.000 0.968 106 R CB -0.368 29.645 30.300 -0.479 0.000 0.863 106 R HN 0.415 nan 8.270 nan 0.000 0.444 107 E N 0.590 120.704 120.200 -0.144 0.000 2.072 107 E HA -0.173 4.177 4.350 0.000 0.000 0.191 107 E C 1.950 178.534 176.600 -0.025 0.000 0.985 107 E CA 1.291 57.657 56.400 -0.057 0.000 0.801 107 E CB 0.060 29.751 29.700 -0.014 0.000 0.750 107 E HN 0.181 nan 8.360 nan 0.000 0.452 108 Q N -0.365 119.411 119.800 -0.040 0.000 2.124 108 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 108 Q C 2.009 178.017 176.000 0.013 0.000 0.977 108 Q CA 0.842 56.643 55.803 -0.003 0.000 0.850 108 Q CB -0.236 28.481 28.738 -0.036 0.000 0.901 108 Q HN 0.295 nan 8.270 nan 0.000 0.429 109 L N 0.685 121.899 121.223 -0.015 0.000 2.353 109 L HA -0.079 4.262 4.340 0.000 0.000 0.220 109 L C 2.268 179.224 176.870 0.144 0.000 1.133 109 L CA 1.099 55.993 54.840 0.090 0.000 0.798 109 L CB -0.895 41.203 42.059 0.065 0.000 0.922 109 L HN 0.041 nan 8.230 nan 0.000 0.445 110 S N -0.371 115.374 115.700 0.074 0.000 2.380 110 S HA -0.197 4.273 4.470 0.000 0.000 0.229 110 S C 1.727 176.380 174.600 0.089 0.000 1.043 110 S CA 1.794 60.038 58.200 0.074 0.000 1.038 110 S CB -0.228 62.992 63.200 0.034 0.000 0.872 110 S HN 0.684 nan 8.310 nan 0.000 0.456 111 S N -0.061 115.683 115.700 0.075 0.000 2.582 111 S HA 0.327 4.798 4.470 0.000 0.000 0.234 111 S C -0.018 174.605 174.600 0.039 0.000 0.961 111 S CA -0.516 57.714 58.200 0.050 0.000 0.953 111 S CB 0.279 63.501 63.200 0.037 0.000 0.800 111 S HN 0.101 nan 8.310 nan 0.000 0.471 112 V N 3.602 123.569 119.914 0.087 0.000 2.406 112 V HA 0.281 4.401 4.120 0.000 0.000 0.272 112 V C 1.304 177.275 176.094 -0.205 0.000 1.043 112 V CA 0.098 62.425 62.300 0.045 0.000 0.915 112 V CB 0.962 32.929 31.823 0.241 0.000 0.988 112 V HN 0.627 nan 8.190 nan 0.000 0.466 113 S N 2.759 118.228 115.700 -0.385 0.000 2.470 113 S HA 0.172 4.642 4.470 0.000 0.000 0.222 113 S C 0.675 174.569 174.600 -1.178 0.000 1.024 113 S CA 0.338 58.134 58.200 -0.674 0.000 0.931 113 S CB 0.179 63.165 63.200 -0.357 0.000 0.791 113 S HN 1.024 nan 8.310 nan 0.000 0.513 114 S N 0.141 115.306 115.700 -0.891 0.000 2.643 114 S HA 0.715 5.186 4.470 0.000 0.000 0.266 114 S C -1.411 173.041 174.600 -0.246 0.000 1.130 114 S CA -1.065 56.625 58.200 -0.850 0.000 0.817 114 S CB 0.724 63.651 63.200 -0.455 0.000 1.107 114 S HN 0.798 nan 8.310 nan 0.000 0.471 115 F N -0.962 119.044 119.950 0.094 0.000 2.685 115 F HA 0.859 5.386 4.527 0.000 0.000 0.315 115 F C -1.125 174.812 175.800 0.229 0.000 1.126 115 F CA -1.468 56.659 58.000 0.211 0.000 0.950 115 F CB 0.758 39.972 39.000 0.356 0.000 1.360 115 F HN 0.652 nan 8.300 nan 0.000 0.469 116 E N 1.435 121.983 120.200 0.581 0.000 2.121 116 E HA 0.229 4.579 4.350 0.000 0.000 0.255 116 E C -0.899 175.922 176.600 0.368 0.000 0.906 116 E CA -0.741 55.896 56.400 0.395 0.000 0.745 116 E CB 1.448 31.266 29.700 0.197 0.000 1.155 116 E HN 0.535 nan 8.360 nan 0.000 0.424 117 K N 3.982 124.584 120.400 0.337 0.000 2.350 117 K HA 0.272 4.592 4.320 0.000 0.000 0.279 117 K C -0.796 175.921 176.600 0.196 0.000 1.027 117 K CA -0.042 56.251 56.287 0.010 0.000 0.969 117 K CB 0.387 32.854 32.500 -0.055 0.000 0.954 117 K HN 0.407 nan 8.250 nan 0.000 0.474 118 F N -0.176 119.663 119.950 -0.185 0.000 2.662 118 F HA 0.307 4.835 4.527 0.000 0.000 0.312 118 F C -0.903 174.762 175.800 -0.226 0.000 1.113 118 F CA -1.185 56.747 58.000 -0.114 0.000 0.951 118 F CB 1.290 40.208 39.000 -0.137 0.000 1.344 118 F HN 0.457 nan 8.300 nan 0.000 0.462 119 E N 2.879 122.908 120.200 -0.284 0.000 1.932 119 E HA 0.195 4.545 4.350 0.000 0.000 0.259 119 E C 1.008 177.266 176.600 -0.570 0.000 1.099 119 E CA -0.304 55.666 56.400 -0.717 0.000 0.970 119 E CB 0.480 29.803 29.700 -0.630 0.000 1.143 119 E HN 0.823 nan 8.360 nan 0.000 0.441 120 I N 3.386 123.360 120.570 -0.994 0.000 2.194 120 I HA -0.234 3.936 4.170 0.000 0.000 0.246 120 I C -0.101 175.567 176.117 -0.749 0.000 1.093 120 I CA 1.459 62.147 61.300 -1.021 0.000 1.355 120 I CB 0.205 37.280 38.000 -1.541 0.000 1.046 120 I HN 0.377 nan 8.210 nan 0.000 0.413 121 F N 1.541 121.267 119.950 -0.373 0.000 2.564 121 F HA 0.406 4.933 4.527 0.000 0.000 0.368 121 F C -2.308 173.325 175.800 -0.278 0.000 1.127 121 F CA -2.319 55.502 58.000 -0.298 0.000 1.170 121 F CB 0.643 39.535 39.000 -0.180 0.000 1.397 121 F HN -0.148 nan 8.300 nan 0.000 0.493 122 P HA -0.100 nan 4.420 nan 0.000 0.260 122 P C 0.772 178.030 177.300 -0.069 0.000 1.172 122 P CA 0.333 63.358 63.100 -0.124 0.000 0.760 122 P CB 0.843 32.480 31.700 -0.104 0.000 0.773 123 K N 3.066 123.471 120.400 0.008 0.000 2.063 123 K HA -0.153 4.167 4.320 0.000 0.000 0.208 123 K C 1.346 178.004 176.600 0.097 0.000 1.048 123 K CA 2.075 58.440 56.287 0.130 0.000 0.928 123 K CB -0.424 32.151 32.500 0.125 0.000 0.713 123 K HN 0.506 nan 8.250 nan 0.000 0.442 124 T N -1.971 112.603 114.554 0.033 0.000 3.215 124 T HA 0.035 4.385 4.350 0.000 0.000 0.254 124 T C 1.019 175.709 174.700 -0.016 0.000 1.149 124 T CA 0.713 62.826 62.100 0.021 0.000 1.042 124 T CB 0.005 68.882 68.868 0.014 0.000 0.966 124 T HN 0.285 nan 8.240 nan 0.000 0.534 125 S N -1.775 113.882 115.700 -0.071 0.000 2.702 125 S HA 0.237 4.707 4.470 0.000 0.000 0.257 125 S C 1.226 175.681 174.600 -0.242 0.000 0.981 125 S CA -0.210 57.921 58.200 -0.114 0.000 1.414 125 S CB -0.106 63.041 63.200 -0.088 0.000 1.239 125 S HN 0.270 nan 8.310 nan 0.000 0.676 126 S N 0.672 116.096 115.700 -0.460 0.000 2.486 126 S HA 0.234 4.704 4.470 0.000 0.000 0.220 126 S C -0.386 173.593 174.600 -1.035 0.000 1.011 126 S CA -0.152 57.494 58.200 -0.922 0.000 0.921 126 S CB -0.235 62.107 63.200 -1.429 0.000 0.785 126 S HN 0.780 nan 8.310 nan 0.000 0.517 127 W N 1.610 122.867 121.300 -0.072 0.000 2.165 127 W HA 0.441 5.101 4.660 0.000 0.000 0.288 127 W C -2.579 173.938 176.519 -0.005 0.000 0.900 127 W CA -1.914 55.406 57.345 -0.041 0.000 1.914 127 W CB -0.109 29.312 29.460 -0.065 0.000 2.091 127 W HN 0.027 nan 8.180 nan 0.000 0.399 128 P HA -0.174 nan 4.420 nan 0.000 0.218 128 P C 0.752 178.059 177.300 0.011 0.000 1.148 128 P CA 1.594 64.715 63.100 0.034 0.000 0.822 128 P CB 0.322 32.017 31.700 -0.008 0.000 0.784 129 N N -0.957 117.746 118.700 0.006 0.000 2.320 129 N HA 0.062 4.802 4.740 0.000 0.000 0.237 129 N C -0.184 174.963 175.510 -0.605 0.000 1.129 129 N CA 0.220 53.132 53.050 -0.229 0.000 0.854 129 N CB 0.081 38.408 38.487 -0.267 0.000 1.083 129 N HN 0.361 nan 8.380 nan 0.000 0.504 130 H N -0.305 118.719 119.070 -0.077 0.000 2.996 130 H HA 0.161 4.717 4.556 0.000 0.000 0.368 130 H C -0.763 174.513 175.328 -0.087 0.000 1.185 130 H CA -0.623 55.327 56.048 -0.164 0.000 1.160 130 H CB 2.230 31.819 29.762 -0.288 0.000 1.820 130 H HN 0.009 nan 8.280 nan 0.000 0.547 131 E N 1.459 121.658 120.200 -0.002 0.000 2.324 131 E HA 0.080 4.430 4.350 0.000 0.000 0.271 131 E C -0.009 176.577 176.600 -0.024 0.000 1.028 131 E CA -0.117 56.270 56.400 -0.023 0.000 0.890 131 E CB 0.554 30.218 29.700 -0.060 0.000 1.004 131 E HN 0.685 nan 8.360 nan 0.000 0.431 132 T N 2.313 116.866 114.554 -0.001 0.000 3.327 132 T HA 0.265 4.615 4.350 0.000 0.000 0.244 132 T C 0.319 175.015 174.700 -0.007 0.000 1.074 132 T CA -0.670 61.436 62.100 0.010 0.000 1.156 132 T CB -0.205 68.729 68.868 0.111 0.000 1.087 132 T HN 0.608 nan 8.240 nan 0.000 0.575 133 R N 0.491 120.893 120.500 -0.162 0.000 3.470 133 R HA -0.180 4.161 4.340 0.000 0.000 0.202 133 R C 1.156 177.200 176.300 -0.427 0.000 0.997 133 R CA 0.986 56.937 56.100 -0.248 0.000 0.702 133 R CB -1.388 28.761 30.300 -0.252 0.000 1.167 133 R HN 0.704 nan 8.270 nan 0.000 0.568 134 G N 1.034 109.591 108.800 -0.405 0.000 3.455 134 G HA2 0.345 4.305 3.960 0.000 0.000 0.250 134 G HA3 0.345 4.305 3.960 0.000 0.000 0.250 134 G C 0.357 174.941 174.900 -0.526 0.000 1.071 134 G CA -0.127 44.593 45.100 -0.634 0.000 1.812 134 G HN 0.156 nan 8.290 nan 0.000 0.643 135 V N -2.173 117.495 119.914 -0.410 0.000 3.019 135 V HA 0.979 5.099 4.120 0.000 0.000 0.317 135 V C -0.169 175.880 176.094 -0.075 0.000 1.094 135 V CA -0.815 61.405 62.300 -0.132 0.000 1.000 135 V CB 1.845 33.645 31.823 -0.038 0.000 1.060 135 V HN 0.199 nan 8.190 nan 0.000 0.443 136 T N 0.065 114.709 114.554 0.150 0.000 2.853 136 T HA 0.664 5.014 4.350 0.000 0.000 0.311 136 T C 0.580 175.394 174.700 0.190 0.000 1.307 136 T CA 0.231 62.468 62.100 0.228 0.000 1.019 136 T CB 1.790 70.985 68.868 0.545 0.000 1.264 136 T HN 1.492 nan 8.240 nan 0.000 0.497 137 A N 1.386 124.295 122.820 0.147 0.000 2.167 137 A HA 0.486 4.806 4.320 0.000 0.000 0.214 137 A C 2.220 179.862 177.584 0.096 0.000 1.151 137 A CA 1.360 53.456 52.037 0.098 0.000 0.735 137 A CB -0.779 18.259 19.000 0.064 0.000 0.802 137 A HN 1.147 nan 8.150 nan 0.000 0.467 138 A N -1.657 121.241 122.820 0.130 0.000 2.119 138 A HA 0.096 4.416 4.320 0.000 0.000 0.216 138 A C 0.985 178.626 177.584 0.094 0.000 1.152 138 A CA 1.085 53.172 52.037 0.082 0.000 0.708 138 A CB -0.511 18.503 19.000 0.024 0.000 0.805 138 A HN 0.532 nan 8.150 nan 0.000 0.460 139 c N 1.410 120.088 118.600 0.130 0.000 3.273 139 c HA 0.372 4.942 4.570 0.000 0.000 0.227 139 c C -2.529 171.620 174.090 0.099 0.000 1.409 139 c CA -1.631 54.734 56.329 0.060 0.000 1.516 139 c CB 0.037 42.527 42.510 -0.033 0.000 1.853 139 c HN 0.409 nan 8.230 nan 0.000 0.472 140 P HA 0.210 nan 4.420 nan 0.000 0.276 140 P C -1.301 176.104 177.300 0.175 0.000 1.244 140 P CA 0.089 63.257 63.100 0.113 0.000 0.801 140 P CB 1.390 33.130 31.700 0.066 0.000 1.006 141 Y N 1.215 121.532 120.300 0.027 0.000 2.361 141 Y HA 0.427 4.978 4.550 0.000 0.000 0.328 141 Y C 0.031 175.944 175.900 0.022 0.000 1.044 141 Y CA -0.304 57.811 58.100 0.024 0.000 1.085 141 Y CB 1.281 39.759 38.460 0.031 0.000 1.194 141 Y HN 0.756 nan 8.280 nan 0.000 0.438 142 A N 3.899 126.377 122.820 -0.570 0.000 2.687 142 A HA 0.021 4.342 4.320 0.000 0.000 0.299 142 A C 1.775 179.275 177.584 -0.139 0.000 1.497 142 A CA 1.835 53.644 52.037 -0.381 0.000 0.751 142 A CB -2.051 16.716 19.000 -0.388 0.000 1.048 142 A HN 2.545 nan 8.150 nan 0.000 0.464 143 G N -2.185 106.561 108.800 -0.091 0.000 2.435 143 G HA2 0.061 4.021 3.960 0.000 0.000 0.245 143 G HA3 0.061 4.021 3.960 0.000 0.000 0.245 143 G C 1.177 176.079 174.900 0.002 0.000 1.073 143 G CA 1.511 46.590 45.100 -0.034 0.000 0.638 143 G HN 2.552 nan 8.290 nan 0.000 0.521 144 A N 0.103 122.936 122.820 0.022 0.000 2.259 144 A HA 0.781 5.101 4.320 0.000 0.000 0.278 144 A C 0.807 178.436 177.584 0.076 0.000 1.107 144 A CA 0.920 52.986 52.037 0.048 0.000 0.828 144 A CB 0.553 19.589 19.000 0.060 0.000 1.111 144 A HN 1.028 nan 8.150 nan 0.000 0.498 145 S N -0.318 115.424 115.700 0.069 0.000 2.565 145 S HA 0.547 5.018 4.470 0.000 0.000 0.274 145 S C 0.344 175.012 174.600 0.112 0.000 1.309 145 S CA -0.082 58.169 58.200 0.085 0.000 1.043 145 S CB 1.009 64.243 63.200 0.056 0.000 0.939 145 S HN 0.855 nan 8.310 nan 0.000 0.504 146 S N 0.607 116.396 115.700 0.148 0.000 3.341 146 S HA 0.881 5.351 4.470 0.000 0.000 0.326 146 S C -1.894 172.873 174.600 0.279 0.000 1.178 146 S CA -0.435 57.870 58.200 0.174 0.000 1.002 146 S CB 0.662 63.964 63.200 0.170 0.000 1.385 146 S HN 0.543 nan 8.310 nan 0.000 0.710 147 F N -0.424 119.522 119.950 -0.006 0.000 3.122 147 F HA 0.536 5.063 4.527 0.000 0.000 0.325 147 F C -1.885 173.851 175.800 -0.107 0.000 1.162 147 F CA -1.138 56.822 58.000 -0.067 0.000 0.876 147 F CB 0.236 39.295 39.000 0.098 0.000 1.429 147 F HN 0.631 nan 8.300 nan 0.000 0.484 148 Y N 3.236 123.212 120.300 -0.540 0.000 2.497 148 Y HA 0.247 4.797 4.550 0.000 0.000 0.334 148 Y C 1.544 177.398 175.900 -0.076 0.000 1.199 148 Y CA -0.160 57.721 58.100 -0.366 0.000 1.425 148 Y CB 0.369 38.478 38.460 -0.584 0.000 1.291 148 Y HN 0.249 nan 8.280 nan 0.000 0.562 149 R N 1.157 121.720 120.500 0.105 0.000 2.119 149 R HA -0.050 4.291 4.340 0.000 0.000 0.222 149 R C 0.606 176.996 176.300 0.150 0.000 1.088 149 R CA 0.787 56.935 56.100 0.079 0.000 0.984 149 R CB -0.316 29.962 30.300 -0.035 0.000 0.884 149 R HN 0.650 nan 8.270 nan 0.000 0.447 150 N N 0.326 119.105 118.700 0.131 0.000 2.353 150 N HA 0.107 4.848 4.740 0.000 0.000 0.185 150 N C 0.362 175.971 175.510 0.165 0.000 1.098 150 N CA 0.286 53.447 53.050 0.184 0.000 0.872 150 N CB 0.688 39.220 38.487 0.075 0.000 0.970 150 N HN 0.130 nan 8.380 nan 0.000 0.467 151 L N 0.429 121.758 121.223 0.176 0.000 2.319 151 L HA 0.497 4.838 4.340 0.000 0.000 0.267 151 L C -0.513 176.576 176.870 0.365 0.000 1.011 151 L CA -0.697 54.268 54.840 0.208 0.000 0.818 151 L CB 2.594 44.740 42.059 0.144 0.000 1.316 151 L HN -0.126 nan 8.230 nan 0.000 0.432 152 L N 1.814 123.222 121.223 0.308 0.000 2.377 152 L HA 0.313 4.653 4.340 0.000 0.000 0.270 152 L C -1.387 175.601 176.870 0.196 0.000 0.991 152 L CA -0.374 54.624 54.840 0.264 0.000 0.851 152 L CB 1.524 43.667 42.059 0.139 0.000 1.218 152 L HN 0.677 nan 8.230 nan 0.000 0.420 153 W N 7.582 128.849 121.300 -0.054 0.000 2.585 153 W HA 0.287 4.947 4.660 0.000 0.000 0.337 153 W C -0.952 175.420 176.519 -0.244 0.000 1.226 153 W CA -0.766 56.412 57.345 -0.278 0.000 1.463 153 W CB 0.031 29.002 29.460 -0.816 0.000 1.458 153 W HN 0.339 nan 8.180 nan 0.000 0.458 154 L N 7.337 128.658 121.223 0.164 0.000 2.371 154 L HA 0.442 4.782 4.340 0.000 0.000 0.272 154 L C 0.569 177.573 176.870 0.223 0.000 1.124 154 L CA -0.770 54.072 54.840 0.003 0.000 0.816 154 L CB 0.760 42.655 42.059 -0.275 0.000 1.129 154 L HN 0.201 nan 8.230 nan 0.000 0.448 155 V N -0.088 119.888 119.914 0.102 0.000 3.130 155 V HA 0.506 4.627 4.120 0.000 0.000 0.310 155 V C -0.458 175.761 176.094 0.208 0.000 1.158 155 V CA -1.319 61.074 62.300 0.155 0.000 1.029 155 V CB 1.775 33.476 31.823 -0.204 0.000 1.057 155 V HN 0.798 nan 8.190 nan 0.000 0.436 156 K N 1.455 122.033 120.400 0.297 0.000 2.494 156 K HA 0.196 4.516 4.320 0.000 0.000 0.273 156 K C -0.430 176.181 176.600 0.019 0.000 0.970 156 K CA -0.100 56.322 56.287 0.226 0.000 0.963 156 K CB 0.592 33.218 32.500 0.211 0.000 0.913 156 K HN 0.840 nan 8.250 nan 0.000 0.502 157 K N 1.463 121.833 120.400 -0.050 0.000 2.323 157 K HA 0.223 4.543 4.320 0.000 0.000 0.259 157 K C -0.131 176.431 176.600 -0.063 0.000 0.947 157 K CA -0.130 56.110 56.287 -0.078 0.000 0.819 157 K CB 1.191 33.611 32.500 -0.132 0.000 1.109 157 K HN 0.892 nan 8.250 nan 0.000 0.429 158 G N 4.732 113.503 108.800 -0.049 0.000 2.421 158 G HA2 -0.303 3.657 3.960 0.000 0.000 0.300 158 G HA3 -0.303 3.657 3.960 0.000 0.000 0.300 158 G C -0.128 174.756 174.900 -0.026 0.000 0.974 158 G CA 0.757 45.834 45.100 -0.038 0.000 1.062 158 G HN 1.020 nan 8.290 nan 0.000 0.514 159 N N -2.053 116.638 118.700 -0.016 0.000 2.735 159 N HA -0.196 4.544 4.740 0.000 0.000 0.248 159 N C 0.014 175.535 175.510 0.018 0.000 1.083 159 N CA 1.780 54.831 53.050 0.001 0.000 0.703 159 N CB -1.316 37.169 38.487 -0.003 0.000 1.005 159 N HN 1.145 nan 8.380 nan 0.000 0.550 160 S N -0.363 115.350 115.700 0.022 0.000 2.543 160 S HA 0.512 4.983 4.470 0.000 0.000 0.271 160 S C -1.731 172.903 174.600 0.057 0.000 1.148 160 S CA -0.648 57.572 58.200 0.033 0.000 0.914 160 S CB 1.267 64.455 63.200 -0.020 0.000 1.096 160 S HN 0.288 nan 8.310 nan 0.000 0.471 161 Y N 5.158 125.461 120.300 0.004 0.000 2.681 161 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 161 Y C -2.620 173.332 175.900 0.088 0.000 1.029 161 Y CA -1.788 56.352 58.100 0.067 0.000 1.279 161 Y CB 1.088 39.648 38.460 0.167 0.000 1.096 161 Y HN 0.491 nan 8.280 nan 0.000 0.580 162 P HA 0.011 nan 4.420 nan 0.000 0.271 162 P C -1.062 176.387 177.300 0.248 0.000 1.244 162 P CA -0.399 62.764 63.100 0.105 0.000 0.793 162 P CB 0.675 32.356 31.700 -0.031 0.000 0.984 163 K N 1.897 122.402 120.400 0.175 0.000 2.363 163 K HA 0.177 4.497 4.320 0.000 0.000 0.289 163 K C -0.426 176.257 176.600 0.140 0.000 1.063 163 K CA -0.459 55.917 56.287 0.150 0.000 0.967 163 K CB -0.597 31.974 32.500 0.118 0.000 0.987 163 K HN 0.281 nan 8.250 nan 0.000 0.473 164 L N 1.644 122.934 121.223 0.112 0.000 2.357 164 L HA 0.530 4.870 4.340 0.000 0.000 0.273 164 L C -0.303 176.602 176.870 0.058 0.000 1.080 164 L CA -0.076 54.810 54.840 0.078 0.000 0.803 164 L CB 1.830 43.816 42.059 -0.121 0.000 1.174 164 L HN 0.458 nan 8.230 nan 0.000 0.443 165 S N 1.562 117.303 115.700 0.068 0.000 2.776 165 S HA 0.703 5.173 4.470 0.000 0.000 0.284 165 S C -0.939 173.675 174.600 0.024 0.000 1.160 165 S CA -0.648 57.587 58.200 0.059 0.000 1.051 165 S CB 0.473 63.705 63.200 0.054 0.000 1.037 165 S HN 0.782 nan 8.310 nan 0.000 0.485 166 K N 2.275 122.689 120.400 0.024 0.000 2.443 166 K HA 0.750 5.070 4.320 0.000 0.000 0.252 166 K C -1.186 175.467 176.600 0.088 0.000 0.933 166 K CA -0.303 55.915 56.287 -0.116 0.000 0.792 166 K CB 1.934 34.123 32.500 -0.518 0.000 1.185 166 K HN 0.509 nan 8.250 nan 0.000 0.425 167 S N 2.015 117.813 115.700 0.163 0.000 2.599 167 S HA 0.555 5.026 4.470 0.000 0.000 0.294 167 S C -1.837 173.035 174.600 0.453 0.000 1.094 167 S CA -0.672 57.714 58.200 0.309 0.000 0.931 167 S CB 1.058 64.353 63.200 0.157 0.000 1.093 167 S HN 0.507 nan 8.310 nan 0.000 0.488 168 Y N 1.015 121.494 120.300 0.299 0.000 2.433 168 Y HA 0.591 5.142 4.550 0.000 0.000 0.337 168 Y C -1.589 174.381 175.900 0.118 0.000 1.026 168 Y CA -0.814 57.398 58.100 0.187 0.000 1.037 168 Y CB 0.929 39.427 38.460 0.063 0.000 1.245 168 Y HN 0.412 nan 8.280 nan 0.000 0.443 169 V N 6.254 125.652 119.914 -0.859 0.000 2.350 169 V HA 0.195 4.315 4.120 0.000 0.000 0.276 169 V C 0.004 175.506 176.094 -0.985 0.000 1.028 169 V CA -0.979 60.925 62.300 -0.659 0.000 0.860 169 V CB 1.058 32.690 31.823 -0.317 0.000 0.990 169 V HN 0.785 nan 8.190 nan 0.000 0.453 170 N N 4.241 122.624 118.700 -0.527 0.000 2.412 170 N HA -0.021 4.719 4.740 0.000 0.000 0.279 170 N C 0.660 176.089 175.510 -0.135 0.000 1.287 170 N CA 0.449 53.393 53.050 -0.177 0.000 0.948 170 N CB 0.122 38.647 38.487 0.062 0.000 1.255 170 N HN 0.683 nan 8.380 nan 0.000 0.485 171 N N 2.534 121.156 118.700 -0.130 0.000 2.254 171 N HA 0.088 4.828 4.740 0.000 0.000 0.190 171 N C 0.580 176.055 175.510 -0.058 0.000 1.107 171 N CA 0.185 53.181 53.050 -0.091 0.000 0.869 171 N CB 0.320 38.748 38.487 -0.098 0.000 0.983 171 N HN 0.336 nan 8.380 nan 0.000 0.487 172 K N -0.064 120.307 120.400 -0.049 0.000 2.504 172 K HA 0.125 4.445 4.320 0.000 0.000 0.195 172 K C 0.953 177.542 176.600 -0.019 0.000 1.036 172 K CA 0.750 57.002 56.287 -0.058 0.000 0.984 172 K CB -0.413 32.035 32.500 -0.086 0.000 0.788 172 K HN 0.262 nan 8.250 nan 0.000 0.488 173 G N 2.523 111.321 108.800 -0.004 0.000 2.155 173 G HA2 -0.332 3.629 3.960 0.000 0.000 0.257 173 G HA3 -0.332 3.629 3.960 0.000 0.000 0.257 173 G C -0.049 174.867 174.900 0.026 0.000 0.983 173 G CA 1.182 46.286 45.100 0.008 0.000 0.676 173 G HN 0.491 nan 8.290 nan 0.000 0.528 174 K N -0.949 119.476 120.400 0.043 0.000 2.615 174 K HA 0.534 4.854 4.320 0.000 0.000 0.291 174 K C -0.501 176.159 176.600 0.100 0.000 1.017 174 K CA -1.076 55.251 56.287 0.066 0.000 0.882 174 K CB 1.169 33.708 32.500 0.066 0.000 1.522 174 K HN 0.103 nan 8.250 nan 0.000 0.412 175 E N 0.680 120.952 120.200 0.120 0.000 2.467 175 E HA 0.110 4.461 4.350 0.000 0.000 0.264 175 E C -0.717 176.000 176.600 0.195 0.000 1.020 175 E CA -0.063 56.432 56.400 0.157 0.000 0.945 175 E CB 0.845 30.642 29.700 0.163 0.000 0.942 175 E HN 0.260 nan 8.360 nan 0.000 0.449 176 V N 3.747 123.803 119.914 0.236 0.000 2.443 176 V HA 0.127 4.247 4.120 0.000 0.000 0.293 176 V C -0.792 175.475 176.094 0.288 0.000 1.021 176 V CA -0.829 61.645 62.300 0.291 0.000 0.848 176 V CB 1.493 33.536 31.823 0.366 0.000 0.998 176 V HN 0.442 nan 8.190 nan 0.000 0.424 177 L N 7.732 129.125 121.223 0.283 0.000 2.315 177 L HA 0.566 4.906 4.340 0.000 0.000 0.283 177 L C -0.389 176.646 176.870 0.276 0.000 1.089 177 L CA 0.538 55.548 54.840 0.283 0.000 0.833 177 L CB 1.068 43.244 42.059 0.195 0.000 1.170 177 L HN 0.435 nan 8.230 nan 0.000 0.442 178 V N 6.760 126.870 119.914 0.328 0.000 2.417 178 V HA 0.510 4.631 4.120 0.000 0.000 0.291 178 V C -0.060 176.322 176.094 0.480 0.000 1.024 178 V CA -0.540 61.952 62.300 0.321 0.000 0.861 178 V CB 1.505 33.534 31.823 0.344 0.000 0.985 178 V HN 0.633 nan 8.190 nan 0.000 0.436 179 L N 4.731 126.182 121.223 0.380 0.000 2.333 179 L HA 0.881 5.221 4.340 0.000 0.000 0.269 179 L C -0.611 176.515 176.870 0.427 0.000 1.010 179 L CA -0.110 54.916 54.840 0.309 0.000 0.818 179 L CB 1.962 44.093 42.059 0.120 0.000 1.306 179 L HN 0.898 nan 8.230 nan 0.000 0.430 180 W N 0.694 122.047 121.300 0.089 0.000 2.937 180 W HA 0.828 5.488 4.660 0.000 0.000 0.360 180 W C -1.034 175.486 176.519 0.001 0.000 1.215 180 W CA -1.032 56.344 57.345 0.052 0.000 1.183 180 W CB 0.876 30.437 29.460 0.169 0.000 1.458 180 W HN 0.646 nan 8.180 nan 0.000 0.574 181 G N 0.151 109.007 108.800 0.093 0.000 2.642 181 G HA2 0.677 4.637 3.960 0.000 0.000 0.293 181 G HA3 0.677 4.637 3.960 0.000 0.000 0.293 181 G C -2.387 172.438 174.900 -0.124 0.000 1.341 181 G CA -1.131 43.856 45.100 -0.189 0.000 0.916 181 G HN 0.795 nan 8.290 nan 0.000 0.474 182 V N 1.482 121.249 119.914 -0.246 0.000 2.443 182 V HA 0.333 4.453 4.120 0.000 0.000 0.293 182 V C -0.276 175.570 176.094 -0.413 0.000 1.021 182 V CA -0.840 61.283 62.300 -0.295 0.000 0.848 182 V CB 1.192 32.857 31.823 -0.264 0.000 0.998 182 V HN 0.856 nan 8.190 nan 0.000 0.424 183 H N 5.203 123.949 119.070 -0.540 0.000 2.525 183 H HA 0.406 4.962 4.556 0.000 0.000 0.339 183 H C -1.050 173.964 175.328 -0.523 0.000 1.109 183 H CA -0.445 55.315 56.048 -0.480 0.000 1.352 183 H CB 0.926 30.469 29.762 -0.365 0.000 1.461 183 H HN 0.656 nan 8.280 nan 0.000 0.533 184 H N 5.434 124.084 119.070 -0.699 0.000 2.866 184 H HA 0.222 4.778 4.556 0.000 0.000 0.287 184 H C -2.489 172.551 175.328 -0.479 0.000 1.106 184 H CA -1.761 54.037 56.048 -0.416 0.000 1.396 184 H CB 1.384 31.045 29.762 -0.168 0.000 1.469 184 H HN 0.513 nan 8.280 nan 0.000 0.500 185 P HA 0.010 nan 4.420 nan 0.000 0.272 185 P C -1.607 175.746 177.300 0.088 0.000 1.223 185 P CA -1.169 61.957 63.100 0.042 0.000 0.784 185 P CB 1.033 32.852 31.700 0.199 0.000 0.923 186 P HA -0.063 nan 4.420 nan 0.000 0.222 186 P C 0.140 177.485 177.300 0.075 0.000 1.153 186 P CA 1.426 64.582 63.100 0.093 0.000 0.798 186 P CB 0.170 31.930 31.700 0.101 0.000 0.796 187 T N -4.512 110.090 114.554 0.080 0.000 2.883 187 T HA 0.341 4.691 4.350 0.000 0.000 0.301 187 T C 1.008 175.748 174.700 0.066 0.000 1.158 187 T CA -0.075 62.063 62.100 0.063 0.000 1.007 187 T CB 1.406 70.305 68.868 0.052 0.000 1.186 187 T HN -0.076 nan 8.240 nan 0.000 0.499 188 S N 0.760 116.493 115.700 0.055 0.000 2.469 188 S HA -0.099 4.371 4.470 0.000 0.000 0.238 188 S C 1.694 176.322 174.600 0.047 0.000 0.998 188 S CA 1.418 59.651 58.200 0.055 0.000 0.957 188 S CB -1.174 62.053 63.200 0.045 0.000 0.764 188 S HN 0.794 nan 8.310 nan 0.000 0.514 189 T N 2.577 117.154 114.554 0.039 0.000 2.701 189 T HA -0.079 4.271 4.350 0.000 0.000 0.263 189 T C 1.478 176.190 174.700 0.020 0.000 1.040 189 T CA 1.441 63.556 62.100 0.025 0.000 1.147 189 T CB -0.585 68.296 68.868 0.022 0.000 0.865 189 T HN 0.461 nan 8.240 nan 0.000 0.426 190 D N 0.810 121.231 120.400 0.036 0.000 2.149 190 D HA -0.132 4.508 4.640 0.000 0.000 0.198 190 D C 2.284 178.594 176.300 0.017 0.000 0.990 190 D CA 1.160 55.180 54.000 0.033 0.000 0.839 190 D CB -0.240 40.616 40.800 0.094 0.000 0.948 190 D HN 0.278 nan 8.370 nan 0.000 0.460 191 Q N 1.085 120.928 119.800 0.072 0.000 2.135 191 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 191 Q C 1.914 177.954 176.000 0.065 0.000 0.981 191 Q CA 1.562 57.442 55.803 0.128 0.000 0.856 191 Q CB -0.251 28.571 28.738 0.140 0.000 0.902 191 Q HN 0.327 nan 8.270 nan 0.000 0.425 192 Q N -1.271 118.543 119.800 0.024 0.000 2.212 192 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 192 Q C 1.857 177.829 176.000 -0.046 0.000 0.950 192 Q CA 1.051 56.859 55.803 0.009 0.000 0.863 192 Q CB 0.144 28.893 28.738 0.018 0.000 0.944 192 Q HN 0.410 nan 8.270 nan 0.000 0.465 193 S N 0.753 116.409 115.700 -0.073 0.000 2.399 193 S HA -0.087 4.383 4.470 0.000 0.000 0.231 193 S C 1.792 176.272 174.600 -0.200 0.000 1.022 193 S CA 0.888 59.024 58.200 -0.106 0.000 0.983 193 S CB -0.023 63.121 63.200 -0.093 0.000 0.803 193 S HN 0.345 nan 8.310 nan 0.000 0.480 194 L N -1.290 119.722 121.223 -0.351 0.000 2.221 194 L HA 0.127 4.467 4.340 0.000 0.000 0.202 194 L C 1.010 177.436 176.870 -0.739 0.000 1.074 194 L CA 0.940 55.344 54.840 -0.727 0.000 0.795 194 L CB -0.069 41.247 42.059 -1.238 0.000 0.960 194 L HN 0.365 nan 8.230 nan 0.000 0.458 195 Y N -2.559 117.736 120.300 -0.010 0.000 2.672 195 Y HA 0.224 4.774 4.550 0.000 0.000 0.252 195 Y C 1.176 177.055 175.900 -0.035 0.000 1.132 195 Y CA -0.589 57.457 58.100 -0.090 0.000 1.228 195 Y CB 0.428 38.655 38.460 -0.387 0.000 1.310 195 Y HN -0.053 nan 8.280 nan 0.000 0.549 196 Q N -0.497 119.358 119.800 0.091 0.000 1.920 196 Q HA -0.286 4.054 4.340 0.000 0.000 0.176 196 Q C -0.428 175.618 176.000 0.077 0.000 2.930 196 Q CA 1.938 57.789 55.803 0.080 0.000 0.210 196 Q CB -1.578 27.224 28.738 0.106 0.000 0.279 196 Q HN 0.568 nan 8.270 nan 0.000 0.368 197 N N 1.348 120.096 118.700 0.080 0.000 2.365 197 N HA 0.213 4.953 4.740 0.000 0.000 0.265 197 N C 0.712 176.255 175.510 0.055 0.000 1.288 197 N CA 0.919 54.004 53.050 0.058 0.000 0.869 197 N CB 0.473 38.980 38.487 0.033 0.000 1.071 197 N HN 0.516 nan 8.380 nan 0.000 0.480 198 A N 2.425 125.278 122.820 0.056 0.000 1.975 198 A HA -0.036 4.284 4.320 0.000 0.000 0.215 198 A C 0.459 178.075 177.584 0.054 0.000 1.170 198 A CA 0.829 52.900 52.037 0.056 0.000 0.656 198 A CB 0.237 19.266 19.000 0.049 0.000 0.821 198 A HN 0.553 nan 8.150 nan 0.000 0.449 199 D N 0.728 121.162 120.400 0.057 0.000 2.970 199 D HA 0.511 5.151 4.640 0.000 0.000 0.282 199 D C 0.110 176.469 176.300 0.097 0.000 1.291 199 D CA 0.212 54.253 54.000 0.068 0.000 0.967 199 D CB 0.557 41.395 40.800 0.063 0.000 1.017 199 D HN 0.381 nan 8.370 nan 0.000 0.512 200 A N 1.315 124.167 122.820 0.053 0.000 2.259 200 A HA 0.662 4.982 4.320 0.000 0.000 0.278 200 A C -0.492 177.161 177.584 0.115 0.000 1.107 200 A CA -0.316 51.724 52.037 0.006 0.000 0.828 200 A CB 0.509 19.394 19.000 -0.192 0.000 1.111 200 A HN 0.429 nan 8.150 nan 0.000 0.498 201 Y N -3.495 116.765 120.300 -0.068 0.000 2.604 201 Y HA 0.585 5.135 4.550 0.000 0.000 0.331 201 Y C -1.541 174.353 175.900 -0.009 0.000 1.158 201 Y CA -1.333 56.754 58.100 -0.021 0.000 1.056 201 Y CB 0.628 39.085 38.460 -0.004 0.000 1.330 201 Y HN 0.452 nan 8.280 nan 0.000 0.457 202 V N 2.586 122.563 119.914 0.106 0.000 2.495 202 V HA 0.681 4.801 4.120 0.000 0.000 0.298 202 V C -0.610 175.673 176.094 0.315 0.000 1.031 202 V CA -0.502 61.840 62.300 0.070 0.000 0.871 202 V CB 1.572 33.446 31.823 0.084 0.000 0.988 202 V HN 0.843 nan 8.190 nan 0.000 0.432 203 S N 3.601 119.419 115.700 0.196 0.000 2.500 203 S HA 0.844 5.314 4.470 0.000 0.000 0.301 203 S C -1.086 173.510 174.600 -0.007 0.000 1.092 203 S CA -0.430 57.876 58.200 0.177 0.000 1.030 203 S CB 1.566 64.917 63.200 0.251 0.000 1.031 203 S HN 0.498 nan 8.310 nan 0.000 0.483 204 V N 3.300 123.189 119.914 -0.042 0.000 2.623 204 V HA 0.875 4.995 4.120 0.000 0.000 0.304 204 V C 0.385 176.425 176.094 -0.090 0.000 1.054 204 V CA -0.438 61.666 62.300 -0.328 0.000 0.882 204 V CB 1.568 33.042 31.823 -0.582 0.000 1.002 204 V HN 1.013 nan 8.190 nan 0.000 0.424 205 G N 2.175 110.882 108.800 -0.155 0.000 2.706 205 G HA2 0.774 4.734 3.960 0.000 0.000 0.297 205 G HA3 0.774 4.734 3.960 0.000 0.000 0.297 205 G C -0.755 174.145 174.900 0.000 0.000 1.403 205 G CA 0.130 45.230 45.100 0.000 0.000 0.954 205 G HN 1.003 nan 8.290 nan 0.000 0.500 206 S N -0.599 115.147 115.700 0.076 0.000 2.911 206 S HA 0.641 5.111 4.470 0.000 0.000 0.319 206 S C 1.157 175.797 174.600 0.067 0.000 1.154 206 S CA 0.253 58.496 58.200 0.072 0.000 0.857 206 S CB 1.181 64.445 63.200 0.107 0.000 1.279 206 S HN 0.497 nan 8.310 nan 0.000 0.593 207 S N 0.491 116.229 115.700 0.064 0.000 2.423 207 S HA 0.098 4.568 4.470 0.000 0.000 0.231 207 S C 1.288 175.917 174.600 0.050 0.000 1.014 207 S CA 0.993 59.221 58.200 0.046 0.000 0.965 207 S CB -0.360 62.865 63.200 0.042 0.000 0.785 207 S HN 0.639 nan 8.310 nan 0.000 0.495 208 K N -1.150 119.299 120.400 0.081 0.000 2.425 208 K HA 0.213 4.533 4.320 0.000 0.000 0.201 208 K C -0.330 176.327 176.600 0.095 0.000 1.128 208 K CA -0.090 56.243 56.287 0.076 0.000 1.000 208 K CB 0.570 33.123 32.500 0.089 0.000 0.961 208 K HN 0.278 nan 8.250 nan 0.000 0.555 209 Y N 1.442 121.746 120.300 0.007 0.000 2.361 209 Y HA 0.305 4.855 4.550 0.000 0.000 0.332 209 Y C -1.332 174.550 175.900 -0.031 0.000 1.101 209 Y CA -0.692 57.409 58.100 0.002 0.000 1.137 209 Y CB 1.523 40.004 38.460 0.035 0.000 1.207 209 Y HN -0.108 nan 8.280 nan 0.000 0.463 210 D N 4.583 124.739 120.400 -0.407 0.000 2.419 210 D HA 0.289 4.929 4.640 0.000 0.000 0.219 210 D C -1.599 174.469 176.300 -0.387 0.000 1.349 210 D CA -0.408 53.451 54.000 -0.236 0.000 0.964 210 D CB 0.678 41.386 40.800 -0.153 0.000 1.463 210 D HN 0.690 nan 8.370 nan 0.000 0.573 211 R N 2.396 122.727 120.500 -0.281 0.000 2.643 211 R HA 0.579 4.919 4.340 0.000 0.000 0.269 211 R C -1.537 174.480 176.300 -0.471 0.000 1.037 211 R CA -0.860 54.979 56.100 -0.435 0.000 0.894 211 R CB 1.683 31.659 30.300 -0.540 0.000 1.238 211 R HN 0.354 nan 8.270 nan 0.000 0.459 212 R N 3.581 123.726 120.500 -0.592 0.000 2.534 212 R HA 0.426 4.766 4.340 0.000 0.000 0.301 212 R C -1.520 174.434 176.300 -0.576 0.000 0.961 212 R CA -0.413 55.455 56.100 -0.386 0.000 0.871 212 R CB 0.890 31.080 30.300 -0.183 0.000 1.170 212 R HN 0.365 nan 8.270 nan 0.000 0.446 213 F N 1.086 121.059 119.950 0.039 0.000 2.495 213 F HA 0.409 4.936 4.527 0.000 0.000 0.327 213 F C 0.320 176.166 175.800 0.077 0.000 1.103 213 F CA -0.661 57.363 58.000 0.041 0.000 0.949 213 F CB 2.467 41.470 39.000 0.006 0.000 1.142 213 F HN 0.237 nan 8.300 nan 0.000 0.457 214 T N 3.657 118.360 114.554 0.249 0.000 2.824 214 T HA 0.434 4.784 4.350 0.000 0.000 0.282 214 T C -2.646 172.196 174.700 0.236 0.000 0.993 214 T CA -1.630 60.581 62.100 0.185 0.000 0.967 214 T CB 1.678 70.613 68.868 0.113 0.000 0.960 214 T HN 0.167 nan 8.240 nan 0.000 0.441 215 P HA 0.123 nan 4.420 nan 0.000 0.265 215 P C -0.556 176.903 177.300 0.264 0.000 1.187 215 P CA -0.009 63.212 63.100 0.201 0.000 0.766 215 P CB 0.396 32.127 31.700 0.052 0.000 0.820 216 E N 2.637 123.077 120.200 0.400 0.000 2.489 216 E HA 0.230 4.580 4.350 0.000 0.000 0.232 216 E C -0.523 176.133 176.600 0.093 0.000 0.990 216 E CA -0.700 55.763 56.400 0.105 0.000 0.768 216 E CB 0.347 29.983 29.700 -0.108 0.000 1.270 216 E HN 0.296 nan 8.360 nan 0.000 0.423 217 I N 2.765 123.389 120.570 0.090 0.000 2.587 217 I HA 0.172 4.342 4.170 0.000 0.000 0.284 217 I C 0.292 176.438 176.117 0.048 0.000 1.134 217 I CA 0.604 61.948 61.300 0.073 0.000 1.410 217 I CB 0.498 38.540 38.000 0.070 0.000 1.392 217 I HN 0.486 nan 8.210 nan 0.000 0.545 218 A N 5.134 127.982 122.820 0.047 0.000 2.590 218 A HA 0.802 5.122 4.320 0.000 0.000 0.296 218 A C -1.151 176.457 177.584 0.040 0.000 1.050 218 A CA -0.521 51.536 52.037 0.034 0.000 0.697 218 A CB 0.602 19.612 19.000 0.017 0.000 1.277 218 A HN 0.810 nan 8.150 nan 0.000 0.411 219 A N 1.870 124.712 122.820 0.036 0.000 2.391 219 A HA 0.668 4.988 4.320 0.000 0.000 0.316 219 A C 0.271 177.873 177.584 0.030 0.000 1.381 219 A CA -0.277 51.783 52.037 0.039 0.000 0.998 219 A CB -0.194 18.827 19.000 0.036 0.000 1.147 219 A HN 0.729 nan 8.150 nan 0.000 0.545 220 R N 2.253 122.773 120.500 0.032 0.000 2.543 220 R HA 0.514 4.854 4.340 0.000 0.000 0.268 220 R C -2.685 173.628 176.300 0.021 0.000 1.067 220 R CA -1.817 54.297 56.100 0.023 0.000 1.142 220 R CB -0.196 30.118 30.300 0.023 0.000 1.110 220 R HN 0.384 nan 8.270 nan 0.000 0.549 221 P HA -0.040 nan 4.420 nan 0.000 0.265 221 P C -0.861 176.444 177.300 0.009 0.000 1.193 221 P CA 0.318 63.425 63.100 0.012 0.000 0.765 221 P CB 0.417 32.123 31.700 0.010 0.000 0.823 222 K N 1.712 122.116 120.400 0.007 0.000 2.451 222 K HA 0.244 4.564 4.320 0.000 0.000 0.280 222 K C -0.437 176.157 176.600 -0.010 0.000 1.020 222 K CA -0.065 56.221 56.287 -0.002 0.000 1.008 222 K CB 0.339 32.840 32.500 0.001 0.000 0.917 222 K HN 0.198 nan 8.250 nan 0.000 0.478 223 V N 4.339 124.236 119.914 -0.028 0.000 2.531 223 V HA 0.254 4.375 4.120 0.000 0.000 0.301 223 V C 0.359 176.419 176.094 -0.056 0.000 1.034 223 V CA -0.875 61.407 62.300 -0.030 0.000 0.865 223 V CB 1.494 33.304 31.823 -0.021 0.000 0.995 223 V HN 0.852 nan 8.190 nan 0.000 0.424 224 R N 3.217 123.695 120.500 -0.036 0.000 3.627 224 R HA -0.241 4.099 4.340 0.000 0.000 0.281 224 R C 1.198 177.470 176.300 -0.048 0.000 1.140 224 R CA 0.802 56.880 56.100 -0.037 0.000 0.761 224 R CB -1.683 28.590 30.300 -0.046 0.000 1.181 224 R HN 1.704 nan 8.270 nan 0.000 0.472 225 G N -0.887 107.893 108.800 -0.034 0.000 2.184 225 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 225 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 225 G C -0.039 174.843 174.900 -0.030 0.000 0.975 225 G CA 0.599 45.686 45.100 -0.022 0.000 0.642 225 G HN 0.345 nan 8.290 nan 0.000 0.536 226 Q N -0.698 119.054 119.800 -0.079 0.000 2.282 226 Q HA 0.747 5.087 4.340 0.000 0.000 0.260 226 Q C 0.875 176.863 176.000 -0.020 0.000 0.964 226 Q CA 0.013 55.768 55.803 -0.080 0.000 0.880 226 Q CB 1.741 30.287 28.738 -0.322 0.000 1.286 226 Q HN 0.554 nan 8.270 nan 0.000 0.445 227 A N 2.039 124.885 122.820 0.043 0.000 2.169 227 A HA 0.305 4.625 4.320 0.000 0.000 0.210 227 A C 0.984 178.621 177.584 0.089 0.000 1.168 227 A CA 0.754 52.824 52.037 0.054 0.000 0.813 227 A CB 0.084 19.120 19.000 0.059 0.000 0.861 227 A HN 0.661 nan 8.150 nan 0.000 0.481 228 G N -0.508 108.388 108.800 0.159 0.000 2.588 228 G HA2 0.522 4.483 3.960 0.000 0.000 0.281 228 G HA3 0.522 4.483 3.960 0.000 0.000 0.281 228 G C -0.258 174.804 174.900 0.270 0.000 1.236 228 G CA -0.487 44.753 45.100 0.232 0.000 0.969 228 G HN 0.194 nan 8.290 nan 0.000 0.504 229 R N -0.971 119.700 120.500 0.285 0.000 2.740 229 R HA 0.503 4.843 4.340 0.000 0.000 0.273 229 R C -1.188 175.284 176.300 0.287 0.000 0.998 229 R CA -0.841 55.438 56.100 0.299 0.000 0.900 229 R CB 2.022 32.400 30.300 0.130 0.000 1.223 229 R HN 0.592 nan 8.270 nan 0.000 0.466 230 M N 2.257 121.986 119.600 0.214 0.000 2.151 230 M HA 0.402 4.883 4.480 0.000 0.000 0.290 230 M C -1.402 174.599 176.300 -0.499 0.000 0.965 230 M CA -0.546 54.665 55.300 -0.148 0.000 0.930 230 M CB 1.428 33.859 32.600 -0.282 0.000 1.560 230 M HN 0.323 nan 8.290 nan 0.000 0.438 231 N N 3.896 122.333 118.700 -0.439 0.000 2.438 231 N HA 0.358 5.098 4.740 0.000 0.000 0.282 231 N C -1.836 173.080 175.510 -0.990 0.000 1.037 231 N CA 0.007 52.707 53.050 -0.584 0.000 0.942 231 N CB 0.953 39.316 38.487 -0.207 0.000 1.136 231 N HN 0.507 nan 8.380 nan 0.000 0.481 232 Y N 1.550 121.401 120.300 -0.749 0.000 2.341 232 Y HA 0.413 4.963 4.550 0.000 0.000 0.337 232 Y C -0.339 174.824 175.900 -1.228 0.000 1.014 232 Y CA -0.654 56.864 58.100 -0.969 0.000 1.111 232 Y CB 0.858 38.555 38.460 -1.272 0.000 1.194 232 Y HN 0.393 nan 8.280 nan 0.000 0.462 233 Y N 1.806 121.580 120.300 -0.878 0.000 2.602 233 Y HA 0.558 5.108 4.550 0.000 0.000 0.342 233 Y C -0.581 174.747 175.900 -0.953 0.000 1.029 233 Y CA -1.747 55.769 58.100 -0.974 0.000 1.080 233 Y CB 2.000 39.623 38.460 -1.395 0.000 1.284 233 Y HN 0.683 nan 8.280 nan 0.000 0.485 234 W N -0.451 120.534 121.300 -0.525 0.000 3.074 234 W HA 0.740 5.401 4.660 0.000 0.000 0.332 234 W C -2.032 174.507 176.519 0.034 0.000 1.253 234 W CA -1.015 56.214 57.345 -0.193 0.000 1.180 234 W CB 1.562 31.027 29.460 0.009 0.000 1.445 234 W HN 0.610 nan 8.180 nan 0.000 0.573 235 T N 1.182 115.965 114.554 0.382 0.000 2.840 235 T HA 0.552 4.902 4.350 0.000 0.000 0.317 235 T C -1.763 173.191 174.700 0.423 0.000 1.401 235 T CA -0.640 61.575 62.100 0.190 0.000 1.028 235 T CB 1.483 70.301 68.868 -0.085 0.000 1.317 235 T HN 0.443 nan 8.240 nan 0.000 0.495 236 L N 3.756 125.203 121.223 0.373 0.000 2.277 236 L HA 0.527 4.867 4.340 0.000 0.000 0.284 236 L C -0.504 176.517 176.870 0.251 0.000 1.028 236 L CA -0.948 54.099 54.840 0.344 0.000 0.835 236 L CB 1.259 43.528 42.059 0.351 0.000 1.215 236 L HN 0.447 nan 8.230 nan 0.000 0.425 237 L N 4.340 125.709 121.223 0.245 0.000 2.313 237 L HA 0.213 4.553 4.340 0.000 0.000 0.282 237 L C 0.354 177.332 176.870 0.181 0.000 1.092 237 L CA 0.300 55.266 54.840 0.210 0.000 0.831 237 L CB 0.568 42.778 42.059 0.253 0.000 1.159 237 L HN 0.486 nan 8.230 nan 0.000 0.442 238 E N 6.190 126.474 120.200 0.141 0.000 2.373 238 E HA 0.196 4.546 4.350 0.000 0.000 0.263 238 E C -2.231 174.421 176.600 0.087 0.000 1.073 238 E CA -1.771 54.696 56.400 0.112 0.000 0.894 238 E CB 0.135 29.891 29.700 0.092 0.000 1.008 238 E HN 0.483 nan 8.360 nan 0.000 0.420 239 P HA -0.095 nan 4.420 nan 0.000 0.258 239 P C 0.551 177.865 177.300 0.024 0.000 1.172 239 P CA 1.245 64.372 63.100 0.045 0.000 0.762 239 P CB 0.262 31.986 31.700 0.039 0.000 0.764 240 G N 2.022 110.821 108.800 -0.001 0.000 2.253 240 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 240 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 240 G C 0.365 175.255 174.900 -0.018 0.000 0.998 240 G CA 0.153 45.242 45.100 -0.018 0.000 0.621 240 G HN 0.597 nan 8.290 nan 0.000 0.524 241 D N 0.607 121.012 120.400 0.008 0.000 2.377 241 D HA 0.622 5.262 4.640 0.000 0.000 0.245 241 D C 0.311 176.610 176.300 -0.002 0.000 1.196 241 D CA 0.711 54.722 54.000 0.020 0.000 0.962 241 D CB 0.826 41.660 40.800 0.057 0.000 1.127 241 D HN 0.086 nan 8.370 nan 0.000 0.471 242 T N 1.191 115.754 114.554 0.015 0.000 2.876 242 T HA 0.494 4.844 4.350 0.000 0.000 0.289 242 T C -0.526 174.214 174.700 0.067 0.000 1.014 242 T CA -0.558 61.551 62.100 0.014 0.000 0.986 242 T CB 0.895 69.763 68.868 0.000 0.000 1.021 242 T HN 0.311 nan 8.240 nan 0.000 0.458 243 I N 2.313 122.961 120.570 0.129 0.000 2.465 243 I HA 0.541 4.711 4.170 0.000 0.000 0.291 243 I C -0.838 175.383 176.117 0.174 0.000 1.014 243 I CA -0.299 61.071 61.300 0.116 0.000 1.093 243 I CB 1.504 39.600 38.000 0.159 0.000 1.267 243 I HN 0.544 nan 8.210 nan 0.000 0.431 244 T N 7.061 121.629 114.554 0.023 0.000 2.824 244 T HA 0.525 4.875 4.350 0.000 0.000 0.282 244 T C -0.879 173.759 174.700 -0.102 0.000 0.993 244 T CA -0.210 61.937 62.100 0.079 0.000 0.967 244 T CB 0.904 69.800 68.868 0.048 0.000 0.960 244 T HN 0.201 nan 8.240 nan 0.000 0.441 245 F N 1.861 121.793 119.950 -0.029 0.000 2.444 245 F HA 0.474 5.001 4.527 0.000 0.000 0.342 245 F C 0.818 176.578 175.800 -0.066 0.000 1.121 245 F CA -0.862 57.078 58.000 -0.100 0.000 0.997 245 F CB 1.477 40.390 39.000 -0.144 0.000 1.130 245 F HN 0.428 nan 8.300 nan 0.000 0.454 246 E N 2.146 122.383 120.200 0.062 0.000 2.224 246 E HA 0.796 5.146 4.350 0.000 0.000 0.265 246 E C -1.279 175.256 176.600 -0.109 0.000 0.878 246 E CA -0.881 55.535 56.400 0.026 0.000 0.759 246 E CB 2.335 32.091 29.700 0.094 0.000 1.164 246 E HN 0.691 nan 8.360 nan 0.000 0.414 247 A N 1.138 123.849 122.820 -0.183 0.000 2.594 247 A HA 0.514 4.835 4.320 0.000 0.000 0.295 247 A C -0.024 177.420 177.584 -0.234 0.000 1.071 247 A CA -0.632 51.207 52.037 -0.331 0.000 0.685 247 A CB 1.526 20.415 19.000 -0.185 0.000 1.285 247 A HN 0.574 nan 8.150 nan 0.000 0.405 248 T N -1.776 112.534 114.554 -0.407 0.000 3.200 248 T HA 0.588 4.938 4.350 0.000 0.000 0.284 248 T C 0.632 175.015 174.700 -0.529 0.000 1.009 248 T CA 0.557 62.550 62.100 -0.178 0.000 0.907 248 T CB -0.166 68.601 68.868 -0.169 0.000 1.120 248 T HN 2.478 nan 8.240 nan 0.000 0.534 249 G N 1.027 109.329 108.800 -0.830 0.000 2.361 249 G HA2 0.265 4.225 3.960 0.000 0.000 0.305 249 G HA3 0.265 4.225 3.960 0.000 0.000 0.305 249 G C -0.380 173.871 174.900 -1.083 0.000 1.367 249 G CA -0.329 43.920 45.100 -1.418 0.000 0.951 249 G HN 0.053 nan 8.290 nan 0.000 0.615 250 N N -2.241 115.387 118.700 -1.787 0.000 2.815 250 N HA -0.204 4.536 4.740 0.000 0.000 0.247 250 N C 0.341 175.572 175.510 -0.464 0.000 1.030 250 N CA 1.337 53.754 53.050 -1.056 0.000 0.881 250 N CB -0.611 37.452 38.487 -0.707 0.000 1.134 250 N HN 0.969 nan 8.380 nan 0.000 0.582 251 L N 1.697 122.720 121.223 -0.333 0.000 2.281 251 L HA 0.339 4.679 4.340 0.000 0.000 0.285 251 L C -0.070 176.717 176.870 -0.138 0.000 1.074 251 L CA -0.392 54.333 54.840 -0.190 0.000 0.817 251 L CB 1.504 43.454 42.059 -0.182 0.000 1.168 251 L HN -0.052 nan 8.230 nan 0.000 0.434 252 V N 6.873 126.719 119.914 -0.114 0.000 2.258 252 V HA 0.501 4.621 4.120 0.000 0.000 0.258 252 V C 0.965 177.063 176.094 0.007 0.000 1.121 252 V CA -0.345 61.914 62.300 -0.068 0.000 0.942 252 V CB -0.062 31.701 31.823 -0.100 0.000 1.170 252 V HN 0.996 nan 8.190 nan 0.000 0.487 253 A N 7.353 130.094 122.820 -0.131 0.000 2.507 253 A HA 0.460 4.780 4.320 0.000 0.000 0.235 253 A C -2.309 175.277 177.584 0.004 0.000 1.070 253 A CA -0.664 51.252 52.037 -0.202 0.000 0.768 253 A CB -0.152 18.510 19.000 -0.564 0.000 1.011 253 A HN 0.577 nan 8.150 nan 0.000 0.502 254 P HA 0.303 nan 4.420 nan 0.000 0.275 254 P C 0.386 177.742 177.300 0.093 0.000 1.227 254 P CA -0.230 62.904 63.100 0.057 0.000 0.781 254 P CB 1.079 32.756 31.700 -0.038 0.000 0.906 255 R N 1.915 122.402 120.500 -0.021 0.000 2.197 255 R HA 0.194 4.534 4.340 0.000 0.000 0.188 255 R C -0.245 175.743 176.300 -0.520 0.000 1.015 255 R CA 0.326 56.346 56.100 -0.132 0.000 1.132 255 R CB 0.285 30.590 30.300 0.008 0.000 1.134 255 R HN 0.372 nan 8.270 nan 0.000 0.560 256 Y N 0.306 120.400 120.300 -0.344 0.000 2.352 256 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 256 Y C -0.029 175.346 175.900 -0.875 0.000 0.992 256 Y CA -0.718 57.006 58.100 -0.628 0.000 1.100 256 Y CB 2.148 40.278 38.460 -0.551 0.000 1.192 256 Y HN 0.200 nan 8.280 nan 0.000 0.458 257 A N 2.603 124.742 122.820 -1.136 0.000 2.387 257 A HA 0.919 5.239 4.320 0.000 0.000 0.298 257 A C -1.873 175.053 177.584 -1.097 0.000 1.165 257 A CA -0.673 50.760 52.037 -1.007 0.000 0.814 257 A CB 0.920 19.325 19.000 -0.992 0.000 1.357 257 A HN 0.548 nan 8.150 nan 0.000 0.443 258 F N -0.109 119.721 119.950 -0.200 0.000 2.539 258 F HA 0.594 5.121 4.527 0.000 0.000 0.328 258 F C 0.551 176.435 175.800 0.139 0.000 1.148 258 F CA -0.617 57.300 58.000 -0.137 0.000 0.940 258 F CB 1.807 40.472 39.000 -0.558 0.000 1.194 258 F HN 0.633 nan 8.300 nan 0.000 0.438 259 A N 5.285 128.342 122.820 0.396 0.000 2.347 259 A HA 0.653 4.973 4.320 0.000 0.000 0.287 259 A C -0.343 177.427 177.584 0.310 0.000 1.199 259 A CA -0.403 51.802 52.037 0.279 0.000 0.851 259 A CB -0.121 18.951 19.000 0.120 0.000 1.118 259 A HN 0.804 nan 8.150 nan 0.000 0.525 260 L N 3.091 124.475 121.223 0.269 0.000 2.350 260 L HA 0.348 4.689 4.340 0.000 0.000 0.275 260 L C -0.021 176.944 176.870 0.159 0.000 1.099 260 L CA -0.624 54.372 54.840 0.260 0.000 0.808 260 L CB 0.694 42.887 42.059 0.223 0.000 1.149 260 L HN 0.610 nan 8.230 nan 0.000 0.442 261 N N 2.505 121.270 118.700 0.109 0.000 2.372 261 N HA 0.372 5.112 4.740 0.000 0.000 0.285 261 N C -0.831 174.672 175.510 -0.013 0.000 1.008 261 N CA -0.777 52.291 53.050 0.030 0.000 0.880 261 N CB 2.116 40.595 38.487 -0.013 0.000 1.239 261 N HN 0.395 nan 8.380 nan 0.000 0.484 262 R N 0.391 120.891 120.500 -0.000 0.000 2.459 262 R HA 0.476 4.816 4.340 0.000 0.000 0.281 262 R C 0.951 177.226 176.300 -0.041 0.000 1.050 262 R CA -0.352 55.743 56.100 -0.010 0.000 1.055 262 R CB 1.000 31.311 30.300 0.017 0.000 1.045 262 R HN 0.808 nan 8.270 nan 0.000 0.495 263 G N -0.453 108.315 108.800 -0.053 0.000 3.430 263 G HA2 -0.042 3.918 3.960 0.000 0.000 0.222 263 G HA3 -0.042 3.918 3.960 0.000 0.000 0.222 263 G C 0.033 174.911 174.900 -0.038 0.000 1.102 263 G CA 0.452 45.514 45.100 -0.063 0.000 0.927 263 G HN 0.676 nan 8.290 nan 0.000 0.597 264 S N -0.903 114.785 115.700 -0.019 0.000 3.611 264 S HA 0.222 4.692 4.470 0.000 0.000 0.816 264 S C 1.369 175.968 174.600 -0.003 0.000 1.606 264 S CA 1.776 59.974 58.200 -0.002 0.000 1.362 264 S CB -0.755 62.446 63.200 0.001 0.000 0.349 264 S HN 2.451 nan 8.310 nan 0.000 0.633 265 G N 0.795 109.598 108.800 0.005 0.000 2.248 265 G HA2 -0.020 3.940 3.960 0.000 0.000 0.263 265 G HA3 -0.020 3.940 3.960 0.000 0.000 0.263 265 G C 0.104 175.009 174.900 0.008 0.000 1.082 265 G CA 1.065 46.166 45.100 0.002 0.000 0.863 265 G HN 1.683 nan 8.290 nan 0.000 0.495 266 S N -1.928 113.787 115.700 0.026 0.000 3.144 266 S HA 1.033 5.503 4.470 0.000 0.000 0.325 266 S C 0.433 175.066 174.600 0.055 0.000 1.161 266 S CA 0.680 58.912 58.200 0.053 0.000 0.920 266 S CB 1.606 64.870 63.200 0.106 0.000 1.340 266 S HN 2.178 nan 8.310 nan 0.000 0.681 267 G N 0.020 108.879 108.800 0.099 0.000 2.333 267 G HA2 0.327 4.287 3.960 0.000 0.000 0.288 267 G HA3 0.327 4.287 3.960 0.000 0.000 0.288 267 G C -2.129 172.811 174.900 0.068 0.000 1.286 267 G CA -0.585 44.553 45.100 0.063 0.000 0.865 267 G HN 0.759 nan 8.290 nan 0.000 0.506 268 I N 1.347 121.919 120.570 0.003 0.000 2.404 268 I HA 0.612 4.782 4.170 0.000 0.000 0.293 268 I C 0.208 176.295 176.117 -0.049 0.000 0.992 268 I CA -0.919 60.367 61.300 -0.023 0.000 1.149 268 I CB 1.709 39.669 38.000 -0.066 0.000 1.315 268 I HN 0.686 nan 8.210 nan 0.000 0.446 269 I N 1.259 121.804 120.570 -0.042 0.000 2.892 269 I HA 0.651 4.822 4.170 0.000 0.000 0.306 269 I C -0.742 175.333 176.117 -0.071 0.000 1.078 269 I CA -0.459 60.788 61.300 -0.088 0.000 1.032 269 I CB 2.480 40.392 38.000 -0.147 0.000 1.229 269 I HN 0.314 nan 8.210 nan 0.000 0.435 270 T N 2.856 117.361 114.554 -0.082 0.000 2.770 270 T HA 0.560 4.911 4.350 0.000 0.000 0.283 270 T C -0.503 174.164 174.700 -0.055 0.000 0.988 270 T CA -0.468 61.598 62.100 -0.057 0.000 0.957 270 T CB 0.910 69.754 68.868 -0.041 0.000 0.930 270 T HN 0.698 nan 8.240 nan 0.000 0.443 271 S N 1.633 117.311 115.700 -0.037 0.000 2.542 271 S HA 0.335 4.805 4.470 0.000 0.000 0.276 271 S C -0.974 173.621 174.600 -0.009 0.000 1.148 271 S CA -0.715 57.472 58.200 -0.022 0.000 0.886 271 S CB 1.367 64.543 63.200 -0.040 0.000 1.109 271 S HN 0.590 nan 8.310 nan 0.000 0.458 272 D N 2.068 122.472 120.400 0.007 0.000 2.402 272 D HA 0.294 4.934 4.640 0.000 0.000 0.216 272 D C 0.758 177.060 176.300 0.003 0.000 1.128 272 D CA 0.107 54.109 54.000 0.003 0.000 0.833 272 D CB 0.833 41.638 40.800 0.009 0.000 0.971 272 D HN 0.625 nan 8.370 nan 0.000 0.503 273 A N 2.431 125.254 122.820 0.004 0.000 2.406 273 A HA 0.386 4.706 4.320 0.000 0.000 0.243 273 A C -2.153 175.418 177.584 -0.022 0.000 1.082 273 A CA -0.752 51.280 52.037 -0.008 0.000 0.786 273 A CB 0.017 19.014 19.000 -0.005 0.000 1.029 273 A HN -0.061 nan 8.150 nan 0.000 0.495 274 P HA 0.344 nan 4.420 nan 0.000 0.288 274 P C -0.803 176.468 177.300 -0.049 0.000 1.267 274 P CA -0.277 62.798 63.100 -0.041 0.000 0.815 274 P CB 1.229 32.901 31.700 -0.045 0.000 0.989 275 V N 4.379 124.324 119.914 0.051 0.000 2.530 275 V HA 0.217 4.338 4.120 0.000 0.000 0.282 275 V C 0.567 176.817 176.094 0.260 0.000 1.048 275 V CA 0.028 62.377 62.300 0.081 0.000 0.997 275 V CB -0.379 31.461 31.823 0.028 0.000 0.987 275 V HN 0.607 nan 8.190 nan 0.000 0.477 276 H N 1.950 121.026 119.070 0.010 0.000 2.865 276 H HA 0.247 4.804 4.556 0.000 0.000 0.372 276 H C -0.643 174.689 175.328 0.007 0.000 1.173 276 H CA -0.986 55.068 56.048 0.009 0.000 1.147 276 H CB 2.171 31.943 29.762 0.017 0.000 1.805 276 H HN 0.609 nan 8.280 nan 0.000 0.553 277 D N 2.413 122.856 120.400 0.072 0.000 2.385 277 D HA 0.073 4.713 4.640 0.000 0.000 0.260 277 D C -0.800 175.536 176.300 0.060 0.000 1.326 277 D CA 0.501 54.521 54.000 0.034 0.000 1.023 277 D CB -0.459 40.334 40.800 -0.012 0.000 1.083 277 D HN 0.420 nan 8.370 nan 0.000 0.517 278 c N 3.789 122.431 118.600 0.071 0.000 3.307 278 c HA 0.483 5.053 4.570 0.000 0.000 0.333 278 c C -1.615 172.510 174.090 0.060 0.000 1.291 278 c CA -0.788 55.583 56.329 0.070 0.000 1.273 278 c CB 1.703 44.273 42.510 0.100 0.000 1.580 278 c HN 0.525 nan 8.230 nan 0.000 0.481 279 D N 1.492 121.922 120.400 0.049 0.000 2.374 279 D HA 0.760 5.400 4.640 0.000 0.000 0.239 279 D C -0.546 175.780 176.300 0.043 0.000 0.991 279 D CA 0.130 54.157 54.000 0.045 0.000 0.960 279 D CB 2.240 43.059 40.800 0.032 0.000 1.284 279 D HN 0.827 nan 8.370 nan 0.000 0.512 280 T N -0.665 113.913 114.554 0.041 0.000 2.775 280 T HA 0.202 4.552 4.350 0.000 0.000 0.320 280 T C -0.445 174.267 174.700 0.020 0.000 1.597 280 T CA -0.476 61.642 62.100 0.030 0.000 1.022 280 T CB 1.594 70.480 68.868 0.030 0.000 1.485 280 T HN 0.261 nan 8.240 nan 0.000 0.494 281 K N -0.035 120.370 120.400 0.008 0.000 2.370 281 K HA 0.319 4.639 4.320 0.000 0.000 0.194 281 K C 0.161 176.750 176.600 -0.018 0.000 1.070 281 K CA 0.086 56.372 56.287 -0.002 0.000 0.998 281 K CB 0.659 33.158 32.500 -0.003 0.000 0.911 281 K HN 0.476 nan 8.250 nan 0.000 0.533 282 c N 1.766 120.354 118.600 -0.021 0.000 2.364 282 c HA 0.456 5.027 4.570 0.000 0.000 0.324 282 c C -1.436 172.612 174.090 -0.069 0.000 1.234 282 c CA -0.485 55.818 56.329 -0.044 0.000 1.417 282 c CB 0.769 43.266 42.510 -0.022 0.000 2.101 282 c HN 0.285 nan 8.230 nan 0.000 0.466 283 Q N 3.351 123.066 119.800 -0.141 0.000 2.321 283 Q HA 0.721 5.061 4.340 0.000 0.000 0.270 283 Q C -0.141 175.692 176.000 -0.279 0.000 1.032 283 Q CA 0.011 55.688 55.803 -0.210 0.000 0.784 283 Q CB 1.965 30.502 28.738 -0.335 0.000 1.264 283 Q HN 0.918 nan 8.270 nan 0.000 0.448 284 T N 0.243 114.634 114.554 -0.271 0.000 2.926 284 T HA 0.609 4.959 4.350 0.000 0.000 0.289 284 T C -2.083 172.359 174.700 -0.430 0.000 1.054 284 T CA -2.123 59.743 62.100 -0.390 0.000 1.015 284 T CB 1.424 70.089 68.868 -0.338 0.000 1.167 284 T HN 0.387 nan 8.240 nan 0.000 0.526 285 P HA 0.011 nan 4.420 nan 0.000 0.222 285 P C 0.898 178.068 177.300 -0.217 0.000 1.147 285 P CA 1.137 63.975 63.100 -0.437 0.000 0.790 285 P CB -0.103 31.248 31.700 -0.581 0.000 0.780 286 H N -2.154 116.745 119.070 -0.287 0.000 2.497 286 H HA 0.312 4.868 4.556 0.000 0.000 0.282 286 H C 1.063 176.167 175.328 -0.375 0.000 1.003 286 H CA 0.095 55.956 56.048 -0.312 0.000 1.307 286 H CB 0.352 29.837 29.762 -0.462 0.000 1.437 286 H HN 0.138 nan 8.280 nan 0.000 0.544 287 G N -0.530 108.127 108.800 -0.238 0.000 2.328 287 G HA2 0.381 4.341 3.960 0.000 0.000 0.299 287 G HA3 0.381 4.341 3.960 0.000 0.000 0.299 287 G C -1.505 173.368 174.900 -0.045 0.000 1.435 287 G CA -0.490 44.567 45.100 -0.072 0.000 0.865 287 G HN 0.321 nan 8.290 nan 0.000 0.601 288 A N -0.246 122.593 122.820 0.031 0.000 2.386 288 A HA 0.687 5.007 4.320 0.000 0.000 0.248 288 A C 0.040 177.667 177.584 0.071 0.000 1.082 288 A CA -0.062 51.990 52.037 0.027 0.000 0.789 288 A CB 0.193 19.214 19.000 0.036 0.000 1.025 288 A HN 0.843 nan 8.150 nan 0.000 0.490 289 I N 1.527 122.124 120.570 0.044 0.000 2.465 289 I HA 0.306 4.476 4.170 0.000 0.000 0.291 289 I C -0.422 175.720 176.117 0.041 0.000 1.014 289 I CA -0.648 60.689 61.300 0.062 0.000 1.093 289 I CB 1.540 39.574 38.000 0.057 0.000 1.267 289 I HN 0.744 nan 8.210 nan 0.000 0.431 290 N N 3.717 122.443 118.700 0.043 0.000 2.682 290 N HA 0.421 5.161 4.740 0.000 0.000 0.252 290 N C -1.260 174.266 175.510 0.027 0.000 1.081 290 N CA 0.006 53.073 53.050 0.029 0.000 0.844 290 N CB 0.898 39.402 38.487 0.028 0.000 1.167 290 N HN 0.648 nan 8.380 nan 0.000 0.523 291 S N 1.113 116.825 115.700 0.021 0.000 2.570 291 S HA 0.543 5.013 4.470 0.000 0.000 0.270 291 S C -0.342 174.259 174.600 0.002 0.000 1.149 291 S CA -0.536 57.674 58.200 0.017 0.000 0.837 291 S CB 1.067 64.284 63.200 0.029 0.000 1.124 291 S HN 0.246 nan 8.310 nan 0.000 0.465 292 S N 1.569 117.268 115.700 -0.002 0.000 2.559 292 S HA 0.370 4.841 4.470 0.000 0.000 0.226 292 S C 0.206 174.788 174.600 -0.031 0.000 1.000 292 S CA -0.408 57.782 58.200 -0.017 0.000 0.948 292 S CB -0.185 63.008 63.200 -0.012 0.000 0.870 292 S HN 0.578 nan 8.310 nan 0.000 0.497 293 L N 3.142 124.353 121.223 -0.020 0.000 2.452 293 L HA 0.197 4.537 4.340 0.000 0.000 0.267 293 L C -1.042 175.764 176.870 -0.107 0.000 1.188 293 L CA -1.405 53.417 54.840 -0.030 0.000 0.821 293 L CB 0.154 42.226 42.059 0.022 0.000 1.102 293 L HN -0.010 nan 8.230 nan 0.000 0.470 294 P HA -0.045 nan 4.420 nan 0.000 0.225 294 P C -0.143 176.692 177.300 -0.775 0.000 1.156 294 P CA 1.162 63.926 63.100 -0.560 0.000 0.787 294 P CB 0.274 31.503 31.700 -0.784 0.000 0.802 295 F N -0.140 119.810 119.950 0.000 0.000 2.640 295 F HA 0.553 5.081 4.527 0.000 0.000 0.324 295 F C -0.078 175.726 175.800 0.006 0.000 1.077 295 F CA -1.003 56.992 58.000 -0.009 0.000 0.965 295 F CB 1.512 40.489 39.000 -0.038 0.000 1.351 295 F HN -0.280 nan 8.300 nan 0.000 0.487 296 Q N -0.089 119.845 119.800 0.224 0.000 2.386 296 Q HA 0.360 4.700 4.340 0.000 0.000 0.274 296 Q C -1.480 174.594 176.000 0.123 0.000 1.011 296 Q CA -0.942 54.962 55.803 0.167 0.000 0.867 296 Q CB 1.385 30.230 28.738 0.178 0.000 1.409 296 Q HN 0.501 nan 8.270 nan 0.000 0.395 297 N N 2.386 121.156 118.700 0.117 0.000 2.328 297 N HA 0.149 4.889 4.740 0.000 0.000 0.247 297 N C -0.115 175.603 175.510 0.348 0.000 1.165 297 N CA -0.170 52.935 53.050 0.092 0.000 0.873 297 N CB 0.252 38.734 38.487 -0.007 0.000 1.125 297 N HN 0.592 nan 8.380 nan 0.000 0.513 298 I N -0.087 120.708 120.570 0.374 0.000 2.206 298 I HA 0.019 4.189 4.170 0.000 0.000 0.239 298 I C 0.496 176.789 176.117 0.292 0.000 1.078 298 I CA 1.342 62.843 61.300 0.337 0.000 1.367 298 I CB -1.048 37.113 38.000 0.268 0.000 1.078 298 I HN 0.356 nan 8.210 nan 0.000 0.413 299 H N 0.491 119.584 119.070 0.038 0.000 3.094 299 H HA 0.196 4.752 4.556 0.000 0.000 0.346 299 H C -2.258 172.567 175.328 -0.839 0.000 1.238 299 H CA -0.992 54.809 56.048 -0.412 0.000 1.209 299 H CB 2.894 32.404 29.762 -0.420 0.000 1.911 299 H HN -0.228 nan 8.280 nan 0.000 0.540 300 P HA -0.040 nan 4.420 nan 0.000 0.222 300 P C 0.255 177.464 177.300 -0.152 0.000 1.153 300 P CA 0.322 62.969 63.100 -0.754 0.000 0.798 300 P CB 0.876 32.186 31.700 -0.650 0.000 0.796 301 V N 0.972 120.950 119.914 0.108 0.000 2.488 301 V HA 0.244 4.364 4.120 0.000 0.000 0.277 301 V C 0.520 176.476 176.094 -0.230 0.000 1.046 301 V CA 0.669 62.887 62.300 -0.136 0.000 0.986 301 V CB 0.691 32.339 31.823 -0.292 0.000 0.989 301 V HN 0.050 nan 8.190 nan 0.000 0.475 302 T N 6.183 120.637 114.554 -0.168 0.000 2.909 302 T HA 0.694 5.044 4.350 0.000 0.000 0.299 302 T C -0.766 173.837 174.700 -0.162 0.000 1.073 302 T CA -0.322 61.683 62.100 -0.157 0.000 0.999 302 T CB 1.418 70.242 68.868 -0.074 0.000 1.098 302 T HN 0.416 nan 8.240 nan 0.000 0.477 303 I N 2.406 122.861 120.570 -0.191 0.000 2.512 303 I HA 0.613 4.783 4.170 0.000 0.000 0.287 303 I C 0.635 176.674 176.117 -0.130 0.000 1.069 303 I CA -0.401 60.790 61.300 -0.182 0.000 1.056 303 I CB 1.567 39.377 38.000 -0.317 0.000 1.229 303 I HN 0.954 nan 8.210 nan 0.000 0.429 304 G N 5.697 114.452 108.800 -0.075 0.000 2.445 304 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 304 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 304 G C -0.729 174.149 174.900 -0.037 0.000 1.217 304 G CA -0.669 44.403 45.100 -0.046 0.000 1.002 304 G HN 0.593 nan 8.290 nan 0.000 0.574 305 E N 0.196 120.379 120.200 -0.028 0.000 2.109 305 E HA 0.528 4.878 4.350 0.000 0.000 0.278 305 E C -0.526 176.060 176.600 -0.023 0.000 0.954 305 E CA -0.236 56.150 56.400 -0.024 0.000 0.779 305 E CB 1.187 30.875 29.700 -0.020 0.000 1.093 305 E HN 0.630 nan 8.360 nan 0.000 0.401 306 c N 3.309 121.897 118.600 -0.020 0.000 3.044 306 c HA 0.541 5.112 4.570 0.000 0.000 0.315 306 c C -2.281 171.805 174.090 -0.008 0.000 1.320 306 c CA -1.455 54.868 56.329 -0.010 0.000 1.582 306 c CB 1.434 43.942 42.510 -0.003 0.000 2.039 306 c HN 0.608 nan 8.230 nan 0.000 0.466 307 P HA 0.307 nan 4.420 nan 0.000 0.277 307 P C -1.019 176.300 177.300 0.032 0.000 1.240 307 P CA -0.382 62.706 63.100 -0.021 0.000 0.798 307 P CB 0.468 32.172 31.700 0.006 0.000 0.979 308 K N 2.420 122.817 120.400 -0.004 0.000 2.419 308 K HA 0.014 4.334 4.320 0.000 0.000 0.282 308 K C -0.797 175.939 176.600 0.226 0.000 1.056 308 K CA 0.034 56.386 56.287 0.108 0.000 1.035 308 K CB -0.837 31.722 32.500 0.099 0.000 0.921 308 K HN 0.317 nan 8.250 nan 0.000 0.472 309 Y N 4.035 124.401 120.300 0.109 0.000 2.511 309 Y HA 0.360 4.910 4.550 0.000 0.000 0.332 309 Y C -0.487 175.477 175.900 0.108 0.000 1.177 309 Y CA 0.265 58.425 58.100 0.101 0.000 1.422 309 Y CB 0.573 39.068 38.460 0.059 0.000 1.271 309 Y HN 0.358 nan 8.280 nan 0.000 0.550 310 V N 6.470 125.853 119.914 -0.886 0.000 3.147 310 V HA 0.253 4.373 4.120 0.000 0.000 0.306 310 V C -0.276 175.318 176.094 -0.833 0.000 1.209 310 V CA -1.198 60.712 62.300 -0.650 0.000 1.023 310 V CB 2.580 34.205 31.823 -0.330 0.000 1.059 310 V HN 0.812 nan 8.190 nan 0.000 0.435 311 K N 1.249 121.374 120.400 -0.459 0.000 2.437 311 K HA 0.248 4.568 4.320 0.000 0.000 0.198 311 K C 0.390 176.878 176.600 -0.186 0.000 1.024 311 K CA -0.056 56.066 56.287 -0.276 0.000 1.148 311 K CB 0.387 32.815 32.500 -0.120 0.000 0.860 311 K HN 0.550 nan 8.250 nan 0.000 0.515 312 S N 0.525 116.094 115.700 -0.219 0.000 2.576 312 S HA 0.039 4.509 4.470 0.000 0.000 0.276 312 S C 1.182 175.718 174.600 -0.107 0.000 1.339 312 S CA -0.155 57.947 58.200 -0.163 0.000 1.039 312 S CB 1.481 64.554 63.200 -0.212 0.000 0.902 312 S HN 0.124 nan 8.310 nan 0.000 0.516 313 T N 1.461 115.970 114.554 -0.075 0.000 3.039 313 T HA 0.156 4.506 4.350 0.000 0.000 0.250 313 T C 0.552 175.230 174.700 -0.036 0.000 1.052 313 T CA 0.636 62.710 62.100 -0.042 0.000 1.125 313 T CB 0.065 68.914 68.868 -0.031 0.000 0.908 313 T HN 0.474 nan 8.240 nan 0.000 0.473 314 K N 0.585 120.955 120.400 -0.051 0.000 2.498 314 K HA 0.599 4.919 4.320 0.000 0.000 0.254 314 K C -2.107 174.456 176.600 -0.062 0.000 0.933 314 K CA -0.671 55.592 56.287 -0.040 0.000 0.806 314 K CB 1.528 34.010 32.500 -0.030 0.000 1.301 314 K HN 0.023 nan 8.250 nan 0.000 0.432 315 L N 4.271 125.468 121.223 -0.042 0.000 2.564 315 L HA 0.334 4.674 4.340 0.000 0.000 0.259 315 L C -1.161 175.710 176.870 0.002 0.000 1.101 315 L CA -0.351 54.459 54.840 -0.051 0.000 0.900 315 L CB 1.538 43.537 42.059 -0.099 0.000 1.110 315 L HN 0.602 nan 8.230 nan 0.000 0.468 316 R N 3.268 123.768 120.500 0.000 0.000 2.480 316 R HA 0.687 5.027 4.340 0.000 0.000 0.306 316 R C -1.141 175.169 176.300 0.018 0.000 0.958 316 R CA -0.581 55.530 56.100 0.017 0.000 0.861 316 R CB 1.845 32.152 30.300 0.012 0.000 1.171 316 R HN 0.424 nan 8.270 nan 0.000 0.445 317 M N 2.833 122.451 119.600 0.031 0.000 2.318 317 M HA 0.411 4.891 4.480 0.000 0.000 0.347 317 M C -0.217 176.101 176.300 0.030 0.000 1.175 317 M CA -0.671 54.646 55.300 0.029 0.000 1.075 317 M CB 1.978 34.601 32.600 0.038 0.000 1.614 317 M HN 0.756 nan 8.290 nan 0.000 0.456 318 A N 1.797 124.633 122.820 0.025 0.000 2.328 318 A HA 0.495 4.815 4.320 0.000 0.000 0.284 318 A C 0.712 178.319 177.584 0.038 0.000 1.160 318 A CA -0.425 51.631 52.037 0.032 0.000 0.818 318 A CB 0.114 19.126 19.000 0.020 0.000 1.087 318 A HN 0.972 nan 8.150 nan 0.000 0.504 319 T N 0.661 115.250 114.554 0.059 0.000 3.085 319 T HA 0.329 4.680 4.350 0.000 0.000 0.241 319 T C 1.316 176.056 174.700 0.067 0.000 0.988 319 T CA 0.712 62.843 62.100 0.051 0.000 1.117 319 T CB -0.608 68.290 68.868 0.050 0.000 0.978 319 T HN 0.854 nan 8.240 nan 0.000 0.454 320 G N 2.376 111.261 108.800 0.142 0.000 2.580 320 G HA2 0.534 4.494 3.960 0.000 0.000 0.225 320 G HA3 0.534 4.494 3.960 0.000 0.000 0.225 320 G C -0.500 174.467 174.900 0.111 0.000 1.521 320 G CA -0.355 44.867 45.100 0.205 0.000 1.068 320 G HN 0.463 nan 8.290 nan 0.000 0.564 321 L N -2.448 118.844 121.223 0.115 0.000 2.211 321 L HA 0.615 4.955 4.340 0.000 0.000 0.259 321 L C 0.511 177.386 176.870 0.009 0.000 1.031 321 L CA -1.496 53.361 54.840 0.029 0.000 0.877 321 L CB 0.754 42.804 42.059 -0.014 0.000 1.457 321 L HN 0.475 nan 8.230 nan 0.000 0.466 322 R N 1.057 121.530 120.500 -0.045 0.000 2.458 322 R HA 0.063 4.403 4.340 0.000 0.000 0.303 322 R C -0.442 175.856 176.300 -0.003 0.000 1.013 322 R CA -0.014 56.065 56.100 -0.036 0.000 1.026 322 R CB -0.052 30.208 30.300 -0.067 0.000 0.948 322 R HN 0.694 nan 8.270 nan 0.000 0.417 323 N N 5.481 124.187 118.700 0.011 0.000 2.415 323 N HA 0.070 4.810 4.740 0.000 0.000 0.250 323 N C -0.786 174.745 175.510 0.035 0.000 1.127 323 N CA -0.188 52.876 53.050 0.022 0.000 0.945 323 N CB 0.479 38.959 38.487 -0.011 0.000 1.196 323 N HN 0.452 nan 8.380 nan 0.000 0.499 324 I N 5.626 126.248 120.570 0.087 0.000 2.692 324 I HA 0.250 4.420 4.170 0.000 0.000 0.285 324 I C -1.591 174.553 176.117 0.045 0.000 1.191 324 I CA -1.681 59.671 61.300 0.088 0.000 1.128 324 I CB 0.318 38.422 38.000 0.173 0.000 1.585 324 I HN 0.402 nan 8.210 nan 0.000 0.558 325 P HA -0.046 nan 4.420 nan 0.000 0.220 325 P C 1.065 178.349 177.300 -0.027 0.000 1.148 325 P CA 0.834 63.916 63.100 -0.030 0.000 0.803 325 P CB 0.368 32.047 31.700 -0.035 0.000 0.782 326 A N -0.423 122.390 122.820 -0.011 0.000 2.550 326 A HA -0.264 4.056 4.320 0.000 0.000 0.298 326 A C 0.646 178.218 177.584 -0.019 0.000 1.485 326 A CA 0.977 53.008 52.037 -0.011 0.000 0.780 326 A CB -1.914 17.080 19.000 -0.010 0.000 1.045 326 A HN 0.405 nan 8.150 nan 0.000 0.423 327 R N 0.000 120.488 120.500 -0.020 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 327 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535