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 1rvx_1_I DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI 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 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 1.380 115.932 114.554 -0.003 0.000 2.906 6 T HA 0.755 5.105 4.350 -0.000 0.000 0.295 6 T C -0.586 174.112 174.700 -0.004 0.000 1.061 6 T CA -0.619 61.479 62.100 -0.004 0.000 1.000 6 T CB 1.821 70.686 68.868 -0.005 0.000 1.103 6 T HN 0.379 nan 8.240 nan 0.000 0.486 7 I N 1.382 121.950 120.570 -0.003 0.000 2.534 7 I HA 0.605 4.774 4.170 -0.000 0.000 0.288 7 I C -1.200 174.915 176.117 -0.003 0.000 1.077 7 I CA -0.472 60.826 61.300 -0.003 0.000 1.051 7 I CB 0.696 38.696 38.000 -0.000 0.000 1.234 7 I HN 0.712 nan 8.210 nan 0.000 0.425 8 C N 6.620 125.916 119.300 -0.007 0.000 2.562 8 C HA 0.652 5.112 4.460 -0.000 0.000 0.332 8 C C -0.324 174.663 174.990 -0.005 0.000 1.201 8 C CA -0.623 58.390 59.018 -0.009 0.000 1.803 8 C CB 1.334 29.061 27.740 -0.020 0.000 2.328 8 C HN 0.527 nan 8.230 nan 0.000 0.500 9 I N 2.062 122.634 120.570 0.002 0.000 2.354 9 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 9 I C 0.694 176.817 176.117 0.009 0.000 0.989 9 I CA 0.676 61.985 61.300 0.016 0.000 1.188 9 I CB 1.090 39.110 38.000 0.033 0.000 1.342 9 I HN 0.915 nan 8.210 nan 0.000 0.457 10 G N 4.576 113.378 108.800 0.003 0.000 2.788 10 G HA2 0.705 4.665 3.960 -0.000 0.000 0.293 10 G HA3 0.705 4.665 3.960 -0.000 0.000 0.293 10 G C -1.875 173.041 174.900 0.028 0.000 1.392 10 G CA -0.531 44.527 45.100 -0.071 0.000 0.810 10 G HN 0.418 nan 8.290 nan 0.000 0.508 11 Y N -2.005 118.316 120.300 0.035 0.000 2.576 11 Y HA 0.756 5.306 4.550 -0.000 0.000 0.346 11 Y C 0.002 175.951 175.900 0.081 0.000 1.018 11 Y CA -1.593 56.545 58.100 0.063 0.000 1.050 11 Y CB 0.769 39.263 38.460 0.057 0.000 1.280 11 Y HN 0.814 nan 8.280 nan 0.000 0.474 12 H N 1.268 120.465 119.070 0.212 0.000 2.929 12 H HA 0.538 5.094 4.556 -0.000 0.000 0.358 12 H C -0.860 174.579 175.328 0.185 0.000 1.111 12 H CA 0.846 56.984 56.048 0.150 0.000 1.409 12 H CB 0.507 30.362 29.762 0.156 0.000 1.373 12 H HN 1.048 nan 8.280 nan 0.000 0.610 13 A N 3.760 126.167 122.820 -0.689 0.000 2.604 13 A HA 0.519 4.839 4.320 -0.000 0.000 0.295 13 A C -1.183 176.043 177.584 -0.596 0.000 1.067 13 A CA -0.346 51.448 52.037 -0.405 0.000 0.683 13 A CB 1.434 20.333 19.000 -0.169 0.000 1.281 13 A HN 1.037 nan 8.150 nan 0.000 0.407 14 N N -0.763 117.776 118.700 -0.268 0.000 3.526 14 N HA 0.304 5.044 4.740 -0.000 0.000 0.328 14 N C -0.287 175.176 175.510 -0.077 0.000 1.601 14 N CA -0.097 52.864 53.050 -0.149 0.000 0.834 14 N CB 0.083 38.553 38.487 -0.028 0.000 1.983 14 N HN 0.463 nan 8.380 nan 0.000 0.579 15 N N -1.419 117.252 118.700 -0.048 0.000 2.336 15 N HA 0.120 4.859 4.740 -0.000 0.000 0.189 15 N C -0.302 175.183 175.510 -0.041 0.000 1.113 15 N CA -0.223 52.804 53.050 -0.038 0.000 0.858 15 N CB 0.114 38.586 38.487 -0.025 0.000 0.970 15 N HN 0.516 nan 8.380 nan 0.000 0.471 16 S N -0.685 114.978 115.700 -0.061 0.000 2.561 16 S HA -0.035 4.434 4.470 -0.000 0.000 0.294 16 S C 0.883 175.455 174.600 -0.046 0.000 1.294 16 S CA 0.389 58.546 58.200 -0.070 0.000 1.055 16 S CB 0.362 63.485 63.200 -0.130 0.000 0.819 16 S HN 0.410 nan 8.310 nan 0.000 0.503 17 T N 2.510 117.042 114.554 -0.035 0.000 3.040 17 T HA 0.202 4.551 4.350 -0.000 0.000 0.266 17 T C -0.459 174.229 174.700 -0.019 0.000 1.005 17 T CA -0.422 61.664 62.100 -0.024 0.000 0.906 17 T CB -0.326 68.531 68.868 -0.018 0.000 1.082 17 T HN 0.688 nan 8.240 nan 0.000 0.531 18 D N 3.145 123.532 120.400 -0.023 0.000 2.472 18 D HA 0.217 4.857 4.640 -0.000 0.000 0.237 18 D C 0.615 176.909 176.300 -0.009 0.000 1.141 18 D CA 0.734 54.725 54.000 -0.014 0.000 0.875 18 D CB 1.102 41.894 40.800 -0.013 0.000 1.192 18 D HN 0.479 nan 8.370 nan 0.000 0.450 19 T N -2.082 112.468 114.554 -0.006 0.000 2.907 19 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 19 T C -0.254 174.443 174.700 -0.005 0.000 1.043 19 T CA -0.904 61.193 62.100 -0.005 0.000 1.003 19 T CB 1.517 70.380 68.868 -0.008 0.000 1.084 19 T HN 0.290 nan 8.240 nan 0.000 0.483 20 V N -1.388 118.523 119.914 -0.005 0.000 3.114 20 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 20 V C -1.625 174.463 176.094 -0.010 0.000 1.168 20 V CA -1.095 61.201 62.300 -0.007 0.000 1.015 20 V CB 2.060 33.882 31.823 -0.002 0.000 1.050 20 V HN 0.903 nan 8.190 nan 0.000 0.433 21 D N 1.579 121.970 120.400 -0.015 0.000 2.217 21 D HA 0.807 5.446 4.640 -0.000 0.000 0.248 21 D C 0.248 176.539 176.300 -0.016 0.000 1.008 21 D CA 0.242 54.232 54.000 -0.017 0.000 0.914 21 D CB 2.084 42.870 40.800 -0.022 0.000 1.182 21 D HN 1.161 nan 8.370 nan 0.000 0.451 22 T N -3.251 111.294 114.554 -0.015 0.000 2.742 22 T HA 0.302 4.652 4.350 -0.000 0.000 0.282 22 T C 0.692 175.382 174.700 -0.016 0.000 1.025 22 T CA -0.678 61.413 62.100 -0.015 0.000 1.020 22 T CB 0.835 69.695 68.868 -0.013 0.000 1.317 22 T HN 0.020 nan 8.240 nan 0.000 0.538 23 V N 0.135 120.040 119.914 -0.015 0.000 2.591 23 V HA 0.159 4.278 4.120 -0.000 0.000 0.249 23 V C 1.898 177.984 176.094 -0.013 0.000 1.053 23 V CA 1.274 63.566 62.300 -0.014 0.000 1.068 23 V CB -0.976 30.839 31.823 -0.013 0.000 0.689 23 V HN 0.749 nan 8.190 nan 0.000 0.462 24 L N -0.623 120.592 121.223 -0.012 0.000 2.354 24 L HA 0.311 4.651 4.340 -0.000 0.000 0.212 24 L C 1.051 177.914 176.870 -0.011 0.000 1.091 24 L CA 0.551 55.384 54.840 -0.011 0.000 0.828 24 L CB 0.165 42.218 42.059 -0.011 0.000 0.973 24 L HN 0.347 nan 8.230 nan 0.000 0.461 25 E N 0.298 120.491 120.200 -0.012 0.000 2.331 25 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 25 E C -1.150 175.443 176.600 -0.012 0.000 0.895 25 E CA -0.622 55.772 56.400 -0.011 0.000 0.753 25 E CB 2.035 31.729 29.700 -0.010 0.000 1.216 25 E HN -0.049 nan 8.360 nan 0.000 0.434 26 K N 2.005 122.398 120.400 -0.011 0.000 2.139 26 K HA 0.359 4.679 4.320 -0.000 0.000 0.243 26 K C -0.410 176.184 176.600 -0.011 0.000 0.983 26 K CA -0.879 55.401 56.287 -0.012 0.000 0.890 26 K CB 0.675 33.167 32.500 -0.013 0.000 1.090 26 K HN 0.522 nan 8.250 nan 0.000 0.445 27 N N 0.449 119.142 118.700 -0.011 0.000 2.678 27 N HA -0.167 4.572 4.740 -0.000 0.000 0.268 27 N C -1.131 174.374 175.510 -0.008 0.000 1.010 27 N CA 0.438 53.482 53.050 -0.010 0.000 0.784 27 N CB -1.021 37.460 38.487 -0.009 0.000 0.905 27 N HN 0.192 nan 8.380 nan 0.000 0.552 28 V N 1.229 121.139 119.914 -0.007 0.000 2.406 28 V HA 0.173 4.292 4.120 -0.000 0.000 0.272 28 V C 0.942 177.034 176.094 -0.003 0.000 1.043 28 V CA -0.404 61.893 62.300 -0.005 0.000 0.915 28 V CB 1.773 33.592 31.823 -0.006 0.000 0.988 28 V HN 0.242 nan 8.190 nan 0.000 0.466 29 T N 5.629 120.181 114.554 -0.002 0.000 2.814 29 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 29 T C -0.033 174.669 174.700 0.004 0.000 0.956 29 T CA -0.178 61.921 62.100 -0.002 0.000 1.123 29 T CB 0.883 69.749 68.868 -0.004 0.000 0.902 29 T HN 0.691 nan 8.240 nan 0.000 0.528 30 V N 0.958 120.875 119.914 0.004 0.000 2.960 30 V HA 0.631 4.751 4.120 -0.000 0.000 0.315 30 V C 1.289 177.385 176.094 0.004 0.000 1.087 30 V CA -0.639 61.672 62.300 0.020 0.000 0.982 30 V CB 1.303 33.145 31.823 0.031 0.000 1.039 30 V HN 0.834 nan 8.190 nan 0.000 0.437 31 T N -0.758 113.820 114.554 0.040 0.000 2.821 31 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 31 T C 0.471 174.929 174.700 -0.403 0.000 1.046 31 T CA 1.573 63.638 62.100 -0.059 0.000 1.139 31 T CB -0.541 68.477 68.868 0.249 0.000 0.871 31 T HN 0.926 nan 8.240 nan 0.000 0.454 32 H N 0.251 119.355 119.070 0.056 0.000 2.947 32 H HA 0.660 5.215 4.556 -0.000 0.000 0.354 32 H C -0.733 174.607 175.328 0.020 0.000 1.085 32 H CA -0.525 55.543 56.048 0.032 0.000 1.253 32 H CB 2.039 31.811 29.762 0.017 0.000 1.757 32 H HN 0.409 nan 8.280 nan 0.000 0.523 33 S N 1.243 117.011 115.700 0.112 0.000 2.638 33 S HA 0.760 5.229 4.470 -0.000 0.000 0.274 33 S C -1.447 173.187 174.600 0.057 0.000 1.157 33 S CA -0.865 57.376 58.200 0.069 0.000 0.826 33 S CB 2.002 65.226 63.200 0.039 0.000 1.139 33 S HN 0.583 nan 8.310 nan 0.000 0.474 34 V N 1.292 121.232 119.914 0.043 0.000 2.686 34 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 34 V C -0.792 175.323 176.094 0.035 0.000 1.065 34 V CA -0.772 61.551 62.300 0.038 0.000 0.894 34 V CB 1.465 33.310 31.823 0.036 0.000 1.004 34 V HN 1.084 nan 8.190 nan 0.000 0.424 35 N N 4.659 123.379 118.700 0.033 0.000 2.514 35 N HA 0.376 5.116 4.740 -0.000 0.000 0.277 35 N C 0.260 175.801 175.510 0.053 0.000 1.126 35 N CA -0.466 52.605 53.050 0.036 0.000 0.978 35 N CB 1.081 39.586 38.487 0.029 0.000 1.106 35 N HN 0.768 nan 8.380 nan 0.000 0.461 36 L N 2.768 124.036 121.223 0.076 0.000 2.858 36 L HA 0.277 4.617 4.340 -0.000 0.000 0.251 36 L C -0.429 176.552 176.870 0.185 0.000 1.149 36 L CA -0.169 54.752 54.840 0.135 0.000 0.955 36 L CB 0.444 42.625 42.059 0.202 0.000 1.289 36 L HN 0.482 nan 8.230 nan 0.000 0.542 37 L N 1.153 122.443 121.223 0.112 0.000 2.294 37 L HA 0.413 4.753 4.340 -0.000 0.000 0.283 37 L C -0.050 176.866 176.870 0.076 0.000 1.015 37 L CA -0.298 54.603 54.840 0.102 0.000 0.831 37 L CB 1.179 43.255 42.059 0.029 0.000 1.217 37 L HN -0.106 nan 8.230 nan 0.000 0.420 38 E N 2.666 122.921 120.200 0.090 0.000 2.223 38 E HA 0.191 4.540 4.350 -0.000 0.000 0.282 38 E C -0.211 176.440 176.600 0.085 0.000 1.046 38 E CA 0.145 56.591 56.400 0.077 0.000 0.857 38 E CB 0.719 30.466 29.700 0.078 0.000 1.055 38 E HN 0.617 nan 8.360 nan 0.000 0.409 39 D N 1.591 122.033 120.400 0.070 0.000 2.503 39 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 39 D C -0.592 175.755 176.300 0.078 0.000 1.183 39 D CA -0.317 53.732 54.000 0.082 0.000 0.827 39 D CB 0.083 40.914 40.800 0.052 0.000 1.034 39 D HN 0.108 nan 8.370 nan 0.000 0.510 40 S N 0.204 115.941 115.700 0.061 0.000 2.472 40 S HA 0.622 5.092 4.470 -0.000 0.000 0.303 40 S C -0.681 173.958 174.600 0.066 0.000 1.099 40 S CA -0.716 57.486 58.200 0.003 0.000 1.077 40 S CB 1.125 64.314 63.200 -0.017 0.000 1.031 40 S HN 0.593 nan 8.310 nan 0.000 0.487 41 H N -0.219 118.860 119.070 0.015 0.000 3.008 41 H HA 0.567 5.123 4.556 -0.000 0.000 0.354 41 H C -0.476 174.849 175.328 -0.005 0.000 1.252 41 H CA -1.051 55.002 56.048 0.008 0.000 1.117 41 H CB 0.115 29.886 29.762 0.014 0.000 1.857 41 H HN 0.311 nan 8.280 nan 0.000 0.547 45 K N -0.812 119.639 120.400 0.085 0.000 6.806 45 K HA -0.137 4.183 4.320 -0.000 0.000 0.764 45 K C -0.812 175.856 176.600 0.113 0.000 2.469 45 K CA 0.197 56.552 56.287 0.115 0.000 1.793 45 K CB -0.756 31.735 32.500 -0.015 0.000 2.301 45 K HN 0.495 nan 8.250 nan 0.000 0.246 46 L N 3.670 124.981 121.223 0.147 0.000 2.289 46 L HA 0.423 4.763 4.340 -0.000 0.000 0.285 46 L C 0.437 177.402 176.870 0.158 0.000 1.049 46 L CA -0.796 54.130 54.840 0.143 0.000 0.804 46 L CB 1.305 43.441 42.059 0.128 0.000 1.195 46 L HN 0.642 nan 8.230 nan 0.000 0.428 47 c N 1.830 120.538 118.600 0.180 0.000 2.710 47 c HA 0.560 5.129 4.570 -0.000 0.000 0.367 47 c C 1.050 175.250 174.090 0.185 0.000 1.315 47 c CA -0.788 55.631 56.329 0.149 0.000 1.764 47 c CB 2.126 44.700 42.510 0.107 0.000 2.182 47 c HN 0.844 nan 8.230 nan 0.000 0.491 48 R N 0.396 120.969 120.500 0.121 0.000 2.225 48 R HA 0.174 4.513 4.340 -0.000 0.000 0.139 48 R C 0.421 176.807 176.300 0.144 0.000 0.745 48 R CA -0.477 55.689 56.100 0.110 0.000 1.634 48 R CB -0.212 30.122 30.300 0.058 0.000 1.019 48 R HN 0.541 nan 8.270 nan 0.000 0.629 49 K N 1.313 121.747 120.400 0.056 0.000 3.766 49 K HA -0.235 4.084 4.320 -0.000 0.000 0.198 49 K C 0.647 177.267 176.600 0.032 0.000 0.358 49 K CA 0.822 57.131 56.287 0.037 0.000 0.775 49 K CB -1.282 31.237 32.500 0.031 0.000 0.807 49 K HN 0.866 nan 8.250 nan 0.000 0.383 50 G N 0.024 108.845 108.800 0.035 0.000 2.234 50 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 50 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 50 G C 0.099 175.012 174.900 0.021 0.000 0.987 50 G CA 0.061 45.176 45.100 0.025 0.000 0.625 50 G HN 0.309 nan 8.290 nan 0.000 0.532 51 I N 2.111 122.697 120.570 0.027 0.000 2.331 51 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 51 I C 0.886 177.009 176.117 0.010 0.000 0.998 51 I CA -0.269 61.039 61.300 0.012 0.000 1.267 51 I CB 1.463 39.465 38.000 0.003 0.000 1.386 51 I HN 0.415 nan 8.210 nan 0.000 0.476 52 A N 8.216 131.025 122.820 -0.019 0.000 2.351 52 A HA 0.700 5.020 4.320 -0.000 0.000 0.257 52 A C -2.398 175.094 177.584 -0.153 0.000 1.087 52 A CA -1.090 50.906 52.037 -0.069 0.000 0.798 52 A CB -0.330 18.635 19.000 -0.059 0.000 1.033 52 A HN 0.483 nan 8.150 nan 0.000 0.488 53 P HA 0.382 nan 4.420 nan 0.000 0.278 53 P C -0.882 176.191 177.300 -0.378 0.000 1.266 53 P CA -0.532 62.184 63.100 -0.641 0.000 0.807 53 P CB 0.510 31.475 31.700 -1.225 0.000 1.094 54 L N 1.278 122.232 121.223 -0.449 0.000 2.262 54 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 54 L C -0.493 176.054 176.870 -0.538 0.000 1.035 54 L CA 0.140 54.651 54.840 -0.548 0.000 0.820 54 L CB 0.131 41.571 42.059 -1.032 0.000 1.204 54 L HN 0.228 nan 8.230 nan 0.000 0.424 55 Q N 5.765 125.319 119.800 -0.410 0.000 2.390 55 Q HA 0.287 4.627 4.340 -0.000 0.000 0.249 55 Q C 0.586 176.378 176.000 -0.346 0.000 0.996 55 Q CA -0.268 55.339 55.803 -0.327 0.000 0.899 55 Q CB 1.515 30.118 28.738 -0.224 0.000 1.216 55 Q HN 0.785 nan 8.270 nan 0.000 0.465 56 L N 1.658 122.660 121.223 -0.368 0.000 2.478 56 L HA -0.003 4.337 4.340 -0.000 0.000 0.223 56 L C 1.406 178.158 176.870 -0.198 0.000 1.140 56 L CA 0.609 55.247 54.840 -0.336 0.000 0.842 56 L CB -0.822 41.034 42.059 -0.338 0.000 0.953 56 L HN 1.009 nan 8.230 nan 0.000 0.452 57 G N 1.428 110.129 108.800 -0.166 0.000 2.665 57 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.326 57 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.326 57 G C 0.854 175.703 174.900 -0.084 0.000 1.231 57 G CA 0.752 45.785 45.100 -0.111 0.000 0.992 57 G HN 0.360 nan 8.290 nan 0.000 0.549 58 K N 0.173 120.535 120.400 -0.063 0.000 2.487 58 K HA 0.288 4.608 4.320 -0.000 0.000 0.192 58 K C 0.424 177.001 176.600 -0.038 0.000 1.027 58 K CA 0.229 56.490 56.287 -0.043 0.000 1.054 58 K CB -0.095 32.388 32.500 -0.029 0.000 0.824 58 K HN 0.401 nan 8.250 nan 0.000 0.510 59 c N 1.429 119.998 118.600 -0.052 0.000 2.470 59 c HA 0.337 4.907 4.570 -0.000 0.000 0.341 59 c C 0.221 174.283 174.090 -0.046 0.000 1.190 59 c CA -1.231 55.078 56.329 -0.034 0.000 1.904 59 c CB 0.952 43.450 42.510 -0.020 0.000 2.354 59 c HN 0.527 nan 8.230 nan 0.000 0.509 60 N N 0.321 119.015 118.700 -0.011 0.000 2.592 60 N HA 0.447 5.187 4.740 -0.000 0.000 0.292 60 N C 0.712 176.261 175.510 0.066 0.000 1.260 60 N CA -0.801 52.250 53.050 0.002 0.000 0.910 60 N CB 0.225 38.726 38.487 0.022 0.000 1.257 60 N HN 0.363 nan 8.380 nan 0.000 0.569 61 I N -0.445 120.187 120.570 0.103 0.000 2.194 61 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 61 I C 2.207 178.423 176.117 0.164 0.000 1.093 61 I CA 1.873 63.294 61.300 0.202 0.000 1.355 61 I CB -1.853 36.185 38.000 0.063 0.000 1.046 61 I HN 0.776 nan 8.210 nan 0.000 0.413 62 A N 1.054 123.922 122.820 0.080 0.000 1.865 62 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 62 A C 2.531 180.107 177.584 -0.013 0.000 1.191 62 A CA 2.036 54.008 52.037 -0.108 0.000 0.623 62 A CB -1.414 17.293 19.000 -0.489 0.000 0.826 62 A HN 0.436 nan 8.150 nan 0.000 0.444 63 G N -1.803 107.009 108.800 0.020 0.000 2.432 63 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.219 63 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.219 63 G C 1.353 176.340 174.900 0.143 0.000 1.135 63 G CA 1.187 46.328 45.100 0.069 0.000 0.767 63 G HN 0.727 nan 8.290 nan 0.000 0.550 64 W N 1.184 122.450 121.300 -0.058 0.000 2.408 64 W HA 0.125 4.785 4.660 -0.000 0.000 0.311 64 W C 2.147 178.652 176.519 -0.022 0.000 1.190 64 W CA 0.933 58.244 57.345 -0.056 0.000 1.321 64 W CB -0.564 28.823 29.460 -0.120 0.000 1.143 64 W HN 0.103 nan 8.180 nan 0.000 0.501 65 L N 0.426 121.479 121.223 -0.283 0.000 2.156 65 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 65 L C 2.426 179.230 176.870 -0.111 0.000 1.095 65 L CA 0.947 55.502 54.840 -0.475 0.000 0.770 65 L CB -0.808 40.947 42.059 -0.508 0.000 0.914 65 L HN 0.055 nan 8.230 nan 0.000 0.439 66 L N -0.473 120.692 121.223 -0.098 0.000 2.240 66 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 66 L C 1.301 178.133 176.870 -0.065 0.000 1.106 66 L CA 0.753 55.471 54.840 -0.204 0.000 0.793 66 L CB -0.422 41.319 42.059 -0.530 0.000 0.927 66 L HN 0.483 nan 8.230 nan 0.000 0.446 67 G N 0.808 109.637 108.800 0.050 0.000 2.215 67 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.198 67 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.198 67 G C -0.017 174.971 174.900 0.145 0.000 1.047 67 G CA -0.236 44.918 45.100 0.090 0.000 0.747 67 G HN 0.313 nan 8.290 nan 0.000 0.495 68 N N 0.637 119.449 118.700 0.187 0.000 2.359 68 N HA 0.111 4.851 4.740 -0.000 0.000 0.261 68 N C -0.367 175.156 175.510 0.022 0.000 1.267 68 N CA -0.722 52.397 53.050 0.114 0.000 0.864 68 N CB 1.064 39.615 38.487 0.107 0.000 1.063 68 N HN 0.098 nan 8.380 nan 0.000 0.474 69 P HA -0.141 nan 4.420 nan 0.000 0.217 69 P C 0.446 177.765 177.300 0.032 0.000 1.148 69 P CA 1.228 64.280 63.100 -0.081 0.000 0.834 69 P CB 0.245 31.905 31.700 -0.067 0.000 0.783 70 E N -1.687 118.559 120.200 0.077 0.000 2.516 70 E HA -0.045 4.305 4.350 -0.000 0.000 0.199 70 E C 0.496 177.131 176.600 0.059 0.000 1.069 70 E CA 0.602 57.057 56.400 0.091 0.000 0.876 70 E CB -0.565 29.169 29.700 0.057 0.000 0.843 70 E HN 0.342 nan 8.360 nan 0.000 0.530 71 c N 0.362 118.993 118.600 0.051 0.000 3.115 71 c HA 0.202 4.772 4.570 -0.000 0.000 0.277 71 c C 1.488 175.610 174.090 0.053 0.000 1.460 71 c CA -0.934 55.426 56.329 0.051 0.000 1.789 71 c CB -0.176 42.385 42.510 0.085 0.000 2.674 71 c HN 0.201 nan 8.230 nan 0.000 0.582 72 D N 3.035 123.453 120.400 0.030 0.000 2.133 72 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 72 D C -0.559 175.760 176.300 0.032 0.000 0.997 72 D CA 1.734 55.742 54.000 0.013 0.000 0.840 72 D CB -1.154 39.633 40.800 -0.022 0.000 0.947 72 D HN 0.314 nan 8.370 nan 0.000 0.452 73 P HA -0.093 nan 4.420 nan 0.000 0.220 73 P C 1.455 178.765 177.300 0.017 0.000 1.144 73 P CA 0.795 63.905 63.100 0.016 0.000 0.800 73 P CB -0.045 31.654 31.700 -0.002 0.000 0.772 74 L N -2.081 119.160 121.223 0.029 0.000 2.313 74 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 74 L C 2.279 179.257 176.870 0.181 0.000 1.119 74 L CA 0.489 55.355 54.840 0.043 0.000 0.809 74 L CB -0.862 41.202 42.059 0.007 0.000 0.933 74 L HN -0.047 nan 8.230 nan 0.000 0.449 75 L N 0.781 122.103 121.223 0.166 0.000 2.064 75 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 75 L C 0.112 177.101 176.870 0.198 0.000 1.077 75 L CA 1.741 56.682 54.840 0.168 0.000 0.766 75 L CB -1.856 40.230 42.059 0.045 0.000 0.890 75 L HN 0.360 nan 8.230 nan 0.000 0.435 76 P HA 0.016 nan 4.420 nan 0.000 0.235 76 P C 0.470 177.895 177.300 0.207 0.000 1.177 76 P CA 0.430 63.625 63.100 0.158 0.000 0.785 76 P CB 0.137 31.895 31.700 0.097 0.000 0.885 77 V N 2.346 122.389 119.914 0.214 0.000 2.493 77 V HA -0.003 4.117 4.120 -0.000 0.000 0.292 77 V C 1.851 178.159 176.094 0.356 0.000 1.016 77 V CA 0.658 63.086 62.300 0.214 0.000 1.097 77 V CB 0.028 31.913 31.823 0.104 0.000 0.947 77 V HN 0.113 nan 8.190 nan 0.000 0.479 78 R N 2.328 122.999 120.500 0.285 0.000 2.279 78 R HA 0.189 4.528 4.340 -0.000 0.000 0.195 78 R C 0.463 176.791 176.300 0.046 0.000 0.905 78 R CA 0.569 56.833 56.100 0.272 0.000 1.044 78 R CB 0.729 31.163 30.300 0.223 0.000 1.056 78 R HN 0.787 nan 8.270 nan 0.000 0.535 79 S N -0.458 115.268 115.700 0.043 0.000 2.588 79 S HA 0.652 5.121 4.470 -0.000 0.000 0.275 79 S C -1.458 173.143 174.600 0.001 0.000 1.130 79 S CA -1.028 56.998 58.200 -0.289 0.000 0.855 79 S CB 1.674 64.731 63.200 -0.239 0.000 1.116 79 S HN 0.349 nan 8.310 nan 0.000 0.472 80 W N -0.335 120.876 121.300 -0.148 0.000 3.066 80 W HA 0.673 5.333 4.660 -0.000 0.000 0.330 80 W C 0.333 176.781 176.519 -0.119 0.000 1.253 80 W CA -0.305 56.935 57.345 -0.175 0.000 1.187 80 W CB 0.455 29.761 29.460 -0.256 0.000 1.434 80 W HN 0.720 nan 8.180 nan 0.000 0.572 81 S N -0.437 115.315 115.700 0.086 0.000 2.483 81 S HA 0.338 4.808 4.470 -0.000 0.000 0.221 81 S C -0.124 174.676 174.600 0.332 0.000 1.030 81 S CA 0.943 59.222 58.200 0.132 0.000 0.925 81 S CB -0.349 62.958 63.200 0.179 0.000 0.795 81 S HN 0.940 nan 8.310 nan 0.000 0.511 82 Y N -1.204 119.225 120.300 0.217 0.000 2.713 82 Y HA 0.726 5.276 4.550 -0.000 0.000 0.335 82 Y C -1.665 174.255 175.900 0.034 0.000 1.222 82 Y CA -1.853 56.336 58.100 0.149 0.000 1.061 82 Y CB 0.616 39.098 38.460 0.035 0.000 1.314 82 Y HN -0.039 nan 8.280 nan 0.000 0.453 83 I N 2.611 123.205 120.570 0.040 0.000 2.441 83 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 83 I C -1.013 175.028 176.117 -0.126 0.000 0.994 83 I CA -1.350 59.791 61.300 -0.264 0.000 1.144 83 I CB 1.930 39.716 38.000 -0.357 0.000 1.314 83 I HN 0.456 nan 8.210 nan 0.000 0.445 84 V N 5.568 125.346 119.914 -0.227 0.000 2.409 84 V HA 0.367 4.486 4.120 -0.000 0.000 0.291 84 V C -0.215 175.776 176.094 -0.170 0.000 1.020 84 V CA -0.618 61.604 62.300 -0.129 0.000 0.848 84 V CB 1.691 33.456 31.823 -0.097 0.000 0.990 84 V HN 0.709 nan 8.190 nan 0.000 0.430 85 E N 2.007 122.134 120.200 -0.122 0.000 2.207 85 E HA 0.660 5.009 4.350 -0.000 0.000 0.270 85 E C -0.335 176.215 176.600 -0.083 0.000 0.927 85 E CA -0.493 55.839 56.400 -0.114 0.000 0.799 85 E CB 2.335 31.978 29.700 -0.095 0.000 1.172 85 E HN 0.854 nan 8.360 nan 0.000 0.404 86 T N -1.268 113.242 114.554 -0.075 0.000 2.949 86 T HA 0.362 4.711 4.350 -0.000 0.000 0.287 86 T C -2.182 172.493 174.700 -0.043 0.000 1.034 86 T CA -2.003 60.063 62.100 -0.057 0.000 1.018 86 T CB 1.523 70.358 68.868 -0.056 0.000 1.135 86 T HN 0.076 nan 8.240 nan 0.000 0.532 87 P HA 0.062 nan 4.420 nan 0.000 0.222 87 P C 0.530 177.817 177.300 -0.022 0.000 1.147 87 P CA 0.772 63.858 63.100 -0.024 0.000 0.790 87 P CB -0.116 31.574 31.700 -0.018 0.000 0.780 88 N N -1.794 116.890 118.700 -0.027 0.000 2.280 88 N HA -0.012 4.728 4.740 -0.000 0.000 0.192 88 N C -0.205 175.288 175.510 -0.028 0.000 1.109 88 N CA 0.058 53.094 53.050 -0.024 0.000 0.855 88 N CB -0.249 38.224 38.487 -0.024 0.000 0.974 88 N HN 0.020 nan 8.380 nan 0.000 0.482 89 S N 0.902 116.581 115.700 -0.035 0.000 3.024 89 S HA 0.039 4.509 4.470 -0.000 0.000 0.316 89 S C 0.789 175.374 174.600 -0.026 0.000 1.197 89 S CA -0.462 57.715 58.200 -0.038 0.000 1.097 89 S CB -0.271 62.897 63.200 -0.053 0.000 1.471 89 S HN 0.464 nan 8.310 nan 0.000 0.543 90 E N 1.866 122.053 120.200 -0.021 0.000 2.473 90 E HA 0.065 4.415 4.350 -0.000 0.000 0.204 90 E C -0.494 176.097 176.600 -0.015 0.000 0.994 90 E CA -0.368 56.022 56.400 -0.017 0.000 0.945 90 E CB -0.276 29.416 29.700 -0.013 0.000 0.990 90 E HN 0.612 nan 8.360 nan 0.000 0.493 91 N N 1.630 120.323 118.700 -0.011 0.000 2.466 91 N HA 0.182 4.922 4.740 -0.000 0.000 0.263 91 N C -0.053 175.457 175.510 -0.001 0.000 1.178 91 N CA 0.120 53.169 53.050 -0.002 0.000 0.983 91 N CB 1.364 39.856 38.487 0.008 0.000 1.331 91 N HN 0.313 nan 8.380 nan 0.000 0.500 92 G N 1.329 110.117 108.800 -0.019 0.000 3.374 92 G HA2 0.293 4.252 3.960 -0.000 0.000 0.200 92 G HA3 0.293 4.252 3.960 -0.000 0.000 0.200 92 G C 0.155 175.039 174.900 -0.026 0.000 1.801 92 G CA -0.593 44.474 45.100 -0.054 0.000 0.842 92 G HN 0.518 nan 8.290 nan 0.000 0.688 93 I N 0.333 120.854 120.570 -0.082 0.000 2.588 93 I HA 0.238 4.408 4.170 -0.000 0.000 0.283 93 I C 1.146 177.323 176.117 0.099 0.000 1.119 93 I CA -0.777 60.497 61.300 -0.043 0.000 1.419 93 I CB 1.141 39.022 38.000 -0.198 0.000 1.394 93 I HN 0.387 nan 8.210 nan 0.000 0.562 94 c N 3.233 121.951 118.600 0.196 0.000 2.674 94 c HA 0.255 4.824 4.570 -0.000 0.000 0.276 94 c C 0.766 174.941 174.090 0.141 0.000 1.300 94 c CA -0.456 55.918 56.329 0.075 0.000 1.732 94 c CB -1.483 40.991 42.510 -0.061 0.000 2.076 94 c HN 0.802 nan 8.230 nan 0.000 0.548 95 Y N 4.706 125.127 120.300 0.202 0.000 2.341 95 Y HA 0.482 5.032 4.550 -0.000 0.000 0.340 95 Y C -2.078 173.985 175.900 0.272 0.000 0.997 95 Y CA -2.717 55.528 58.100 0.242 0.000 1.149 95 Y CB 0.851 39.501 38.460 0.316 0.000 1.171 95 Y HN 0.108 nan 8.280 nan 0.000 0.494 96 P HA 0.238 nan 4.420 nan 0.000 0.265 96 P C -0.106 177.314 177.300 0.200 0.000 1.187 96 P CA 0.699 63.827 63.100 0.047 0.000 0.766 96 P CB 1.054 32.703 31.700 -0.086 0.000 0.820 97 G N 1.191 110.103 108.800 0.186 0.000 2.327 97 G HA2 0.177 4.137 3.960 -0.000 0.000 0.291 97 G HA3 0.177 4.137 3.960 -0.000 0.000 0.291 97 G C -2.158 172.828 174.900 0.143 0.000 1.290 97 G CA -0.513 44.681 45.100 0.157 0.000 0.857 97 G HN 0.538 nan 8.290 nan 0.000 0.520 98 D N -0.410 120.035 120.400 0.076 0.000 2.278 98 D HA 0.546 5.186 4.640 -0.000 0.000 0.245 98 D C -1.186 175.171 176.300 0.095 0.000 1.052 98 D CA -0.454 53.587 54.000 0.070 0.000 0.834 98 D CB 1.576 42.381 40.800 0.009 0.000 1.194 98 D HN 0.225 nan 8.370 nan 0.000 0.481 99 F N 4.859 124.802 119.950 -0.011 0.000 2.334 99 F HA 0.313 4.839 4.527 -0.000 0.000 0.365 99 F C 0.024 175.816 175.800 -0.012 0.000 1.124 99 F CA -1.052 56.929 58.000 -0.032 0.000 1.166 99 F CB 0.307 39.177 39.000 -0.216 0.000 1.355 99 F HN 0.210 nan 8.300 nan 0.000 0.532 100 I N 6.123 126.735 120.570 0.070 0.000 2.668 100 I HA -0.055 4.115 4.170 -0.000 0.000 0.285 100 I C 0.512 176.867 176.117 0.398 0.000 1.168 100 I CA 0.341 61.706 61.300 0.108 0.000 1.424 100 I CB -0.019 37.886 38.000 -0.158 0.000 1.377 100 I HN 0.591 nan 8.210 nan 0.000 0.560 101 D N 4.088 124.703 120.400 0.358 0.000 2.772 101 D HA -0.306 4.334 4.640 -0.000 0.000 0.233 101 D C 0.939 177.570 176.300 0.551 0.000 1.143 101 D CA 0.622 54.879 54.000 0.428 0.000 0.700 101 D CB -1.095 39.946 40.800 0.402 0.000 1.076 101 D HN 0.672 nan 8.370 nan 0.000 0.430 102 Y N 1.035 121.478 120.300 0.240 0.000 2.097 102 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 102 Y C 2.059 177.875 175.900 -0.140 0.000 1.152 102 Y CA 2.507 60.533 58.100 -0.124 0.000 1.136 102 Y CB -0.096 38.181 38.460 -0.305 0.000 0.975 102 Y HN -0.005 nan 8.280 nan 0.000 0.498 103 E N 0.273 120.368 120.200 -0.175 0.000 2.085 103 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 103 E C 2.114 178.612 176.600 -0.169 0.000 0.994 103 E CA 1.607 57.854 56.400 -0.256 0.000 0.801 103 E CB -0.257 29.395 29.700 -0.081 0.000 0.743 103 E HN 0.471 nan 8.360 nan 0.000 0.453 104 E N 0.013 120.220 120.200 0.013 0.000 2.106 104 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 104 E C 2.073 178.650 176.600 -0.038 0.000 0.984 104 E CA 0.505 56.966 56.400 0.102 0.000 0.806 104 E CB -0.253 29.647 29.700 0.335 0.000 0.750 104 E HN 0.188 nan 8.360 nan 0.000 0.458 105 L N 1.464 122.552 121.223 -0.225 0.000 2.046 105 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 105 L C 2.194 178.760 176.870 -0.508 0.000 1.077 105 L CA 1.665 56.054 54.840 -0.751 0.000 0.747 105 L CB -0.293 41.136 42.059 -1.050 0.000 0.896 105 L HN -0.065 nan 8.230 nan 0.000 0.432 106 R N -0.591 119.612 120.500 -0.495 0.000 2.096 106 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 106 R C 2.207 178.372 176.300 -0.225 0.000 1.127 106 R CA 1.505 57.366 56.100 -0.399 0.000 0.968 106 R CB -0.310 29.687 30.300 -0.504 0.000 0.861 106 R HN 0.401 nan 8.270 nan 0.000 0.440 107 E N 0.436 120.529 120.200 -0.179 0.000 2.106 107 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 107 E C 1.978 178.539 176.600 -0.065 0.000 0.984 107 E CA 1.107 57.454 56.400 -0.089 0.000 0.806 107 E CB 0.145 29.820 29.700 -0.043 0.000 0.750 107 E HN 0.153 nan 8.360 nan 0.000 0.458 108 Q N -0.190 119.550 119.800 -0.100 0.000 2.050 108 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 108 Q C 2.015 177.986 176.000 -0.049 0.000 0.980 108 Q CA 0.818 56.578 55.803 -0.071 0.000 0.840 108 Q CB -0.287 28.366 28.738 -0.142 0.000 0.898 108 Q HN 0.336 nan 8.270 nan 0.000 0.424 109 L N 0.755 121.931 121.223 -0.078 0.000 2.362 109 L HA -0.067 4.272 4.340 -0.000 0.000 0.219 109 L C 2.042 178.978 176.870 0.110 0.000 1.134 109 L CA 1.091 55.955 54.840 0.040 0.000 0.807 109 L CB -0.939 41.140 42.059 0.033 0.000 0.927 109 L HN 0.131 nan 8.230 nan 0.000 0.447 110 S N -0.068 115.654 115.700 0.037 0.000 2.447 110 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 110 S C 1.690 176.324 174.600 0.055 0.000 1.006 110 S CA 1.205 59.437 58.200 0.053 0.000 0.957 110 S CB -0.010 63.194 63.200 0.007 0.000 0.773 110 S HN 0.630 nan 8.310 nan 0.000 0.507 111 S N 0.043 115.755 115.700 0.020 0.000 2.602 111 S HA 0.313 4.783 4.470 -0.000 0.000 0.240 111 S C 0.047 174.608 174.600 -0.065 0.000 0.992 111 S CA -0.534 57.638 58.200 -0.046 0.000 0.971 111 S CB 0.132 63.277 63.200 -0.092 0.000 0.855 111 S HN 0.063 nan 8.310 nan 0.000 0.481 112 V N 3.485 123.415 119.914 0.026 0.000 2.383 112 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 112 V C 1.265 177.243 176.094 -0.194 0.000 1.036 112 V CA 0.057 62.355 62.300 -0.004 0.000 0.889 112 V CB 1.148 33.075 31.823 0.174 0.000 0.985 112 V HN 0.618 nan 8.190 nan 0.000 0.459 113 S N 2.529 118.013 115.700 -0.360 0.000 2.486 113 S HA 0.184 4.654 4.470 -0.000 0.000 0.220 113 S C 0.614 174.617 174.600 -0.995 0.000 1.011 113 S CA 0.329 58.172 58.200 -0.595 0.000 0.921 113 S CB 0.142 63.145 63.200 -0.329 0.000 0.785 113 S HN 1.078 nan 8.310 nan 0.000 0.517 114 S N 0.187 115.426 115.700 -0.768 0.000 2.633 114 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 114 S C -1.356 173.136 174.600 -0.179 0.000 1.112 114 S CA -1.029 56.729 58.200 -0.738 0.000 0.828 114 S CB 0.803 63.759 63.200 -0.407 0.000 1.086 114 S HN 0.917 nan 8.310 nan 0.000 0.461 115 F N -1.146 118.827 119.950 0.038 0.000 2.741 115 F HA 0.872 5.399 4.527 -0.000 0.000 0.313 115 F C -1.406 174.545 175.800 0.253 0.000 1.153 115 F CA -1.223 56.891 58.000 0.190 0.000 0.931 115 F CB 0.660 39.840 39.000 0.300 0.000 1.335 115 F HN 0.919 nan 8.300 nan 0.000 0.460 116 E N 1.065 121.608 120.200 0.572 0.000 2.185 116 E HA 0.443 4.792 4.350 -0.000 0.000 0.261 116 E C -1.079 175.699 176.600 0.296 0.000 0.879 116 E CA -0.963 55.683 56.400 0.410 0.000 0.756 116 E CB 2.331 32.182 29.700 0.252 0.000 1.152 116 E HN 0.789 nan 8.360 nan 0.000 0.416 117 R N 4.542 125.153 120.500 0.185 0.000 2.248 117 R HA 0.319 4.658 4.340 -0.000 0.000 0.328 117 R C -1.158 175.196 176.300 0.090 0.000 1.067 117 R CA -0.294 55.705 56.100 -0.169 0.000 0.924 117 R CB 0.221 30.428 30.300 -0.155 0.000 1.013 117 R HN 0.628 nan 8.270 nan 0.000 0.454 118 F N 0.074 119.940 119.950 -0.139 0.000 2.613 118 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 118 F C -0.851 174.807 175.800 -0.237 0.000 1.075 118 F CA -1.337 56.626 58.000 -0.061 0.000 0.945 118 F CB 1.286 40.223 39.000 -0.104 0.000 1.310 118 F HN 0.335 nan 8.300 nan 0.000 0.467 119 E N 2.446 122.438 120.200 -0.347 0.000 2.166 119 E HA 0.151 4.500 4.350 -0.000 0.000 0.279 119 E C 0.627 176.913 176.600 -0.524 0.000 1.095 119 E CA -0.032 55.903 56.400 -0.776 0.000 0.888 119 E CB 1.276 30.617 29.700 -0.598 0.000 1.041 119 E HN 0.806 nan 8.360 nan 0.000 0.414 120 I N 3.652 123.728 120.570 -0.823 0.000 2.703 120 I HA 0.012 4.181 4.170 -0.000 0.000 0.259 120 I C -0.223 175.367 176.117 -0.878 0.000 1.151 120 I CA 0.712 61.439 61.300 -0.955 0.000 1.470 120 I CB 0.482 37.708 38.000 -1.291 0.000 1.112 120 I HN 0.359 nan 8.210 nan 0.000 0.437 121 F N 1.880 121.643 119.950 -0.312 0.000 2.959 121 F HA 0.407 4.933 4.527 -0.000 0.000 0.379 121 F C -2.452 173.229 175.800 -0.199 0.000 1.215 121 F CA -2.138 55.725 58.000 -0.227 0.000 1.190 121 F CB 0.849 39.783 39.000 -0.110 0.000 1.574 121 F HN -0.168 nan 8.300 nan 0.000 0.575 122 P HA -0.058 nan 4.420 nan 0.000 0.261 122 P C 0.841 178.145 177.300 0.007 0.000 1.183 122 P CA 0.271 63.327 63.100 -0.074 0.000 0.761 122 P CB 0.929 32.587 31.700 -0.070 0.000 0.785 123 K N 3.628 124.067 120.400 0.065 0.000 2.052 123 K HA -0.211 4.109 4.320 -0.000 0.000 0.215 123 K C 0.063 176.738 176.600 0.125 0.000 1.053 123 K CA 1.589 57.971 56.287 0.159 0.000 0.934 123 K CB 0.022 32.603 32.500 0.134 0.000 0.717 123 K HN 0.534 nan 8.250 nan 0.000 0.450 124 E N -0.076 120.157 120.200 0.054 0.000 2.081 124 E HA 0.077 4.427 4.350 -0.000 0.000 0.281 124 E C -0.094 176.494 176.600 -0.019 0.000 0.986 124 E CA 0.222 56.639 56.400 0.028 0.000 0.796 124 E CB 1.294 31.009 29.700 0.026 0.000 1.085 124 E HN 0.530 nan 8.360 nan 0.000 0.398 125 S N 0.880 116.550 115.700 -0.051 0.000 1.277 125 S HA -0.189 4.281 4.470 -0.000 0.000 0.252 125 S C 1.377 175.853 174.600 -0.206 0.000 0.699 125 S CA 0.518 58.661 58.200 -0.094 0.000 1.014 125 S CB -1.186 61.969 63.200 -0.075 0.000 1.045 125 S HN 0.298 nan 8.310 nan 0.000 0.488 126 S N 0.723 116.208 115.700 -0.357 0.000 2.395 126 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 126 S C 0.130 174.061 174.600 -1.115 0.000 1.027 126 S CA 1.057 58.746 58.200 -0.851 0.000 0.965 126 S CB -0.352 62.151 63.200 -1.162 0.000 0.812 126 S HN 0.767 nan 8.310 nan 0.000 0.482 127 W N 1.248 122.516 121.300 -0.055 0.000 2.165 127 W HA 0.439 5.098 4.660 -0.001 0.000 0.288 127 W C -2.518 174.000 176.519 -0.002 0.000 0.900 127 W CA -1.856 55.474 57.345 -0.026 0.000 1.914 127 W CB -0.079 29.349 29.460 -0.054 0.000 2.091 127 W HN 0.073 nan 8.180 nan 0.000 0.399 128 P HA -0.180 nan 4.420 nan 0.000 0.218 128 P C 0.792 178.086 177.300 -0.009 0.000 1.148 128 P CA 1.629 64.740 63.100 0.019 0.000 0.822 128 P CB 0.332 32.019 31.700 -0.021 0.000 0.784 129 N N -1.346 117.330 118.700 -0.040 0.000 2.273 129 N HA 0.062 4.802 4.740 -0.000 0.000 0.231 129 N C -0.104 175.055 175.510 -0.585 0.000 1.134 129 N CA 0.205 53.094 53.050 -0.268 0.000 0.856 129 N CB 0.156 38.451 38.487 -0.319 0.000 1.068 129 N HN 0.357 nan 8.380 nan 0.000 0.510 130 H N -0.254 118.771 119.070 -0.075 0.000 2.961 130 H HA 0.291 4.847 4.556 -0.000 0.000 0.371 130 H C -0.420 174.843 175.328 -0.107 0.000 1.190 130 H CA -0.637 55.308 56.048 -0.171 0.000 1.138 130 H CB 1.587 31.175 29.762 -0.290 0.000 1.816 130 H HN -0.077 nan 8.280 nan 0.000 0.551 131 N N 0.726 119.415 118.700 -0.018 0.000 2.530 131 N HA 0.086 4.826 4.740 -0.000 0.000 0.277 131 N C 0.780 176.253 175.510 -0.062 0.000 1.168 131 N CA 0.196 53.218 53.050 -0.048 0.000 0.979 131 N CB 1.327 39.757 38.487 -0.095 0.000 1.141 131 N HN 0.713 nan 8.380 nan 0.000 0.459 132 T N -2.772 111.752 114.554 -0.050 0.000 3.209 132 T HA 0.090 4.440 4.350 -0.000 0.000 0.295 132 T C 0.468 175.131 174.700 -0.061 0.000 0.977 132 T CA -0.474 61.594 62.100 -0.054 0.000 0.922 132 T CB -0.585 68.299 68.868 0.027 0.000 1.152 132 T HN 0.475 nan 8.240 nan 0.000 0.527 133 N N 1.042 119.682 118.700 -0.100 0.000 2.336 133 N HA 0.239 4.978 4.740 -0.000 0.000 0.189 133 N C 1.068 176.463 175.510 -0.191 0.000 1.113 133 N CA -0.244 52.744 53.050 -0.104 0.000 0.858 133 N CB -0.198 38.236 38.487 -0.087 0.000 0.970 133 N HN 0.428 nan 8.380 nan 0.000 0.471 134 G N 0.550 109.156 108.800 -0.323 0.000 2.305 134 G HA2 0.365 4.325 3.960 -0.000 0.000 0.243 134 G HA3 0.365 4.325 3.960 -0.000 0.000 0.243 134 G C 0.075 174.731 174.900 -0.405 0.000 1.288 134 G CA 0.173 44.927 45.100 -0.576 0.000 0.901 134 G HN 0.310 nan 8.290 nan 0.000 0.516 135 V N -0.373 119.351 119.914 -0.317 0.000 3.156 135 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 135 V C -0.192 175.947 176.094 0.074 0.000 1.234 135 V CA -0.483 61.804 62.300 -0.022 0.000 1.065 135 V CB 1.705 33.546 31.823 0.029 0.000 1.088 135 V HN 1.001 nan 8.190 nan 0.000 0.451 136 T N -1.014 113.693 114.554 0.255 0.000 2.889 136 T HA 0.687 5.036 4.350 -0.000 0.000 0.315 136 T C 0.565 175.395 174.700 0.216 0.000 1.291 136 T CA 0.297 62.578 62.100 0.303 0.000 1.028 136 T CB 1.739 70.968 68.868 0.601 0.000 1.235 136 T HN 1.717 nan 8.240 nan 0.000 0.491 137 A N 1.916 124.837 122.820 0.167 0.000 2.167 137 A HA 0.442 4.761 4.320 -0.000 0.000 0.214 137 A C 2.279 179.925 177.584 0.103 0.000 1.151 137 A CA 1.467 53.569 52.037 0.109 0.000 0.735 137 A CB -0.782 18.263 19.000 0.075 0.000 0.802 137 A HN 1.142 nan 8.150 nan 0.000 0.467 138 A N -1.657 121.250 122.820 0.145 0.000 2.066 138 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 138 A C 1.196 178.822 177.584 0.070 0.000 1.157 138 A CA 1.266 53.358 52.037 0.092 0.000 0.670 138 A CB -0.550 18.496 19.000 0.076 0.000 0.804 138 A HN 0.541 nan 8.150 nan 0.000 0.453 139 c N 1.406 120.058 118.600 0.087 0.000 2.808 139 c HA 0.449 5.019 4.570 -0.000 0.000 0.261 139 c C 0.947 175.066 174.090 0.049 0.000 1.574 139 c CA -0.702 55.619 56.329 -0.014 0.000 1.611 139 c CB -1.684 40.715 42.510 -0.185 0.000 2.726 139 c HN 0.572 nan 8.230 nan 0.000 0.528 140 S N 0.049 115.790 115.700 0.069 0.000 2.601 140 S HA 0.465 4.934 4.470 -0.000 0.000 0.271 140 S C -0.648 174.030 174.600 0.130 0.000 1.305 140 S CA 0.025 58.279 58.200 0.091 0.000 1.022 140 S CB 1.015 64.252 63.200 0.062 0.000 0.940 140 S HN 0.730 nan 8.310 nan 0.000 0.525 141 H N 0.658 119.738 119.070 0.017 0.000 2.877 141 H HA 0.222 4.778 4.556 -0.000 0.000 0.347 141 H C -0.709 174.627 175.328 0.014 0.000 1.042 141 H CA -0.099 55.956 56.048 0.013 0.000 1.276 141 H CB 0.922 30.693 29.762 0.015 0.000 1.681 141 H HN 1.046 nan 8.280 nan 0.000 0.521 142 E N 3.020 122.979 120.200 -0.400 0.000 2.513 142 E HA -0.225 4.125 4.350 -0.000 0.000 0.257 142 E C 0.829 177.374 176.600 -0.092 0.000 1.098 142 E CA 0.743 56.992 56.400 -0.250 0.000 0.752 142 E CB -1.457 28.133 29.700 -0.184 0.000 1.324 142 E HN 1.132 nan 8.360 nan 0.000 0.403 143 G N -0.084 108.677 108.800 -0.065 0.000 2.189 143 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 143 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 143 G C 0.172 175.073 174.900 0.003 0.000 0.975 143 G CA 1.134 46.220 45.100 -0.024 0.000 0.644 143 G HN 0.288 nan 8.290 nan 0.000 0.537 144 K N 0.517 120.929 120.400 0.020 0.000 2.259 144 K HA 0.591 4.910 4.320 -0.000 0.000 0.249 144 K C 0.057 176.696 176.600 0.065 0.000 0.942 144 K CA -0.585 55.726 56.287 0.039 0.000 0.816 144 K CB 1.698 34.223 32.500 0.043 0.000 1.155 144 K HN 0.084 nan 8.250 nan 0.000 0.428 145 S N 1.167 116.902 115.700 0.060 0.000 2.546 145 S HA 0.060 4.529 4.470 -0.000 0.000 0.290 145 S C -0.007 174.654 174.600 0.101 0.000 1.290 145 S CA -0.036 58.212 58.200 0.081 0.000 1.069 145 S CB 0.609 63.846 63.200 0.062 0.000 0.846 145 S HN 0.581 nan 8.310 nan 0.000 0.495 146 S N 1.182 116.964 115.700 0.137 0.000 3.144 146 S HA 0.894 5.364 4.470 -0.000 0.000 0.325 146 S C -1.742 173.017 174.600 0.264 0.000 1.161 146 S CA -0.569 57.726 58.200 0.159 0.000 0.920 146 S CB 0.774 64.053 63.200 0.133 0.000 1.340 146 S HN 0.535 nan 8.310 nan 0.000 0.681 147 F N -0.087 119.857 119.950 -0.009 0.000 2.773 147 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 147 F C -1.713 174.045 175.800 -0.070 0.000 1.160 147 F CA -1.127 56.842 58.000 -0.051 0.000 0.920 147 F CB 0.443 39.502 39.000 0.099 0.000 1.323 147 F HN 0.644 nan 8.300 nan 0.000 0.457 148 Y N 3.257 123.166 120.300 -0.651 0.000 2.805 148 Y HA 0.115 4.665 4.550 -0.000 0.000 0.337 148 Y C 1.574 177.394 175.900 -0.133 0.000 1.252 148 Y CA 0.148 57.990 58.100 -0.428 0.000 1.515 148 Y CB 0.299 38.382 38.460 -0.629 0.000 1.305 148 Y HN 0.307 nan 8.280 nan 0.000 0.600 149 R N 1.227 121.769 120.500 0.071 0.000 2.193 149 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 149 R C 0.311 176.647 176.300 0.061 0.000 1.055 149 R CA 0.598 56.720 56.100 0.036 0.000 0.995 149 R CB -0.209 30.055 30.300 -0.060 0.000 0.893 149 R HN 0.649 nan 8.270 nan 0.000 0.459 150 N N 0.123 118.863 118.700 0.067 0.000 2.205 150 N HA 0.170 4.910 4.740 -0.000 0.000 0.201 150 N C 0.075 175.660 175.510 0.125 0.000 1.128 150 N CA 0.176 53.283 53.050 0.095 0.000 0.867 150 N CB 1.087 39.567 38.487 -0.013 0.000 0.996 150 N HN 0.097 nan 8.380 nan 0.000 0.503 151 L N 0.464 121.783 121.223 0.159 0.000 2.333 151 L HA 0.561 4.901 4.340 -0.000 0.000 0.263 151 L C -0.700 176.413 176.870 0.406 0.000 1.014 151 L CA -0.732 54.234 54.840 0.210 0.000 0.820 151 L CB 2.590 44.729 42.059 0.134 0.000 1.352 151 L HN -0.252 nan 8.230 nan 0.000 0.421 152 L N 0.920 122.332 121.223 0.315 0.000 2.362 152 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 152 L C -1.309 175.625 176.870 0.106 0.000 0.998 152 L CA -0.386 54.591 54.840 0.228 0.000 0.820 152 L CB 2.446 44.531 42.059 0.043 0.000 1.270 152 L HN 0.574 nan 8.230 nan 0.000 0.415 153 W N 6.070 127.181 121.300 -0.314 0.000 2.357 153 W HA 0.391 5.051 4.660 -0.000 0.000 0.317 153 W C -1.047 175.279 176.519 -0.322 0.000 1.101 153 W CA -0.956 56.114 57.345 -0.459 0.000 1.380 153 W CB 0.475 29.387 29.460 -0.913 0.000 1.266 153 W HN 0.295 nan 8.180 nan 0.000 0.419 154 L N 6.852 128.160 121.223 0.142 0.000 2.334 154 L HA 0.513 4.853 4.340 -0.000 0.000 0.277 154 L C 0.932 177.948 176.870 0.244 0.000 1.075 154 L CA -0.176 54.648 54.840 -0.026 0.000 0.804 154 L CB 1.212 43.066 42.059 -0.342 0.000 1.174 154 L HN 0.394 nan 8.230 nan 0.000 0.438 155 T N -2.290 112.310 114.554 0.077 0.000 2.778 155 T HA 0.273 4.623 4.350 -0.000 0.000 0.293 155 T C -0.550 174.214 174.700 0.108 0.000 1.144 155 T CA -0.945 61.232 62.100 0.128 0.000 1.010 155 T CB 1.799 70.535 68.868 -0.219 0.000 1.325 155 T HN 0.535 nan 8.240 nan 0.000 0.515 156 E N 0.936 121.229 120.200 0.155 0.000 2.442 156 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 156 E C -0.824 175.756 176.600 -0.032 0.000 1.004 156 E CA 0.142 56.606 56.400 0.106 0.000 0.928 156 E CB 0.576 30.326 29.700 0.084 0.000 0.937 156 E HN 0.711 nan 8.360 nan 0.000 0.446 157 K N 3.635 123.993 120.400 -0.071 0.000 2.502 157 K HA 0.135 4.455 4.320 -0.000 0.000 0.254 157 K C -0.912 175.642 176.600 -0.077 0.000 0.947 157 K CA -0.296 55.935 56.287 -0.094 0.000 0.834 157 K CB 0.466 32.883 32.500 -0.140 0.000 1.112 157 K HN 0.602 nan 8.250 nan 0.000 0.427 158 E N 2.618 122.783 120.200 -0.060 0.000 2.340 158 E HA -0.228 4.122 4.350 -0.000 0.000 0.240 158 E C 0.350 176.930 176.600 -0.034 0.000 1.154 158 E CA 0.592 56.964 56.400 -0.047 0.000 0.717 158 E CB -1.479 28.192 29.700 -0.049 0.000 1.250 158 E HN 1.171 nan 8.360 nan 0.000 0.386 159 G N -0.232 108.553 108.800 -0.026 0.000 2.166 159 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 159 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 159 G C 0.050 174.957 174.900 0.012 0.000 0.986 159 G CA 0.731 45.825 45.100 -0.009 0.000 0.683 159 G HN 0.763 nan 8.290 nan 0.000 0.527 160 S N -1.230 114.476 115.700 0.010 0.000 2.548 160 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 160 S C -1.063 173.575 174.600 0.064 0.000 1.129 160 S CA -0.608 57.614 58.200 0.036 0.000 0.931 160 S CB 1.464 64.661 63.200 -0.006 0.000 1.068 160 S HN 0.921 nan 8.310 nan 0.000 0.480 161 Y N 5.288 125.605 120.300 0.027 0.000 2.805 161 Y HA 0.455 5.005 4.550 -0.000 0.000 0.339 161 Y C -2.566 173.407 175.900 0.122 0.000 1.012 161 Y CA -2.140 56.028 58.100 0.114 0.000 1.262 161 Y CB 0.963 39.533 38.460 0.183 0.000 1.100 161 Y HN 0.501 nan 8.280 nan 0.000 0.559 162 P HA -0.016 nan 4.420 nan 0.000 0.270 162 P C -1.011 176.486 177.300 0.327 0.000 1.223 162 P CA -0.249 62.938 63.100 0.146 0.000 0.785 162 P CB 0.672 32.348 31.700 -0.041 0.000 0.923 163 K N 2.471 123.002 120.400 0.219 0.000 2.416 163 K HA 0.180 4.500 4.320 -0.000 0.000 0.283 163 K C -0.393 176.324 176.600 0.195 0.000 1.037 163 K CA -0.331 56.069 56.287 0.188 0.000 0.995 163 K CB -0.371 32.206 32.500 0.128 0.000 0.938 163 K HN 0.302 nan 8.250 nan 0.000 0.475 164 L N 1.774 123.111 121.223 0.189 0.000 2.334 164 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 164 L C -0.874 176.075 176.870 0.131 0.000 1.020 164 L CA -0.393 54.556 54.840 0.181 0.000 0.812 164 L CB 1.509 43.652 42.059 0.141 0.000 1.264 164 L HN 0.601 nan 8.230 nan 0.000 0.439 165 K N 1.964 122.435 120.400 0.119 0.000 2.687 165 K HA 0.460 4.780 4.320 -0.000 0.000 0.249 165 K C -1.678 174.951 176.600 0.047 0.000 0.994 165 K CA -0.405 55.940 56.287 0.097 0.000 0.913 165 K CB 0.881 33.431 32.500 0.083 0.000 1.202 165 K HN 0.836 nan 8.250 nan 0.000 0.460 166 N N 1.268 119.990 118.700 0.037 0.000 2.272 166 N HA 0.478 5.218 4.740 -0.000 0.000 0.305 166 N C -1.465 174.139 175.510 0.156 0.000 1.103 166 N CA -0.388 52.606 53.050 -0.093 0.000 0.791 166 N CB 2.365 40.469 38.487 -0.639 0.000 1.356 166 N HN 0.526 nan 8.380 nan 0.000 0.486 167 S N 0.767 116.626 115.700 0.264 0.000 2.634 167 S HA 0.551 5.021 4.470 -0.000 0.000 0.296 167 S C -1.644 173.249 174.600 0.490 0.000 1.104 167 S CA -0.501 57.922 58.200 0.373 0.000 0.920 167 S CB 1.907 65.217 63.200 0.183 0.000 1.111 167 S HN 0.528 nan 8.310 nan 0.000 0.493 168 Y N 0.931 121.368 120.300 0.228 0.000 2.362 168 Y HA 0.537 5.087 4.550 -0.000 0.000 0.326 168 Y C -1.665 174.266 175.900 0.052 0.000 1.083 168 Y CA -0.712 57.421 58.100 0.054 0.000 1.073 168 Y CB 0.693 39.047 38.460 -0.177 0.000 1.211 168 Y HN 0.410 nan 8.280 nan 0.000 0.433 169 V N 5.866 125.333 119.914 -0.744 0.000 2.383 169 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 169 V C -0.040 175.486 176.094 -0.947 0.000 1.036 169 V CA -0.826 61.123 62.300 -0.585 0.000 0.889 169 V CB 1.125 32.767 31.823 -0.301 0.000 0.985 169 V HN 0.769 nan 8.190 nan 0.000 0.459 170 N N 5.168 123.552 118.700 -0.526 0.000 2.402 170 N HA 0.119 4.859 4.740 -0.000 0.000 0.259 170 N C 0.479 175.901 175.510 -0.147 0.000 1.167 170 N CA 0.042 52.948 53.050 -0.239 0.000 0.949 170 N CB 0.574 39.108 38.487 0.078 0.000 1.212 170 N HN 0.441 nan 8.380 nan 0.000 0.493 171 K N 2.723 123.032 120.400 -0.151 0.000 2.414 171 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 171 K C 0.596 177.150 176.600 -0.076 0.000 1.026 171 K CA -0.143 56.083 56.287 -0.102 0.000 1.108 171 K CB 0.549 32.980 32.500 -0.115 0.000 0.855 171 K HN 0.435 nan 8.250 nan 0.000 0.517 172 K N -0.027 120.335 120.400 -0.063 0.000 2.439 172 K HA 0.003 4.323 4.320 -0.000 0.000 0.197 172 K C 0.987 177.569 176.600 -0.030 0.000 1.041 172 K CA 0.755 56.993 56.287 -0.081 0.000 0.970 172 K CB -0.020 32.417 32.500 -0.106 0.000 0.773 172 K HN 0.397 nan 8.250 nan 0.000 0.479 173 G N 1.785 110.581 108.800 -0.008 0.000 2.153 173 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 173 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 173 G C -0.131 174.786 174.900 0.028 0.000 0.994 173 G CA 0.848 45.952 45.100 0.007 0.000 0.698 173 G HN 0.361 nan 8.290 nan 0.000 0.521 174 K N -0.597 119.831 120.400 0.046 0.000 2.555 174 K HA 0.409 4.729 4.320 -0.000 0.000 0.279 174 K C -0.343 176.321 176.600 0.107 0.000 0.986 174 K CA -1.016 55.314 56.287 0.072 0.000 0.880 174 K CB 1.715 34.262 32.500 0.078 0.000 1.474 174 K HN 0.207 nan 8.250 nan 0.000 0.433 175 E N 0.904 121.176 120.200 0.120 0.000 2.413 175 E HA 0.116 4.465 4.350 -0.000 0.000 0.263 175 E C -0.813 175.906 176.600 0.198 0.000 1.015 175 E CA -0.060 56.431 56.400 0.153 0.000 0.916 175 E CB 0.795 30.584 29.700 0.148 0.000 0.947 175 E HN 0.066 nan 8.360 nan 0.000 0.440 176 V N 4.092 124.147 119.914 0.234 0.000 2.409 176 V HA 0.144 4.263 4.120 -0.000 0.000 0.291 176 V C -0.609 175.643 176.094 0.262 0.000 1.020 176 V CA -0.834 61.636 62.300 0.283 0.000 0.848 176 V CB 1.412 33.454 31.823 0.364 0.000 0.990 176 V HN 0.456 nan 8.190 nan 0.000 0.430 177 L N 7.656 129.034 121.223 0.259 0.000 2.313 177 L HA 0.573 4.912 4.340 -0.000 0.000 0.282 177 L C -0.387 176.638 176.870 0.259 0.000 1.092 177 L CA 0.578 55.581 54.840 0.270 0.000 0.831 177 L CB 1.098 43.276 42.059 0.198 0.000 1.159 177 L HN 0.431 nan 8.230 nan 0.000 0.442 178 V N 6.658 126.764 119.914 0.320 0.000 2.495 178 V HA 0.533 4.652 4.120 -0.000 0.000 0.298 178 V C -0.069 176.318 176.094 0.489 0.000 1.031 178 V CA -0.544 61.955 62.300 0.333 0.000 0.871 178 V CB 1.623 33.676 31.823 0.383 0.000 0.988 178 V HN 0.668 nan 8.190 nan 0.000 0.432 179 L N 4.412 125.874 121.223 0.399 0.000 2.341 179 L HA 0.867 5.207 4.340 -0.000 0.000 0.267 179 L C -0.712 176.416 176.870 0.429 0.000 1.009 179 L CA -0.208 54.816 54.840 0.307 0.000 0.819 179 L CB 2.019 44.151 42.059 0.123 0.000 1.323 179 L HN 0.894 nan 8.230 nan 0.000 0.425 180 W N 0.624 121.985 121.300 0.102 0.000 2.937 180 W HA 0.852 5.512 4.660 -0.000 0.000 0.360 180 W C -0.946 175.562 176.519 -0.017 0.000 1.215 180 W CA -0.994 56.382 57.345 0.052 0.000 1.183 180 W CB 0.889 30.462 29.460 0.189 0.000 1.458 180 W HN 0.628 nan 8.180 nan 0.000 0.574 181 G N 0.841 109.685 108.800 0.073 0.000 2.658 181 G HA2 0.769 4.729 3.960 -0.000 0.000 0.292 181 G HA3 0.769 4.729 3.960 -0.000 0.000 0.292 181 G C -2.145 172.677 174.900 -0.130 0.000 1.320 181 G CA -1.101 43.876 45.100 -0.206 0.000 0.933 181 G HN 0.512 nan 8.290 nan 0.000 0.476 182 I N 1.138 121.568 120.570 -0.233 0.000 2.468 182 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 182 I C -0.493 175.448 176.117 -0.294 0.000 1.039 182 I CA -0.690 60.453 61.300 -0.261 0.000 1.074 182 I CB 1.426 39.287 38.000 -0.233 0.000 1.228 182 I HN 0.609 nan 8.210 nan 0.000 0.436 183 H N 6.621 125.432 119.070 -0.431 0.000 2.525 183 H HA 0.344 4.900 4.556 -0.000 0.000 0.339 183 H C -0.992 174.134 175.328 -0.335 0.000 1.109 183 H CA -0.165 55.690 56.048 -0.322 0.000 1.352 183 H CB 0.962 30.572 29.762 -0.253 0.000 1.461 183 H HN 0.503 nan 8.280 nan 0.000 0.533 184 H N 5.766 124.438 119.070 -0.662 0.000 2.866 184 H HA 0.215 4.771 4.556 -0.000 0.000 0.287 184 H C -2.454 172.608 175.328 -0.442 0.000 1.106 184 H CA -1.692 54.112 56.048 -0.407 0.000 1.396 184 H CB 1.474 31.142 29.762 -0.156 0.000 1.469 184 H HN 0.514 nan 8.280 nan 0.000 0.500 185 P HA -0.016 nan 4.420 nan 0.000 0.270 185 P C -1.695 175.654 177.300 0.082 0.000 1.223 185 P CA -1.040 62.082 63.100 0.037 0.000 0.785 185 P CB 0.932 32.736 31.700 0.174 0.000 0.923 186 P HA -0.018 nan 4.420 nan 0.000 0.240 186 P C -0.454 176.891 177.300 0.075 0.000 1.190 186 P CA 1.074 64.229 63.100 0.091 0.000 0.781 186 P CB 0.356 32.116 31.700 0.100 0.000 0.931 187 N N -2.255 116.494 118.700 0.081 0.000 2.591 187 N HA 0.045 4.785 4.740 -0.000 0.000 0.263 187 N C 0.252 175.803 175.510 0.068 0.000 1.308 187 N CA -0.438 52.651 53.050 0.065 0.000 0.837 187 N CB 0.996 39.517 38.487 0.056 0.000 1.548 187 N HN -0.375 nan 8.380 nan 0.000 0.493 188 S N 0.285 116.018 115.700 0.055 0.000 2.383 188 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 188 S C 1.589 176.219 174.600 0.050 0.000 1.030 188 S CA 1.570 59.801 58.200 0.053 0.000 1.002 188 S CB -0.364 62.860 63.200 0.041 0.000 0.829 188 S HN 0.633 nan 8.310 nan 0.000 0.467 189 K N 0.784 121.209 120.400 0.042 0.000 2.009 189 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 189 K C 2.260 178.878 176.600 0.030 0.000 1.049 189 K CA 1.880 58.186 56.287 0.031 0.000 0.929 189 K CB -0.384 32.132 32.500 0.026 0.000 0.714 189 K HN 0.558 nan 8.250 nan 0.000 0.440 190 E N 0.167 120.395 120.200 0.048 0.000 2.110 190 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 190 E C 2.082 178.716 176.600 0.055 0.000 0.988 190 E CA 1.279 57.710 56.400 0.050 0.000 0.804 190 E CB 0.004 29.766 29.700 0.103 0.000 0.745 190 E HN 0.290 nan 8.360 nan 0.000 0.458 191 Q N 0.248 120.112 119.800 0.107 0.000 2.181 191 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 191 Q C 1.968 178.034 176.000 0.110 0.000 0.980 191 Q CA 1.669 57.579 55.803 0.177 0.000 0.862 191 Q CB 0.058 28.888 28.738 0.152 0.000 0.905 191 Q HN 0.287 nan 8.270 nan 0.000 0.429 192 Q N 0.146 119.975 119.800 0.048 0.000 2.033 192 Q HA -0.076 4.263 4.340 -0.000 0.000 0.196 192 Q C 1.725 177.712 176.000 -0.022 0.000 0.970 192 Q CA 1.692 57.509 55.803 0.024 0.000 0.828 192 Q CB -0.606 28.145 28.738 0.021 0.000 0.895 192 Q HN 0.874 nan 8.270 nan 0.000 0.440 193 N N -0.014 118.655 118.700 -0.052 0.000 2.453 193 N HA -0.069 4.670 4.740 -0.000 0.000 0.183 193 N C 1.745 177.151 175.510 -0.175 0.000 1.041 193 N CA 0.415 53.412 53.050 -0.088 0.000 0.900 193 N CB -0.018 38.422 38.487 -0.078 0.000 0.961 193 N HN 0.143 nan 8.380 nan 0.000 0.443 194 L N -1.187 119.858 121.223 -0.297 0.000 2.316 194 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 194 L C 0.838 177.307 176.870 -0.668 0.000 1.070 194 L CA 0.621 55.082 54.840 -0.630 0.000 0.820 194 L CB 0.076 41.518 42.059 -1.029 0.000 0.992 194 L HN 0.167 nan 8.230 nan 0.000 0.466 195 Y N -2.338 117.983 120.300 0.034 0.000 2.563 195 Y HA 0.164 4.713 4.550 -0.000 0.000 0.250 195 Y C 1.197 177.085 175.900 -0.019 0.000 1.126 195 Y CA -0.543 57.535 58.100 -0.036 0.000 1.231 195 Y CB 0.592 38.869 38.460 -0.306 0.000 1.288 195 Y HN -0.048 nan 8.280 nan 0.000 0.537 196 Q N -0.954 118.906 119.800 0.101 0.000 2.108 196 Q HA -0.279 4.061 4.340 -0.000 0.000 0.173 196 Q C -0.639 175.400 176.000 0.065 0.000 2.879 196 Q CA 1.852 57.703 55.803 0.079 0.000 0.364 196 Q CB -1.753 27.048 28.738 0.105 0.000 0.359 196 Q HN 0.508 nan 8.270 nan 0.000 0.457 197 N N 2.298 121.029 118.700 0.052 0.000 2.399 197 N HA 0.140 4.879 4.740 -0.000 0.000 0.259 197 N C 0.954 176.478 175.510 0.024 0.000 1.160 197 N CA 0.563 53.628 53.050 0.025 0.000 0.946 197 N CB 0.697 39.175 38.487 -0.015 0.000 1.156 197 N HN 0.313 nan 8.380 nan 0.000 0.489 198 E N 2.407 122.629 120.200 0.036 0.000 2.171 198 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 198 E C -0.394 176.224 176.600 0.031 0.000 0.997 198 E CA 0.986 57.409 56.400 0.038 0.000 0.810 198 E CB 0.184 29.906 29.700 0.035 0.000 0.738 198 E HN 0.448 nan 8.360 nan 0.000 0.467 199 N N 0.402 119.118 118.700 0.028 0.000 2.851 199 N HA 0.276 5.016 4.740 -0.000 0.000 0.248 199 N C -1.179 174.355 175.510 0.041 0.000 1.221 199 N CA 0.009 53.080 53.050 0.034 0.000 0.847 199 N CB 1.582 40.094 38.487 0.042 0.000 1.150 199 N HN 0.114 nan 8.380 nan 0.000 0.507 200 A N 1.437 124.251 122.820 -0.010 0.000 2.247 200 A HA 0.840 5.160 4.320 -0.000 0.000 0.313 200 A C -0.885 176.716 177.584 0.028 0.000 1.109 200 A CA -0.328 51.669 52.037 -0.067 0.000 0.890 200 A CB 0.750 19.592 19.000 -0.264 0.000 1.239 200 A HN 0.540 nan 8.150 nan 0.000 0.506 201 Y N -3.639 116.601 120.300 -0.099 0.000 2.624 201 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 201 Y C -1.490 174.386 175.900 -0.040 0.000 1.155 201 Y CA -1.382 56.686 58.100 -0.054 0.000 1.046 201 Y CB 0.726 39.169 38.460 -0.030 0.000 1.316 201 Y HN 0.485 nan 8.280 nan 0.000 0.457 202 V N 2.087 122.090 119.914 0.149 0.000 2.656 202 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 202 V C -0.830 175.479 176.094 0.359 0.000 1.051 202 V CA -0.511 61.862 62.300 0.121 0.000 0.893 202 V CB 1.753 33.617 31.823 0.069 0.000 0.999 202 V HN 0.889 nan 8.190 nan 0.000 0.426 203 S N 3.294 119.132 115.700 0.230 0.000 2.557 203 S HA 0.836 5.306 4.470 -0.000 0.000 0.291 203 S C -1.324 173.248 174.600 -0.048 0.000 1.116 203 S CA -0.422 57.862 58.200 0.141 0.000 0.992 203 S CB 1.656 64.948 63.200 0.154 0.000 1.028 203 S HN 0.524 nan 8.310 nan 0.000 0.484 204 V N 5.153 125.008 119.914 -0.097 0.000 2.525 204 V HA 0.753 4.873 4.120 -0.000 0.000 0.299 204 V C -0.445 175.587 176.094 -0.103 0.000 1.034 204 V CA -0.595 61.472 62.300 -0.389 0.000 0.863 204 V CB 1.424 32.805 31.823 -0.737 0.000 0.999 204 V HN 0.935 nan 8.190 nan 0.000 0.423 205 V N 1.777 121.615 119.914 -0.125 0.000 2.971 205 V HA 1.036 5.155 4.120 -0.000 0.000 0.309 205 V C -0.334 175.781 176.094 0.034 0.000 1.130 205 V CA 0.017 62.325 62.300 0.013 0.000 0.964 205 V CB 1.965 33.772 31.823 -0.026 0.000 1.029 205 V HN 0.984 nan 8.190 nan 0.000 0.427 206 T N -0.615 114.000 114.554 0.100 0.000 2.591 206 T HA 0.456 4.806 4.350 -0.000 0.000 0.274 206 T C 0.803 175.548 174.700 0.075 0.000 0.945 206 T CA 0.244 62.398 62.100 0.091 0.000 1.087 206 T CB 1.127 70.069 68.868 0.125 0.000 1.416 206 T HN 0.690 nan 8.240 nan 0.000 0.514 207 S N 0.803 116.545 115.700 0.071 0.000 2.461 207 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 207 S C 1.416 176.050 174.600 0.055 0.000 1.005 207 S CA 1.134 59.364 58.200 0.051 0.000 0.942 207 S CB -0.719 62.508 63.200 0.045 0.000 0.776 207 S HN 0.838 nan 8.310 nan 0.000 0.514 208 N N -1.380 117.373 118.700 0.089 0.000 2.143 208 N HA 0.127 4.866 4.740 -0.000 0.000 0.222 208 N C -0.413 175.175 175.510 0.129 0.000 1.264 208 N CA -0.354 52.749 53.050 0.089 0.000 0.897 208 N CB 0.321 38.864 38.487 0.093 0.000 1.092 208 N HN 0.282 nan 8.380 nan 0.000 0.516 209 Y N 1.403 121.705 120.300 0.003 0.000 2.499 209 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 209 Y C -1.522 174.356 175.900 -0.036 0.000 0.987 209 Y CA -1.063 57.034 58.100 -0.004 0.000 1.044 209 Y CB 1.859 40.335 38.460 0.026 0.000 1.245 209 Y HN 0.027 nan 8.280 nan 0.000 0.461 210 N N 4.546 122.864 118.700 -0.637 0.000 2.812 210 N HA 0.273 5.013 4.740 -0.000 0.000 0.262 210 N C -2.072 173.100 175.510 -0.563 0.000 1.241 210 N CA -0.516 52.287 53.050 -0.412 0.000 0.854 210 N CB 0.990 39.339 38.487 -0.230 0.000 1.506 210 N HN 0.877 nan 8.380 nan 0.000 0.576 211 R N 1.923 122.130 120.500 -0.489 0.000 2.698 211 R HA 0.568 4.908 4.340 -0.000 0.000 0.275 211 R C -1.337 174.630 176.300 -0.554 0.000 1.001 211 R CA -0.732 55.033 56.100 -0.558 0.000 0.896 211 R CB 1.777 31.688 30.300 -0.647 0.000 1.218 211 R HN 0.503 nan 8.270 nan 0.000 0.462 212 R N 3.267 123.362 120.500 -0.675 0.000 2.670 212 R HA 0.466 4.806 4.340 -0.000 0.000 0.289 212 R C -1.604 174.294 176.300 -0.669 0.000 0.965 212 R CA -0.433 55.390 56.100 -0.462 0.000 0.899 212 R CB 1.012 31.169 30.300 -0.239 0.000 1.173 212 R HN 0.396 nan 8.270 nan 0.000 0.456 213 F N 0.942 120.884 119.950 -0.013 0.000 2.529 213 F HA 0.404 4.930 4.527 -0.000 0.000 0.320 213 F C -0.048 175.760 175.800 0.015 0.000 1.118 213 F CA -0.699 57.290 58.000 -0.018 0.000 0.915 213 F CB 2.581 41.542 39.000 -0.065 0.000 1.161 213 F HN 0.258 nan 8.300 nan 0.000 0.445 214 T N 3.464 118.135 114.554 0.195 0.000 2.829 214 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 214 T C -2.700 172.079 174.700 0.131 0.000 0.999 214 T CA -1.617 60.560 62.100 0.127 0.000 0.983 214 T CB 1.864 70.786 68.868 0.090 0.000 0.968 214 T HN 0.151 nan 8.240 nan 0.000 0.446 215 P HA 0.267 nan 4.420 nan 0.000 0.271 215 P C -0.661 176.749 177.300 0.183 0.000 1.216 215 P CA -0.355 62.750 63.100 0.007 0.000 0.776 215 P CB 0.520 32.158 31.700 -0.104 0.000 0.881 216 E N 2.453 122.880 120.200 0.379 0.000 2.255 216 E HA 0.290 4.640 4.350 -0.000 0.000 0.245 216 E C -0.684 175.996 176.600 0.135 0.000 0.909 216 E CA -0.646 55.859 56.400 0.174 0.000 0.747 216 E CB 0.687 30.434 29.700 0.079 0.000 1.215 216 E HN 0.272 nan 8.360 nan 0.000 0.424 217 I N 2.868 123.493 120.570 0.092 0.000 2.371 217 I HA 0.410 4.579 4.170 -0.000 0.000 0.290 217 I C 0.124 176.272 176.117 0.052 0.000 1.028 217 I CA 0.101 61.444 61.300 0.072 0.000 1.345 217 I CB 1.136 39.175 38.000 0.065 0.000 1.407 217 I HN 0.531 nan 8.210 nan 0.000 0.501 218 A N 4.570 127.418 122.820 0.048 0.000 2.599 218 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 218 A C -0.942 176.665 177.584 0.038 0.000 1.055 218 A CA -0.775 51.284 52.037 0.036 0.000 0.683 218 A CB 0.863 19.877 19.000 0.023 0.000 1.278 218 A HN 0.464 nan 8.150 nan 0.000 0.412 219 E N 1.079 121.299 120.200 0.034 0.000 2.344 219 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 219 E C -0.071 176.546 176.600 0.029 0.000 1.021 219 E CA 0.524 56.945 56.400 0.035 0.000 0.887 219 E CB 0.267 29.985 29.700 0.030 0.000 0.997 219 E HN 0.488 nan 8.360 nan 0.000 0.429 220 R N 3.974 124.493 120.500 0.031 0.000 2.837 220 R HA 0.502 4.842 4.340 -0.000 0.000 0.271 220 R C -2.345 173.968 176.300 0.021 0.000 0.993 220 R CA -2.212 53.902 56.100 0.023 0.000 0.931 220 R CB 0.922 31.236 30.300 0.023 0.000 1.206 220 R HN 0.410 nan 8.270 nan 0.000 0.474 221 P HA 0.019 nan 4.420 nan 0.000 0.269 221 P C -0.877 176.428 177.300 0.007 0.000 1.209 221 P CA -0.111 62.995 63.100 0.010 0.000 0.776 221 P CB 0.532 32.236 31.700 0.007 0.000 0.876 222 K N 1.099 121.502 120.400 0.006 0.000 2.298 222 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 222 K C -0.748 175.844 176.600 -0.014 0.000 1.032 222 K CA -0.345 55.941 56.287 -0.002 0.000 0.958 222 K CB 0.540 33.041 32.500 0.003 0.000 0.978 222 K HN 0.168 nan 8.250 nan 0.000 0.472 223 V N 4.420 124.314 119.914 -0.034 0.000 2.482 223 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 223 V C 0.123 176.178 176.094 -0.065 0.000 1.026 223 V CA -0.818 61.458 62.300 -0.040 0.000 0.856 223 V CB 1.218 33.018 31.823 -0.039 0.000 1.001 223 V HN 0.864 nan 8.190 nan 0.000 0.424 224 R N 2.748 123.223 120.500 -0.042 0.000 3.531 224 R HA -0.213 4.127 4.340 -0.000 0.000 0.280 224 R C 0.315 176.590 176.300 -0.042 0.000 1.130 224 R CA 0.820 56.895 56.100 -0.041 0.000 0.757 224 R CB -1.337 28.929 30.300 -0.056 0.000 1.218 224 R HN 1.020 nan 8.270 nan 0.000 0.454 225 D N -1.178 119.206 120.400 -0.026 0.000 3.076 225 D HA -0.168 4.471 4.640 -0.000 0.000 0.218 225 D C -0.659 175.634 176.300 -0.010 0.000 1.156 225 D CA 1.739 55.733 54.000 -0.009 0.000 0.921 225 D CB -0.116 40.688 40.800 0.007 0.000 1.113 225 D HN 0.291 nan 8.370 nan 0.000 0.418 226 Q N -0.908 118.859 119.800 -0.055 0.000 2.331 226 Q HA 0.703 5.043 4.340 -0.000 0.000 0.267 226 Q C 0.555 176.542 176.000 -0.022 0.000 1.006 226 Q CA 0.111 55.880 55.803 -0.057 0.000 0.818 226 Q CB 1.847 30.416 28.738 -0.283 0.000 1.276 226 Q HN 0.127 nan 8.270 nan 0.000 0.450 227 A N 2.181 125.031 122.820 0.050 0.000 2.132 227 A HA 0.282 4.601 4.320 -0.000 0.000 0.213 227 A C 0.992 178.635 177.584 0.098 0.000 1.154 227 A CA 0.809 52.881 52.037 0.059 0.000 0.753 227 A CB 0.056 19.096 19.000 0.067 0.000 0.826 227 A HN 0.640 nan 8.150 nan 0.000 0.469 228 G N -0.523 108.385 108.800 0.180 0.000 2.580 228 G HA2 0.523 4.483 3.960 -0.000 0.000 0.278 228 G HA3 0.523 4.483 3.960 -0.000 0.000 0.278 228 G C -0.204 174.873 174.900 0.295 0.000 1.212 228 G CA -0.529 44.752 45.100 0.300 0.000 0.939 228 G HN 0.226 nan 8.290 nan 0.000 0.513 229 R N -0.863 119.852 120.500 0.358 0.000 2.740 229 R HA 0.500 4.840 4.340 -0.000 0.000 0.273 229 R C -1.236 175.293 176.300 0.382 0.000 0.998 229 R CA -0.823 55.476 56.100 0.331 0.000 0.900 229 R CB 2.118 32.483 30.300 0.108 0.000 1.223 229 R HN 0.553 nan 8.270 nan 0.000 0.466 230 M N 2.000 121.772 119.600 0.287 0.000 2.151 230 M HA 0.370 4.850 4.480 -0.000 0.000 0.290 230 M C -1.323 174.698 176.300 -0.466 0.000 0.965 230 M CA -0.591 54.661 55.300 -0.080 0.000 0.930 230 M CB 1.699 34.207 32.600 -0.154 0.000 1.560 230 M HN 0.327 nan 8.290 nan 0.000 0.438 231 N N 3.269 121.741 118.700 -0.380 0.000 2.456 231 N HA 0.409 5.149 4.740 -0.000 0.000 0.288 231 N C -1.774 173.210 175.510 -0.876 0.000 1.059 231 N CA -0.042 52.721 53.050 -0.477 0.000 0.946 231 N CB 1.013 39.441 38.487 -0.099 0.000 1.150 231 N HN 0.430 nan 8.380 nan 0.000 0.479 232 Y N 1.346 121.213 120.300 -0.722 0.000 2.360 232 Y HA 0.458 5.008 4.550 -0.000 0.000 0.337 232 Y C -0.370 174.770 175.900 -1.267 0.000 1.039 232 Y CA -0.649 56.880 58.100 -0.952 0.000 1.109 232 Y CB 0.936 38.643 38.460 -1.255 0.000 1.201 232 Y HN 0.392 nan 8.280 nan 0.000 0.458 233 Y N 1.399 121.194 120.300 -0.841 0.000 2.605 233 Y HA 0.568 5.118 4.550 -0.000 0.000 0.343 233 Y C -0.628 174.676 175.900 -0.994 0.000 1.036 233 Y CA -1.801 55.749 58.100 -0.917 0.000 1.065 233 Y CB 2.031 39.777 38.460 -1.189 0.000 1.288 233 Y HN 0.701 nan 8.280 nan 0.000 0.481 234 W N -0.530 120.426 121.300 -0.573 0.000 3.074 234 W HA 0.752 5.411 4.660 -0.000 0.000 0.332 234 W C -1.933 174.555 176.519 -0.051 0.000 1.253 234 W CA -1.004 56.176 57.345 -0.274 0.000 1.180 234 W CB 1.530 30.979 29.460 -0.018 0.000 1.445 234 W HN 0.644 nan 8.180 nan 0.000 0.573 235 T N 0.784 115.501 114.554 0.272 0.000 2.802 235 T HA 0.565 4.915 4.350 -0.000 0.000 0.311 235 T C -1.884 173.014 174.700 0.330 0.000 1.405 235 T CA -0.660 61.451 62.100 0.017 0.000 1.016 235 T CB 1.439 70.066 68.868 -0.402 0.000 1.352 235 T HN 0.455 nan 8.240 nan 0.000 0.498 236 L N 3.161 124.543 121.223 0.265 0.000 2.287 236 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 236 L C -0.694 176.297 176.870 0.201 0.000 1.022 236 L CA -1.026 53.983 54.840 0.281 0.000 0.814 236 L CB 1.485 43.720 42.059 0.294 0.000 1.217 236 L HN 0.452 nan 8.230 nan 0.000 0.420 237 L N 5.077 126.426 121.223 0.210 0.000 2.260 237 L HA 0.298 4.638 4.340 -0.000 0.000 0.289 237 L C 0.193 177.164 176.870 0.169 0.000 1.057 237 L CA 0.036 54.989 54.840 0.189 0.000 0.811 237 L CB 0.427 42.629 42.059 0.239 0.000 1.184 237 L HN 0.424 nan 8.230 nan 0.000 0.429 238 K N 5.712 126.192 120.400 0.133 0.000 2.336 238 K HA 0.191 4.510 4.320 -0.000 0.000 0.262 238 K C -2.260 174.395 176.600 0.091 0.000 0.992 238 K CA -1.399 54.953 56.287 0.108 0.000 0.927 238 K CB -0.004 32.548 32.500 0.087 0.000 0.956 238 K HN 0.450 nan 8.250 nan 0.000 0.495 239 P HA -0.070 nan 4.420 nan 0.000 0.264 239 P C 0.522 177.838 177.300 0.027 0.000 1.193 239 P CA 0.914 64.044 63.100 0.050 0.000 0.763 239 P CB 0.558 32.284 31.700 0.042 0.000 0.810 240 G N 1.897 110.698 108.800 0.000 0.000 2.267 240 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 240 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 240 G C 0.370 175.258 174.900 -0.020 0.000 0.998 240 G CA 0.242 45.330 45.100 -0.020 0.000 0.620 240 G HN 0.602 nan 8.290 nan 0.000 0.529 241 D N 0.605 121.010 120.400 0.008 0.000 2.377 241 D HA 0.622 5.262 4.640 -0.000 0.000 0.245 241 D C 0.358 176.660 176.300 0.002 0.000 1.196 241 D CA 0.581 54.593 54.000 0.019 0.000 0.962 241 D CB 0.827 41.660 40.800 0.055 0.000 1.127 241 D HN 0.076 nan 8.370 nan 0.000 0.471 242 T N 1.380 115.946 114.554 0.019 0.000 2.841 242 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 242 T C -0.335 174.418 174.700 0.088 0.000 1.000 242 T CA -0.542 61.573 62.100 0.025 0.000 0.977 242 T CB 0.861 69.735 68.868 0.010 0.000 0.979 242 T HN 0.311 nan 8.240 nan 0.000 0.446 243 I N 3.435 124.102 120.570 0.162 0.000 2.404 243 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 243 I C -1.312 174.935 176.117 0.216 0.000 0.992 243 I CA -1.172 60.227 61.300 0.165 0.000 1.149 243 I CB 0.737 38.878 38.000 0.236 0.000 1.315 243 I HN 0.598 nan 8.210 nan 0.000 0.446 244 I N 7.377 127.995 120.570 0.080 0.000 2.436 244 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 244 I C -1.202 174.903 176.117 -0.020 0.000 1.010 244 I CA -0.474 60.900 61.300 0.123 0.000 1.098 244 I CB 1.581 39.624 38.000 0.071 0.000 1.266 244 I HN 0.376 nan 8.210 nan 0.000 0.434 245 F N 4.303 124.276 119.950 0.038 0.000 2.436 245 F HA 0.491 5.018 4.527 -0.000 0.000 0.340 245 F C 0.293 176.089 175.800 -0.007 0.000 1.113 245 F CA -0.493 57.485 58.000 -0.037 0.000 1.022 245 F CB 1.559 40.518 39.000 -0.068 0.000 1.128 245 F HN 0.407 nan 8.300 nan 0.000 0.466 246 E N 2.375 122.650 120.200 0.125 0.000 2.292 246 E HA 0.820 5.170 4.350 -0.000 0.000 0.272 246 E C -1.784 174.822 176.600 0.009 0.000 0.881 246 E CA -0.749 55.712 56.400 0.102 0.000 0.754 246 E CB 2.016 31.797 29.700 0.134 0.000 1.201 246 E HN 0.788 nan 8.360 nan 0.000 0.425 247 A N 3.179 125.948 122.820 -0.085 0.000 2.586 247 A HA 0.385 4.705 4.320 -0.000 0.000 0.291 247 A C -1.428 176.015 177.584 -0.235 0.000 1.062 247 A CA -0.641 51.207 52.037 -0.314 0.000 0.666 247 A CB 1.193 20.070 19.000 -0.205 0.000 1.281 247 A HN 0.710 nan 8.150 nan 0.000 0.421 248 N N 0.166 118.605 118.700 -0.436 0.000 2.377 248 N HA 0.493 5.233 4.740 -0.000 0.000 0.259 248 N C 0.020 175.117 175.510 -0.688 0.000 1.332 248 N CA 0.552 53.462 53.050 -0.233 0.000 0.877 248 N CB 1.005 39.377 38.487 -0.190 0.000 1.299 248 N HN 2.095 nan 8.380 nan 0.000 0.501 249 G N 0.155 108.372 108.800 -0.971 0.000 2.353 249 G HA2 0.080 4.040 3.960 -0.000 0.000 0.308 249 G HA3 0.080 4.040 3.960 -0.000 0.000 0.308 249 G C -0.480 173.822 174.900 -0.996 0.000 1.418 249 G CA -0.425 43.849 45.100 -1.376 0.000 0.966 249 G HN 0.047 nan 8.290 nan 0.000 0.638 250 N N -2.271 115.471 118.700 -1.597 0.000 2.809 250 N HA -0.214 4.526 4.740 -0.000 0.000 0.244 250 N C 0.506 175.724 175.510 -0.487 0.000 1.018 250 N CA 1.464 53.873 53.050 -1.067 0.000 0.917 250 N CB -0.609 37.428 38.487 -0.749 0.000 1.130 250 N HN 1.004 nan 8.380 nan 0.000 0.591 251 L N 2.162 123.179 121.223 -0.343 0.000 2.319 251 L HA 0.343 4.683 4.340 -0.000 0.000 0.280 251 L C 0.002 176.766 176.870 -0.178 0.000 1.099 251 L CA -0.078 54.634 54.840 -0.214 0.000 0.828 251 L CB 0.548 42.489 42.059 -0.196 0.000 1.150 251 L HN -0.020 nan 8.230 nan 0.000 0.442 252 I N 6.318 126.800 120.570 -0.146 0.000 2.310 252 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 252 I C 0.655 176.745 176.117 -0.045 0.000 1.073 252 I CA -0.368 60.861 61.300 -0.119 0.000 1.216 252 I CB 0.191 38.117 38.000 -0.124 0.000 1.415 252 I HN 0.771 nan 8.210 nan 0.000 0.480 253 A N 9.334 132.043 122.820 -0.184 0.000 2.386 253 A HA 0.551 4.871 4.320 -0.000 0.000 0.248 253 A C -2.334 175.214 177.584 -0.060 0.000 1.082 253 A CA -0.879 50.997 52.037 -0.267 0.000 0.789 253 A CB -0.302 18.291 19.000 -0.679 0.000 1.025 253 A HN 0.402 nan 8.150 nan 0.000 0.490 254 P HA 0.264 nan 4.420 nan 0.000 0.281 254 P C 0.297 177.669 177.300 0.120 0.000 1.252 254 P CA -0.111 63.020 63.100 0.051 0.000 0.778 254 P CB 1.030 32.736 31.700 0.010 0.000 0.895 255 M N 2.933 122.562 119.600 0.049 0.000 2.925 255 M HA 0.223 4.703 4.480 -0.000 0.000 0.249 255 M C -0.586 175.509 176.300 -0.341 0.000 1.439 255 M CA 0.872 56.170 55.300 -0.004 0.000 1.217 255 M CB 0.563 33.242 32.600 0.131 0.000 1.245 255 M HN 0.121 nan 8.290 nan 0.000 0.552 256 Y N 0.409 120.529 120.300 -0.300 0.000 2.468 256 Y HA 0.740 5.290 4.550 -0.000 0.000 0.342 256 Y C -0.186 175.234 175.900 -0.801 0.000 1.021 256 Y CA -0.787 56.966 58.100 -0.578 0.000 1.079 256 Y CB 1.750 39.893 38.460 -0.527 0.000 1.226 256 Y HN 0.215 nan 8.280 nan 0.000 0.460 257 A N 1.815 123.984 122.820 -1.086 0.000 2.483 257 A HA 0.908 5.228 4.320 -0.000 0.000 0.286 257 A C -2.056 174.811 177.584 -1.195 0.000 1.207 257 A CA -0.698 50.727 52.037 -1.020 0.000 0.764 257 A CB 1.041 19.500 19.000 -0.901 0.000 1.341 257 A HN 0.521 nan 8.150 nan 0.000 0.428 258 F N -0.215 119.540 119.950 -0.326 0.000 2.518 258 F HA 0.631 5.158 4.527 -0.000 0.000 0.323 258 F C 0.561 176.431 175.800 0.116 0.000 1.129 258 F CA -0.550 57.314 58.000 -0.227 0.000 0.920 258 F CB 2.165 40.778 39.000 -0.645 0.000 1.160 258 F HN 0.644 nan 8.300 nan 0.000 0.440 259 A N 5.267 128.341 122.820 0.423 0.000 2.279 259 A HA 0.692 5.012 4.320 -0.000 0.000 0.306 259 A C -0.504 177.267 177.584 0.311 0.000 1.300 259 A CA -0.494 51.736 52.037 0.323 0.000 0.925 259 A CB -0.198 18.912 19.000 0.182 0.000 1.152 259 A HN 0.795 nan 8.150 nan 0.000 0.544 260 L N 2.451 123.836 121.223 0.271 0.000 2.350 260 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 260 L C 0.077 177.033 176.870 0.143 0.000 1.099 260 L CA -0.695 54.295 54.840 0.251 0.000 0.808 260 L CB 0.759 42.946 42.059 0.212 0.000 1.149 260 L HN 0.601 nan 8.230 nan 0.000 0.442 261 R N 2.310 122.863 120.500 0.089 0.000 2.494 261 R HA 0.496 4.835 4.340 -0.000 0.000 0.305 261 R C -0.737 175.532 176.300 -0.052 0.000 0.959 261 R CA -0.764 55.342 56.100 0.010 0.000 0.864 261 R CB 1.310 31.600 30.300 -0.017 0.000 1.159 261 R HN 0.383 nan 8.270 nan 0.000 0.446 262 R N 0.790 121.244 120.500 -0.075 0.000 2.500 262 R HA 0.737 5.077 4.340 -0.000 0.000 0.277 262 R C 0.266 176.418 176.300 -0.247 0.000 1.026 262 R CA -0.624 55.380 56.100 -0.159 0.000 1.058 262 R CB 1.605 31.798 30.300 -0.177 0.000 1.078 262 R HN 0.824 nan 8.270 nan 0.000 0.509 263 G N 0.553 109.143 108.800 -0.350 0.000 2.788 263 G HA2 0.680 4.640 3.960 -0.000 0.000 0.293 263 G HA3 0.680 4.640 3.960 -0.000 0.000 0.293 263 G C -1.592 172.973 174.900 -0.558 0.000 1.392 263 G CA -0.531 44.355 45.100 -0.356 0.000 0.810 263 G HN 0.269 nan 8.290 nan 0.000 0.508 264 F N -1.027 118.916 119.950 -0.011 0.000 2.577 264 F HA 0.633 5.159 4.527 -0.000 0.000 0.318 264 F C 1.053 176.855 175.800 0.004 0.000 1.065 264 F CA 0.224 58.224 58.000 0.001 0.000 0.929 264 F CB 2.476 41.477 39.000 0.001 0.000 1.237 264 F HN 1.122 nan 8.300 nan 0.000 0.468 265 G N 0.695 109.610 108.800 0.191 0.000 2.176 265 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.253 265 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.253 265 G C 0.258 175.209 174.900 0.084 0.000 0.979 265 G CA 0.263 45.432 45.100 0.114 0.000 0.641 265 G HN 0.847 nan 8.290 nan 0.000 0.530 266 S N -0.436 115.315 115.700 0.085 0.000 2.681 266 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 266 S C 0.524 175.179 174.600 0.092 0.000 1.209 266 S CA 1.037 59.306 58.200 0.115 0.000 0.988 266 S CB 1.512 64.791 63.200 0.132 0.000 1.006 266 S HN 2.032 nan 8.310 nan 0.000 0.558 267 G N 0.178 109.049 108.800 0.118 0.000 2.356 267 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 267 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 267 G C -1.905 173.032 174.900 0.061 0.000 1.423 267 G CA -0.852 44.285 45.100 0.062 0.000 0.806 267 G HN 0.734 nan 8.290 nan 0.000 0.527 268 I N 1.196 121.770 120.570 0.005 0.000 2.354 268 I HA 0.551 4.720 4.170 -0.000 0.000 0.292 268 I C 0.252 176.347 176.117 -0.035 0.000 0.989 268 I CA -0.804 60.481 61.300 -0.025 0.000 1.188 268 I CB 1.498 39.457 38.000 -0.068 0.000 1.342 268 I HN 0.605 nan 8.210 nan 0.000 0.457 269 I N 1.635 122.188 120.570 -0.028 0.000 2.892 269 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 269 I C -0.693 175.386 176.117 -0.064 0.000 1.078 269 I CA -0.483 60.782 61.300 -0.058 0.000 1.032 269 I CB 2.473 40.420 38.000 -0.087 0.000 1.229 269 I HN 0.278 nan 8.210 nan 0.000 0.435 270 T N 2.814 117.321 114.554 -0.078 0.000 2.770 270 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 270 T C -0.444 174.204 174.700 -0.085 0.000 0.988 270 T CA -0.449 61.609 62.100 -0.070 0.000 0.957 270 T CB 1.024 69.860 68.868 -0.053 0.000 0.930 270 T HN 0.698 nan 8.240 nan 0.000 0.443 271 S N 1.942 117.599 115.700 -0.071 0.000 2.564 271 S HA 0.506 4.976 4.470 -0.000 0.000 0.274 271 S C 0.147 174.718 174.600 -0.048 0.000 1.124 271 S CA -0.697 57.460 58.200 -0.072 0.000 0.869 271 S CB 1.594 64.753 63.200 -0.068 0.000 1.105 271 S HN 0.590 nan 8.310 nan 0.000 0.472 272 N N 1.285 119.962 118.700 -0.039 0.000 2.184 272 N HA 0.402 5.141 4.740 -0.000 0.000 0.206 272 N C 0.076 175.582 175.510 -0.007 0.000 1.151 272 N CA 0.243 53.280 53.050 -0.022 0.000 0.878 272 N CB 0.642 39.121 38.487 -0.013 0.000 1.014 272 N HN 0.707 nan 8.380 nan 0.000 0.512 273 A N -0.477 122.340 122.820 -0.005 0.000 2.313 273 A HA 0.608 4.928 4.320 -0.000 0.000 0.261 273 A C 0.147 177.752 177.584 0.035 0.000 1.090 273 A CA -0.281 51.772 52.037 0.026 0.000 0.807 273 A CB 0.373 19.389 19.000 0.027 0.000 1.055 273 A HN 0.242 nan 8.150 nan 0.000 0.492 274 S N 0.220 115.969 115.700 0.081 0.000 2.578 274 S HA 0.474 4.943 4.470 -0.000 0.000 0.283 274 S C -0.024 174.627 174.600 0.084 0.000 1.195 274 S CA -0.449 57.781 58.200 0.049 0.000 1.050 274 S CB 1.070 64.288 63.200 0.029 0.000 1.012 274 S HN 0.710 nan 8.310 nan 0.000 0.511 275 M N 3.997 123.576 119.600 -0.036 0.000 2.217 275 M HA 0.254 4.734 4.480 -0.000 0.000 0.354 275 M C -0.694 175.525 176.300 -0.135 0.000 1.225 275 M CA 0.781 56.065 55.300 -0.028 0.000 1.137 275 M CB -0.034 32.519 32.600 -0.078 0.000 1.576 275 M HN 0.641 nan 8.290 nan 0.000 0.461 276 H N 2.242 121.314 119.070 0.004 0.000 2.946 276 H HA 0.307 4.862 4.556 -0.000 0.000 0.365 276 H C -0.825 174.507 175.328 0.007 0.000 1.197 276 H CA -0.799 55.252 56.048 0.005 0.000 1.131 276 H CB 1.512 31.281 29.762 0.012 0.000 1.849 276 H HN 0.554 nan 8.280 nan 0.000 0.555 277 E N 2.153 122.431 120.200 0.130 0.000 1.972 277 E HA 0.153 4.503 4.350 -0.000 0.000 0.292 277 E C -0.299 176.348 176.600 0.078 0.000 1.193 277 E CA -0.054 56.391 56.400 0.075 0.000 1.228 277 E CB -0.730 28.999 29.700 0.049 0.000 1.167 277 E HN 0.381 nan 8.360 nan 0.000 0.479 278 c N 0.341 118.991 118.600 0.083 0.000 2.779 278 c HA 0.702 5.271 4.570 -0.000 0.000 0.314 278 c C -0.018 174.107 174.090 0.059 0.000 1.231 278 c CA -1.331 55.036 56.329 0.063 0.000 1.652 278 c CB 1.189 43.736 42.510 0.062 0.000 2.198 278 c HN 0.398 nan 8.230 nan 0.000 0.483 279 N N -0.017 118.711 118.700 0.047 0.000 2.284 279 N HA 0.758 5.498 4.740 -0.000 0.000 0.300 279 N C -0.961 174.574 175.510 0.042 0.000 1.047 279 N CA 0.316 53.395 53.050 0.047 0.000 0.821 279 N CB 2.172 40.680 38.487 0.035 0.000 1.337 279 N HN 1.047 nan 8.380 nan 0.000 0.482 280 T N 0.822 115.404 114.554 0.047 0.000 2.864 280 T HA 0.408 4.758 4.350 -0.000 0.000 0.299 280 T C 0.033 174.749 174.700 0.027 0.000 1.166 280 T CA -0.442 61.678 62.100 0.033 0.000 1.007 280 T CB 1.020 69.906 68.868 0.030 0.000 1.219 280 T HN 0.478 nan 8.240 nan 0.000 0.506 281 K N 0.145 120.553 120.400 0.013 0.000 2.354 281 K HA 0.282 4.602 4.320 -0.000 0.000 0.194 281 K C 0.039 176.633 176.600 -0.010 0.000 1.038 281 K CA 0.009 56.300 56.287 0.006 0.000 1.052 281 K CB 0.549 33.052 32.500 0.004 0.000 0.861 281 K HN 0.473 nan 8.250 nan 0.000 0.535 282 c N 1.588 120.177 118.600 -0.018 0.000 2.446 282 c HA 0.430 5.000 4.570 -0.000 0.000 0.329 282 c C -1.507 172.541 174.090 -0.069 0.000 1.166 282 c CA -0.550 55.753 56.329 -0.042 0.000 1.341 282 c CB 0.932 43.430 42.510 -0.020 0.000 1.970 282 c HN 0.301 nan 8.230 nan 0.000 0.452 283 Q N 3.186 122.898 119.800 -0.147 0.000 2.353 283 Q HA 0.785 5.125 4.340 -0.000 0.000 0.268 283 Q C -0.141 175.714 176.000 -0.241 0.000 1.045 283 Q CA 0.029 55.706 55.803 -0.209 0.000 0.811 283 Q CB 2.047 30.557 28.738 -0.380 0.000 1.305 283 Q HN 0.930 nan 8.270 nan 0.000 0.447 284 T N -0.023 114.400 114.554 -0.218 0.000 2.907 284 T HA 0.603 4.952 4.350 -0.000 0.000 0.290 284 T C -2.151 172.353 174.700 -0.326 0.000 1.066 284 T CA -2.107 59.829 62.100 -0.274 0.000 1.012 284 T CB 1.480 70.215 68.868 -0.222 0.000 1.184 284 T HN 0.411 nan 8.240 nan 0.000 0.522 285 P HA 0.132 nan 4.420 nan 0.000 0.225 285 P C 1.243 178.372 177.300 -0.286 0.000 1.148 285 P CA 0.666 63.539 63.100 -0.379 0.000 0.779 285 P CB 0.003 31.386 31.700 -0.529 0.000 0.780 286 L N -3.112 117.902 121.223 -0.347 0.000 2.354 286 L HA 0.334 4.674 4.340 -0.000 0.000 0.212 286 L C 1.204 177.865 176.870 -0.347 0.000 1.091 286 L CA 0.375 55.014 54.840 -0.336 0.000 0.828 286 L CB -0.362 41.412 42.059 -0.476 0.000 0.973 286 L HN 0.046 nan 8.230 nan 0.000 0.461 287 G N -0.789 107.821 108.800 -0.317 0.000 2.321 287 G HA2 0.452 4.412 3.960 -0.000 0.000 0.298 287 G HA3 0.452 4.412 3.960 -0.000 0.000 0.298 287 G C -1.805 173.067 174.900 -0.046 0.000 1.385 287 G CA -0.242 44.817 45.100 -0.068 0.000 0.856 287 G HN 0.041 nan 8.290 nan 0.000 0.584 288 A N -0.517 122.329 122.820 0.043 0.000 2.302 288 A HA 0.826 5.146 4.320 -0.000 0.000 0.285 288 A C -0.009 177.615 177.584 0.067 0.000 1.105 288 A CA -0.321 51.733 52.037 0.028 0.000 0.816 288 A CB 0.352 19.373 19.000 0.035 0.000 1.067 288 A HN 0.837 nan 8.150 nan 0.000 0.489 289 I N 1.233 121.828 120.570 0.041 0.000 2.474 289 I HA 0.292 4.461 4.170 -0.000 0.000 0.294 289 I C -0.461 175.675 176.117 0.033 0.000 1.005 289 I CA -0.522 60.812 61.300 0.056 0.000 1.113 289 I CB 2.196 40.229 38.000 0.054 0.000 1.289 289 I HN 0.742 nan 8.210 nan 0.000 0.436 290 N N 3.859 122.578 118.700 0.032 0.000 2.573 290 N HA 0.464 5.204 4.740 -0.000 0.000 0.262 290 N C -1.357 174.164 175.510 0.019 0.000 1.029 290 N CA -0.086 52.976 53.050 0.020 0.000 0.882 290 N CB 1.175 39.672 38.487 0.016 0.000 1.204 290 N HN 0.619 nan 8.380 nan 0.000 0.519 291 S N 1.288 116.997 115.700 0.016 0.000 2.596 291 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 291 S C -0.444 174.159 174.600 0.004 0.000 1.155 291 S CA -0.542 57.667 58.200 0.014 0.000 0.827 291 S CB 1.105 64.320 63.200 0.025 0.000 1.130 291 S HN 0.283 nan 8.310 nan 0.000 0.467 292 S N 1.323 117.023 115.700 0.000 0.000 2.603 292 S HA 0.371 4.841 4.470 -0.000 0.000 0.232 292 S C 0.161 174.749 174.600 -0.020 0.000 1.016 292 S CA -0.411 57.783 58.200 -0.011 0.000 0.976 292 S CB -0.156 63.038 63.200 -0.009 0.000 0.921 292 S HN 0.578 nan 8.310 nan 0.000 0.516 293 L N 3.414 124.633 121.223 -0.007 0.000 2.456 293 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 293 L C -1.025 175.808 176.870 -0.062 0.000 1.189 293 L CA -1.264 53.572 54.840 -0.007 0.000 0.846 293 L CB 0.108 42.188 42.059 0.035 0.000 1.111 293 L HN 0.008 nan 8.230 nan 0.000 0.475 294 P HA -0.108 nan 4.420 nan 0.000 0.221 294 P C -0.378 176.603 177.300 -0.531 0.000 1.150 294 P CA 1.345 64.202 63.100 -0.405 0.000 0.800 294 P CB 0.236 31.574 31.700 -0.603 0.000 0.787 295 Y N -0.271 120.029 120.300 0.001 0.000 2.602 295 Y HA 0.544 5.093 4.550 -0.000 0.000 0.342 295 Y C 0.331 176.236 175.900 0.008 0.000 1.029 295 Y CA -1.063 57.034 58.100 -0.005 0.000 1.080 295 Y CB 1.503 39.944 38.460 -0.032 0.000 1.284 295 Y HN -0.181 nan 8.280 nan 0.000 0.485 296 Q N -0.103 119.815 119.800 0.196 0.000 2.391 296 Q HA 0.406 4.746 4.340 -0.000 0.000 0.279 296 Q C -1.299 174.763 176.000 0.103 0.000 1.028 296 Q CA -0.963 54.928 55.803 0.146 0.000 0.836 296 Q CB 1.539 30.375 28.738 0.162 0.000 1.414 296 Q HN 0.570 nan 8.270 nan 0.000 0.397 297 N N 1.862 120.615 118.700 0.088 0.000 2.282 297 N HA 0.198 4.938 4.740 -0.000 0.000 0.240 297 N C -0.064 175.610 175.510 0.274 0.000 1.182 297 N CA -0.163 52.904 53.050 0.027 0.000 0.874 297 N CB 0.100 38.552 38.487 -0.058 0.000 1.126 297 N HN 0.749 nan 8.380 nan 0.000 0.516 298 I N -0.495 120.260 120.570 0.309 0.000 2.162 298 I HA -0.044 4.126 4.170 -0.000 0.000 0.238 298 I C 0.494 176.756 176.117 0.240 0.000 1.076 298 I CA 1.048 62.502 61.300 0.257 0.000 1.353 298 I CB -0.115 38.004 38.000 0.197 0.000 1.063 298 I HN 0.271 nan 8.210 nan 0.000 0.408 299 H N -0.234 118.865 119.070 0.048 0.000 3.112 299 H HA 0.158 4.714 4.556 -0.000 0.000 0.347 299 H C -2.288 172.642 175.328 -0.663 0.000 1.188 299 H CA -1.129 54.727 56.048 -0.318 0.000 1.240 299 H CB 2.584 32.215 29.762 -0.219 0.000 1.920 299 H HN -0.238 nan 8.280 nan 0.000 0.535 300 P HA -0.043 nan 4.420 nan 0.000 0.222 300 P C 0.314 177.527 177.300 -0.146 0.000 1.153 300 P CA 0.298 62.937 63.100 -0.767 0.000 0.798 300 P CB 0.868 32.099 31.700 -0.783 0.000 0.796 301 V N 1.965 121.981 119.914 0.170 0.000 2.488 301 V HA 0.270 4.390 4.120 -0.000 0.000 0.277 301 V C 0.682 176.752 176.094 -0.041 0.000 1.046 301 V CA 0.334 62.666 62.300 0.053 0.000 0.986 301 V CB 0.590 32.415 31.823 0.002 0.000 0.989 301 V HN 0.268 nan 8.190 nan 0.000 0.475 302 T N 3.651 118.166 114.554 -0.065 0.000 2.933 302 T HA 0.699 5.049 4.350 -0.000 0.000 0.305 302 T C -1.104 173.527 174.700 -0.114 0.000 1.092 302 T CA -0.736 61.309 62.100 -0.091 0.000 1.008 302 T CB 1.814 70.660 68.868 -0.037 0.000 1.102 302 T HN 0.220 nan 8.240 nan 0.000 0.469 303 I N 2.343 122.808 120.570 -0.176 0.000 2.433 303 I HA 0.734 4.904 4.170 -0.000 0.000 0.292 303 I C 1.172 177.212 176.117 -0.128 0.000 1.001 303 I CA 0.404 61.593 61.300 -0.186 0.000 1.119 303 I CB 0.670 38.433 38.000 -0.394 0.000 1.289 303 I HN 1.333 nan 8.210 nan 0.000 0.438 304 G N 7.066 115.829 108.800 -0.060 0.000 2.516 304 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.220 304 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.220 304 G C -0.564 174.326 174.900 -0.018 0.000 1.165 304 G CA -0.632 44.450 45.100 -0.030 0.000 1.013 304 G HN 0.563 nan 8.290 nan 0.000 0.590 305 E N 0.315 120.505 120.200 -0.016 0.000 2.149 305 E HA 0.544 4.893 4.350 -0.000 0.000 0.255 305 E C -0.508 176.083 176.600 -0.014 0.000 0.888 305 E CA -0.493 55.899 56.400 -0.013 0.000 0.742 305 E CB 1.084 30.777 29.700 -0.012 0.000 1.164 305 E HN 0.663 nan 8.360 nan 0.000 0.422 306 c N 2.801 121.394 118.600 -0.011 0.000 2.973 306 c HA 0.608 5.178 4.570 -0.000 0.000 0.329 306 c C -2.093 171.996 174.090 -0.000 0.000 1.327 306 c CA -1.562 54.766 56.329 -0.002 0.000 1.632 306 c CB 1.000 43.513 42.510 0.005 0.000 2.098 306 c HN 0.585 nan 8.230 nan 0.000 0.469 307 P HA 0.342 nan 4.420 nan 0.000 0.276 307 P C -1.108 176.215 177.300 0.038 0.000 1.252 307 P CA -0.497 62.600 63.100 -0.005 0.000 0.802 307 P CB 0.457 32.170 31.700 0.021 0.000 1.035 308 K N 1.305 121.713 120.400 0.014 0.000 2.368 308 K HA 0.102 4.421 4.320 -0.000 0.000 0.282 308 K C -0.813 175.908 176.600 0.202 0.000 1.035 308 K CA -0.258 56.089 56.287 0.099 0.000 0.973 308 K CB -0.157 32.387 32.500 0.074 0.000 0.957 308 K HN 0.324 nan 8.250 nan 0.000 0.474 309 Y N 4.137 124.487 120.300 0.082 0.000 2.359 309 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 309 Y C -0.825 175.119 175.900 0.074 0.000 1.143 309 Y CA 0.031 58.173 58.100 0.070 0.000 1.318 309 Y CB 0.693 39.171 38.460 0.031 0.000 1.234 309 Y HN 0.337 nan 8.280 nan 0.000 0.522 310 V N 7.173 126.632 119.914 -0.758 0.000 3.114 310 V HA 0.354 4.473 4.120 -0.000 0.000 0.308 310 V C 0.304 175.911 176.094 -0.813 0.000 1.168 310 V CA -1.092 60.856 62.300 -0.586 0.000 1.015 310 V CB 2.364 34.004 31.823 -0.305 0.000 1.050 310 V HN 0.798 nan 8.190 nan 0.000 0.433 311 R N 0.274 120.497 120.500 -0.461 0.000 2.299 311 R HA 0.154 4.493 4.340 -0.000 0.000 0.197 311 R C 0.585 176.761 176.300 -0.207 0.000 0.971 311 R CA 0.004 55.925 56.100 -0.299 0.000 1.030 311 R CB 0.186 30.401 30.300 -0.142 0.000 0.932 311 R HN 0.645 nan 8.270 nan 0.000 0.477 312 S N 0.619 116.183 115.700 -0.226 0.000 2.558 312 S HA 0.042 4.512 4.470 -0.000 0.000 0.291 312 S C 1.074 175.601 174.600 -0.123 0.000 1.306 312 S CA -0.032 58.065 58.200 -0.170 0.000 1.056 312 S CB 1.471 64.544 63.200 -0.213 0.000 0.836 312 S HN 0.373 nan 8.310 nan 0.000 0.504 313 A N 2.572 125.341 122.820 -0.086 0.000 2.095 313 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 313 A C 0.760 178.316 177.584 -0.047 0.000 1.162 313 A CA 0.519 52.524 52.037 -0.054 0.000 0.753 313 A CB 0.137 19.114 19.000 -0.039 0.000 0.840 313 A HN 0.683 nan 8.150 nan 0.000 0.468 314 K N -0.434 119.929 120.400 -0.062 0.000 2.543 314 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 314 K C -2.224 174.332 176.600 -0.073 0.000 0.934 314 K CA -0.520 55.736 56.287 -0.052 0.000 0.810 314 K CB 1.238 33.715 32.500 -0.037 0.000 1.315 314 K HN 0.115 nan 8.250 nan 0.000 0.433 315 L N 4.594 125.782 121.223 -0.059 0.000 2.534 315 L HA 0.422 4.761 4.340 -0.000 0.000 0.259 315 L C -0.903 175.956 176.870 -0.017 0.000 1.108 315 L CA -0.508 54.290 54.840 -0.070 0.000 0.905 315 L CB 1.654 43.632 42.059 -0.134 0.000 1.138 315 L HN 0.552 nan 8.230 nan 0.000 0.475 316 R N 3.169 123.661 120.500 -0.013 0.000 2.480 316 R HA 0.636 4.976 4.340 -0.000 0.000 0.306 316 R C -1.107 175.198 176.300 0.008 0.000 0.958 316 R CA -0.567 55.536 56.100 0.006 0.000 0.861 316 R CB 1.978 32.280 30.300 0.003 0.000 1.171 316 R HN 0.468 nan 8.270 nan 0.000 0.445 317 M N 5.135 124.748 119.600 0.021 0.000 2.238 317 M HA 0.236 4.715 4.480 -0.000 0.000 0.350 317 M C -0.717 175.599 176.300 0.025 0.000 1.138 317 M CA -0.744 54.569 55.300 0.022 0.000 1.040 317 M CB 1.720 34.338 32.600 0.030 0.000 1.639 317 M HN 0.479 nan 8.290 nan 0.000 0.451 318 V N 5.289 125.217 119.914 0.022 0.000 2.649 318 V HA 0.327 4.447 4.120 -0.000 0.000 0.292 318 V C 0.734 176.849 176.094 0.034 0.000 1.055 318 V CA 0.677 62.996 62.300 0.031 0.000 1.023 318 V CB 1.445 33.283 31.823 0.024 0.000 0.992 318 V HN 1.104 nan 8.190 nan 0.000 0.480 319 T N 2.569 117.155 114.554 0.053 0.000 3.058 319 T HA 0.374 4.724 4.350 -0.000 0.000 0.247 319 T C 1.041 175.766 174.700 0.041 0.000 0.987 319 T CA 0.495 62.617 62.100 0.038 0.000 1.062 319 T CB -0.135 68.754 68.868 0.035 0.000 1.048 319 T HN 0.954 nan 8.240 nan 0.000 0.468 320 G N 2.194 111.060 108.800 0.109 0.000 2.624 320 G HA2 0.641 4.600 3.960 -0.000 0.000 0.217 320 G HA3 0.641 4.600 3.960 -0.000 0.000 0.217 320 G C -0.290 174.672 174.900 0.104 0.000 1.506 320 G CA -0.696 44.495 45.100 0.150 0.000 1.072 320 G HN 0.612 nan 8.290 nan 0.000 0.568 321 L N -2.645 118.658 121.223 0.133 0.000 2.235 321 L HA 0.671 5.011 4.340 -0.000 0.000 0.260 321 L C 0.481 177.378 176.870 0.045 0.000 1.025 321 L CA -1.318 53.552 54.840 0.050 0.000 0.836 321 L CB 1.270 43.329 42.059 0.000 0.000 1.395 321 L HN 0.347 nan 8.230 nan 0.000 0.443 322 R N 1.374 121.866 120.500 -0.014 0.000 2.502 322 R HA -0.008 4.332 4.340 -0.000 0.000 0.292 322 R C -0.459 175.865 176.300 0.040 0.000 0.998 322 R CA 0.034 56.131 56.100 -0.005 0.000 1.056 322 R CB 0.087 30.361 30.300 -0.042 0.000 0.939 322 R HN 0.648 nan 8.270 nan 0.000 0.411 323 N N 4.767 123.493 118.700 0.044 0.000 2.406 323 N HA 0.149 4.889 4.740 -0.000 0.000 0.251 323 N C -1.033 174.508 175.510 0.052 0.000 1.069 323 N CA -0.190 52.892 53.050 0.052 0.000 0.947 323 N CB 0.530 39.027 38.487 0.016 0.000 1.111 323 N HN 0.510 nan 8.380 nan 0.000 0.497 324 I N 5.422 126.046 120.570 0.090 0.000 2.750 324 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 324 I C -1.607 174.527 176.117 0.029 0.000 1.206 324 I CA -1.619 59.727 61.300 0.076 0.000 1.101 324 I CB 1.606 39.692 38.000 0.144 0.000 1.431 324 I HN 0.420 nan 8.210 nan 0.000 0.551 325 P HA -0.185 nan 4.420 nan 0.000 0.220 325 P C 1.106 178.383 177.300 -0.038 0.000 1.144 325 P CA 1.055 64.131 63.100 -0.040 0.000 0.800 325 P CB 0.228 31.906 31.700 -0.036 0.000 0.772 326 A N -1.591 121.217 122.820 -0.020 0.000 2.832 326 A HA -0.285 4.035 4.320 -0.000 0.000 0.280 326 A C 0.765 178.335 177.584 -0.023 0.000 1.464 326 A CA 1.154 53.179 52.037 -0.020 0.000 0.804 326 A CB -2.290 16.688 19.000 -0.037 0.000 1.020 326 A HN 0.456 nan 8.150 nan 0.000 0.563 327 R N 0.000 120.488 120.500 -0.021 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 -0.020 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