REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ruy_1_J DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETPNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHNTKG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQNL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIIISNAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.298 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 1.063 115.615 114.554 -0.004 0.000 2.907 6 T HA 0.735 5.085 4.350 0.000 0.000 0.292 6 T C -1.109 173.588 174.700 -0.005 0.000 1.043 6 T CA -0.647 61.451 62.100 -0.005 0.000 1.003 6 T CB 1.751 70.615 68.868 -0.006 0.000 1.084 6 T HN 0.228 nan 8.240 nan 0.000 0.483 7 L N 2.318 123.539 121.223 -0.004 0.000 2.441 7 L HA 0.665 5.005 4.340 0.000 0.000 0.270 7 L C -1.234 175.633 176.870 -0.005 0.000 0.973 7 L CA -0.420 54.417 54.840 -0.004 0.000 0.842 7 L CB 0.551 42.610 42.059 -0.001 0.000 1.239 7 L HN 0.828 nan 8.230 nan 0.000 0.406 8 C N 4.600 123.894 119.300 -0.009 0.000 2.397 8 C HA 0.650 5.110 4.460 0.000 0.000 0.343 8 C C 0.176 175.160 174.990 -0.011 0.000 1.188 8 C CA -0.959 58.051 59.018 -0.013 0.000 1.992 8 C CB 1.330 29.055 27.740 -0.026 0.000 2.358 8 C HN 0.695 nan 8.230 nan 0.000 0.518 9 I N 2.090 122.655 120.570 -0.007 0.000 2.382 9 I HA 0.603 4.773 4.170 0.000 0.000 0.286 9 I C 0.598 176.710 176.117 -0.007 0.000 1.002 9 I CA 0.495 61.799 61.300 0.006 0.000 1.135 9 I CB 1.149 39.165 38.000 0.026 0.000 1.288 9 I HN 0.897 nan 8.210 nan 0.000 0.448 10 G N 5.051 113.838 108.800 -0.023 0.000 3.022 10 G HA2 0.714 4.674 3.960 0.000 0.000 0.284 10 G HA3 0.714 4.674 3.960 0.000 0.000 0.284 10 G C -1.816 173.080 174.900 -0.006 0.000 1.375 10 G CA -0.444 44.583 45.100 -0.121 0.000 0.902 10 G HN 0.483 nan 8.290 nan 0.000 0.538 11 Y N -2.177 118.142 120.300 0.033 0.000 2.576 11 Y HA 0.736 5.286 4.550 0.000 0.000 0.346 11 Y C 0.014 175.958 175.900 0.074 0.000 1.018 11 Y CA -1.625 56.510 58.100 0.058 0.000 1.050 11 Y CB 0.629 39.119 38.460 0.051 0.000 1.280 11 Y HN 0.815 nan 8.280 nan 0.000 0.474 12 H N 1.262 120.474 119.070 0.236 0.000 2.895 12 H HA 0.534 5.090 4.556 0.000 0.000 0.371 12 H C -0.778 174.671 175.328 0.201 0.000 1.219 12 H CA 0.891 57.040 56.048 0.169 0.000 1.431 12 H CB 0.463 30.321 29.762 0.161 0.000 1.414 12 H HN 1.084 nan 8.280 nan 0.000 0.617 13 A N 3.011 125.263 122.820 -0.947 0.000 2.597 13 A HA 0.499 4.819 4.320 0.000 0.000 0.292 13 A C -1.316 175.864 177.584 -0.675 0.000 1.057 13 A CA -0.353 51.358 52.037 -0.543 0.000 0.674 13 A CB 1.203 20.087 19.000 -0.194 0.000 1.278 13 A HN 1.082 nan 8.150 nan 0.000 0.416 14 N N -0.538 117.988 118.700 -0.289 0.000 3.449 14 N HA 0.267 5.007 4.740 0.000 0.000 0.312 14 N C -0.415 175.052 175.510 -0.072 0.000 1.557 14 N CA -0.168 52.801 53.050 -0.134 0.000 0.864 14 N CB 0.116 38.599 38.487 -0.006 0.000 1.799 14 N HN 0.440 nan 8.380 nan 0.000 0.554 15 N N -1.023 117.653 118.700 -0.041 0.000 2.362 15 N HA 0.020 4.760 4.740 0.000 0.000 0.204 15 N C -0.342 175.146 175.510 -0.036 0.000 1.166 15 N CA -0.160 52.870 53.050 -0.033 0.000 0.831 15 N CB -0.298 38.177 38.487 -0.019 0.000 1.008 15 N HN 0.522 nan 8.380 nan 0.000 0.472 16 S N 0.452 116.120 115.700 -0.053 0.000 2.568 16 S HA 0.130 4.600 4.470 0.000 0.000 0.282 16 S C 1.011 175.587 174.600 -0.041 0.000 1.338 16 S CA 0.093 58.257 58.200 -0.059 0.000 1.045 16 S CB 0.454 63.593 63.200 -0.100 0.000 0.873 16 S HN 0.485 nan 8.310 nan 0.000 0.516 17 T N 0.548 115.082 114.554 -0.033 0.000 3.040 17 T HA 0.238 4.588 4.350 0.000 0.000 0.266 17 T C -0.230 174.458 174.700 -0.020 0.000 1.005 17 T CA -0.535 61.551 62.100 -0.023 0.000 0.906 17 T CB -0.197 68.660 68.868 -0.019 0.000 1.082 17 T HN 0.514 nan 8.240 nan 0.000 0.531 18 D N 4.067 124.453 120.400 -0.023 0.000 2.525 18 D HA 0.244 4.884 4.640 0.000 0.000 0.235 18 D C 0.525 176.817 176.300 -0.012 0.000 1.137 18 D CA 0.917 54.908 54.000 -0.016 0.000 0.868 18 D CB 0.888 41.678 40.800 -0.016 0.000 1.180 18 D HN 0.546 nan 8.370 nan 0.000 0.465 19 T N -1.823 112.724 114.554 -0.010 0.000 2.900 19 T HA 0.693 5.043 4.350 0.000 0.000 0.295 19 T C -0.225 174.469 174.700 -0.010 0.000 1.044 19 T CA -0.945 61.149 62.100 -0.010 0.000 0.995 19 T CB 1.531 70.391 68.868 -0.012 0.000 1.072 19 T HN 0.253 nan 8.240 nan 0.000 0.473 20 V N -1.371 118.537 119.914 -0.011 0.000 3.114 20 V HA 0.768 4.889 4.120 0.000 0.000 0.308 20 V C -1.566 174.519 176.094 -0.016 0.000 1.168 20 V CA -1.042 61.250 62.300 -0.013 0.000 1.015 20 V CB 2.263 34.080 31.823 -0.009 0.000 1.050 20 V HN 0.961 nan 8.190 nan 0.000 0.433 21 D N 1.672 122.060 120.400 -0.021 0.000 2.272 21 D HA 0.769 5.410 4.640 0.000 0.000 0.247 21 D C -0.111 176.177 176.300 -0.021 0.000 0.990 21 D CA 0.162 54.149 54.000 -0.021 0.000 0.931 21 D CB 2.251 43.036 40.800 -0.025 0.000 1.195 21 D HN 1.104 nan 8.370 nan 0.000 0.477 22 T N -3.562 110.981 114.554 -0.019 0.000 2.865 22 T HA 0.293 4.643 4.350 0.000 0.000 0.294 22 T C 1.192 175.881 174.700 -0.018 0.000 1.119 22 T CA -0.717 61.372 62.100 -0.018 0.000 1.007 22 T CB 0.770 69.628 68.868 -0.017 0.000 1.225 22 T HN -0.025 nan 8.240 nan 0.000 0.515 23 V N 1.096 121.000 119.914 -0.017 0.000 2.282 23 V HA -0.150 3.970 4.120 0.000 0.000 0.249 23 V C 2.478 178.564 176.094 -0.014 0.000 1.057 23 V CA 2.027 64.318 62.300 -0.016 0.000 1.032 23 V CB -1.085 30.730 31.823 -0.014 0.000 0.645 23 V HN 0.763 nan 8.190 nan 0.000 0.447 24 L N -1.216 119.999 121.223 -0.013 0.000 2.307 24 L HA 0.196 4.537 4.340 0.000 0.000 0.211 24 L C 1.044 177.907 176.870 -0.012 0.000 1.099 24 L CA 0.596 55.429 54.840 -0.012 0.000 0.816 24 L CB 0.100 42.152 42.059 -0.012 0.000 0.952 24 L HN 0.408 nan 8.230 nan 0.000 0.455 25 E N 0.332 120.524 120.200 -0.013 0.000 2.308 25 E HA 0.331 4.681 4.350 0.000 0.000 0.275 25 E C -1.177 175.414 176.600 -0.014 0.000 0.890 25 E CA -0.640 55.752 56.400 -0.013 0.000 0.754 25 E CB 1.859 31.552 29.700 -0.012 0.000 1.207 25 E HN -0.051 nan 8.360 nan 0.000 0.426 26 K N 2.092 122.485 120.400 -0.013 0.000 2.123 26 K HA 0.304 4.624 4.320 0.000 0.000 0.248 26 K C -0.409 176.183 176.600 -0.013 0.000 0.969 26 K CA -0.869 55.410 56.287 -0.014 0.000 0.882 26 K CB 0.797 33.288 32.500 -0.015 0.000 1.080 26 K HN 0.642 nan 8.250 nan 0.000 0.441 27 N N 0.596 119.287 118.700 -0.014 0.000 2.641 27 N HA -0.168 4.572 4.740 0.000 0.000 0.267 27 N C -1.691 173.812 175.510 -0.011 0.000 1.087 27 N CA 0.186 53.228 53.050 -0.013 0.000 0.731 27 N CB -0.667 37.812 38.487 -0.012 0.000 0.886 27 N HN 0.267 nan 8.380 nan 0.000 0.547 28 V N 2.031 121.938 119.914 -0.011 0.000 2.347 28 V HA 0.336 4.456 4.120 0.000 0.000 0.280 28 V C 0.715 176.804 176.094 -0.008 0.000 1.021 28 V CA -0.551 61.743 62.300 -0.010 0.000 0.847 28 V CB 1.618 33.434 31.823 -0.011 0.000 0.990 28 V HN 0.420 nan 8.190 nan 0.000 0.444 29 T N 5.306 119.855 114.554 -0.007 0.000 2.870 29 T HA 0.426 4.776 4.350 0.000 0.000 0.300 29 T C 0.024 174.723 174.700 -0.003 0.000 0.989 29 T CA -0.032 62.064 62.100 -0.007 0.000 1.139 29 T CB 1.018 69.880 68.868 -0.009 0.000 0.920 29 T HN 0.388 nan 8.240 nan 0.000 0.537 30 V N 2.840 122.753 119.914 -0.002 0.000 3.019 30 V HA 0.404 4.524 4.120 0.000 0.000 0.317 30 V C 1.611 177.706 176.094 0.002 0.000 1.094 30 V CA -0.687 61.621 62.300 0.014 0.000 1.000 30 V CB 1.967 33.804 31.823 0.025 0.000 1.060 30 V HN 1.057 nan 8.190 nan 0.000 0.443 31 T N -1.379 113.202 114.554 0.045 0.000 2.978 31 T HA 0.097 4.447 4.350 0.000 0.000 0.262 31 T C 0.347 174.824 174.700 -0.373 0.000 1.063 31 T CA 0.903 62.979 62.100 -0.041 0.000 1.140 31 T CB -0.145 68.880 68.868 0.260 0.000 0.886 31 T HN 0.745 nan 8.240 nan 0.000 0.470 32 H N 0.360 119.464 119.070 0.057 0.000 3.038 32 H HA 0.687 5.243 4.556 0.000 0.000 0.362 32 H C -0.828 174.513 175.328 0.022 0.000 1.167 32 H CA -0.562 55.508 56.048 0.036 0.000 1.197 32 H CB 2.100 31.878 29.762 0.026 0.000 1.840 32 H HN 0.397 nan 8.280 nan 0.000 0.540 33 S N 0.496 116.268 115.700 0.120 0.000 2.588 33 S HA 0.704 5.175 4.470 0.000 0.000 0.269 33 S C -1.207 173.427 174.600 0.058 0.000 1.157 33 S CA -0.741 57.501 58.200 0.071 0.000 0.824 33 S CB 1.203 64.427 63.200 0.040 0.000 1.126 33 S HN 0.851 nan 8.310 nan 0.000 0.464 34 V N -0.526 119.415 119.914 0.045 0.000 2.588 34 V HA 0.628 4.748 4.120 0.000 0.000 0.304 34 V C -0.351 175.766 176.094 0.037 0.000 1.042 34 V CA -0.817 61.508 62.300 0.042 0.000 0.877 34 V CB 1.227 33.076 31.823 0.043 0.000 0.996 34 V HN 1.060 nan 8.190 nan 0.000 0.425 35 N N 3.192 121.914 118.700 0.036 0.000 2.458 35 N HA 0.426 5.166 4.740 0.000 0.000 0.270 35 N C 0.365 175.910 175.510 0.058 0.000 1.102 35 N CA -0.654 52.417 53.050 0.035 0.000 0.967 35 N CB 1.282 39.786 38.487 0.028 0.000 1.078 35 N HN 0.838 nan 8.380 nan 0.000 0.471 36 L N 2.930 124.198 121.223 0.075 0.000 2.616 36 L HA 0.206 4.546 4.340 0.000 0.000 0.229 36 L C 0.051 177.049 176.870 0.213 0.000 1.110 36 L CA -0.052 54.882 54.840 0.158 0.000 0.884 36 L CB 0.201 42.388 42.059 0.213 0.000 1.115 36 L HN 0.529 nan 8.230 nan 0.000 0.481 37 L N 1.110 122.400 121.223 0.113 0.000 2.265 37 L HA 0.345 4.686 4.340 0.000 0.000 0.289 37 L C -0.020 176.904 176.870 0.091 0.000 1.033 37 L CA -0.250 54.654 54.840 0.108 0.000 0.814 37 L CB 1.002 43.071 42.059 0.017 0.000 1.203 37 L HN -0.097 nan 8.230 nan 0.000 0.423 38 E N 3.077 123.346 120.200 0.114 0.000 2.259 38 E HA 0.271 4.622 4.350 0.000 0.000 0.281 38 E C -0.569 176.090 176.600 0.098 0.000 1.027 38 E CA -0.037 56.418 56.400 0.092 0.000 0.838 38 E CB 0.859 30.615 29.700 0.093 0.000 1.066 38 E HN 0.615 nan 8.360 nan 0.000 0.401 39 D N 1.880 122.328 120.400 0.079 0.000 2.692 39 D HA 0.144 4.784 4.640 0.000 0.000 0.290 39 D C -0.872 175.471 176.300 0.072 0.000 1.455 39 D CA -0.435 53.618 54.000 0.088 0.000 0.796 39 D CB -0.169 40.666 40.800 0.058 0.000 1.131 39 D HN 0.105 nan 8.370 nan 0.000 0.467 40 S N 0.007 115.748 115.700 0.068 0.000 2.536 40 S HA 0.658 5.129 4.470 0.000 0.000 0.287 40 S C -1.004 173.637 174.600 0.069 0.000 1.101 40 S CA -0.753 57.449 58.200 0.004 0.000 0.950 40 S CB 1.474 64.661 63.200 -0.022 0.000 1.056 40 S HN 0.593 nan 8.310 nan 0.000 0.481 41 H N -0.445 118.643 119.070 0.029 0.000 2.985 41 H HA 0.617 5.174 4.556 0.000 0.000 0.360 41 H C -0.556 174.776 175.328 0.007 0.000 1.221 41 H CA -1.149 54.915 56.048 0.027 0.000 1.121 41 H CB 0.600 30.393 29.762 0.051 0.000 1.854 41 H HN 0.616 nan 8.280 nan 0.000 0.551 45 K N 0.365 120.804 120.400 0.065 0.000 2.426 45 K HA 0.598 4.918 4.320 0.000 0.000 0.251 45 K C -0.774 175.859 176.600 0.055 0.000 0.941 45 K CA -0.875 55.425 56.287 0.021 0.000 0.808 45 K CB 2.659 35.111 32.500 -0.080 0.000 1.265 45 K HN -0.008 nan 8.250 nan 0.000 0.432 46 L N 2.768 124.043 121.223 0.086 0.000 2.268 46 L HA 0.325 4.665 4.340 0.000 0.000 0.289 46 L C -0.347 176.619 176.870 0.160 0.000 1.064 46 L CA -0.689 54.232 54.840 0.135 0.000 0.824 46 L CB 0.453 42.597 42.059 0.142 0.000 1.202 46 L HN 0.627 nan 8.230 nan 0.000 0.433 47 c N 2.351 121.055 118.600 0.173 0.000 2.547 47 c HA 0.617 5.188 4.570 0.000 0.000 0.411 47 c C 0.897 175.102 174.090 0.192 0.000 1.424 47 c CA -0.817 55.602 56.329 0.150 0.000 1.848 47 c CB 1.787 44.362 42.510 0.108 0.000 2.062 47 c HN 0.861 nan 8.230 nan 0.000 0.504 48 R N 0.423 120.997 120.500 0.123 0.000 2.601 48 R HA 0.553 4.893 4.340 0.000 0.000 0.220 48 R C 1.087 177.462 176.300 0.126 0.000 1.329 48 R CA 0.193 56.360 56.100 0.112 0.000 1.043 48 R CB -0.817 29.506 30.300 0.038 0.000 1.807 48 R HN 0.929 nan 8.270 nan 0.000 0.537 49 G N -0.409 108.410 108.800 0.031 0.000 2.435 49 G HA2 -0.220 3.741 3.960 0.000 0.000 0.341 49 G HA3 -0.220 3.741 3.960 0.000 0.000 0.341 49 G C 1.016 175.919 174.900 0.005 0.000 0.816 49 G CA 1.293 46.400 45.100 0.011 0.000 0.790 49 G HN 1.329 nan 8.290 nan 0.000 0.503 50 G N -1.718 107.089 108.800 0.013 0.000 2.203 50 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 50 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 50 G C 0.243 175.141 174.900 -0.003 0.000 1.012 50 G CA 0.582 45.686 45.100 0.007 0.000 0.749 50 G HN 1.085 nan 8.290 nan 0.000 0.512 51 I N 0.310 120.879 120.570 -0.002 0.000 2.465 51 I HA 0.629 4.800 4.170 0.000 0.000 0.291 51 I C 0.720 176.819 176.117 -0.030 0.000 1.014 51 I CA -0.879 60.408 61.300 -0.022 0.000 1.093 51 I CB 1.974 39.949 38.000 -0.042 0.000 1.267 51 I HN 0.226 nan 8.210 nan 0.000 0.431 52 A N 8.182 130.973 122.820 -0.049 0.000 2.425 52 A HA 0.539 4.859 4.320 0.000 0.000 0.242 52 A C -2.391 175.082 177.584 -0.184 0.000 1.077 52 A CA -0.918 51.063 52.037 -0.094 0.000 0.781 52 A CB -0.323 18.630 19.000 -0.079 0.000 1.020 52 A HN 0.446 nan 8.150 nan 0.000 0.494 53 P HA 0.309 nan 4.420 nan 0.000 0.282 53 P C -0.887 176.173 177.300 -0.400 0.000 1.259 53 P CA -0.508 62.194 63.100 -0.663 0.000 0.826 53 P CB 1.010 31.847 31.700 -1.438 0.000 1.064 54 L N 2.148 123.122 121.223 -0.416 0.000 2.295 54 L HA 0.281 4.621 4.340 0.000 0.000 0.288 54 L C 0.095 176.677 176.870 -0.479 0.000 1.079 54 L CA -0.140 54.413 54.840 -0.478 0.000 0.830 54 L CB 0.004 41.569 42.059 -0.822 0.000 1.200 54 L HN 0.216 nan 8.230 nan 0.000 0.438 55 Q N 4.262 123.848 119.800 -0.356 0.000 2.406 55 Q HA 0.268 4.609 4.340 0.000 0.000 0.242 55 Q C 0.205 176.029 176.000 -0.294 0.000 1.036 55 Q CA 0.311 55.949 55.803 -0.275 0.000 0.904 55 Q CB 0.679 29.307 28.738 -0.183 0.000 1.244 55 Q HN 0.868 nan 8.270 nan 0.000 0.478 56 L N 2.732 123.759 121.223 -0.327 0.000 2.362 56 L HA 0.051 4.391 4.340 0.000 0.000 0.219 56 L C 1.502 178.268 176.870 -0.174 0.000 1.134 56 L CA 0.632 55.289 54.840 -0.304 0.000 0.807 56 L CB -0.828 41.051 42.059 -0.301 0.000 0.927 56 L HN 0.981 nan 8.230 nan 0.000 0.447 57 G N 1.793 110.509 108.800 -0.140 0.000 2.634 57 G HA2 -0.441 3.519 3.960 0.000 0.000 0.318 57 G HA3 -0.441 3.519 3.960 0.000 0.000 0.318 57 G C 0.983 175.844 174.900 -0.065 0.000 1.207 57 G CA 0.721 45.768 45.100 -0.088 0.000 0.987 57 G HN 0.374 nan 8.290 nan 0.000 0.547 58 K N 0.996 121.368 120.400 -0.046 0.000 2.525 58 K HA 0.197 4.517 4.320 0.000 0.000 0.192 58 K C 0.920 177.505 176.600 -0.024 0.000 1.029 58 K CA 1.117 57.386 56.287 -0.029 0.000 1.029 58 K CB -0.816 31.675 32.500 -0.016 0.000 0.814 58 K HN 0.543 nan 8.250 nan 0.000 0.503 59 c N 2.211 120.789 118.600 -0.036 0.000 2.349 59 c HA 0.465 5.035 4.570 0.000 0.000 0.361 59 c C 0.264 174.334 174.090 -0.033 0.000 1.189 59 c CA -0.901 55.417 56.329 -0.019 0.000 2.155 59 c CB 1.039 43.549 42.510 -0.001 0.000 2.336 59 c HN 0.674 nan 8.230 nan 0.000 0.540 60 N N -0.507 118.192 118.700 -0.002 0.000 2.545 60 N HA 0.506 5.246 4.740 0.000 0.000 0.289 60 N C 0.174 175.723 175.510 0.064 0.000 1.279 60 N CA -0.822 52.230 53.050 0.004 0.000 0.824 60 N CB 0.156 38.653 38.487 0.016 0.000 1.395 60 N HN 0.325 nan 8.380 nan 0.000 0.526 61 I N 0.171 120.791 120.570 0.083 0.000 2.145 61 I HA -0.300 3.870 4.170 0.000 0.000 0.244 61 I C 2.349 178.542 176.117 0.127 0.000 1.075 61 I CA 2.214 63.608 61.300 0.156 0.000 1.332 61 I CB -0.902 37.100 38.000 0.004 0.000 1.033 61 I HN 0.810 nan 8.210 nan 0.000 0.410 62 A N 0.293 123.161 122.820 0.081 0.000 1.865 62 A HA -0.170 4.150 4.320 0.000 0.000 0.217 62 A C 2.525 180.108 177.584 -0.002 0.000 1.191 62 A CA 2.101 54.109 52.037 -0.048 0.000 0.623 62 A CB -1.650 17.147 19.000 -0.338 0.000 0.826 62 A HN 0.466 nan 8.150 nan 0.000 0.444 63 G N -1.785 107.031 108.800 0.027 0.000 2.422 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 63 G C 1.354 176.336 174.900 0.136 0.000 1.146 63 G CA 1.207 46.349 45.100 0.070 0.000 0.769 63 G HN 0.701 nan 8.290 nan 0.000 0.547 64 W N 1.315 122.574 121.300 -0.069 0.000 2.380 64 W HA 0.067 4.727 4.660 0.000 0.000 0.317 64 W C 2.278 178.759 176.519 -0.064 0.000 1.196 64 W CA 1.129 58.427 57.345 -0.078 0.000 1.307 64 W CB -0.722 28.653 29.460 -0.143 0.000 1.157 64 W HN 0.123 nan 8.180 nan 0.000 0.483 65 L N 0.253 121.288 121.223 -0.314 0.000 2.056 65 L HA -0.214 4.126 4.340 0.000 0.000 0.207 65 L C 2.546 179.322 176.870 -0.156 0.000 1.078 65 L CA 1.212 55.745 54.840 -0.511 0.000 0.749 65 L CB -0.998 40.776 42.059 -0.475 0.000 0.901 65 L HN 0.047 nan 8.230 nan 0.000 0.433 66 L N -0.438 120.707 121.223 -0.131 0.000 2.240 66 L HA 0.038 4.378 4.340 0.000 0.000 0.211 66 L C 1.241 178.073 176.870 -0.064 0.000 1.106 66 L CA 0.771 55.474 54.840 -0.228 0.000 0.793 66 L CB -0.554 41.131 42.059 -0.623 0.000 0.927 66 L HN 0.534 nan 8.230 nan 0.000 0.446 67 G N 1.157 109.980 108.800 0.037 0.000 2.270 67 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 67 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 67 G C 0.031 175.022 174.900 0.153 0.000 1.079 67 G CA -0.153 45.003 45.100 0.094 0.000 0.807 67 G HN 0.358 nan 8.290 nan 0.000 0.492 68 N N 0.445 119.258 118.700 0.187 0.000 2.356 68 N HA 0.074 4.814 4.740 0.000 0.000 0.252 68 N C -0.473 175.073 175.510 0.060 0.000 1.241 68 N CA -0.360 52.775 53.050 0.142 0.000 0.861 68 N CB 0.988 39.548 38.487 0.122 0.000 1.075 68 N HN 0.096 nan 8.380 nan 0.000 0.461 69 P HA -0.084 nan 4.420 nan 0.000 0.221 69 P C 0.278 177.662 177.300 0.140 0.000 1.145 69 P CA 1.137 64.265 63.100 0.046 0.000 0.795 69 P CB 0.264 32.018 31.700 0.090 0.000 0.775 70 E N -1.762 118.505 120.200 0.111 0.000 2.476 70 E HA 0.056 4.407 4.350 0.000 0.000 0.191 70 E C 0.323 176.972 176.600 0.082 0.000 1.064 70 E CA 0.277 56.742 56.400 0.109 0.000 0.866 70 E CB -0.417 29.324 29.700 0.068 0.000 0.952 70 E HN 0.297 nan 8.360 nan 0.000 0.492 71 c N 0.495 119.142 118.600 0.079 0.000 3.115 71 c HA 0.213 4.783 4.570 0.000 0.000 0.277 71 c C 1.464 175.597 174.090 0.071 0.000 1.460 71 c CA -0.879 55.492 56.329 0.070 0.000 1.789 71 c CB -0.334 42.232 42.510 0.094 0.000 2.674 71 c HN 0.193 nan 8.230 nan 0.000 0.582 72 D N 1.751 122.189 120.400 0.063 0.000 2.190 72 D HA -0.132 4.508 4.640 0.000 0.000 0.200 72 D C 1.984 178.313 176.300 0.048 0.000 0.992 72 D CA 1.134 55.158 54.000 0.041 0.000 0.854 72 D CB -0.120 40.698 40.800 0.030 0.000 0.936 72 D HN 0.474 nan 8.370 nan 0.000 0.462 73 L N -0.023 121.227 121.223 0.045 0.000 2.081 73 L HA -0.192 4.148 4.340 0.000 0.000 0.212 73 L C 2.151 179.034 176.870 0.021 0.000 1.080 73 L CA 0.848 55.703 54.840 0.025 0.000 0.754 73 L CB -0.266 41.794 42.059 0.003 0.000 0.893 73 L HN 0.130 nan 8.230 nan 0.000 0.433 74 L N -1.217 120.026 121.223 0.033 0.000 2.492 74 L HA -0.110 4.230 4.340 0.000 0.000 0.223 74 L C 2.299 179.271 176.870 0.170 0.000 1.132 74 L CA 0.083 54.952 54.840 0.049 0.000 0.850 74 L CB -0.324 41.745 42.059 0.016 0.000 0.966 74 L HN 0.239 nan 8.230 nan 0.000 0.454 75 L N 0.244 121.550 121.223 0.140 0.000 2.089 75 L HA -0.238 4.102 4.340 0.000 0.000 0.213 75 L C 2.571 179.536 176.870 0.157 0.000 1.079 75 L CA 2.133 57.053 54.840 0.134 0.000 0.758 75 L CB -0.935 41.148 42.059 0.039 0.000 0.891 75 L HN 0.485 nan 8.230 nan 0.000 0.433 76 T N -4.184 110.445 114.554 0.125 0.000 3.129 76 T HA 0.174 4.524 4.350 0.000 0.000 0.251 76 T C 0.513 175.309 174.700 0.160 0.000 1.117 76 T CA -0.264 61.913 62.100 0.128 0.000 1.034 76 T CB -0.295 68.621 68.868 0.080 0.000 0.968 76 T HN -0.039 nan 8.240 nan 0.000 0.526 77 V N 3.017 123.044 119.914 0.190 0.000 2.498 77 V HA 0.488 4.609 4.120 0.000 0.000 0.279 77 V C 0.930 177.199 176.094 0.292 0.000 1.048 77 V CA 0.083 62.490 62.300 0.178 0.000 0.967 77 V CB 1.256 33.126 31.823 0.079 0.000 0.988 77 V HN 0.654 nan 8.190 nan 0.000 0.473 78 S N 0.929 116.754 115.700 0.209 0.000 2.911 78 S HA 0.273 4.743 4.470 0.000 0.000 0.261 78 S C 0.141 174.675 174.600 -0.109 0.000 1.021 78 S CA 0.177 58.437 58.200 0.101 0.000 1.222 78 S CB 0.384 63.751 63.200 0.279 0.000 1.171 78 S HN 0.993 nan 8.310 nan 0.000 0.669 79 S N 0.462 116.160 115.700 -0.003 0.000 2.533 79 S HA 0.840 5.310 4.470 0.000 0.000 0.271 79 S C -1.376 173.198 174.600 -0.043 0.000 1.143 79 S CA -0.854 57.161 58.200 -0.308 0.000 0.891 79 S CB 0.908 63.973 63.200 -0.226 0.000 1.105 79 S HN 1.001 nan 8.310 nan 0.000 0.468 80 W N 0.507 121.710 121.300 -0.162 0.000 3.066 80 W HA 0.662 5.322 4.660 0.000 0.000 0.330 80 W C 0.375 176.814 176.519 -0.133 0.000 1.253 80 W CA -0.313 56.920 57.345 -0.187 0.000 1.187 80 W CB 0.444 29.748 29.460 -0.259 0.000 1.434 80 W HN 0.713 nan 8.180 nan 0.000 0.572 81 S N -0.168 115.556 115.700 0.040 0.000 2.478 81 S HA 0.309 4.780 4.470 0.000 0.000 0.222 81 S C -0.187 174.606 174.600 0.322 0.000 1.008 81 S CA 1.069 59.325 58.200 0.094 0.000 0.928 81 S CB -0.492 62.781 63.200 0.122 0.000 0.781 81 S HN 1.022 nan 8.310 nan 0.000 0.518 82 Y N -1.774 118.676 120.300 0.250 0.000 2.661 82 Y HA 0.602 5.152 4.550 0.000 0.000 0.339 82 Y C -1.661 174.256 175.900 0.027 0.000 1.186 82 Y CA -1.829 56.378 58.100 0.179 0.000 1.137 82 Y CB 0.195 38.677 38.460 0.036 0.000 1.354 82 Y HN -0.029 nan 8.280 nan 0.000 0.469 83 I N 3.001 123.580 120.570 0.015 0.000 2.385 83 I HA 0.579 4.749 4.170 0.000 0.000 0.294 83 I C -0.717 175.323 176.117 -0.129 0.000 0.988 83 I CA -1.307 59.816 61.300 -0.295 0.000 1.265 83 I CB 1.630 39.376 38.000 -0.422 0.000 1.388 83 I HN 0.491 nan 8.210 nan 0.000 0.480 84 V N 5.941 125.722 119.914 -0.221 0.000 2.444 84 V HA 0.345 4.465 4.120 0.000 0.000 0.294 84 V C -0.182 175.818 176.094 -0.157 0.000 1.022 84 V CA -0.650 61.579 62.300 -0.119 0.000 0.850 84 V CB 1.567 33.342 31.823 -0.080 0.000 0.992 84 V HN 0.701 nan 8.190 nan 0.000 0.426 85 E N 2.069 122.200 120.200 -0.114 0.000 2.212 85 E HA 0.680 5.030 4.350 0.000 0.000 0.270 85 E C -0.311 176.247 176.600 -0.071 0.000 0.956 85 E CA -0.473 55.866 56.400 -0.102 0.000 0.825 85 E CB 2.449 32.096 29.700 -0.087 0.000 1.167 85 E HN 0.837 nan 8.360 nan 0.000 0.400 86 T N -1.751 112.768 114.554 -0.059 0.000 2.905 86 T HA 0.368 4.718 4.350 0.000 0.000 0.283 86 T C -2.258 172.426 174.700 -0.028 0.000 1.031 86 T CA -1.936 60.140 62.100 -0.039 0.000 1.002 86 T CB 1.479 70.325 68.868 -0.036 0.000 1.200 86 T HN 0.063 nan 8.240 nan 0.000 0.560 87 P HA 0.166 nan 4.420 nan 0.000 0.234 87 P C 0.106 177.400 177.300 -0.010 0.000 1.167 87 P CA 0.629 63.723 63.100 -0.010 0.000 0.763 87 P CB -0.183 31.516 31.700 -0.002 0.000 0.835 88 N N -1.736 116.955 118.700 -0.015 0.000 2.401 88 N HA 0.116 4.857 4.740 0.000 0.000 0.264 88 N C -0.574 174.924 175.510 -0.019 0.000 1.238 88 N CA -0.071 52.971 53.050 -0.014 0.000 0.889 88 N CB 0.320 38.800 38.487 -0.012 0.000 1.196 88 N HN -0.180 nan 8.380 nan 0.000 0.511 89 S N 0.893 116.579 115.700 -0.023 0.000 3.729 89 S HA 0.108 4.578 4.470 0.000 0.000 0.235 89 S C 0.091 174.680 174.600 -0.017 0.000 1.367 89 S CA -0.414 57.770 58.200 -0.027 0.000 0.907 89 S CB 0.202 63.379 63.200 -0.039 0.000 1.471 89 S HN 0.264 nan 8.310 nan 0.000 0.476 90 D N 1.423 121.816 120.400 -0.013 0.000 2.423 90 D HA 0.014 4.655 4.640 0.000 0.000 0.212 90 D C 0.006 176.303 176.300 -0.006 0.000 1.060 90 D CA 0.167 54.161 54.000 -0.009 0.000 0.872 90 D CB 0.047 40.843 40.800 -0.006 0.000 1.012 90 D HN 0.484 nan 8.370 nan 0.000 0.503 91 N N 1.032 119.732 118.700 -0.000 0.000 2.402 91 N HA 0.285 5.025 4.740 0.000 0.000 0.259 91 N C 0.548 176.067 175.510 0.015 0.000 1.167 91 N CA -0.375 52.682 53.050 0.012 0.000 0.949 91 N CB 1.319 39.818 38.487 0.021 0.000 1.212 91 N HN 0.073 nan 8.380 nan 0.000 0.493 92 G N 0.801 109.605 108.800 0.007 0.000 2.665 92 G HA2 0.045 4.005 3.960 0.000 0.000 0.204 92 G HA3 0.045 4.005 3.960 0.000 0.000 0.204 92 G C -0.200 174.708 174.900 0.014 0.000 1.883 92 G CA -0.255 44.833 45.100 -0.019 0.000 0.734 92 G HN 0.418 nan 8.290 nan 0.000 0.811 93 T N 0.293 114.833 114.554 -0.023 0.000 2.863 93 T HA 0.302 4.652 4.350 0.000 0.000 0.299 93 T C 1.525 176.326 174.700 0.167 0.000 0.973 93 T CA 0.104 62.228 62.100 0.041 0.000 0.994 93 T CB 0.198 69.033 68.868 -0.055 0.000 0.961 93 T HN 0.727 nan 8.240 nan 0.000 0.552 94 c N 1.834 120.543 118.600 0.181 0.000 2.419 94 c HA 0.114 4.684 4.570 0.000 0.000 0.281 94 c C 1.092 175.256 174.090 0.124 0.000 1.336 94 c CA -0.743 55.628 56.329 0.070 0.000 1.770 94 c CB -1.783 40.695 42.510 -0.054 0.000 1.929 94 c HN 0.828 nan 8.230 nan 0.000 0.509 95 Y N 4.439 124.846 120.300 0.179 0.000 2.367 95 Y HA 0.408 4.958 4.550 0.000 0.000 0.342 95 Y C -1.953 174.109 175.900 0.269 0.000 0.979 95 Y CA -2.944 55.295 58.100 0.231 0.000 1.161 95 Y CB 0.828 39.472 38.460 0.307 0.000 1.155 95 Y HN 0.128 nan 8.280 nan 0.000 0.503 96 P HA 0.144 nan 4.420 nan 0.000 0.261 96 P C -0.159 177.356 177.300 0.359 0.000 1.173 96 P CA 0.748 64.001 63.100 0.256 0.000 0.760 96 P CB 0.868 32.632 31.700 0.107 0.000 0.783 97 G N 1.643 110.603 108.800 0.267 0.000 2.322 97 G HA2 0.253 4.213 3.960 0.000 0.000 0.295 97 G HA3 0.253 4.213 3.960 0.000 0.000 0.295 97 G C -2.119 172.871 174.900 0.149 0.000 1.369 97 G CA -0.602 44.604 45.100 0.176 0.000 0.821 97 G HN 0.519 nan 8.290 nan 0.000 0.536 98 D N -0.578 119.852 120.400 0.050 0.000 2.198 98 D HA 0.530 5.171 4.640 0.000 0.000 0.245 98 D C -0.997 175.338 176.300 0.058 0.000 1.079 98 D CA -0.510 53.520 54.000 0.050 0.000 0.854 98 D CB 1.158 41.957 40.800 -0.002 0.000 1.148 98 D HN 0.229 nan 8.370 nan 0.000 0.456 99 F N 5.679 125.615 119.950 -0.024 0.000 2.303 99 F HA 0.284 4.811 4.527 0.000 0.000 0.368 99 F C -0.049 175.748 175.800 -0.005 0.000 1.105 99 F CA -1.228 56.757 58.000 -0.024 0.000 1.153 99 F CB 0.351 39.256 39.000 -0.159 0.000 1.362 99 F HN 0.196 nan 8.300 nan 0.000 0.511 100 I N 5.457 126.075 120.570 0.079 0.000 2.710 100 I HA -0.061 4.109 4.170 0.000 0.000 0.286 100 I C 0.656 177.025 176.117 0.421 0.000 1.181 100 I CA 0.119 61.496 61.300 0.128 0.000 1.430 100 I CB -0.197 37.739 38.000 -0.107 0.000 1.367 100 I HN 0.635 nan 8.210 nan 0.000 0.577 101 D N 4.253 124.867 120.400 0.356 0.000 2.686 101 D HA -0.298 4.342 4.640 0.000 0.000 0.235 101 D C 0.919 177.574 176.300 0.591 0.000 1.160 101 D CA 0.702 54.963 54.000 0.435 0.000 0.645 101 D CB -1.062 39.981 40.800 0.404 0.000 1.039 101 D HN 0.718 nan 8.370 nan 0.000 0.423 102 Y N 0.839 121.291 120.300 0.254 0.000 2.163 102 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 102 Y C 2.038 177.858 175.900 -0.133 0.000 1.136 102 Y CA 2.167 60.218 58.100 -0.082 0.000 1.147 102 Y CB 0.071 38.356 38.460 -0.291 0.000 0.987 102 Y HN -0.042 nan 8.280 nan 0.000 0.509 103 E N 0.420 120.529 120.200 -0.152 0.000 2.085 103 E HA -0.191 4.159 4.350 0.000 0.000 0.194 103 E C 2.095 178.592 176.600 -0.171 0.000 0.994 103 E CA 1.554 57.812 56.400 -0.236 0.000 0.801 103 E CB -0.274 29.391 29.700 -0.058 0.000 0.743 103 E HN 0.447 nan 8.360 nan 0.000 0.453 104 E N 0.093 120.298 120.200 0.009 0.000 2.085 104 E HA -0.176 4.174 4.350 0.000 0.000 0.194 104 E C 2.087 178.662 176.600 -0.042 0.000 0.994 104 E CA 0.653 57.114 56.400 0.101 0.000 0.801 104 E CB -0.339 29.566 29.700 0.341 0.000 0.743 104 E HN 0.188 nan 8.360 nan 0.000 0.453 105 L N 1.420 122.488 121.223 -0.258 0.000 2.046 105 L HA -0.156 4.184 4.340 0.000 0.000 0.208 105 L C 2.246 178.812 176.870 -0.507 0.000 1.077 105 L CA 1.678 56.061 54.840 -0.762 0.000 0.747 105 L CB -0.311 41.049 42.059 -1.165 0.000 0.896 105 L HN -0.046 nan 8.230 nan 0.000 0.432 106 R N -0.575 119.619 120.500 -0.511 0.000 2.091 106 R HA -0.217 4.123 4.340 0.000 0.000 0.238 106 R C 2.217 178.384 176.300 -0.221 0.000 1.136 106 R CA 1.530 57.387 56.100 -0.405 0.000 0.959 106 R CB -0.394 29.613 30.300 -0.488 0.000 0.856 106 R HN 0.389 nan 8.270 nan 0.000 0.437 107 E N 0.655 120.752 120.200 -0.171 0.000 2.077 107 E HA -0.198 4.152 4.350 0.000 0.000 0.193 107 E C 2.008 178.580 176.600 -0.047 0.000 0.989 107 E CA 1.366 57.719 56.400 -0.078 0.000 0.800 107 E CB 0.059 29.738 29.700 -0.035 0.000 0.746 107 E HN 0.174 nan 8.360 nan 0.000 0.452 108 Q N -0.277 119.480 119.800 -0.072 0.000 2.050 108 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 108 Q C 2.055 178.049 176.000 -0.010 0.000 0.980 108 Q CA 0.861 56.645 55.803 -0.032 0.000 0.840 108 Q CB -0.352 28.334 28.738 -0.087 0.000 0.898 108 Q HN 0.336 nan 8.270 nan 0.000 0.424 109 L N 0.786 121.978 121.223 -0.050 0.000 2.265 109 L HA -0.083 4.257 4.340 0.000 0.000 0.215 109 L C 2.091 179.037 176.870 0.126 0.000 1.117 109 L CA 1.181 56.054 54.840 0.055 0.000 0.782 109 L CB -1.130 40.942 42.059 0.021 0.000 0.914 109 L HN 0.126 nan 8.230 nan 0.000 0.441 110 S N -0.068 115.666 115.700 0.057 0.000 2.469 110 S HA -0.088 4.382 4.470 0.000 0.000 0.238 110 S C 1.599 176.256 174.600 0.094 0.000 0.998 110 S CA 1.194 59.438 58.200 0.072 0.000 0.957 110 S CB -0.044 63.168 63.200 0.021 0.000 0.764 110 S HN 0.642 nan 8.310 nan 0.000 0.514 111 S N -0.204 115.550 115.700 0.090 0.000 2.663 111 S HA 0.333 4.803 4.470 0.000 0.000 0.243 111 S C -0.074 174.572 174.600 0.076 0.000 1.009 111 S CA -0.544 57.699 58.200 0.071 0.000 0.988 111 S CB 0.353 63.584 63.200 0.052 0.000 0.896 111 S HN 0.065 nan 8.310 nan 0.000 0.502 112 V N 3.486 123.481 119.914 0.136 0.000 2.350 112 V HA 0.392 4.513 4.120 0.000 0.000 0.276 112 V C 1.172 177.243 176.094 -0.037 0.000 1.028 112 V CA -0.046 62.327 62.300 0.122 0.000 0.860 112 V CB 1.096 33.092 31.823 0.288 0.000 0.990 112 V HN 0.592 nan 8.190 nan 0.000 0.453 113 S N 2.443 117.968 115.700 -0.292 0.000 2.524 113 S HA 0.219 4.690 4.470 0.000 0.000 0.216 113 S C 0.606 174.482 174.600 -1.206 0.000 0.987 113 S CA 0.341 58.146 58.200 -0.659 0.000 0.909 113 S CB 0.132 63.115 63.200 -0.362 0.000 0.781 113 S HN 1.147 nan 8.310 nan 0.000 0.521 114 S N 0.020 115.176 115.700 -0.907 0.000 2.645 114 S HA 0.668 5.138 4.470 0.000 0.000 0.268 114 S C -1.357 173.100 174.600 -0.238 0.000 1.110 114 S CA -1.002 56.662 58.200 -0.893 0.000 0.823 114 S CB 0.409 63.295 63.200 -0.523 0.000 1.091 114 S HN 0.898 nan 8.310 nan 0.000 0.466 115 F N -0.884 119.101 119.950 0.059 0.000 2.745 115 F HA 0.917 5.445 4.527 0.000 0.000 0.316 115 F C -1.242 174.691 175.800 0.221 0.000 1.155 115 F CA -1.440 56.675 58.000 0.192 0.000 0.937 115 F CB 0.631 39.826 39.000 0.325 0.000 1.361 115 F HN 0.614 nan 8.300 nan 0.000 0.472 116 E N 1.117 121.675 120.200 0.597 0.000 2.149 116 E HA 0.331 4.681 4.350 0.000 0.000 0.255 116 E C -0.758 176.056 176.600 0.358 0.000 0.888 116 E CA -0.628 56.021 56.400 0.415 0.000 0.742 116 E CB 1.374 31.215 29.700 0.234 0.000 1.164 116 E HN 0.587 nan 8.360 nan 0.000 0.422 117 R N 3.826 124.502 120.500 0.294 0.000 2.491 117 R HA 0.382 4.722 4.340 0.000 0.000 0.283 117 R C -0.869 175.529 176.300 0.163 0.000 1.072 117 R CA -0.036 56.051 56.100 -0.021 0.000 1.048 117 R CB 0.319 30.595 30.300 -0.040 0.000 0.983 117 R HN 0.477 nan 8.270 nan 0.000 0.450 118 F N -0.263 119.590 119.950 -0.162 0.000 2.645 118 F HA 0.314 4.842 4.527 0.000 0.000 0.310 118 F C -1.077 174.591 175.800 -0.220 0.000 1.102 118 F CA -1.221 56.721 58.000 -0.096 0.000 0.952 118 F CB 1.449 40.374 39.000 -0.126 0.000 1.326 118 F HN 0.454 nan 8.300 nan 0.000 0.456 119 E N 3.222 123.264 120.200 -0.262 0.000 1.861 119 E HA 0.178 4.528 4.350 0.000 0.000 0.263 119 E C 1.063 177.349 176.600 -0.524 0.000 1.137 119 E CA -0.231 55.738 56.400 -0.719 0.000 0.944 119 E CB 0.423 29.731 29.700 -0.652 0.000 1.092 119 E HN 0.831 nan 8.360 nan 0.000 0.420 120 I N 3.530 123.558 120.570 -0.904 0.000 2.194 120 I HA -0.232 3.938 4.170 0.000 0.000 0.246 120 I C -0.072 175.608 176.117 -0.730 0.000 1.093 120 I CA 1.417 62.160 61.300 -0.928 0.000 1.355 120 I CB 0.222 37.395 38.000 -1.379 0.000 1.046 120 I HN 0.381 nan 8.210 nan 0.000 0.413 121 F N 1.226 120.976 119.950 -0.332 0.000 2.691 121 F HA 0.397 4.924 4.527 0.000 0.000 0.371 121 F C -2.313 173.353 175.800 -0.223 0.000 1.159 121 F CA -2.270 55.584 58.000 -0.243 0.000 1.174 121 F CB 0.723 39.654 39.000 -0.116 0.000 1.419 121 F HN -0.169 nan 8.300 nan 0.000 0.514 122 P HA -0.095 nan 4.420 nan 0.000 0.261 122 P C 0.761 178.048 177.300 -0.021 0.000 1.173 122 P CA 0.335 63.382 63.100 -0.087 0.000 0.760 122 P CB 0.885 32.539 31.700 -0.077 0.000 0.783 123 K N 2.843 123.263 120.400 0.033 0.000 2.026 123 K HA -0.145 4.176 4.320 0.000 0.000 0.208 123 K C 1.294 177.965 176.600 0.118 0.000 1.048 123 K CA 2.056 58.429 56.287 0.143 0.000 0.929 123 K CB -0.394 32.178 32.500 0.119 0.000 0.713 123 K HN 0.522 nan 8.250 nan 0.000 0.439 124 T N -1.919 112.664 114.554 0.048 0.000 3.252 124 T HA 0.072 4.422 4.350 0.000 0.000 0.250 124 T C 1.005 175.702 174.700 -0.005 0.000 1.123 124 T CA 0.565 62.684 62.100 0.032 0.000 1.006 124 T CB 0.101 68.984 68.868 0.024 0.000 0.992 124 T HN 0.287 nan 8.240 nan 0.000 0.547 125 S N -1.543 114.125 115.700 -0.052 0.000 2.615 125 S HA 0.198 4.668 4.470 0.000 0.000 0.277 125 S C 1.401 175.870 174.600 -0.220 0.000 1.068 125 S CA -0.116 58.025 58.200 -0.099 0.000 1.315 125 S CB -0.121 63.032 63.200 -0.078 0.000 1.193 125 S HN 0.284 nan 8.310 nan 0.000 0.656 126 S N 0.637 116.091 115.700 -0.410 0.000 2.501 126 S HA 0.235 4.705 4.470 0.000 0.000 0.220 126 S C -0.428 173.485 174.600 -1.144 0.000 0.997 126 S CA -0.140 57.526 58.200 -0.890 0.000 0.919 126 S CB -0.319 62.120 63.200 -1.268 0.000 0.778 126 S HN 0.773 nan 8.310 nan 0.000 0.523 127 W N 1.331 122.588 121.300 -0.072 0.000 1.759 127 W HA 0.420 5.081 4.660 0.001 0.000 0.291 127 W C -2.501 174.011 176.519 -0.012 0.000 0.855 127 W CA -1.807 55.510 57.345 -0.047 0.000 2.167 127 W CB -0.094 29.323 29.460 -0.071 0.000 2.351 127 W HN 0.037 nan 8.180 nan 0.000 0.423 128 P HA -0.199 nan 4.420 nan 0.000 0.217 128 P C 0.821 178.128 177.300 0.011 0.000 1.148 128 P CA 1.663 64.779 63.100 0.027 0.000 0.828 128 P CB 0.302 31.992 31.700 -0.016 0.000 0.783 129 N N -1.313 117.395 118.700 0.013 0.000 2.273 129 N HA 0.061 4.802 4.740 0.000 0.000 0.231 129 N C -0.131 175.047 175.510 -0.554 0.000 1.134 129 N CA 0.206 53.129 53.050 -0.211 0.000 0.856 129 N CB 0.199 38.527 38.487 -0.264 0.000 1.068 129 N HN 0.361 nan 8.380 nan 0.000 0.510 130 H N -0.401 118.625 119.070 -0.073 0.000 3.012 130 H HA 0.196 4.752 4.556 0.000 0.000 0.367 130 H C -0.669 174.604 175.328 -0.090 0.000 1.211 130 H CA -0.657 55.292 56.048 -0.163 0.000 1.139 130 H CB 1.786 31.376 29.762 -0.287 0.000 1.838 130 H HN -0.038 nan 8.280 nan 0.000 0.550 131 N N 1.090 119.790 118.700 -0.000 0.000 2.520 131 N HA 0.020 4.760 4.740 0.000 0.000 0.273 131 N C 0.049 175.538 175.510 -0.036 0.000 1.155 131 N CA 0.211 53.246 53.050 -0.025 0.000 0.967 131 N CB 1.009 39.459 38.487 -0.061 0.000 1.092 131 N HN 0.701 nan 8.380 nan 0.000 0.457 132 T N -0.214 114.331 114.554 -0.016 0.000 3.416 132 T HA 0.213 4.564 4.350 0.000 0.000 0.245 132 T C 0.605 175.290 174.700 -0.025 0.000 1.081 132 T CA -0.620 61.471 62.100 -0.014 0.000 1.190 132 T CB -0.339 68.572 68.868 0.072 0.000 1.068 132 T HN 0.540 nan 8.240 nan 0.000 0.580 133 K N 0.639 120.942 120.400 -0.162 0.000 2.641 133 K HA -0.201 4.119 4.320 0.000 0.000 0.203 133 K C 1.182 177.552 176.600 -0.383 0.000 0.843 133 K CA 1.062 57.210 56.287 -0.231 0.000 0.647 133 K CB -0.926 31.431 32.500 -0.238 0.000 1.271 133 K HN 0.724 nan 8.250 nan 0.000 0.489 134 G N 1.520 110.098 108.800 -0.370 0.000 3.401 134 G HA2 0.310 4.270 3.960 0.000 0.000 0.251 134 G HA3 0.310 4.270 3.960 0.000 0.000 0.251 134 G C 0.158 174.826 174.900 -0.387 0.000 0.960 134 G CA -0.059 44.715 45.100 -0.544 0.000 1.900 134 G HN 0.154 nan 8.290 nan 0.000 0.645 135 V N -2.282 117.466 119.914 -0.277 0.000 3.113 135 V HA 0.992 5.112 4.120 0.000 0.000 0.316 135 V C -0.376 175.756 176.094 0.062 0.000 1.125 135 V CA -0.826 61.469 62.300 -0.008 0.000 1.026 135 V CB 1.992 33.833 31.823 0.029 0.000 1.080 135 V HN 0.197 nan 8.190 nan 0.000 0.444 136 T N -0.016 114.676 114.554 0.229 0.000 2.885 136 T HA 0.649 4.999 4.350 0.000 0.000 0.322 136 T C 0.625 175.425 174.700 0.167 0.000 1.387 136 T CA 0.267 62.517 62.100 0.249 0.000 1.041 136 T CB 1.713 70.897 68.868 0.526 0.000 1.287 136 T HN 1.665 nan 8.240 nan 0.000 0.491 137 A N 1.895 124.776 122.820 0.103 0.000 2.172 137 A HA 0.387 4.707 4.320 0.000 0.000 0.216 137 A C 2.235 179.842 177.584 0.039 0.000 1.154 137 A CA 1.652 53.724 52.037 0.058 0.000 0.701 137 A CB -0.778 18.242 19.000 0.033 0.000 0.789 137 A HN 1.137 nan 8.150 nan 0.000 0.465 138 A N -1.834 121.007 122.820 0.036 0.000 2.067 138 A HA 0.101 4.421 4.320 0.000 0.000 0.217 138 A C 1.036 178.625 177.584 0.008 0.000 1.156 138 A CA 1.095 53.116 52.037 -0.026 0.000 0.683 138 A CB -0.444 18.448 19.000 -0.180 0.000 0.808 138 A HN 0.534 nan 8.150 nan 0.000 0.455 139 c N 1.460 120.095 118.600 0.058 0.000 3.273 139 c HA 0.375 4.945 4.570 0.000 0.000 0.227 139 c C -2.508 171.619 174.090 0.062 0.000 1.409 139 c CA -1.599 54.731 56.329 0.002 0.000 1.516 139 c CB 0.058 42.504 42.510 -0.106 0.000 1.853 139 c HN 0.414 nan 8.230 nan 0.000 0.472 140 P HA 0.239 nan 4.420 nan 0.000 0.276 140 P C -1.295 176.100 177.300 0.158 0.000 1.244 140 P CA 0.061 63.218 63.100 0.095 0.000 0.801 140 P CB 1.453 33.183 31.700 0.050 0.000 1.006 141 Y N 0.959 121.270 120.300 0.018 0.000 2.401 141 Y HA 0.421 4.972 4.550 0.000 0.000 0.330 141 Y C -0.049 175.861 175.900 0.017 0.000 1.071 141 Y CA -0.152 57.959 58.100 0.017 0.000 1.049 141 Y CB 1.266 39.741 38.460 0.025 0.000 1.239 141 Y HN 0.756 nan 8.280 nan 0.000 0.437 142 A N 3.806 126.277 122.820 -0.580 0.000 2.745 142 A HA 0.013 4.334 4.320 0.000 0.000 0.296 142 A C 1.812 179.311 177.584 -0.142 0.000 1.500 142 A CA 1.787 53.590 52.037 -0.390 0.000 0.766 142 A CB -2.122 16.653 19.000 -0.375 0.000 1.030 142 A HN 2.603 nan 8.150 nan 0.000 0.489 143 G N -2.376 106.366 108.800 -0.097 0.000 2.353 143 G HA2 0.068 4.028 3.960 0.000 0.000 0.258 143 G HA3 0.068 4.028 3.960 0.000 0.000 0.258 143 G C 1.044 175.942 174.900 -0.003 0.000 1.013 143 G CA 1.587 46.663 45.100 -0.039 0.000 0.622 143 G HN 2.587 nan 8.290 nan 0.000 0.535 144 A N 0.130 122.962 122.820 0.018 0.000 2.286 144 A HA 0.781 5.102 4.320 0.000 0.000 0.286 144 A C 0.772 178.401 177.584 0.075 0.000 1.097 144 A CA 0.777 52.843 52.037 0.047 0.000 0.821 144 A CB 0.735 19.772 19.000 0.061 0.000 1.076 144 A HN 0.992 nan 8.150 nan 0.000 0.490 145 S N 0.412 116.152 115.700 0.066 0.000 2.562 145 S HA 0.435 4.906 4.470 0.000 0.000 0.281 145 S C 0.537 175.207 174.600 0.116 0.000 1.333 145 S CA 0.180 58.430 58.200 0.084 0.000 1.052 145 S CB 0.776 64.013 63.200 0.061 0.000 0.884 145 S HN 0.880 nan 8.310 nan 0.000 0.506 146 S N 0.696 116.488 115.700 0.153 0.000 3.341 146 S HA 0.885 5.356 4.470 0.000 0.000 0.326 146 S C -1.840 172.936 174.600 0.293 0.000 1.178 146 S CA -0.498 57.812 58.200 0.183 0.000 1.002 146 S CB 0.638 63.942 63.200 0.173 0.000 1.385 146 S HN 0.558 nan 8.310 nan 0.000 0.710 147 F N -0.337 119.619 119.950 0.009 0.000 2.978 147 F HA 0.497 5.024 4.527 0.000 0.000 0.324 147 F C -1.888 173.873 175.800 -0.065 0.000 1.157 147 F CA -1.065 56.911 58.000 -0.041 0.000 0.879 147 F CB 0.233 39.304 39.000 0.119 0.000 1.364 147 F HN 0.627 nan 8.300 nan 0.000 0.465 148 Y N 3.479 123.416 120.300 -0.604 0.000 2.702 148 Y HA 0.171 4.721 4.550 0.000 0.000 0.336 148 Y C 1.607 177.461 175.900 -0.075 0.000 1.235 148 Y CA 0.054 57.918 58.100 -0.393 0.000 1.492 148 Y CB 0.321 38.411 38.460 -0.617 0.000 1.308 148 Y HN 0.280 nan 8.280 nan 0.000 0.589 149 R N 1.239 121.807 120.500 0.112 0.000 2.153 149 R HA -0.038 4.302 4.340 0.000 0.000 0.218 149 R C 0.478 176.868 176.300 0.150 0.000 1.072 149 R CA 0.711 56.864 56.100 0.088 0.000 0.990 149 R CB -0.219 30.068 30.300 -0.023 0.000 0.889 149 R HN 0.648 nan 8.270 nan 0.000 0.452 150 N N 0.333 119.112 118.700 0.132 0.000 2.280 150 N HA 0.141 4.881 4.740 0.000 0.000 0.192 150 N C 0.262 175.866 175.510 0.156 0.000 1.109 150 N CA 0.244 53.395 53.050 0.169 0.000 0.855 150 N CB 0.807 39.333 38.487 0.065 0.000 0.974 150 N HN 0.121 nan 8.380 nan 0.000 0.482 151 L N 0.170 121.512 121.223 0.198 0.000 2.309 151 L HA 0.543 4.884 4.340 0.000 0.000 0.261 151 L C -0.678 176.423 176.870 0.385 0.000 1.021 151 L CA -0.748 54.235 54.840 0.237 0.000 0.823 151 L CB 2.677 44.867 42.059 0.219 0.000 1.366 151 L HN -0.172 nan 8.230 nan 0.000 0.423 152 L N 1.257 122.657 121.223 0.296 0.000 2.406 152 L HA 0.341 4.681 4.340 0.000 0.000 0.270 152 L C -1.486 175.457 176.870 0.121 0.000 0.982 152 L CA -0.389 54.577 54.840 0.209 0.000 0.843 152 L CB 1.835 43.933 42.059 0.066 0.000 1.225 152 L HN 0.637 nan 8.230 nan 0.000 0.412 153 W N 7.499 128.664 121.300 -0.224 0.000 2.507 153 W HA 0.308 4.968 4.660 0.000 0.000 0.334 153 W C -1.019 175.329 176.519 -0.285 0.000 1.165 153 W CA -0.838 56.276 57.345 -0.385 0.000 1.460 153 W CB 0.129 29.061 29.460 -0.878 0.000 1.404 153 W HN 0.314 nan 8.180 nan 0.000 0.435 154 L N 7.570 128.862 121.223 0.115 0.000 2.349 154 L HA 0.391 4.731 4.340 0.000 0.000 0.275 154 L C 0.606 177.591 176.870 0.193 0.000 1.115 154 L CA -0.696 54.120 54.840 -0.040 0.000 0.820 154 L CB 0.647 42.511 42.059 -0.324 0.000 1.135 154 L HN 0.202 nan 8.230 nan 0.000 0.445 155 V N 0.328 120.288 119.914 0.076 0.000 3.158 155 V HA 0.538 4.658 4.120 0.000 0.000 0.311 155 V C -0.379 175.836 176.094 0.203 0.000 1.181 155 V CA -1.285 61.103 62.300 0.147 0.000 1.054 155 V CB 1.757 33.450 31.823 -0.216 0.000 1.085 155 V HN 0.795 nan 8.190 nan 0.000 0.446 156 K N 1.111 121.668 120.400 0.262 0.000 2.336 156 K HA 0.263 4.584 4.320 0.000 0.000 0.262 156 K C -0.475 176.135 176.600 0.016 0.000 0.992 156 K CA -0.236 56.173 56.287 0.203 0.000 0.927 156 K CB 0.640 33.257 32.500 0.194 0.000 0.956 156 K HN 0.810 nan 8.250 nan 0.000 0.495 157 K N 1.159 121.534 120.400 -0.041 0.000 2.358 157 K HA 0.221 4.542 4.320 0.000 0.000 0.260 157 K C -0.327 176.239 176.600 -0.058 0.000 0.956 157 K CA -0.161 56.083 56.287 -0.071 0.000 0.834 157 K CB 1.158 33.585 32.500 -0.122 0.000 1.102 157 K HN 0.903 nan 8.250 nan 0.000 0.431 158 G N 4.915 113.687 108.800 -0.046 0.000 2.393 158 G HA2 -0.298 3.662 3.960 0.000 0.000 0.299 158 G HA3 -0.298 3.662 3.960 0.000 0.000 0.299 158 G C -0.048 174.837 174.900 -0.025 0.000 0.990 158 G CA 0.704 45.782 45.100 -0.036 0.000 1.118 158 G HN 1.028 nan 8.290 nan 0.000 0.513 159 N N -2.071 116.620 118.700 -0.015 0.000 2.725 159 N HA -0.207 4.533 4.740 0.000 0.000 0.249 159 N C 0.109 175.631 175.510 0.020 0.000 1.103 159 N CA 1.835 54.886 53.050 0.002 0.000 0.707 159 N CB -1.192 37.293 38.487 -0.003 0.000 1.043 159 N HN 1.151 nan 8.380 nan 0.000 0.553 160 S N -0.354 115.358 115.700 0.021 0.000 2.572 160 S HA 0.508 4.979 4.470 0.000 0.000 0.274 160 S C -1.541 173.093 174.600 0.056 0.000 1.150 160 S CA -0.647 57.571 58.200 0.031 0.000 0.944 160 S CB 1.254 64.441 63.200 -0.022 0.000 1.071 160 S HN 0.280 nan 8.310 nan 0.000 0.479 161 Y N 5.564 125.865 120.300 0.001 0.000 2.681 161 Y HA 0.452 5.002 4.550 0.001 0.000 0.347 161 Y C -2.638 173.306 175.900 0.073 0.000 1.029 161 Y CA -1.929 56.206 58.100 0.058 0.000 1.279 161 Y CB 1.081 39.630 38.460 0.148 0.000 1.096 161 Y HN 0.490 nan 8.280 nan 0.000 0.580 162 P HA 0.033 nan 4.420 nan 0.000 0.272 162 P C -1.064 176.382 177.300 0.243 0.000 1.230 162 P CA -0.426 62.729 63.100 0.092 0.000 0.788 162 P CB 0.695 32.361 31.700 -0.056 0.000 0.949 163 K N 2.449 122.960 120.400 0.185 0.000 2.419 163 K HA 0.121 4.442 4.320 0.000 0.000 0.282 163 K C -0.336 176.360 176.600 0.161 0.000 1.056 163 K CA -0.321 56.066 56.287 0.167 0.000 1.035 163 K CB -0.545 32.035 32.500 0.132 0.000 0.921 163 K HN 0.296 nan 8.250 nan 0.000 0.472 164 L N 1.551 122.857 121.223 0.137 0.000 2.360 164 L HA 0.595 4.935 4.340 0.000 0.000 0.271 164 L C -0.377 176.544 176.870 0.085 0.000 1.057 164 L CA -0.189 54.718 54.840 0.112 0.000 0.803 164 L CB 1.892 43.907 42.059 -0.073 0.000 1.207 164 L HN 0.476 nan 8.230 nan 0.000 0.445 165 S N 1.231 116.982 115.700 0.086 0.000 2.750 165 S HA 0.697 5.167 4.470 0.000 0.000 0.276 165 S C -1.050 173.566 174.600 0.027 0.000 1.165 165 S CA -0.626 57.617 58.200 0.070 0.000 1.047 165 S CB 0.460 63.698 63.200 0.062 0.000 1.056 165 S HN 0.790 nan 8.310 nan 0.000 0.481 166 K N 2.236 122.656 120.400 0.034 0.000 2.443 166 K HA 0.755 5.075 4.320 0.000 0.000 0.252 166 K C -1.153 175.530 176.600 0.138 0.000 0.933 166 K CA -0.290 55.937 56.287 -0.100 0.000 0.792 166 K CB 1.941 34.129 32.500 -0.521 0.000 1.185 166 K HN 0.496 nan 8.250 nan 0.000 0.425 167 S N 1.983 117.807 115.700 0.207 0.000 2.599 167 S HA 0.576 5.046 4.470 0.000 0.000 0.294 167 S C -1.859 173.023 174.600 0.470 0.000 1.094 167 S CA -0.643 57.755 58.200 0.330 0.000 0.931 167 S CB 1.016 64.314 63.200 0.163 0.000 1.093 167 S HN 0.497 nan 8.310 nan 0.000 0.488 168 Y N 1.040 121.501 120.300 0.268 0.000 2.433 168 Y HA 0.606 5.157 4.550 0.000 0.000 0.337 168 Y C -1.604 174.350 175.900 0.090 0.000 1.026 168 Y CA -0.814 57.377 58.100 0.151 0.000 1.037 168 Y CB 0.871 39.341 38.460 0.016 0.000 1.245 168 Y HN 0.407 nan 8.280 nan 0.000 0.443 169 V N 5.837 125.291 119.914 -0.768 0.000 2.398 169 V HA 0.265 4.386 4.120 0.000 0.000 0.286 169 V C -0.328 175.148 176.094 -1.030 0.000 1.026 169 V CA -0.938 60.977 62.300 -0.640 0.000 0.868 169 V CB 1.326 32.968 31.823 -0.300 0.000 0.982 169 V HN 0.766 nan 8.190 nan 0.000 0.443 170 N N 4.700 123.033 118.700 -0.611 0.000 2.402 170 N HA 0.162 4.902 4.740 0.000 0.000 0.252 170 N C 0.379 175.794 175.510 -0.158 0.000 1.118 170 N CA -0.218 52.643 53.050 -0.315 0.000 0.945 170 N CB 0.368 38.850 38.487 -0.009 0.000 1.147 170 N HN 0.713 nan 8.380 nan 0.000 0.495 171 N N 3.036 121.656 118.700 -0.134 0.000 2.282 171 N HA 0.060 4.800 4.740 0.000 0.000 0.240 171 N C -0.061 175.411 175.510 -0.064 0.000 1.182 171 N CA -0.326 52.673 53.050 -0.085 0.000 0.874 171 N CB 0.577 39.011 38.487 -0.088 0.000 1.126 171 N HN 0.360 nan 8.380 nan 0.000 0.516 172 K N 0.870 121.238 120.400 -0.054 0.000 2.525 172 K HA 0.057 4.378 4.320 0.000 0.000 0.192 172 K C 1.083 177.674 176.600 -0.015 0.000 1.029 172 K CA 0.391 56.641 56.287 -0.062 0.000 1.029 172 K CB -0.405 32.049 32.500 -0.077 0.000 0.814 172 K HN 0.437 nan 8.250 nan 0.000 0.503 173 G N 2.656 111.453 108.800 -0.005 0.000 2.203 173 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 173 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 173 G C -0.052 174.866 174.900 0.030 0.000 1.012 173 G CA 1.348 46.453 45.100 0.009 0.000 0.749 173 G HN 0.490 nan 8.290 nan 0.000 0.512 174 K N -1.446 118.984 120.400 0.050 0.000 2.617 174 K HA 0.524 4.844 4.320 0.000 0.000 0.293 174 K C -0.598 176.067 176.600 0.108 0.000 1.034 174 K CA -1.131 55.201 56.287 0.075 0.000 0.884 174 K CB 1.059 33.607 32.500 0.079 0.000 1.541 174 K HN 0.085 nan 8.250 nan 0.000 0.409 175 E N 0.723 120.999 120.200 0.127 0.000 2.442 175 E HA 0.141 4.492 4.350 0.000 0.000 0.262 175 E C -0.771 175.952 176.600 0.204 0.000 1.004 175 E CA -0.182 56.315 56.400 0.162 0.000 0.928 175 E CB 0.992 30.792 29.700 0.166 0.000 0.937 175 E HN 0.248 nan 8.360 nan 0.000 0.446 176 V N 4.150 124.208 119.914 0.239 0.000 2.407 176 V HA 0.128 4.249 4.120 0.000 0.000 0.291 176 V C -0.704 175.561 176.094 0.286 0.000 1.018 176 V CA -0.807 61.670 62.300 0.295 0.000 0.842 176 V CB 1.444 33.490 31.823 0.373 0.000 0.996 176 V HN 0.459 nan 8.190 nan 0.000 0.426 177 L N 7.775 129.170 121.223 0.286 0.000 2.325 177 L HA 0.507 4.847 4.340 0.000 0.000 0.284 177 L C -0.341 176.697 176.870 0.280 0.000 1.089 177 L CA 0.592 55.611 54.840 0.299 0.000 0.836 177 L CB 0.971 43.175 42.059 0.242 0.000 1.184 177 L HN 0.440 nan 8.230 nan 0.000 0.444 178 V N 6.807 126.914 119.914 0.322 0.000 2.417 178 V HA 0.482 4.602 4.120 0.000 0.000 0.291 178 V C 0.012 176.390 176.094 0.473 0.000 1.024 178 V CA -0.537 61.949 62.300 0.310 0.000 0.861 178 V CB 1.472 33.498 31.823 0.339 0.000 0.985 178 V HN 0.608 nan 8.190 nan 0.000 0.436 179 L N 4.861 126.307 121.223 0.372 0.000 2.333 179 L HA 0.861 5.202 4.340 0.000 0.000 0.269 179 L C -0.558 176.566 176.870 0.424 0.000 1.010 179 L CA -0.104 54.930 54.840 0.323 0.000 0.818 179 L CB 1.916 44.062 42.059 0.146 0.000 1.306 179 L HN 0.897 nan 8.230 nan 0.000 0.430 180 W N 0.864 122.215 121.300 0.084 0.000 2.937 180 W HA 0.846 5.506 4.660 0.000 0.000 0.360 180 W C -0.997 175.519 176.519 -0.004 0.000 1.215 180 W CA -1.005 56.358 57.345 0.031 0.000 1.183 180 W CB 0.921 30.445 29.460 0.105 0.000 1.458 180 W HN 0.641 nan 8.180 nan 0.000 0.574 181 G N 0.083 108.965 108.800 0.137 0.000 2.642 181 G HA2 0.672 4.633 3.960 0.000 0.000 0.293 181 G HA3 0.672 4.633 3.960 0.000 0.000 0.293 181 G C -2.432 172.403 174.900 -0.108 0.000 1.341 181 G CA -1.109 43.902 45.100 -0.147 0.000 0.916 181 G HN 0.803 nan 8.290 nan 0.000 0.474 182 V N 1.339 121.119 119.914 -0.224 0.000 2.443 182 V HA 0.348 4.468 4.120 0.000 0.000 0.293 182 V C -0.313 175.565 176.094 -0.361 0.000 1.021 182 V CA -0.824 61.312 62.300 -0.272 0.000 0.848 182 V CB 1.230 32.918 31.823 -0.225 0.000 0.998 182 V HN 0.870 nan 8.190 nan 0.000 0.424 183 H N 5.106 123.859 119.070 -0.528 0.000 2.511 183 H HA 0.444 5.000 4.556 0.000 0.000 0.346 183 H C -1.056 173.959 175.328 -0.522 0.000 1.128 183 H CA -0.514 55.250 56.048 -0.474 0.000 1.342 183 H CB 1.016 30.561 29.762 -0.361 0.000 1.470 183 H HN 0.670 nan 8.280 nan 0.000 0.546 184 H N 4.891 123.533 119.070 -0.713 0.000 2.854 184 H HA 0.213 4.769 4.556 0.001 0.000 0.275 184 H C -2.510 172.529 175.328 -0.481 0.000 1.198 184 H CA -1.688 54.100 56.048 -0.433 0.000 1.489 184 H CB 1.370 31.028 29.762 -0.173 0.000 1.519 184 H HN 0.516 nan 8.280 nan 0.000 0.503 185 P HA -0.014 nan 4.420 nan 0.000 0.269 185 P C -1.603 175.736 177.300 0.065 0.000 1.215 185 P CA -1.033 62.064 63.100 -0.005 0.000 0.780 185 P CB 0.975 32.755 31.700 0.134 0.000 0.898 186 P HA -0.039 nan 4.420 nan 0.000 0.227 186 P C 0.042 177.384 177.300 0.070 0.000 1.161 186 P CA 1.257 64.410 63.100 0.088 0.000 0.788 186 P CB 0.214 31.974 31.700 0.099 0.000 0.822 187 T N -4.359 110.238 114.554 0.071 0.000 2.883 187 T HA 0.349 4.699 4.350 0.000 0.000 0.301 187 T C 1.030 175.764 174.700 0.056 0.000 1.158 187 T CA -0.119 62.015 62.100 0.056 0.000 1.007 187 T CB 1.435 70.331 68.868 0.047 0.000 1.186 187 T HN -0.087 nan 8.240 nan 0.000 0.499 188 S N 0.851 116.579 115.700 0.047 0.000 2.442 188 S HA -0.103 4.367 4.470 0.000 0.000 0.236 188 S C 1.750 176.373 174.600 0.038 0.000 1.007 188 S CA 1.398 59.626 58.200 0.046 0.000 0.965 188 S CB -1.192 62.031 63.200 0.038 0.000 0.773 188 S HN 0.799 nan 8.310 nan 0.000 0.504 189 T N 2.641 117.214 114.554 0.031 0.000 2.701 189 T HA -0.082 4.269 4.350 0.000 0.000 0.263 189 T C 1.421 176.129 174.700 0.013 0.000 1.040 189 T CA 1.535 63.647 62.100 0.020 0.000 1.147 189 T CB -0.577 68.302 68.868 0.017 0.000 0.865 189 T HN 0.456 nan 8.240 nan 0.000 0.426 190 D N 0.865 121.281 120.400 0.026 0.000 2.178 190 D HA -0.104 4.536 4.640 0.000 0.000 0.201 190 D C 2.255 178.554 176.300 -0.000 0.000 0.980 190 D CA 0.952 54.962 54.000 0.018 0.000 0.842 190 D CB -0.339 40.503 40.800 0.069 0.000 0.948 190 D HN 0.294 nan 8.370 nan 0.000 0.472 191 Q N 1.121 120.951 119.800 0.051 0.000 2.135 191 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 191 Q C 1.949 177.978 176.000 0.048 0.000 0.981 191 Q CA 1.605 57.469 55.803 0.102 0.000 0.856 191 Q CB -0.250 28.556 28.738 0.114 0.000 0.902 191 Q HN 0.359 nan 8.270 nan 0.000 0.425 192 Q N -1.036 118.772 119.800 0.014 0.000 2.212 192 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 192 Q C 1.325 177.297 176.000 -0.046 0.000 0.950 192 Q CA 1.084 56.888 55.803 0.002 0.000 0.863 192 Q CB 0.097 28.842 28.738 0.011 0.000 0.944 192 Q HN 0.490 nan 8.270 nan 0.000 0.465 193 N N 0.465 119.120 118.700 -0.076 0.000 2.142 193 N HA -0.139 4.602 4.740 0.000 0.000 0.186 193 N C 1.758 177.150 175.510 -0.196 0.000 1.023 193 N CA 1.077 54.063 53.050 -0.107 0.000 0.852 193 N CB -0.173 38.256 38.487 -0.096 0.000 0.998 193 N HN 0.289 nan 8.380 nan 0.000 0.424 194 L N -0.992 120.021 121.223 -0.349 0.000 2.102 194 L HA -0.015 4.325 4.340 0.000 0.000 0.202 194 L C 0.989 177.453 176.870 -0.676 0.000 1.076 194 L CA 1.003 55.423 54.840 -0.700 0.000 0.761 194 L CB -0.168 41.163 42.059 -1.214 0.000 0.921 194 L HN 0.143 nan 8.230 nan 0.000 0.444 195 Y N -2.626 117.669 120.300 -0.009 0.000 2.626 195 Y HA 0.209 4.760 4.550 0.000 0.000 0.248 195 Y C 1.242 177.116 175.900 -0.043 0.000 1.147 195 Y CA -0.563 57.489 58.100 -0.081 0.000 1.219 195 Y CB 0.482 38.739 38.460 -0.338 0.000 1.279 195 Y HN -0.018 nan 8.280 nan 0.000 0.541 196 Q N -0.481 119.368 119.800 0.082 0.000 1.970 196 Q HA -0.289 4.051 4.340 0.000 0.000 0.173 196 Q C -0.505 175.533 176.000 0.065 0.000 2.933 196 Q CA 1.962 57.808 55.803 0.073 0.000 0.186 196 Q CB -1.572 27.230 28.738 0.106 0.000 0.204 196 Q HN 0.578 nan 8.270 nan 0.000 0.365 197 N N 1.275 120.012 118.700 0.062 0.000 2.434 197 N HA 0.298 5.038 4.740 0.000 0.000 0.268 197 N C 0.789 176.322 175.510 0.038 0.000 1.256 197 N CA 0.775 53.849 53.050 0.040 0.000 0.914 197 N CB 0.718 39.212 38.487 0.011 0.000 1.088 197 N HN 0.493 nan 8.380 nan 0.000 0.478 198 A N 2.585 125.430 122.820 0.043 0.000 1.898 198 A HA -0.097 4.224 4.320 0.000 0.000 0.216 198 A C 0.439 178.048 177.584 0.042 0.000 1.181 198 A CA 1.079 53.143 52.037 0.044 0.000 0.620 198 A CB 0.135 19.158 19.000 0.040 0.000 0.819 198 A HN 0.582 nan 8.150 nan 0.000 0.442 199 D N 0.202 120.628 120.400 0.044 0.000 2.590 199 D HA 0.538 5.178 4.640 0.000 0.000 0.280 199 D C -0.048 176.298 176.300 0.076 0.000 1.197 199 D CA 0.213 54.246 54.000 0.056 0.000 0.967 199 D CB 0.750 41.585 40.800 0.057 0.000 0.987 199 D HN 0.379 nan 8.370 nan 0.000 0.508 200 A N 1.547 124.381 122.820 0.023 0.000 2.240 200 A HA 0.721 5.041 4.320 0.000 0.000 0.292 200 A C -0.591 177.030 177.584 0.062 0.000 1.121 200 A CA -0.343 51.670 52.037 -0.039 0.000 0.851 200 A CB 0.590 19.445 19.000 -0.242 0.000 1.167 200 A HN 0.461 nan 8.150 nan 0.000 0.503 201 Y N -3.771 116.485 120.300 -0.074 0.000 2.641 201 Y HA 0.620 5.171 4.550 0.000 0.000 0.333 201 Y C -1.469 174.421 175.900 -0.016 0.000 1.174 201 Y CA -1.357 56.728 58.100 -0.025 0.000 1.057 201 Y CB 0.660 39.120 38.460 -0.000 0.000 1.322 201 Y HN 0.459 nan 8.280 nan 0.000 0.457 202 V N 2.263 122.234 119.914 0.096 0.000 2.604 202 V HA 0.712 4.832 4.120 0.000 0.000 0.305 202 V C -0.751 175.548 176.094 0.341 0.000 1.043 202 V CA -0.529 61.804 62.300 0.055 0.000 0.888 202 V CB 1.730 33.550 31.823 -0.004 0.000 0.995 202 V HN 0.853 nan 8.190 nan 0.000 0.429 203 S N 3.434 119.273 115.700 0.232 0.000 2.532 203 S HA 0.824 5.295 4.470 0.000 0.000 0.299 203 S C -1.193 173.423 174.600 0.028 0.000 1.105 203 S CA -0.418 57.915 58.200 0.222 0.000 1.018 203 S CB 1.552 64.909 63.200 0.262 0.000 1.021 203 S HN 0.489 nan 8.310 nan 0.000 0.483 204 V N 3.509 123.427 119.914 0.006 0.000 2.588 204 V HA 0.918 5.039 4.120 0.000 0.000 0.304 204 V C 0.499 176.549 176.094 -0.072 0.000 1.042 204 V CA -0.331 61.781 62.300 -0.314 0.000 0.877 204 V CB 1.602 33.069 31.823 -0.593 0.000 0.996 204 V HN 1.032 nan 8.190 nan 0.000 0.425 205 G N 2.156 110.861 108.800 -0.159 0.000 2.718 205 G HA2 0.780 4.740 3.960 0.000 0.000 0.295 205 G HA3 0.780 4.740 3.960 0.000 0.000 0.295 205 G C -0.821 174.074 174.900 -0.008 0.000 1.421 205 G CA 0.163 45.264 45.100 0.002 0.000 0.902 205 G HN 1.031 nan 8.290 nan 0.000 0.501 206 S N -0.978 114.762 115.700 0.067 0.000 2.998 206 S HA 0.629 5.099 4.470 0.000 0.000 0.321 206 S C 1.115 175.748 174.600 0.055 0.000 1.171 206 S CA 0.332 58.567 58.200 0.058 0.000 0.882 206 S CB 1.059 64.314 63.200 0.091 0.000 1.301 206 S HN 0.583 nan 8.310 nan 0.000 0.629 207 S N 0.699 116.430 115.700 0.052 0.000 2.423 207 S HA 0.084 4.554 4.470 0.000 0.000 0.231 207 S C 1.221 175.847 174.600 0.044 0.000 1.014 207 S CA 1.045 59.268 58.200 0.038 0.000 0.965 207 S CB -0.375 62.845 63.200 0.034 0.000 0.785 207 S HN 0.639 nan 8.310 nan 0.000 0.495 208 K N -1.166 119.279 120.400 0.075 0.000 2.464 208 K HA 0.203 4.523 4.320 0.000 0.000 0.206 208 K C -0.308 176.348 176.600 0.092 0.000 1.186 208 K CA -0.109 56.221 56.287 0.072 0.000 0.990 208 K CB 0.532 33.083 32.500 0.085 0.000 1.003 208 K HN 0.274 nan 8.250 nan 0.000 0.562 209 Y N 1.874 122.176 120.300 0.003 0.000 2.361 209 Y HA 0.377 4.927 4.550 0.000 0.000 0.332 209 Y C -0.954 174.930 175.900 -0.026 0.000 1.101 209 Y CA -0.776 57.325 58.100 0.002 0.000 1.137 209 Y CB 1.155 39.633 38.460 0.031 0.000 1.207 209 Y HN -0.098 nan 8.280 nan 0.000 0.463 210 N N 4.676 123.074 118.700 -0.503 0.000 2.616 210 N HA 0.313 5.053 4.740 0.000 0.000 0.281 210 N C -2.036 173.203 175.510 -0.450 0.000 1.145 210 N CA -0.640 52.228 53.050 -0.303 0.000 0.919 210 N CB 0.968 39.348 38.487 -0.177 0.000 1.509 210 N HN 0.819 nan 8.380 nan 0.000 0.537 211 R N 2.093 122.405 120.500 -0.313 0.000 2.604 211 R HA 0.514 4.854 4.340 0.000 0.000 0.270 211 R C -1.530 174.545 176.300 -0.375 0.000 1.052 211 R CA -0.728 55.132 56.100 -0.401 0.000 0.902 211 R CB 1.533 31.550 30.300 -0.471 0.000 1.233 211 R HN 0.537 nan 8.270 nan 0.000 0.455 212 R N 3.508 123.685 120.500 -0.538 0.000 2.637 212 R HA 0.481 4.822 4.340 0.000 0.000 0.291 212 R C -1.504 174.451 176.300 -0.575 0.000 0.963 212 R CA -0.420 55.480 56.100 -0.334 0.000 0.901 212 R CB 0.947 31.150 30.300 -0.162 0.000 1.160 212 R HN 0.376 nan 8.270 nan 0.000 0.457 213 F N 0.599 120.572 119.950 0.037 0.000 2.532 213 F HA 0.422 4.949 4.527 0.000 0.000 0.321 213 F C 0.163 176.002 175.800 0.065 0.000 1.089 213 F CA -0.687 57.333 58.000 0.034 0.000 0.926 213 F CB 2.535 41.532 39.000 -0.005 0.000 1.168 213 F HN 0.244 nan 8.300 nan 0.000 0.459 214 T N 3.248 117.948 114.554 0.242 0.000 2.824 214 T HA 0.466 4.816 4.350 0.000 0.000 0.282 214 T C -2.707 172.110 174.700 0.195 0.000 0.993 214 T CA -1.626 60.577 62.100 0.172 0.000 0.967 214 T CB 1.831 70.768 68.868 0.115 0.000 0.960 214 T HN 0.151 nan 8.240 nan 0.000 0.441 215 P HA 0.161 nan 4.420 nan 0.000 0.265 215 P C -0.610 176.831 177.300 0.235 0.000 1.193 215 P CA -0.099 63.063 63.100 0.102 0.000 0.765 215 P CB 0.407 32.100 31.700 -0.012 0.000 0.823 216 E N 2.762 123.228 120.200 0.442 0.000 2.256 216 E HA 0.253 4.603 4.350 0.000 0.000 0.243 216 E C -0.540 176.138 176.600 0.130 0.000 0.925 216 E CA -0.643 55.858 56.400 0.167 0.000 0.748 216 E CB 0.402 30.093 29.700 -0.016 0.000 1.206 216 E HN 0.302 nan 8.360 nan 0.000 0.428 217 I N 2.766 123.394 120.570 0.098 0.000 2.471 217 I HA 0.315 4.486 4.170 0.000 0.000 0.286 217 I C 0.231 176.379 176.117 0.052 0.000 1.079 217 I CA 0.420 61.765 61.300 0.074 0.000 1.398 217 I CB 0.900 38.940 38.000 0.066 0.000 1.403 217 I HN 0.520 nan 8.210 nan 0.000 0.530 218 A N 4.860 127.709 122.820 0.050 0.000 2.586 218 A HA 0.771 5.091 4.320 0.000 0.000 0.298 218 A C -1.196 176.415 177.584 0.045 0.000 1.013 218 A CA -0.514 51.546 52.037 0.039 0.000 0.707 218 A CB 0.256 19.271 19.000 0.025 0.000 1.276 218 A HN 0.863 nan 8.150 nan 0.000 0.414 219 A N 1.708 124.553 122.820 0.041 0.000 2.320 219 A HA 0.732 5.052 4.320 0.000 0.000 0.287 219 A C 0.351 177.958 177.584 0.038 0.000 1.181 219 A CA -0.234 51.830 52.037 0.046 0.000 0.831 219 A CB 0.173 19.198 19.000 0.040 0.000 1.102 219 A HN 0.772 nan 8.150 nan 0.000 0.513 220 R N 2.288 122.815 120.500 0.044 0.000 2.832 220 R HA 0.498 4.839 4.340 0.000 0.000 0.271 220 R C -2.840 173.481 176.300 0.035 0.000 0.996 220 R CA -2.094 54.027 56.100 0.036 0.000 0.977 220 R CB 0.697 31.020 30.300 0.038 0.000 1.168 220 R HN 0.397 nan 8.270 nan 0.000 0.482 221 P HA -0.115 nan 4.420 nan 0.000 0.261 221 P C -0.787 176.528 177.300 0.026 0.000 1.165 221 P CA 0.569 63.683 63.100 0.024 0.000 0.759 221 P CB 0.373 32.085 31.700 0.020 0.000 0.772 222 K N 1.785 122.198 120.400 0.022 0.000 2.401 222 K HA 0.262 4.582 4.320 0.000 0.000 0.278 222 K C -0.436 176.169 176.600 0.008 0.000 1.018 222 K CA -0.072 56.225 56.287 0.016 0.000 0.981 222 K CB 0.438 32.946 32.500 0.013 0.000 0.933 222 K HN 0.183 nan 8.250 nan 0.000 0.477 223 V N 4.526 124.439 119.914 -0.002 0.000 2.569 223 V HA 0.235 4.355 4.120 0.000 0.000 0.301 223 V C 0.013 176.083 176.094 -0.040 0.000 1.044 223 V CA -0.840 61.456 62.300 -0.008 0.000 0.874 223 V CB 1.400 33.229 31.823 0.010 0.000 1.002 223 V HN 0.859 nan 8.190 nan 0.000 0.424 224 R N 3.435 123.915 120.500 -0.034 0.000 3.416 224 R HA -0.230 4.110 4.340 0.000 0.000 0.263 224 R C 1.222 177.482 176.300 -0.066 0.000 1.053 224 R CA 0.722 56.792 56.100 -0.049 0.000 0.705 224 R CB -1.728 28.532 30.300 -0.067 0.000 1.124 224 R HN 1.684 nan 8.270 nan 0.000 0.444 225 G N -0.953 107.823 108.800 -0.040 0.000 2.184 225 G HA2 -0.339 3.622 3.960 0.000 0.000 0.264 225 G HA3 -0.339 3.622 3.960 0.000 0.000 0.264 225 G C 0.006 174.887 174.900 -0.031 0.000 0.975 225 G CA 0.701 45.785 45.100 -0.028 0.000 0.642 225 G HN 0.366 nan 8.290 nan 0.000 0.536 226 Q N -0.405 119.354 119.800 -0.069 0.000 2.290 226 Q HA 0.733 5.074 4.340 0.000 0.000 0.259 226 Q C 0.903 176.923 176.000 0.033 0.000 0.941 226 Q CA 0.111 55.887 55.803 -0.045 0.000 0.912 226 Q CB 1.588 30.178 28.738 -0.246 0.000 1.244 226 Q HN 0.561 nan 8.270 nan 0.000 0.441 227 A N 2.267 125.136 122.820 0.082 0.000 2.195 227 A HA 0.324 4.644 4.320 0.000 0.000 0.210 227 A C 0.978 178.635 177.584 0.120 0.000 1.165 227 A CA 0.707 52.794 52.037 0.083 0.000 0.806 227 A CB 0.175 19.219 19.000 0.073 0.000 0.847 227 A HN 0.654 nan 8.150 nan 0.000 0.482 228 G N -0.642 108.276 108.800 0.196 0.000 2.543 228 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 228 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 228 G C -0.303 174.784 174.900 0.311 0.000 1.310 228 G CA -0.557 44.689 45.100 0.243 0.000 1.025 228 G HN 0.172 nan 8.290 nan 0.000 0.502 229 R N -1.095 119.576 120.500 0.285 0.000 2.808 229 R HA 0.530 4.870 4.340 0.000 0.000 0.272 229 R C -1.224 175.208 176.300 0.221 0.000 0.995 229 R CA -0.866 55.407 56.100 0.289 0.000 0.917 229 R CB 1.990 32.357 30.300 0.113 0.000 1.217 229 R HN 0.570 nan 8.270 nan 0.000 0.471 230 M N 2.217 121.881 119.600 0.106 0.000 2.124 230 M HA 0.385 4.865 4.480 0.000 0.000 0.280 230 M C -1.431 174.558 176.300 -0.520 0.000 0.954 230 M CA -0.565 54.587 55.300 -0.246 0.000 0.958 230 M CB 1.374 33.649 32.600 -0.541 0.000 1.611 230 M HN 0.343 nan 8.290 nan 0.000 0.449 231 N N 3.627 122.083 118.700 -0.406 0.000 2.479 231 N HA 0.375 5.115 4.740 0.000 0.000 0.285 231 N C -1.784 173.167 175.510 -0.931 0.000 1.075 231 N CA 0.067 52.804 53.050 -0.522 0.000 0.967 231 N CB 0.910 39.318 38.487 -0.131 0.000 1.137 231 N HN 0.488 nan 8.380 nan 0.000 0.472 232 Y N 1.287 121.180 120.300 -0.679 0.000 2.360 232 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 232 Y C -0.362 174.816 175.900 -1.204 0.000 1.039 232 Y CA -0.653 56.897 58.100 -0.917 0.000 1.109 232 Y CB 0.928 38.640 38.460 -1.247 0.000 1.201 232 Y HN 0.396 nan 8.280 nan 0.000 0.458 233 Y N 1.639 121.439 120.300 -0.833 0.000 2.602 233 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 233 Y C -0.563 174.795 175.900 -0.903 0.000 1.029 233 Y CA -1.721 55.800 58.100 -0.965 0.000 1.080 233 Y CB 2.022 39.595 38.460 -1.478 0.000 1.284 233 Y HN 0.688 nan 8.280 nan 0.000 0.485 234 W N -0.657 120.307 121.300 -0.561 0.000 3.025 234 W HA 0.731 5.392 4.660 0.000 0.000 0.343 234 W C -2.043 174.469 176.519 -0.012 0.000 1.246 234 W CA -0.998 56.224 57.345 -0.205 0.000 1.178 234 W CB 1.527 30.996 29.460 0.014 0.000 1.463 234 W HN 0.621 nan 8.180 nan 0.000 0.578 235 T N 1.055 115.815 114.554 0.344 0.000 2.886 235 T HA 0.490 4.840 4.350 0.000 0.000 0.330 235 T C -1.845 173.091 174.700 0.394 0.000 1.488 235 T CA -0.650 61.524 62.100 0.123 0.000 1.054 235 T CB 1.341 70.111 68.868 -0.163 0.000 1.348 235 T HN 0.452 nan 8.240 nan 0.000 0.489 236 L N 3.865 125.297 121.223 0.348 0.000 2.272 236 L HA 0.514 4.854 4.340 0.000 0.000 0.284 236 L C -0.353 176.657 176.870 0.234 0.000 1.045 236 L CA -0.903 54.134 54.840 0.329 0.000 0.842 236 L CB 1.112 43.376 42.059 0.342 0.000 1.224 236 L HN 0.458 nan 8.230 nan 0.000 0.430 237 L N 4.134 125.493 121.223 0.228 0.000 2.361 237 L HA 0.189 4.530 4.340 0.000 0.000 0.278 237 L C 0.419 177.390 176.870 0.168 0.000 1.113 237 L CA 0.366 55.320 54.840 0.190 0.000 0.849 237 L CB 0.473 42.666 42.059 0.224 0.000 1.155 237 L HN 0.480 nan 8.230 nan 0.000 0.452 238 E N 6.059 126.337 120.200 0.129 0.000 2.374 238 E HA 0.209 4.559 4.350 0.000 0.000 0.260 238 E C -2.238 174.409 176.600 0.079 0.000 1.101 238 E CA -1.718 54.744 56.400 0.104 0.000 0.907 238 E CB 0.116 29.867 29.700 0.085 0.000 1.014 238 E HN 0.507 nan 8.360 nan 0.000 0.427 239 P HA -0.069 nan 4.420 nan 0.000 0.262 239 P C 0.544 177.852 177.300 0.013 0.000 1.182 239 P CA 1.160 64.282 63.100 0.038 0.000 0.761 239 P CB 0.416 32.136 31.700 0.035 0.000 0.795 240 G N 1.838 110.628 108.800 -0.017 0.000 2.267 240 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 240 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 240 G C 0.408 175.286 174.900 -0.036 0.000 0.998 240 G CA 0.270 45.349 45.100 -0.034 0.000 0.620 240 G HN 0.601 nan 8.290 nan 0.000 0.529 241 D N 0.580 120.973 120.400 -0.012 0.000 2.377 241 D HA 0.621 5.262 4.640 0.000 0.000 0.245 241 D C 0.323 176.605 176.300 -0.029 0.000 1.196 241 D CA 0.650 54.649 54.000 -0.002 0.000 0.962 241 D CB 0.815 41.637 40.800 0.037 0.000 1.127 241 D HN 0.087 nan 8.370 nan 0.000 0.471 242 T N 1.198 115.747 114.554 -0.009 0.000 2.861 242 T HA 0.487 4.837 4.350 0.000 0.000 0.287 242 T C -0.417 174.309 174.700 0.043 0.000 1.003 242 T CA -0.543 61.551 62.100 -0.010 0.000 0.977 242 T CB 0.893 69.752 68.868 -0.015 0.000 0.996 242 T HN 0.305 nan 8.240 nan 0.000 0.448 243 I N 2.295 122.926 120.570 0.100 0.000 2.433 243 I HA 0.537 4.707 4.170 0.000 0.000 0.292 243 I C -0.748 175.440 176.117 0.118 0.000 1.001 243 I CA -0.250 61.093 61.300 0.072 0.000 1.119 243 I CB 1.417 39.483 38.000 0.110 0.000 1.289 243 I HN 0.525 nan 8.210 nan 0.000 0.438 244 T N 7.216 121.750 114.554 -0.034 0.000 2.824 244 T HA 0.517 4.867 4.350 0.000 0.000 0.282 244 T C -0.887 173.721 174.700 -0.154 0.000 0.993 244 T CA -0.168 61.950 62.100 0.029 0.000 0.967 244 T CB 0.758 69.639 68.868 0.023 0.000 0.960 244 T HN 0.213 nan 8.240 nan 0.000 0.441 245 F N 2.009 121.956 119.950 -0.004 0.000 2.458 245 F HA 0.527 5.054 4.527 0.000 0.000 0.336 245 F C 0.612 176.385 175.800 -0.045 0.000 1.114 245 F CA -0.881 57.071 58.000 -0.080 0.000 0.987 245 F CB 1.592 40.520 39.000 -0.120 0.000 1.130 245 F HN 0.465 nan 8.300 nan 0.000 0.458 246 E N 2.361 122.622 120.200 0.101 0.000 2.256 246 E HA 0.816 5.166 4.350 0.000 0.000 0.268 246 E C -1.723 174.858 176.600 -0.031 0.000 0.877 246 E CA -0.757 55.687 56.400 0.074 0.000 0.757 246 E CB 1.852 31.627 29.700 0.125 0.000 1.183 246 E HN 0.763 nan 8.360 nan 0.000 0.418 247 A N 2.020 124.767 122.820 -0.121 0.000 2.604 247 A HA 0.482 4.802 4.320 0.000 0.000 0.295 247 A C -0.329 177.122 177.584 -0.222 0.000 1.067 247 A CA -0.446 51.403 52.037 -0.312 0.000 0.683 247 A CB 1.682 20.563 19.000 -0.198 0.000 1.281 247 A HN 0.585 nan 8.150 nan 0.000 0.407 248 T N -1.524 112.760 114.554 -0.450 0.000 3.266 248 T HA 0.597 4.947 4.350 0.000 0.000 0.278 248 T C 0.588 174.931 174.700 -0.595 0.000 1.010 248 T CA 0.480 62.456 62.100 -0.206 0.000 0.909 248 T CB -0.334 68.413 68.868 -0.201 0.000 1.122 248 T HN 2.546 nan 8.240 nan 0.000 0.536 249 G N 1.249 109.506 108.800 -0.905 0.000 2.339 249 G HA2 0.196 4.156 3.960 0.000 0.000 0.381 249 G HA3 0.196 4.156 3.960 0.000 0.000 0.381 249 G C -0.193 174.083 174.900 -1.039 0.000 1.400 249 G CA -0.343 43.896 45.100 -1.435 0.000 1.002 249 G HN 0.136 nan 8.290 nan 0.000 0.633 250 N N -2.362 115.327 118.700 -1.685 0.000 2.857 250 N HA -0.217 4.523 4.740 0.000 0.000 0.242 250 N C 0.501 175.706 175.510 -0.508 0.000 0.983 250 N CA 1.469 53.849 53.050 -1.118 0.000 0.934 250 N CB -0.653 37.385 38.487 -0.748 0.000 1.115 250 N HN 1.174 nan 8.380 nan 0.000 0.593 251 L N 1.631 122.629 121.223 -0.375 0.000 2.281 251 L HA 0.355 4.695 4.340 0.000 0.000 0.285 251 L C -0.080 176.688 176.870 -0.171 0.000 1.074 251 L CA -0.370 54.331 54.840 -0.231 0.000 0.817 251 L CB 1.495 43.424 42.059 -0.216 0.000 1.168 251 L HN -0.060 nan 8.230 nan 0.000 0.434 252 V N 6.937 126.768 119.914 -0.140 0.000 2.284 252 V HA 0.514 4.634 4.120 0.000 0.000 0.260 252 V C 0.929 176.997 176.094 -0.042 0.000 1.084 252 V CA -0.267 61.979 62.300 -0.091 0.000 0.894 252 V CB 0.064 31.826 31.823 -0.102 0.000 1.119 252 V HN 1.019 nan 8.190 nan 0.000 0.484 253 A N 7.846 130.556 122.820 -0.183 0.000 2.466 253 A HA 0.508 4.828 4.320 0.000 0.000 0.238 253 A C -2.331 175.217 177.584 -0.061 0.000 1.074 253 A CA -0.820 51.056 52.037 -0.268 0.000 0.774 253 A CB -0.105 18.545 19.000 -0.583 0.000 1.015 253 A HN 0.590 nan 8.150 nan 0.000 0.498 254 P HA 0.277 nan 4.420 nan 0.000 0.275 254 P C 0.415 177.764 177.300 0.081 0.000 1.228 254 P CA -0.169 62.946 63.100 0.024 0.000 0.786 254 P CB 0.998 32.662 31.700 -0.060 0.000 0.927 255 R N 1.873 122.366 120.500 -0.012 0.000 2.197 255 R HA 0.196 4.536 4.340 0.000 0.000 0.188 255 R C -0.197 175.830 176.300 -0.455 0.000 1.015 255 R CA 0.362 56.404 56.100 -0.096 0.000 1.132 255 R CB 0.239 30.565 30.300 0.044 0.000 1.134 255 R HN 0.371 nan 8.270 nan 0.000 0.560 256 Y N -0.072 120.030 120.300 -0.330 0.000 2.446 256 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 256 Y C -0.066 175.305 175.900 -0.883 0.000 1.055 256 Y CA -0.634 57.097 58.100 -0.615 0.000 1.101 256 Y CB 2.236 40.374 38.460 -0.538 0.000 1.221 256 Y HN 0.220 nan 8.280 nan 0.000 0.460 257 A N 1.905 124.021 122.820 -1.172 0.000 2.483 257 A HA 0.914 5.234 4.320 0.000 0.000 0.286 257 A C -2.063 174.714 177.584 -1.344 0.000 1.207 257 A CA -0.704 50.647 52.037 -1.142 0.000 0.764 257 A CB 1.064 19.496 19.000 -0.946 0.000 1.341 257 A HN 0.522 nan 8.150 nan 0.000 0.428 258 F N -0.288 119.496 119.950 -0.277 0.000 2.539 258 F HA 0.636 5.164 4.527 0.000 0.000 0.318 258 F C 0.523 176.391 175.800 0.114 0.000 1.135 258 F CA -0.631 57.252 58.000 -0.196 0.000 0.915 258 F CB 2.081 40.738 39.000 -0.570 0.000 1.176 258 F HN 0.653 nan 8.300 nan 0.000 0.440 259 A N 5.112 128.166 122.820 0.391 0.000 2.310 259 A HA 0.688 5.009 4.320 0.000 0.000 0.300 259 A C -0.416 177.366 177.584 0.329 0.000 1.269 259 A CA -0.470 51.756 52.037 0.315 0.000 0.909 259 A CB -0.114 19.007 19.000 0.201 0.000 1.144 259 A HN 0.809 nan 8.150 nan 0.000 0.540 260 L N 2.694 124.090 121.223 0.289 0.000 2.395 260 L HA 0.331 4.672 4.340 0.000 0.000 0.269 260 L C -0.027 176.949 176.870 0.176 0.000 1.133 260 L CA -0.601 54.406 54.840 0.277 0.000 0.812 260 L CB 0.631 42.833 42.059 0.237 0.000 1.125 260 L HN 0.603 nan 8.230 nan 0.000 0.452 261 N N 2.459 121.233 118.700 0.124 0.000 2.442 261 N HA 0.319 5.059 4.740 0.000 0.000 0.274 261 N C -0.764 174.751 175.510 0.008 0.000 1.002 261 N CA -0.723 52.354 53.050 0.044 0.000 0.910 261 N CB 1.850 40.333 38.487 -0.006 0.000 1.244 261 N HN 0.408 nan 8.380 nan 0.000 0.492 262 R N 0.398 120.913 120.500 0.024 0.000 2.582 262 R HA 0.526 4.867 4.340 0.000 0.000 0.271 262 R C 0.777 177.066 176.300 -0.019 0.000 1.078 262 R CA -0.389 55.721 56.100 0.016 0.000 1.127 262 R CB 0.627 30.949 30.300 0.036 0.000 1.038 262 R HN 0.732 nan 8.270 nan 0.000 0.500 263 G N 0.723 109.508 108.800 -0.025 0.000 4.341 263 G HA2 0.018 3.979 3.960 0.000 0.000 0.252 263 G HA3 0.018 3.979 3.960 0.000 0.000 0.252 263 G C -0.131 174.755 174.900 -0.023 0.000 2.181 263 G CA -0.240 44.836 45.100 -0.040 0.000 0.602 263 G HN 0.689 nan 8.290 nan 0.000 0.346 264 S N -0.001 115.697 115.700 -0.004 0.000 2.519 264 S HA 0.292 4.762 4.470 0.000 0.000 0.282 264 S C 1.400 176.001 174.600 0.002 0.000 1.322 264 S CA 1.449 59.652 58.200 0.005 0.000 1.024 264 S CB 0.603 63.807 63.200 0.006 0.000 0.777 264 S HN 2.401 nan 8.310 nan 0.000 0.483 265 G N -0.234 108.571 108.800 0.007 0.000 2.303 265 G HA2 0.096 4.056 3.960 0.000 0.000 0.260 265 G HA3 0.096 4.056 3.960 0.000 0.000 0.260 265 G C -0.061 174.849 174.900 0.016 0.000 1.106 265 G CA 0.493 45.595 45.100 0.004 0.000 0.900 265 G HN 1.701 nan 8.290 nan 0.000 0.495 266 S N -1.697 114.022 115.700 0.032 0.000 2.672 266 S HA 1.028 5.498 4.470 0.000 0.000 0.271 266 S C 0.192 174.833 174.600 0.069 0.000 1.171 266 S CA 0.650 58.894 58.200 0.072 0.000 0.817 266 S CB 1.592 64.861 63.200 0.115 0.000 1.150 266 S HN 2.189 nan 8.310 nan 0.000 0.478 267 G N 0.212 109.077 108.800 0.108 0.000 2.341 267 G HA2 0.432 4.392 3.960 0.000 0.000 0.299 267 G HA3 0.432 4.392 3.960 0.000 0.000 0.299 267 G C -2.114 172.826 174.900 0.066 0.000 1.274 267 G CA -0.574 44.563 45.100 0.062 0.000 0.853 267 G HN 0.802 nan 8.290 nan 0.000 0.493 268 I N 1.053 121.623 120.570 -0.000 0.000 2.474 268 I HA 0.654 4.824 4.170 0.000 0.000 0.294 268 I C 0.007 176.091 176.117 -0.056 0.000 1.005 268 I CA -0.963 60.318 61.300 -0.032 0.000 1.113 268 I CB 1.836 39.791 38.000 -0.074 0.000 1.289 268 I HN 0.686 nan 8.210 nan 0.000 0.436 269 I N 2.557 123.094 120.570 -0.054 0.000 2.969 269 I HA 0.631 4.802 4.170 0.000 0.000 0.307 269 I C -1.412 174.653 176.117 -0.087 0.000 1.149 269 I CA -1.030 60.211 61.300 -0.099 0.000 1.008 269 I CB 2.378 40.286 38.000 -0.153 0.000 1.232 269 I HN 0.277 nan 8.210 nan 0.000 0.435 270 I N 3.332 123.841 120.570 -0.101 0.000 2.339 270 I HA 0.655 4.825 4.170 0.000 0.000 0.290 270 I C 0.073 176.142 176.117 -0.081 0.000 0.994 270 I CA 0.083 61.337 61.300 -0.076 0.000 1.191 270 I CB 1.512 39.478 38.000 -0.056 0.000 1.343 270 I HN 0.694 nan 8.210 nan 0.000 0.458 271 S N 4.337 120.003 115.700 -0.056 0.000 2.547 271 S HA 0.463 4.933 4.470 0.000 0.000 0.270 271 S C -0.432 174.159 174.600 -0.014 0.000 1.150 271 S CA -0.694 57.481 58.200 -0.041 0.000 0.850 271 S CB 1.224 64.388 63.200 -0.060 0.000 1.118 271 S HN 0.572 nan 8.310 nan 0.000 0.461 272 N N 1.318 120.024 118.700 0.009 0.000 2.184 272 N HA 0.256 4.996 4.740 0.000 0.000 0.206 272 N C 0.270 175.795 175.510 0.024 0.000 1.151 272 N CA 0.170 53.229 53.050 0.014 0.000 0.878 272 N CB 1.018 39.518 38.487 0.022 0.000 1.014 272 N HN 0.713 nan 8.380 nan 0.000 0.512 273 A N 2.677 125.514 122.820 0.029 0.000 2.445 273 A HA 0.301 4.621 4.320 0.000 0.000 0.242 273 A C -2.076 175.531 177.584 0.038 0.000 1.075 273 A CA -0.736 51.324 52.037 0.039 0.000 0.777 273 A CB -0.099 18.922 19.000 0.034 0.000 1.013 273 A HN -0.008 nan 8.150 nan 0.000 0.493 274 P HA 0.275 nan 4.420 nan 0.000 0.284 274 P C -0.304 177.051 177.300 0.092 0.000 1.253 274 P CA -0.186 62.953 63.100 0.065 0.000 0.800 274 P CB 1.002 32.756 31.700 0.090 0.000 0.961 275 V N 4.231 124.185 119.914 0.066 0.000 2.963 275 V HA 0.130 4.250 4.120 0.000 0.000 0.306 275 V C 0.665 176.845 176.094 0.143 0.000 1.077 275 V CA 0.508 62.849 62.300 0.069 0.000 1.124 275 V CB -0.208 31.613 31.823 -0.004 0.000 0.987 275 V HN 0.711 nan 8.190 nan 0.000 0.487 276 H N 1.381 120.454 119.070 0.006 0.000 3.079 276 H HA 0.173 4.729 4.556 0.000 0.000 0.356 276 H C -1.269 174.064 175.328 0.008 0.000 1.221 276 H CA -0.769 55.284 56.048 0.008 0.000 1.185 276 H CB 2.042 31.816 29.762 0.020 0.000 1.882 276 H HN 0.734 nan 8.280 nan 0.000 0.543 277 D N 2.706 123.053 120.400 -0.088 0.000 2.385 277 D HA 0.194 4.834 4.640 0.000 0.000 0.260 277 D C -0.415 175.949 176.300 0.106 0.000 1.326 277 D CA 0.440 54.434 54.000 -0.010 0.000 1.023 277 D CB -0.854 39.902 40.800 -0.073 0.000 1.083 277 D HN 0.548 nan 8.370 nan 0.000 0.517 278 c N 3.871 122.536 118.600 0.108 0.000 3.312 278 c HA 0.586 5.156 4.570 0.000 0.000 0.332 278 c C -1.733 172.403 174.090 0.076 0.000 1.340 278 c CA -0.877 55.516 56.329 0.107 0.000 1.265 278 c CB 1.156 43.753 42.510 0.145 0.000 1.563 278 c HN 0.587 nan 8.230 nan 0.000 0.471 279 N N 1.405 120.141 118.700 0.060 0.000 2.292 279 N HA 0.778 5.519 4.740 0.000 0.000 0.303 279 N C -1.037 174.501 175.510 0.046 0.000 1.140 279 N CA -0.103 52.978 53.050 0.051 0.000 0.788 279 N CB 2.246 40.755 38.487 0.037 0.000 1.361 279 N HN 0.933 nan 8.380 nan 0.000 0.489 280 T N -0.660 113.921 114.554 0.044 0.000 2.749 280 T HA 0.306 4.656 4.350 0.000 0.000 0.310 280 T C -0.461 174.252 174.700 0.022 0.000 1.496 280 T CA -0.423 61.695 62.100 0.031 0.000 1.006 280 T CB 1.260 70.146 68.868 0.029 0.000 1.457 280 T HN 0.438 nan 8.240 nan 0.000 0.497 281 K N 0.092 120.498 120.400 0.009 0.000 2.380 281 K HA 0.333 4.653 4.320 0.000 0.000 0.198 281 K C 0.003 176.593 176.600 -0.016 0.000 1.070 281 K CA -0.037 56.250 56.287 0.000 0.000 1.040 281 K CB 0.712 33.211 32.500 -0.001 0.000 0.903 281 K HN 0.459 nan 8.250 nan 0.000 0.549 282 c N 1.534 120.122 118.600 -0.021 0.000 2.481 282 c HA 0.469 5.040 4.570 0.000 0.000 0.324 282 c C -1.579 172.469 174.090 -0.069 0.000 1.170 282 c CA -0.465 55.837 56.329 -0.044 0.000 1.361 282 c CB 1.041 43.538 42.510 -0.022 0.000 1.977 282 c HN 0.306 nan 8.230 nan 0.000 0.459 283 Q N 3.028 122.743 119.800 -0.142 0.000 2.356 283 Q HA 0.787 5.127 4.340 0.000 0.000 0.270 283 Q C -0.298 175.542 176.000 -0.267 0.000 1.058 283 Q CA 0.020 55.696 55.803 -0.212 0.000 0.802 283 Q CB 2.116 30.634 28.738 -0.367 0.000 1.303 283 Q HN 0.950 nan 8.270 nan 0.000 0.444 284 T N 0.050 114.449 114.554 -0.258 0.000 2.901 284 T HA 0.595 4.946 4.350 0.000 0.000 0.293 284 T C -2.177 172.278 174.700 -0.409 0.000 1.084 284 T CA -2.071 59.817 62.100 -0.353 0.000 1.008 284 T CB 1.524 70.227 68.868 -0.275 0.000 1.170 284 T HN 0.400 nan 8.240 nan 0.000 0.509 285 P HA -0.017 nan 4.420 nan 0.000 0.221 285 P C 0.837 177.958 177.300 -0.299 0.000 1.145 285 P CA 1.220 64.025 63.100 -0.491 0.000 0.795 285 P CB -0.101 31.174 31.700 -0.708 0.000 0.775 286 H N -2.362 116.529 119.070 -0.299 0.000 2.520 286 H HA 0.327 4.883 4.556 0.000 0.000 0.279 286 H C 1.115 176.172 175.328 -0.452 0.000 0.990 286 H CA 0.116 55.954 56.048 -0.350 0.000 1.288 286 H CB 0.380 29.850 29.762 -0.488 0.000 1.446 286 H HN 0.138 nan 8.280 nan 0.000 0.538 287 G N -0.530 108.105 108.800 -0.275 0.000 2.321 287 G HA2 0.386 4.346 3.960 0.000 0.000 0.298 287 G HA3 0.386 4.346 3.960 0.000 0.000 0.298 287 G C -1.609 173.264 174.900 -0.044 0.000 1.385 287 G CA -0.480 44.569 45.100 -0.085 0.000 0.856 287 G HN 0.304 nan 8.290 nan 0.000 0.584 288 A N -0.195 122.650 122.820 0.041 0.000 2.340 288 A HA 0.715 5.035 4.320 0.000 0.000 0.268 288 A C 0.142 177.771 177.584 0.075 0.000 1.100 288 A CA -0.321 51.734 52.037 0.030 0.000 0.803 288 A CB 0.257 19.276 19.000 0.032 0.000 1.043 288 A HN 0.754 nan 8.150 nan 0.000 0.488 289 I N 1.566 122.165 120.570 0.048 0.000 2.498 289 I HA 0.341 4.512 4.170 0.000 0.000 0.301 289 I C -0.128 176.013 176.117 0.040 0.000 0.984 289 I CA -0.591 60.748 61.300 0.065 0.000 1.204 289 I CB 1.504 39.539 38.000 0.059 0.000 1.362 289 I HN 0.780 nan 8.210 nan 0.000 0.471 290 N N 3.133 121.857 118.700 0.041 0.000 2.675 290 N HA 0.331 5.072 4.740 0.000 0.000 0.254 290 N C -1.399 174.127 175.510 0.026 0.000 1.224 290 N CA -0.067 52.999 53.050 0.027 0.000 0.777 290 N CB 0.905 39.407 38.487 0.025 0.000 1.256 290 N HN 0.650 nan 8.380 nan 0.000 0.531 291 S N 0.834 116.548 115.700 0.023 0.000 2.596 291 S HA 0.576 5.046 4.470 0.000 0.000 0.270 291 S C -0.165 174.442 174.600 0.011 0.000 1.155 291 S CA -0.500 57.713 58.200 0.022 0.000 0.827 291 S CB 1.065 64.286 63.200 0.035 0.000 1.130 291 S HN 0.246 nan 8.310 nan 0.000 0.467 292 S N 1.210 116.917 115.700 0.010 0.000 2.512 292 S HA 0.348 4.818 4.470 0.000 0.000 0.216 292 S C 0.371 174.968 174.600 -0.005 0.000 1.006 292 S CA -0.368 57.832 58.200 -0.000 0.000 0.915 292 S CB -0.262 62.940 63.200 0.003 0.000 0.824 292 S HN 0.603 nan 8.310 nan 0.000 0.497 293 L N 3.454 124.685 121.223 0.013 0.000 2.514 293 L HA 0.094 4.434 4.340 0.000 0.000 0.280 293 L C -1.066 175.787 176.870 -0.029 0.000 1.223 293 L CA -1.069 53.786 54.840 0.025 0.000 0.864 293 L CB -0.081 42.019 42.059 0.068 0.000 1.118 293 L HN 0.030 nan 8.230 nan 0.000 0.494 294 P HA -0.078 nan 4.420 nan 0.000 0.223 294 P C -0.114 176.785 177.300 -0.669 0.000 1.151 294 P CA 1.244 64.111 63.100 -0.387 0.000 0.787 294 P CB 0.227 31.654 31.700 -0.455 0.000 0.788 295 F N -0.277 119.675 119.950 0.004 0.000 2.640 295 F HA 0.549 5.076 4.527 0.000 0.000 0.324 295 F C 0.013 175.822 175.800 0.015 0.000 1.077 295 F CA -0.899 57.100 58.000 -0.002 0.000 0.965 295 F CB 1.381 40.362 39.000 -0.030 0.000 1.351 295 F HN -0.277 nan 8.300 nan 0.000 0.487 296 Q N 0.015 119.959 119.800 0.240 0.000 2.479 296 Q HA 0.387 4.727 4.340 0.000 0.000 0.276 296 Q C -1.522 174.578 176.000 0.167 0.000 0.989 296 Q CA -0.938 54.976 55.803 0.185 0.000 0.864 296 Q CB 1.441 30.290 28.738 0.184 0.000 1.444 296 Q HN 0.485 nan 8.270 nan 0.000 0.388 297 N N 2.003 120.804 118.700 0.168 0.000 2.351 297 N HA 0.181 4.921 4.740 0.000 0.000 0.254 297 N C -0.212 175.538 175.510 0.399 0.000 1.241 297 N CA -0.230 52.925 53.050 0.175 0.000 0.883 297 N CB 0.260 38.757 38.487 0.017 0.000 1.202 297 N HN 0.614 nan 8.380 nan 0.000 0.512 298 I N -0.197 120.609 120.570 0.394 0.000 2.206 298 I HA 0.017 4.188 4.170 0.000 0.000 0.239 298 I C 0.362 176.672 176.117 0.321 0.000 1.078 298 I CA 1.302 62.812 61.300 0.349 0.000 1.367 298 I CB -0.810 37.360 38.000 0.283 0.000 1.078 298 I HN 0.357 nan 8.210 nan 0.000 0.413 299 H N 0.440 119.523 119.070 0.021 0.000 3.112 299 H HA 0.183 4.739 4.556 0.000 0.000 0.347 299 H C -2.241 172.613 175.328 -0.790 0.000 1.188 299 H CA -0.924 54.880 56.048 -0.406 0.000 1.240 299 H CB 2.859 32.400 29.762 -0.368 0.000 1.920 299 H HN -0.225 nan 8.280 nan 0.000 0.535 300 P HA -0.048 nan 4.420 nan 0.000 0.220 300 P C 0.278 177.501 177.300 -0.129 0.000 1.152 300 P CA 0.331 63.016 63.100 -0.693 0.000 0.812 300 P CB 0.863 32.187 31.700 -0.628 0.000 0.792 301 V N 0.775 120.744 119.914 0.091 0.000 2.508 301 V HA 0.270 4.390 4.120 0.000 0.000 0.281 301 V C 0.608 176.579 176.094 -0.204 0.000 1.041 301 V CA 0.747 62.985 62.300 -0.105 0.000 1.016 301 V CB 0.541 32.225 31.823 -0.232 0.000 0.984 301 V HN 0.100 nan 8.190 nan 0.000 0.478 302 T N 5.856 120.314 114.554 -0.159 0.000 2.894 302 T HA 0.693 5.043 4.350 0.000 0.000 0.309 302 T C -1.081 173.521 174.700 -0.163 0.000 1.208 302 T CA -0.363 61.640 62.100 -0.162 0.000 1.016 302 T CB 1.267 70.086 68.868 -0.081 0.000 1.192 302 T HN 0.425 nan 8.240 nan 0.000 0.491 303 I N 3.012 123.464 120.570 -0.196 0.000 2.468 303 I HA 0.619 4.789 4.170 0.000 0.000 0.285 303 I C 0.645 176.682 176.117 -0.132 0.000 1.039 303 I CA -0.327 60.862 61.300 -0.185 0.000 1.074 303 I CB 1.415 39.224 38.000 -0.317 0.000 1.228 303 I HN 0.996 nan 8.210 nan 0.000 0.436 304 G N 5.730 114.485 108.800 -0.076 0.000 2.443 304 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 304 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 304 G C -0.846 174.032 174.900 -0.037 0.000 1.176 304 G CA -0.740 44.332 45.100 -0.047 0.000 1.074 304 G HN 0.502 nan 8.290 nan 0.000 0.577 305 E N 0.685 120.867 120.200 -0.029 0.000 2.046 305 E HA 0.533 4.883 4.350 0.000 0.000 0.279 305 E C -0.394 176.191 176.600 -0.025 0.000 0.989 305 E CA 0.006 56.391 56.400 -0.025 0.000 0.798 305 E CB 0.873 30.562 29.700 -0.019 0.000 1.086 305 E HN 0.670 nan 8.360 nan 0.000 0.399 306 c N 3.262 121.847 118.600 -0.026 0.000 3.154 306 c HA 0.558 5.128 4.570 0.000 0.000 0.312 306 c C -2.236 171.842 174.090 -0.020 0.000 1.349 306 c CA -1.477 54.842 56.329 -0.016 0.000 1.518 306 c CB 1.553 44.057 42.510 -0.010 0.000 1.934 306 c HN 0.549 nan 8.230 nan 0.000 0.462 307 P HA 0.317 nan 4.420 nan 0.000 0.278 307 P C -1.008 176.288 177.300 -0.007 0.000 1.238 307 P CA -0.364 62.712 63.100 -0.039 0.000 0.794 307 P CB 0.480 32.183 31.700 0.006 0.000 0.955 308 K N 2.826 123.173 120.400 -0.088 0.000 2.436 308 K HA -0.013 4.307 4.320 0.000 0.000 0.282 308 K C -0.685 176.012 176.600 0.161 0.000 1.044 308 K CA 0.001 56.291 56.287 0.005 0.000 1.028 308 K CB -0.494 31.945 32.500 -0.102 0.000 0.919 308 K HN 0.314 nan 8.250 nan 0.000 0.474 309 Y N 4.079 124.428 120.300 0.082 0.000 2.480 309 Y HA 0.385 4.936 4.550 0.000 0.000 0.338 309 Y C -0.540 175.440 175.900 0.133 0.000 1.220 309 Y CA 0.127 58.288 58.100 0.102 0.000 1.430 309 Y CB 0.739 39.237 38.460 0.064 0.000 1.311 309 Y HN 0.396 nan 8.280 nan 0.000 0.575 310 V N 6.094 125.439 119.914 -0.948 0.000 3.147 310 V HA 0.228 4.348 4.120 0.000 0.000 0.299 310 V C -0.252 175.343 176.094 -0.833 0.000 1.302 310 V CA -1.119 60.798 62.300 -0.640 0.000 1.015 310 V CB 2.454 34.142 31.823 -0.226 0.000 1.086 310 V HN 0.868 nan 8.190 nan 0.000 0.437 311 K N 1.654 121.782 120.400 -0.454 0.000 2.525 311 K HA 0.190 4.510 4.320 0.000 0.000 0.192 311 K C 0.655 177.149 176.600 -0.176 0.000 1.029 311 K CA 0.126 56.259 56.287 -0.257 0.000 1.029 311 K CB 0.111 32.547 32.500 -0.106 0.000 0.814 311 K HN 0.618 nan 8.250 nan 0.000 0.503 312 S N 0.402 115.978 115.700 -0.207 0.000 2.568 312 S HA -0.023 4.447 4.470 0.000 0.000 0.282 312 S C 1.161 175.697 174.600 -0.107 0.000 1.338 312 S CA -0.056 58.050 58.200 -0.157 0.000 1.045 312 S CB 1.296 64.371 63.200 -0.209 0.000 0.873 312 S HN 0.144 nan 8.310 nan 0.000 0.516 313 T N 1.417 115.924 114.554 -0.079 0.000 3.039 313 T HA 0.164 4.515 4.350 0.000 0.000 0.250 313 T C 0.499 175.171 174.700 -0.047 0.000 1.052 313 T CA 0.592 62.663 62.100 -0.048 0.000 1.125 313 T CB 0.065 68.911 68.868 -0.037 0.000 0.908 313 T HN 0.502 nan 8.240 nan 0.000 0.473 314 K N 0.682 121.043 120.400 -0.065 0.000 2.498 314 K HA 0.551 4.872 4.320 0.000 0.000 0.254 314 K C -2.071 174.474 176.600 -0.091 0.000 0.933 314 K CA -0.603 55.648 56.287 -0.060 0.000 0.806 314 K CB 1.462 33.935 32.500 -0.045 0.000 1.301 314 K HN 0.022 nan 8.250 nan 0.000 0.432 315 L N 4.570 125.742 121.223 -0.085 0.000 2.490 315 L HA 0.341 4.681 4.340 0.000 0.000 0.261 315 L C -1.009 175.827 176.870 -0.057 0.000 1.232 315 L CA -0.409 54.361 54.840 -0.117 0.000 0.892 315 L CB 1.405 43.331 42.059 -0.221 0.000 1.085 315 L HN 0.580 nan 8.230 nan 0.000 0.491 316 R N 2.879 123.355 120.500 -0.040 0.000 2.387 316 R HA 0.610 4.950 4.340 0.000 0.000 0.314 316 R C -0.954 175.341 176.300 -0.009 0.000 0.958 316 R CA -0.533 55.559 56.100 -0.013 0.000 0.846 316 R CB 1.874 32.169 30.300 -0.009 0.000 1.147 316 R HN 0.427 nan 8.270 nan 0.000 0.447 317 M N 4.040 123.645 119.600 0.007 0.000 2.180 317 M HA 0.416 4.897 4.480 0.000 0.000 0.350 317 M C -0.690 175.623 176.300 0.020 0.000 1.125 317 M CA -0.452 54.855 55.300 0.011 0.000 1.031 317 M CB 1.590 34.203 32.600 0.023 0.000 1.623 317 M HN 0.816 nan 8.290 nan 0.000 0.451 318 A N 3.314 126.143 122.820 0.017 0.000 2.450 318 A HA 0.413 4.733 4.320 0.000 0.000 0.255 318 A C 0.791 178.395 177.584 0.033 0.000 1.096 318 A CA 0.035 52.089 52.037 0.028 0.000 0.778 318 A CB -0.049 18.962 19.000 0.018 0.000 1.031 318 A HN 0.985 nan 8.150 nan 0.000 0.494 319 T N 0.782 115.369 114.554 0.056 0.000 3.056 319 T HA 0.344 4.695 4.350 0.000 0.000 0.243 319 T C 1.247 175.972 174.700 0.042 0.000 0.995 319 T CA 0.634 62.759 62.100 0.041 0.000 1.091 319 T CB -0.543 68.351 68.868 0.043 0.000 0.990 319 T HN 0.896 nan 8.240 nan 0.000 0.464 320 G N 2.246 111.117 108.800 0.119 0.000 2.546 320 G HA2 0.624 4.584 3.960 0.000 0.000 0.239 320 G HA3 0.624 4.584 3.960 0.000 0.000 0.239 320 G C -0.240 174.724 174.900 0.107 0.000 1.476 320 G CA -0.614 44.584 45.100 0.162 0.000 1.064 320 G HN 0.710 nan 8.290 nan 0.000 0.561 321 L N -3.019 118.280 121.223 0.128 0.000 2.260 321 L HA 0.719 5.059 4.340 0.000 0.000 0.265 321 L C 0.540 177.427 176.870 0.029 0.000 1.015 321 L CA -1.343 53.519 54.840 0.036 0.000 0.826 321 L CB 1.372 43.417 42.059 -0.023 0.000 1.373 321 L HN 0.414 nan 8.230 nan 0.000 0.450 322 R N 1.393 121.874 120.500 -0.032 0.000 2.502 322 R HA -0.025 4.315 4.340 0.000 0.000 0.292 322 R C -0.494 175.810 176.300 0.007 0.000 0.998 322 R CA 0.079 56.164 56.100 -0.023 0.000 1.056 322 R CB 0.093 30.360 30.300 -0.055 0.000 0.939 322 R HN 0.734 nan 8.270 nan 0.000 0.411 323 N N 5.395 124.108 118.700 0.021 0.000 2.437 323 N HA 0.110 4.850 4.740 0.000 0.000 0.243 323 N C -0.910 174.620 175.510 0.033 0.000 1.041 323 N CA -0.314 52.752 53.050 0.027 0.000 0.940 323 N CB 0.574 39.059 38.487 -0.002 0.000 1.133 323 N HN 0.438 nan 8.380 nan 0.000 0.506 324 I N 5.785 126.401 120.570 0.078 0.000 2.620 324 I HA 0.261 4.431 4.170 0.000 0.000 0.280 324 I C -1.627 174.509 176.117 0.033 0.000 1.143 324 I CA -1.677 59.668 61.300 0.075 0.000 1.163 324 I CB 0.432 38.523 38.000 0.152 0.000 1.461 324 I HN 0.414 nan 8.210 nan 0.000 0.530 325 P HA -0.008 nan 4.420 nan 0.000 0.219 325 P C 0.930 178.212 177.300 -0.029 0.000 1.150 325 P CA 0.796 63.875 63.100 -0.034 0.000 0.814 325 P CB 0.390 32.067 31.700 -0.039 0.000 0.787 326 A N -0.292 122.520 122.820 -0.014 0.000 2.415 326 A HA -0.238 4.083 4.320 0.000 0.000 0.292 326 A C 0.525 178.097 177.584 -0.020 0.000 1.452 326 A CA 0.829 52.858 52.037 -0.013 0.000 0.750 326 A CB -1.913 17.079 19.000 -0.013 0.000 1.099 326 A HN 0.375 nan 8.150 nan 0.000 0.391 327 R N 0.000 120.489 120.500 -0.019 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 327 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535