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_G 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 -0.001 0.000 0.688 6 T N -0.670 113.882 114.554 -0.003 0.000 2.971 6 T HA 0.732 5.082 4.350 0.000 0.000 0.304 6 T C -0.559 174.138 174.700 -0.004 0.000 1.038 6 T CA -0.763 61.335 62.100 -0.003 0.000 1.007 6 T CB 1.394 70.260 68.868 -0.004 0.000 1.055 6 T HN 0.359 nan 8.240 nan 0.000 0.451 7 I N 2.580 123.149 120.570 -0.003 0.000 2.404 7 I HA 0.673 4.843 4.170 0.000 0.000 0.293 7 I C -0.769 175.346 176.117 -0.003 0.000 0.992 7 I CA -0.672 60.627 61.300 -0.003 0.000 1.149 7 I CB 0.769 38.769 38.000 -0.000 0.000 1.315 7 I HN 0.909 nan 8.210 nan 0.000 0.446 8 C N 6.671 125.967 119.300 -0.006 0.000 2.562 8 C HA 0.622 5.082 4.460 0.000 0.000 0.332 8 C C -0.369 174.618 174.990 -0.004 0.000 1.201 8 C CA -0.681 58.332 59.018 -0.008 0.000 1.803 8 C CB 1.326 29.055 27.740 -0.019 0.000 2.328 8 C HN 0.519 nan 8.230 nan 0.000 0.500 9 I N 2.097 122.669 120.570 0.003 0.000 2.362 9 I HA 0.696 4.867 4.170 0.000 0.000 0.289 9 I C 0.667 176.791 176.117 0.012 0.000 0.994 9 I CA 0.604 61.914 61.300 0.017 0.000 1.158 9 I CB 1.021 39.041 38.000 0.033 0.000 1.315 9 I HN 0.912 nan 8.210 nan 0.000 0.451 10 G N 4.760 113.560 108.800 0.001 0.000 2.766 10 G HA2 0.708 4.668 3.960 0.000 0.000 0.288 10 G HA3 0.708 4.668 3.960 0.000 0.000 0.288 10 G C -1.842 173.065 174.900 0.011 0.000 1.408 10 G CA -0.539 44.515 45.100 -0.076 0.000 0.852 10 G HN 0.404 nan 8.290 nan 0.000 0.487 11 Y N -2.001 118.318 120.300 0.032 0.000 2.570 11 Y HA 0.752 5.302 4.550 0.000 0.000 0.345 11 Y C 0.035 175.982 175.900 0.077 0.000 1.014 11 Y CA -1.616 56.518 58.100 0.057 0.000 1.063 11 Y CB 0.791 39.280 38.460 0.049 0.000 1.272 11 Y HN 0.789 nan 8.280 nan 0.000 0.477 12 H N 1.219 120.406 119.070 0.196 0.000 2.929 12 H HA 0.541 5.097 4.556 0.000 0.000 0.358 12 H C -0.844 174.592 175.328 0.180 0.000 1.111 12 H CA 0.784 56.915 56.048 0.138 0.000 1.409 12 H CB 0.515 30.360 29.762 0.137 0.000 1.373 12 H HN 1.040 nan 8.280 nan 0.000 0.610 13 A N 3.754 126.172 122.820 -0.670 0.000 2.606 13 A HA 0.557 4.877 4.320 0.000 0.000 0.293 13 A C -1.118 176.103 177.584 -0.605 0.000 1.082 13 A CA -0.302 51.497 52.037 -0.396 0.000 0.685 13 A CB 1.534 20.428 19.000 -0.175 0.000 1.284 13 A HN 1.045 nan 8.150 nan 0.000 0.408 14 N N -1.032 117.515 118.700 -0.255 0.000 3.449 14 N HA 0.242 4.982 4.740 0.000 0.000 0.312 14 N C -0.288 175.183 175.510 -0.065 0.000 1.557 14 N CA -0.051 52.915 53.050 -0.140 0.000 0.864 14 N CB -0.066 38.409 38.487 -0.020 0.000 1.799 14 N HN 0.421 nan 8.380 nan 0.000 0.554 15 N N -1.309 117.367 118.700 -0.040 0.000 2.373 15 N HA 0.107 4.847 4.740 0.000 0.000 0.181 15 N C -0.054 175.437 175.510 -0.032 0.000 1.082 15 N CA 0.032 53.064 53.050 -0.031 0.000 0.885 15 N CB -0.083 38.390 38.487 -0.023 0.000 0.977 15 N HN 0.524 nan 8.380 nan 0.000 0.462 16 S N 0.061 115.735 115.700 -0.044 0.000 2.599 16 S HA -0.023 4.447 4.470 0.000 0.000 0.303 16 S C 0.994 175.577 174.600 -0.028 0.000 1.267 16 S CA 0.593 58.763 58.200 -0.049 0.000 1.055 16 S CB 0.144 63.294 63.200 -0.083 0.000 0.790 16 S HN 0.567 nan 8.310 nan 0.000 0.500 17 T N 0.573 115.113 114.554 -0.023 0.000 3.084 17 T HA 0.245 4.595 4.350 0.000 0.000 0.270 17 T C -0.276 174.418 174.700 -0.010 0.000 1.008 17 T CA -0.573 61.518 62.100 -0.014 0.000 0.900 17 T CB -0.162 68.699 68.868 -0.013 0.000 1.084 17 T HN 0.521 nan 8.240 nan 0.000 0.538 18 D N 3.985 124.378 120.400 -0.012 0.000 2.488 18 D HA 0.274 4.915 4.640 0.000 0.000 0.238 18 D C 0.545 176.845 176.300 0.000 0.000 1.138 18 D CA 0.791 54.788 54.000 -0.005 0.000 0.873 18 D CB 1.045 41.842 40.800 -0.004 0.000 1.183 18 D HN 0.567 nan 8.370 nan 0.000 0.458 19 T N -1.798 112.756 114.554 0.000 0.000 2.893 19 T HA 0.698 5.048 4.350 0.000 0.000 0.291 19 T C -0.121 174.579 174.700 0.000 0.000 1.028 19 T CA -0.930 61.170 62.100 0.001 0.000 0.995 19 T CB 1.487 70.354 68.868 -0.003 0.000 1.051 19 T HN 0.237 nan 8.240 nan 0.000 0.470 20 V N -1.392 118.522 119.914 0.000 0.000 3.160 20 V HA 0.783 4.904 4.120 0.000 0.000 0.310 20 V C -1.534 174.556 176.094 -0.007 0.000 1.181 20 V CA -1.083 61.215 62.300 -0.003 0.000 1.047 20 V CB 2.246 34.071 31.823 0.002 0.000 1.068 20 V HN 0.945 nan 8.190 nan 0.000 0.441 21 D N 1.605 121.998 120.400 -0.012 0.000 2.198 21 D HA 0.703 5.343 4.640 0.000 0.000 0.247 21 D C -0.028 176.263 176.300 -0.015 0.000 1.010 21 D CA 0.106 54.097 54.000 -0.015 0.000 0.880 21 D CB 2.289 43.077 40.800 -0.020 0.000 1.209 21 D HN 1.066 nan 8.370 nan 0.000 0.451 22 T N -2.997 111.548 114.554 -0.014 0.000 2.883 22 T HA 0.277 4.628 4.350 0.000 0.000 0.284 22 T C 0.856 175.547 174.700 -0.015 0.000 1.041 22 T CA -0.687 61.405 62.100 -0.014 0.000 1.007 22 T CB 1.102 69.963 68.868 -0.012 0.000 1.220 22 T HN 0.039 nan 8.240 nan 0.000 0.552 23 V N 0.071 119.976 119.914 -0.014 0.000 2.719 23 V HA 0.184 4.304 4.120 0.000 0.000 0.252 23 V C 1.771 177.857 176.094 -0.013 0.000 1.065 23 V CA 1.174 63.465 62.300 -0.014 0.000 1.086 23 V CB -0.977 30.838 31.823 -0.014 0.000 0.700 23 V HN 0.763 nan 8.190 nan 0.000 0.467 24 L N -0.534 120.681 121.223 -0.012 0.000 2.408 24 L HA 0.350 4.690 4.340 0.000 0.000 0.215 24 L C 0.992 177.856 176.870 -0.011 0.000 1.081 24 L CA 0.467 55.300 54.840 -0.011 0.000 0.840 24 L CB 0.233 42.286 42.059 -0.011 0.000 1.002 24 L HN 0.340 nan 8.230 nan 0.000 0.468 25 E N 0.435 120.628 120.200 -0.011 0.000 2.308 25 E HA 0.333 4.684 4.350 0.000 0.000 0.275 25 E C -1.188 175.405 176.600 -0.011 0.000 0.890 25 E CA -0.621 55.773 56.400 -0.010 0.000 0.754 25 E CB 1.974 31.669 29.700 -0.009 0.000 1.207 25 E HN -0.051 nan 8.360 nan 0.000 0.426 26 K N 2.327 122.721 120.400 -0.010 0.000 2.118 26 K HA 0.365 4.686 4.320 0.000 0.000 0.254 26 K C -0.553 176.042 176.600 -0.009 0.000 0.961 26 K CA -0.840 55.440 56.287 -0.011 0.000 0.876 26 K CB 0.788 33.281 32.500 -0.012 0.000 1.077 26 K HN 0.530 nan 8.250 nan 0.000 0.440 27 N N 0.463 119.157 118.700 -0.009 0.000 2.642 27 N HA -0.161 4.579 4.740 0.000 0.000 0.269 27 N C -1.222 174.286 175.510 -0.004 0.000 1.073 27 N CA 0.412 53.458 53.050 -0.007 0.000 0.748 27 N CB -0.981 37.502 38.487 -0.007 0.000 0.894 27 N HN 0.187 nan 8.380 nan 0.000 0.548 28 V N 1.507 121.419 119.914 -0.003 0.000 2.350 28 V HA 0.182 4.303 4.120 0.000 0.000 0.276 28 V C 0.936 177.032 176.094 0.004 0.000 1.028 28 V CA -0.477 61.822 62.300 -0.001 0.000 0.860 28 V CB 1.761 33.583 31.823 -0.002 0.000 0.990 28 V HN 0.288 nan 8.190 nan 0.000 0.453 29 T N 5.623 120.181 114.554 0.006 0.000 2.853 29 T HA 0.392 4.742 4.350 0.000 0.000 0.298 29 T C 0.002 174.713 174.700 0.019 0.000 0.978 29 T CA -0.011 62.094 62.100 0.009 0.000 1.152 29 T CB 0.828 69.700 68.868 0.006 0.000 0.914 29 T HN 0.746 nan 8.240 nan 0.000 0.539 30 V N 0.917 120.846 119.914 0.025 0.000 2.914 30 V HA 0.636 4.756 4.120 0.000 0.000 0.314 30 V C 1.272 177.404 176.094 0.063 0.000 1.084 30 V CA -0.442 61.888 62.300 0.050 0.000 0.963 30 V CB 1.379 33.234 31.823 0.053 0.000 1.025 30 V HN 0.849 nan 8.190 nan 0.000 0.432 31 T N 0.046 114.679 114.554 0.133 0.000 2.708 31 T HA -0.034 4.316 4.350 0.000 0.000 0.266 31 T C 0.618 175.301 174.700 -0.028 0.000 1.037 31 T CA 1.805 64.003 62.100 0.163 0.000 1.146 31 T CB -0.565 68.604 68.868 0.501 0.000 0.865 31 T HN 0.921 nan 8.240 nan 0.000 0.435 32 H N 0.044 119.152 119.070 0.063 0.000 2.895 32 H HA 0.762 5.318 4.556 0.000 0.000 0.373 32 H C -0.458 174.885 175.328 0.024 0.000 1.174 32 H CA -0.430 55.641 56.048 0.038 0.000 1.144 32 H CB 2.221 31.997 29.762 0.024 0.000 1.793 32 H HN 0.518 nan 8.280 nan 0.000 0.551 33 S N -0.036 115.744 115.700 0.133 0.000 2.636 33 S HA 0.667 5.138 4.470 0.000 0.000 0.266 33 S C -1.353 173.283 174.600 0.060 0.000 1.147 33 S CA -0.502 57.744 58.200 0.078 0.000 0.815 33 S CB 0.877 64.106 63.200 0.049 0.000 1.119 33 S HN 0.984 nan 8.310 nan 0.000 0.470 34 V N -0.751 119.190 119.914 0.045 0.000 2.760 34 V HA 0.659 4.779 4.120 0.000 0.000 0.309 34 V C -0.568 175.547 176.094 0.036 0.000 1.077 34 V CA -0.797 61.526 62.300 0.039 0.000 0.910 34 V CB 1.413 33.259 31.823 0.037 0.000 1.008 34 V HN 1.108 nan 8.190 nan 0.000 0.424 35 N N 2.753 121.473 118.700 0.034 0.000 2.499 35 N HA 0.491 5.231 4.740 0.000 0.000 0.281 35 N C 0.153 175.695 175.510 0.054 0.000 1.098 35 N CA -0.684 52.388 53.050 0.036 0.000 0.979 35 N CB 1.442 39.947 38.487 0.029 0.000 1.121 35 N HN 0.847 nan 8.380 nan 0.000 0.466 36 L N 2.668 123.938 121.223 0.078 0.000 2.731 36 L HA 0.258 4.598 4.340 0.000 0.000 0.240 36 L C -0.166 176.817 176.870 0.189 0.000 1.120 36 L CA -0.122 54.800 54.840 0.137 0.000 0.913 36 L CB 0.356 42.541 42.059 0.209 0.000 1.213 36 L HN 0.488 nan 8.230 nan 0.000 0.515 37 L N 1.279 122.572 121.223 0.118 0.000 2.276 37 L HA 0.380 4.720 4.340 0.000 0.000 0.286 37 L C -0.022 176.893 176.870 0.075 0.000 1.024 37 L CA -0.282 54.621 54.840 0.105 0.000 0.826 37 L CB 1.059 43.137 42.059 0.033 0.000 1.211 37 L HN -0.097 nan 8.230 nan 0.000 0.422 38 E N 2.565 122.817 120.200 0.086 0.000 2.223 38 E HA 0.190 4.540 4.350 0.000 0.000 0.282 38 E C -0.316 176.331 176.600 0.079 0.000 1.046 38 E CA 0.035 56.478 56.400 0.071 0.000 0.857 38 E CB 0.735 30.478 29.700 0.072 0.000 1.055 38 E HN 0.620 nan 8.360 nan 0.000 0.409 39 D N 1.590 122.028 120.400 0.064 0.000 2.513 39 D HA 0.118 4.758 4.640 0.000 0.000 0.222 39 D C -0.595 175.745 176.300 0.068 0.000 1.210 39 D CA -0.360 53.684 54.000 0.074 0.000 0.825 39 D CB 0.145 40.973 40.800 0.046 0.000 1.037 39 D HN 0.093 nan 8.370 nan 0.000 0.506 40 S N 0.083 115.816 115.700 0.054 0.000 2.472 40 S HA 0.608 5.079 4.470 0.000 0.000 0.303 40 S C -0.794 173.841 174.600 0.058 0.000 1.099 40 S CA -0.784 57.416 58.200 -0.000 0.000 1.077 40 S CB 1.036 64.223 63.200 -0.021 0.000 1.031 40 S HN 0.582 nan 8.310 nan 0.000 0.487 41 H N -0.266 118.810 119.070 0.010 0.000 2.980 41 H HA 0.600 5.156 4.556 0.000 0.000 0.367 41 H C -0.470 174.850 175.328 -0.014 0.000 1.206 41 H CA -1.163 54.885 56.048 0.001 0.000 1.126 41 H CB 0.674 30.440 29.762 0.006 0.000 1.838 41 H HN 0.606 nan 8.280 nan 0.000 0.552 45 K N 0.074 120.487 120.400 0.022 0.000 2.444 45 K HA 0.721 5.041 4.320 0.000 0.000 0.252 45 K C -0.773 175.858 176.600 0.051 0.000 0.993 45 K CA -0.887 55.395 56.287 -0.009 0.000 0.847 45 K CB 2.457 34.863 32.500 -0.157 0.000 1.340 45 K HN -0.027 nan 8.250 nan 0.000 0.446 46 L N 1.825 123.114 121.223 0.109 0.000 2.276 46 L HA 0.408 4.748 4.340 0.000 0.000 0.286 46 L C -0.570 176.391 176.870 0.152 0.000 1.061 46 L CA -0.686 54.234 54.840 0.134 0.000 0.807 46 L CB 0.829 42.967 42.059 0.132 0.000 1.177 46 L HN 0.670 nan 8.230 nan 0.000 0.429 47 C N 2.082 121.485 119.300 0.172 0.000 2.822 47 C HA 0.547 5.008 4.460 0.000 0.000 0.341 47 C C 1.050 176.148 174.990 0.180 0.000 1.301 47 C CA -0.869 58.235 59.018 0.144 0.000 1.706 47 C CB 2.146 29.946 27.740 0.100 0.000 2.178 47 C HN 0.844 nan 8.230 nan 0.000 0.481 48 R N 0.491 121.061 120.500 0.117 0.000 2.244 48 R HA 0.128 4.468 4.340 0.000 0.000 0.111 48 R C 0.513 176.901 176.300 0.146 0.000 0.601 48 R CA -0.282 55.882 56.100 0.108 0.000 1.800 48 R CB -0.172 30.163 30.300 0.059 0.000 0.620 48 R HN 0.558 nan 8.270 nan 0.000 0.671 49 K N 1.229 121.663 120.400 0.057 0.000 3.766 49 K HA -0.253 4.067 4.320 0.000 0.000 0.198 49 K C 0.689 177.309 176.600 0.033 0.000 0.358 49 K CA 0.788 57.098 56.287 0.038 0.000 0.775 49 K CB -1.241 31.278 32.500 0.032 0.000 0.807 49 K HN 0.846 nan 8.250 nan 0.000 0.383 50 G N 0.223 109.045 108.800 0.037 0.000 2.320 50 G HA2 -0.310 3.650 3.960 0.000 0.000 0.242 50 G HA3 -0.310 3.650 3.960 0.000 0.000 0.242 50 G C 0.310 175.225 174.900 0.024 0.000 1.033 50 G CA 0.038 45.154 45.100 0.027 0.000 0.620 50 G HN 0.390 nan 8.290 nan 0.000 0.517 51 I N 2.219 122.806 120.570 0.029 0.000 2.365 51 I HA 0.565 4.735 4.170 0.000 0.000 0.291 51 I C 0.960 177.085 176.117 0.013 0.000 1.004 51 I CA -0.263 61.046 61.300 0.015 0.000 1.311 51 I CB 1.606 39.609 38.000 0.006 0.000 1.401 51 I HN 0.349 nan 8.210 nan 0.000 0.491 52 A N 9.167 131.978 122.820 -0.016 0.000 2.340 52 A HA 0.596 4.916 4.320 0.000 0.000 0.268 52 A C -2.329 175.164 177.584 -0.151 0.000 1.100 52 A CA -1.324 50.674 52.037 -0.065 0.000 0.803 52 A CB -0.021 18.947 19.000 -0.053 0.000 1.043 52 A HN 0.450 nan 8.150 nan 0.000 0.488 53 P HA 0.289 nan 4.420 nan 0.000 0.276 53 P C -0.803 176.261 177.300 -0.392 0.000 1.252 53 P CA -0.452 62.254 63.100 -0.656 0.000 0.802 53 P CB 0.858 31.624 31.700 -1.558 0.000 1.035 54 L N 1.710 122.669 121.223 -0.441 0.000 2.265 54 L HA 0.245 4.585 4.340 0.000 0.000 0.288 54 L C -0.029 176.525 176.870 -0.527 0.000 1.058 54 L CA 0.222 54.739 54.840 -0.538 0.000 0.809 54 L CB 0.116 41.563 42.059 -1.019 0.000 1.179 54 L HN 0.234 nan 8.230 nan 0.000 0.429 55 Q N 5.771 125.330 119.800 -0.402 0.000 2.398 55 Q HA 0.273 4.613 4.340 0.000 0.000 0.251 55 Q C 0.640 176.438 176.000 -0.336 0.000 0.999 55 Q CA -0.250 55.362 55.803 -0.318 0.000 0.874 55 Q CB 1.421 30.032 28.738 -0.213 0.000 1.215 55 Q HN 0.794 nan 8.270 nan 0.000 0.470 56 L N 1.533 122.537 121.223 -0.365 0.000 2.291 56 L HA -0.040 4.300 4.340 0.000 0.000 0.214 56 L C 1.443 178.198 176.870 -0.192 0.000 1.120 56 L CA 0.762 55.403 54.840 -0.333 0.000 0.799 56 L CB -0.760 41.098 42.059 -0.335 0.000 0.925 56 L HN 1.010 nan 8.230 nan 0.000 0.446 57 G N 1.956 110.661 108.800 -0.158 0.000 2.646 57 G HA2 -0.439 3.521 3.960 0.000 0.000 0.324 57 G HA3 -0.439 3.521 3.960 0.000 0.000 0.324 57 G C 1.026 175.881 174.900 -0.075 0.000 1.195 57 G CA 0.746 45.784 45.100 -0.103 0.000 0.976 57 G HN 0.388 nan 8.290 nan 0.000 0.546 58 K N 0.909 121.275 120.400 -0.056 0.000 2.486 58 K HA 0.182 4.502 4.320 0.000 0.000 0.194 58 K C 0.905 177.486 176.600 -0.031 0.000 1.033 58 K CA 1.095 57.361 56.287 -0.035 0.000 1.004 58 K CB -0.620 31.868 32.500 -0.020 0.000 0.798 58 K HN 0.511 nan 8.250 nan 0.000 0.495 59 c N 2.246 120.819 118.600 -0.045 0.000 2.401 59 c HA 0.438 5.008 4.570 0.000 0.000 0.356 59 c C 0.277 174.343 174.090 -0.040 0.000 1.192 59 c CA -0.893 55.419 56.329 -0.027 0.000 2.028 59 c CB 1.117 43.620 42.510 -0.013 0.000 2.344 59 c HN 0.673 nan 8.230 nan 0.000 0.525 60 N N -0.039 118.661 118.700 -0.000 0.000 2.653 60 N HA 0.453 5.193 4.740 0.000 0.000 0.294 60 N C 0.639 176.199 175.510 0.082 0.000 1.305 60 N CA -0.819 52.238 53.050 0.012 0.000 0.827 60 N CB 0.208 38.714 38.487 0.031 0.000 1.415 60 N HN 0.343 nan 8.380 nan 0.000 0.546 61 I N -0.311 120.324 120.570 0.108 0.000 2.145 61 I HA -0.312 3.858 4.170 0.000 0.000 0.244 61 I C 2.224 178.455 176.117 0.189 0.000 1.075 61 I CA 2.052 63.474 61.300 0.204 0.000 1.332 61 I CB -1.864 36.153 38.000 0.028 0.000 1.033 61 I HN 0.790 nan 8.210 nan 0.000 0.410 62 A N 1.010 123.926 122.820 0.159 0.000 1.865 62 A HA -0.135 4.185 4.320 0.000 0.000 0.217 62 A C 2.541 180.161 177.584 0.059 0.000 1.191 62 A CA 2.089 54.160 52.037 0.056 0.000 0.623 62 A CB -1.427 17.437 19.000 -0.228 0.000 0.826 62 A HN 0.443 nan 8.150 nan 0.000 0.444 63 G N -1.670 107.169 108.800 0.065 0.000 2.422 63 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 63 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 63 G C 1.360 176.350 174.900 0.150 0.000 1.146 63 G CA 1.209 46.363 45.100 0.090 0.000 0.769 63 G HN 0.710 nan 8.290 nan 0.000 0.547 64 W N 1.342 122.615 121.300 -0.046 0.000 2.378 64 W HA 0.048 4.709 4.660 0.000 0.000 0.313 64 W C 2.222 178.728 176.519 -0.021 0.000 1.197 64 W CA 1.203 58.518 57.345 -0.050 0.000 1.304 64 W CB -0.661 28.732 29.460 -0.112 0.000 1.148 64 W HN 0.120 nan 8.180 nan 0.000 0.494 65 L N 0.298 121.348 121.223 -0.288 0.000 2.156 65 L HA -0.158 4.182 4.340 0.000 0.000 0.208 65 L C 2.452 179.242 176.870 -0.133 0.000 1.095 65 L CA 0.896 55.439 54.840 -0.496 0.000 0.770 65 L CB -0.801 40.926 42.059 -0.554 0.000 0.914 65 L HN 0.062 nan 8.230 nan 0.000 0.439 66 L N -0.535 120.619 121.223 -0.115 0.000 2.270 66 L HA 0.086 4.427 4.340 0.000 0.000 0.210 66 L C 1.334 178.159 176.870 -0.075 0.000 1.104 66 L CA 0.790 55.492 54.840 -0.231 0.000 0.804 66 L CB -0.328 41.374 42.059 -0.594 0.000 0.937 66 L HN 0.476 nan 8.230 nan 0.000 0.450 67 G N 0.540 109.366 108.800 0.043 0.000 2.167 67 G HA2 -0.240 3.720 3.960 0.000 0.000 0.194 67 G HA3 -0.240 3.720 3.960 0.000 0.000 0.194 67 G C -0.013 174.962 174.900 0.126 0.000 1.027 67 G CA -0.218 44.929 45.100 0.078 0.000 0.717 67 G HN 0.296 nan 8.290 nan 0.000 0.501 68 N N 0.719 119.525 118.700 0.176 0.000 2.359 68 N HA 0.108 4.848 4.740 0.000 0.000 0.261 68 N C -0.405 175.095 175.510 -0.017 0.000 1.267 68 N CA -0.748 52.353 53.050 0.086 0.000 0.864 68 N CB 1.050 39.593 38.487 0.094 0.000 1.063 68 N HN 0.102 nan 8.380 nan 0.000 0.474 69 P HA -0.133 nan 4.420 nan 0.000 0.218 69 P C 0.524 177.738 177.300 -0.144 0.000 1.146 69 P CA 1.176 64.159 63.100 -0.195 0.000 0.813 69 P CB 0.268 31.867 31.700 -0.169 0.000 0.778 70 E N -1.686 118.514 120.200 0.001 0.000 2.478 70 E HA -0.046 4.304 4.350 0.000 0.000 0.198 70 E C 0.643 177.262 176.600 0.031 0.000 1.046 70 E CA 0.647 57.083 56.400 0.060 0.000 0.870 70 E CB -0.452 29.282 29.700 0.056 0.000 0.818 70 E HN 0.329 nan 8.360 nan 0.000 0.527 71 c N 0.950 119.559 118.600 0.015 0.000 2.760 71 c HA 0.198 4.769 4.570 0.000 0.000 0.293 71 c C 1.501 175.610 174.090 0.031 0.000 1.383 71 c CA -0.933 55.416 56.329 0.033 0.000 1.771 71 c CB -0.523 42.036 42.510 0.081 0.000 2.353 71 c HN 0.209 nan 8.230 nan 0.000 0.578 72 D N 2.944 123.336 120.400 -0.013 0.000 2.158 72 D HA -0.101 4.539 4.640 0.000 0.000 0.197 72 D C -0.565 175.744 176.300 0.015 0.000 0.995 72 D CA 1.628 55.614 54.000 -0.023 0.000 0.846 72 D CB -1.100 39.652 40.800 -0.080 0.000 0.941 72 D HN 0.321 nan 8.370 nan 0.000 0.456 73 P HA -0.051 nan 4.420 nan 0.000 0.223 73 P C 1.291 178.602 177.300 0.018 0.000 1.144 73 P CA 0.739 63.848 63.100 0.015 0.000 0.783 73 P CB 0.001 31.701 31.700 0.000 0.000 0.771 74 L N -2.247 118.998 121.223 0.036 0.000 2.446 74 L HA 0.034 4.374 4.340 0.000 0.000 0.219 74 L C 2.160 179.148 176.870 0.196 0.000 1.116 74 L CA 0.221 55.097 54.840 0.060 0.000 0.844 74 L CB -0.686 41.388 42.059 0.025 0.000 0.970 74 L HN -0.059 nan 8.230 nan 0.000 0.457 75 L N 1.017 122.339 121.223 0.164 0.000 2.051 75 L HA -0.201 4.139 4.340 0.000 0.000 0.214 75 L C 0.155 177.141 176.870 0.194 0.000 1.076 75 L CA 1.680 56.618 54.840 0.163 0.000 0.758 75 L CB -1.771 40.312 42.059 0.041 0.000 0.890 75 L HN 0.353 nan 8.230 nan 0.000 0.433 76 P HA 0.002 nan 4.420 nan 0.000 0.227 76 P C 0.552 177.978 177.300 0.211 0.000 1.161 76 P CA 0.470 63.665 63.100 0.158 0.000 0.788 76 P CB 0.101 31.860 31.700 0.098 0.000 0.822 77 V N 2.333 122.379 119.914 0.219 0.000 2.557 77 V HA -0.029 4.091 4.120 0.000 0.000 0.301 77 V C 1.854 178.174 176.094 0.377 0.000 1.026 77 V CA 0.732 63.169 62.300 0.228 0.000 1.137 77 V CB -0.026 31.873 31.823 0.128 0.000 0.917 77 V HN 0.128 nan 8.190 nan 0.000 0.484 78 R N 2.282 122.964 120.500 0.305 0.000 2.316 78 R HA 0.199 4.539 4.340 0.000 0.000 0.201 78 R C 0.476 176.824 176.300 0.080 0.000 0.888 78 R CA 0.579 56.860 56.100 0.302 0.000 1.041 78 R CB 0.770 31.213 30.300 0.238 0.000 1.115 78 R HN 0.782 nan 8.270 nan 0.000 0.559 79 S N -0.382 115.359 115.700 0.068 0.000 2.588 79 S HA 0.664 5.134 4.470 0.000 0.000 0.275 79 S C -1.491 173.114 174.600 0.009 0.000 1.130 79 S CA -0.985 57.056 58.200 -0.264 0.000 0.855 79 S CB 1.728 64.794 63.200 -0.223 0.000 1.116 79 S HN 0.347 nan 8.310 nan 0.000 0.472 80 W N -0.314 120.902 121.300 -0.141 0.000 2.989 80 W HA 0.664 5.325 4.660 0.000 0.000 0.344 80 W C 0.301 176.749 176.519 -0.117 0.000 1.233 80 W CA -0.275 56.969 57.345 -0.169 0.000 1.187 80 W CB 0.386 29.696 29.460 -0.251 0.000 1.443 80 W HN 0.723 nan 8.180 nan 0.000 0.573 81 S N -0.471 115.284 115.700 0.093 0.000 2.483 81 S HA 0.350 4.820 4.470 0.000 0.000 0.221 81 S C -0.179 174.625 174.600 0.340 0.000 1.030 81 S CA 0.935 59.215 58.200 0.134 0.000 0.925 81 S CB -0.309 62.996 63.200 0.175 0.000 0.795 81 S HN 0.963 nan 8.310 nan 0.000 0.511 82 Y N -1.260 119.185 120.300 0.241 0.000 2.702 82 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 82 Y C -1.692 174.224 175.900 0.026 0.000 1.203 82 Y CA -1.822 56.372 58.100 0.157 0.000 1.072 82 Y CB 0.535 39.019 38.460 0.040 0.000 1.327 82 Y HN -0.039 nan 8.280 nan 0.000 0.456 83 I N 2.862 123.450 120.570 0.030 0.000 2.377 83 I HA 0.585 4.755 4.170 0.000 0.000 0.293 83 I C -0.919 175.123 176.117 -0.126 0.000 0.987 83 I CA -1.313 59.824 61.300 -0.273 0.000 1.185 83 I CB 1.801 39.578 38.000 -0.372 0.000 1.341 83 I HN 0.466 nan 8.210 nan 0.000 0.455 84 V N 5.939 125.719 119.914 -0.223 0.000 2.448 84 V HA 0.375 4.495 4.120 0.000 0.000 0.295 84 V C -0.164 175.829 176.094 -0.170 0.000 1.025 84 V CA -0.616 61.610 62.300 -0.123 0.000 0.859 84 V CB 1.718 33.490 31.823 -0.086 0.000 0.988 84 V HN 0.712 nan 8.190 nan 0.000 0.431 85 E N 1.838 121.966 120.200 -0.121 0.000 2.235 85 E HA 0.699 5.049 4.350 0.000 0.000 0.265 85 E C -0.443 176.109 176.600 -0.080 0.000 0.940 85 E CA -0.539 55.794 56.400 -0.112 0.000 0.819 85 E CB 2.434 32.078 29.700 -0.092 0.000 1.206 85 E HN 0.843 nan 8.360 nan 0.000 0.409 86 T N -1.877 112.636 114.554 -0.069 0.000 2.940 86 T HA 0.354 4.704 4.350 0.000 0.000 0.288 86 T C -2.234 172.443 174.700 -0.038 0.000 1.045 86 T CA -2.015 60.054 62.100 -0.051 0.000 1.018 86 T CB 1.523 70.361 68.868 -0.049 0.000 1.151 86 T HN 0.062 nan 8.240 nan 0.000 0.529 87 P HA 0.022 nan 4.420 nan 0.000 0.221 87 P C 0.491 177.780 177.300 -0.019 0.000 1.145 87 P CA 0.911 63.999 63.100 -0.020 0.000 0.795 87 P CB -0.152 31.540 31.700 -0.015 0.000 0.775 88 N N -1.971 116.715 118.700 -0.022 0.000 2.268 88 N HA 0.055 4.796 4.740 0.000 0.000 0.204 88 N C -0.297 175.199 175.510 -0.023 0.000 1.124 88 N CA 0.064 53.102 53.050 -0.020 0.000 0.838 88 N CB -0.173 38.303 38.487 -0.018 0.000 0.994 88 N HN -0.134 nan 8.380 nan 0.000 0.489 89 S N 1.348 117.030 115.700 -0.029 0.000 3.829 89 S HA -0.031 4.440 4.470 0.000 0.000 0.250 89 S C 1.263 175.851 174.600 -0.020 0.000 1.263 89 S CA -0.146 58.035 58.200 -0.032 0.000 0.955 89 S CB -0.347 62.827 63.200 -0.043 0.000 1.611 89 S HN 0.484 nan 8.310 nan 0.000 0.483 90 E N 1.565 121.755 120.200 -0.015 0.000 2.216 90 E HA 0.004 4.354 4.350 0.000 0.000 0.192 90 E C -0.185 176.410 176.600 -0.008 0.000 0.973 90 E CA 0.082 56.475 56.400 -0.011 0.000 0.851 90 E CB -0.170 29.525 29.700 -0.008 0.000 0.804 90 E HN 0.537 nan 8.360 nan 0.000 0.477 91 N N 1.399 120.097 118.700 -0.003 0.000 2.434 91 N HA 0.117 4.857 4.740 0.000 0.000 0.273 91 N C -0.095 175.422 175.510 0.012 0.000 1.210 91 N CA -0.215 52.840 53.050 0.007 0.000 0.992 91 N CB 1.107 39.602 38.487 0.014 0.000 1.355 91 N HN 0.291 nan 8.380 nan 0.000 0.495 92 G N 2.060 110.861 108.800 0.002 0.000 3.110 92 G HA2 0.277 4.237 3.960 0.000 0.000 0.207 92 G HA3 0.277 4.237 3.960 0.000 0.000 0.207 92 G C 0.202 175.108 174.900 0.009 0.000 1.841 92 G CA -0.537 44.553 45.100 -0.016 0.000 0.751 92 G HN 0.488 nan 8.290 nan 0.000 0.771 93 I N 0.485 121.034 120.570 -0.036 0.000 2.588 93 I HA 0.282 4.452 4.170 0.000 0.000 0.283 93 I C 1.125 177.310 176.117 0.114 0.000 1.119 93 I CA -0.796 60.510 61.300 0.010 0.000 1.419 93 I CB 1.277 39.220 38.000 -0.095 0.000 1.394 93 I HN 0.396 nan 8.210 nan 0.000 0.562 94 c N 3.088 121.803 118.600 0.190 0.000 2.700 94 c HA 0.261 4.831 4.570 0.000 0.000 0.297 94 c C 0.761 174.931 174.090 0.133 0.000 1.293 94 c CA -0.435 55.935 56.329 0.069 0.000 1.756 94 c CB -1.367 41.100 42.510 -0.072 0.000 2.210 94 c HN 0.799 nan 8.230 nan 0.000 0.553 95 Y N 4.846 125.257 120.300 0.185 0.000 2.341 95 Y HA 0.470 5.020 4.550 0.000 0.000 0.340 95 Y C -2.050 174.005 175.900 0.257 0.000 0.997 95 Y CA -2.698 55.539 58.100 0.229 0.000 1.149 95 Y CB 0.801 39.441 38.460 0.299 0.000 1.171 95 Y HN 0.129 nan 8.280 nan 0.000 0.494 96 P HA 0.204 nan 4.420 nan 0.000 0.263 96 P C -0.063 177.340 177.300 0.170 0.000 1.175 96 P CA 0.783 63.901 63.100 0.030 0.000 0.761 96 P CB 0.965 32.605 31.700 -0.100 0.000 0.794 97 G N 1.511 110.410 108.800 0.165 0.000 2.333 97 G HA2 0.242 4.202 3.960 0.000 0.000 0.288 97 G HA3 0.242 4.202 3.960 0.000 0.000 0.288 97 G C -2.179 172.800 174.900 0.132 0.000 1.286 97 G CA -0.566 44.618 45.100 0.140 0.000 0.865 97 G HN 0.552 nan 8.290 nan 0.000 0.506 98 D N -0.803 119.642 120.400 0.075 0.000 2.278 98 D HA 0.617 5.257 4.640 0.000 0.000 0.245 98 D C -1.162 175.199 176.300 0.102 0.000 1.052 98 D CA -0.469 53.577 54.000 0.076 0.000 0.834 98 D CB 1.423 42.237 40.800 0.023 0.000 1.194 98 D HN 0.287 nan 8.370 nan 0.000 0.481 99 F N 4.779 124.721 119.950 -0.012 0.000 2.334 99 F HA 0.350 4.877 4.527 0.000 0.000 0.365 99 F C -0.226 175.574 175.800 0.001 0.000 1.124 99 F CA -1.151 56.833 58.000 -0.026 0.000 1.166 99 F CB 0.298 39.185 39.000 -0.189 0.000 1.355 99 F HN 0.241 nan 8.300 nan 0.000 0.532 100 I N 5.925 126.590 120.570 0.159 0.000 2.683 100 I HA -0.066 4.104 4.170 0.000 0.000 0.286 100 I C 0.512 176.888 176.117 0.431 0.000 1.175 100 I CA 0.220 61.615 61.300 0.158 0.000 1.429 100 I CB -0.033 37.914 38.000 -0.089 0.000 1.371 100 I HN 0.576 nan 8.210 nan 0.000 0.569 101 D N 4.166 124.782 120.400 0.359 0.000 2.708 101 D HA -0.308 4.332 4.640 0.000 0.000 0.236 101 D C 0.881 177.493 176.300 0.521 0.000 1.146 101 D CA 0.653 54.909 54.000 0.426 0.000 0.662 101 D CB -1.075 39.972 40.800 0.411 0.000 1.059 101 D HN 0.685 nan 8.370 nan 0.000 0.428 102 Y N 0.878 121.274 120.300 0.159 0.000 2.145 102 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 102 Y C 2.038 177.815 175.900 -0.205 0.000 1.145 102 Y CA 2.258 60.224 58.100 -0.223 0.000 1.148 102 Y CB 0.079 38.308 38.460 -0.385 0.000 0.981 102 Y HN -0.033 nan 8.280 nan 0.000 0.507 103 E N 0.306 120.401 120.200 -0.175 0.000 2.118 103 E HA -0.178 4.172 4.350 0.000 0.000 0.195 103 E C 2.087 178.567 176.600 -0.199 0.000 0.992 103 E CA 1.509 57.758 56.400 -0.251 0.000 0.804 103 E CB -0.215 29.444 29.700 -0.068 0.000 0.741 103 E HN 0.470 nan 8.360 nan 0.000 0.458 104 E N 0.013 120.194 120.200 -0.032 0.000 2.106 104 E HA -0.133 4.217 4.350 0.000 0.000 0.192 104 E C 2.069 178.602 176.600 -0.111 0.000 0.984 104 E CA 0.466 56.902 56.400 0.060 0.000 0.806 104 E CB -0.237 29.649 29.700 0.310 0.000 0.750 104 E HN 0.189 nan 8.360 nan 0.000 0.458 105 L N 1.502 122.509 121.223 -0.361 0.000 2.046 105 L HA -0.154 4.186 4.340 0.000 0.000 0.208 105 L C 2.207 178.727 176.870 -0.583 0.000 1.077 105 L CA 1.687 55.996 54.840 -0.885 0.000 0.747 105 L CB -0.277 41.043 42.059 -1.232 0.000 0.896 105 L HN -0.065 nan 8.230 nan 0.000 0.432 106 R N -0.640 119.519 120.500 -0.569 0.000 2.096 106 R HA -0.197 4.143 4.340 0.000 0.000 0.235 106 R C 2.197 178.348 176.300 -0.249 0.000 1.127 106 R CA 1.421 57.258 56.100 -0.439 0.000 0.968 106 R CB -0.325 29.654 30.300 -0.535 0.000 0.861 106 R HN 0.376 nan 8.270 nan 0.000 0.440 107 E N 0.513 120.590 120.200 -0.204 0.000 2.106 107 E HA -0.160 4.190 4.350 0.000 0.000 0.192 107 E C 1.943 178.496 176.600 -0.077 0.000 0.984 107 E CA 1.148 57.485 56.400 -0.104 0.000 0.806 107 E CB 0.113 29.778 29.700 -0.058 0.000 0.750 107 E HN 0.142 nan 8.360 nan 0.000 0.458 108 Q N -0.253 119.478 119.800 -0.115 0.000 2.084 108 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 108 Q C 1.917 177.885 176.000 -0.053 0.000 0.978 108 Q CA 0.788 56.544 55.803 -0.079 0.000 0.844 108 Q CB -0.278 28.370 28.738 -0.150 0.000 0.898 108 Q HN 0.323 nan 8.270 nan 0.000 0.426 109 L N 0.740 121.914 121.223 -0.083 0.000 2.456 109 L HA -0.044 4.296 4.340 0.000 0.000 0.224 109 L C 1.941 178.875 176.870 0.108 0.000 1.148 109 L CA 1.062 55.924 54.840 0.037 0.000 0.825 109 L CB -0.888 41.187 42.059 0.027 0.000 0.937 109 L HN 0.113 nan 8.230 nan 0.000 0.450 110 S N -0.257 115.463 115.700 0.034 0.000 2.481 110 S HA -0.067 4.403 4.470 0.000 0.000 0.231 110 S C 1.648 176.281 174.600 0.056 0.000 0.996 110 S CA 1.068 59.299 58.200 0.051 0.000 0.942 110 S CB 0.038 63.240 63.200 0.004 0.000 0.768 110 S HN 0.619 nan 8.310 nan 0.000 0.520 111 S N 0.129 115.841 115.700 0.020 0.000 2.602 111 S HA 0.337 4.807 4.470 0.000 0.000 0.240 111 S C -0.003 174.557 174.600 -0.066 0.000 0.992 111 S CA -0.527 57.646 58.200 -0.046 0.000 0.971 111 S CB 0.129 63.276 63.200 -0.089 0.000 0.855 111 S HN 0.054 nan 8.310 nan 0.000 0.481 112 V N 3.285 123.214 119.914 0.024 0.000 2.407 112 V HA 0.381 4.501 4.120 0.000 0.000 0.278 112 V C 1.167 177.140 176.094 -0.201 0.000 1.037 112 V CA 0.017 62.312 62.300 -0.008 0.000 0.900 112 V CB 1.367 33.293 31.823 0.172 0.000 0.983 112 V HN 0.622 nan 8.190 nan 0.000 0.459 113 S N 2.410 117.884 115.700 -0.376 0.000 2.492 113 S HA 0.209 4.679 4.470 0.000 0.000 0.218 113 S C 0.595 174.584 174.600 -1.017 0.000 1.016 113 S CA 0.314 58.141 58.200 -0.621 0.000 0.916 113 S CB 0.220 63.218 63.200 -0.337 0.000 0.791 113 S HN 1.053 nan 8.310 nan 0.000 0.513 114 S N 0.355 115.599 115.700 -0.760 0.000 2.611 114 S HA 0.707 5.177 4.470 0.000 0.000 0.270 114 S C -1.419 173.080 174.600 -0.168 0.000 1.131 114 S CA -1.047 56.729 58.200 -0.707 0.000 0.826 114 S CB 0.903 63.875 63.200 -0.381 0.000 1.095 114 S HN 0.868 nan 8.310 nan 0.000 0.461 115 F N -1.119 118.864 119.950 0.054 0.000 2.741 115 F HA 0.857 5.384 4.527 0.000 0.000 0.313 115 F C -1.354 174.596 175.800 0.251 0.000 1.153 115 F CA -1.255 56.863 58.000 0.197 0.000 0.931 115 F CB 0.693 39.884 39.000 0.318 0.000 1.335 115 F HN 0.910 nan 8.300 nan 0.000 0.460 116 E N 1.193 121.724 120.200 0.552 0.000 2.165 116 E HA 0.441 4.791 4.350 0.000 0.000 0.266 116 E C -1.119 175.637 176.600 0.261 0.000 0.889 116 E CA -0.962 55.671 56.400 0.389 0.000 0.756 116 E CB 2.513 32.357 29.700 0.240 0.000 1.131 116 E HN 0.793 nan 8.360 nan 0.000 0.411 117 R N 4.479 125.059 120.500 0.134 0.000 2.248 117 R HA 0.316 4.656 4.340 0.000 0.000 0.328 117 R C -1.163 175.173 176.300 0.060 0.000 1.067 117 R CA -0.305 55.670 56.100 -0.208 0.000 0.924 117 R CB 0.208 30.378 30.300 -0.216 0.000 1.013 117 R HN 0.608 nan 8.270 nan 0.000 0.454 118 F N 0.035 119.881 119.950 -0.173 0.000 2.613 118 F HA 0.441 4.968 4.527 0.000 0.000 0.314 118 F C -0.789 174.835 175.800 -0.294 0.000 1.075 118 F CA -1.341 56.594 58.000 -0.108 0.000 0.945 118 F CB 1.287 40.214 39.000 -0.122 0.000 1.310 118 F HN 0.320 nan 8.300 nan 0.000 0.467 119 E N 2.532 122.487 120.200 -0.409 0.000 2.104 119 E HA 0.129 4.479 4.350 0.000 0.000 0.278 119 E C 0.719 176.977 176.600 -0.570 0.000 1.127 119 E CA -0.022 55.895 56.400 -0.804 0.000 0.897 119 E CB 1.224 30.558 29.700 -0.609 0.000 1.043 119 E HN 0.802 nan 8.360 nan 0.000 0.410 120 I N 3.507 123.568 120.570 -0.849 0.000 2.480 120 I HA -0.041 4.129 4.170 0.000 0.000 0.251 120 I C -0.102 175.483 176.117 -0.887 0.000 1.124 120 I CA 0.855 61.575 61.300 -0.968 0.000 1.444 120 I CB 0.455 37.716 38.000 -1.232 0.000 1.098 120 I HN 0.340 nan 8.210 nan 0.000 0.428 121 F N 1.951 121.711 119.950 -0.317 0.000 2.676 121 F HA 0.423 4.951 4.527 0.000 0.000 0.371 121 F C -2.401 173.275 175.800 -0.207 0.000 1.141 121 F CA -2.210 55.650 58.000 -0.234 0.000 1.133 121 F CB 0.779 39.708 39.000 -0.117 0.000 1.376 121 F HN -0.162 nan 8.300 nan 0.000 0.491 122 P HA -0.074 nan 4.420 nan 0.000 0.261 122 P C 0.836 178.136 177.300 -0.000 0.000 1.173 122 P CA 0.250 63.303 63.100 -0.078 0.000 0.760 122 P CB 0.881 32.536 31.700 -0.076 0.000 0.783 123 K N 3.842 124.282 120.400 0.067 0.000 2.074 123 K HA -0.242 4.078 4.320 0.000 0.000 0.209 123 K C 1.186 177.863 176.600 0.129 0.000 1.048 123 K CA 1.790 58.176 56.287 0.165 0.000 0.926 123 K CB 0.015 32.606 32.500 0.151 0.000 0.713 123 K HN 0.445 nan 8.250 nan 0.000 0.444 124 E N -0.479 119.754 120.200 0.056 0.000 2.230 124 E HA -0.064 4.287 4.350 0.000 0.000 0.192 124 E C 1.737 178.333 176.600 -0.007 0.000 0.987 124 E CA 1.171 57.592 56.400 0.035 0.000 0.841 124 E CB 0.328 30.043 29.700 0.025 0.000 0.783 124 E HN 0.457 nan 8.360 nan 0.000 0.481 125 S N -0.724 114.943 115.700 -0.056 0.000 2.512 125 S HA 0.147 4.617 4.470 0.000 0.000 0.216 125 S C 1.882 176.356 174.600 -0.210 0.000 1.006 125 S CA -0.201 57.942 58.200 -0.096 0.000 0.915 125 S CB 0.581 63.736 63.200 -0.074 0.000 0.824 125 S HN -0.075 nan 8.310 nan 0.000 0.497 126 S N 0.842 116.315 115.700 -0.380 0.000 2.395 126 S HA 0.116 4.586 4.470 0.000 0.000 0.225 126 S C -0.321 173.623 174.600 -1.094 0.000 1.027 126 S CA 0.341 58.009 58.200 -0.886 0.000 0.965 126 S CB -0.260 62.149 63.200 -1.318 0.000 0.812 126 S HN 0.837 nan 8.310 nan 0.000 0.482 127 W N 1.339 122.606 121.300 -0.055 0.000 2.319 127 W HA 0.453 5.113 4.660 0.000 0.000 0.288 127 W C -2.576 173.945 176.519 0.004 0.000 0.959 127 W CA -1.903 55.419 57.345 -0.039 0.000 1.784 127 W CB -0.090 29.318 29.460 -0.086 0.000 1.848 127 W HN 0.048 nan 8.180 nan 0.000 0.408 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C 0.839 178.157 177.300 0.030 0.000 1.153 128 P CA 1.584 64.712 63.100 0.046 0.000 0.848 128 P CB 0.364 32.066 31.700 0.002 0.000 0.787 129 N N -0.901 117.815 118.700 0.026 0.000 2.295 129 N HA 0.045 4.785 4.740 0.000 0.000 0.221 129 N C -0.068 175.157 175.510 -0.474 0.000 1.129 129 N CA 0.310 53.251 53.050 -0.183 0.000 0.836 129 N CB -0.094 38.249 38.487 -0.241 0.000 1.040 129 N HN 0.384 nan 8.380 nan 0.000 0.494 130 H N -0.315 118.712 119.070 -0.072 0.000 2.961 130 H HA 0.277 4.833 4.556 0.000 0.000 0.371 130 H C -0.420 174.851 175.328 -0.095 0.000 1.190 130 H CA -0.679 55.275 56.048 -0.156 0.000 1.138 130 H CB 1.631 31.234 29.762 -0.264 0.000 1.816 130 H HN -0.064 nan 8.280 nan 0.000 0.551 131 N N 0.777 119.473 118.700 -0.006 0.000 2.530 131 N HA 0.072 4.813 4.740 0.000 0.000 0.277 131 N C 0.801 176.279 175.510 -0.053 0.000 1.168 131 N CA 0.264 53.291 53.050 -0.039 0.000 0.979 131 N CB 1.393 39.828 38.487 -0.087 0.000 1.141 131 N HN 0.714 nan 8.380 nan 0.000 0.459 132 T N -2.774 111.751 114.554 -0.047 0.000 3.209 132 T HA 0.081 4.431 4.350 0.000 0.000 0.295 132 T C 0.419 175.079 174.700 -0.066 0.000 0.977 132 T CA -0.493 61.575 62.100 -0.055 0.000 0.922 132 T CB -0.505 68.378 68.868 0.026 0.000 1.152 132 T HN 0.445 nan 8.240 nan 0.000 0.527 133 N N 1.265 119.903 118.700 -0.103 0.000 2.383 133 N HA 0.235 4.975 4.740 0.000 0.000 0.192 133 N C 1.051 176.439 175.510 -0.204 0.000 1.141 133 N CA -0.223 52.762 53.050 -0.108 0.000 0.851 133 N CB -0.336 38.097 38.487 -0.091 0.000 0.976 133 N HN 0.453 nan 8.380 nan 0.000 0.465 134 G N 0.145 108.747 108.800 -0.330 0.000 2.178 134 G HA2 0.331 4.291 3.960 0.000 0.000 0.244 134 G HA3 0.331 4.291 3.960 0.000 0.000 0.244 134 G C -0.543 174.086 174.900 -0.451 0.000 1.213 134 G CA 0.024 44.758 45.100 -0.610 0.000 0.912 134 G HN 0.136 nan 8.290 nan 0.000 0.474 135 V N 1.210 120.897 119.914 -0.379 0.000 3.181 135 V HA 0.863 4.983 4.120 0.000 0.000 0.308 135 V C 0.055 176.177 176.094 0.047 0.000 1.214 135 V CA -0.573 61.687 62.300 -0.066 0.000 1.053 135 V CB 2.587 34.404 31.823 -0.011 0.000 1.069 135 V HN 1.025 nan 8.190 nan 0.000 0.441 136 T N 0.055 114.763 114.554 0.256 0.000 2.923 136 T HA 0.614 4.964 4.350 0.000 0.000 0.311 136 T C 0.513 175.347 174.700 0.224 0.000 1.183 136 T CA 0.405 62.691 62.100 0.309 0.000 1.020 136 T CB 1.829 71.071 68.868 0.625 0.000 1.165 136 T HN 1.026 nan 8.240 nan 0.000 0.482 137 A N 2.125 125.047 122.820 0.170 0.000 2.168 137 A HA 0.427 4.747 4.320 0.000 0.000 0.215 137 A C 2.285 179.933 177.584 0.106 0.000 1.152 137 A CA 1.481 53.585 52.037 0.111 0.000 0.716 137 A CB -0.769 18.276 19.000 0.076 0.000 0.794 137 A HN 1.120 nan 8.150 nan 0.000 0.465 138 A N -1.564 121.345 122.820 0.149 0.000 2.014 138 A HA 0.012 4.332 4.320 0.000 0.000 0.218 138 A C 1.170 178.798 177.584 0.074 0.000 1.163 138 A CA 1.238 53.333 52.037 0.097 0.000 0.652 138 A CB -0.545 18.507 19.000 0.087 0.000 0.808 138 A HN 0.533 nan 8.150 nan 0.000 0.449 139 c N 1.624 120.280 118.600 0.093 0.000 3.094 139 c HA 0.491 5.061 4.570 0.000 0.000 0.262 139 c C 0.917 175.037 174.090 0.049 0.000 1.459 139 c CA -0.739 55.580 56.329 -0.016 0.000 1.570 139 c CB -1.652 40.742 42.510 -0.193 0.000 2.056 139 c HN 0.559 nan 8.230 nan 0.000 0.499 140 S N -0.000 115.741 115.700 0.068 0.000 2.610 140 S HA 0.530 5.000 4.470 0.000 0.000 0.273 140 S C -0.722 173.963 174.600 0.143 0.000 1.274 140 S CA -0.127 58.128 58.200 0.092 0.000 1.023 140 S CB 1.128 64.366 63.200 0.063 0.000 0.962 140 S HN 0.761 nan 8.310 nan 0.000 0.523 141 H N 0.365 119.445 119.070 0.017 0.000 2.966 141 H HA 0.206 4.762 4.556 0.000 0.000 0.347 141 H C -0.858 174.479 175.328 0.014 0.000 1.048 141 H CA -0.144 55.912 56.048 0.013 0.000 1.295 141 H CB 0.903 30.674 29.762 0.015 0.000 1.744 141 H HN 1.044 nan 8.280 nan 0.000 0.513 142 E N 2.894 122.849 120.200 -0.408 0.000 2.416 142 E HA -0.210 4.140 4.350 0.000 0.000 0.249 142 E C 0.789 177.326 176.600 -0.104 0.000 1.124 142 E CA 0.715 56.955 56.400 -0.266 0.000 0.732 142 E CB -1.436 28.124 29.700 -0.234 0.000 1.286 142 E HN 1.125 nan 8.360 nan 0.000 0.394 143 G N 0.151 108.910 108.800 -0.069 0.000 2.166 143 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 143 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 143 G C 0.097 174.994 174.900 -0.005 0.000 0.986 143 G CA 1.261 46.344 45.100 -0.028 0.000 0.683 143 G HN 0.306 nan 8.290 nan 0.000 0.527 144 K N 0.167 120.572 120.400 0.009 0.000 2.318 144 K HA 0.588 4.908 4.320 0.000 0.000 0.249 144 K C -0.035 176.600 176.600 0.059 0.000 0.942 144 K CA -0.697 55.608 56.287 0.030 0.000 0.808 144 K CB 1.818 34.337 32.500 0.031 0.000 1.189 144 K HN 0.066 nan 8.250 nan 0.000 0.428 145 S N 1.070 116.804 115.700 0.057 0.000 2.549 145 S HA 0.116 4.587 4.470 0.000 0.000 0.286 145 S C -0.034 174.627 174.600 0.102 0.000 1.314 145 S CA -0.053 58.196 58.200 0.081 0.000 1.062 145 S CB 0.733 63.972 63.200 0.064 0.000 0.865 145 S HN 0.594 nan 8.310 nan 0.000 0.498 146 S N 1.081 116.866 115.700 0.141 0.000 3.121 146 S HA 0.875 5.345 4.470 0.000 0.000 0.324 146 S C -1.862 172.905 174.600 0.279 0.000 1.192 146 S CA -0.550 57.750 58.200 0.167 0.000 0.937 146 S CB 0.699 63.984 63.200 0.143 0.000 1.336 146 S HN 0.517 nan 8.310 nan 0.000 0.664 147 F N -0.055 119.897 119.950 0.003 0.000 2.779 147 F HA 0.576 5.103 4.527 0.000 0.000 0.316 147 F C -1.721 174.046 175.800 -0.055 0.000 1.164 147 F CA -1.164 56.818 58.000 -0.031 0.000 0.924 147 F CB 0.561 39.623 39.000 0.103 0.000 1.348 147 F HN 0.641 nan 8.300 nan 0.000 0.467 148 Y N 3.466 123.352 120.300 -0.689 0.000 2.712 148 Y HA 0.135 4.685 4.550 0.000 0.000 0.333 148 Y C 1.593 177.408 175.900 -0.142 0.000 1.225 148 Y CA 0.054 57.892 58.100 -0.437 0.000 1.499 148 Y CB 0.327 38.420 38.460 -0.612 0.000 1.288 148 Y HN 0.297 nan 8.280 nan 0.000 0.575 149 R N 1.413 121.945 120.500 0.053 0.000 2.189 149 R HA -0.070 4.270 4.340 0.000 0.000 0.218 149 R C 0.412 176.733 176.300 0.034 0.000 1.074 149 R CA 0.758 56.866 56.100 0.013 0.000 0.991 149 R CB -0.223 30.022 30.300 -0.092 0.000 0.883 149 R HN 0.653 nan 8.270 nan 0.000 0.457 150 N N 0.159 118.890 118.700 0.050 0.000 2.236 150 N HA 0.156 4.897 4.740 0.000 0.000 0.196 150 N C 0.142 175.730 175.510 0.129 0.000 1.114 150 N CA 0.198 53.302 53.050 0.090 0.000 0.859 150 N CB 0.897 39.384 38.487 0.001 0.000 0.982 150 N HN 0.113 nan 8.380 nan 0.000 0.493 151 L N 0.244 121.564 121.223 0.161 0.000 2.309 151 L HA 0.565 4.905 4.340 0.000 0.000 0.261 151 L C -0.693 176.404 176.870 0.378 0.000 1.021 151 L CA -0.747 54.217 54.840 0.205 0.000 0.823 151 L CB 2.547 44.689 42.059 0.139 0.000 1.366 151 L HN -0.246 nan 8.230 nan 0.000 0.423 152 L N 0.929 122.325 121.223 0.288 0.000 2.381 152 L HA 0.368 4.709 4.340 0.000 0.000 0.274 152 L C -1.365 175.555 176.870 0.083 0.000 0.988 152 L CA -0.364 54.597 54.840 0.200 0.000 0.824 152 L CB 2.362 44.431 42.059 0.016 0.000 1.263 152 L HN 0.585 nan 8.230 nan 0.000 0.410 153 W N 6.443 127.569 121.300 -0.291 0.000 2.416 153 W HA 0.354 5.014 4.660 0.000 0.000 0.318 153 W C -1.020 175.305 176.519 -0.323 0.000 1.150 153 W CA -0.853 56.230 57.345 -0.436 0.000 1.392 153 W CB 0.398 29.325 29.460 -0.889 0.000 1.311 153 W HN 0.301 nan 8.180 nan 0.000 0.436 154 L N 6.981 128.269 121.223 0.108 0.000 2.312 154 L HA 0.484 4.825 4.340 0.000 0.000 0.281 154 L C 0.906 177.928 176.870 0.253 0.000 1.070 154 L CA -0.192 54.630 54.840 -0.031 0.000 0.805 154 L CB 1.156 43.005 42.059 -0.350 0.000 1.174 154 L HN 0.365 nan 8.230 nan 0.000 0.434 155 T N -2.233 112.391 114.554 0.117 0.000 2.812 155 T HA 0.285 4.635 4.350 0.000 0.000 0.294 155 T C -0.498 174.296 174.700 0.157 0.000 1.159 155 T CA -0.953 61.251 62.100 0.174 0.000 1.008 155 T CB 1.919 70.675 68.868 -0.186 0.000 1.289 155 T HN 0.540 nan 8.240 nan 0.000 0.514 156 E N 0.950 121.267 120.200 0.195 0.000 2.437 156 E HA 0.034 4.384 4.350 0.000 0.000 0.263 156 E C -0.821 175.759 176.600 -0.033 0.000 1.030 156 E CA 0.147 56.619 56.400 0.120 0.000 0.934 156 E CB 0.560 30.318 29.700 0.096 0.000 0.943 156 E HN 0.725 nan 8.360 nan 0.000 0.444 157 K N 3.349 123.698 120.400 -0.085 0.000 2.502 157 K HA 0.135 4.456 4.320 0.000 0.000 0.254 157 K C -0.898 175.652 176.600 -0.083 0.000 0.947 157 K CA -0.287 55.939 56.287 -0.102 0.000 0.834 157 K CB 0.471 32.883 32.500 -0.146 0.000 1.112 157 K HN 0.621 nan 8.250 nan 0.000 0.427 158 E N 2.483 122.645 120.200 -0.064 0.000 2.389 158 E HA -0.233 4.117 4.350 0.000 0.000 0.243 158 E C 0.332 176.908 176.600 -0.039 0.000 1.154 158 E CA 0.711 57.081 56.400 -0.050 0.000 0.723 158 E CB -1.410 28.259 29.700 -0.051 0.000 1.261 158 E HN 1.161 nan 8.360 nan 0.000 0.390 159 G N -0.480 108.300 108.800 -0.033 0.000 2.153 159 G HA2 -0.349 3.612 3.960 0.000 0.000 0.252 159 G HA3 -0.349 3.612 3.960 0.000 0.000 0.252 159 G C 0.008 174.909 174.900 0.001 0.000 0.994 159 G CA 0.586 45.677 45.100 -0.016 0.000 0.698 159 G HN 0.688 nan 8.290 nan 0.000 0.521 160 S N -1.282 114.416 115.700 -0.003 0.000 2.546 160 S HA 0.631 5.101 4.470 0.000 0.000 0.272 160 S C -1.168 173.450 174.600 0.030 0.000 1.140 160 S CA -0.589 57.622 58.200 0.017 0.000 0.920 160 S CB 1.439 64.626 63.200 -0.021 0.000 1.083 160 S HN 0.949 nan 8.310 nan 0.000 0.476 161 Y N 5.067 125.360 120.300 -0.013 0.000 2.805 161 Y HA 0.458 5.008 4.550 0.000 0.000 0.339 161 Y C -2.550 173.389 175.900 0.065 0.000 1.012 161 Y CA -2.050 56.076 58.100 0.044 0.000 1.262 161 Y CB 0.940 39.492 38.460 0.153 0.000 1.100 161 Y HN 0.483 nan 8.280 nan 0.000 0.559 162 P HA -0.022 nan 4.420 nan 0.000 0.268 162 P C -1.016 176.452 177.300 0.279 0.000 1.208 162 P CA -0.172 62.969 63.100 0.067 0.000 0.777 162 P CB 0.665 32.300 31.700 -0.109 0.000 0.875 163 K N 2.792 123.315 120.400 0.206 0.000 2.363 163 K HA 0.151 4.471 4.320 0.000 0.000 0.289 163 K C -0.177 176.526 176.600 0.171 0.000 1.063 163 K CA -0.344 56.052 56.287 0.182 0.000 0.967 163 K CB -0.595 31.985 32.500 0.132 0.000 0.987 163 K HN 0.291 nan 8.250 nan 0.000 0.473 164 L N 1.804 123.120 121.223 0.156 0.000 2.375 164 L HA 0.602 4.943 4.340 0.000 0.000 0.268 164 L C -0.716 176.213 176.870 0.098 0.000 1.058 164 L CA -0.247 54.669 54.840 0.127 0.000 0.803 164 L CB 1.269 43.344 42.059 0.027 0.000 1.212 164 L HN 0.522 nan 8.230 nan 0.000 0.451 165 K N 1.909 122.366 120.400 0.094 0.000 2.690 165 K HA 0.422 4.742 4.320 0.000 0.000 0.264 165 K C -1.714 174.913 176.600 0.045 0.000 1.040 165 K CA -0.420 55.918 56.287 0.085 0.000 0.946 165 K CB 0.847 33.395 32.500 0.079 0.000 1.268 165 K HN 0.862 nan 8.250 nan 0.000 0.473 166 N N 0.980 119.705 118.700 0.041 0.000 2.240 166 N HA 0.510 5.250 4.740 0.000 0.000 0.302 166 N C -1.511 174.117 175.510 0.196 0.000 1.106 166 N CA -0.384 52.635 53.050 -0.053 0.000 0.778 166 N CB 2.374 40.524 38.487 -0.562 0.000 1.431 166 N HN 0.498 nan 8.380 nan 0.000 0.479 167 S N 0.624 116.515 115.700 0.318 0.000 2.627 167 S HA 0.542 5.012 4.470 0.000 0.000 0.283 167 S C -1.700 173.183 174.600 0.472 0.000 1.127 167 S CA -0.543 57.898 58.200 0.401 0.000 0.863 167 S CB 2.018 65.337 63.200 0.199 0.000 1.121 167 S HN 0.536 nan 8.310 nan 0.000 0.479 168 Y N 0.852 121.275 120.300 0.205 0.000 2.401 168 Y HA 0.582 5.132 4.550 0.000 0.000 0.330 168 Y C -1.688 174.237 175.900 0.042 0.000 1.071 168 Y CA -0.727 57.388 58.100 0.024 0.000 1.049 168 Y CB 0.838 39.176 38.460 -0.203 0.000 1.239 168 Y HN 0.445 nan 8.280 nan 0.000 0.437 169 V N 5.691 125.170 119.914 -0.725 0.000 2.394 169 V HA 0.243 4.363 4.120 0.000 0.000 0.282 169 V C -0.113 175.405 176.094 -0.960 0.000 1.031 169 V CA -0.935 61.021 62.300 -0.574 0.000 0.881 169 V CB 1.277 32.917 31.823 -0.306 0.000 0.982 169 V HN 0.777 nan 8.190 nan 0.000 0.451 170 N N 4.308 122.706 118.700 -0.503 0.000 2.402 170 N HA 0.143 4.883 4.740 0.000 0.000 0.259 170 N C 0.285 175.698 175.510 -0.162 0.000 1.167 170 N CA 0.197 53.103 53.050 -0.239 0.000 0.949 170 N CB 0.424 38.944 38.487 0.056 0.000 1.212 170 N HN 0.631 nan 8.380 nan 0.000 0.493 171 K N 2.351 122.647 120.400 -0.173 0.000 2.514 171 K HA 0.200 4.520 4.320 0.000 0.000 0.207 171 K C 0.772 177.318 176.600 -0.090 0.000 1.035 171 K CA -0.288 55.928 56.287 -0.118 0.000 1.113 171 K CB 0.663 33.083 32.500 -0.133 0.000 0.846 171 K HN 0.262 nan 8.250 nan 0.000 0.491 172 K N -0.261 120.094 120.400 -0.075 0.000 2.366 172 K HA 0.039 4.359 4.320 0.000 0.000 0.198 172 K C 1.135 177.713 176.600 -0.037 0.000 1.044 172 K CA 0.884 57.117 56.287 -0.090 0.000 0.973 172 K CB 0.268 32.703 32.500 -0.109 0.000 0.767 172 K HN 0.400 nan 8.250 nan 0.000 0.475 173 G N 1.846 110.638 108.800 -0.013 0.000 2.143 173 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 173 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 173 G C -0.127 174.787 174.900 0.024 0.000 0.991 173 G CA 0.732 45.833 45.100 0.002 0.000 0.689 173 G HN 0.349 nan 8.290 nan 0.000 0.522 174 K N -0.584 119.841 120.400 0.042 0.000 2.555 174 K HA 0.433 4.753 4.320 0.000 0.000 0.279 174 K C -0.396 176.267 176.600 0.104 0.000 0.986 174 K CA -1.035 55.293 56.287 0.068 0.000 0.880 174 K CB 1.697 34.241 32.500 0.074 0.000 1.474 174 K HN 0.196 nan 8.250 nan 0.000 0.433 175 E N 0.939 121.210 120.200 0.119 0.000 2.392 175 E HA 0.134 4.484 4.350 0.000 0.000 0.264 175 E C -0.835 175.885 176.600 0.201 0.000 1.024 175 E CA -0.147 56.344 56.400 0.152 0.000 0.903 175 E CB 0.894 30.681 29.700 0.146 0.000 0.963 175 E HN 0.067 nan 8.360 nan 0.000 0.432 176 V N 4.309 124.366 119.914 0.238 0.000 2.378 176 V HA 0.130 4.250 4.120 0.000 0.000 0.288 176 V C -0.559 175.700 176.094 0.275 0.000 1.016 176 V CA -0.802 61.674 62.300 0.293 0.000 0.840 176 V CB 1.316 33.365 31.823 0.376 0.000 0.994 176 V HN 0.464 nan 8.190 nan 0.000 0.431 177 L N 7.708 129.095 121.223 0.273 0.000 2.313 177 L HA 0.529 4.869 4.340 0.000 0.000 0.282 177 L C -0.340 176.701 176.870 0.286 0.000 1.092 177 L CA 0.597 55.605 54.840 0.280 0.000 0.831 177 L CB 1.093 43.267 42.059 0.193 0.000 1.159 177 L HN 0.431 nan 8.230 nan 0.000 0.442 178 V N 6.788 126.907 119.914 0.342 0.000 2.448 178 V HA 0.502 4.622 4.120 0.000 0.000 0.295 178 V C -0.104 176.296 176.094 0.509 0.000 1.025 178 V CA -0.524 61.999 62.300 0.371 0.000 0.859 178 V CB 1.521 33.600 31.823 0.427 0.000 0.988 178 V HN 0.634 nan 8.190 nan 0.000 0.431 179 L N 4.839 126.308 121.223 0.409 0.000 2.333 179 L HA 0.873 5.213 4.340 0.000 0.000 0.269 179 L C -0.559 176.562 176.870 0.418 0.000 1.010 179 L CA -0.091 54.926 54.840 0.296 0.000 0.818 179 L CB 1.888 44.017 42.059 0.117 0.000 1.306 179 L HN 0.883 nan 8.230 nan 0.000 0.430 180 W N 0.528 121.896 121.300 0.113 0.000 2.937 180 W HA 0.859 5.519 4.660 0.000 0.000 0.360 180 W C -0.901 175.611 176.519 -0.011 0.000 1.215 180 W CA -1.050 56.327 57.345 0.053 0.000 1.183 180 W CB 0.902 30.466 29.460 0.174 0.000 1.458 180 W HN 0.649 nan 8.180 nan 0.000 0.574 181 G N 0.823 109.686 108.800 0.104 0.000 2.680 181 G HA2 0.760 4.720 3.960 0.000 0.000 0.290 181 G HA3 0.760 4.720 3.960 0.000 0.000 0.290 181 G C -2.151 172.669 174.900 -0.133 0.000 1.355 181 G CA -1.111 43.883 45.100 -0.177 0.000 0.903 181 G HN 0.533 nan 8.290 nan 0.000 0.474 182 I N 1.277 121.699 120.570 -0.246 0.000 2.478 182 I HA 0.264 4.435 4.170 0.000 0.000 0.287 182 I C -0.538 175.352 176.117 -0.379 0.000 1.042 182 I CA -0.673 60.448 61.300 -0.298 0.000 1.067 182 I CB 1.515 39.364 38.000 -0.253 0.000 1.233 182 I HN 0.599 nan 8.210 nan 0.000 0.431 183 H N 6.642 125.419 119.070 -0.487 0.000 2.525 183 H HA 0.354 4.910 4.556 0.000 0.000 0.339 183 H C -1.046 174.048 175.328 -0.390 0.000 1.109 183 H CA -0.127 55.697 56.048 -0.373 0.000 1.352 183 H CB 1.021 30.619 29.762 -0.274 0.000 1.461 183 H HN 0.506 nan 8.280 nan 0.000 0.533 184 H N 5.555 124.187 119.070 -0.730 0.000 2.866 184 H HA 0.220 4.776 4.556 0.000 0.000 0.287 184 H C -2.466 172.599 175.328 -0.439 0.000 1.106 184 H CA -1.705 54.096 56.048 -0.411 0.000 1.396 184 H CB 1.414 31.073 29.762 -0.170 0.000 1.469 184 H HN 0.494 nan 8.280 nan 0.000 0.500 185 P HA -0.021 nan 4.420 nan 0.000 0.268 185 P C -1.643 175.723 177.300 0.110 0.000 1.208 185 P CA -1.014 62.160 63.100 0.123 0.000 0.777 185 P CB 0.904 32.756 31.700 0.254 0.000 0.875 186 P HA -0.056 nan 4.420 nan 0.000 0.236 186 P C -0.419 176.929 177.300 0.080 0.000 1.177 186 P CA 1.195 64.353 63.100 0.096 0.000 0.773 186 P CB 0.307 32.067 31.700 0.100 0.000 0.878 187 N N -1.749 117.004 118.700 0.089 0.000 2.710 187 N HA 0.054 4.795 4.740 0.000 0.000 0.257 187 N C 0.522 176.078 175.510 0.076 0.000 1.327 187 N CA -0.418 52.675 53.050 0.071 0.000 0.861 187 N CB 0.837 39.358 38.487 0.057 0.000 1.532 187 N HN -0.288 nan 8.380 nan 0.000 0.499 188 S N 0.143 115.881 115.700 0.062 0.000 2.399 188 S HA -0.227 4.243 4.470 0.000 0.000 0.231 188 S C 1.596 176.227 174.600 0.053 0.000 1.022 188 S CA 1.091 59.327 58.200 0.061 0.000 0.983 188 S CB -0.279 62.950 63.200 0.048 0.000 0.803 188 S HN 0.711 nan 8.310 nan 0.000 0.480 189 K N 1.569 121.994 120.400 0.042 0.000 2.026 189 K HA -0.184 4.136 4.320 0.000 0.000 0.208 189 K C 2.389 179.003 176.600 0.023 0.000 1.048 189 K CA 1.685 57.989 56.287 0.028 0.000 0.929 189 K CB -0.297 32.217 32.500 0.022 0.000 0.713 189 K HN 0.611 nan 8.250 nan 0.000 0.439 190 E N 0.229 120.453 120.200 0.041 0.000 2.077 190 E HA -0.288 4.063 4.350 0.000 0.000 0.193 190 E C 2.130 178.745 176.600 0.026 0.000 0.989 190 E CA 1.383 57.805 56.400 0.035 0.000 0.800 190 E CB -0.031 29.725 29.700 0.094 0.000 0.746 190 E HN 0.305 nan 8.360 nan 0.000 0.452 191 Q N 1.004 120.862 119.800 0.097 0.000 2.096 191 Q HA -0.269 4.072 4.340 0.000 0.000 0.204 191 Q C 2.027 178.079 176.000 0.086 0.000 0.982 191 Q CA 2.357 58.261 55.803 0.170 0.000 0.850 191 Q CB -0.258 28.584 28.738 0.174 0.000 0.901 191 Q HN 0.414 nan 8.270 nan 0.000 0.422 192 Q N -0.796 119.029 119.800 0.041 0.000 2.079 192 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 192 Q C 1.593 177.576 176.000 -0.028 0.000 0.974 192 Q CA 1.465 57.280 55.803 0.020 0.000 0.840 192 Q CB -0.069 28.682 28.738 0.020 0.000 0.898 192 Q HN 0.457 nan 8.270 nan 0.000 0.430 193 N N 0.189 118.853 118.700 -0.061 0.000 2.188 193 N HA -0.092 4.648 4.740 0.000 0.000 0.184 193 N C 1.757 177.154 175.510 -0.187 0.000 1.018 193 N CA 1.030 54.021 53.050 -0.098 0.000 0.858 193 N CB -0.000 38.432 38.487 -0.091 0.000 0.989 193 N HN 0.318 nan 8.380 nan 0.000 0.426 194 L N -1.264 119.756 121.223 -0.339 0.000 2.202 194 L HA 0.003 4.343 4.340 0.000 0.000 0.205 194 L C 0.896 177.360 176.870 -0.676 0.000 1.083 194 L CA 0.838 55.280 54.840 -0.664 0.000 0.790 194 L CB -0.133 41.251 42.059 -1.127 0.000 0.942 194 L HN 0.150 nan 8.230 nan 0.000 0.452 195 Y N -2.248 118.054 120.300 0.004 0.000 2.527 195 Y HA 0.161 4.711 4.550 0.000 0.000 0.247 195 Y C 1.230 177.097 175.900 -0.054 0.000 1.138 195 Y CA -0.584 57.458 58.100 -0.097 0.000 1.228 195 Y CB 0.561 38.819 38.460 -0.337 0.000 1.252 195 Y HN -0.036 nan 8.280 nan 0.000 0.531 196 Q N -0.674 119.177 119.800 0.085 0.000 2.005 196 Q HA -0.297 4.043 4.340 0.000 0.000 0.173 196 Q C -0.481 175.557 176.000 0.064 0.000 2.929 196 Q CA 1.945 57.792 55.803 0.074 0.000 0.200 196 Q CB -1.658 27.145 28.738 0.108 0.000 0.211 196 Q HN 0.566 nan 8.270 nan 0.000 0.373 197 N N 1.985 120.719 118.700 0.056 0.000 2.468 197 N HA 0.132 4.872 4.740 0.000 0.000 0.265 197 N C 1.067 176.598 175.510 0.035 0.000 1.199 197 N CA 0.734 53.805 53.050 0.035 0.000 0.928 197 N CB 0.548 39.039 38.487 0.007 0.000 1.059 197 N HN 0.362 nan 8.380 nan 0.000 0.467 198 E N 2.355 122.580 120.200 0.041 0.000 2.107 198 E HA -0.125 4.225 4.350 0.000 0.000 0.191 198 E C -0.365 176.260 176.600 0.042 0.000 0.982 198 E CA 0.787 57.214 56.400 0.045 0.000 0.809 198 E CB 0.252 29.976 29.700 0.040 0.000 0.756 198 E HN 0.474 nan 8.360 nan 0.000 0.459 199 N N 0.947 119.672 118.700 0.042 0.000 2.898 199 N HA 0.264 5.004 4.740 0.000 0.000 0.245 199 N C -1.173 174.376 175.510 0.064 0.000 1.185 199 N CA -0.022 53.059 53.050 0.051 0.000 0.879 199 N CB 1.525 40.045 38.487 0.055 0.000 1.157 199 N HN 0.127 nan 8.380 nan 0.000 0.503 200 A N 1.500 124.330 122.820 0.016 0.000 2.242 200 A HA 0.773 5.093 4.320 0.000 0.000 0.304 200 A C -0.732 176.884 177.584 0.054 0.000 1.100 200 A CA -0.257 51.753 52.037 -0.045 0.000 0.860 200 A CB 0.592 19.453 19.000 -0.231 0.000 1.168 200 A HN 0.556 nan 8.150 nan 0.000 0.503 201 Y N -3.341 116.913 120.300 -0.076 0.000 2.624 201 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 201 Y C -1.526 174.362 175.900 -0.021 0.000 1.155 201 Y CA -1.389 56.692 58.100 -0.032 0.000 1.046 201 Y CB 0.738 39.192 38.460 -0.011 0.000 1.316 201 Y HN 0.501 nan 8.280 nan 0.000 0.457 202 V N 2.139 122.140 119.914 0.146 0.000 2.709 202 V HA 0.703 4.823 4.120 0.000 0.000 0.308 202 V C -0.864 175.448 176.094 0.364 0.000 1.062 202 V CA -0.501 61.859 62.300 0.100 0.000 0.901 202 V CB 1.748 33.587 31.823 0.026 0.000 1.003 202 V HN 0.898 nan 8.190 nan 0.000 0.425 203 S N 3.449 119.292 115.700 0.238 0.000 2.521 203 S HA 0.857 5.327 4.470 0.000 0.000 0.295 203 S C -1.255 173.325 174.600 -0.032 0.000 1.098 203 S CA -0.429 57.867 58.200 0.161 0.000 0.999 203 S CB 1.675 64.980 63.200 0.174 0.000 1.034 203 S HN 0.534 nan 8.310 nan 0.000 0.483 204 V N 5.067 124.933 119.914 -0.079 0.000 2.525 204 V HA 0.727 4.847 4.120 0.000 0.000 0.299 204 V C -0.490 175.534 176.094 -0.116 0.000 1.034 204 V CA -0.628 61.441 62.300 -0.386 0.000 0.863 204 V CB 1.356 32.763 31.823 -0.694 0.000 0.999 204 V HN 0.917 nan 8.190 nan 0.000 0.423 205 V N 1.714 121.544 119.914 -0.141 0.000 2.971 205 V HA 1.034 5.154 4.120 0.000 0.000 0.309 205 V C -0.304 175.807 176.094 0.028 0.000 1.130 205 V CA 0.015 62.315 62.300 0.001 0.000 0.964 205 V CB 1.942 33.745 31.823 -0.033 0.000 1.029 205 V HN 0.976 nan 8.190 nan 0.000 0.427 206 T N -0.608 114.005 114.554 0.098 0.000 2.591 206 T HA 0.455 4.805 4.350 0.000 0.000 0.274 206 T C 0.827 175.572 174.700 0.075 0.000 0.945 206 T CA 0.253 62.409 62.100 0.092 0.000 1.087 206 T CB 1.148 70.094 68.868 0.131 0.000 1.416 206 T HN 0.668 nan 8.240 nan 0.000 0.514 207 S N 0.761 116.504 115.700 0.072 0.000 2.453 207 S HA 0.036 4.506 4.470 0.000 0.000 0.231 207 S C 1.409 176.042 174.600 0.055 0.000 1.005 207 S CA 1.180 59.411 58.200 0.051 0.000 0.949 207 S CB -0.736 62.491 63.200 0.046 0.000 0.774 207 S HN 0.840 nan 8.310 nan 0.000 0.510 208 N N -1.461 117.292 118.700 0.088 0.000 2.143 208 N HA 0.118 4.859 4.740 0.000 0.000 0.222 208 N C -0.412 175.172 175.510 0.124 0.000 1.264 208 N CA -0.368 52.733 53.050 0.086 0.000 0.897 208 N CB 0.295 38.836 38.487 0.090 0.000 1.092 208 N HN 0.260 nan 8.380 nan 0.000 0.516 209 Y N 1.491 121.794 120.300 0.006 0.000 2.446 209 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 209 Y C -1.469 174.412 175.900 -0.032 0.000 0.984 209 Y CA -1.089 57.011 58.100 -0.000 0.000 1.058 209 Y CB 1.759 40.239 38.460 0.034 0.000 1.220 209 Y HN 0.042 nan 8.280 nan 0.000 0.455 210 N N 4.794 123.112 118.700 -0.637 0.000 2.699 210 N HA 0.282 5.022 4.740 0.000 0.000 0.271 210 N C -2.032 173.127 175.510 -0.584 0.000 1.216 210 N CA -0.533 52.257 53.050 -0.433 0.000 0.844 210 N CB 0.926 39.271 38.487 -0.237 0.000 1.462 210 N HN 0.858 nan 8.380 nan 0.000 0.555 211 R N 1.937 122.114 120.500 -0.538 0.000 2.725 211 R HA 0.577 4.917 4.340 0.000 0.000 0.277 211 R C -1.296 174.667 176.300 -0.561 0.000 0.987 211 R CA -0.746 55.003 56.100 -0.584 0.000 0.901 211 R CB 1.719 31.615 30.300 -0.673 0.000 1.207 211 R HN 0.494 nan 8.270 nan 0.000 0.463 212 R N 3.364 123.464 120.500 -0.666 0.000 2.670 212 R HA 0.455 4.795 4.340 0.000 0.000 0.289 212 R C -1.600 174.321 176.300 -0.632 0.000 0.965 212 R CA -0.449 55.388 56.100 -0.440 0.000 0.899 212 R CB 1.010 31.182 30.300 -0.213 0.000 1.173 212 R HN 0.391 nan 8.270 nan 0.000 0.456 213 F N 0.758 120.703 119.950 -0.008 0.000 2.540 213 F HA 0.427 4.954 4.527 0.000 0.000 0.317 213 F C -0.050 175.769 175.800 0.033 0.000 1.104 213 F CA -0.733 57.262 58.000 -0.008 0.000 0.913 213 F CB 2.569 41.536 39.000 -0.056 0.000 1.170 213 F HN 0.244 nan 8.300 nan 0.000 0.450 214 T N 3.316 117.999 114.554 0.216 0.000 2.812 214 T HA 0.455 4.805 4.350 0.000 0.000 0.282 214 T C -2.712 172.095 174.700 0.179 0.000 0.990 214 T CA -1.578 60.614 62.100 0.153 0.000 0.960 214 T CB 1.750 70.680 68.868 0.104 0.000 0.948 214 T HN 0.152 nan 8.240 nan 0.000 0.438 215 P HA 0.175 nan 4.420 nan 0.000 0.265 215 P C -0.556 176.884 177.300 0.233 0.000 1.193 215 P CA -0.105 63.065 63.100 0.116 0.000 0.765 215 P CB 0.462 32.150 31.700 -0.020 0.000 0.823 216 E N 2.889 123.324 120.200 0.392 0.000 2.149 216 E HA 0.325 4.675 4.350 0.000 0.000 0.255 216 E C -0.430 176.239 176.600 0.115 0.000 0.888 216 E CA -0.385 56.101 56.400 0.143 0.000 0.742 216 E CB 0.918 30.625 29.700 0.012 0.000 1.164 216 E HN 0.384 nan 8.360 nan 0.000 0.422 217 I N 2.762 123.386 120.570 0.091 0.000 2.315 217 I HA 0.568 4.738 4.170 0.000 0.000 0.291 217 I C 0.007 176.155 176.117 0.050 0.000 1.006 217 I CA -0.255 61.091 61.300 0.077 0.000 1.265 217 I CB 1.150 39.198 38.000 0.080 0.000 1.387 217 I HN 0.493 nan 8.210 nan 0.000 0.475 218 A N 5.128 127.974 122.820 0.044 0.000 2.599 218 A HA 0.437 4.757 4.320 0.000 0.000 0.294 218 A C -0.949 176.655 177.584 0.034 0.000 1.055 218 A CA -0.777 51.279 52.037 0.032 0.000 0.683 218 A CB 0.989 20.000 19.000 0.018 0.000 1.278 218 A HN 0.650 nan 8.150 nan 0.000 0.412 219 E N 0.733 120.952 120.200 0.031 0.000 2.392 219 E HA 0.395 4.745 4.350 0.000 0.000 0.264 219 E C -0.215 176.400 176.600 0.025 0.000 1.024 219 E CA 0.306 56.725 56.400 0.032 0.000 0.903 219 E CB 0.545 30.261 29.700 0.027 0.000 0.963 219 E HN 0.494 nan 8.360 nan 0.000 0.432 220 R N 2.733 123.249 120.500 0.027 0.000 2.739 220 R HA 0.405 4.745 4.340 0.000 0.000 0.271 220 R C -2.690 173.620 176.300 0.017 0.000 1.010 220 R CA -2.073 54.038 56.100 0.018 0.000 0.897 220 R CB 0.564 30.874 30.300 0.017 0.000 1.236 220 R HN 0.324 nan 8.270 nan 0.000 0.466 221 P HA 0.055 nan 4.420 nan 0.000 0.269 221 P C -0.903 176.400 177.300 0.005 0.000 1.209 221 P CA -0.178 62.927 63.100 0.008 0.000 0.776 221 P CB 0.536 32.238 31.700 0.004 0.000 0.876 222 K N 0.975 121.377 120.400 0.003 0.000 2.298 222 K HA 0.393 4.713 4.320 0.000 0.000 0.280 222 K C -0.716 175.874 176.600 -0.017 0.000 1.032 222 K CA -0.511 55.773 56.287 -0.005 0.000 0.958 222 K CB 0.697 33.197 32.500 0.000 0.000 0.978 222 K HN 0.152 nan 8.250 nan 0.000 0.472 223 V N 4.012 123.904 119.914 -0.037 0.000 2.531 223 V HA 0.279 4.399 4.120 0.000 0.000 0.301 223 V C 0.206 176.262 176.094 -0.064 0.000 1.034 223 V CA -0.857 61.419 62.300 -0.041 0.000 0.865 223 V CB 1.278 33.077 31.823 -0.040 0.000 0.995 223 V HN 0.842 nan 8.190 nan 0.000 0.424 224 R N 3.007 123.483 120.500 -0.041 0.000 3.525 224 R HA -0.165 4.175 4.340 0.000 0.000 0.276 224 R C 0.292 176.567 176.300 -0.042 0.000 1.116 224 R CA 0.832 56.908 56.100 -0.039 0.000 0.745 224 R CB -1.276 28.992 30.300 -0.054 0.000 1.185 224 R HN 1.199 nan 8.270 nan 0.000 0.454 225 D N -0.946 119.438 120.400 -0.028 0.000 2.704 225 D HA -0.226 4.414 4.640 0.000 0.000 0.232 225 D C -0.804 175.488 176.300 -0.013 0.000 1.183 225 D CA 1.106 55.099 54.000 -0.013 0.000 0.647 225 D CB -0.323 40.478 40.800 0.002 0.000 1.013 225 D HN 0.320 nan 8.370 nan 0.000 0.415 226 Q N -0.807 118.965 119.800 -0.046 0.000 2.285 226 Q HA 0.623 4.963 4.340 0.000 0.000 0.269 226 Q C 0.463 176.452 176.000 -0.019 0.000 1.030 226 Q CA -0.108 55.668 55.803 -0.044 0.000 0.788 226 Q CB 1.927 30.524 28.738 -0.235 0.000 1.266 226 Q HN 0.254 nan 8.270 nan 0.000 0.438 227 A N 1.957 124.809 122.820 0.053 0.000 2.132 227 A HA 0.283 4.603 4.320 0.000 0.000 0.213 227 A C 0.992 178.636 177.584 0.099 0.000 1.154 227 A CA 0.955 53.028 52.037 0.061 0.000 0.753 227 A CB -0.020 19.022 19.000 0.070 0.000 0.826 227 A HN 0.631 nan 8.150 nan 0.000 0.469 228 G N -0.450 108.464 108.800 0.190 0.000 2.634 228 G HA2 0.482 4.442 3.960 0.000 0.000 0.255 228 G HA3 0.482 4.442 3.960 0.000 0.000 0.255 228 G C -0.155 174.908 174.900 0.272 0.000 1.205 228 G CA -0.439 44.847 45.100 0.309 0.000 0.884 228 G HN 0.249 nan 8.290 nan 0.000 0.549 229 R N -0.608 120.071 120.500 0.299 0.000 2.698 229 R HA 0.451 4.791 4.340 0.000 0.000 0.275 229 R C -1.007 175.472 176.300 0.297 0.000 1.001 229 R CA -0.727 55.538 56.100 0.276 0.000 0.896 229 R CB 2.110 32.468 30.300 0.097 0.000 1.218 229 R HN 0.532 nan 8.270 nan 0.000 0.462 230 M N 1.970 121.713 119.600 0.238 0.000 2.259 230 M HA 0.379 4.859 4.480 0.000 0.000 0.304 230 M C -0.981 175.058 176.300 -0.435 0.000 1.019 230 M CA -0.752 54.471 55.300 -0.128 0.000 0.922 230 M CB 2.055 34.503 32.600 -0.255 0.000 1.600 230 M HN 0.283 nan 8.290 nan 0.000 0.433 231 N N 2.663 121.136 118.700 -0.378 0.000 2.421 231 N HA 0.447 5.187 4.740 0.000 0.000 0.285 231 N C -1.744 173.281 175.510 -0.808 0.000 1.027 231 N CA -0.120 52.676 53.050 -0.423 0.000 0.918 231 N CB 1.089 39.565 38.487 -0.018 0.000 1.152 231 N HN 0.392 nan 8.380 nan 0.000 0.485 232 Y N 1.476 121.370 120.300 -0.676 0.000 2.360 232 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 232 Y C -0.377 174.835 175.900 -1.146 0.000 1.039 232 Y CA -0.661 56.899 58.100 -0.901 0.000 1.109 232 Y CB 0.931 38.643 38.460 -1.247 0.000 1.201 232 Y HN 0.395 nan 8.280 nan 0.000 0.458 233 Y N 1.425 121.289 120.300 -0.726 0.000 2.605 233 Y HA 0.583 5.133 4.550 0.000 0.000 0.343 233 Y C -0.620 174.712 175.900 -0.947 0.000 1.036 233 Y CA -1.791 55.824 58.100 -0.808 0.000 1.065 233 Y CB 2.039 39.880 38.460 -1.031 0.000 1.288 233 Y HN 0.693 nan 8.280 nan 0.000 0.481 234 W N -0.276 120.674 121.300 -0.583 0.000 3.074 234 W HA 0.715 5.375 4.660 0.000 0.000 0.332 234 W C -1.870 174.588 176.519 -0.102 0.000 1.253 234 W CA -0.953 56.204 57.345 -0.312 0.000 1.180 234 W CB 1.232 30.674 29.460 -0.031 0.000 1.445 234 W HN 0.701 nan 8.180 nan 0.000 0.573 235 T N -1.006 113.679 114.554 0.219 0.000 2.840 235 T HA 0.632 4.982 4.350 0.000 0.000 0.317 235 T C -1.587 173.292 174.700 0.299 0.000 1.401 235 T CA -0.956 61.142 62.100 -0.004 0.000 1.028 235 T CB 1.888 70.541 68.868 -0.358 0.000 1.317 235 T HN 0.543 nan 8.240 nan 0.000 0.495 236 L N 2.241 123.618 121.223 0.257 0.000 2.265 236 L HA 0.519 4.859 4.340 0.000 0.000 0.289 236 L C -0.578 176.414 176.870 0.202 0.000 1.033 236 L CA -1.125 53.879 54.840 0.273 0.000 0.814 236 L CB 1.313 43.538 42.059 0.277 0.000 1.203 236 L HN 0.575 nan 8.230 nan 0.000 0.423 237 L N 4.700 126.052 121.223 0.214 0.000 2.281 237 L HA 0.271 4.611 4.340 0.000 0.000 0.285 237 L C 0.087 177.059 176.870 0.170 0.000 1.074 237 L CA -0.048 54.908 54.840 0.193 0.000 0.817 237 L CB 0.495 42.699 42.059 0.243 0.000 1.168 237 L HN 0.373 nan 8.230 nan 0.000 0.434 238 K N 5.974 126.454 120.400 0.133 0.000 2.319 238 K HA 0.239 4.559 4.320 0.000 0.000 0.265 238 K C -2.304 174.350 176.600 0.090 0.000 1.000 238 K CA -1.050 55.300 56.287 0.106 0.000 0.943 238 K CB -0.122 32.429 32.500 0.085 0.000 0.950 238 K HN 0.449 nan 8.250 nan 0.000 0.485 239 P HA -0.020 nan 4.420 nan 0.000 0.263 239 P C 0.430 177.744 177.300 0.024 0.000 1.195 239 P CA 0.949 64.078 63.100 0.048 0.000 0.762 239 P CB 0.631 32.355 31.700 0.040 0.000 0.799 240 G N 1.783 110.582 108.800 -0.002 0.000 2.179 240 G HA2 -0.234 3.727 3.960 0.000 0.000 0.260 240 G HA3 -0.234 3.727 3.960 0.000 0.000 0.260 240 G C 0.280 175.168 174.900 -0.020 0.000 0.977 240 G CA 0.144 45.230 45.100 -0.023 0.000 0.641 240 G HN 0.587 nan 8.290 nan 0.000 0.533 241 D N 0.207 120.611 120.400 0.007 0.000 2.387 241 D HA 0.666 5.306 4.640 0.000 0.000 0.251 241 D C 0.301 176.605 176.300 0.006 0.000 1.141 241 D CA 0.365 54.377 54.000 0.021 0.000 0.987 241 D CB 0.956 41.790 40.800 0.057 0.000 1.116 241 D HN 0.029 nan 8.370 nan 0.000 0.491 242 T N 1.265 115.834 114.554 0.025 0.000 2.829 242 T HA 0.477 4.827 4.350 0.000 0.000 0.280 242 T C -0.350 174.405 174.700 0.091 0.000 0.999 242 T CA -0.522 61.599 62.100 0.035 0.000 0.983 242 T CB 0.798 69.677 68.868 0.018 0.000 0.968 242 T HN 0.308 nan 8.240 nan 0.000 0.446 243 I N 3.721 124.387 120.570 0.161 0.000 2.404 243 I HA 0.591 4.761 4.170 0.000 0.000 0.293 243 I C -1.272 174.964 176.117 0.198 0.000 0.992 243 I CA -1.154 60.237 61.300 0.152 0.000 1.149 243 I CB 0.676 38.805 38.000 0.214 0.000 1.315 243 I HN 0.604 nan 8.210 nan 0.000 0.446 244 I N 7.514 128.118 120.570 0.057 0.000 2.406 244 I HA 0.340 4.510 4.170 0.000 0.000 0.290 244 I C -1.142 174.942 176.117 -0.054 0.000 0.999 244 I CA -0.475 60.883 61.300 0.098 0.000 1.124 244 I CB 1.487 39.522 38.000 0.059 0.000 1.289 244 I HN 0.388 nan 8.210 nan 0.000 0.441 245 F N 4.296 124.259 119.950 0.021 0.000 2.436 245 F HA 0.472 4.999 4.527 0.000 0.000 0.340 245 F C 0.314 176.096 175.800 -0.029 0.000 1.113 245 F CA -0.471 57.492 58.000 -0.061 0.000 1.022 245 F CB 1.520 40.452 39.000 -0.114 0.000 1.128 245 F HN 0.413 nan 8.300 nan 0.000 0.466 246 E N 2.467 122.732 120.200 0.108 0.000 2.275 246 E HA 0.799 5.150 4.350 0.000 0.000 0.270 246 E C -1.818 174.767 176.600 -0.026 0.000 0.882 246 E CA -0.708 55.742 56.400 0.084 0.000 0.758 246 E CB 1.815 31.596 29.700 0.134 0.000 1.195 246 E HN 0.774 nan 8.360 nan 0.000 0.419 247 A N 3.394 126.140 122.820 -0.122 0.000 2.608 247 A HA 0.414 4.734 4.320 0.000 0.000 0.292 247 A C -1.281 176.174 177.584 -0.215 0.000 1.066 247 A CA -0.715 51.122 52.037 -0.334 0.000 0.676 247 A CB 1.244 20.116 19.000 -0.213 0.000 1.277 247 A HN 0.718 nan 8.150 nan 0.000 0.413 248 N N 0.189 118.659 118.700 -0.382 0.000 2.365 248 N HA 0.492 5.233 4.740 0.000 0.000 0.257 248 N C 0.016 175.193 175.510 -0.554 0.000 1.287 248 N CA 0.444 53.416 53.050 -0.132 0.000 0.882 248 N CB 1.073 39.483 38.487 -0.128 0.000 1.250 248 N HN 1.937 nan 8.380 nan 0.000 0.507 249 G N -0.074 108.253 108.800 -0.787 0.000 2.350 249 G HA2 0.130 4.090 3.960 0.000 0.000 0.305 249 G HA3 0.130 4.090 3.960 0.000 0.000 0.305 249 G C -0.489 173.853 174.900 -0.929 0.000 1.479 249 G CA -0.470 43.882 45.100 -1.247 0.000 0.949 249 G HN 0.037 nan 8.290 nan 0.000 0.651 250 N N -2.253 115.547 118.700 -1.500 0.000 2.857 250 N HA -0.213 4.527 4.740 0.000 0.000 0.242 250 N C 0.587 175.806 175.510 -0.486 0.000 0.983 250 N CA 1.405 53.832 53.050 -1.038 0.000 0.934 250 N CB -0.623 37.425 38.487 -0.732 0.000 1.115 250 N HN 0.971 nan 8.380 nan 0.000 0.593 251 L N 2.328 123.340 121.223 -0.351 0.000 2.360 251 L HA 0.280 4.621 4.340 0.000 0.000 0.276 251 L C 0.165 176.905 176.870 -0.217 0.000 1.121 251 L CA 0.114 54.809 54.840 -0.243 0.000 0.845 251 L CB 0.452 42.373 42.059 -0.229 0.000 1.143 251 L HN 0.003 nan 8.230 nan 0.000 0.452 252 I N 6.554 127.016 120.570 -0.181 0.000 2.377 252 I HA 0.303 4.474 4.170 0.000 0.000 0.282 252 I C 0.699 176.769 176.117 -0.079 0.000 1.091 252 I CA -0.364 60.848 61.300 -0.147 0.000 1.207 252 I CB -0.036 37.872 38.000 -0.153 0.000 1.429 252 I HN 0.778 nan 8.210 nan 0.000 0.491 253 A N 8.661 131.335 122.820 -0.242 0.000 2.483 253 A HA 0.415 4.735 4.320 0.000 0.000 0.238 253 A C -2.276 175.242 177.584 -0.111 0.000 1.070 253 A CA -0.612 51.218 52.037 -0.345 0.000 0.770 253 A CB -0.461 18.057 19.000 -0.803 0.000 1.008 253 A HN 0.368 nan 8.150 nan 0.000 0.497 254 P HA 0.254 nan 4.420 nan 0.000 0.276 254 P C 0.350 177.741 177.300 0.150 0.000 1.230 254 P CA -0.092 63.046 63.100 0.063 0.000 0.776 254 P CB 0.976 32.712 31.700 0.060 0.000 0.888 255 M N 2.619 122.265 119.600 0.077 0.000 2.971 255 M HA 0.226 4.707 4.480 0.000 0.000 0.238 255 M C -0.633 175.479 176.300 -0.314 0.000 1.582 255 M CA 0.751 56.068 55.300 0.027 0.000 1.223 255 M CB 0.613 33.313 32.600 0.167 0.000 1.238 255 M HN 0.110 nan 8.290 nan 0.000 0.568 256 Y N 0.655 120.789 120.300 -0.277 0.000 2.409 256 Y HA 0.737 5.287 4.550 0.000 0.000 0.339 256 Y C -0.124 175.328 175.900 -0.747 0.000 1.033 256 Y CA -0.821 56.947 58.100 -0.553 0.000 1.094 256 Y CB 1.673 39.826 38.460 -0.512 0.000 1.210 256 Y HN 0.239 nan 8.280 nan 0.000 0.456 257 A N 2.202 124.410 122.820 -1.020 0.000 2.437 257 A HA 0.918 5.238 4.320 0.000 0.000 0.288 257 A C -1.970 174.928 177.584 -1.143 0.000 1.201 257 A CA -0.686 50.802 52.037 -0.914 0.000 0.795 257 A CB 1.011 19.546 19.000 -0.775 0.000 1.359 257 A HN 0.527 nan 8.150 nan 0.000 0.435 258 F N -0.316 119.454 119.950 -0.300 0.000 2.518 258 F HA 0.618 5.146 4.527 0.000 0.000 0.323 258 F C 0.538 176.418 175.800 0.133 0.000 1.129 258 F CA -0.531 57.348 58.000 -0.200 0.000 0.920 258 F CB 2.108 40.789 39.000 -0.532 0.000 1.160 258 F HN 0.631 nan 8.300 nan 0.000 0.440 259 A N 5.330 128.408 122.820 0.430 0.000 2.279 259 A HA 0.703 5.023 4.320 0.000 0.000 0.306 259 A C -0.546 177.230 177.584 0.319 0.000 1.300 259 A CA -0.471 51.764 52.037 0.329 0.000 0.925 259 A CB -0.139 18.971 19.000 0.183 0.000 1.152 259 A HN 0.795 nan 8.150 nan 0.000 0.544 260 L N 2.522 123.909 121.223 0.274 0.000 2.334 260 L HA 0.615 4.955 4.340 0.000 0.000 0.277 260 L C 0.043 176.997 176.870 0.140 0.000 1.075 260 L CA -0.729 54.262 54.840 0.252 0.000 0.804 260 L CB 0.951 43.139 42.059 0.215 0.000 1.174 260 L HN 0.608 nan 8.230 nan 0.000 0.438 261 R N 2.401 122.951 120.500 0.084 0.000 2.437 261 R HA 0.458 4.798 4.340 0.000 0.000 0.310 261 R C -0.796 175.466 176.300 -0.064 0.000 0.955 261 R CA -0.748 55.354 56.100 0.003 0.000 0.851 261 R CB 1.266 31.553 30.300 -0.022 0.000 1.161 261 R HN 0.366 nan 8.270 nan 0.000 0.446 262 R N 0.981 121.430 120.500 -0.085 0.000 2.459 262 R HA 0.677 5.017 4.340 0.000 0.000 0.281 262 R C 0.357 176.494 176.300 -0.271 0.000 1.050 262 R CA -0.487 55.508 56.100 -0.176 0.000 1.055 262 R CB 1.443 31.626 30.300 -0.196 0.000 1.045 262 R HN 0.819 nan 8.270 nan 0.000 0.495 263 G N 0.746 109.328 108.800 -0.363 0.000 3.022 263 G HA2 0.717 4.677 3.960 0.000 0.000 0.284 263 G HA3 0.717 4.677 3.960 0.000 0.000 0.284 263 G C -1.503 173.053 174.900 -0.574 0.000 1.375 263 G CA -0.495 44.394 45.100 -0.352 0.000 0.902 263 G HN 0.288 nan 8.290 nan 0.000 0.538 264 F N -1.514 118.428 119.950 -0.013 0.000 2.588 264 F HA 0.630 5.158 4.527 0.000 0.000 0.314 264 F C 1.008 176.810 175.800 0.005 0.000 1.069 264 F CA 0.112 58.113 58.000 0.001 0.000 0.931 264 F CB 2.371 41.371 39.000 0.000 0.000 1.260 264 F HN 1.119 nan 8.300 nan 0.000 0.465 265 G N 0.581 109.500 108.800 0.199 0.000 2.179 265 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 265 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 265 G C 0.316 175.269 174.900 0.088 0.000 0.977 265 G CA 0.336 45.506 45.100 0.117 0.000 0.641 265 G HN 0.843 nan 8.290 nan 0.000 0.533 266 S N -0.441 115.314 115.700 0.091 0.000 2.686 266 S HA 0.842 5.312 4.470 0.000 0.000 0.270 266 S C 0.585 175.242 174.600 0.095 0.000 1.194 266 S CA 1.073 59.346 58.200 0.121 0.000 0.990 266 S CB 1.406 64.691 63.200 0.143 0.000 1.029 266 S HN 2.071 nan 8.310 nan 0.000 0.560 267 G N -0.047 108.826 108.800 0.120 0.000 2.328 267 G HA2 0.382 4.342 3.960 0.000 0.000 0.295 267 G HA3 0.382 4.342 3.960 0.000 0.000 0.295 267 G C -1.923 173.014 174.900 0.061 0.000 1.413 267 G CA -0.859 44.278 45.100 0.062 0.000 0.817 267 G HN 0.728 nan 8.290 nan 0.000 0.546 268 I N 1.140 121.712 120.570 0.004 0.000 2.378 268 I HA 0.583 4.753 4.170 0.000 0.000 0.291 268 I C 0.294 176.391 176.117 -0.034 0.000 0.992 268 I CA -0.868 60.417 61.300 -0.025 0.000 1.154 268 I CB 1.597 39.554 38.000 -0.071 0.000 1.315 268 I HN 0.644 nan 8.210 nan 0.000 0.448 269 I N 1.515 122.069 120.570 -0.027 0.000 3.002 269 I HA 0.664 4.835 4.170 0.000 0.000 0.310 269 I C -0.700 175.380 176.117 -0.062 0.000 1.087 269 I CA -0.472 60.793 61.300 -0.058 0.000 1.017 269 I CB 2.490 40.435 38.000 -0.091 0.000 1.226 269 I HN 0.291 nan 8.210 nan 0.000 0.443 270 T N 2.554 117.061 114.554 -0.077 0.000 2.779 270 T HA 0.575 4.925 4.350 0.000 0.000 0.280 270 T C -0.527 174.123 174.700 -0.083 0.000 0.987 270 T CA -0.503 61.556 62.100 -0.068 0.000 0.966 270 T CB 1.158 69.996 68.868 -0.050 0.000 0.933 270 T HN 0.719 nan 8.240 nan 0.000 0.442 271 S N 1.843 117.502 115.700 -0.068 0.000 2.537 271 S HA 0.430 4.901 4.470 0.000 0.000 0.270 271 S C -0.246 174.328 174.600 -0.044 0.000 1.142 271 S CA -0.833 57.326 58.200 -0.069 0.000 0.870 271 S CB 0.888 64.046 63.200 -0.070 0.000 1.112 271 S HN 0.775 nan 8.310 nan 0.000 0.466 272 N N 2.035 120.714 118.700 -0.034 0.000 2.204 272 N HA 0.392 5.132 4.740 0.000 0.000 0.219 272 N C 0.088 175.595 175.510 -0.003 0.000 1.151 272 N CA 0.016 53.055 53.050 -0.018 0.000 0.867 272 N CB 0.743 39.224 38.487 -0.011 0.000 1.043 272 N HN 0.603 nan 8.380 nan 0.000 0.516 273 A N -0.140 122.678 122.820 -0.004 0.000 2.287 273 A HA 0.683 5.003 4.320 0.000 0.000 0.273 273 A C 0.112 177.724 177.584 0.047 0.000 1.091 273 A CA -0.501 51.550 52.037 0.024 0.000 0.817 273 A CB 0.498 19.504 19.000 0.011 0.000 1.069 273 A HN 0.266 nan 8.150 nan 0.000 0.492 274 S N 0.175 115.937 115.700 0.103 0.000 2.617 274 S HA 0.494 4.964 4.470 0.000 0.000 0.283 274 S C -0.019 174.697 174.600 0.192 0.000 1.189 274 S CA -0.472 57.797 58.200 0.115 0.000 1.036 274 S CB 1.109 64.379 63.200 0.116 0.000 1.014 274 S HN 0.732 nan 8.310 nan 0.000 0.522 275 M N 3.508 123.147 119.600 0.064 0.000 2.217 275 M HA 0.266 4.747 4.480 0.000 0.000 0.354 275 M C -0.741 175.562 176.300 0.005 0.000 1.225 275 M CA 0.760 56.094 55.300 0.056 0.000 1.137 275 M CB -0.075 32.506 32.600 -0.032 0.000 1.576 275 M HN 0.649 nan 8.290 nan 0.000 0.461 276 H N 2.236 121.309 119.070 0.006 0.000 2.928 276 H HA 0.294 4.850 4.556 0.000 0.000 0.371 276 H C -0.867 174.466 175.328 0.009 0.000 1.186 276 H CA -0.908 55.145 56.048 0.007 0.000 1.134 276 H CB 1.513 31.284 29.762 0.014 0.000 1.824 276 H HN 0.543 nan 8.280 nan 0.000 0.554 277 E N 1.790 122.059 120.200 0.115 0.000 1.775 277 E HA 0.136 4.486 4.350 0.000 0.000 0.266 277 E C -0.613 176.035 176.600 0.080 0.000 1.191 277 E CA 0.134 56.575 56.400 0.069 0.000 1.048 277 E CB -0.350 29.375 29.700 0.041 0.000 1.081 277 E HN 0.320 nan 8.360 nan 0.000 0.434 278 C N 2.791 122.141 119.300 0.082 0.000 3.171 278 C HA 0.565 5.025 4.460 0.000 0.000 0.308 278 C C -0.700 174.325 174.990 0.059 0.000 1.334 278 C CA -0.749 58.308 59.018 0.065 0.000 1.473 278 C CB 1.880 29.659 27.740 0.065 0.000 1.866 278 C HN 0.642 nan 8.230 nan 0.000 0.465 279 N N 0.749 119.477 118.700 0.047 0.000 2.240 279 N HA 0.856 5.596 4.740 0.000 0.000 0.302 279 N C -1.129 174.406 175.510 0.041 0.000 1.106 279 N CA 0.073 53.150 53.050 0.046 0.000 0.778 279 N CB 2.157 40.665 38.487 0.036 0.000 1.431 279 N HN 0.814 nan 8.380 nan 0.000 0.479 280 T N 0.693 115.273 114.554 0.044 0.000 2.802 280 T HA 0.359 4.709 4.350 0.000 0.000 0.311 280 T C 0.164 174.879 174.700 0.025 0.000 1.405 280 T CA -0.662 61.456 62.100 0.030 0.000 1.016 280 T CB 1.686 70.570 68.868 0.026 0.000 1.352 280 T HN 0.410 nan 8.240 nan 0.000 0.498 281 K N -0.458 119.949 120.400 0.011 0.000 2.355 281 K HA 0.373 4.693 4.320 0.000 0.000 0.198 281 K C 0.024 176.617 176.600 -0.012 0.000 1.039 281 K CA 0.048 56.338 56.287 0.005 0.000 1.075 281 K CB 0.720 33.222 32.500 0.003 0.000 0.870 281 K HN 0.544 nan 8.250 nan 0.000 0.540 282 c N 1.688 120.277 118.600 -0.019 0.000 2.505 282 c HA 0.414 4.984 4.570 0.000 0.000 0.342 282 c C -1.529 172.521 174.090 -0.067 0.000 1.121 282 c CA -0.532 55.772 56.329 -0.042 0.000 1.306 282 c CB 0.732 43.230 42.510 -0.020 0.000 1.897 282 c HN 0.307 nan 8.230 nan 0.000 0.446 283 Q N 3.301 123.017 119.800 -0.141 0.000 2.353 283 Q HA 0.796 5.136 4.340 0.000 0.000 0.268 283 Q C -0.140 175.719 176.000 -0.234 0.000 1.045 283 Q CA 0.048 55.732 55.803 -0.199 0.000 0.811 283 Q CB 2.008 30.535 28.738 -0.352 0.000 1.305 283 Q HN 0.911 nan 8.270 nan 0.000 0.447 284 T N 0.183 114.608 114.554 -0.215 0.000 2.916 284 T HA 0.576 4.927 4.350 0.000 0.000 0.292 284 T C -2.139 172.364 174.700 -0.329 0.000 1.064 284 T CA -2.125 59.812 62.100 -0.271 0.000 1.011 284 T CB 1.494 70.230 68.868 -0.220 0.000 1.152 284 T HN 0.406 nan 8.240 nan 0.000 0.510 285 P HA 0.032 nan 4.420 nan 0.000 0.220 285 P C 1.302 178.419 177.300 -0.304 0.000 1.144 285 P CA 0.901 63.762 63.100 -0.398 0.000 0.800 285 P CB 0.002 31.346 31.700 -0.593 0.000 0.772 286 L N -3.321 117.680 121.223 -0.369 0.000 2.354 286 L HA 0.310 4.650 4.340 0.000 0.000 0.212 286 L C 1.236 177.859 176.870 -0.413 0.000 1.091 286 L CA 0.401 55.018 54.840 -0.371 0.000 0.828 286 L CB -0.419 41.342 42.059 -0.498 0.000 0.973 286 L HN 0.045 nan 8.230 nan 0.000 0.461 287 G N -0.883 107.701 108.800 -0.361 0.000 2.325 287 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 287 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 287 G C -1.812 173.052 174.900 -0.060 0.000 1.448 287 G CA -0.207 44.828 45.100 -0.108 0.000 0.838 287 G HN 0.035 nan 8.290 nan 0.000 0.579 288 A N -0.508 122.326 122.820 0.023 0.000 2.322 288 A HA 0.833 5.153 4.320 0.000 0.000 0.269 288 A C -0.052 177.564 177.584 0.053 0.000 1.094 288 A CA -0.329 51.715 52.037 0.013 0.000 0.807 288 A CB 0.379 19.392 19.000 0.022 0.000 1.047 288 A HN 0.814 nan 8.150 nan 0.000 0.487 289 I N 1.483 122.072 120.570 0.032 0.000 2.509 289 I HA 0.293 4.463 4.170 0.000 0.000 0.293 289 I C -0.537 175.597 176.117 0.028 0.000 1.020 289 I CA -0.648 60.681 61.300 0.048 0.000 1.088 289 I CB 2.099 40.129 38.000 0.049 0.000 1.267 289 I HN 0.624 nan 8.210 nan 0.000 0.430 290 N N 4.295 123.012 118.700 0.028 0.000 2.573 290 N HA 0.472 5.212 4.740 0.000 0.000 0.262 290 N C -1.491 174.029 175.510 0.017 0.000 1.029 290 N CA -0.026 53.035 53.050 0.018 0.000 0.882 290 N CB 1.494 39.990 38.487 0.014 0.000 1.204 290 N HN 0.671 nan 8.380 nan 0.000 0.519 291 S N 1.253 116.962 115.700 0.014 0.000 2.567 291 S HA 0.488 4.958 4.470 0.000 0.000 0.270 291 S C -0.363 174.238 174.600 0.003 0.000 1.152 291 S CA -0.432 57.775 58.200 0.012 0.000 0.835 291 S CB 0.728 63.941 63.200 0.022 0.000 1.115 291 S HN 0.227 nan 8.310 nan 0.000 0.459 292 S N 1.447 117.147 115.700 -0.001 0.000 2.559 292 S HA 0.376 4.846 4.470 0.000 0.000 0.226 292 S C 0.265 174.852 174.600 -0.022 0.000 1.000 292 S CA -0.402 57.790 58.200 -0.013 0.000 0.948 292 S CB -0.184 63.010 63.200 -0.010 0.000 0.870 292 S HN 0.571 nan 8.310 nan 0.000 0.497 293 L N 3.211 124.428 121.223 -0.010 0.000 2.467 293 L HA 0.149 4.489 4.340 0.000 0.000 0.270 293 L C -0.961 175.869 176.870 -0.066 0.000 1.205 293 L CA -1.205 53.628 54.840 -0.012 0.000 0.828 293 L CB 0.107 42.185 42.059 0.031 0.000 1.101 293 L HN 0.018 nan 8.230 nan 0.000 0.479 294 P HA -0.094 nan 4.420 nan 0.000 0.222 294 P C -0.382 176.605 177.300 -0.521 0.000 1.153 294 P CA 1.320 64.175 63.100 -0.407 0.000 0.798 294 P CB 0.259 31.587 31.700 -0.619 0.000 0.796 295 Y N -0.162 120.137 120.300 -0.001 0.000 2.633 295 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 295 Y C 0.372 176.274 175.900 0.003 0.000 1.045 295 Y CA -1.046 57.049 58.100 -0.008 0.000 1.098 295 Y CB 1.373 39.812 38.460 -0.035 0.000 1.296 295 Y HN -0.169 nan 8.280 nan 0.000 0.494 296 Q N -0.089 119.823 119.800 0.187 0.000 2.391 296 Q HA 0.400 4.740 4.340 0.000 0.000 0.279 296 Q C -1.405 174.647 176.000 0.087 0.000 1.028 296 Q CA -0.964 54.921 55.803 0.138 0.000 0.836 296 Q CB 1.491 30.323 28.738 0.157 0.000 1.414 296 Q HN 0.568 nan 8.270 nan 0.000 0.397 297 N N 1.889 120.637 118.700 0.080 0.000 2.338 297 N HA 0.228 4.968 4.740 0.000 0.000 0.251 297 N C -0.268 175.407 175.510 0.276 0.000 1.199 297 N CA -0.217 52.850 53.050 0.027 0.000 0.879 297 N CB 0.094 38.550 38.487 -0.051 0.000 1.159 297 N HN 0.754 nan 8.380 nan 0.000 0.514 298 I N -0.650 120.117 120.570 0.328 0.000 2.270 298 I HA 0.012 4.182 4.170 0.000 0.000 0.239 298 I C 0.436 176.699 176.117 0.244 0.000 1.080 298 I CA 0.873 62.331 61.300 0.264 0.000 1.383 298 I CB -0.053 38.069 38.000 0.203 0.000 1.097 298 I HN 0.286 nan 8.210 nan 0.000 0.420 299 H N -0.051 119.039 119.070 0.033 0.000 3.094 299 H HA 0.167 4.724 4.556 0.000 0.000 0.346 299 H C -2.318 172.582 175.328 -0.713 0.000 1.238 299 H CA -1.123 54.725 56.048 -0.333 0.000 1.209 299 H CB 2.623 32.250 29.762 -0.224 0.000 1.911 299 H HN -0.229 nan 8.280 nan 0.000 0.540 300 P HA -0.027 nan 4.420 nan 0.000 0.227 300 P C 0.251 177.457 177.300 -0.157 0.000 1.161 300 P CA 0.251 62.870 63.100 -0.801 0.000 0.788 300 P CB 0.892 32.116 31.700 -0.793 0.000 0.822 301 V N 0.905 120.920 119.914 0.170 0.000 2.488 301 V HA 0.242 4.362 4.120 0.000 0.000 0.277 301 V C 0.482 176.547 176.094 -0.048 0.000 1.046 301 V CA 0.623 62.952 62.300 0.047 0.000 0.986 301 V CB 0.799 32.621 31.823 -0.001 0.000 0.989 301 V HN 0.028 nan 8.190 nan 0.000 0.475 302 T N 6.329 120.844 114.554 -0.066 0.000 2.886 302 T HA 0.617 4.967 4.350 0.000 0.000 0.292 302 T C -0.872 173.761 174.700 -0.112 0.000 1.012 302 T CA -0.339 61.711 62.100 -0.084 0.000 0.982 302 T CB 1.203 70.053 68.868 -0.030 0.000 1.018 302 T HN 0.307 nan 8.240 nan 0.000 0.451 303 I N 3.104 123.574 120.570 -0.167 0.000 2.466 303 I HA 0.626 4.796 4.170 0.000 0.000 0.289 303 I C 0.920 176.958 176.117 -0.132 0.000 1.026 303 I CA 0.050 61.238 61.300 -0.187 0.000 1.078 303 I CB 0.798 38.554 38.000 -0.407 0.000 1.249 303 I HN 0.970 nan 8.210 nan 0.000 0.429 304 G N 7.196 115.957 108.800 -0.064 0.000 2.594 304 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 304 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 304 G C -0.587 174.302 174.900 -0.019 0.000 1.163 304 G CA -0.624 44.457 45.100 -0.032 0.000 1.074 304 G HN 0.553 nan 8.290 nan 0.000 0.589 305 E N 0.176 120.366 120.200 -0.018 0.000 2.235 305 E HA 0.554 4.904 4.350 0.000 0.000 0.252 305 E C -0.768 175.824 176.600 -0.014 0.000 0.886 305 E CA -0.485 55.906 56.400 -0.014 0.000 0.767 305 E CB 1.436 31.129 29.700 -0.013 0.000 1.205 305 E HN 0.671 nan 8.360 nan 0.000 0.421 306 c N 2.565 121.159 118.600 -0.010 0.000 3.108 306 c HA 0.601 5.171 4.570 0.000 0.000 0.321 306 c C -2.180 171.911 174.090 0.001 0.000 1.357 306 c CA -1.507 54.821 56.329 -0.001 0.000 1.562 306 c CB 1.186 43.699 42.510 0.006 0.000 2.003 306 c HN 0.600 nan 8.230 nan 0.000 0.460 307 P HA 0.332 nan 4.420 nan 0.000 0.274 307 P C -1.097 176.228 177.300 0.042 0.000 1.246 307 P CA -0.464 62.635 63.100 -0.001 0.000 0.795 307 P CB 0.448 32.163 31.700 0.025 0.000 1.006 308 K N 1.265 121.679 120.400 0.022 0.000 2.322 308 K HA 0.107 4.428 4.320 0.000 0.000 0.283 308 K C -0.818 175.899 176.600 0.196 0.000 1.042 308 K CA -0.294 56.055 56.287 0.103 0.000 0.958 308 K CB -0.111 32.440 32.500 0.084 0.000 0.984 308 K HN 0.325 nan 8.250 nan 0.000 0.473 309 Y N 4.365 124.713 120.300 0.080 0.000 2.359 309 Y HA 0.374 4.924 4.550 0.000 0.000 0.330 309 Y C -0.705 175.237 175.900 0.070 0.000 1.143 309 Y CA 0.039 58.180 58.100 0.068 0.000 1.318 309 Y CB 0.788 39.267 38.460 0.032 0.000 1.234 309 Y HN 0.367 nan 8.280 nan 0.000 0.522 310 V N 7.403 126.862 119.914 -0.758 0.000 3.049 310 V HA 0.432 4.552 4.120 0.000 0.000 0.309 310 V C 0.009 175.636 176.094 -0.778 0.000 1.148 310 V CA -0.968 60.986 62.300 -0.576 0.000 0.990 310 V CB 2.303 33.949 31.823 -0.295 0.000 1.039 310 V HN 0.895 nan 8.190 nan 0.000 0.430 311 R N 1.987 122.215 120.500 -0.452 0.000 2.313 311 R HA 0.200 4.540 4.340 0.000 0.000 0.199 311 R C 0.654 176.833 176.300 -0.200 0.000 0.958 311 R CA 0.117 56.041 56.100 -0.293 0.000 1.047 311 R CB -0.012 30.205 30.300 -0.138 0.000 0.955 311 R HN 0.667 nan 8.270 nan 0.000 0.481 312 S N 0.640 116.208 115.700 -0.221 0.000 2.563 312 S HA 0.099 4.570 4.470 0.000 0.000 0.284 312 S C 1.080 175.610 174.600 -0.116 0.000 1.331 312 S CA -0.074 58.028 58.200 -0.163 0.000 1.047 312 S CB 1.512 64.592 63.200 -0.200 0.000 0.859 312 S HN 0.382 nan 8.310 nan 0.000 0.514 313 A N 2.028 124.799 122.820 -0.081 0.000 2.169 313 A HA 0.308 4.628 4.320 0.000 0.000 0.210 313 A C 0.691 178.249 177.584 -0.044 0.000 1.168 313 A CA 0.376 52.383 52.037 -0.050 0.000 0.813 313 A CB 0.125 19.103 19.000 -0.037 0.000 0.861 313 A HN 0.680 nan 8.150 nan 0.000 0.481 314 K N -0.217 120.147 120.400 -0.060 0.000 2.561 314 K HA 0.561 4.881 4.320 0.000 0.000 0.254 314 K C -2.254 174.305 176.600 -0.068 0.000 0.942 314 K CA -0.454 55.804 56.287 -0.049 0.000 0.818 314 K CB 1.079 33.558 32.500 -0.035 0.000 1.306 314 K HN 0.118 nan 8.250 nan 0.000 0.435 315 L N 4.755 125.946 121.223 -0.054 0.000 2.492 315 L HA 0.457 4.797 4.340 0.000 0.000 0.258 315 L C -0.779 176.084 176.870 -0.012 0.000 1.028 315 L CA -0.558 54.244 54.840 -0.063 0.000 0.900 315 L CB 1.616 43.607 42.059 -0.114 0.000 1.191 315 L HN 0.516 nan 8.230 nan 0.000 0.459 316 R N 3.355 123.849 120.500 -0.010 0.000 2.439 316 R HA 0.587 4.927 4.340 0.000 0.000 0.310 316 R C -1.020 175.287 176.300 0.011 0.000 0.955 316 R CA -0.576 55.529 56.100 0.008 0.000 0.853 316 R CB 1.952 32.255 30.300 0.006 0.000 1.171 316 R HN 0.483 nan 8.270 nan 0.000 0.449 317 M N 5.646 125.261 119.600 0.024 0.000 2.113 317 M HA 0.211 4.691 4.480 0.000 0.000 0.352 317 M C -0.697 175.619 176.300 0.027 0.000 1.170 317 M CA -0.654 54.660 55.300 0.024 0.000 1.053 317 M CB 1.506 34.126 32.600 0.033 0.000 1.601 317 M HN 0.483 nan 8.290 nan 0.000 0.459 318 V N 5.515 125.443 119.914 0.023 0.000 2.715 318 V HA 0.183 4.303 4.120 0.000 0.000 0.299 318 V C 0.405 176.519 176.094 0.033 0.000 1.054 318 V CA 0.921 63.240 62.300 0.032 0.000 1.077 318 V CB 1.486 33.323 31.823 0.024 0.000 0.972 318 V HN 1.107 nan 8.190 nan 0.000 0.484 319 T N 4.180 118.764 114.554 0.051 0.000 3.125 319 T HA 0.326 4.677 4.350 0.000 0.000 0.252 319 T C 0.853 175.566 174.700 0.022 0.000 0.981 319 T CA 0.577 62.697 62.100 0.033 0.000 1.069 319 T CB 0.125 69.018 68.868 0.041 0.000 1.091 319 T HN 0.890 nan 8.240 nan 0.000 0.460 320 G N 1.690 110.539 108.800 0.081 0.000 2.580 320 G HA2 0.554 4.514 3.960 0.000 0.000 0.225 320 G HA3 0.554 4.514 3.960 0.000 0.000 0.225 320 G C -0.270 174.675 174.900 0.075 0.000 1.521 320 G CA -0.318 44.833 45.100 0.084 0.000 1.068 320 G HN 0.484 nan 8.290 nan 0.000 0.564 321 L N -3.157 118.131 121.223 0.108 0.000 2.211 321 L HA 0.691 5.031 4.340 0.000 0.000 0.259 321 L C 0.554 177.453 176.870 0.049 0.000 1.031 321 L CA -1.363 53.501 54.840 0.041 0.000 0.877 321 L CB 1.273 43.323 42.059 -0.015 0.000 1.457 321 L HN 0.405 nan 8.230 nan 0.000 0.466 322 R N 1.422 121.917 120.500 -0.009 0.000 2.480 322 R HA -0.020 4.320 4.340 0.000 0.000 0.303 322 R C -0.497 175.831 176.300 0.047 0.000 0.985 322 R CA 0.085 56.187 56.100 0.002 0.000 1.051 322 R CB -0.016 30.262 30.300 -0.037 0.000 0.935 322 R HN 0.719 nan 8.270 nan 0.000 0.410 323 N N 4.784 123.518 118.700 0.057 0.000 2.422 323 N HA 0.166 4.906 4.740 0.000 0.000 0.264 323 N C -1.069 174.475 175.510 0.057 0.000 1.063 323 N CA -0.234 52.855 53.050 0.065 0.000 0.959 323 N CB 0.576 39.086 38.487 0.039 0.000 1.087 323 N HN 0.523 nan 8.380 nan 0.000 0.483 324 I N 5.162 125.781 120.570 0.081 0.000 2.641 324 I HA 0.251 4.422 4.170 0.000 0.000 0.275 324 I C -1.719 174.411 176.117 0.022 0.000 1.129 324 I CA -1.570 59.770 61.300 0.066 0.000 1.094 324 I CB 1.762 39.835 38.000 0.121 0.000 1.232 324 I HN 0.429 nan 8.210 nan 0.000 0.503 325 P HA -0.164 nan 4.420 nan 0.000 0.220 325 P C 0.810 178.090 177.300 -0.034 0.000 1.144 325 P CA 0.968 64.046 63.100 -0.036 0.000 0.800 325 P CB 0.205 31.887 31.700 -0.031 0.000 0.772 326 A N -0.719 122.092 122.820 -0.016 0.000 2.416 326 A HA -0.194 4.126 4.320 0.000 0.000 0.293 326 A C 0.489 178.060 177.584 -0.021 0.000 1.452 326 A CA 0.859 52.887 52.037 -0.016 0.000 0.738 326 A CB -1.989 16.994 19.000 -0.028 0.000 1.123 326 A HN 0.424 nan 8.150 nan 0.000 0.389 327 R N 0.000 120.491 120.500 -0.015 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 327 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535