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 1m73_1_E DATA FIRST_RESID 2 DATA SEQUENCE ENGYTYEDYK NTAEWLLSHT KHRPQVAIIC GSGLGGLTDK LTQAQIFDYS DATA SEQUENCE EIPNFPRSTV PGHAGRLVFG FLNGRACVMM QGRFHMYEGY PLWKVTFPVR DATA SEQUENCE VFHLLGVDTL VVTNAAGGLN PKFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE DERFGDRFPA MSDAYDRTMR QRALSTWKQM GEQRELQEGT YVMVAGPSFE DATA SEQUENCE TVAECRVLQK LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE LEKANHEEVL AAGKQAAQKL EQFVSILMAS IPLPDKAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.556 176.600 -0.074 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 3 N N 0.713 119.240 118.700 -0.288 0.000 2.119 3 N HA -0.112 4.628 4.740 -0.001 0.000 0.211 3 N C 1.280 175.973 175.510 -1.361 0.000 1.334 3 N CA 2.649 55.301 53.050 -0.663 0.000 0.880 3 N CB 0.236 38.339 38.487 -0.640 0.000 1.067 3 N HN 0.309 nan 8.380 nan 0.000 0.436 4 G N -0.481 107.404 108.800 -1.526 0.000 4.148 4 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.221 4 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.221 4 G C -0.241 174.043 174.900 -1.026 0.000 1.373 4 G CA 0.775 44.642 45.100 -2.055 0.000 0.940 4 G HN 0.606 nan 8.290 nan 0.000 0.610 5 Y N 1.954 121.964 120.300 -0.483 0.000 2.458 5 Y HA 0.619 5.168 4.550 -0.001 0.000 0.322 5 Y C 1.161 177.016 175.900 -0.076 0.000 1.259 5 Y CA 0.084 58.037 58.100 -0.245 0.000 1.302 5 Y CB 1.470 39.717 38.460 -0.354 0.000 1.314 5 Y HN 0.546 nan 8.280 nan 0.000 0.509 6 T N -3.262 111.399 114.554 0.179 0.000 2.930 6 T HA 0.212 4.561 4.350 -0.001 0.000 0.290 6 T C 0.348 175.300 174.700 0.420 0.000 1.052 6 T CA -0.626 61.619 62.100 0.241 0.000 1.017 6 T CB 0.785 69.738 68.868 0.141 0.000 1.137 6 T HN 0.642 nan 8.240 nan 0.000 0.511 7 Y N 0.655 121.158 120.300 0.340 0.000 2.165 7 Y HA -0.102 4.448 4.550 -0.001 0.000 0.286 7 Y C 2.580 178.672 175.900 0.319 0.000 1.155 7 Y CA 2.097 60.425 58.100 0.381 0.000 1.164 7 Y CB -0.028 38.489 38.460 0.096 0.000 0.978 7 Y HN 0.831 nan 8.280 nan 0.000 0.513 8 E N -0.072 120.320 120.200 0.320 0.000 2.265 8 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 8 E C 1.400 178.068 176.600 0.112 0.000 0.996 8 E CA 1.218 57.737 56.400 0.199 0.000 0.832 8 E CB -0.069 29.730 29.700 0.165 0.000 0.756 8 E HN 0.601 nan 8.360 nan 0.000 0.491 9 D N -0.437 120.014 120.400 0.085 0.000 2.117 9 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 9 D C 1.720 177.990 176.300 -0.051 0.000 0.982 9 D CA 1.048 55.038 54.000 -0.016 0.000 0.828 9 D CB -0.385 40.361 40.800 -0.090 0.000 0.967 9 D HN 0.308 nan 8.370 nan 0.000 0.464 10 Y N 1.245 121.562 120.300 0.028 0.000 2.163 10 Y HA -0.098 4.452 4.550 -0.001 0.000 0.288 10 Y C 2.469 178.310 175.900 -0.099 0.000 1.136 10 Y CA 0.990 59.040 58.100 -0.085 0.000 1.147 10 Y CB -0.291 38.102 38.460 -0.111 0.000 0.987 10 Y HN -0.128 nan 8.280 nan 0.000 0.509 11 K N 0.406 120.823 120.400 0.028 0.000 2.032 11 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 11 K C 1.701 178.352 176.600 0.085 0.000 1.048 11 K CA 1.773 58.078 56.287 0.030 0.000 0.927 11 K CB -0.182 32.352 32.500 0.056 0.000 0.712 11 K HN 0.277 nan 8.250 nan 0.000 0.441 12 N N 0.143 118.898 118.700 0.092 0.000 2.166 12 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 12 N C 1.682 177.277 175.510 0.142 0.000 1.019 12 N CA 1.687 54.804 53.050 0.113 0.000 0.856 12 N CB -0.524 38.017 38.487 0.091 0.000 0.993 12 N HN 0.253 nan 8.380 nan 0.000 0.426 13 T N 0.866 115.491 114.554 0.118 0.000 2.857 13 T HA 0.039 4.389 4.350 -0.001 0.000 0.266 13 T C 1.964 176.774 174.700 0.182 0.000 1.048 13 T CA 1.085 63.271 62.100 0.144 0.000 1.139 13 T CB -0.143 68.823 68.868 0.163 0.000 0.874 13 T HN 0.318 nan 8.240 nan 0.000 0.455 14 A N 1.611 124.511 122.820 0.134 0.000 1.898 14 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 14 A C 2.168 179.841 177.584 0.147 0.000 1.181 14 A CA 1.362 53.480 52.037 0.135 0.000 0.620 14 A CB -0.438 18.617 19.000 0.093 0.000 0.819 14 A HN 0.524 nan 8.150 nan 0.000 0.442 15 E N -1.661 118.627 120.200 0.147 0.000 2.106 15 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 15 E C 1.728 178.433 176.600 0.175 0.000 0.984 15 E CA 1.172 57.653 56.400 0.135 0.000 0.806 15 E CB -0.235 29.540 29.700 0.124 0.000 0.750 15 E HN 0.843 nan 8.360 nan 0.000 0.458 16 W N 1.434 122.758 121.300 0.041 0.000 2.358 16 W HA -0.171 4.489 4.660 -0.001 0.000 0.303 16 W C 1.696 178.227 176.519 0.021 0.000 1.208 16 W CA 1.310 58.675 57.345 0.034 0.000 1.274 16 W CB -0.139 29.278 29.460 -0.071 0.000 1.138 16 W HN -0.030 nan 8.180 nan 0.000 0.515 17 L N -0.316 121.053 121.223 0.243 0.000 1.994 17 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 17 L C 2.424 179.230 176.870 -0.107 0.000 1.071 17 L CA 0.808 55.635 54.840 -0.022 0.000 0.745 17 L CB -1.203 40.910 42.059 0.089 0.000 0.892 17 L HN 0.026 nan 8.230 nan 0.000 0.431 18 L N 0.032 121.256 121.223 0.002 0.000 2.042 18 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 18 L C 2.787 179.623 176.870 -0.057 0.000 1.076 18 L CA 2.203 57.039 54.840 -0.006 0.000 0.749 18 L CB -1.308 40.770 42.059 0.033 0.000 0.893 18 L HN 0.401 nan 8.230 nan 0.000 0.432 19 S N -2.915 112.744 115.700 -0.068 0.000 2.607 19 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 19 S C 1.425 175.828 174.600 -0.329 0.000 0.969 19 S CA 0.488 58.602 58.200 -0.142 0.000 0.927 19 S CB -0.419 62.723 63.200 -0.097 0.000 0.772 19 S HN 0.541 nan 8.310 nan 0.000 0.533 20 H N -0.153 118.673 119.070 -0.406 0.000 3.046 20 H HA 0.407 4.963 4.556 -0.001 0.000 0.262 20 H C 0.131 175.379 175.328 -0.133 0.000 1.044 20 H CA 0.389 56.194 56.048 -0.406 0.000 1.209 20 H CB 1.140 30.366 29.762 -0.892 0.000 1.507 20 H HN 0.370 nan 8.280 nan 0.000 0.507 21 T N -0.183 114.332 114.554 -0.064 0.000 2.893 21 T HA 0.260 4.609 4.350 -0.001 0.000 0.293 21 T C 0.545 175.229 174.700 -0.027 0.000 1.027 21 T CA -0.791 61.290 62.100 -0.032 0.000 0.988 21 T CB 1.118 69.826 68.868 -0.267 0.000 1.043 21 T HN 0.360 nan 8.240 nan 0.000 0.461 22 K N 2.244 122.645 120.400 0.002 0.000 2.365 22 K HA 0.139 4.458 4.320 -0.001 0.000 0.197 22 K C 0.708 177.266 176.600 -0.069 0.000 1.042 22 K CA 0.478 56.727 56.287 -0.062 0.000 0.987 22 K CB -0.040 32.391 32.500 -0.115 0.000 0.779 22 K HN 0.572 nan 8.250 nan 0.000 0.484 23 H N 1.758 120.812 119.070 -0.027 0.000 2.732 23 H HA 0.195 4.750 4.556 -0.001 0.000 0.351 23 H C -0.173 175.194 175.328 0.065 0.000 1.090 23 H CA -0.094 55.961 56.048 0.012 0.000 1.431 23 H CB 0.703 30.499 29.762 0.056 0.000 1.447 23 H HN -0.031 nan 8.280 nan 0.000 0.582 24 R N 3.578 124.177 120.500 0.165 0.000 2.443 24 R HA 0.230 4.570 4.340 -0.001 0.000 0.287 24 R C -2.515 173.848 176.300 0.106 0.000 1.425 24 R CA -1.954 54.223 56.100 0.129 0.000 1.300 24 R CB 0.939 31.289 30.300 0.082 0.000 1.129 24 R HN 0.574 nan 8.270 nan 0.000 0.577 25 P HA 0.064 nan 4.420 nan 0.000 0.268 25 P C -0.000 177.290 177.300 -0.016 0.000 1.205 25 P CA -0.065 63.029 63.100 -0.011 0.000 0.771 25 P CB 1.593 33.214 31.700 -0.132 0.000 0.858 26 Q N 1.736 121.522 119.800 -0.022 0.000 2.442 26 Q HA 0.117 4.456 4.340 -0.001 0.000 0.228 26 Q C -0.134 175.849 176.000 -0.029 0.000 0.902 26 Q CA 0.633 56.435 55.803 -0.002 0.000 0.933 26 Q CB 0.686 29.442 28.738 0.029 0.000 1.071 26 Q HN 0.329 nan 8.270 nan 0.000 0.562 27 V N 1.262 121.135 119.914 -0.068 0.000 2.555 27 V HA 0.694 4.814 4.120 -0.001 0.000 0.302 27 V C -0.601 175.361 176.094 -0.220 0.000 1.038 27 V CA -0.709 61.535 62.300 -0.094 0.000 0.887 27 V CB 1.465 33.262 31.823 -0.043 0.000 0.991 27 V HN 0.251 nan 8.190 nan 0.000 0.434 28 A N 5.497 128.171 122.820 -0.242 0.000 2.331 28 A HA 0.920 5.240 4.320 -0.001 0.000 0.320 28 A C -0.842 176.586 177.584 -0.260 0.000 1.138 28 A CA -0.514 51.281 52.037 -0.405 0.000 0.790 28 A CB 0.764 19.494 19.000 -0.450 0.000 1.206 28 A HN 0.768 nan 8.150 nan 0.000 0.470 29 I N 3.085 123.498 120.570 -0.263 0.000 2.447 29 I HA 0.354 4.524 4.170 -0.001 0.000 0.287 29 I C -0.863 175.182 176.117 -0.120 0.000 1.023 29 I CA -0.268 60.927 61.300 -0.174 0.000 1.083 29 I CB 1.848 39.760 38.000 -0.146 0.000 1.245 29 I HN 0.496 nan 8.210 nan 0.000 0.434 30 I N 5.276 125.793 120.570 -0.089 0.000 2.312 30 I HA 0.292 4.462 4.170 -0.001 0.000 0.290 30 I C -0.272 175.813 176.117 -0.052 0.000 1.008 30 I CA -0.459 60.808 61.300 -0.055 0.000 1.226 30 I CB 1.178 39.145 38.000 -0.055 0.000 1.371 30 I HN 0.550 nan 8.210 nan 0.000 0.468 31 C N 5.569 124.852 119.300 -0.029 0.000 2.514 31 C HA 0.511 4.971 4.460 -0.001 0.000 0.392 31 C C 1.356 176.354 174.990 0.013 0.000 1.294 31 C CA -0.450 58.565 59.018 -0.004 0.000 1.957 31 C CB -0.059 27.686 27.740 0.008 0.000 2.541 31 C HN 0.956 nan 8.230 nan 0.000 0.569 32 G N 2.195 111.012 108.800 0.028 0.000 2.509 32 G HA2 0.389 4.349 3.960 -0.001 0.000 0.269 32 G HA3 0.389 4.349 3.960 -0.001 0.000 0.269 32 G C -0.241 174.714 174.900 0.092 0.000 1.416 32 G CA -0.268 44.869 45.100 0.062 0.000 1.052 32 G HN 0.716 nan 8.290 nan 0.000 0.542 33 S N -0.642 115.130 115.700 0.120 0.000 2.505 33 S HA 0.436 4.906 4.470 -0.001 0.000 0.276 33 S C 1.231 175.888 174.600 0.095 0.000 1.274 33 S CA 0.782 59.055 58.200 0.122 0.000 1.053 33 S CB 0.721 64.008 63.200 0.144 0.000 0.919 33 S HN 1.836 nan 8.310 nan 0.000 0.490 34 G N 2.608 111.459 108.800 0.086 0.000 2.205 34 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.261 34 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.261 34 G C 0.526 175.461 174.900 0.059 0.000 0.980 34 G CA 0.303 45.446 45.100 0.071 0.000 0.632 34 G HN 0.632 nan 8.290 nan 0.000 0.533 35 L N 1.023 122.281 121.223 0.057 0.000 2.592 35 L HA 0.321 4.661 4.340 -0.001 0.000 0.227 35 L C 2.627 179.520 176.870 0.037 0.000 1.127 35 L CA 0.616 55.484 54.840 0.046 0.000 0.884 35 L CB -0.076 42.011 42.059 0.046 0.000 1.065 35 L HN 0.252 nan 8.230 nan 0.000 0.457 36 G N 0.258 109.082 108.800 0.040 0.000 2.535 36 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 36 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 36 G C 1.517 176.431 174.900 0.023 0.000 1.122 36 G CA 0.609 45.727 45.100 0.031 0.000 0.769 36 G HN 0.474 nan 8.290 nan 0.000 0.549 37 G N 0.625 109.441 108.800 0.027 0.000 2.535 37 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 37 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 37 G C 1.598 176.510 174.900 0.019 0.000 1.122 37 G CA 0.175 45.289 45.100 0.024 0.000 0.769 37 G HN 0.448 nan 8.290 nan 0.000 0.549 38 L N 1.274 122.507 121.223 0.017 0.000 2.187 38 L HA -0.133 4.207 4.340 -0.001 0.000 0.213 38 L C 3.298 180.170 176.870 0.004 0.000 1.100 38 L CA 1.691 56.538 54.840 0.011 0.000 0.765 38 L CB -0.434 41.628 42.059 0.004 0.000 0.904 38 L HN 0.440 nan 8.230 nan 0.000 0.437 39 T N -4.592 109.962 114.554 -0.001 0.000 2.881 39 T HA -0.187 4.162 4.350 -0.001 0.000 0.270 39 T C 1.344 176.047 174.700 0.005 0.000 1.068 39 T CA 1.246 63.342 62.100 -0.006 0.000 1.131 39 T CB -0.362 68.501 68.868 -0.008 0.000 0.871 39 T HN 0.277 nan 8.240 nan 0.000 0.479 40 D N 1.636 122.044 120.400 0.012 0.000 2.312 40 D HA 0.017 4.657 4.640 -0.001 0.000 0.211 40 D C 1.731 178.045 176.300 0.024 0.000 0.964 40 D CA 0.721 54.732 54.000 0.018 0.000 0.877 40 D CB -0.101 40.709 40.800 0.018 0.000 0.924 40 D HN 0.531 nan 8.370 nan 0.000 0.515 41 K N 0.067 120.482 120.400 0.025 0.000 2.444 41 K HA 0.154 4.474 4.320 -0.001 0.000 0.193 41 K C 0.581 177.209 176.600 0.047 0.000 1.024 41 K CA -0.044 56.263 56.287 0.034 0.000 1.077 41 K CB 0.620 33.139 32.500 0.031 0.000 0.833 41 K HN 0.086 nan 8.250 nan 0.000 0.517 42 L N 1.993 123.243 121.223 0.044 0.000 2.371 42 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 42 L C 0.567 177.500 176.870 0.105 0.000 1.124 42 L CA -0.377 54.503 54.840 0.067 0.000 0.816 42 L CB 1.040 43.114 42.059 0.026 0.000 1.129 42 L HN 0.107 nan 8.230 nan 0.000 0.448 43 T N -0.463 114.202 114.554 0.186 0.000 2.824 43 T HA 0.328 4.678 4.350 -0.001 0.000 0.280 43 T C -0.051 174.863 174.700 0.356 0.000 0.995 43 T CA -0.686 61.546 62.100 0.220 0.000 1.009 43 T CB 1.769 70.754 68.868 0.195 0.000 0.955 43 T HN 0.526 nan 8.240 nan 0.000 0.452 44 Q N -1.091 118.874 119.800 0.274 0.000 2.494 44 Q HA -0.150 4.189 4.340 -0.001 0.000 0.272 44 Q C 0.378 176.541 176.000 0.272 0.000 1.145 44 Q CA 0.866 56.865 55.803 0.326 0.000 0.943 44 Q CB -2.727 26.342 28.738 0.551 0.000 1.338 44 Q HN 1.305 nan 8.270 nan 0.000 0.492 45 A N 0.562 123.457 122.820 0.126 0.000 2.531 45 A HA 0.311 4.631 4.320 -0.001 0.000 0.236 45 A C 0.405 177.979 177.584 -0.016 0.000 1.062 45 A CA 0.466 52.510 52.037 0.012 0.000 0.760 45 A CB 0.398 19.405 19.000 0.010 0.000 0.995 45 A HN 0.307 nan 8.150 nan 0.000 0.501 46 Q N 1.719 121.460 119.800 -0.099 0.000 2.275 46 Q HA 0.561 4.901 4.340 -0.001 0.000 0.266 46 Q C -1.473 174.447 176.000 -0.133 0.000 1.002 46 Q CA -0.352 55.365 55.803 -0.144 0.000 0.761 46 Q CB 1.176 29.802 28.738 -0.186 0.000 1.255 46 Q HN 0.748 nan 8.270 nan 0.000 0.446 47 I N 3.595 124.040 120.570 -0.209 0.000 2.440 47 I HA 0.398 4.568 4.170 -0.001 0.000 0.294 47 I C -0.761 175.152 176.117 -0.340 0.000 0.995 47 I CA -0.410 60.800 61.300 -0.149 0.000 1.306 47 I CB 0.739 38.681 38.000 -0.096 0.000 1.407 47 I HN 0.517 nan 8.210 nan 0.000 0.501 48 F N 2.822 122.809 119.950 0.061 0.000 2.565 48 F HA 0.320 4.846 4.527 -0.001 0.000 0.313 48 F C -0.198 175.584 175.800 -0.030 0.000 1.091 48 F CA -0.820 57.220 58.000 0.067 0.000 0.915 48 F CB 1.648 40.741 39.000 0.155 0.000 1.208 48 F HN 0.316 nan 8.300 nan 0.000 0.453 49 D N 1.383 121.884 120.400 0.168 0.000 2.249 49 D HA 0.203 4.843 4.640 -0.001 0.000 0.246 49 D C 0.668 176.997 176.300 0.049 0.000 1.114 49 D CA 0.016 54.016 54.000 -0.002 0.000 0.854 49 D CB 0.674 41.480 40.800 0.009 0.000 1.132 49 D HN 0.295 nan 8.370 nan 0.000 0.461 50 Y N 1.310 121.573 120.300 -0.063 0.000 2.228 50 Y HA -0.259 4.290 4.550 -0.001 0.000 0.285 50 Y C 2.430 178.354 175.900 0.040 0.000 1.178 50 Y CA 0.929 58.963 58.100 -0.110 0.000 1.202 50 Y CB -1.177 37.437 38.460 0.257 0.000 0.974 50 Y HN 0.348 nan 8.280 nan 0.000 0.527 51 S N 0.250 116.065 115.700 0.192 0.000 2.365 51 S HA -0.266 4.204 4.470 -0.001 0.000 0.225 51 S C 1.698 176.311 174.600 0.023 0.000 1.039 51 S CA 1.728 59.987 58.200 0.099 0.000 1.033 51 S CB -0.578 62.650 63.200 0.046 0.000 0.887 51 S HN 0.801 nan 8.310 nan 0.000 0.447 52 E N 1.145 121.348 120.200 0.005 0.000 2.371 52 E HA 0.102 4.452 4.350 -0.001 0.000 0.194 52 E C 0.151 176.515 176.600 -0.394 0.000 1.012 52 E CA 0.104 56.459 56.400 -0.075 0.000 0.860 52 E CB -0.374 29.378 29.700 0.087 0.000 0.811 52 E HN 0.479 nan 8.360 nan 0.000 0.502 53 I N 2.876 123.240 120.570 -0.342 0.000 2.379 53 I HA 0.071 4.241 4.170 -0.001 0.000 0.290 53 I C -1.660 174.238 176.117 -0.365 0.000 1.063 53 I CA -2.142 58.804 61.300 -0.590 0.000 1.351 53 I CB 0.676 38.529 38.000 -0.245 0.000 1.410 53 I HN -0.193 nan 8.210 nan 0.000 0.505 54 P HA -0.288 nan 4.420 nan 0.000 0.218 54 P C 0.666 177.893 177.300 -0.121 0.000 1.018 54 P CA 1.843 64.747 63.100 -0.328 0.000 1.016 54 P CB 0.036 31.540 31.700 -0.327 0.000 0.748 55 N N -2.885 115.788 118.700 -0.046 0.000 2.230 55 N HA 0.077 4.817 4.740 -0.001 0.000 0.202 55 N C 0.042 175.349 175.510 -0.338 0.000 1.119 55 N CA -0.101 52.839 53.050 -0.183 0.000 0.851 55 N CB -0.046 38.235 38.487 -0.343 0.000 0.990 55 N HN 0.154 nan 8.380 nan 0.000 0.497 56 F N 3.172 123.060 119.950 -0.104 0.000 2.571 56 F HA 0.119 4.645 4.527 -0.001 0.000 0.384 56 F C -1.729 174.029 175.800 -0.071 0.000 1.058 56 F CA -1.445 56.564 58.000 0.016 0.000 1.200 56 F CB 0.584 39.670 39.000 0.142 0.000 1.077 56 F HN -0.085 nan 8.300 nan 0.000 0.558 57 P HA 0.077 nan 4.420 nan 0.000 0.267 57 P C -0.712 176.660 177.300 0.122 0.000 1.205 57 P CA 0.121 63.071 63.100 -0.250 0.000 0.765 57 P CB 0.542 31.699 31.700 -0.904 0.000 0.828 58 R N 1.330 121.937 120.500 0.179 0.000 2.583 58 R HA 0.419 4.759 4.340 -0.001 0.000 0.268 58 R C 0.246 176.797 176.300 0.418 0.000 1.101 58 R CA -0.559 55.744 56.100 0.339 0.000 1.180 58 R CB 0.472 30.881 30.300 0.181 0.000 1.128 58 R HN 0.428 nan 8.270 nan 0.000 0.568 59 S N 0.435 116.409 115.700 0.458 0.000 2.565 59 S HA 0.004 4.473 4.470 -0.001 0.000 0.274 59 S C 1.430 176.173 174.600 0.239 0.000 1.309 59 S CA -0.491 57.982 58.200 0.455 0.000 1.043 59 S CB 1.534 64.957 63.200 0.372 0.000 0.939 59 S HN 0.742 nan 8.310 nan 0.000 0.504 60 T N 0.705 115.374 114.554 0.191 0.000 2.708 60 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 60 T C 1.248 175.983 174.700 0.058 0.000 1.037 60 T CA 1.443 63.560 62.100 0.028 0.000 1.146 60 T CB -0.165 68.660 68.868 -0.071 0.000 0.865 60 T HN 0.406 nan 8.240 nan 0.000 0.435 61 V N 0.741 120.718 119.914 0.104 0.000 3.177 61 V HA 0.189 4.308 4.120 -0.001 0.000 0.219 61 V C -0.761 175.412 176.094 0.131 0.000 1.344 61 V CA -0.178 62.182 62.300 0.099 0.000 1.324 61 V CB -0.752 31.121 31.823 0.084 0.000 1.165 61 V HN 0.206 nan 8.190 nan 0.000 0.510 62 P HA -0.138 nan 4.420 nan 0.000 0.217 62 P C 1.510 178.901 177.300 0.152 0.000 1.158 62 P CA 2.356 65.553 63.100 0.162 0.000 0.887 62 P CB -0.335 31.472 31.700 0.179 0.000 0.792 63 G N -0.299 108.563 108.800 0.103 0.000 3.947 63 G HA2 -0.461 3.499 3.960 -0.001 0.000 0.365 63 G HA3 -0.461 3.499 3.960 -0.001 0.000 0.365 63 G C 1.119 175.915 174.900 -0.172 0.000 1.532 63 G CA 1.605 46.668 45.100 -0.062 0.000 1.426 63 G HN 0.413 nan 8.290 nan 0.000 0.794 64 H N 1.224 120.296 119.070 0.003 0.000 2.489 64 H HA 0.327 4.882 4.556 -0.001 0.000 0.295 64 H C 2.790 178.095 175.328 -0.037 0.000 1.082 64 H CA 2.006 58.038 56.048 -0.026 0.000 1.295 64 H CB -0.383 29.375 29.762 -0.006 0.000 1.380 64 H HN 0.673 nan 8.280 nan 0.000 0.548 65 A N 0.845 123.724 122.820 0.098 0.000 2.067 65 A HA 0.145 4.465 4.320 -0.001 0.000 0.217 65 A C 1.752 179.336 177.584 0.000 0.000 1.156 65 A CA 0.837 52.914 52.037 0.066 0.000 0.683 65 A CB -0.311 18.750 19.000 0.101 0.000 0.808 65 A HN 0.391 nan 8.150 nan 0.000 0.455 66 G N 0.804 109.557 108.800 -0.078 0.000 2.468 66 G HA2 0.529 4.489 3.960 -0.001 0.000 0.320 66 G HA3 0.529 4.489 3.960 -0.001 0.000 0.320 66 G C -0.284 174.070 174.900 -0.910 0.000 1.137 66 G CA -0.539 44.387 45.100 -0.290 0.000 0.984 66 G HN 0.502 nan 8.290 nan 0.000 0.462 67 R N 2.152 122.173 120.500 -0.798 0.000 2.692 67 R HA 0.431 4.771 4.340 -0.001 0.000 0.269 67 R C -2.444 173.750 176.300 -0.176 0.000 1.030 67 R CA -1.161 54.536 56.100 -0.672 0.000 0.882 67 R CB 1.126 31.255 30.300 -0.285 0.000 1.250 67 R HN 0.309 nan 8.270 nan 0.000 0.465 68 L N 1.639 122.889 121.223 0.045 0.000 2.265 68 L HA 0.451 4.791 4.340 -0.001 0.000 0.289 68 L C -0.949 176.062 176.870 0.234 0.000 1.033 68 L CA -0.529 54.434 54.840 0.206 0.000 0.814 68 L CB 1.618 43.845 42.059 0.281 0.000 1.203 68 L HN 0.476 nan 8.230 nan 0.000 0.423 69 V N 5.282 125.243 119.914 0.079 0.000 2.409 69 V HA 0.443 4.562 4.120 -0.001 0.000 0.291 69 V C -0.423 175.650 176.094 -0.036 0.000 1.020 69 V CA -0.648 61.701 62.300 0.082 0.000 0.848 69 V CB 1.171 32.992 31.823 -0.004 0.000 0.990 69 V HN 0.382 nan 8.190 nan 0.000 0.430 70 F N 2.911 122.743 119.950 -0.197 0.000 2.421 70 F HA 0.893 5.419 4.527 -0.001 0.000 0.337 70 F C 0.896 176.347 175.800 -0.582 0.000 1.105 70 F CA -0.032 57.724 58.000 -0.407 0.000 1.049 70 F CB 1.885 40.567 39.000 -0.529 0.000 1.139 70 F HN 0.731 nan 8.300 nan 0.000 0.479 71 G N 1.502 110.088 108.800 -0.356 0.000 2.500 71 G HA2 0.540 4.500 3.960 -0.001 0.000 0.299 71 G HA3 0.540 4.500 3.960 -0.001 0.000 0.299 71 G C -2.202 172.479 174.900 -0.364 0.000 1.242 71 G CA -0.726 44.210 45.100 -0.273 0.000 0.859 71 G HN 0.214 nan 8.290 nan 0.000 0.481 72 F N -0.180 119.825 119.950 0.092 0.000 2.493 72 F HA 0.736 5.263 4.527 -0.000 0.000 0.329 72 F C -0.362 175.459 175.800 0.035 0.000 1.126 72 F CA -0.686 57.356 58.000 0.071 0.000 0.937 72 F CB 2.360 41.408 39.000 0.079 0.000 1.146 72 F HN 0.337 nan 8.300 nan 0.000 0.442 73 L N 3.815 125.154 121.223 0.193 0.000 2.349 73 L HA 0.465 4.805 4.340 -0.001 0.000 0.278 73 L C 0.287 177.220 176.870 0.106 0.000 0.996 73 L CA -0.468 54.439 54.840 0.112 0.000 0.825 73 L CB 1.267 43.357 42.059 0.051 0.000 1.243 73 L HN 0.649 nan 8.230 nan 0.000 0.412 74 N N 4.016 122.766 118.700 0.083 0.000 2.696 74 N HA -0.219 4.520 4.740 -0.001 0.000 0.254 74 N C 0.867 176.414 175.510 0.061 0.000 0.988 74 N CA 1.698 54.784 53.050 0.060 0.000 0.775 74 N CB -0.719 37.795 38.487 0.045 0.000 0.933 74 N HN 1.186 nan 8.380 nan 0.000 0.539 75 G N -1.956 106.892 108.800 0.080 0.000 2.218 75 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 75 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 75 G C -0.071 174.897 174.900 0.114 0.000 0.994 75 G CA 0.190 45.333 45.100 0.070 0.000 0.637 75 G HN 0.471 nan 8.290 nan 0.000 0.505 76 R N 0.527 121.113 120.500 0.143 0.000 2.664 76 R HA 0.784 5.123 4.340 -0.001 0.000 0.286 76 R C 0.176 176.599 176.300 0.204 0.000 0.967 76 R CA -0.022 56.165 56.100 0.144 0.000 0.933 76 R CB 1.479 31.829 30.300 0.084 0.000 1.146 76 R HN 0.663 nan 8.270 nan 0.000 0.468 77 A N 1.798 124.717 122.820 0.167 0.000 2.362 77 A HA 0.468 4.788 4.320 -0.001 0.000 0.276 77 A C -0.140 177.399 177.584 -0.075 0.000 1.153 77 A CA -0.300 51.760 52.037 0.038 0.000 0.813 77 A CB 0.131 19.167 19.000 0.059 0.000 1.081 77 A HN 0.723 nan 8.150 nan 0.000 0.507 78 C N 0.496 119.692 119.300 -0.173 0.000 2.822 78 C HA 0.857 5.317 4.460 -0.001 0.000 0.341 78 C C -0.152 174.596 174.990 -0.402 0.000 1.301 78 C CA -0.433 58.445 59.018 -0.234 0.000 1.706 78 C CB 1.796 29.431 27.740 -0.175 0.000 2.178 78 C HN 0.883 nan 8.230 nan 0.000 0.481 79 V N 2.456 122.048 119.914 -0.536 0.000 2.671 79 V HA 0.481 4.600 4.120 -0.001 0.000 0.292 79 V C -1.168 174.563 176.094 -0.606 0.000 1.115 79 V CA -0.106 61.683 62.300 -0.852 0.000 0.918 79 V CB 1.177 32.178 31.823 -1.370 0.000 1.036 79 V HN 0.910 nan 8.190 nan 0.000 0.445 80 M N 6.782 126.148 119.600 -0.391 0.000 2.404 80 M HA 0.577 5.056 4.480 -0.001 0.000 0.338 80 M C -0.403 175.825 176.300 -0.120 0.000 1.150 80 M CA -0.425 54.741 55.300 -0.224 0.000 1.016 80 M CB 2.091 34.610 32.600 -0.135 0.000 1.672 80 M HN 0.659 nan 8.290 nan 0.000 0.448 81 M N 3.351 122.930 119.600 -0.034 0.000 2.047 81 M HA 0.255 4.735 4.480 -0.001 0.000 0.342 81 M C -0.846 175.499 176.300 0.074 0.000 1.058 81 M CA -0.297 55.065 55.300 0.103 0.000 0.991 81 M CB 0.788 33.481 32.600 0.156 0.000 1.474 81 M HN 0.636 nan 8.290 nan 0.000 0.419 82 Q N 4.189 124.036 119.800 0.079 0.000 2.349 82 Q HA 0.503 4.842 4.340 -0.001 0.000 0.254 82 Q C -0.200 175.846 176.000 0.076 0.000 0.980 82 Q CA 0.239 56.068 55.803 0.044 0.000 0.924 82 Q CB 0.930 29.672 28.738 0.005 0.000 1.209 82 Q HN 1.019 nan 8.270 nan 0.000 0.445 83 G N 3.717 112.567 108.800 0.083 0.000 2.830 83 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.298 83 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.298 83 G C -0.595 174.336 174.900 0.052 0.000 1.031 83 G CA -0.166 45.004 45.100 0.116 0.000 1.179 83 G HN 0.764 nan 8.290 nan 0.000 0.527 84 R N 0.452 120.917 120.500 -0.058 0.000 2.577 84 R HA 0.826 5.166 4.340 -0.001 0.000 0.269 84 R C -0.137 175.960 176.300 -0.339 0.000 1.084 84 R CA -0.721 55.175 56.100 -0.340 0.000 1.163 84 R CB 0.613 30.727 30.300 -0.310 0.000 1.100 84 R HN 0.135 nan 8.270 nan 0.000 0.547 85 F N -0.115 119.642 119.950 -0.321 0.000 2.375 85 F HA 0.344 4.871 4.527 -0.001 0.000 0.333 85 F C 0.229 175.753 175.800 -0.460 0.000 1.104 85 F CA -0.499 57.210 58.000 -0.486 0.000 1.149 85 F CB 0.776 39.181 39.000 -0.993 0.000 1.190 85 F HN 0.482 nan 8.300 nan 0.000 0.533 86 H N 1.164 120.197 119.070 -0.063 0.000 2.821 86 H HA 0.317 4.873 4.556 -0.001 0.000 0.373 86 H C 0.792 176.049 175.328 -0.119 0.000 1.165 86 H CA -0.806 55.118 56.048 -0.206 0.000 1.154 86 H CB 1.797 31.103 29.762 -0.760 0.000 1.765 86 H HN 0.628 nan 8.280 nan 0.000 0.549 87 M N 0.819 120.454 119.600 0.059 0.000 2.319 87 M HA -0.065 4.415 4.480 -0.001 0.000 0.265 87 M C 1.093 177.437 176.300 0.074 0.000 1.068 87 M CA 1.459 56.799 55.300 0.067 0.000 1.118 87 M CB -0.375 32.260 32.600 0.058 0.000 1.395 87 M HN 0.728 nan 8.290 nan 0.000 0.435 88 Y N 0.759 121.146 120.300 0.144 0.000 2.569 88 Y HA 0.078 4.628 4.550 -0.001 0.000 0.293 88 Y C 1.328 177.255 175.900 0.045 0.000 1.144 88 Y CA 0.986 59.131 58.100 0.075 0.000 1.321 88 Y CB -1.042 37.456 38.460 0.064 0.000 0.982 88 Y HN 0.379 nan 8.280 nan 0.000 0.558 89 E N 0.503 120.610 120.200 -0.155 0.000 2.481 89 E HA 0.153 4.502 4.350 -0.001 0.000 0.195 89 E C 1.539 177.998 176.600 -0.234 0.000 1.047 89 E CA 0.478 56.801 56.400 -0.128 0.000 0.867 89 E CB 0.026 29.654 29.700 -0.119 0.000 0.858 89 E HN 0.762 nan 8.360 nan 0.000 0.513 90 G N 0.692 109.393 108.800 -0.166 0.000 2.179 90 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 90 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 90 G C -0.324 174.412 174.900 -0.273 0.000 0.990 90 G CA -0.496 44.476 45.100 -0.214 0.000 0.646 90 G HN 0.184 nan 8.290 nan 0.000 0.517 91 Y N 2.534 122.706 120.300 -0.213 0.000 2.436 91 Y HA 0.429 4.979 4.550 -0.001 0.000 0.336 91 Y C -1.368 174.320 175.900 -0.354 0.000 1.049 91 Y CA -1.849 56.053 58.100 -0.330 0.000 1.294 91 Y CB 0.731 38.991 38.460 -0.332 0.000 1.179 91 Y HN 0.033 nan 8.280 nan 0.000 0.520 92 P HA 0.046 nan 4.420 nan 0.000 0.271 92 P C 0.667 177.714 177.300 -0.421 0.000 1.218 92 P CA -0.129 62.711 63.100 -0.434 0.000 0.780 92 P CB 1.223 32.462 31.700 -0.767 0.000 0.901 93 L N 1.285 122.398 121.223 -0.183 0.000 2.197 93 L HA -0.155 4.185 4.340 -0.001 0.000 0.215 93 L C 2.260 179.114 176.870 -0.026 0.000 1.095 93 L CA 1.438 56.228 54.840 -0.084 0.000 0.764 93 L CB -0.772 41.285 42.059 -0.003 0.000 0.897 93 L HN 0.619 nan 8.230 nan 0.000 0.436 94 W N -0.471 120.821 121.300 -0.014 0.000 2.937 94 W HA -0.001 4.658 4.660 -0.001 0.000 0.245 94 W C 1.577 178.151 176.519 0.091 0.000 1.306 94 W CA 0.036 57.401 57.345 0.034 0.000 1.470 94 W CB -0.525 28.956 29.460 0.034 0.000 1.132 94 W HN 0.144 nan 8.180 nan 0.000 0.675 95 K N 0.612 120.854 120.400 -0.265 0.000 2.262 95 K HA 0.010 4.330 4.320 -0.001 0.000 0.200 95 K C 2.132 178.559 176.600 -0.289 0.000 1.058 95 K CA 0.458 56.558 56.287 -0.312 0.000 0.974 95 K CB -0.061 32.052 32.500 -0.645 0.000 0.910 95 K HN -0.122 nan 8.250 nan 0.000 0.484 96 V N 2.050 121.802 119.914 -0.270 0.000 2.380 96 V HA -0.243 3.876 4.120 -0.001 0.000 0.251 96 V C 2.187 178.247 176.094 -0.057 0.000 1.063 96 V CA 2.495 64.706 62.300 -0.149 0.000 1.055 96 V CB -0.646 31.097 31.823 -0.134 0.000 0.657 96 V HN 0.543 nan 8.190 nan 0.000 0.455 97 T N -3.704 110.816 114.554 -0.058 0.000 3.086 97 T HA 0.026 4.376 4.350 -0.001 0.000 0.250 97 T C 1.561 176.191 174.700 -0.115 0.000 1.074 97 T CA 0.164 62.209 62.100 -0.093 0.000 0.988 97 T CB -0.312 68.507 68.868 -0.083 0.000 0.988 97 T HN 0.306 nan 8.240 nan 0.000 0.530 98 F N 3.922 123.746 119.950 -0.210 0.000 2.085 98 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 98 F C -1.037 174.471 175.800 -0.487 0.000 1.096 98 F CA 1.220 59.044 58.000 -0.292 0.000 1.227 98 F CB -1.401 37.316 39.000 -0.471 0.000 0.983 98 F HN 0.156 nan 8.300 nan 0.000 0.482 99 P HA -0.228 nan 4.420 nan 0.000 0.214 99 P C 2.119 178.581 177.300 -1.397 0.000 1.169 99 P CA 2.694 65.084 63.100 -1.185 0.000 0.908 99 P CB -0.174 30.999 31.700 -0.878 0.000 0.791 100 V N -0.508 118.899 119.914 -0.846 0.000 2.317 100 V HA -0.301 3.819 4.120 -0.001 0.000 0.251 100 V C 2.511 178.370 176.094 -0.391 0.000 1.065 100 V CA 2.150 64.175 62.300 -0.458 0.000 1.049 100 V CB -1.088 30.588 31.823 -0.244 0.000 0.651 100 V HN 0.002 nan 8.190 nan 0.000 0.450 101 R N 0.260 120.451 120.500 -0.515 0.000 2.105 101 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 101 R C 2.230 178.310 176.300 -0.367 0.000 1.135 101 R CA 1.805 57.533 56.100 -0.620 0.000 0.967 101 R CB -0.776 29.022 30.300 -0.838 0.000 0.861 101 R HN 0.624 nan 8.270 nan 0.000 0.442 102 V N -1.956 117.691 119.914 -0.445 0.000 2.591 102 V HA -0.053 4.067 4.120 -0.001 0.000 0.249 102 V C 1.775 177.887 176.094 0.030 0.000 1.053 102 V CA 1.202 63.361 62.300 -0.236 0.000 1.068 102 V CB -0.623 30.958 31.823 -0.404 0.000 0.689 102 V HN 0.035 nan 8.190 nan 0.000 0.462 103 F N 1.907 121.806 119.950 -0.085 0.000 2.161 103 F HA -0.037 4.490 4.527 -0.001 0.000 0.300 103 F C 2.492 178.294 175.800 0.003 0.000 1.089 103 F CA 1.748 59.722 58.000 -0.043 0.000 1.282 103 F CB -1.626 37.330 39.000 -0.073 0.000 1.010 103 F HN 0.496 nan 8.300 nan 0.000 0.485 104 H N 0.358 119.488 119.070 0.101 0.000 2.321 104 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 104 H C 1.764 177.152 175.328 0.099 0.000 1.087 104 H CA 1.798 57.889 56.048 0.071 0.000 1.319 104 H CB -0.489 29.285 29.762 0.020 0.000 1.379 104 H HN 0.220 nan 8.280 nan 0.000 0.501 105 L N 0.175 121.390 121.223 -0.012 0.000 2.650 105 L HA -0.014 4.326 4.340 -0.001 0.000 0.235 105 L C 1.082 177.952 176.870 0.000 0.000 1.149 105 L CA -0.053 54.754 54.840 -0.055 0.000 0.887 105 L CB -0.008 42.086 42.059 0.058 0.000 1.021 105 L HN 0.304 nan 8.230 nan 0.000 0.441 106 L N -0.915 120.331 121.223 0.039 0.000 2.575 106 L HA 0.309 4.649 4.340 -0.001 0.000 0.228 106 L C 1.520 178.416 176.870 0.043 0.000 1.075 106 L CA 1.082 55.972 54.840 0.084 0.000 0.867 106 L CB 0.396 42.554 42.059 0.164 0.000 1.097 106 L HN 0.253 nan 8.230 nan 0.000 0.485 107 G N -1.460 107.339 108.800 -0.002 0.000 2.229 107 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.189 107 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.189 107 G C 0.193 175.098 174.900 0.008 0.000 1.000 107 G CA -0.036 45.059 45.100 -0.008 0.000 0.663 107 G HN -0.004 nan 8.290 nan 0.000 0.493 108 V N 2.389 122.316 119.914 0.021 0.000 2.557 108 V HA 0.320 4.439 4.120 -0.001 0.000 0.301 108 V C 1.249 177.377 176.094 0.056 0.000 1.026 108 V CA 1.700 64.011 62.300 0.018 0.000 1.137 108 V CB 1.107 32.933 31.823 0.005 0.000 0.917 108 V HN 0.653 nan 8.190 nan 0.000 0.484 109 D N 1.659 122.087 120.400 0.046 0.000 2.433 109 D HA 0.144 4.784 4.640 -0.001 0.000 0.211 109 D C 0.256 176.593 176.300 0.063 0.000 1.114 109 D CA -0.055 53.984 54.000 0.065 0.000 0.837 109 D CB 0.506 41.339 40.800 0.053 0.000 0.984 109 D HN 0.525 nan 8.370 nan 0.000 0.505 110 T N 0.180 114.765 114.554 0.052 0.000 2.916 110 T HA 0.544 4.893 4.350 -0.001 0.000 0.305 110 T C -1.722 172.988 174.700 0.016 0.000 1.119 110 T CA -0.777 61.363 62.100 0.066 0.000 1.008 110 T CB 2.275 71.211 68.868 0.114 0.000 1.129 110 T HN 0.090 nan 8.240 nan 0.000 0.480 111 L N 2.778 123.995 121.223 -0.009 0.000 2.439 111 L HA 0.815 5.155 4.340 -0.001 0.000 0.270 111 L C -1.093 175.634 176.870 -0.238 0.000 0.972 111 L CA -0.757 54.030 54.840 -0.088 0.000 0.836 111 L CB 1.653 43.688 42.059 -0.040 0.000 1.255 111 L HN 0.560 nan 8.230 nan 0.000 0.404 112 V N 6.775 126.473 119.914 -0.360 0.000 2.398 112 V HA 0.831 4.950 4.120 -0.001 0.000 0.286 112 V C -0.887 175.003 176.094 -0.341 0.000 1.026 112 V CA -0.142 61.774 62.300 -0.641 0.000 0.868 112 V CB 1.789 33.108 31.823 -0.840 0.000 0.982 112 V HN 0.758 nan 8.190 nan 0.000 0.443 113 V N 3.715 123.445 119.914 -0.307 0.000 2.628 113 V HA 0.953 5.072 4.120 -0.001 0.000 0.306 113 V C -0.045 175.961 176.094 -0.147 0.000 1.045 113 V CA 0.095 62.287 62.300 -0.180 0.000 0.905 113 V CB 1.389 33.128 31.823 -0.140 0.000 0.997 113 V HN 1.098 nan 8.190 nan 0.000 0.436 114 T N 1.136 115.638 114.554 -0.087 0.000 2.907 114 T HA 0.724 5.074 4.350 -0.001 0.000 0.292 114 T C -0.806 173.865 174.700 -0.047 0.000 1.043 114 T CA -0.687 61.394 62.100 -0.031 0.000 1.003 114 T CB 1.930 70.819 68.868 0.035 0.000 1.084 114 T HN 1.228 nan 8.240 nan 0.000 0.483 115 N N -0.057 118.621 118.700 -0.036 0.000 2.484 115 N HA 0.513 5.253 4.740 -0.001 0.000 0.269 115 N C -1.497 174.041 175.510 0.047 0.000 1.237 115 N CA -1.177 51.871 53.050 -0.003 0.000 0.838 115 N CB 2.045 40.487 38.487 -0.075 0.000 1.593 115 N HN 0.931 nan 8.380 nan 0.000 0.485 116 A N 0.332 123.204 122.820 0.086 0.000 2.301 116 A HA 0.840 5.160 4.320 -0.001 0.000 0.312 116 A C -0.349 177.285 177.584 0.084 0.000 1.182 116 A CA -0.239 51.839 52.037 0.068 0.000 0.826 116 A CB 0.704 19.739 19.000 0.057 0.000 1.134 116 A HN 0.991 nan 8.150 nan 0.000 0.501 117 A N 1.328 124.185 122.820 0.062 0.000 2.532 117 A HA 0.877 5.197 4.320 -0.001 0.000 0.290 117 A C 0.151 177.715 177.584 -0.033 0.000 1.143 117 A CA -0.162 51.913 52.037 0.064 0.000 0.728 117 A CB 1.074 20.209 19.000 0.225 0.000 1.317 117 A HN 1.796 nan 8.150 nan 0.000 0.414 118 G N -0.659 108.093 108.800 -0.081 0.000 2.389 118 G HA2 0.523 4.482 3.960 -0.001 0.000 0.317 118 G HA3 0.523 4.482 3.960 -0.001 0.000 0.317 118 G C 0.216 175.103 174.900 -0.021 0.000 1.137 118 G CA 0.074 45.108 45.100 -0.110 0.000 0.870 118 G HN 1.274 nan 8.290 nan 0.000 0.496 119 G N 0.501 109.306 108.800 0.009 0.000 2.356 119 G HA2 0.422 4.382 3.960 -0.001 0.000 0.300 119 G HA3 0.422 4.382 3.960 -0.001 0.000 0.300 119 G C 0.697 175.545 174.900 -0.086 0.000 1.107 119 G CA -0.472 44.659 45.100 0.052 0.000 0.960 119 G HN 0.498 nan 8.290 nan 0.000 0.418 120 L N 2.261 123.376 121.223 -0.181 0.000 2.286 120 L HA 0.162 4.502 4.340 -0.001 0.000 0.203 120 L C 1.329 178.015 176.870 -0.307 0.000 1.068 120 L CA -0.173 54.542 54.840 -0.207 0.000 0.811 120 L CB -0.050 41.901 42.059 -0.180 0.000 0.989 120 L HN 0.423 nan 8.230 nan 0.000 0.467 121 N N 1.083 119.432 118.700 -0.585 0.000 2.452 121 N HA 0.027 4.767 4.740 -0.001 0.000 0.266 121 N C -1.916 173.305 175.510 -0.481 0.000 1.175 121 N CA -1.393 51.256 53.050 -0.669 0.000 0.945 121 N CB 1.652 39.413 38.487 -1.209 0.000 1.063 121 N HN -0.159 nan 8.380 nan 0.000 0.472 122 P HA -0.222 nan 4.420 nan 0.000 0.216 122 P C 0.937 178.227 177.300 -0.017 0.000 1.154 122 P CA 2.117 65.158 63.100 -0.099 0.000 0.865 122 P CB 0.104 31.761 31.700 -0.071 0.000 0.789 123 K N -2.067 118.340 120.400 0.012 0.000 2.362 123 K HA -0.065 4.255 4.320 -0.001 0.000 0.200 123 K C 0.407 177.190 176.600 0.304 0.000 1.046 123 K CA 0.620 56.990 56.287 0.139 0.000 0.952 123 K CB -0.567 32.026 32.500 0.155 0.000 0.753 123 K HN 0.016 nan 8.250 nan 0.000 0.466 124 F N 3.321 123.262 119.950 -0.015 0.000 2.450 124 F HA 0.152 4.679 4.527 -0.001 0.000 0.339 124 F C 0.685 176.477 175.800 -0.013 0.000 1.146 124 F CA -1.482 56.508 58.000 -0.018 0.000 1.267 124 F CB 0.571 39.558 39.000 -0.022 0.000 1.178 124 F HN 0.150 nan 8.300 nan 0.000 0.585 125 E N 0.566 120.858 120.200 0.153 0.000 2.308 125 E HA 0.406 4.756 4.350 -0.001 0.000 0.275 125 E C -1.138 175.495 176.600 0.055 0.000 0.890 125 E CA -1.067 55.385 56.400 0.086 0.000 0.754 125 E CB 2.289 32.022 29.700 0.056 0.000 1.207 125 E HN 0.391 nan 8.360 nan 0.000 0.426 126 V N 2.908 122.855 119.914 0.055 0.000 2.790 126 V HA 0.173 4.292 4.120 -0.001 0.000 0.304 126 V C 1.151 177.260 176.094 0.024 0.000 1.142 126 V CA 2.471 64.797 62.300 0.044 0.000 1.282 126 V CB -0.101 31.754 31.823 0.053 0.000 0.877 126 V HN 1.156 nan 8.190 nan 0.000 0.504 127 G N 4.131 112.939 108.800 0.014 0.000 2.308 127 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.221 127 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.221 127 G C 0.002 174.881 174.900 -0.035 0.000 1.032 127 G CA 0.196 45.298 45.100 0.003 0.000 0.623 127 G HN 0.900 nan 8.290 nan 0.000 0.506 128 D N 0.697 121.057 120.400 -0.066 0.000 2.419 128 D HA 0.460 5.100 4.640 -0.001 0.000 0.236 128 D C 0.754 176.933 176.300 -0.201 0.000 1.165 128 D CA 0.558 54.462 54.000 -0.161 0.000 0.882 128 D CB 0.608 41.268 40.800 -0.234 0.000 1.201 128 D HN 0.415 nan 8.370 nan 0.000 0.443 129 I N 1.614 122.000 120.570 -0.307 0.000 2.436 129 I HA 0.246 4.416 4.170 -0.001 0.000 0.289 129 I C -0.219 175.695 176.117 -0.338 0.000 1.010 129 I CA -0.546 60.580 61.300 -0.289 0.000 1.098 129 I CB 1.601 39.369 38.000 -0.387 0.000 1.266 129 I HN 0.098 nan 8.210 nan 0.000 0.434 130 M N 7.513 126.992 119.600 -0.203 0.000 2.114 130 M HA 0.386 4.866 4.480 -0.001 0.000 0.332 130 M C -1.328 174.980 176.300 0.012 0.000 1.014 130 M CA -0.751 54.435 55.300 -0.189 0.000 0.956 130 M CB 1.496 33.987 32.600 -0.181 0.000 1.551 130 M HN 0.508 nan 8.290 nan 0.000 0.427 131 L N 6.889 128.141 121.223 0.048 0.000 2.418 131 L HA 0.303 4.643 4.340 -0.001 0.000 0.274 131 L C -0.710 176.095 176.870 -0.109 0.000 1.135 131 L CA -0.055 54.837 54.840 0.087 0.000 0.870 131 L CB 0.417 42.564 42.059 0.146 0.000 1.154 131 L HN 0.771 nan 8.230 nan 0.000 0.462 132 I N 6.473 126.875 120.570 -0.281 0.000 2.436 132 I HA 0.059 4.229 4.170 -0.001 0.000 0.289 132 I C 1.272 177.090 176.117 -0.499 0.000 1.083 132 I CA 0.232 61.275 61.300 -0.428 0.000 1.372 132 I CB 0.754 38.347 38.000 -0.678 0.000 1.408 132 I HN 0.717 nan 8.210 nan 0.000 0.516 133 R N 3.351 123.663 120.500 -0.313 0.000 2.254 133 R HA 0.131 4.471 4.340 -0.001 0.000 0.193 133 R C -0.169 176.097 176.300 -0.056 0.000 0.929 133 R CA 0.485 56.502 56.100 -0.138 0.000 1.038 133 R CB 0.560 30.842 30.300 -0.031 0.000 1.009 133 R HN 0.703 nan 8.270 nan 0.000 0.512 134 D N -1.136 119.177 120.400 -0.145 0.000 2.692 134 D HA 0.165 4.805 4.640 -0.001 0.000 0.290 134 D C -1.643 174.721 176.300 0.107 0.000 1.281 134 D CA -0.398 53.637 54.000 0.058 0.000 0.804 134 D CB 1.307 42.142 40.800 0.057 0.000 1.331 134 D HN 0.300 nan 8.370 nan 0.000 0.432 135 H N -1.146 118.050 119.070 0.210 0.000 3.008 135 H HA 0.674 5.230 4.556 -0.001 0.000 0.354 135 H C -1.044 174.333 175.328 0.081 0.000 1.252 135 H CA -0.981 55.171 56.048 0.174 0.000 1.117 135 H CB 1.388 31.317 29.762 0.278 0.000 1.857 135 H HN 0.228 nan 8.280 nan 0.000 0.547 136 I N 2.467 123.182 120.570 0.242 0.000 2.411 136 I HA 0.082 4.252 4.170 -0.001 0.000 0.284 136 I C -0.370 175.662 176.117 -0.142 0.000 1.012 136 I CA -0.689 60.639 61.300 0.046 0.000 1.119 136 I CB 1.473 39.489 38.000 0.026 0.000 1.261 136 I HN 0.488 nan 8.210 nan 0.000 0.448 137 N N 6.372 124.879 118.700 -0.322 0.000 2.602 137 N HA 0.159 4.898 4.740 -0.001 0.000 0.238 137 N C 0.581 175.739 175.510 -0.587 0.000 1.084 137 N CA -0.195 52.605 53.050 -0.416 0.000 0.952 137 N CB 0.791 39.065 38.487 -0.355 0.000 1.244 137 N HN 0.504 nan 8.380 nan 0.000 0.512 138 L N 5.123 126.150 121.223 -0.327 0.000 2.027 138 L HA 0.091 4.431 4.340 -0.001 0.000 0.206 138 L C -0.652 176.186 176.870 -0.054 0.000 1.074 138 L CA 1.564 56.312 54.840 -0.154 0.000 0.745 138 L CB -1.149 40.893 42.059 -0.028 0.000 0.898 138 L HN 0.449 nan 8.230 nan 0.000 0.433 139 P HA -0.079 nan 4.420 nan 0.000 0.218 139 P C 1.574 178.877 177.300 0.005 0.000 1.149 139 P CA 1.449 64.547 63.100 -0.002 0.000 0.817 139 P CB -0.139 31.557 31.700 -0.006 0.000 0.785 140 G N -1.085 107.680 108.800 -0.060 0.000 2.408 140 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 140 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 140 G C 1.128 176.090 174.900 0.104 0.000 1.150 140 G CA 0.185 45.273 45.100 -0.020 0.000 0.776 140 G HN 0.104 nan 8.290 nan 0.000 0.542 141 F N 2.037 122.009 119.950 0.035 0.000 2.287 141 F HA -0.045 4.481 4.527 -0.001 0.000 0.301 141 F C 2.520 178.339 175.800 0.032 0.000 1.069 141 F CA 0.965 58.987 58.000 0.036 0.000 1.372 141 F CB -0.206 38.813 39.000 0.032 0.000 1.056 141 F HN 0.103 nan 8.300 nan 0.000 0.523 142 S N -1.799 114.030 115.700 0.214 0.000 2.539 142 S HA 0.454 4.923 4.470 -0.001 0.000 0.221 142 S C 1.723 176.378 174.600 0.093 0.000 0.987 142 S CA 0.437 58.715 58.200 0.130 0.000 0.929 142 S CB 0.808 64.072 63.200 0.107 0.000 0.832 142 S HN 0.497 nan 8.310 nan 0.000 0.492 143 G N 1.268 110.123 108.800 0.092 0.000 2.480 143 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.193 143 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.193 143 G C -0.024 174.910 174.900 0.057 0.000 1.004 143 G CA -0.657 44.484 45.100 0.070 0.000 0.696 143 G HN 0.316 nan 8.290 nan 0.000 0.478 144 Q N 1.602 121.433 119.800 0.052 0.000 2.815 144 Q HA 0.227 4.567 4.340 -0.001 0.000 0.235 144 Q C -0.437 175.575 176.000 0.020 0.000 1.354 144 Q CA 0.131 55.956 55.803 0.037 0.000 0.953 144 Q CB 0.054 28.810 28.738 0.031 0.000 1.613 144 Q HN 0.513 nan 8.270 nan 0.000 0.572 145 N N 2.273 120.987 118.700 0.024 0.000 2.399 145 N HA 0.213 4.952 4.740 -0.001 0.000 0.284 145 N C -2.005 173.509 175.510 0.006 0.000 1.025 145 N CA -1.869 51.184 53.050 0.004 0.000 0.885 145 N CB 2.047 40.541 38.487 0.011 0.000 1.339 145 N HN -0.012 nan 8.380 nan 0.000 0.487 146 P HA -0.134 nan 4.420 nan 0.000 0.220 146 P C 1.125 178.409 177.300 -0.026 0.000 1.144 146 P CA 0.622 63.725 63.100 0.006 0.000 0.800 146 P CB 0.556 32.239 31.700 -0.029 0.000 0.772 147 L N -1.051 120.122 121.223 -0.084 0.000 2.591 147 L HA 0.154 4.493 4.340 -0.001 0.000 0.228 147 L C 1.544 178.355 176.870 -0.097 0.000 1.133 147 L CA -0.121 54.625 54.840 -0.156 0.000 0.880 147 L CB -1.658 40.264 42.059 -0.229 0.000 1.033 147 L HN -0.045 nan 8.230 nan 0.000 0.450 148 R N 0.455 120.934 120.500 -0.035 0.000 2.585 148 R HA 0.382 4.722 4.340 -0.001 0.000 0.275 148 R C 0.354 176.637 176.300 -0.028 0.000 1.018 148 R CA 1.017 57.107 56.100 -0.017 0.000 1.072 148 R CB 0.126 30.439 30.300 0.021 0.000 0.953 148 R HN 0.316 nan 8.270 nan 0.000 0.419 149 G N 3.793 112.569 108.800 -0.039 0.000 2.384 149 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.668 149 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.668 149 G C -2.914 171.953 174.900 -0.055 0.000 1.280 149 G CA -1.129 43.942 45.100 -0.049 0.000 0.992 149 G HN 0.525 nan 8.290 nan 0.000 0.512 150 P HA 0.317 nan 4.420 nan 0.000 0.271 150 P C -0.165 177.118 177.300 -0.029 0.000 1.220 150 P CA -0.261 62.817 63.100 -0.037 0.000 0.768 150 P CB 0.702 32.388 31.700 -0.024 0.000 0.848 151 N N 2.150 120.826 118.700 -0.039 0.000 2.530 151 N HA 0.050 4.789 4.740 -0.001 0.000 0.273 151 N C -0.633 174.909 175.510 0.054 0.000 1.173 151 N CA 0.023 53.071 53.050 -0.003 0.000 0.967 151 N CB 0.368 38.835 38.487 -0.034 0.000 1.109 151 N HN 0.216 nan 8.380 nan 0.000 0.453 152 D N 2.364 122.850 120.400 0.143 0.000 2.373 152 D HA 0.086 4.726 4.640 -0.001 0.000 0.227 152 D C 0.284 176.638 176.300 0.089 0.000 1.091 152 D CA -0.214 53.856 54.000 0.117 0.000 0.840 152 D CB 0.819 41.741 40.800 0.203 0.000 1.060 152 D HN 0.550 nan 8.370 nan 0.000 0.502 153 E N 2.719 122.914 120.200 -0.009 0.000 2.333 153 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 153 E C 1.456 178.000 176.600 -0.092 0.000 1.007 153 E CA 0.562 56.936 56.400 -0.043 0.000 0.845 153 E CB 0.241 29.910 29.700 -0.052 0.000 0.766 153 E HN 0.521 nan 8.360 nan 0.000 0.507 154 R N -0.860 119.535 120.500 -0.174 0.000 2.237 154 R HA -0.053 4.287 4.340 -0.001 0.000 0.219 154 R C 1.550 177.738 176.300 -0.186 0.000 1.080 154 R CA 0.731 56.670 56.100 -0.269 0.000 0.995 154 R CB 0.026 29.961 30.300 -0.607 0.000 0.875 154 R HN 0.097 nan 8.270 nan 0.000 0.462 155 F N -1.316 118.628 119.950 -0.010 0.000 2.453 155 F HA 0.351 4.878 4.527 -0.001 0.000 0.284 155 F C 1.331 176.860 175.800 -0.451 0.000 1.065 155 F CA 0.609 58.529 58.000 -0.134 0.000 1.411 155 F CB 0.393 39.394 39.000 0.001 0.000 1.131 155 F HN 0.023 nan 8.300 nan 0.000 0.582 156 G N -1.079 107.526 108.800 -0.326 0.000 2.348 156 G HA2 0.248 4.208 3.960 -0.001 0.000 0.296 156 G HA3 0.248 4.208 3.960 -0.001 0.000 0.296 156 G C -1.778 172.976 174.900 -0.244 0.000 1.258 156 G CA -0.790 43.942 45.100 -0.613 0.000 0.868 156 G HN -0.198 nan 8.290 nan 0.000 0.488 157 D N -0.564 119.740 120.400 -0.160 0.000 2.411 157 D HA 0.424 5.064 4.640 -0.001 0.000 0.251 157 D C 1.341 177.680 176.300 0.066 0.000 1.201 157 D CA -0.649 53.353 54.000 0.003 0.000 0.996 157 D CB 1.213 42.027 40.800 0.024 0.000 1.101 157 D HN 0.244 nan 8.370 nan 0.000 0.504 158 R N 0.048 120.511 120.500 -0.062 0.000 2.062 158 R HA 0.037 4.377 4.340 -0.001 0.000 0.226 158 R C 0.202 176.139 176.300 -0.606 0.000 1.125 158 R CA 0.835 56.706 56.100 -0.381 0.000 0.966 158 R CB -0.165 29.794 30.300 -0.567 0.000 0.861 158 R HN 0.353 nan 8.270 nan 0.000 0.433 159 F N 2.900 122.891 119.950 0.068 0.000 2.438 159 F HA 0.362 4.889 4.527 -0.001 0.000 0.315 159 F C -1.763 174.072 175.800 0.058 0.000 1.258 159 F CA -2.175 55.859 58.000 0.057 0.000 1.180 159 F CB 0.587 39.612 39.000 0.041 0.000 1.412 159 F HN -0.070 nan 8.300 nan 0.000 0.544 160 P HA 0.269 nan 4.420 nan 0.000 0.271 160 P C -0.402 176.961 177.300 0.105 0.000 1.216 160 P CA -0.163 63.010 63.100 0.122 0.000 0.776 160 P CB 1.343 33.125 31.700 0.136 0.000 0.881 161 A N 3.439 126.301 122.820 0.070 0.000 2.354 161 A HA 0.423 4.743 4.320 -0.001 0.000 0.269 161 A C 0.914 178.508 177.584 0.017 0.000 1.109 161 A CA -0.358 51.709 52.037 0.049 0.000 0.800 161 A CB 0.194 19.214 19.000 0.033 0.000 1.045 161 A HN 0.505 nan 8.150 nan 0.000 0.489 162 M N 1.962 121.567 119.600 0.009 0.000 2.292 162 M HA 0.023 4.503 4.480 -0.001 0.000 0.286 162 M C 1.841 178.090 176.300 -0.085 0.000 1.002 162 M CA 0.857 56.131 55.300 -0.044 0.000 1.029 162 M CB -0.673 31.924 32.600 -0.005 0.000 1.537 162 M HN 0.930 nan 8.290 nan 0.000 0.543 163 S N 1.212 116.892 115.700 -0.033 0.000 2.537 163 S HA -0.102 4.368 4.470 -0.001 0.000 0.240 163 S C 0.669 175.249 174.600 -0.033 0.000 0.981 163 S CA 1.367 59.552 58.200 -0.025 0.000 0.948 163 S CB -0.562 62.641 63.200 0.004 0.000 0.759 163 S HN 0.516 nan 8.310 nan 0.000 0.531 164 D N -0.511 119.856 120.400 -0.056 0.000 2.740 164 D HA 0.495 5.135 4.640 -0.001 0.000 0.301 164 D C 1.056 177.292 176.300 -0.107 0.000 1.408 164 D CA 0.124 54.094 54.000 -0.051 0.000 0.808 164 D CB -0.018 40.766 40.800 -0.027 0.000 1.128 164 D HN 0.259 nan 8.370 nan 0.000 0.465 165 A N -0.003 122.684 122.820 -0.220 0.000 1.877 165 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 165 A C 0.324 177.629 177.584 -0.464 0.000 1.186 165 A CA 0.763 52.555 52.037 -0.407 0.000 0.620 165 A CB -0.796 17.806 19.000 -0.663 0.000 0.822 165 A HN 0.308 nan 8.150 nan 0.000 0.443 166 Y N 1.509 121.784 120.300 -0.041 0.000 2.504 166 Y HA 0.234 4.784 4.550 -0.001 0.000 0.351 166 Y C 0.315 176.208 175.900 -0.011 0.000 0.988 166 Y CA -1.424 56.665 58.100 -0.018 0.000 1.239 166 Y CB -0.075 38.362 38.460 -0.038 0.000 1.128 166 Y HN 0.259 nan 8.280 nan 0.000 0.525 167 D N 3.675 124.130 120.400 0.093 0.000 2.662 167 D HA -0.117 4.523 4.640 -0.001 0.000 0.233 167 D C 1.274 177.585 176.300 0.019 0.000 1.129 167 D CA 0.275 54.296 54.000 0.035 0.000 0.851 167 D CB 0.746 41.553 40.800 0.012 0.000 1.152 167 D HN 0.782 nan 8.370 nan 0.000 0.507 168 R N 1.964 122.470 120.500 0.011 0.000 2.092 168 R HA -0.099 4.241 4.340 -0.001 0.000 0.231 168 R C 1.730 178.019 176.300 -0.017 0.000 1.119 168 R CA 1.296 57.400 56.100 0.007 0.000 0.970 168 R CB -0.554 29.753 30.300 0.011 0.000 0.864 168 R HN 0.249 nan 8.270 nan 0.000 0.440 169 T N 1.346 115.881 114.554 -0.032 0.000 2.674 169 T HA -0.058 4.291 4.350 -0.001 0.000 0.265 169 T C 1.832 176.475 174.700 -0.095 0.000 1.039 169 T CA 1.598 63.668 62.100 -0.049 0.000 1.150 169 T CB -0.117 68.723 68.868 -0.047 0.000 0.864 169 T HN 0.104 nan 8.240 nan 0.000 0.427 170 M N 0.873 120.374 119.600 -0.165 0.000 2.279 170 M HA 0.032 4.511 4.480 -0.001 0.000 0.264 170 M C 2.225 178.372 176.300 -0.254 0.000 1.062 170 M CA 1.294 56.385 55.300 -0.349 0.000 1.099 170 M CB -1.005 31.201 32.600 -0.657 0.000 1.394 170 M HN 0.188 nan 8.290 nan 0.000 0.426 171 R N 0.323 120.757 120.500 -0.110 0.000 2.115 171 R HA -0.140 4.200 4.340 -0.001 0.000 0.226 171 R C 2.338 178.651 176.300 0.021 0.000 1.100 171 R CA 1.344 57.432 56.100 -0.019 0.000 0.980 171 R CB -0.151 30.156 30.300 0.012 0.000 0.875 171 R HN 0.623 nan 8.270 nan 0.000 0.445 172 Q N -0.346 119.455 119.800 0.003 0.000 2.187 172 Q HA -0.070 4.270 4.340 -0.001 0.000 0.199 172 Q C 1.838 177.859 176.000 0.036 0.000 0.957 172 Q CA 0.848 56.668 55.803 0.027 0.000 0.857 172 Q CB -0.067 28.680 28.738 0.015 0.000 0.929 172 Q HN 0.066 nan 8.270 nan 0.000 0.453 173 R N 0.957 121.453 120.500 -0.006 0.000 2.081 173 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 173 R C 2.360 178.697 176.300 0.062 0.000 1.131 173 R CA 1.671 57.768 56.100 -0.005 0.000 0.960 173 R CB -0.500 29.751 30.300 -0.081 0.000 0.856 173 R HN 0.453 nan 8.270 nan 0.000 0.436 174 A N 0.429 123.303 122.820 0.089 0.000 1.930 174 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 174 A C 1.975 179.800 177.584 0.402 0.000 1.175 174 A CA 0.885 53.091 52.037 0.281 0.000 0.627 174 A CB -0.450 18.795 19.000 0.409 0.000 0.815 174 A HN 0.180 nan 8.150 nan 0.000 0.443 175 L N 0.041 121.416 121.223 0.253 0.000 2.046 175 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 175 L C 2.697 179.703 176.870 0.227 0.000 1.077 175 L CA 2.240 57.211 54.840 0.217 0.000 0.747 175 L CB -1.244 40.893 42.059 0.129 0.000 0.896 175 L HN 0.386 nan 8.230 nan 0.000 0.432 176 S N -0.844 114.960 115.700 0.172 0.000 2.345 176 S HA -0.153 4.317 4.470 -0.001 0.000 0.220 176 S C 1.870 176.572 174.600 0.171 0.000 1.031 176 S CA 1.730 60.012 58.200 0.136 0.000 0.996 176 S CB -0.328 62.923 63.200 0.086 0.000 0.882 176 S HN 0.463 nan 8.310 nan 0.000 0.445 177 T N 1.403 116.089 114.554 0.219 0.000 2.737 177 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 177 T C 1.320 176.220 174.700 0.332 0.000 1.040 177 T CA 1.153 63.408 62.100 0.258 0.000 1.142 177 T CB -0.368 68.676 68.868 0.293 0.000 0.861 177 T HN 0.570 nan 8.240 nan 0.000 0.456 178 W N 2.203 123.632 121.300 0.214 0.000 2.358 178 W HA -0.118 4.541 4.660 -0.000 0.000 0.303 178 W C 1.919 178.425 176.519 -0.021 0.000 1.208 178 W CA 1.113 58.456 57.345 -0.003 0.000 1.274 178 W CB -0.120 29.255 29.460 -0.141 0.000 1.138 178 W HN 0.292 nan 8.180 nan 0.000 0.515 179 K N 0.095 120.560 120.400 0.109 0.000 2.001 179 K HA -0.284 4.036 4.320 -0.001 0.000 0.208 179 K C 2.143 178.706 176.600 -0.061 0.000 1.048 179 K CA 1.793 58.082 56.287 0.003 0.000 0.932 179 K CB -0.854 31.685 32.500 0.065 0.000 0.715 179 K HN 0.177 nan 8.250 nan 0.000 0.437 180 Q N 1.109 120.905 119.800 -0.007 0.000 2.133 180 Q HA -0.229 4.111 4.340 -0.001 0.000 0.208 180 Q C 2.005 177.961 176.000 -0.073 0.000 0.991 180 Q CA 1.856 57.648 55.803 -0.018 0.000 0.867 180 Q CB -0.119 28.634 28.738 0.025 0.000 0.911 180 Q HN 0.340 nan 8.270 nan 0.000 0.417 181 M N -1.000 118.522 119.600 -0.130 0.000 2.358 181 M HA -0.040 4.440 4.480 -0.001 0.000 0.264 181 M C 1.214 177.362 176.300 -0.253 0.000 1.064 181 M CA 1.201 56.377 55.300 -0.207 0.000 1.093 181 M CB 0.081 32.479 32.600 -0.337 0.000 1.401 181 M HN 0.552 nan 8.290 nan 0.000 0.440 182 G N 0.933 109.571 108.800 -0.270 0.000 2.149 182 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.235 182 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.235 182 G C -0.359 174.355 174.900 -0.310 0.000 1.018 182 G CA -0.363 44.601 45.100 -0.226 0.000 0.728 182 G HN 0.413 nan 8.290 nan 0.000 0.508 183 E N 0.269 120.133 120.200 -0.559 0.000 2.414 183 E HA 0.175 4.525 4.350 -0.001 0.000 0.263 183 E C 1.677 178.103 176.600 -0.290 0.000 1.000 183 E CA 0.343 56.352 56.400 -0.652 0.000 0.914 183 E CB 0.527 29.259 29.700 -1.613 0.000 0.948 183 E HN 0.629 nan 8.360 nan 0.000 0.444 184 Q N 3.428 123.134 119.800 -0.156 0.000 1.891 184 Q HA -0.190 4.150 4.340 -0.001 0.000 0.214 184 Q C 0.561 176.583 176.000 0.038 0.000 0.995 184 Q CA 1.526 57.301 55.803 -0.045 0.000 0.866 184 Q CB -0.682 28.041 28.738 -0.026 0.000 0.931 184 Q HN 0.482 nan 8.270 nan 0.000 0.422 185 R N 1.319 121.880 120.500 0.101 0.000 2.490 185 R HA 0.275 4.614 4.340 -0.001 0.000 0.280 185 R C 0.050 176.544 176.300 0.324 0.000 1.077 185 R CA -0.536 55.650 56.100 0.144 0.000 1.065 185 R CB 0.617 30.973 30.300 0.094 0.000 1.003 185 R HN 0.082 nan 8.270 nan 0.000 0.470 186 E N 1.393 121.725 120.200 0.219 0.000 2.391 186 E HA 0.029 4.379 4.350 -0.001 0.000 0.255 186 E C -0.534 175.968 176.600 -0.163 0.000 1.187 186 E CA -0.688 55.857 56.400 0.242 0.000 0.941 186 E CB 0.768 30.539 29.700 0.119 0.000 1.010 186 E HN 0.359 nan 8.360 nan 0.000 0.458 187 L N 3.591 124.493 121.223 -0.535 0.000 2.361 187 L HA 0.034 4.374 4.340 -0.001 0.000 0.278 187 L C 0.116 176.759 176.870 -0.378 0.000 1.113 187 L CA 0.273 54.604 54.840 -0.848 0.000 0.849 187 L CB 0.508 42.070 42.059 -0.827 0.000 1.155 187 L HN 0.278 nan 8.230 nan 0.000 0.452 188 Q N 4.183 123.743 119.800 -0.400 0.000 2.368 188 Q HA 0.308 4.647 4.340 -0.001 0.000 0.237 188 Q C -0.608 175.278 176.000 -0.191 0.000 0.987 188 Q CA -0.074 55.539 55.803 -0.316 0.000 0.896 188 Q CB 1.285 29.636 28.738 -0.645 0.000 1.241 188 Q HN 0.652 nan 8.270 nan 0.000 0.485 189 E N -0.785 119.376 120.200 -0.064 0.000 2.304 189 E HA 0.615 4.965 4.350 -0.001 0.000 0.277 189 E C -1.296 175.363 176.600 0.097 0.000 0.898 189 E CA -0.397 56.004 56.400 0.003 0.000 0.764 189 E CB 1.595 31.300 29.700 0.009 0.000 1.216 189 E HN 0.751 nan 8.360 nan 0.000 0.419 190 G N 1.343 110.201 108.800 0.096 0.000 2.488 190 G HA2 0.291 4.251 3.960 -0.001 0.000 0.301 190 G HA3 0.291 4.251 3.960 -0.001 0.000 0.301 190 G C -1.133 173.813 174.900 0.077 0.000 1.339 190 G CA -0.633 44.549 45.100 0.136 0.000 0.803 190 G HN 0.326 nan 8.290 nan 0.000 0.482 191 T N 0.635 115.236 114.554 0.078 0.000 2.832 191 T HA 0.419 4.768 4.350 -0.001 0.000 0.296 191 T C -0.876 173.900 174.700 0.127 0.000 0.968 191 T CA 0.280 62.426 62.100 0.076 0.000 1.107 191 T CB 0.928 69.832 68.868 0.059 0.000 0.916 191 T HN 0.429 nan 8.240 nan 0.000 0.517 192 Y N 3.293 123.596 120.300 0.006 0.000 2.323 192 Y HA 0.564 5.114 4.550 -0.001 0.000 0.331 192 Y C -0.522 175.398 175.900 0.033 0.000 1.092 192 Y CA -0.911 57.197 58.100 0.014 0.000 1.150 192 Y CB 1.058 39.513 38.460 -0.009 0.000 1.200 192 Y HN 0.423 nan 8.280 nan 0.000 0.472 193 V N 8.986 128.617 119.914 -0.470 0.000 2.378 193 V HA 0.361 4.481 4.120 -0.001 0.000 0.288 193 V C -0.549 175.217 176.094 -0.547 0.000 1.016 193 V CA -0.822 61.269 62.300 -0.348 0.000 0.840 193 V CB 1.125 32.826 31.823 -0.203 0.000 0.994 193 V HN 0.970 nan 8.190 nan 0.000 0.431 194 M N 6.886 126.308 119.600 -0.297 0.000 2.235 194 M HA 0.584 5.064 4.480 -0.001 0.000 0.351 194 M C -1.556 174.673 176.300 -0.117 0.000 1.178 194 M CA 0.036 55.231 55.300 -0.174 0.000 1.143 194 M CB 1.359 33.942 32.600 -0.029 0.000 1.530 194 M HN 0.520 nan 8.290 nan 0.000 0.461 195 V N 4.531 124.410 119.914 -0.060 0.000 2.668 195 V HA 0.591 4.711 4.120 -0.001 0.000 0.304 195 V C 0.018 176.145 176.094 0.054 0.000 1.071 195 V CA -0.588 61.703 62.300 -0.015 0.000 0.894 195 V CB 1.640 33.441 31.823 -0.037 0.000 1.008 195 V HN 1.107 nan 8.190 nan 0.000 0.425 196 A N 3.824 126.689 122.820 0.074 0.000 2.645 196 A HA 0.872 5.192 4.320 -0.001 0.000 0.245 196 A C 0.914 178.570 177.584 0.120 0.000 1.758 196 A CA 0.272 52.390 52.037 0.135 0.000 0.850 196 A CB -0.630 18.442 19.000 0.120 0.000 1.656 196 A HN 2.432 nan 8.150 nan 0.000 0.641 197 G N -1.679 107.206 108.800 0.142 0.000 2.978 197 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.686 197 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.686 197 G C -1.255 173.611 174.900 -0.057 0.000 1.288 197 G CA 0.022 45.161 45.100 0.066 0.000 1.026 197 G HN 0.618 nan 8.290 nan 0.000 0.587 198 P HA -0.016 nan 4.420 nan 0.000 0.220 198 P C 1.359 178.481 177.300 -0.298 0.000 1.152 198 P CA 1.223 64.075 63.100 -0.413 0.000 0.812 198 P CB -0.061 31.424 31.700 -0.358 0.000 0.792 199 S N -0.283 115.311 115.700 -0.177 0.000 2.589 199 S HA 0.222 4.692 4.470 -0.001 0.000 0.265 199 S C 0.082 174.716 174.600 0.056 0.000 1.342 199 S CA -0.466 57.630 58.200 -0.174 0.000 1.005 199 S CB -0.214 62.928 63.200 -0.096 0.000 0.909 199 S HN -0.143 nan 8.310 nan 0.000 0.555 200 F N 1.175 121.095 119.950 -0.049 0.000 2.403 200 F HA 0.390 4.917 4.527 -0.001 0.000 0.326 200 F C 1.132 176.915 175.800 -0.028 0.000 1.081 200 F CA -1.764 56.214 58.000 -0.037 0.000 1.041 200 F CB 0.394 39.386 39.000 -0.013 0.000 1.234 200 F HN 0.628 nan 8.300 nan 0.000 0.503 201 E N -0.124 120.172 120.200 0.160 0.000 2.409 201 E HA 0.197 4.546 4.350 -0.001 0.000 0.257 201 E C -0.013 176.620 176.600 0.055 0.000 1.150 201 E CA -0.212 56.224 56.400 0.062 0.000 0.942 201 E CB -0.031 29.666 29.700 -0.005 0.000 0.979 201 E HN 0.560 nan 8.360 nan 0.000 0.447 202 T N -3.169 111.402 114.554 0.029 0.000 2.952 202 T HA 0.284 4.633 4.350 -0.001 0.000 0.286 202 T C 1.271 175.955 174.700 -0.026 0.000 1.024 202 T CA -0.782 61.333 62.100 0.025 0.000 1.029 202 T CB 1.217 70.111 68.868 0.044 0.000 1.094 202 T HN 0.160 nan 8.240 nan 0.000 0.515 203 V N 1.521 121.392 119.914 -0.071 0.000 2.392 203 V HA -0.134 3.986 4.120 -0.001 0.000 0.249 203 V C 3.089 179.079 176.094 -0.174 0.000 1.059 203 V CA 2.385 64.562 62.300 -0.205 0.000 1.051 203 V CB -1.612 29.908 31.823 -0.505 0.000 0.658 203 V HN 1.074 nan 8.190 nan 0.000 0.455 204 A N -0.183 122.590 122.820 -0.079 0.000 1.883 204 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 204 A C 2.183 179.754 177.584 -0.023 0.000 1.186 204 A CA 2.055 54.082 52.037 -0.017 0.000 0.624 204 A CB -0.464 18.572 19.000 0.060 0.000 0.822 204 A HN 0.638 nan 8.150 nan 0.000 0.444 205 E N -1.105 119.085 120.200 -0.017 0.000 2.107 205 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 205 E C 1.993 178.570 176.600 -0.039 0.000 0.982 205 E CA 1.050 57.441 56.400 -0.016 0.000 0.809 205 E CB -0.340 29.358 29.700 -0.003 0.000 0.756 205 E HN 0.645 nan 8.360 nan 0.000 0.459 206 C N 0.692 119.957 119.300 -0.059 0.000 2.422 206 C HA -0.062 4.398 4.460 -0.001 0.000 0.279 206 C C 2.486 177.427 174.990 -0.080 0.000 1.305 206 C CA 0.572 59.543 59.018 -0.078 0.000 1.757 206 C CB -0.818 26.866 27.740 -0.094 0.000 1.962 206 C HN 0.357 nan 8.230 nan 0.000 0.499 207 R N 0.530 120.982 120.500 -0.079 0.000 2.115 207 R HA -0.077 4.262 4.340 -0.001 0.000 0.226 207 R C 2.161 178.434 176.300 -0.045 0.000 1.100 207 R CA 1.597 57.655 56.100 -0.070 0.000 0.980 207 R CB -0.363 29.893 30.300 -0.073 0.000 0.875 207 R HN 0.623 nan 8.270 nan 0.000 0.445 208 V N -1.105 118.790 119.914 -0.032 0.000 2.453 208 V HA -0.097 4.022 4.120 -0.001 0.000 0.247 208 V C 1.812 177.895 176.094 -0.019 0.000 1.048 208 V CA 1.273 63.563 62.300 -0.016 0.000 1.049 208 V CB -0.350 31.471 31.823 -0.002 0.000 0.672 208 V HN 0.036 nan 8.190 nan 0.000 0.457 209 L N 0.986 122.189 121.223 -0.033 0.000 2.046 209 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 209 L C 2.840 179.679 176.870 -0.051 0.000 1.077 209 L CA 2.451 57.265 54.840 -0.043 0.000 0.747 209 L CB -1.447 40.571 42.059 -0.068 0.000 0.896 209 L HN 0.643 nan 8.230 nan 0.000 0.432 210 Q N 0.133 119.895 119.800 -0.062 0.000 2.030 210 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 210 Q C 2.120 178.092 176.000 -0.047 0.000 0.986 210 Q CA 1.940 57.701 55.803 -0.070 0.000 0.843 210 Q CB -0.061 28.631 28.738 -0.076 0.000 0.904 210 Q HN 0.433 nan 8.270 nan 0.000 0.420 211 K N 0.044 120.424 120.400 -0.033 0.000 2.044 211 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 211 K C 2.080 178.676 176.600 -0.006 0.000 1.049 211 K CA 1.368 57.645 56.287 -0.018 0.000 0.927 211 K CB -0.147 32.346 32.500 -0.011 0.000 0.713 211 K HN 0.164 nan 8.250 nan 0.000 0.443 212 L N -0.254 120.970 121.223 0.002 0.000 2.353 212 L HA -0.053 4.286 4.340 -0.001 0.000 0.220 212 L C 1.329 178.211 176.870 0.020 0.000 1.133 212 L CA 1.860 56.714 54.840 0.024 0.000 0.798 212 L CB -0.994 41.089 42.059 0.039 0.000 0.922 212 L HN 0.579 nan 8.230 nan 0.000 0.445 213 G N -1.726 107.070 108.800 -0.006 0.000 2.140 213 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.211 213 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.211 213 G C 0.370 175.257 174.900 -0.022 0.000 1.013 213 G CA 0.014 45.106 45.100 -0.013 0.000 0.705 213 G HN 0.667 nan 8.290 nan 0.000 0.508 214 A N -0.265 122.530 122.820 -0.042 0.000 2.331 214 A HA 0.673 4.992 4.320 -0.001 0.000 0.283 214 A C 0.936 178.461 177.584 -0.099 0.000 1.142 214 A CA 0.284 52.288 52.037 -0.056 0.000 0.812 214 A CB 0.564 19.516 19.000 -0.081 0.000 1.074 214 A HN 0.156 nan 8.150 nan 0.000 0.497 215 D N 0.595 120.947 120.400 -0.080 0.000 2.355 215 D HA 0.319 4.959 4.640 -0.001 0.000 0.206 215 D C 0.453 176.687 176.300 -0.111 0.000 1.010 215 D CA 1.386 55.277 54.000 -0.182 0.000 0.875 215 D CB 0.633 41.390 40.800 -0.071 0.000 0.966 215 D HN 0.679 nan 8.370 nan 0.000 0.512 216 A N 0.564 123.390 122.820 0.010 0.000 2.520 216 A HA 0.529 4.848 4.320 -0.001 0.000 0.298 216 A C -1.358 176.139 177.584 -0.145 0.000 1.051 216 A CA -0.582 51.485 52.037 0.049 0.000 0.690 216 A CB 2.256 21.413 19.000 0.262 0.000 1.281 216 A HN -0.069 nan 8.150 nan 0.000 0.402 217 V N 1.467 121.267 119.914 -0.190 0.000 2.555 217 V HA 0.952 5.071 4.120 -0.001 0.000 0.302 217 V C 0.198 176.110 176.094 -0.304 0.000 1.038 217 V CA 0.732 62.829 62.300 -0.339 0.000 0.887 217 V CB 1.606 33.298 31.823 -0.219 0.000 0.991 217 V HN 1.871 nan 8.190 nan 0.000 0.434 218 G N 4.506 113.039 108.800 -0.446 0.000 2.649 218 G HA2 0.508 4.468 3.960 -0.001 0.000 0.290 218 G HA3 0.508 4.468 3.960 -0.001 0.000 0.290 218 G C -0.761 174.164 174.900 0.042 0.000 1.426 218 G CA -0.698 44.374 45.100 -0.046 0.000 0.794 218 G HN 0.695 nan 8.290 nan 0.000 0.483 219 M N 1.242 120.980 119.600 0.231 0.000 2.673 219 M HA 0.322 4.802 4.480 -0.001 0.000 0.334 219 M C 0.552 177.071 176.300 0.366 0.000 1.211 219 M CA -0.257 55.217 55.300 0.290 0.000 0.962 219 M CB 0.556 33.368 32.600 0.353 0.000 1.343 219 M HN 0.601 nan 8.290 nan 0.000 0.511 220 S N -2.907 112.986 115.700 0.321 0.000 3.003 220 S HA 0.647 5.117 4.470 -0.001 0.000 0.313 220 S C 0.517 175.188 174.600 0.117 0.000 1.230 220 S CA 0.180 58.472 58.200 0.154 0.000 0.977 220 S CB 1.639 64.847 63.200 0.014 0.000 1.340 220 S HN 0.204 nan 8.310 nan 0.000 0.608 221 T N 0.363 114.894 114.554 -0.038 0.000 13.275 221 T HA -0.284 4.065 4.350 -0.001 0.000 0.419 221 T C 1.417 176.087 174.700 -0.050 0.000 1.444 221 T CA 1.887 63.928 62.100 -0.098 0.000 2.363 221 T CB -2.282 66.412 68.868 -0.290 0.000 2.804 221 T HN 1.135 nan 8.240 nan 0.000 0.610 222 V N 3.238 123.143 119.914 -0.015 0.000 2.277 222 V HA -0.227 3.893 4.120 -0.001 0.000 0.253 222 V C -0.186 175.839 176.094 -0.114 0.000 1.067 222 V CA 3.038 65.262 62.300 -0.127 0.000 1.047 222 V CB -1.730 29.919 31.823 -0.290 0.000 0.649 222 V HN 0.466 nan 8.190 nan 0.000 0.447 223 P HA -0.126 nan 4.420 nan 0.000 0.215 223 P C 1.641 178.895 177.300 -0.077 0.000 1.157 223 P CA 1.403 64.457 63.100 -0.077 0.000 0.863 223 P CB -0.016 31.645 31.700 -0.065 0.000 0.787 224 E N -0.718 119.432 120.200 -0.084 0.000 2.085 224 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 224 E C 1.977 178.531 176.600 -0.076 0.000 0.994 224 E CA 1.142 57.486 56.400 -0.093 0.000 0.801 224 E CB -0.875 28.763 29.700 -0.102 0.000 0.743 224 E HN -0.013 nan 8.360 nan 0.000 0.453 225 V N 1.116 121.000 119.914 -0.049 0.000 2.295 225 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 225 V C 2.195 178.258 176.094 -0.051 0.000 1.049 225 V CA 1.615 63.888 62.300 -0.044 0.000 1.024 225 V CB -0.428 31.409 31.823 0.023 0.000 0.648 225 V HN 0.295 nan 8.190 nan 0.000 0.447 226 I N 0.752 121.309 120.570 -0.022 0.000 2.127 226 I HA -0.244 3.926 4.170 -0.001 0.000 0.241 226 I C 2.482 178.572 176.117 -0.044 0.000 1.075 226 I CA 2.177 63.467 61.300 -0.017 0.000 1.334 226 I CB -0.529 37.459 38.000 -0.020 0.000 1.040 226 I HN 0.394 nan 8.210 nan 0.000 0.405 227 V N -0.954 118.911 119.914 -0.083 0.000 2.626 227 V HA -0.093 4.027 4.120 -0.001 0.000 0.252 227 V C 2.511 178.545 176.094 -0.100 0.000 1.067 227 V CA 1.422 63.652 62.300 -0.115 0.000 1.081 227 V CB -1.172 30.542 31.823 -0.181 0.000 0.686 227 V HN 0.333 nan 8.190 nan 0.000 0.468 228 A N 0.779 123.544 122.820 -0.091 0.000 1.898 228 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 228 A C 2.360 179.905 177.584 -0.065 0.000 1.181 228 A CA 1.566 53.556 52.037 -0.080 0.000 0.620 228 A CB -0.498 18.464 19.000 -0.062 0.000 0.819 228 A HN 0.462 nan 8.150 nan 0.000 0.442 229 R N -0.739 119.728 120.500 -0.055 0.000 2.092 229 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 229 R C 2.088 178.377 176.300 -0.018 0.000 1.119 229 R CA 1.428 57.500 56.100 -0.046 0.000 0.970 229 R CB -1.217 29.048 30.300 -0.058 0.000 0.864 229 R HN 0.846 nan 8.270 nan 0.000 0.440 230 H N -0.148 118.857 119.070 -0.108 0.000 2.387 230 H HA -0.102 4.453 4.556 -0.001 0.000 0.299 230 H C 1.251 176.504 175.328 -0.126 0.000 1.099 230 H CA 1.687 57.672 56.048 -0.105 0.000 1.315 230 H CB 0.270 29.956 29.762 -0.125 0.000 1.380 230 H HN 0.123 nan 8.280 nan 0.000 0.513 231 C N 0.185 119.375 119.300 -0.184 0.000 2.500 231 C HA 0.154 4.614 4.460 -0.001 0.000 0.273 231 C C 1.915 176.795 174.990 -0.184 0.000 1.428 231 C CA 0.833 59.640 59.018 -0.353 0.000 1.766 231 C CB -0.703 26.747 27.740 -0.485 0.000 1.817 231 C HN 0.898 nan 8.230 nan 0.000 0.543 232 G N 0.298 109.037 108.800 -0.102 0.000 2.157 232 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 232 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 232 G C 0.074 174.975 174.900 0.002 0.000 0.979 232 G CA -0.130 44.947 45.100 -0.038 0.000 0.650 232 G HN 0.516 nan 8.290 nan 0.000 0.529 233 L N 0.374 121.601 121.223 0.006 0.000 2.461 233 L HA 0.330 4.669 4.340 -0.001 0.000 0.272 233 L C 1.405 178.286 176.870 0.019 0.000 1.197 233 L CA -0.586 54.276 54.840 0.035 0.000 0.836 233 L CB 0.496 42.580 42.059 0.042 0.000 1.105 233 L HN 0.352 nan 8.230 nan 0.000 0.477 234 R N 1.837 122.363 120.500 0.043 0.000 2.442 234 R HA 0.448 4.788 4.340 -0.001 0.000 0.291 234 R C -1.350 174.999 176.300 0.081 0.000 1.069 234 R CA -0.334 55.801 56.100 0.058 0.000 1.022 234 R CB 0.809 31.157 30.300 0.080 0.000 0.976 234 R HN 0.448 nan 8.270 nan 0.000 0.443 235 V N 6.276 126.233 119.914 0.071 0.000 2.656 235 V HA 0.634 4.754 4.120 -0.001 0.000 0.307 235 V C -0.830 175.387 176.094 0.205 0.000 1.051 235 V CA -0.635 61.699 62.300 0.057 0.000 0.893 235 V CB 1.421 33.194 31.823 -0.084 0.000 0.999 235 V HN 0.817 nan 8.190 nan 0.000 0.426 236 F N 1.520 121.462 119.950 -0.015 0.000 2.703 236 F HA 0.977 5.504 4.527 -0.000 0.000 0.308 236 F C -0.284 175.412 175.800 -0.174 0.000 1.126 236 F CA -0.203 57.774 58.000 -0.039 0.000 0.959 236 F CB 1.614 40.555 39.000 -0.098 0.000 1.297 236 F HN 0.861 nan 8.300 nan 0.000 0.441 237 G N 0.918 109.475 108.800 -0.406 0.000 2.550 237 G HA2 0.649 4.609 3.960 -0.001 0.000 0.293 237 G HA3 0.649 4.609 3.960 -0.001 0.000 0.293 237 G C -2.496 171.829 174.900 -0.959 0.000 1.402 237 G CA -0.976 43.728 45.100 -0.659 0.000 0.784 237 G HN 0.693 nan 8.290 nan 0.000 0.482 238 F N -0.557 119.340 119.950 -0.089 0.000 2.620 238 F HA 0.812 5.338 4.527 -0.001 0.000 0.320 238 F C 0.356 176.089 175.800 -0.112 0.000 1.069 238 F CA -1.014 56.943 58.000 -0.072 0.000 0.953 238 F CB 2.648 41.650 39.000 0.004 0.000 1.322 238 F HN 0.472 nan 8.300 nan 0.000 0.479 239 S N 1.484 117.237 115.700 0.089 0.000 2.561 239 S HA 0.609 5.079 4.470 -0.001 0.000 0.303 239 S C -1.620 173.004 174.600 0.041 0.000 1.110 239 S CA -0.486 57.733 58.200 0.033 0.000 1.034 239 S CB 0.955 64.180 63.200 0.042 0.000 1.010 239 S HN 0.584 nan 8.310 nan 0.000 0.482 240 L N 6.777 128.023 121.223 0.039 0.000 2.268 240 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 240 L C -0.691 176.190 176.870 0.017 0.000 1.064 240 L CA -0.399 54.449 54.840 0.013 0.000 0.824 240 L CB 0.341 42.415 42.059 0.025 0.000 1.202 240 L HN 0.550 nan 8.230 nan 0.000 0.433 241 I N 5.166 125.736 120.570 -0.001 0.000 2.576 241 I HA 0.009 4.179 4.170 -0.001 0.000 0.288 241 I C 1.548 177.677 176.117 0.021 0.000 1.126 241 I CA 0.436 61.752 61.300 0.027 0.000 1.362 241 I CB -0.252 37.774 38.000 0.043 0.000 1.419 241 I HN 0.763 nan 8.210 nan 0.000 0.533 242 T N 2.160 116.716 114.554 0.004 0.000 3.107 242 T HA 0.124 4.473 4.350 -0.001 0.000 0.249 242 T C 0.490 175.236 174.700 0.078 0.000 1.096 242 T CA -0.300 61.818 62.100 0.030 0.000 1.012 242 T CB -0.203 68.665 68.868 0.001 0.000 0.977 242 T HN 0.733 nan 8.240 nan 0.000 0.527 243 N N -0.623 118.094 118.700 0.029 0.000 3.217 243 N HA 0.099 4.839 4.740 -0.001 0.000 0.236 243 N C -1.899 173.623 175.510 0.020 0.000 1.136 243 N CA -0.766 52.320 53.050 0.060 0.000 0.997 243 N CB 1.233 39.800 38.487 0.134 0.000 1.658 243 N HN -0.180 nan 8.380 nan 0.000 0.527 244 K N 1.008 121.428 120.400 0.034 0.000 2.202 244 K HA 0.344 4.663 4.320 -0.001 0.000 0.264 244 K C -0.691 175.900 176.600 -0.014 0.000 1.010 244 K CA -0.419 55.879 56.287 0.019 0.000 0.940 244 K CB 1.350 33.866 32.500 0.027 0.000 0.983 244 K HN 0.450 nan 8.250 nan 0.000 0.475 245 V N 5.195 125.084 119.914 -0.041 0.000 2.383 245 V HA 0.164 4.283 4.120 -0.001 0.000 0.275 245 V C 0.424 176.482 176.094 -0.060 0.000 1.036 245 V CA -0.749 61.512 62.300 -0.064 0.000 0.889 245 V CB 1.259 33.026 31.823 -0.093 0.000 0.985 245 V HN 0.524 nan 8.190 nan 0.000 0.459 246 I N 6.849 127.388 120.570 -0.051 0.000 2.471 246 I HA 0.129 4.298 4.170 -0.001 0.000 0.294 246 I C 0.916 176.974 176.117 -0.098 0.000 1.123 246 I CA 0.790 62.056 61.300 -0.057 0.000 1.336 246 I CB 0.517 38.496 38.000 -0.035 0.000 1.430 246 I HN 0.677 nan 8.210 nan 0.000 0.533 247 M N 3.704 123.238 119.600 -0.109 0.000 2.453 247 M HA 0.116 4.596 4.480 -0.001 0.000 0.239 247 M C -0.123 176.060 176.300 -0.196 0.000 1.151 247 M CA 0.181 55.393 55.300 -0.147 0.000 0.989 247 M CB -0.009 32.520 32.600 -0.118 0.000 1.548 247 M HN 0.467 nan 8.290 nan 0.000 0.479 248 D N -1.153 119.136 120.400 -0.186 0.000 2.738 248 D HA 0.192 4.831 4.640 -0.001 0.000 0.237 248 D C -1.065 175.124 176.300 -0.186 0.000 1.123 248 D CA -0.549 53.338 54.000 -0.187 0.000 0.856 248 D CB 1.314 42.073 40.800 -0.068 0.000 1.552 248 D HN -0.042 nan 8.370 nan 0.000 0.480 249 Y N 2.144 122.445 120.300 0.001 0.000 2.691 249 Y HA 0.156 4.706 4.550 -0.001 0.000 0.359 249 Y C 0.337 176.239 175.900 0.005 0.000 1.292 249 Y CA 0.524 58.626 58.100 0.004 0.000 1.822 249 Y CB -0.431 38.030 38.460 0.003 0.000 1.481 249 Y HN 0.220 nan 8.280 nan 0.000 0.461 250 E N -0.212 120.044 120.200 0.093 0.000 2.410 250 E HA 0.458 4.808 4.350 -0.001 0.000 0.269 250 E C -0.666 175.969 176.600 0.059 0.000 0.937 250 E CA -1.223 55.215 56.400 0.063 0.000 0.793 250 E CB 1.347 31.063 29.700 0.027 0.000 1.314 250 E HN 0.376 nan 8.360 nan 0.000 0.447 251 S N 0.725 116.453 115.700 0.046 0.000 2.560 251 S HA 0.165 4.634 4.470 -0.001 0.000 0.284 251 S C 0.257 174.879 174.600 0.036 0.000 1.327 251 S CA -0.695 57.529 58.200 0.040 0.000 1.055 251 S CB 0.209 63.427 63.200 0.031 0.000 0.868 251 S HN 0.288 nan 8.310 nan 0.000 0.506 252 L N 2.127 123.373 121.223 0.039 0.000 2.483 252 L HA 0.419 4.759 4.340 -0.001 0.000 0.277 252 L C 0.978 177.868 176.870 0.033 0.000 1.248 252 L CA 1.180 56.044 54.840 0.040 0.000 0.825 252 L CB -0.181 41.907 42.059 0.047 0.000 1.096 252 L HN 0.810 nan 8.230 nan 0.000 0.512 253 E N -0.042 120.179 120.200 0.036 0.000 2.417 253 E HA 0.148 4.498 4.350 -0.001 0.000 0.280 253 E C -1.096 175.525 176.600 0.036 0.000 1.112 253 E CA -0.794 55.623 56.400 0.028 0.000 0.863 253 E CB 1.319 31.033 29.700 0.024 0.000 1.346 253 E HN 0.397 nan 8.360 nan 0.000 0.443 254 K N 0.164 120.577 120.400 0.020 0.000 3.278 254 K HA -0.274 4.046 4.320 -0.001 0.000 0.270 254 K C 0.698 177.280 176.600 -0.031 0.000 0.955 254 K CA 0.648 56.945 56.287 0.017 0.000 0.723 254 K CB -1.512 31.043 32.500 0.092 0.000 1.382 254 K HN 0.513 nan 8.250 nan 0.000 0.461 255 A N 0.656 123.427 122.820 -0.081 0.000 1.840 255 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 255 A C 1.116 178.469 177.584 -0.385 0.000 1.198 255 A CA 1.084 53.079 52.037 -0.071 0.000 0.608 255 A CB -0.054 18.936 19.000 -0.016 0.000 0.839 255 A HN 0.516 nan 8.150 nan 0.000 0.443 256 N N -1.271 117.195 118.700 -0.390 0.000 2.483 256 N HA 0.186 4.925 4.740 -0.001 0.000 0.269 256 N C 0.151 175.220 175.510 -0.734 0.000 1.209 256 N CA 0.033 52.832 53.050 -0.418 0.000 0.969 256 N CB 0.431 38.825 38.487 -0.154 0.000 1.173 256 N HN 0.449 nan 8.380 nan 0.000 0.475 257 H N 0.003 119.115 119.070 0.070 0.000 3.329 257 H HA 0.165 4.720 4.556 -0.001 0.000 0.234 257 H C 0.448 175.808 175.328 0.053 0.000 0.957 257 H CA -0.078 56.003 56.048 0.056 0.000 1.066 257 H CB 0.716 30.514 29.762 0.060 0.000 1.435 257 H HN 0.524 nan 8.280 nan 0.000 0.513 258 E N 1.682 121.969 120.200 0.145 0.000 2.122 258 E HA -0.004 4.346 4.350 -0.001 0.000 0.190 258 E C 0.223 176.860 176.600 0.061 0.000 0.977 258 E CA 0.560 57.022 56.400 0.103 0.000 0.820 258 E CB 0.238 29.998 29.700 0.101 0.000 0.770 258 E HN 0.535 nan 8.360 nan 0.000 0.462 259 E N 1.354 121.575 120.200 0.036 0.000 2.069 259 E HA 0.131 4.480 4.350 -0.001 0.000 0.254 259 E C 0.164 176.769 176.600 0.008 0.000 1.088 259 E CA -0.107 56.305 56.400 0.019 0.000 1.017 259 E CB 0.548 30.254 29.700 0.009 0.000 1.226 259 E HN -0.040 nan 8.360 nan 0.000 0.458 260 V N -0.016 119.910 119.914 0.021 0.000 3.172 260 V HA 0.220 4.340 4.120 -0.001 0.000 0.343 260 V C 0.507 176.614 176.094 0.022 0.000 1.429 260 V CA -0.495 61.815 62.300 0.017 0.000 1.149 260 V CB -1.112 30.728 31.823 0.029 0.000 1.106 260 V HN 0.556 nan 8.190 nan 0.000 0.526 261 L N -0.280 120.955 121.223 0.021 0.000 7.187 261 L HA -0.342 3.998 4.340 -0.001 0.000 0.053 261 L C 2.284 179.168 176.870 0.023 0.000 1.569 261 L CA 1.148 56.000 54.840 0.019 0.000 1.592 261 L CB -1.903 40.165 42.059 0.015 0.000 2.792 261 L HN 0.425 nan 8.230 nan 0.000 1.114 262 A N -0.525 122.308 122.820 0.020 0.000 2.076 262 A HA 0.036 4.356 4.320 -0.001 0.000 0.220 262 A C 2.213 179.812 177.584 0.025 0.000 1.160 262 A CA 2.903 54.953 52.037 0.021 0.000 0.653 262 A CB -0.807 18.203 19.000 0.017 0.000 0.801 262 A HN 0.938 nan 8.150 nan 0.000 0.455 263 A N -0.521 122.315 122.820 0.026 0.000 1.917 263 A HA 0.059 4.378 4.320 -0.001 0.000 0.219 263 A C 2.300 179.907 177.584 0.038 0.000 1.182 263 A CA 2.183 54.239 52.037 0.031 0.000 0.633 263 A CB -1.183 17.837 19.000 0.033 0.000 0.819 263 A HN 0.672 nan 8.150 nan 0.000 0.448 264 G N -0.921 107.904 108.800 0.043 0.000 2.557 264 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.213 264 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.213 264 G C 1.506 176.431 174.900 0.042 0.000 1.221 264 G CA 0.749 45.879 45.100 0.050 0.000 0.832 264 G HN 0.488 nan 8.290 nan 0.000 0.556 265 K N -0.085 120.338 120.400 0.038 0.000 2.031 265 K HA -0.305 4.015 4.320 -0.001 0.000 0.228 265 K C 2.656 179.275 176.600 0.031 0.000 1.050 265 K CA 2.353 58.660 56.287 0.033 0.000 0.980 265 K CB -0.276 32.240 32.500 0.027 0.000 0.738 265 K HN 0.143 nan 8.250 nan 0.000 0.451 266 Q N -0.370 119.447 119.800 0.028 0.000 2.030 266 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 266 Q C 2.095 178.114 176.000 0.032 0.000 0.986 266 Q CA 2.083 57.903 55.803 0.027 0.000 0.843 266 Q CB -0.515 28.237 28.738 0.022 0.000 0.904 266 Q HN 0.456 nan 8.270 nan 0.000 0.420 267 A N 0.241 123.080 122.820 0.031 0.000 1.908 267 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 267 A C 2.228 179.831 177.584 0.032 0.000 1.181 267 A CA 2.031 54.085 52.037 0.029 0.000 0.627 267 A CB -1.014 17.999 19.000 0.022 0.000 0.818 267 A HN 0.394 nan 8.150 nan 0.000 0.445 268 A N -0.571 122.271 122.820 0.036 0.000 1.898 268 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 268 A C 2.235 179.845 177.584 0.044 0.000 1.181 268 A CA 1.779 53.840 52.037 0.040 0.000 0.620 268 A CB -0.613 18.413 19.000 0.044 0.000 0.819 268 A HN 0.684 nan 8.150 nan 0.000 0.442 269 Q N -0.085 119.740 119.800 0.042 0.000 2.077 269 Q HA -0.303 4.037 4.340 -0.001 0.000 0.206 269 Q C 2.004 178.038 176.000 0.056 0.000 0.989 269 Q CA 2.414 58.243 55.803 0.043 0.000 0.853 269 Q CB -0.262 28.496 28.738 0.034 0.000 0.907 269 Q HN 0.435 nan 8.270 nan 0.000 0.418 270 K N 0.815 121.253 120.400 0.062 0.000 2.097 270 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 270 K C 2.136 178.820 176.600 0.140 0.000 1.050 270 K CA 1.061 57.404 56.287 0.094 0.000 0.938 270 K CB -0.649 31.913 32.500 0.104 0.000 0.718 270 K HN 0.353 nan 8.250 nan 0.000 0.442 271 L N 0.604 121.883 121.223 0.094 0.000 2.056 271 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 271 L C 1.884 178.819 176.870 0.107 0.000 1.078 271 L CA 1.777 56.672 54.840 0.091 0.000 0.749 271 L CB -0.320 41.755 42.059 0.028 0.000 0.901 271 L HN 0.372 nan 8.230 nan 0.000 0.433 272 E N -0.330 119.917 120.200 0.078 0.000 2.085 272 E HA -0.309 4.041 4.350 -0.001 0.000 0.194 272 E C 2.056 178.698 176.600 0.071 0.000 0.994 272 E CA 1.712 58.149 56.400 0.061 0.000 0.801 272 E CB -0.103 29.625 29.700 0.047 0.000 0.743 272 E HN 0.703 nan 8.360 nan 0.000 0.453 273 Q N 0.309 120.167 119.800 0.097 0.000 2.083 273 Q HA -0.172 4.168 4.340 -0.001 0.000 0.198 273 Q C 2.148 178.236 176.000 0.146 0.000 0.969 273 Q CA 1.116 56.978 55.803 0.098 0.000 0.838 273 Q CB -0.586 28.205 28.738 0.087 0.000 0.900 273 Q HN 0.210 nan 8.270 nan 0.000 0.436 274 F N 2.402 122.365 119.950 0.021 0.000 2.120 274 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 274 F C 1.973 177.778 175.800 0.009 0.000 1.095 274 F CA 1.228 59.246 58.000 0.030 0.000 1.249 274 F CB -0.469 38.554 39.000 0.039 0.000 0.995 274 F HN -0.072 nan 8.300 nan 0.000 0.480 275 V N -0.550 119.290 119.914 -0.123 0.000 2.407 275 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 275 V C 2.475 178.540 176.094 -0.048 0.000 1.055 275 V CA 1.986 64.204 62.300 -0.136 0.000 1.049 275 V CB -1.008 30.803 31.823 -0.020 0.000 0.662 275 V HN 0.359 nan 8.190 nan 0.000 0.455 276 S N 0.112 115.808 115.700 -0.006 0.000 2.368 276 S HA -0.066 4.403 4.470 -0.001 0.000 0.224 276 S C 1.889 176.496 174.600 0.012 0.000 1.029 276 S CA 1.518 59.728 58.200 0.017 0.000 0.988 276 S CB -0.312 62.908 63.200 0.032 0.000 0.838 276 S HN 0.534 nan 8.310 nan 0.000 0.462 277 I N 1.576 122.151 120.570 0.007 0.000 2.264 277 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 277 I C 1.777 177.884 176.117 -0.017 0.000 1.111 277 I CA 1.088 62.397 61.300 0.014 0.000 1.382 277 I CB -0.478 37.557 38.000 0.059 0.000 1.060 277 I HN 0.220 nan 8.210 nan 0.000 0.418 278 L N -0.022 121.151 121.223 -0.082 0.000 2.456 278 L HA -0.143 4.196 4.340 -0.001 0.000 0.224 278 L C 2.456 179.341 176.870 0.025 0.000 1.148 278 L CA 0.324 55.125 54.840 -0.066 0.000 0.825 278 L CB -0.354 41.641 42.059 -0.107 0.000 0.937 278 L HN 0.314 nan 8.230 nan 0.000 0.450 279 M N -0.479 119.144 119.600 0.039 0.000 2.279 279 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 279 M C 2.441 178.765 176.300 0.041 0.000 1.062 279 M CA 1.461 56.796 55.300 0.059 0.000 1.099 279 M CB -1.115 31.518 32.600 0.056 0.000 1.394 279 M HN 0.276 nan 8.290 nan 0.000 0.426 280 A N -1.052 121.782 122.820 0.024 0.000 2.168 280 A HA -0.002 4.317 4.320 -0.001 0.000 0.215 280 A C 2.253 179.840 177.584 0.005 0.000 1.152 280 A CA 1.351 53.398 52.037 0.017 0.000 0.716 280 A CB -0.412 18.597 19.000 0.014 0.000 0.794 280 A HN 0.457 nan 8.150 nan 0.000 0.465 281 S N -0.684 115.011 115.700 -0.008 0.000 2.524 281 S HA 0.301 4.771 4.470 -0.001 0.000 0.215 281 S C 0.450 175.020 174.600 -0.051 0.000 0.986 281 S CA -0.314 57.863 58.200 -0.038 0.000 0.911 281 S CB -0.057 63.101 63.200 -0.071 0.000 0.805 281 S HN 0.480 nan 8.310 nan 0.000 0.501 282 I N 3.574 124.138 120.570 -0.010 0.000 2.379 282 I HA 0.199 4.369 4.170 -0.001 0.000 0.290 282 I C -2.576 173.551 176.117 0.016 0.000 1.063 282 I CA -2.385 58.923 61.300 0.012 0.000 1.351 282 I CB 0.712 38.768 38.000 0.093 0.000 1.410 282 I HN -0.163 nan 8.210 nan 0.000 0.505 283 P HA -0.060 nan 4.420 nan 0.000 0.258 283 P C -0.335 176.978 177.300 0.022 0.000 1.172 283 P CA 0.031 63.136 63.100 0.009 0.000 0.762 283 P CB 0.239 31.942 31.700 0.004 0.000 0.764 284 L N 7.662 128.898 121.223 0.022 0.000 2.453 284 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 284 L C -0.777 176.108 176.870 0.025 0.000 1.182 284 L CA -1.393 53.464 54.840 0.028 0.000 0.858 284 L CB 0.765 42.839 42.059 0.025 0.000 1.120 284 L HN 0.373 nan 8.230 nan 0.000 0.474 285 P HA -0.137 nan 4.420 nan 0.000 0.221 285 P C 0.287 177.600 177.300 0.021 0.000 1.145 285 P CA 0.820 63.936 63.100 0.026 0.000 0.795 285 P CB 0.278 31.996 31.700 0.029 0.000 0.775 286 D N 0.783 121.195 120.400 0.021 0.000 2.355 286 D HA -0.026 4.614 4.640 -0.001 0.000 0.253 286 D C 0.668 176.976 176.300 0.013 0.000 1.187 286 D CA 0.255 54.265 54.000 0.017 0.000 0.900 286 D CB -0.538 40.272 40.800 0.017 0.000 0.915 286 D HN -0.036 nan 8.370 nan 0.000 0.516 287 K N 0.199 120.607 120.400 0.013 0.000 3.156 287 K HA -0.205 4.115 4.320 -0.001 0.000 0.266 287 K C -0.426 176.179 176.600 0.008 0.000 0.966 287 K CA 0.367 56.660 56.287 0.010 0.000 0.719 287 K CB -1.774 30.732 32.500 0.009 0.000 1.333 287 K HN 0.340 nan 8.250 nan 0.000 0.468 288 A N 0.741 123.567 122.820 0.009 0.000 2.546 288 A HA 0.358 4.677 4.320 -0.001 0.000 0.243 288 A C 0.646 178.233 177.584 0.005 0.000 1.063 288 A CA 0.979 53.020 52.037 0.007 0.000 0.757 288 A CB 0.489 19.494 19.000 0.008 0.000 0.991 288 A HN 0.474 nan 8.150 nan 0.000 0.503 289 S N 0.000 115.702 115.700 0.004 0.000 2.498 289 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 289 S CA 0.000 58.202 58.200 0.003 0.000 1.107 289 S CB 0.000 63.202 63.200 0.002 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517