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 1rfg_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 0.000 176.428 176.600 -0.286 0.000 1.382 2 E CA 0.000 56.415 56.400 0.025 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 N N -0.023 118.367 118.700 -0.515 0.000 1.680 3 N HA -0.222 4.518 4.740 -0.000 0.000 0.364 3 N C 0.916 175.495 175.510 -1.552 0.000 1.181 3 N CA 1.770 54.303 53.050 -0.860 0.000 0.790 3 N CB -0.051 37.954 38.487 -0.804 0.000 0.988 3 N HN 0.776 nan 8.380 nan 0.000 0.520 4 G N 1.757 109.907 108.800 -1.085 0.000 2.990 4 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.225 4 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.225 4 G C -0.498 173.940 174.900 -0.770 0.000 1.304 4 G CA 0.619 45.032 45.100 -1.144 0.000 0.816 4 G HN 0.665 nan 8.290 nan 0.000 0.528 5 Y N 1.936 121.977 120.300 -0.431 0.000 2.330 5 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 5 Y C 0.921 176.747 175.900 -0.124 0.000 1.036 5 Y CA 0.045 57.969 58.100 -0.292 0.000 1.125 5 Y CB 1.834 40.020 38.460 -0.458 0.000 1.194 5 Y HN 0.273 nan 8.280 nan 0.000 0.469 6 T N 1.855 116.461 114.554 0.087 0.000 2.918 6 T HA 0.072 4.422 4.350 -0.000 0.000 0.283 6 T C 1.041 175.975 174.700 0.390 0.000 1.001 6 T CA -0.318 61.896 62.100 0.190 0.000 1.041 6 T CB 0.428 69.370 68.868 0.123 0.000 1.028 6 T HN 0.675 nan 8.240 nan 0.000 0.511 7 Y N 2.442 122.969 120.300 0.378 0.000 2.139 7 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 7 Y C 2.128 178.291 175.900 0.439 0.000 1.179 7 Y CA 2.448 60.853 58.100 0.510 0.000 1.161 7 Y CB -0.150 38.447 38.460 0.229 0.000 0.970 7 Y HN 0.868 nan 8.280 nan 0.000 0.511 8 E N -0.232 120.187 120.200 0.364 0.000 2.409 8 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 8 E C 1.528 178.194 176.600 0.109 0.000 1.024 8 E CA 0.816 57.340 56.400 0.207 0.000 0.861 8 E CB -0.107 29.724 29.700 0.219 0.000 0.788 8 E HN 0.546 nan 8.360 nan 0.000 0.521 9 D N 0.119 120.572 120.400 0.089 0.000 2.097 9 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 9 D C 1.551 177.865 176.300 0.023 0.000 0.989 9 D CA 1.129 55.139 54.000 0.016 0.000 0.827 9 D CB -0.177 40.591 40.800 -0.053 0.000 0.966 9 D HN 0.290 nan 8.370 nan 0.000 0.456 10 Y N 1.286 121.627 120.300 0.068 0.000 2.145 10 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 10 Y C 2.467 178.322 175.900 -0.075 0.000 1.145 10 Y CA 1.044 59.130 58.100 -0.024 0.000 1.148 10 Y CB -0.364 38.055 38.460 -0.068 0.000 0.981 10 Y HN -0.124 nan 8.280 nan 0.000 0.507 11 K N 0.621 121.024 120.400 0.006 0.000 1.987 11 K HA -0.268 4.052 4.320 -0.000 0.000 0.216 11 K C 1.884 178.536 176.600 0.086 0.000 1.051 11 K CA 1.938 58.226 56.287 0.001 0.000 0.942 11 K CB -0.374 32.141 32.500 0.025 0.000 0.722 11 K HN 0.324 nan 8.250 nan 0.000 0.444 12 N N -0.061 118.700 118.700 0.102 0.000 2.060 12 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 12 N C 1.740 177.350 175.510 0.166 0.000 1.028 12 N CA 2.072 55.200 53.050 0.129 0.000 0.861 12 N CB -0.447 38.103 38.487 0.105 0.000 1.029 12 N HN 0.333 nan 8.380 nan 0.000 0.428 13 T N 1.069 115.717 114.554 0.157 0.000 2.867 13 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 13 T C 1.990 176.820 174.700 0.217 0.000 1.057 13 T CA 1.112 63.326 62.100 0.189 0.000 1.136 13 T CB -0.162 68.867 68.868 0.269 0.000 0.874 13 T HN 0.344 nan 8.240 nan 0.000 0.466 14 A N 1.733 124.648 122.820 0.159 0.000 1.855 14 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 14 A C 2.185 179.861 177.584 0.154 0.000 1.191 14 A CA 1.582 53.705 52.037 0.144 0.000 0.613 14 A CB -0.612 18.442 19.000 0.090 0.000 0.829 14 A HN 0.524 nan 8.150 nan 0.000 0.442 15 E N -1.451 118.836 120.200 0.145 0.000 2.049 15 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 15 E C 1.753 178.458 176.600 0.176 0.000 1.007 15 E CA 1.566 58.045 56.400 0.133 0.000 0.809 15 E CB -0.327 29.448 29.700 0.125 0.000 0.749 15 E HN 0.794 nan 8.360 nan 0.000 0.450 16 W N 1.634 122.963 121.300 0.048 0.000 2.301 16 W HA -0.279 4.381 4.660 -0.000 0.000 0.325 16 W C 1.909 178.447 176.519 0.032 0.000 1.250 16 W CA 1.774 59.146 57.345 0.046 0.000 1.261 16 W CB -0.488 28.929 29.460 -0.071 0.000 1.157 16 W HN -0.009 nan 8.180 nan 0.000 0.473 17 L N -0.250 121.177 121.223 0.340 0.000 1.990 17 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 17 L C 2.521 179.315 176.870 -0.126 0.000 1.072 17 L CA 1.276 56.127 54.840 0.018 0.000 0.755 17 L CB -1.317 40.822 42.059 0.134 0.000 0.889 17 L HN 0.117 nan 8.230 nan 0.000 0.432 18 L N 0.082 121.299 121.223 -0.011 0.000 2.013 18 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 18 L C 2.404 179.228 176.870 -0.078 0.000 1.073 18 L CA 2.113 56.933 54.840 -0.032 0.000 0.753 18 L CB -1.148 40.920 42.059 0.015 0.000 0.890 18 L HN 0.394 nan 8.230 nan 0.000 0.432 19 S N -2.760 112.894 115.700 -0.076 0.000 2.767 19 S HA 0.072 4.542 4.470 -0.000 0.000 0.253 19 S C 0.736 175.117 174.600 -0.365 0.000 1.082 19 S CA -0.043 58.064 58.200 -0.155 0.000 1.148 19 S CB -0.518 62.621 63.200 -0.102 0.000 0.808 19 S HN 0.554 nan 8.310 nan 0.000 0.466 20 H N -0.787 118.060 119.070 -0.373 0.000 3.935 20 H HA 0.312 4.868 4.556 -0.000 0.000 0.264 20 H C 0.085 175.368 175.328 -0.075 0.000 1.148 20 H CA 0.374 56.195 56.048 -0.378 0.000 1.177 20 H CB 1.303 30.517 29.762 -0.914 0.000 1.511 20 H HN 0.466 nan 8.280 nan 0.000 0.745 21 T N 0.013 114.546 114.554 -0.034 0.000 2.893 21 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 21 T C 0.293 174.986 174.700 -0.012 0.000 1.027 21 T CA -0.759 61.344 62.100 0.005 0.000 0.988 21 T CB 1.176 69.860 68.868 -0.308 0.000 1.043 21 T HN 0.256 nan 8.240 nan 0.000 0.461 22 K N 2.189 122.612 120.400 0.039 0.000 2.459 22 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 22 K C 0.694 177.238 176.600 -0.094 0.000 1.030 22 K CA 0.543 56.784 56.287 -0.076 0.000 1.026 22 K CB -0.239 32.184 32.500 -0.129 0.000 0.809 22 K HN 0.620 nan 8.250 nan 0.000 0.504 23 H N 1.216 120.226 119.070 -0.099 0.000 2.732 23 H HA 0.265 4.821 4.556 -0.000 0.000 0.351 23 H C -0.525 174.779 175.328 -0.041 0.000 1.090 23 H CA -0.310 55.691 56.048 -0.079 0.000 1.431 23 H CB 0.866 30.560 29.762 -0.112 0.000 1.447 23 H HN -0.099 nan 8.280 nan 0.000 0.582 24 R N 3.406 123.974 120.500 0.114 0.000 2.422 24 R HA 0.242 4.582 4.340 -0.000 0.000 0.307 24 R C -2.475 173.885 176.300 0.101 0.000 1.004 24 R CA -1.655 54.505 56.100 0.100 0.000 0.882 24 R CB 1.138 31.477 30.300 0.065 0.000 1.164 24 R HN 0.496 nan 8.270 nan 0.000 0.489 25 P HA 0.093 nan 4.420 nan 0.000 0.276 25 P C -0.753 176.556 177.300 0.015 0.000 1.244 25 P CA -0.187 62.935 63.100 0.037 0.000 0.801 25 P CB 1.707 33.397 31.700 -0.016 0.000 1.006 26 Q N 0.518 120.315 119.800 -0.004 0.000 2.342 26 Q HA 0.173 4.513 4.340 -0.000 0.000 0.261 26 Q C -0.595 175.401 176.000 -0.006 0.000 0.841 26 Q CA 0.422 56.235 55.803 0.016 0.000 0.969 26 Q CB 0.967 29.732 28.738 0.046 0.000 1.136 26 Q HN 0.273 nan 8.270 nan 0.000 0.528 27 V N 1.788 121.675 119.914 -0.045 0.000 2.444 27 V HA 0.631 4.751 4.120 -0.000 0.000 0.294 27 V C -0.581 175.405 176.094 -0.180 0.000 1.022 27 V CA -0.678 61.584 62.300 -0.064 0.000 0.850 27 V CB 1.336 33.150 31.823 -0.015 0.000 0.992 27 V HN 0.275 nan 8.190 nan 0.000 0.426 28 A N 6.573 129.259 122.820 -0.222 0.000 2.290 28 A HA 0.868 5.188 4.320 -0.000 0.000 0.310 28 A C -0.530 176.909 177.584 -0.242 0.000 1.202 28 A CA -0.375 51.419 52.037 -0.405 0.000 0.837 28 A CB 0.318 19.046 19.000 -0.454 0.000 1.139 28 A HN 0.790 nan 8.150 nan 0.000 0.509 29 I N 3.600 124.026 120.570 -0.240 0.000 2.411 29 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 29 I C -0.729 175.332 176.117 -0.092 0.000 1.012 29 I CA -0.130 61.082 61.300 -0.147 0.000 1.119 29 I CB 1.526 39.453 38.000 -0.123 0.000 1.261 29 I HN 0.504 nan 8.210 nan 0.000 0.448 30 I N 5.658 126.192 120.570 -0.059 0.000 2.282 30 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 30 I C 0.030 176.125 176.117 -0.037 0.000 1.090 30 I CA -0.341 60.940 61.300 -0.032 0.000 1.231 30 I CB 0.513 38.488 38.000 -0.042 0.000 1.434 30 I HN 0.602 nan 8.210 nan 0.000 0.487 31 C N 5.532 124.821 119.300 -0.018 0.000 2.648 31 C HA 0.338 4.798 4.460 -0.000 0.000 0.415 31 C C 1.368 176.370 174.990 0.020 0.000 1.366 31 C CA -0.595 58.426 59.018 0.005 0.000 1.756 31 C CB -0.734 27.014 27.740 0.014 0.000 2.549 31 C HN 0.878 nan 8.230 nan 0.000 0.597 32 G N 2.061 110.886 108.800 0.041 0.000 2.528 32 G HA2 0.426 4.386 3.960 -0.000 0.000 0.289 32 G HA3 0.426 4.386 3.960 -0.000 0.000 0.289 32 G C 0.043 175.010 174.900 0.110 0.000 1.192 32 G CA -0.278 44.864 45.100 0.071 0.000 0.921 32 G HN 0.933 nan 8.290 nan 0.000 0.512 33 S N -0.733 115.066 115.700 0.166 0.000 2.784 33 S HA 0.310 4.780 4.470 -0.000 0.000 0.322 33 S C 1.756 176.432 174.600 0.128 0.000 1.234 33 S CA 1.310 59.619 58.200 0.182 0.000 1.064 33 S CB -0.500 62.846 63.200 0.242 0.000 0.787 33 S HN 2.420 nan 8.310 nan 0.000 0.506 34 G N 3.535 112.399 108.800 0.107 0.000 2.234 34 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 34 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 34 G C 0.452 175.392 174.900 0.066 0.000 0.987 34 G CA 0.486 45.631 45.100 0.076 0.000 0.625 34 G HN 1.031 nan 8.290 nan 0.000 0.532 35 L N 0.793 122.059 121.223 0.071 0.000 2.818 35 L HA 0.510 4.850 4.340 -0.000 0.000 0.243 35 L C 2.289 179.188 176.870 0.048 0.000 1.185 35 L CA 0.420 55.296 54.840 0.060 0.000 0.988 35 L CB 0.150 42.250 42.059 0.068 0.000 1.292 35 L HN 0.164 nan 8.230 nan 0.000 0.519 36 G N 0.513 109.344 108.800 0.051 0.000 2.484 36 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 36 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 36 G C 1.527 176.444 174.900 0.028 0.000 1.130 36 G CA 0.644 45.767 45.100 0.039 0.000 0.784 36 G HN 0.464 nan 8.290 nan 0.000 0.543 37 G N 0.970 109.790 108.800 0.033 0.000 2.479 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 37 G C 1.596 176.509 174.900 0.023 0.000 1.115 37 G CA 0.561 45.677 45.100 0.027 0.000 0.757 37 G HN 0.358 nan 8.290 nan 0.000 0.560 38 L N 2.240 123.477 121.223 0.023 0.000 2.197 38 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 38 L C 2.883 179.759 176.870 0.010 0.000 1.095 38 L CA 2.638 57.489 54.840 0.018 0.000 0.764 38 L CB -1.343 40.724 42.059 0.014 0.000 0.897 38 L HN 0.477 nan 8.230 nan 0.000 0.436 39 T N -3.227 111.330 114.554 0.004 0.000 2.684 39 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 39 T C 1.502 176.206 174.700 0.007 0.000 1.036 39 T CA 1.568 63.666 62.100 -0.004 0.000 1.148 39 T CB -0.766 68.097 68.868 -0.008 0.000 0.863 39 T HN 0.276 nan 8.240 nan 0.000 0.436 40 D N 1.452 121.860 120.400 0.013 0.000 2.280 40 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 40 D C 1.885 178.200 176.300 0.025 0.000 0.988 40 D CA 0.961 54.972 54.000 0.018 0.000 0.886 40 D CB -0.164 40.648 40.800 0.019 0.000 0.914 40 D HN 0.544 nan 8.370 nan 0.000 0.473 41 K N -0.330 120.086 120.400 0.027 0.000 2.487 41 K HA 0.082 4.402 4.320 -0.000 0.000 0.192 41 K C 0.391 177.021 176.600 0.050 0.000 1.027 41 K CA -0.029 56.280 56.287 0.036 0.000 1.054 41 K CB 0.352 32.873 32.500 0.034 0.000 0.824 41 K HN 0.210 nan 8.250 nan 0.000 0.510 42 L N 0.850 122.102 121.223 0.049 0.000 2.479 42 L HA 0.143 4.483 4.340 -0.000 0.000 0.248 42 L C 0.596 177.532 176.870 0.109 0.000 1.205 42 L CA -0.140 54.746 54.840 0.077 0.000 0.817 42 L CB 0.915 43.000 42.059 0.043 0.000 1.162 42 L HN 0.088 nan 8.230 nan 0.000 0.486 43 T N -2.030 112.635 114.554 0.185 0.000 2.993 43 T HA 0.323 4.673 4.350 -0.000 0.000 0.312 43 T C -0.490 174.424 174.700 0.357 0.000 1.115 43 T CA -0.716 61.510 62.100 0.210 0.000 1.027 43 T CB 1.819 70.791 68.868 0.172 0.000 1.116 43 T HN 0.591 nan 8.240 nan 0.000 0.464 44 Q N -0.716 119.252 119.800 0.281 0.000 2.493 44 Q HA -0.173 4.167 4.340 -0.000 0.000 0.260 44 Q C 0.498 176.675 176.000 0.294 0.000 0.905 44 Q CA 0.829 56.855 55.803 0.371 0.000 1.140 44 Q CB -2.099 27.036 28.738 0.660 0.000 1.435 44 Q HN 1.383 nan 8.270 nan 0.000 0.581 45 A N 1.243 124.141 122.820 0.129 0.000 2.566 45 A HA 0.184 4.504 4.320 -0.000 0.000 0.245 45 A C 0.343 177.897 177.584 -0.051 0.000 1.056 45 A CA 0.760 52.801 52.037 0.007 0.000 0.757 45 A CB 0.244 19.252 19.000 0.013 0.000 0.979 45 A HN 0.300 nan 8.150 nan 0.000 0.508 46 Q N 2.530 122.233 119.800 -0.161 0.000 2.309 46 Q HA 0.558 4.898 4.340 -0.000 0.000 0.270 46 Q C -1.205 174.680 176.000 -0.192 0.000 1.023 46 Q CA -0.406 55.264 55.803 -0.222 0.000 0.758 46 Q CB 1.096 29.628 28.738 -0.345 0.000 1.247 46 Q HN 0.768 nan 8.270 nan 0.000 0.455 47 I N 3.384 123.810 120.570 -0.240 0.000 2.440 47 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 47 I C -0.727 175.187 176.117 -0.338 0.000 0.995 47 I CA -0.434 60.769 61.300 -0.162 0.000 1.306 47 I CB 0.724 38.663 38.000 -0.102 0.000 1.407 47 I HN 0.528 nan 8.210 nan 0.000 0.501 48 F N 2.242 122.254 119.950 0.102 0.000 2.561 48 F HA 0.293 4.820 4.527 -0.000 0.000 0.313 48 F C -0.402 175.403 175.800 0.008 0.000 1.126 48 F CA -0.924 57.147 58.000 0.118 0.000 0.918 48 F CB 1.537 40.674 39.000 0.229 0.000 1.199 48 F HN 0.418 nan 8.300 nan 0.000 0.444 49 D N 2.379 122.881 120.400 0.170 0.000 2.304 49 D HA 0.135 4.775 4.640 -0.000 0.000 0.250 49 D C 0.492 176.828 176.300 0.060 0.000 1.107 49 D CA -0.324 53.683 54.000 0.012 0.000 0.885 49 D CB 0.812 41.624 40.800 0.021 0.000 1.192 49 D HN 0.355 nan 8.370 nan 0.000 0.436 50 Y N 1.194 121.480 120.300 -0.024 0.000 2.151 50 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 50 Y C 2.439 178.331 175.900 -0.013 0.000 1.166 50 Y CA 0.815 58.854 58.100 -0.101 0.000 1.163 50 Y CB -1.130 37.477 38.460 0.245 0.000 0.974 50 Y HN 0.334 nan 8.280 nan 0.000 0.511 51 S N -0.332 115.487 115.700 0.197 0.000 2.374 51 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 51 S C 1.956 176.570 174.600 0.023 0.000 1.037 51 S CA 1.551 59.816 58.200 0.110 0.000 1.024 51 S CB -0.359 62.894 63.200 0.087 0.000 0.861 51 S HN 0.585 nan 8.310 nan 0.000 0.456 52 E N 0.745 120.956 120.200 0.018 0.000 2.107 52 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 52 E C 0.104 176.512 176.600 -0.319 0.000 0.982 52 E CA 0.302 56.685 56.400 -0.029 0.000 0.809 52 E CB -0.014 29.774 29.700 0.147 0.000 0.756 52 E HN 0.471 nan 8.360 nan 0.000 0.459 53 I N 4.351 124.700 120.570 -0.369 0.000 2.587 53 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 53 I C -1.992 173.822 176.117 -0.505 0.000 1.134 53 I CA -1.747 59.109 61.300 -0.741 0.000 1.410 53 I CB 0.352 38.091 38.000 -0.435 0.000 1.392 53 I HN 0.008 nan 8.210 nan 0.000 0.545 54 P HA -0.039 nan 4.420 nan 0.000 0.266 54 P C -0.074 177.172 177.300 -0.090 0.000 1.193 54 P CA 0.384 63.266 63.100 -0.363 0.000 0.770 54 P CB 0.381 31.827 31.700 -0.424 0.000 0.836 55 N N -1.839 116.814 118.700 -0.078 0.000 2.922 55 N HA -0.268 4.472 4.740 -0.000 0.000 0.231 55 N C -0.138 175.183 175.510 -0.314 0.000 0.889 55 N CA 0.642 53.617 53.050 -0.125 0.000 1.027 55 N CB -1.701 36.716 38.487 -0.115 0.000 1.059 55 N HN 0.380 nan 8.380 nan 0.000 0.613 56 F N 1.930 121.762 119.950 -0.196 0.000 2.538 56 F HA 0.195 4.722 4.527 -0.000 0.000 0.371 56 F C -1.736 173.951 175.800 -0.188 0.000 1.087 56 F CA -1.659 56.286 58.000 -0.092 0.000 1.250 56 F CB 0.660 39.733 39.000 0.122 0.000 1.110 56 F HN -0.169 nan 8.300 nan 0.000 0.570 57 P HA -0.030 nan 4.420 nan 0.000 0.260 57 P C -0.650 176.613 177.300 -0.062 0.000 1.207 57 P CA 0.147 62.983 63.100 -0.441 0.000 0.780 57 P CB 0.289 31.183 31.700 -1.345 0.000 0.789 58 R N 3.158 123.726 120.500 0.113 0.000 2.623 58 R HA 0.151 4.491 4.340 -0.000 0.000 0.271 58 R C 0.376 176.896 176.300 0.368 0.000 1.043 58 R CA 0.041 56.303 56.100 0.270 0.000 1.083 58 R CB 0.293 30.683 30.300 0.149 0.000 0.974 58 R HN 0.336 nan 8.270 nan 0.000 0.436 59 S N 1.316 117.305 115.700 0.482 0.000 2.572 59 S HA 0.031 4.501 4.470 -0.000 0.000 0.279 59 S C 0.587 175.358 174.600 0.285 0.000 1.341 59 S CA -0.118 58.382 58.200 0.500 0.000 1.043 59 S CB 0.702 64.128 63.200 0.375 0.000 0.887 59 S HN 0.717 nan 8.310 nan 0.000 0.516 60 T N 1.274 115.992 114.554 0.273 0.000 3.225 60 T HA 0.186 4.536 4.350 -0.000 0.000 0.347 60 T C 1.715 176.437 174.700 0.037 0.000 1.254 60 T CA 0.114 62.259 62.100 0.075 0.000 0.950 60 T CB -0.724 68.120 68.868 -0.040 0.000 1.873 60 T HN 0.349 nan 8.240 nan 0.000 0.563 61 V N 2.975 122.897 119.914 0.014 0.000 2.285 61 V HA -0.224 3.896 4.120 -0.000 0.000 0.260 61 V C 0.038 176.089 176.094 -0.071 0.000 1.089 61 V CA 2.636 64.942 62.300 0.010 0.000 1.082 61 V CB -2.298 29.553 31.823 0.047 0.000 0.681 61 V HN 0.805 nan 8.190 nan 0.000 0.452 62 P HA -0.138 nan 4.420 nan 0.000 0.202 62 P C 1.581 178.411 177.300 -0.784 0.000 1.171 62 P CA 2.431 65.410 63.100 -0.202 0.000 0.925 62 P CB -0.476 31.278 31.700 0.091 0.000 0.760 63 G N -0.370 108.272 108.800 -0.263 0.000 3.718 63 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.224 63 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.224 63 G C 0.077 174.859 174.900 -0.196 0.000 1.328 63 G CA 1.017 45.991 45.100 -0.211 0.000 0.974 63 G HN 0.710 nan 8.290 nan 0.000 0.579 64 H N 0.400 119.500 119.070 0.050 0.000 3.167 64 H HA 0.395 4.951 4.556 -0.000 0.000 0.306 64 H C 1.229 176.570 175.328 0.022 0.000 0.965 64 H CA 0.884 56.950 56.048 0.030 0.000 1.408 64 H CB 0.130 29.916 29.762 0.040 0.000 1.406 64 H HN 1.903 nan 8.280 nan 0.000 0.576 65 A N 2.389 125.246 122.820 0.062 0.000 2.914 65 A HA -0.136 4.184 4.320 -0.000 0.000 0.280 65 A C 1.222 178.748 177.584 -0.097 0.000 1.447 65 A CA 0.726 52.763 52.037 0.001 0.000 0.759 65 A CB -1.835 17.201 19.000 0.060 0.000 1.034 65 A HN 1.286 nan 8.150 nan 0.000 0.529 66 G N 0.149 108.826 108.800 -0.206 0.000 4.232 66 G HA2 0.545 4.505 3.960 -0.000 0.000 0.304 66 G HA3 0.545 4.505 3.960 -0.000 0.000 0.304 66 G C -0.008 174.322 174.900 -0.950 0.000 1.295 66 G CA 0.250 45.052 45.100 -0.496 0.000 1.398 66 G HN 1.244 nan 8.290 nan 0.000 0.571 67 R N -0.178 119.843 120.500 -0.797 0.000 2.808 67 R HA 0.735 5.075 4.340 -0.000 0.000 0.272 67 R C -1.944 174.219 176.300 -0.228 0.000 0.995 67 R CA -1.157 54.639 56.100 -0.507 0.000 0.917 67 R CB 1.598 31.779 30.300 -0.200 0.000 1.217 67 R HN 0.062 nan 8.270 nan 0.000 0.471 68 L N 2.252 123.495 121.223 0.033 0.000 2.295 68 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 68 L C -1.233 175.714 176.870 0.128 0.000 1.018 68 L CA -0.610 54.326 54.840 0.160 0.000 0.841 68 L CB 1.887 44.085 42.059 0.232 0.000 1.218 68 L HN 0.549 nan 8.230 nan 0.000 0.424 69 V N 5.917 125.814 119.914 -0.029 0.000 2.333 69 V HA 0.378 4.498 4.120 -0.000 0.000 0.274 69 V C 0.393 176.399 176.094 -0.147 0.000 1.028 69 V CA -0.503 61.783 62.300 -0.024 0.000 0.851 69 V CB 0.362 32.159 31.823 -0.044 0.000 1.000 69 V HN 0.456 nan 8.190 nan 0.000 0.456 70 F N 2.373 122.228 119.950 -0.158 0.000 2.123 70 F HA 0.855 5.382 4.527 -0.000 0.000 0.257 70 F C 1.387 176.968 175.800 -0.364 0.000 0.967 70 F CA 0.906 58.730 58.000 -0.294 0.000 1.152 70 F CB 0.093 38.844 39.000 -0.415 0.000 1.869 70 F HN 0.787 nan 8.300 nan 0.000 0.562 71 G N -0.810 107.826 108.800 -0.274 0.000 2.384 71 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.204 71 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.204 71 G C -1.736 172.879 174.900 -0.476 0.000 1.237 71 G CA -1.151 43.820 45.100 -0.215 0.000 1.060 71 G HN 0.416 nan 8.290 nan 0.000 0.514 72 F N -0.710 119.305 119.950 0.107 0.000 2.551 72 F HA 0.781 5.308 4.527 -0.000 0.000 0.316 72 F C -0.087 175.738 175.800 0.041 0.000 1.089 72 F CA -0.893 57.153 58.000 0.075 0.000 0.915 72 F CB 2.219 41.264 39.000 0.075 0.000 1.186 72 F HN 0.463 nan 8.300 nan 0.000 0.456 73 L N 3.387 124.737 121.223 0.211 0.000 2.372 73 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 73 L C -0.057 176.884 176.870 0.117 0.000 0.988 73 L CA -0.683 54.231 54.840 0.123 0.000 0.833 73 L CB 0.996 43.091 42.059 0.059 0.000 1.236 73 L HN 0.682 nan 8.230 nan 0.000 0.410 74 N N 4.477 123.233 118.700 0.094 0.000 2.700 74 N HA -0.191 4.549 4.740 -0.000 0.000 0.265 74 N C 0.715 176.268 175.510 0.071 0.000 0.975 74 N CA 1.501 54.590 53.050 0.066 0.000 0.800 74 N CB -0.818 37.698 38.487 0.049 0.000 0.908 74 N HN 1.291 nan 8.380 nan 0.000 0.551 75 G N 0.132 108.984 108.800 0.087 0.000 2.225 75 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 75 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 75 G C -0.541 174.439 174.900 0.133 0.000 1.060 75 G CA 0.344 45.493 45.100 0.081 0.000 0.833 75 G HN 0.631 nan 8.290 nan 0.000 0.498 76 R N -0.792 119.837 120.500 0.215 0.000 2.564 76 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 76 R C 0.037 176.499 176.300 0.270 0.000 1.031 76 R CA -0.351 55.868 56.100 0.199 0.000 0.904 76 R CB 1.423 31.792 30.300 0.114 0.000 1.199 76 R HN 0.901 nan 8.270 nan 0.000 0.443 77 A N 2.512 125.461 122.820 0.215 0.000 2.410 77 A HA 0.346 4.666 4.320 -0.000 0.000 0.292 77 A C 0.366 177.892 177.584 -0.095 0.000 1.232 77 A CA -0.171 51.844 52.037 -0.038 0.000 0.893 77 A CB -0.276 18.747 19.000 0.039 0.000 1.131 77 A HN 0.720 nan 8.150 nan 0.000 0.530 78 C N 0.841 120.034 119.300 -0.179 0.000 2.534 78 C HA 0.824 5.284 4.460 -0.000 0.000 0.398 78 C C 0.324 175.153 174.990 -0.268 0.000 1.609 78 C CA 0.031 58.944 59.018 -0.175 0.000 1.916 78 C CB 1.613 29.272 27.740 -0.136 0.000 1.954 78 C HN 0.956 nan 8.230 nan 0.000 0.508 79 V N 2.146 121.813 119.914 -0.412 0.000 2.857 79 V HA 0.310 4.430 4.120 -0.000 0.000 0.267 79 V C -1.029 174.714 176.094 -0.584 0.000 1.193 79 V CA -0.100 61.746 62.300 -0.756 0.000 0.933 79 V CB 0.895 32.022 31.823 -1.160 0.000 1.073 79 V HN 0.899 nan 8.190 nan 0.000 0.479 80 M N 5.857 125.225 119.600 -0.388 0.000 2.342 80 M HA 0.643 5.123 4.480 -0.000 0.000 0.332 80 M C -0.331 175.890 176.300 -0.132 0.000 1.166 80 M CA -0.248 54.919 55.300 -0.220 0.000 1.086 80 M CB 1.809 34.332 32.600 -0.128 0.000 1.541 80 M HN 0.735 nan 8.290 nan 0.000 0.462 81 M N 3.199 122.788 119.600 -0.018 0.000 2.125 81 M HA 0.302 4.782 4.480 -0.000 0.000 0.321 81 M C -1.313 175.033 176.300 0.076 0.000 0.983 81 M CA -0.401 54.976 55.300 0.128 0.000 0.934 81 M CB 1.309 34.026 32.600 0.195 0.000 1.542 81 M HN 0.608 nan 8.290 nan 0.000 0.424 82 Q N 3.593 123.438 119.800 0.075 0.000 2.360 82 Q HA 0.539 4.879 4.340 -0.000 0.000 0.254 82 Q C -0.284 175.743 176.000 0.045 0.000 0.975 82 Q CA 0.111 55.930 55.803 0.027 0.000 0.912 82 Q CB 1.156 29.885 28.738 -0.016 0.000 1.212 82 Q HN 1.003 nan 8.270 nan 0.000 0.452 83 G N 3.489 112.324 108.800 0.058 0.000 3.081 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.603 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.603 83 G C -0.497 174.396 174.900 -0.012 0.000 1.106 83 G CA -0.139 45.010 45.100 0.082 0.000 1.001 83 G HN 0.759 nan 8.290 nan 0.000 0.445 84 R N 0.794 121.221 120.500 -0.121 0.000 2.571 84 R HA 0.864 5.204 4.340 -0.000 0.000 0.259 84 R C -0.268 175.757 176.300 -0.459 0.000 1.226 84 R CA -0.650 55.204 56.100 -0.410 0.000 1.157 84 R CB 0.504 30.584 30.300 -0.367 0.000 1.220 84 R HN 0.233 nan 8.270 nan 0.000 0.605 85 F N -0.980 118.779 119.950 -0.317 0.000 2.470 85 F HA 0.444 4.971 4.527 -0.000 0.000 0.329 85 F C -0.005 175.568 175.800 -0.378 0.000 1.072 85 F CA -0.735 57.059 58.000 -0.344 0.000 0.989 85 F CB 1.435 39.983 39.000 -0.752 0.000 1.193 85 F HN 0.487 nan 8.300 nan 0.000 0.481 86 H N 0.187 119.291 119.070 0.057 0.000 2.894 86 H HA 0.399 4.955 4.556 -0.000 0.000 0.368 86 H C 0.674 175.923 175.328 -0.131 0.000 1.181 86 H CA -0.833 55.089 56.048 -0.210 0.000 1.146 86 H CB 1.705 30.968 29.762 -0.832 0.000 1.839 86 H HN 0.601 nan 8.280 nan 0.000 0.557 87 M N 0.404 119.995 119.600 -0.014 0.000 2.132 87 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 87 M C 1.431 177.744 176.300 0.021 0.000 1.065 87 M CA 1.623 56.931 55.300 0.012 0.000 1.122 87 M CB -0.130 32.494 32.600 0.040 0.000 1.365 87 M HN 0.825 nan 8.290 nan 0.000 0.411 88 Y N -0.910 119.454 120.300 0.107 0.000 2.483 88 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 88 Y C 1.416 177.311 175.900 -0.009 0.000 1.143 88 Y CA 0.744 58.865 58.100 0.035 0.000 1.289 88 Y CB -0.976 37.497 38.460 0.021 0.000 0.983 88 Y HN 0.266 nan 8.280 nan 0.000 0.556 89 E N 0.405 120.604 120.200 -0.002 0.000 2.481 89 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 89 E C 1.684 178.133 176.600 -0.252 0.000 1.047 89 E CA 0.520 56.892 56.400 -0.048 0.000 0.867 89 E CB 0.075 29.740 29.700 -0.060 0.000 0.858 89 E HN 0.764 nan 8.360 nan 0.000 0.513 90 G N 0.556 109.243 108.800 -0.189 0.000 2.218 90 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 90 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 90 G C -0.212 174.525 174.900 -0.271 0.000 0.994 90 G CA -0.417 44.546 45.100 -0.229 0.000 0.637 90 G HN 0.180 nan 8.290 nan 0.000 0.505 91 Y N 2.094 122.274 120.300 -0.200 0.000 2.632 91 Y HA 0.399 4.949 4.550 0.000 0.000 0.329 91 Y C -1.627 174.046 175.900 -0.378 0.000 1.174 91 Y CA -1.320 56.579 58.100 -0.335 0.000 1.469 91 Y CB 0.127 38.382 38.460 -0.342 0.000 1.242 91 Y HN 0.042 nan 8.280 nan 0.000 0.540 92 P HA 0.033 nan 4.420 nan 0.000 0.269 92 P C 0.642 177.641 177.300 -0.501 0.000 1.209 92 P CA -0.050 62.736 63.100 -0.523 0.000 0.776 92 P CB 0.725 31.776 31.700 -1.081 0.000 0.876 93 L N 1.910 122.996 121.223 -0.229 0.000 2.351 93 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 93 L C 1.831 178.660 176.870 -0.067 0.000 1.127 93 L CA 1.126 55.894 54.840 -0.120 0.000 0.786 93 L CB -0.662 41.380 42.059 -0.029 0.000 0.914 93 L HN 0.654 nan 8.230 nan 0.000 0.443 94 W N -0.636 120.663 121.300 -0.002 0.000 2.937 94 W HA 0.016 4.676 4.660 -0.000 0.000 0.245 94 W C 1.597 178.178 176.519 0.102 0.000 1.306 94 W CA 0.001 57.375 57.345 0.049 0.000 1.470 94 W CB -0.554 28.952 29.460 0.076 0.000 1.132 94 W HN 0.143 nan 8.180 nan 0.000 0.675 95 K N 0.542 120.775 120.400 -0.278 0.000 2.287 95 K HA 0.020 4.340 4.320 -0.000 0.000 0.199 95 K C 2.151 178.512 176.600 -0.397 0.000 1.061 95 K CA 0.328 56.416 56.287 -0.331 0.000 0.976 95 K CB 0.071 32.196 32.500 -0.626 0.000 0.898 95 K HN -0.140 nan 8.250 nan 0.000 0.492 96 V N 1.778 121.498 119.914 -0.324 0.000 2.287 96 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 96 V C 2.328 178.352 176.094 -0.116 0.000 1.053 96 V CA 2.550 64.732 62.300 -0.196 0.000 1.027 96 V CB -0.536 31.206 31.823 -0.135 0.000 0.646 96 V HN 0.554 nan 8.190 nan 0.000 0.447 97 T N -2.988 111.493 114.554 -0.121 0.000 3.107 97 T HA -0.035 4.315 4.350 -0.000 0.000 0.249 97 T C 1.591 176.178 174.700 -0.188 0.000 1.096 97 T CA 0.412 62.420 62.100 -0.152 0.000 1.012 97 T CB -0.439 68.355 68.868 -0.123 0.000 0.977 97 T HN 0.362 nan 8.240 nan 0.000 0.527 98 F N 3.824 123.573 119.950 -0.335 0.000 2.087 98 F HA 0.004 4.531 4.527 0.000 0.000 0.299 98 F C -1.076 174.369 175.800 -0.592 0.000 1.100 98 F CA 1.074 58.808 58.000 -0.445 0.000 1.226 98 F CB -1.365 37.191 39.000 -0.740 0.000 0.983 98 F HN 0.189 nan 8.300 nan 0.000 0.479 99 P HA -0.208 nan 4.420 nan 0.000 0.215 99 P C 2.114 178.545 177.300 -1.447 0.000 1.157 99 P CA 2.346 64.636 63.100 -1.350 0.000 0.874 99 P CB -0.130 30.932 31.700 -1.062 0.000 0.790 100 V N -0.373 119.027 119.914 -0.855 0.000 2.392 100 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 100 V C 2.399 178.276 176.094 -0.362 0.000 1.059 100 V CA 1.861 63.870 62.300 -0.484 0.000 1.051 100 V CB -1.003 30.663 31.823 -0.260 0.000 0.658 100 V HN 0.105 nan 8.190 nan 0.000 0.455 101 R N -0.724 119.482 120.500 -0.490 0.000 2.115 101 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 101 R C 2.216 178.352 176.300 -0.274 0.000 1.100 101 R CA 1.025 56.826 56.100 -0.498 0.000 0.980 101 R CB -0.333 29.370 30.300 -0.995 0.000 0.875 101 R HN 0.409 nan 8.270 nan 0.000 0.445 102 V N 0.679 120.321 119.914 -0.454 0.000 2.307 102 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 102 V C 1.991 178.125 176.094 0.067 0.000 1.045 102 V CA 1.577 63.723 62.300 -0.257 0.000 1.024 102 V CB -0.525 31.018 31.823 -0.466 0.000 0.651 102 V HN 0.111 nan 8.190 nan 0.000 0.449 103 F N 1.092 120.990 119.950 -0.087 0.000 2.043 103 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 103 F C 2.571 178.387 175.800 0.027 0.000 1.118 103 F CA 2.068 60.055 58.000 -0.022 0.000 1.202 103 F CB -1.754 37.213 39.000 -0.055 0.000 0.965 103 F HN 0.414 nan 8.300 nan 0.000 0.482 104 H N 0.154 119.323 119.070 0.166 0.000 2.357 104 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 104 H C 1.926 177.323 175.328 0.114 0.000 1.108 104 H CA 2.097 58.211 56.048 0.109 0.000 1.273 104 H CB -0.647 29.164 29.762 0.083 0.000 1.367 104 H HN 0.302 nan 8.280 nan 0.000 0.498 105 L N -0.288 120.860 121.223 -0.124 0.000 2.465 105 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 105 L C 1.343 178.186 176.870 -0.046 0.000 1.145 105 L CA 0.042 54.775 54.840 -0.179 0.000 0.834 105 L CB -0.076 41.969 42.059 -0.023 0.000 0.944 105 L HN 0.299 nan 8.230 nan 0.000 0.451 106 L N -0.542 120.708 121.223 0.046 0.000 2.591 106 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 106 L C 1.589 178.492 176.870 0.056 0.000 1.133 106 L CA 1.068 55.965 54.840 0.096 0.000 0.880 106 L CB -0.338 41.838 42.059 0.194 0.000 1.033 106 L HN 0.320 nan 8.230 nan 0.000 0.450 107 G N -1.543 107.259 108.800 0.003 0.000 2.234 107 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 107 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 107 G C 0.476 175.398 174.900 0.037 0.000 0.997 107 G CA 0.049 45.153 45.100 0.007 0.000 0.623 107 G HN 0.044 nan 8.290 nan 0.000 0.514 108 V N 2.806 122.749 119.914 0.050 0.000 2.644 108 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 108 V C 1.348 177.492 176.094 0.084 0.000 1.058 108 V CA 1.908 64.234 62.300 0.043 0.000 1.228 108 V CB 0.842 32.684 31.823 0.031 0.000 0.861 108 V HN 0.691 nan 8.190 nan 0.000 0.484 109 D N 1.752 122.191 120.400 0.066 0.000 2.469 109 D HA 0.131 4.771 4.640 -0.000 0.000 0.213 109 D C 0.311 176.651 176.300 0.067 0.000 1.135 109 D CA -0.047 54.001 54.000 0.080 0.000 0.834 109 D CB 0.580 41.422 40.800 0.070 0.000 1.009 109 D HN 0.502 nan 8.370 nan 0.000 0.507 110 T N 0.347 114.934 114.554 0.054 0.000 2.933 110 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 110 T C -1.527 173.181 174.700 0.015 0.000 1.092 110 T CA -0.740 61.396 62.100 0.061 0.000 1.008 110 T CB 2.171 71.102 68.868 0.106 0.000 1.102 110 T HN 0.136 nan 8.240 nan 0.000 0.469 111 L N 3.386 124.600 121.223 -0.015 0.000 2.404 111 L HA 0.838 5.178 4.340 -0.000 0.000 0.272 111 L C -0.887 175.851 176.870 -0.221 0.000 0.980 111 L CA -0.773 54.017 54.840 -0.083 0.000 0.836 111 L CB 1.415 43.449 42.059 -0.041 0.000 1.238 111 L HN 0.523 nan 8.230 nan 0.000 0.408 112 V N 6.974 126.688 119.914 -0.334 0.000 2.370 112 V HA 0.674 4.794 4.120 -0.000 0.000 0.279 112 V C -0.631 175.277 176.094 -0.310 0.000 1.029 112 V CA -0.187 61.739 62.300 -0.623 0.000 0.870 112 V CB 1.616 32.969 31.823 -0.783 0.000 0.984 112 V HN 0.655 nan 8.190 nan 0.000 0.451 113 V N 4.118 123.878 119.914 -0.257 0.000 2.459 113 V HA 0.898 5.018 4.120 -0.000 0.000 0.295 113 V C 0.135 176.175 176.094 -0.091 0.000 1.029 113 V CA 0.134 62.349 62.300 -0.141 0.000 0.874 113 V CB 1.079 32.827 31.823 -0.125 0.000 0.985 113 V HN 1.024 nan 8.190 nan 0.000 0.438 114 T N 1.668 116.199 114.554 -0.039 0.000 2.926 114 T HA 0.891 5.241 4.350 -0.000 0.000 0.289 114 T C -0.588 174.117 174.700 0.009 0.000 1.054 114 T CA -0.499 61.621 62.100 0.033 0.000 1.015 114 T CB 2.031 70.951 68.868 0.086 0.000 1.167 114 T HN 1.321 nan 8.240 nan 0.000 0.526 115 N N -1.114 117.621 118.700 0.059 0.000 3.227 115 N HA 0.574 5.314 4.740 -0.000 0.000 0.241 115 N C -1.856 173.744 175.510 0.150 0.000 1.480 115 N CA -1.089 52.017 53.050 0.094 0.000 0.886 115 N CB 1.047 39.571 38.487 0.061 0.000 1.406 115 N HN 1.020 nan 8.380 nan 0.000 0.514 116 A N -0.414 122.514 122.820 0.181 0.000 2.342 116 A HA 0.973 5.293 4.320 -0.000 0.000 0.323 116 A C -0.743 176.948 177.584 0.179 0.000 1.125 116 A CA -0.122 52.015 52.037 0.166 0.000 0.785 116 A CB 0.669 19.764 19.000 0.159 0.000 1.221 116 A HN 1.264 nan 8.150 nan 0.000 0.463 117 A N 1.222 124.128 122.820 0.143 0.000 2.606 117 A HA 0.826 5.146 4.320 -0.000 0.000 0.293 117 A C 0.139 177.730 177.584 0.012 0.000 1.082 117 A CA -0.074 52.011 52.037 0.080 0.000 0.685 117 A CB 0.894 19.986 19.000 0.154 0.000 1.284 117 A HN 1.956 nan 8.150 nan 0.000 0.408 118 G N -0.359 108.386 108.800 -0.092 0.000 2.539 118 G HA2 0.517 4.477 3.960 -0.000 0.000 0.258 118 G HA3 0.517 4.477 3.960 -0.000 0.000 0.258 118 G C 0.384 175.228 174.900 -0.094 0.000 1.202 118 G CA 0.194 45.235 45.100 -0.099 0.000 0.851 118 G HN 1.395 nan 8.290 nan 0.000 0.556 119 G N -0.030 108.728 108.800 -0.069 0.000 2.327 119 G HA2 0.435 4.395 3.960 -0.000 0.000 0.302 119 G HA3 0.435 4.395 3.960 -0.000 0.000 0.302 119 G C 0.683 175.442 174.900 -0.235 0.000 1.113 119 G CA -0.522 44.501 45.100 -0.129 0.000 0.921 119 G HN 0.474 nan 8.290 nan 0.000 0.425 120 L N 2.271 123.257 121.223 -0.396 0.000 2.286 120 L HA 0.173 4.513 4.340 -0.000 0.000 0.203 120 L C 1.372 178.038 176.870 -0.341 0.000 1.068 120 L CA -0.110 54.541 54.840 -0.315 0.000 0.811 120 L CB -0.003 41.878 42.059 -0.298 0.000 0.989 120 L HN 0.432 nan 8.230 nan 0.000 0.467 121 N N 1.186 119.523 118.700 -0.604 0.000 2.431 121 N HA 0.030 4.770 4.740 -0.000 0.000 0.265 121 N C -1.935 173.463 175.510 -0.185 0.000 1.184 121 N CA -1.294 51.494 53.050 -0.436 0.000 0.943 121 N CB 1.664 39.769 38.487 -0.636 0.000 1.080 121 N HN -0.131 nan 8.380 nan 0.000 0.477 122 P HA -0.147 nan 4.420 nan 0.000 0.217 122 P C 0.674 178.028 177.300 0.089 0.000 1.151 122 P CA 1.573 64.679 63.100 0.010 0.000 0.849 122 P CB 0.377 32.078 31.700 0.001 0.000 0.787 123 K N -1.822 118.665 120.400 0.146 0.000 2.211 123 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 123 K C 0.469 177.216 176.600 0.245 0.000 1.050 123 K CA 0.491 56.882 56.287 0.172 0.000 0.945 123 K CB -0.992 31.608 32.500 0.166 0.000 0.732 123 K HN 0.119 nan 8.250 nan 0.000 0.451 124 F N 2.179 122.121 119.950 -0.013 0.000 2.572 124 F HA 0.025 4.552 4.527 -0.000 0.000 0.370 124 F C 0.504 176.299 175.800 -0.008 0.000 1.103 124 F CA -0.525 57.467 58.000 -0.014 0.000 1.286 124 F CB -0.003 38.986 39.000 -0.020 0.000 1.105 124 F HN 0.020 nan 8.300 nan 0.000 0.583 125 E N 1.589 121.859 120.200 0.117 0.000 2.191 125 E HA 0.469 4.819 4.350 -0.000 0.000 0.274 125 E C -0.786 175.859 176.600 0.075 0.000 0.948 125 E CA -1.248 55.197 56.400 0.074 0.000 0.802 125 E CB 2.138 31.859 29.700 0.035 0.000 1.137 125 E HN 0.427 nan 8.360 nan 0.000 0.397 126 V N 2.528 122.483 119.914 0.069 0.000 2.788 126 V HA 0.305 4.425 4.120 -0.000 0.000 0.307 126 V C 1.087 177.210 176.094 0.048 0.000 1.069 126 V CA 1.739 64.078 62.300 0.065 0.000 1.173 126 V CB 0.118 31.972 31.823 0.052 0.000 0.925 126 V HN 0.986 nan 8.190 nan 0.000 0.492 127 G N 3.840 112.668 108.800 0.047 0.000 2.284 127 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 127 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 127 G C 0.128 175.038 174.900 0.016 0.000 1.009 127 G CA 0.206 45.328 45.100 0.035 0.000 0.625 127 G HN 0.890 nan 8.290 nan 0.000 0.501 128 D N 0.263 120.658 120.400 -0.008 0.000 2.300 128 D HA 0.402 5.042 4.640 -0.000 0.000 0.235 128 D C 0.808 177.049 176.300 -0.099 0.000 1.338 128 D CA 0.641 54.588 54.000 -0.088 0.000 0.903 128 D CB 0.381 41.080 40.800 -0.170 0.000 1.180 128 D HN 0.393 nan 8.370 nan 0.000 0.485 129 I N 0.899 121.340 120.570 -0.214 0.000 2.534 129 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 129 I C -0.469 175.548 176.117 -0.167 0.000 1.094 129 I CA -0.364 60.844 61.300 -0.153 0.000 1.055 129 I CB 1.700 39.536 38.000 -0.273 0.000 1.225 129 I HN 0.073 nan 8.210 nan 0.000 0.435 130 M N 7.218 126.807 119.600 -0.017 0.000 2.080 130 M HA 0.357 4.837 4.480 -0.000 0.000 0.350 130 M C -1.066 175.252 176.300 0.030 0.000 1.173 130 M CA -0.692 54.594 55.300 -0.022 0.000 1.052 130 M CB 1.079 33.756 32.600 0.128 0.000 1.577 130 M HN 0.461 nan 8.290 nan 0.000 0.455 131 L N 6.892 128.103 121.223 -0.019 0.000 2.418 131 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 131 L C -0.697 176.052 176.870 -0.202 0.000 1.135 131 L CA 0.149 54.893 54.840 -0.159 0.000 0.870 131 L CB 0.421 42.459 42.059 -0.034 0.000 1.154 131 L HN 0.760 nan 8.230 nan 0.000 0.462 132 I N 6.475 126.843 120.570 -0.336 0.000 2.436 132 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 132 I C 1.368 177.181 176.117 -0.507 0.000 1.083 132 I CA 0.231 61.275 61.300 -0.427 0.000 1.372 132 I CB 0.699 38.317 38.000 -0.637 0.000 1.408 132 I HN 0.678 nan 8.210 nan 0.000 0.516 133 R N 3.336 123.642 120.500 -0.324 0.000 2.237 133 R HA 0.117 4.457 4.340 -0.000 0.000 0.195 133 R C -0.184 176.018 176.300 -0.165 0.000 0.956 133 R CA 0.537 56.530 56.100 -0.179 0.000 1.029 133 R CB 0.496 30.755 30.300 -0.068 0.000 0.972 133 R HN 0.694 nan 8.270 nan 0.000 0.493 134 D N -1.016 119.219 120.400 -0.276 0.000 2.728 134 D HA 0.071 4.711 4.640 -0.000 0.000 0.249 134 D C -1.707 174.573 176.300 -0.033 0.000 1.225 134 D CA -0.470 53.468 54.000 -0.105 0.000 0.748 134 D CB 1.145 41.932 40.800 -0.021 0.000 1.326 134 D HN 0.319 nan 8.370 nan 0.000 0.426 135 H N -0.279 118.871 119.070 0.133 0.000 2.797 135 H HA 0.723 5.279 4.556 0.000 0.000 0.372 135 H C -0.710 174.660 175.328 0.071 0.000 1.168 135 H CA -1.027 55.106 56.048 0.142 0.000 1.163 135 H CB 1.862 31.779 29.762 0.259 0.000 1.778 135 H HN 0.206 nan 8.280 nan 0.000 0.551 136 I N 2.625 123.340 120.570 0.242 0.000 2.390 136 I HA 0.039 4.209 4.170 -0.000 0.000 0.283 136 I C -0.054 175.994 176.117 -0.114 0.000 1.016 136 I CA -0.668 60.666 61.300 0.057 0.000 1.151 136 I CB 1.210 39.217 38.000 0.011 0.000 1.293 136 I HN 0.534 nan 8.210 nan 0.000 0.458 137 N N 6.665 125.201 118.700 -0.274 0.000 2.807 137 N HA 0.086 4.826 4.740 -0.000 0.000 0.259 137 N C 0.744 175.913 175.510 -0.568 0.000 1.149 137 N CA -0.117 52.699 53.050 -0.390 0.000 1.042 137 N CB 0.582 38.867 38.487 -0.335 0.000 1.367 137 N HN 0.501 nan 8.380 nan 0.000 0.516 138 L N 4.399 125.412 121.223 -0.351 0.000 1.994 138 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 138 L C -0.474 176.345 176.870 -0.085 0.000 1.071 138 L CA 1.800 56.516 54.840 -0.207 0.000 0.745 138 L CB -1.264 40.758 42.059 -0.061 0.000 0.892 138 L HN 0.463 nan 8.230 nan 0.000 0.431 139 P HA -0.060 nan 4.420 nan 0.000 0.230 139 P C 1.384 178.682 177.300 -0.003 0.000 1.158 139 P CA 1.434 64.530 63.100 -0.007 0.000 0.769 139 P CB -0.053 31.644 31.700 -0.004 0.000 0.807 140 G N -0.944 107.818 108.800 -0.064 0.000 2.492 140 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 140 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 140 G C 1.189 176.155 174.900 0.110 0.000 1.147 140 G CA -0.066 45.025 45.100 -0.015 0.000 0.809 140 G HN 0.027 nan 8.290 nan 0.000 0.533 141 F N 2.396 122.365 119.950 0.032 0.000 2.161 141 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 141 F C 2.617 178.434 175.800 0.027 0.000 1.089 141 F CA 0.971 58.990 58.000 0.031 0.000 1.282 141 F CB -0.536 38.481 39.000 0.028 0.000 1.010 141 F HN 0.068 nan 8.300 nan 0.000 0.485 142 S N -1.034 114.797 115.700 0.218 0.000 2.631 142 S HA 0.360 4.830 4.470 -0.000 0.000 0.217 142 S C 1.749 176.404 174.600 0.093 0.000 0.958 142 S CA 0.595 58.872 58.200 0.128 0.000 0.920 142 S CB -0.086 63.176 63.200 0.103 0.000 0.776 142 S HN 0.613 nan 8.310 nan 0.000 0.517 143 G N 1.104 109.961 108.800 0.096 0.000 2.278 143 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.210 143 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.210 143 G C 0.101 175.038 174.900 0.061 0.000 1.000 143 G CA -0.602 44.542 45.100 0.075 0.000 0.635 143 G HN 0.386 nan 8.290 nan 0.000 0.495 144 Q N 1.649 121.480 119.800 0.052 0.000 3.004 144 Q HA 0.188 4.528 4.340 -0.000 0.000 0.256 144 Q C -0.258 175.752 176.000 0.016 0.000 1.387 144 Q CA 0.085 55.909 55.803 0.036 0.000 0.962 144 Q CB -0.076 28.679 28.738 0.027 0.000 1.676 144 Q HN 0.537 nan 8.270 nan 0.000 0.568 145 N N 2.017 120.732 118.700 0.025 0.000 2.362 145 N HA 0.252 4.992 4.740 -0.000 0.000 0.298 145 N C -1.985 173.531 175.510 0.009 0.000 1.048 145 N CA -1.851 51.202 53.050 0.005 0.000 0.858 145 N CB 1.999 40.498 38.487 0.019 0.000 1.218 145 N HN 0.037 nan 8.380 nan 0.000 0.488 146 P HA -0.007 nan 4.420 nan 0.000 0.237 146 P C 0.890 178.178 177.300 -0.021 0.000 1.178 146 P CA 0.333 63.433 63.100 0.000 0.000 0.766 146 P CB 0.588 32.264 31.700 -0.041 0.000 0.876 147 L N -0.918 120.265 121.223 -0.066 0.000 2.607 147 L HA 0.217 4.557 4.340 -0.000 0.000 0.228 147 L C 1.428 178.250 176.870 -0.081 0.000 1.123 147 L CA -0.138 54.618 54.840 -0.139 0.000 0.890 147 L CB -1.073 40.855 42.059 -0.219 0.000 1.103 147 L HN -0.098 nan 8.230 nan 0.000 0.468 148 R N 0.723 121.213 120.500 -0.016 0.000 2.623 148 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 148 R C 0.242 176.535 176.300 -0.013 0.000 1.043 148 R CA 1.142 57.244 56.100 0.004 0.000 1.083 148 R CB 0.093 30.416 30.300 0.038 0.000 0.974 148 R HN 0.337 nan 8.270 nan 0.000 0.436 149 G N 4.144 112.931 108.800 -0.022 0.000 2.462 149 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 149 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 149 G C -2.808 172.067 174.900 -0.042 0.000 1.295 149 G CA -0.884 44.193 45.100 -0.038 0.000 0.941 149 G HN 0.541 nan 8.290 nan 0.000 0.554 150 P HA 0.216 nan 4.420 nan 0.000 0.268 150 P C -0.232 177.056 177.300 -0.019 0.000 1.204 150 P CA -0.005 63.078 63.100 -0.029 0.000 0.768 150 P CB 0.711 32.401 31.700 -0.017 0.000 0.842 151 N N 1.941 120.621 118.700 -0.034 0.000 2.518 151 N HA 0.057 4.797 4.740 -0.000 0.000 0.283 151 N C -0.621 174.929 175.510 0.066 0.000 1.119 151 N CA -0.236 52.814 53.050 -0.000 0.000 0.983 151 N CB 0.497 38.956 38.487 -0.048 0.000 1.139 151 N HN 0.235 nan 8.380 nan 0.000 0.465 152 D N 2.375 122.879 120.400 0.172 0.000 2.443 152 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 152 D C 0.230 176.605 176.300 0.126 0.000 1.097 152 D CA -0.220 53.882 54.000 0.170 0.000 0.865 152 D CB 0.953 41.949 40.800 0.326 0.000 1.034 152 D HN 0.611 nan 8.370 nan 0.000 0.511 153 E N 2.368 122.580 120.200 0.020 0.000 2.333 153 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 153 E C 1.528 178.080 176.600 -0.080 0.000 1.010 153 E CA 1.031 57.415 56.400 -0.026 0.000 0.841 153 E CB 0.151 29.823 29.700 -0.047 0.000 0.757 153 E HN 0.431 nan 8.360 nan 0.000 0.508 154 R N -1.427 118.988 120.500 -0.142 0.000 2.280 154 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 154 R C 0.898 177.028 176.300 -0.283 0.000 1.043 154 R CA 0.640 56.572 56.100 -0.280 0.000 1.006 154 R CB 0.079 30.037 30.300 -0.570 0.000 0.885 154 R HN 0.201 nan 8.270 nan 0.000 0.467 155 F N -1.507 118.422 119.950 -0.036 0.000 2.619 155 F HA 0.365 4.892 4.527 -0.000 0.000 0.281 155 F C 1.259 176.773 175.800 -0.478 0.000 1.065 155 F CA 0.524 58.431 58.000 -0.155 0.000 1.304 155 F CB 0.736 39.710 39.000 -0.043 0.000 1.059 155 F HN 0.012 nan 8.300 nan 0.000 0.648 156 G N -0.959 107.658 108.800 -0.304 0.000 2.348 156 G HA2 0.238 4.198 3.960 -0.000 0.000 0.296 156 G HA3 0.238 4.198 3.960 -0.000 0.000 0.296 156 G C -1.958 172.847 174.900 -0.158 0.000 1.258 156 G CA -0.840 43.903 45.100 -0.595 0.000 0.868 156 G HN -0.215 nan 8.290 nan 0.000 0.488 157 D N -0.046 120.308 120.400 -0.077 0.000 2.312 157 D HA 0.382 5.022 4.640 -0.000 0.000 0.248 157 D C 1.294 177.660 176.300 0.110 0.000 1.086 157 D CA -0.688 53.337 54.000 0.042 0.000 0.948 157 D CB 1.814 42.633 40.800 0.031 0.000 1.162 157 D HN 0.275 nan 8.370 nan 0.000 0.446 158 R N 0.731 121.158 120.500 -0.123 0.000 2.083 158 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 158 R C 0.254 176.259 176.300 -0.491 0.000 1.137 158 R CA 1.143 56.975 56.100 -0.445 0.000 0.951 158 R CB -0.178 29.580 30.300 -0.904 0.000 0.851 158 R HN 0.378 nan 8.270 nan 0.000 0.434 159 F N 2.276 122.267 119.950 0.068 0.000 2.438 159 F HA 0.356 4.883 4.527 -0.000 0.000 0.315 159 F C -1.722 174.118 175.800 0.067 0.000 1.258 159 F CA -2.671 55.362 58.000 0.055 0.000 1.180 159 F CB 0.309 39.334 39.000 0.041 0.000 1.412 159 F HN -0.027 nan 8.300 nan 0.000 0.544 160 P HA 0.315 nan 4.420 nan 0.000 0.270 160 P C -0.624 176.756 177.300 0.134 0.000 1.223 160 P CA -0.233 62.964 63.100 0.162 0.000 0.785 160 P CB 1.465 33.286 31.700 0.201 0.000 0.923 161 A N 2.396 125.271 122.820 0.091 0.000 2.317 161 A HA 0.518 4.838 4.320 -0.000 0.000 0.327 161 A C 0.851 178.457 177.584 0.037 0.000 1.178 161 A CA -0.614 51.464 52.037 0.068 0.000 0.817 161 A CB 0.709 19.741 19.000 0.054 0.000 1.189 161 A HN 0.434 nan 8.150 nan 0.000 0.489 162 M N 1.369 120.987 119.600 0.030 0.000 2.414 162 M HA 0.051 4.531 4.480 -0.000 0.000 0.251 162 M C 1.748 178.017 176.300 -0.051 0.000 1.116 162 M CA 0.550 55.837 55.300 -0.021 0.000 1.056 162 M CB -1.183 31.417 32.600 -0.000 0.000 1.388 162 M HN 0.748 nan 8.290 nan 0.000 0.487 163 S N 2.299 117.993 115.700 -0.010 0.000 2.414 163 S HA -0.194 4.276 4.470 -0.000 0.000 0.241 163 S C 0.793 175.386 174.600 -0.011 0.000 1.079 163 S CA 2.179 60.376 58.200 -0.004 0.000 1.087 163 S CB -0.708 62.499 63.200 0.012 0.000 0.927 163 S HN 0.664 nan 8.310 nan 0.000 0.456 164 D N 0.079 120.468 120.400 -0.017 0.000 3.008 164 D HA 0.656 5.296 4.640 -0.000 0.000 0.312 164 D C 0.696 176.965 176.300 -0.052 0.000 1.361 164 D CA 0.210 54.203 54.000 -0.012 0.000 0.858 164 D CB -0.026 40.772 40.800 -0.004 0.000 1.098 164 D HN 0.194 nan 8.370 nan 0.000 0.482 165 A N 0.204 122.957 122.820 -0.112 0.000 1.828 165 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 165 A C 0.384 177.757 177.584 -0.352 0.000 1.203 165 A CA 0.727 52.581 52.037 -0.304 0.000 0.614 165 A CB -1.062 17.598 19.000 -0.567 0.000 0.844 165 A HN 0.410 nan 8.150 nan 0.000 0.445 166 Y N 1.687 121.964 120.300 -0.039 0.000 2.587 166 Y HA 0.174 4.724 4.550 -0.000 0.000 0.344 166 Y C 0.588 176.493 175.900 0.009 0.000 1.061 166 Y CA -0.739 57.357 58.100 -0.007 0.000 1.370 166 Y CB -0.184 38.260 38.460 -0.027 0.000 1.163 166 Y HN 0.385 nan 8.280 nan 0.000 0.527 167 D N 3.883 124.346 120.400 0.106 0.000 2.772 167 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 167 D C 1.348 177.687 176.300 0.065 0.000 1.114 167 D CA 0.394 54.440 54.000 0.075 0.000 0.832 167 D CB 0.613 41.464 40.800 0.085 0.000 1.154 167 D HN 0.784 nan 8.370 nan 0.000 0.514 168 R N 2.652 123.176 120.500 0.039 0.000 2.092 168 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 168 R C 1.717 178.018 176.300 0.002 0.000 1.119 168 R CA 1.600 57.715 56.100 0.025 0.000 0.970 168 R CB -0.072 30.240 30.300 0.021 0.000 0.864 168 R HN 0.441 nan 8.270 nan 0.000 0.440 169 T N 1.584 116.132 114.554 -0.010 0.000 2.588 169 T HA -0.154 4.196 4.350 -0.000 0.000 0.261 169 T C 1.820 176.476 174.700 -0.074 0.000 1.069 169 T CA 1.618 63.700 62.100 -0.031 0.000 1.172 169 T CB -0.155 68.694 68.868 -0.033 0.000 0.863 169 T HN 0.144 nan 8.240 nan 0.000 0.408 170 M N 1.039 120.555 119.600 -0.140 0.000 2.192 170 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 170 M C 2.205 178.376 176.300 -0.215 0.000 1.071 170 M CA 1.487 56.588 55.300 -0.332 0.000 1.082 170 M CB -1.172 31.057 32.600 -0.618 0.000 1.373 170 M HN 0.208 nan 8.290 nan 0.000 0.408 171 R N -0.254 120.198 120.500 -0.081 0.000 2.073 171 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 171 R C 2.449 178.758 176.300 0.016 0.000 1.134 171 R CA 1.272 57.364 56.100 -0.014 0.000 0.952 171 R CB -0.177 30.128 30.300 0.009 0.000 0.850 171 R HN 0.498 nan 8.270 nan 0.000 0.433 172 Q N 0.524 120.326 119.800 0.003 0.000 1.967 172 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 172 Q C 1.954 177.974 176.000 0.032 0.000 0.985 172 Q CA 1.302 57.119 55.803 0.023 0.000 0.839 172 Q CB -0.423 28.322 28.738 0.012 0.000 0.906 172 Q HN 0.320 nan 8.270 nan 0.000 0.423 173 R N 0.385 120.878 120.500 -0.011 0.000 2.438 173 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 173 R C 1.596 177.909 176.300 0.022 0.000 1.153 173 R CA 0.873 56.962 56.100 -0.019 0.000 1.059 173 R CB -0.135 30.113 30.300 -0.086 0.000 0.831 173 R HN 0.286 nan 8.270 nan 0.000 0.487 174 A N -0.492 122.382 122.820 0.090 0.000 2.009 174 A HA 0.147 4.467 4.320 -0.000 0.000 0.197 174 A C 1.782 179.593 177.584 0.378 0.000 1.471 174 A CA -0.289 51.909 52.037 0.268 0.000 0.973 174 A CB 0.155 19.357 19.000 0.336 0.000 1.020 174 A HN 0.114 nan 8.150 nan 0.000 0.476 175 L N 1.100 122.464 121.223 0.235 0.000 2.046 175 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 175 L C 2.961 179.965 176.870 0.223 0.000 1.077 175 L CA 1.890 56.852 54.840 0.204 0.000 0.747 175 L CB -0.279 41.848 42.059 0.114 0.000 0.896 175 L HN 0.559 nan 8.230 nan 0.000 0.432 176 S N -1.961 113.840 115.700 0.169 0.000 2.338 176 S HA -0.186 4.284 4.470 -0.000 0.000 0.218 176 S C 1.977 176.684 174.600 0.178 0.000 1.032 176 S CA 1.526 59.809 58.200 0.138 0.000 0.999 176 S CB -0.988 62.263 63.200 0.084 0.000 0.905 176 S HN 0.292 nan 8.310 nan 0.000 0.439 177 T N 1.112 115.793 114.554 0.212 0.000 2.760 177 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 177 T C 1.233 176.126 174.700 0.322 0.000 1.047 177 T CA 1.476 63.722 62.100 0.245 0.000 1.139 177 T CB -0.559 68.469 68.868 0.265 0.000 0.855 177 T HN 0.585 nan 8.240 nan 0.000 0.471 178 W N 1.840 123.254 121.300 0.190 0.000 2.363 178 W HA -0.141 4.519 4.660 -0.000 0.000 0.296 178 W C 1.884 178.393 176.519 -0.015 0.000 1.212 178 W CA 1.131 58.480 57.345 0.005 0.000 1.260 178 W CB -0.071 29.325 29.460 -0.107 0.000 1.131 178 W HN 0.315 nan 8.180 nan 0.000 0.530 179 K N 0.236 120.707 120.400 0.118 0.000 1.980 179 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 179 K C 2.045 178.624 176.600 -0.034 0.000 1.043 179 K CA 2.001 58.295 56.287 0.011 0.000 0.938 179 K CB -0.862 31.681 32.500 0.072 0.000 0.724 179 K HN 0.095 nan 8.250 nan 0.000 0.438 180 Q N 1.037 120.846 119.800 0.015 0.000 2.242 180 Q HA -0.211 4.129 4.340 -0.000 0.000 0.211 180 Q C 1.768 177.744 176.000 -0.040 0.000 0.992 180 Q CA 2.100 57.902 55.803 -0.001 0.000 0.889 180 Q CB -0.481 28.272 28.738 0.026 0.000 0.913 180 Q HN 0.304 nan 8.270 nan 0.000 0.422 181 M N -0.296 119.259 119.600 -0.074 0.000 2.288 181 M HA 0.155 4.635 4.480 -0.000 0.000 0.266 181 M C 0.784 176.960 176.300 -0.207 0.000 1.072 181 M CA 0.897 56.116 55.300 -0.136 0.000 1.132 181 M CB 0.224 32.716 32.600 -0.180 0.000 1.386 181 M HN 0.457 nan 8.290 nan 0.000 0.432 182 G N 1.640 110.291 108.800 -0.249 0.000 2.643 182 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.280 182 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.280 182 G C -0.042 174.645 174.900 -0.355 0.000 1.120 182 G CA -0.389 44.570 45.100 -0.236 0.000 1.165 182 G HN 0.475 nan 8.290 nan 0.000 0.540 183 E N 0.293 120.147 120.200 -0.576 0.000 2.501 183 E HA 0.081 4.431 4.350 -0.000 0.000 0.200 183 E C 1.497 177.887 176.600 -0.349 0.000 1.016 183 E CA 0.433 56.390 56.400 -0.738 0.000 0.921 183 E CB 0.243 28.807 29.700 -1.893 0.000 1.034 183 E HN 0.660 nan 8.360 nan 0.000 0.468 184 Q N -0.291 119.399 119.800 -0.184 0.000 1.598 184 Q HA -0.255 4.085 4.340 -0.000 0.000 0.295 184 Q C 0.690 176.727 176.000 0.061 0.000 1.394 184 Q CA 1.313 57.088 55.803 -0.045 0.000 0.945 184 Q CB -1.244 27.476 28.738 -0.029 0.000 2.310 184 Q HN 0.294 nan 8.270 nan 0.000 0.564 185 R N 3.178 123.762 120.500 0.140 0.000 2.357 185 R HA 0.148 4.488 4.340 -0.000 0.000 0.330 185 R C -0.150 176.379 176.300 0.380 0.000 1.102 185 R CA 0.216 56.422 56.100 0.177 0.000 0.974 185 R CB 0.129 30.493 30.300 0.107 0.000 1.002 185 R HN 0.356 nan 8.270 nan 0.000 0.463 186 E N 3.627 123.993 120.200 0.276 0.000 2.604 186 E HA -0.178 4.172 4.350 -0.000 0.000 0.267 186 E C -0.192 176.297 176.600 -0.186 0.000 0.970 186 E CA 0.141 56.716 56.400 0.293 0.000 0.956 186 E CB 0.378 30.155 29.700 0.127 0.000 0.939 186 E HN 0.546 nan 8.360 nan 0.000 0.465 187 L N 3.035 123.770 121.223 -0.813 0.000 2.513 187 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 187 L C 0.196 176.803 176.870 -0.437 0.000 1.187 187 L CA -0.667 53.545 54.840 -1.047 0.000 0.895 187 L CB 0.535 41.884 42.059 -1.182 0.000 1.147 187 L HN 0.470 nan 8.230 nan 0.000 0.483 188 Q N 3.358 122.902 119.800 -0.426 0.000 2.722 188 Q HA 0.250 4.590 4.340 -0.000 0.000 0.214 188 Q C -0.600 175.268 176.000 -0.219 0.000 1.109 188 Q CA 0.281 55.866 55.803 -0.364 0.000 1.066 188 Q CB 0.597 28.939 28.738 -0.660 0.000 1.290 188 Q HN 0.753 nan 8.270 nan 0.000 0.620 189 E N -1.449 118.663 120.200 -0.146 0.000 2.352 189 E HA 0.622 4.972 4.350 -0.000 0.000 0.280 189 E C -1.124 175.535 176.600 0.098 0.000 0.930 189 E CA -0.380 56.002 56.400 -0.030 0.000 0.765 189 E CB 2.212 31.897 29.700 -0.024 0.000 1.219 189 E HN 0.739 nan 8.360 nan 0.000 0.434 190 G N 0.593 109.459 108.800 0.110 0.000 2.495 190 G HA2 0.306 4.266 3.960 -0.000 0.000 0.294 190 G HA3 0.306 4.266 3.960 -0.000 0.000 0.294 190 G C -1.219 173.712 174.900 0.051 0.000 1.397 190 G CA -0.569 44.624 45.100 0.154 0.000 0.790 190 G HN 0.253 nan 8.290 nan 0.000 0.486 191 T N 0.845 115.415 114.554 0.027 0.000 2.743 191 T HA 0.381 4.731 4.350 -0.000 0.000 0.293 191 T C -0.845 173.872 174.700 0.029 0.000 0.945 191 T CA 0.195 62.303 62.100 0.012 0.000 1.030 191 T CB 0.645 69.516 68.868 0.005 0.000 0.912 191 T HN 0.424 nan 8.240 nan 0.000 0.483 192 Y N 4.428 124.694 120.300 -0.057 0.000 2.350 192 Y HA 0.508 5.058 4.550 -0.000 0.000 0.340 192 Y C -0.222 175.672 175.900 -0.009 0.000 1.006 192 Y CA -0.697 57.381 58.100 -0.037 0.000 1.166 192 Y CB 0.706 39.137 38.460 -0.048 0.000 1.168 192 Y HN 0.400 nan 8.280 nan 0.000 0.502 193 V N 9.497 129.102 119.914 -0.516 0.000 2.350 193 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 193 V C -0.183 175.660 176.094 -0.419 0.000 1.028 193 V CA -0.753 61.362 62.300 -0.308 0.000 0.860 193 V CB 0.782 32.479 31.823 -0.211 0.000 0.990 193 V HN 0.996 nan 8.190 nan 0.000 0.453 194 M N 6.849 126.394 119.600 -0.090 0.000 2.240 194 M HA 0.537 5.017 4.480 -0.000 0.000 0.333 194 M C -1.378 174.891 176.300 -0.052 0.000 1.110 194 M CA 0.231 55.550 55.300 0.032 0.000 1.173 194 M CB 1.360 34.021 32.600 0.102 0.000 1.458 194 M HN 0.539 nan 8.290 nan 0.000 0.458 195 V N 3.818 123.725 119.914 -0.012 0.000 2.752 195 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 195 V C -0.120 176.009 176.094 0.058 0.000 1.133 195 V CA -0.416 61.878 62.300 -0.009 0.000 0.919 195 V CB 1.660 33.450 31.823 -0.056 0.000 1.026 195 V HN 1.127 nan 8.190 nan 0.000 0.429 196 A N 3.981 126.846 122.820 0.076 0.000 3.037 196 A HA 0.908 5.228 4.320 -0.000 0.000 0.192 196 A C 0.958 178.631 177.584 0.148 0.000 2.048 196 A CA 0.250 52.371 52.037 0.141 0.000 0.928 196 A CB -0.747 18.320 19.000 0.113 0.000 1.895 196 A HN 2.502 nan 8.150 nan 0.000 0.777 197 G N -1.676 107.217 108.800 0.154 0.000 2.978 197 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 197 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 197 G C -1.465 173.480 174.900 0.075 0.000 1.288 197 G CA 0.039 45.202 45.100 0.104 0.000 1.026 197 G HN 0.621 nan 8.290 nan 0.000 0.587 198 P HA 0.068 nan 4.420 nan 0.000 0.245 198 P C 1.153 178.382 177.300 -0.118 0.000 1.203 198 P CA 0.856 63.774 63.100 -0.304 0.000 0.792 198 P CB 0.162 31.633 31.700 -0.383 0.000 0.997 199 S N -0.276 115.422 115.700 -0.003 0.000 2.624 199 S HA 0.325 4.795 4.470 -0.000 0.000 0.263 199 S C -0.016 174.772 174.600 0.313 0.000 1.287 199 S CA -0.449 57.794 58.200 0.071 0.000 0.990 199 S CB 0.021 63.236 63.200 0.026 0.000 0.950 199 S HN -0.173 nan 8.310 nan 0.000 0.561 200 F N 0.668 120.583 119.950 -0.059 0.000 2.403 200 F HA 0.494 5.021 4.527 0.000 0.000 0.326 200 F C 0.806 176.586 175.800 -0.034 0.000 1.081 200 F CA -1.628 56.347 58.000 -0.042 0.000 1.041 200 F CB 0.220 39.201 39.000 -0.032 0.000 1.234 200 F HN 0.567 nan 8.300 nan 0.000 0.503 201 E N 0.125 120.362 120.200 0.062 0.000 2.442 201 E HA 0.170 4.520 4.350 -0.000 0.000 0.262 201 E C 0.272 176.885 176.600 0.022 0.000 1.004 201 E CA 0.036 56.440 56.400 0.007 0.000 0.928 201 E CB 0.106 29.767 29.700 -0.064 0.000 0.937 201 E HN 0.582 nan 8.360 nan 0.000 0.446 202 T N -1.537 113.023 114.554 0.010 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.000 0.000 0.280 202 T C 1.208 175.879 174.700 -0.048 0.000 0.984 202 T CA -0.816 61.288 62.100 0.007 0.000 0.972 202 T CB 0.763 69.651 68.868 0.033 0.000 1.039 202 T HN 0.133 nan 8.240 nan 0.000 0.530 203 V N 1.203 121.052 119.914 -0.109 0.000 2.594 203 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 203 V C 2.974 178.947 176.094 -0.201 0.000 1.069 203 V CA 2.073 64.211 62.300 -0.270 0.000 1.082 203 V CB -1.559 29.851 31.823 -0.689 0.000 0.680 203 V HN 1.048 nan 8.190 nan 0.000 0.469 204 A N -0.332 122.454 122.820 -0.057 0.000 1.968 204 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 204 A C 2.163 179.746 177.584 -0.002 0.000 1.169 204 A CA 1.401 53.453 52.037 0.025 0.000 0.638 204 A CB -0.258 18.809 19.000 0.112 0.000 0.812 204 A HN 0.607 nan 8.150 nan 0.000 0.446 205 E N -1.093 119.099 120.200 -0.013 0.000 2.112 205 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 205 E C 1.997 178.569 176.600 -0.047 0.000 0.979 205 E CA 0.816 57.204 56.400 -0.019 0.000 0.814 205 E CB -0.386 29.306 29.700 -0.013 0.000 0.762 205 E HN 0.650 nan 8.360 nan 0.000 0.460 206 C N 1.433 120.692 119.300 -0.069 0.000 2.403 206 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 206 C C 2.503 177.439 174.990 -0.089 0.000 1.248 206 C CA 1.115 60.077 59.018 -0.094 0.000 1.762 206 C CB -0.769 26.904 27.740 -0.112 0.000 2.014 206 C HN 0.311 nan 8.230 nan 0.000 0.486 207 R N 0.109 120.563 120.500 -0.076 0.000 2.193 207 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 207 R C 2.153 178.431 176.300 -0.036 0.000 1.055 207 R CA 1.388 57.454 56.100 -0.057 0.000 0.995 207 R CB -0.298 29.976 30.300 -0.043 0.000 0.893 207 R HN 0.663 nan 8.270 nan 0.000 0.459 208 V N -0.734 119.165 119.914 -0.027 0.000 2.719 208 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 208 V C 1.667 177.748 176.094 -0.023 0.000 1.065 208 V CA 1.218 63.510 62.300 -0.013 0.000 1.086 208 V CB -0.186 31.638 31.823 0.002 0.000 0.700 208 V HN 0.053 nan 8.190 nan 0.000 0.467 209 L N 1.667 122.863 121.223 -0.045 0.000 2.027 209 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 209 L C 2.949 179.775 176.870 -0.074 0.000 1.074 209 L CA 2.657 57.458 54.840 -0.065 0.000 0.745 209 L CB -1.599 40.400 42.059 -0.101 0.000 0.898 209 L HN 0.753 nan 8.230 nan 0.000 0.433 210 Q N -0.354 119.398 119.800 -0.081 0.000 2.030 210 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 210 Q C 2.024 177.992 176.000 -0.053 0.000 0.986 210 Q CA 1.747 57.500 55.803 -0.084 0.000 0.843 210 Q CB -0.479 28.209 28.738 -0.083 0.000 0.904 210 Q HN 0.358 nan 8.270 nan 0.000 0.420 211 K N 0.138 120.517 120.400 -0.035 0.000 2.044 211 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 211 K C 1.928 178.525 176.600 -0.006 0.000 1.049 211 K CA 1.436 57.713 56.287 -0.017 0.000 0.927 211 K CB -0.176 32.319 32.500 -0.008 0.000 0.713 211 K HN 0.134 nan 8.250 nan 0.000 0.443 212 L N -0.431 120.791 121.223 -0.001 0.000 2.450 212 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 212 L C 1.537 178.416 176.870 0.015 0.000 1.149 212 L CA 1.861 56.714 54.840 0.021 0.000 0.816 212 L CB -0.608 41.474 42.059 0.040 0.000 0.932 212 L HN 0.586 nan 8.230 nan 0.000 0.449 213 G N -2.377 106.416 108.800 -0.011 0.000 2.201 213 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 213 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 213 G C 0.573 175.449 174.900 -0.041 0.000 0.994 213 G CA 0.006 45.096 45.100 -0.017 0.000 0.644 213 G HN 0.658 nan 8.290 nan 0.000 0.508 214 A N 0.264 123.047 122.820 -0.062 0.000 2.445 214 A HA 0.549 4.869 4.320 -0.000 0.000 0.242 214 A C 1.024 178.507 177.584 -0.168 0.000 1.075 214 A CA 0.983 52.958 52.037 -0.104 0.000 0.777 214 A CB 0.309 19.230 19.000 -0.133 0.000 1.013 214 A HN 0.208 nan 8.150 nan 0.000 0.493 215 D N 0.171 120.450 120.400 -0.202 0.000 2.422 215 D HA 0.319 4.959 4.640 -0.000 0.000 0.218 215 D C 0.458 176.440 176.300 -0.531 0.000 1.047 215 D CA 1.284 55.047 54.000 -0.395 0.000 0.885 215 D CB 0.537 41.162 40.800 -0.292 0.000 1.035 215 D HN 0.665 nan 8.370 nan 0.000 0.502 216 A N 0.756 123.395 122.820 -0.302 0.000 2.449 216 A HA 0.551 4.871 4.320 -0.000 0.000 0.302 216 A C -1.224 176.133 177.584 -0.377 0.000 1.048 216 A CA -0.613 51.273 52.037 -0.251 0.000 0.708 216 A CB 2.482 21.471 19.000 -0.018 0.000 1.274 216 A HN -0.063 nan 8.150 nan 0.000 0.410 217 V N 2.208 121.909 119.914 -0.355 0.000 2.378 217 V HA 0.823 4.943 4.120 -0.000 0.000 0.288 217 V C 0.224 176.090 176.094 -0.381 0.000 1.016 217 V CA 0.752 62.802 62.300 -0.417 0.000 0.840 217 V CB 0.932 32.582 31.823 -0.288 0.000 0.994 217 V HN 1.545 nan 8.190 nan 0.000 0.431 218 G N 4.800 113.310 108.800 -0.483 0.000 2.818 218 G HA2 0.596 4.556 3.960 -0.000 0.000 0.286 218 G HA3 0.596 4.556 3.960 -0.000 0.000 0.286 218 G C -0.522 174.442 174.900 0.107 0.000 1.364 218 G CA -0.811 44.267 45.100 -0.037 0.000 0.938 218 G HN 0.666 nan 8.290 nan 0.000 0.490 219 M N 1.200 120.962 119.600 0.270 0.000 2.685 219 M HA 0.321 4.801 4.480 -0.000 0.000 0.355 219 M C 0.266 176.753 176.300 0.313 0.000 1.197 219 M CA -0.298 55.186 55.300 0.307 0.000 0.947 219 M CB 0.545 33.419 32.600 0.458 0.000 1.346 219 M HN 0.608 nan 8.290 nan 0.000 0.516 220 S N -3.087 112.766 115.700 0.256 0.000 3.047 220 S HA 0.589 5.059 4.470 -0.000 0.000 0.308 220 S C 0.433 175.016 174.600 -0.028 0.000 1.245 220 S CA 0.098 58.336 58.200 0.063 0.000 1.109 220 S CB 1.456 64.608 63.200 -0.080 0.000 1.417 220 S HN 0.188 nan 8.310 nan 0.000 0.555 221 T N 0.437 114.904 114.554 -0.145 0.000 13.275 221 T HA -0.286 4.064 4.350 -0.000 0.000 0.419 221 T C 1.417 176.018 174.700 -0.165 0.000 1.444 221 T CA 1.931 63.906 62.100 -0.208 0.000 2.363 221 T CB -2.241 66.380 68.868 -0.411 0.000 2.804 221 T HN 1.238 nan 8.240 nan 0.000 0.610 222 V N 3.040 122.858 119.914 -0.159 0.000 2.313 222 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 222 V C -0.287 175.690 176.094 -0.195 0.000 1.070 222 V CA 2.982 65.149 62.300 -0.220 0.000 1.057 222 V CB -1.656 29.989 31.823 -0.296 0.000 0.653 222 V HN 0.464 nan 8.190 nan 0.000 0.450 223 P HA -0.084 nan 4.420 nan 0.000 0.217 223 P C 1.566 178.793 177.300 -0.122 0.000 1.151 223 P CA 1.177 64.205 63.100 -0.121 0.000 0.828 223 P CB 0.029 31.669 31.700 -0.100 0.000 0.788 224 E N -0.846 119.274 120.200 -0.132 0.000 2.072 224 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 224 E C 1.970 178.498 176.600 -0.120 0.000 0.985 224 E CA 0.892 57.211 56.400 -0.135 0.000 0.801 224 E CB -0.997 28.619 29.700 -0.141 0.000 0.750 224 E HN -0.023 nan 8.360 nan 0.000 0.452 225 V N 1.399 121.245 119.914 -0.113 0.000 2.295 225 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 225 V C 2.126 178.163 176.094 -0.095 0.000 1.049 225 V CA 1.348 63.571 62.300 -0.127 0.000 1.024 225 V CB -0.464 31.290 31.823 -0.115 0.000 0.648 225 V HN 0.295 nan 8.190 nan 0.000 0.447 226 I N 0.849 121.383 120.570 -0.060 0.000 2.099 226 I HA -0.201 3.969 4.170 -0.000 0.000 0.239 226 I C 2.686 178.774 176.117 -0.048 0.000 1.066 226 I CA 2.317 63.597 61.300 -0.034 0.000 1.324 226 I CB -1.408 36.564 38.000 -0.047 0.000 1.037 226 I HN 0.427 nan 8.210 nan 0.000 0.401 227 V N 0.171 120.032 119.914 -0.088 0.000 3.141 227 V HA 0.033 4.153 4.120 -0.000 0.000 0.265 227 V C 2.446 178.487 176.094 -0.088 0.000 1.126 227 V CA 1.344 63.584 62.300 -0.100 0.000 1.141 227 V CB -0.585 31.136 31.823 -0.170 0.000 0.743 227 V HN 0.302 nan 8.190 nan 0.000 0.492 228 A N 0.991 123.757 122.820 -0.091 0.000 1.855 228 A HA 0.018 4.338 4.320 -0.000 0.000 0.213 228 A C 2.330 179.870 177.584 -0.073 0.000 1.195 228 A CA 1.186 53.170 52.037 -0.087 0.000 0.610 228 A CB -0.552 18.397 19.000 -0.084 0.000 0.837 228 A HN 0.453 nan 8.150 nan 0.000 0.444 229 R N -0.286 120.176 120.500 -0.064 0.000 2.105 229 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 229 R C 2.078 178.371 176.300 -0.012 0.000 1.135 229 R CA 1.645 57.716 56.100 -0.049 0.000 0.967 229 R CB -1.358 28.912 30.300 -0.050 0.000 0.861 229 R HN 0.846 nan 8.270 nan 0.000 0.442 230 H N -0.213 118.800 119.070 -0.096 0.000 2.422 230 H HA -0.107 4.449 4.556 0.000 0.000 0.298 230 H C 1.318 176.581 175.328 -0.108 0.000 1.098 230 H CA 1.660 57.655 56.048 -0.088 0.000 1.315 230 H CB 0.315 30.017 29.762 -0.100 0.000 1.382 230 H HN 0.163 nan 8.280 nan 0.000 0.523 231 C N -0.506 118.667 119.300 -0.212 0.000 2.563 231 C HA 0.235 4.695 4.460 -0.000 0.000 0.268 231 C C 2.032 176.867 174.990 -0.257 0.000 1.365 231 C CA 0.763 59.557 59.018 -0.374 0.000 1.754 231 C CB 0.005 27.448 27.740 -0.496 0.000 1.932 231 C HN 0.897 nan 8.230 nan 0.000 0.536 232 G N -0.279 108.436 108.800 -0.141 0.000 2.218 232 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 232 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 232 G C -0.066 174.817 174.900 -0.029 0.000 0.994 232 G CA -0.379 44.679 45.100 -0.070 0.000 0.637 232 G HN 0.298 nan 8.290 nan 0.000 0.505 233 L N 1.873 123.079 121.223 -0.028 0.000 2.615 233 L HA 0.220 4.560 4.340 -0.000 0.000 0.284 233 L C 1.432 178.302 176.870 0.000 0.000 1.237 233 L CA 0.767 55.612 54.840 0.008 0.000 0.905 233 L CB 0.236 42.297 42.059 0.005 0.000 1.149 233 L HN 0.567 nan 8.230 nan 0.000 0.499 234 R N 3.110 123.628 120.500 0.030 0.000 2.543 234 R HA 0.534 4.874 4.340 -0.000 0.000 0.277 234 R C -1.375 174.959 176.300 0.055 0.000 1.074 234 R CA -0.416 55.710 56.100 0.045 0.000 1.076 234 R CB 0.687 31.032 30.300 0.076 0.000 0.993 234 R HN 0.403 nan 8.270 nan 0.000 0.459 235 V N 5.438 125.382 119.914 0.050 0.000 2.808 235 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 235 V C -0.978 175.208 176.094 0.154 0.000 1.099 235 V CA -0.724 61.587 62.300 0.020 0.000 0.920 235 V CB 1.427 33.164 31.823 -0.144 0.000 1.014 235 V HN 0.812 nan 8.190 nan 0.000 0.425 236 F N 1.361 121.310 119.950 -0.003 0.000 2.631 236 F HA 1.031 5.558 4.527 0.000 0.000 0.308 236 F C -0.107 175.660 175.800 -0.056 0.000 1.097 236 F CA -0.534 57.469 58.000 0.004 0.000 0.952 236 F CB 2.081 41.057 39.000 -0.040 0.000 1.307 236 F HN 0.778 nan 8.300 nan 0.000 0.450 237 G N 1.296 109.962 108.800 -0.223 0.000 2.677 237 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 237 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 237 G C -2.314 172.158 174.900 -0.714 0.000 1.435 237 G CA -0.926 43.934 45.100 -0.401 0.000 0.826 237 G HN 0.637 nan 8.290 nan 0.000 0.491 238 F N -0.346 119.608 119.950 0.007 0.000 2.671 238 F HA 0.850 5.377 4.527 -0.000 0.000 0.373 238 F C 0.684 176.498 175.800 0.022 0.000 1.122 238 F CA -0.919 57.111 58.000 0.050 0.000 1.082 238 F CB 2.511 41.581 39.000 0.116 0.000 1.399 238 F HN 0.476 nan 8.300 nan 0.000 0.509 239 S N 1.161 116.994 115.700 0.222 0.000 2.653 239 S HA 0.371 4.841 4.470 -0.000 0.000 0.268 239 S C -1.848 172.860 174.600 0.180 0.000 1.153 239 S CA -0.535 57.777 58.200 0.186 0.000 1.036 239 S CB 0.594 63.927 63.200 0.222 0.000 1.103 239 S HN 0.561 nan 8.310 nan 0.000 0.466 240 L N 6.111 127.430 121.223 0.159 0.000 2.433 240 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 240 L C -0.606 176.337 176.870 0.120 0.000 1.120 240 L CA -0.034 54.878 54.840 0.120 0.000 0.879 240 L CB -0.182 41.941 42.059 0.107 0.000 1.232 240 L HN 0.654 nan 8.230 nan 0.000 0.454 241 I N 4.924 125.567 120.570 0.122 0.000 2.577 241 I HA -0.046 4.124 4.170 -0.000 0.000 0.299 241 I C 1.703 177.879 176.117 0.098 0.000 1.157 241 I CA 0.710 62.094 61.300 0.141 0.000 1.418 241 I CB -0.285 37.850 38.000 0.226 0.000 1.467 241 I HN 0.756 nan 8.210 nan 0.000 0.624 242 T N 2.046 116.651 114.554 0.086 0.000 3.035 242 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 242 T C 0.647 175.386 174.700 0.065 0.000 1.109 242 T CA 0.352 62.495 62.100 0.071 0.000 1.119 242 T CB -0.487 68.426 68.868 0.075 0.000 0.900 242 T HN 0.667 nan 8.240 nan 0.000 0.503 243 N N -0.821 117.915 118.700 0.061 0.000 3.227 243 N HA 0.213 4.953 4.740 -0.000 0.000 0.241 243 N C -2.057 173.474 175.510 0.035 0.000 1.480 243 N CA -1.030 52.051 53.050 0.052 0.000 0.886 243 N CB 1.178 39.705 38.487 0.066 0.000 1.406 243 N HN -0.183 nan 8.380 nan 0.000 0.514 244 K N 1.546 121.961 120.400 0.025 0.000 2.293 244 K HA 0.264 4.584 4.320 -0.000 0.000 0.267 244 K C -0.093 176.493 176.600 -0.022 0.000 1.010 244 K CA -0.563 55.725 56.287 0.002 0.000 0.875 244 K CB 1.844 34.352 32.500 0.013 0.000 1.106 244 K HN 0.524 nan 8.250 nan 0.000 0.450 245 V N 1.684 121.563 119.914 -0.060 0.000 2.479 245 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 245 V C 0.683 176.734 176.094 -0.072 0.000 1.031 245 V CA -0.644 61.613 62.300 -0.072 0.000 1.038 245 V CB -0.153 31.601 31.823 -0.114 0.000 0.981 245 V HN 0.465 nan 8.190 nan 0.000 0.478 246 I N 5.579 126.113 120.570 -0.060 0.000 2.849 246 I HA -0.003 4.167 4.170 -0.000 0.000 0.288 246 I C 0.947 176.986 176.117 -0.130 0.000 1.156 246 I CA 0.658 61.911 61.300 -0.079 0.000 1.394 246 I CB -0.302 37.656 38.000 -0.071 0.000 1.462 246 I HN 0.873 nan 8.210 nan 0.000 0.587 247 M N 4.715 124.240 119.600 -0.124 0.000 2.502 247 M HA 0.037 4.517 4.480 -0.000 0.000 0.243 247 M C 0.504 176.694 176.300 -0.183 0.000 1.130 247 M CA 0.349 55.561 55.300 -0.146 0.000 1.055 247 M CB 0.092 32.630 32.600 -0.103 0.000 1.457 247 M HN 0.551 nan 8.290 nan 0.000 0.488 248 D N -1.163 119.134 120.400 -0.170 0.000 2.192 248 D HA 0.023 4.663 4.640 -0.000 0.000 0.246 248 D C -0.142 176.039 176.300 -0.197 0.000 1.042 248 D CA -0.474 53.441 54.000 -0.142 0.000 0.847 248 D CB 0.785 41.554 40.800 -0.052 0.000 1.186 248 D HN 0.099 nan 8.370 nan 0.000 0.461 249 Y N 0.733 121.034 120.300 0.001 0.000 2.509 249 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 249 Y C 1.974 177.876 175.900 0.004 0.000 1.133 249 Y CA 0.651 58.752 58.100 0.002 0.000 1.283 249 Y CB 0.014 38.475 38.460 0.001 0.000 1.001 249 Y HN 0.420 nan 8.280 nan 0.000 0.555 250 E N -0.488 119.774 120.200 0.103 0.000 2.331 250 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 250 E C 1.949 178.580 176.600 0.052 0.000 1.008 250 E CA 0.838 57.280 56.400 0.070 0.000 0.843 250 E CB -0.573 29.151 29.700 0.041 0.000 0.761 250 E HN 0.318 nan 8.360 nan 0.000 0.507 251 S N 0.186 115.905 115.700 0.031 0.000 4.135 251 S HA -0.352 4.118 4.470 -0.000 0.000 0.538 251 S C 0.894 175.504 174.600 0.017 0.000 1.060 251 S CA 1.816 60.023 58.200 0.012 0.000 3.492 251 S CB -0.987 62.236 63.200 0.038 0.000 2.226 251 S HN 0.447 nan 8.310 nan 0.000 0.457 252 L N 2.034 123.274 121.223 0.029 0.000 4.458 252 L HA -0.125 4.215 4.340 -0.000 0.000 0.497 252 L C 0.113 176.993 176.870 0.017 0.000 1.004 252 L CA 2.503 57.357 54.840 0.023 0.000 0.631 252 L CB -1.739 40.334 42.059 0.024 0.000 1.545 252 L HN 0.599 nan 8.230 nan 0.000 0.725 253 E N 0.405 120.614 120.200 0.016 0.000 2.442 253 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 253 E C -1.343 175.270 176.600 0.021 0.000 1.082 253 E CA -1.041 55.369 56.400 0.016 0.000 0.861 253 E CB 1.512 31.220 29.700 0.013 0.000 1.462 253 E HN 0.223 nan 8.360 nan 0.000 0.458 254 K N -0.301 120.116 120.400 0.028 0.000 2.589 254 K HA 0.540 4.860 4.320 -0.000 0.000 0.265 254 K C -1.208 175.432 176.600 0.066 0.000 0.935 254 K CA 0.129 56.443 56.287 0.045 0.000 0.850 254 K CB 1.646 34.166 32.500 0.033 0.000 1.372 254 K HN 0.426 nan 8.250 nan 0.000 0.420 255 A N 2.335 125.224 122.820 0.116 0.000 2.348 255 A HA 0.076 4.396 4.320 -0.000 0.000 0.224 255 A C 0.128 177.879 177.584 0.279 0.000 1.227 255 A CA 0.235 52.368 52.037 0.160 0.000 0.885 255 A CB -0.873 18.209 19.000 0.136 0.000 0.933 255 A HN 0.841 nan 8.150 nan 0.000 0.506 256 N N -0.448 118.371 118.700 0.197 0.000 2.024 256 N HA -0.235 4.505 4.740 -0.000 0.000 0.282 256 N C 0.645 176.237 175.510 0.138 0.000 1.234 256 N CA 1.257 54.325 53.050 0.029 0.000 0.817 256 N CB -0.107 38.327 38.487 -0.088 0.000 1.051 256 N HN 0.548 nan 8.380 nan 0.000 0.478 257 H N 0.791 119.820 119.070 -0.068 0.000 2.352 257 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 257 H C 1.098 176.443 175.328 0.029 0.000 1.097 257 H CA 2.056 58.154 56.048 0.083 0.000 1.311 257 H CB 0.192 29.964 29.762 0.017 0.000 1.377 257 H HN 0.692 nan 8.280 nan 0.000 0.504 258 E N 0.771 121.045 120.200 0.125 0.000 2.130 258 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 258 E C 1.796 178.364 176.600 -0.054 0.000 0.998 258 E CA 1.248 57.680 56.400 0.054 0.000 0.806 258 E CB -0.445 29.292 29.700 0.062 0.000 0.738 258 E HN 0.766 nan 8.360 nan 0.000 0.459 259 E N 2.347 122.535 120.200 -0.019 0.000 2.405 259 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 259 E C 1.626 178.212 176.600 -0.024 0.000 1.149 259 E CA -0.004 56.390 56.400 -0.009 0.000 0.933 259 E CB -0.365 29.348 29.700 0.022 0.000 1.028 259 E HN 0.072 nan 8.360 nan 0.000 0.487 260 V N 1.113 120.965 119.914 -0.104 0.000 2.277 260 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 260 V C 2.051 178.120 176.094 -0.042 0.000 1.067 260 V CA 2.116 64.346 62.300 -0.116 0.000 1.047 260 V CB -0.386 31.277 31.823 -0.267 0.000 0.649 260 V HN 0.476 nan 8.190 nan 0.000 0.447 261 L N -0.660 120.539 121.223 -0.039 0.000 2.974 261 L HA -0.455 3.885 4.340 -0.000 0.000 0.209 261 L C 2.516 179.388 176.870 0.003 0.000 3.092 261 L CA 3.729 58.562 54.840 -0.012 0.000 0.654 261 L CB -2.626 39.432 42.059 -0.001 0.000 2.281 261 L HN 0.576 nan 8.230 nan 0.000 0.388 262 A N -0.429 122.399 122.820 0.013 0.000 1.894 262 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 262 A C 2.169 179.770 177.584 0.028 0.000 1.237 262 A CA 3.598 55.650 52.037 0.025 0.000 0.660 262 A CB -1.004 18.017 19.000 0.035 0.000 0.835 262 A HN 0.815 nan 8.150 nan 0.000 0.461 263 A N -1.364 121.472 122.820 0.025 0.000 2.277 263 A HA 0.287 4.607 4.320 -0.000 0.000 0.208 263 A C 1.811 179.411 177.584 0.026 0.000 1.202 263 A CA 1.592 53.649 52.037 0.033 0.000 0.762 263 A CB -0.929 18.094 19.000 0.038 0.000 0.770 263 A HN 0.947 nan 8.150 nan 0.000 0.487 264 G N -1.240 107.571 108.800 0.017 0.000 2.759 264 G HA2 0.225 4.185 3.960 -0.000 0.000 0.208 264 G HA3 0.225 4.185 3.960 -0.000 0.000 0.208 264 G C 0.778 175.691 174.900 0.021 0.000 1.076 264 G CA 0.187 45.296 45.100 0.016 0.000 0.789 264 G HN 0.395 nan 8.290 nan 0.000 0.546 265 K N 1.391 121.804 120.400 0.022 0.000 2.159 265 K HA 0.043 4.362 4.320 -0.000 0.000 0.242 265 K C 1.899 178.516 176.600 0.030 0.000 1.043 265 K CA 0.035 56.337 56.287 0.024 0.000 0.856 265 K CB 0.281 32.796 32.500 0.025 0.000 1.072 265 K HN 0.241 nan 8.250 nan 0.000 0.514 266 Q N 0.567 120.384 119.800 0.028 0.000 2.541 266 Q HA -0.039 4.301 4.340 -0.000 0.000 0.215 266 Q C 1.224 177.250 176.000 0.043 0.000 0.977 266 Q CA 0.975 56.797 55.803 0.032 0.000 0.934 266 Q CB -0.200 28.552 28.738 0.024 0.000 0.988 266 Q HN 0.533 nan 8.270 nan 0.000 0.521 267 A N 2.154 125.001 122.820 0.045 0.000 1.841 267 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 267 A C 2.490 180.112 177.584 0.063 0.000 1.195 267 A CA 1.737 53.807 52.037 0.055 0.000 0.611 267 A CB -1.030 17.999 19.000 0.048 0.000 0.835 267 A HN 0.493 nan 8.150 nan 0.000 0.443 268 A N -1.097 121.756 122.820 0.055 0.000 1.873 268 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 268 A C 2.174 179.796 177.584 0.063 0.000 1.193 268 A CA 2.494 54.567 52.037 0.060 0.000 0.629 268 A CB -0.743 18.287 19.000 0.050 0.000 0.826 268 A HN 0.542 nan 8.150 nan 0.000 0.447 269 Q N -0.122 119.710 119.800 0.054 0.000 2.096 269 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 269 Q C 1.997 178.040 176.000 0.071 0.000 0.982 269 Q CA 2.460 58.295 55.803 0.053 0.000 0.850 269 Q CB -0.271 28.491 28.738 0.040 0.000 0.901 269 Q HN 0.618 nan 8.270 nan 0.000 0.422 270 K N 0.198 120.647 120.400 0.081 0.000 1.969 270 K HA -0.171 4.149 4.320 -0.000 0.000 0.216 270 K C 1.897 178.600 176.600 0.171 0.000 1.048 270 K CA 1.842 58.196 56.287 0.113 0.000 0.948 270 K CB -1.096 31.479 32.500 0.125 0.000 0.726 270 K HN 0.324 nan 8.250 nan 0.000 0.442 271 L N 0.895 122.210 121.223 0.153 0.000 2.189 271 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 271 L C 1.849 178.803 176.870 0.141 0.000 1.097 271 L CA 1.720 56.662 54.840 0.169 0.000 0.764 271 L CB -0.265 41.858 42.059 0.108 0.000 0.900 271 L HN 0.389 nan 8.230 nan 0.000 0.436 272 E N -0.519 119.745 120.200 0.105 0.000 2.001 272 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 272 E C 2.150 178.797 176.600 0.078 0.000 0.994 272 E CA 1.580 58.023 56.400 0.071 0.000 0.815 272 E CB -0.345 29.389 29.700 0.057 0.000 0.770 272 E HN 0.689 nan 8.360 nan 0.000 0.453 273 Q N 0.528 120.387 119.800 0.098 0.000 2.152 273 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 273 Q C 2.194 178.282 176.000 0.147 0.000 0.985 273 Q CA 1.332 57.192 55.803 0.096 0.000 0.863 273 Q CB -0.615 28.171 28.738 0.080 0.000 0.904 273 Q HN 0.246 nan 8.270 nan 0.000 0.422 274 F N 2.617 122.576 119.950 0.015 0.000 2.046 274 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 274 F C 2.256 178.029 175.800 -0.044 0.000 1.123 274 F CA 1.182 59.192 58.000 0.016 0.000 1.199 274 F CB -0.688 38.334 39.000 0.036 0.000 0.972 274 F HN -0.125 nan 8.300 nan 0.000 0.474 275 V N -0.677 119.118 119.914 -0.200 0.000 2.469 275 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 275 V C 2.687 178.729 176.094 -0.086 0.000 1.064 275 V CA 2.042 64.196 62.300 -0.244 0.000 1.066 275 V CB -1.067 30.683 31.823 -0.121 0.000 0.667 275 V HN 0.498 nan 8.190 nan 0.000 0.461 276 S N -0.927 114.759 115.700 -0.023 0.000 2.428 276 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 276 S C 1.792 176.399 174.600 0.012 0.000 1.014 276 S CA 0.913 59.119 58.200 0.010 0.000 0.957 276 S CB -0.241 62.977 63.200 0.030 0.000 0.784 276 S HN 0.546 nan 8.310 nan 0.000 0.499 277 I N 1.056 121.628 120.570 0.003 0.000 2.193 277 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 277 I C 2.043 178.151 176.117 -0.014 0.000 1.084 277 I CA 0.935 62.244 61.300 0.015 0.000 1.365 277 I CB -0.427 37.608 38.000 0.058 0.000 1.064 277 I HN 0.238 nan 8.210 nan 0.000 0.410 278 L N 0.172 121.343 121.223 -0.086 0.000 2.283 278 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 278 L C 2.670 179.544 176.870 0.006 0.000 1.104 278 L CA 0.915 55.706 54.840 -0.083 0.000 0.772 278 L CB -0.523 41.454 42.059 -0.136 0.000 0.899 278 L HN 0.359 nan 8.230 nan 0.000 0.439 279 M N -0.702 118.921 119.600 0.038 0.000 2.108 279 M HA -0.256 4.224 4.480 -0.000 0.000 0.257 279 M C 2.559 178.887 176.300 0.047 0.000 1.071 279 M CA 2.201 57.539 55.300 0.064 0.000 1.093 279 M CB -1.375 31.262 32.600 0.062 0.000 1.345 279 M HN 0.368 nan 8.290 nan 0.000 0.403 280 A N -0.710 122.127 122.820 0.028 0.000 2.019 280 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 280 A C 2.289 179.879 177.584 0.009 0.000 1.164 280 A CA 1.881 53.930 52.037 0.021 0.000 0.644 280 A CB -0.614 18.396 19.000 0.016 0.000 0.805 280 A HN 0.534 nan 8.150 nan 0.000 0.449 281 S N -0.718 114.976 115.700 -0.009 0.000 2.593 281 S HA 0.277 4.747 4.470 -0.000 0.000 0.217 281 S C 0.476 175.049 174.600 -0.045 0.000 0.966 281 S CA -0.200 57.978 58.200 -0.036 0.000 0.914 281 S CB -0.214 62.943 63.200 -0.072 0.000 0.776 281 S HN 0.471 nan 8.310 nan 0.000 0.523 282 I N 2.965 123.533 120.570 -0.003 0.000 2.395 282 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 282 I C -2.549 173.586 176.117 0.029 0.000 1.023 282 I CA -2.581 58.736 61.300 0.028 0.000 1.350 282 I CB 1.088 39.152 38.000 0.107 0.000 1.409 282 I HN -0.174 nan 8.210 nan 0.000 0.507 283 P HA 0.054 nan 4.420 nan 0.000 0.264 283 P C -0.443 176.878 177.300 0.036 0.000 1.229 283 P CA -0.072 63.043 63.100 0.025 0.000 0.780 283 P CB 0.284 31.997 31.700 0.023 0.000 0.808 284 L N 7.633 128.877 121.223 0.034 0.000 2.500 284 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 284 L C -0.809 176.082 176.870 0.035 0.000 1.149 284 L CA -1.559 53.304 54.840 0.039 0.000 0.897 284 L CB 0.771 42.851 42.059 0.035 0.000 1.178 284 L HN 0.370 nan 8.230 nan 0.000 0.473 285 P HA -0.243 nan 4.420 nan 0.000 0.218 285 P C 0.605 177.922 177.300 0.028 0.000 1.152 285 P CA 1.374 64.494 63.100 0.034 0.000 0.857 285 P CB 0.244 31.966 31.700 0.038 0.000 0.787 286 D N 0.392 120.810 120.400 0.029 0.000 2.092 286 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 286 D C 1.890 178.201 176.300 0.019 0.000 0.994 286 D CA 2.182 56.196 54.000 0.024 0.000 0.828 286 D CB -0.268 40.547 40.800 0.025 0.000 0.963 286 D HN 0.453 nan 8.370 nan 0.000 0.450 287 K N -1.568 118.844 120.400 0.020 0.000 8.125 287 K HA -0.375 3.945 4.320 -0.000 0.000 0.489 287 K C 1.122 177.729 176.600 0.013 0.000 0.360 287 K CA 2.459 58.755 56.287 0.016 0.000 1.963 287 K CB -1.730 30.779 32.500 0.014 0.000 0.652 287 K HN 0.486 nan 8.250 nan 0.000 0.914 288 A N 0.816 123.642 122.820 0.011 0.000 3.396 288 A HA -0.133 4.187 4.320 -0.000 0.000 0.267 288 A C 0.815 178.403 177.584 0.007 0.000 1.139 288 A CA 2.379 54.421 52.037 0.009 0.000 1.115 288 A CB -2.152 16.853 19.000 0.008 0.000 1.133 288 A HN 2.021 nan 8.150 nan 0.000 0.920 289 S N 0.000 115.705 115.700 0.008 0.000 2.498 289 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 289 S CA 0.000 58.204 58.200 0.007 0.000 1.107 289 S CB 0.000 63.203 63.200 0.006 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517