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 1v41_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 0.000 176.420 176.600 -0.300 0.000 1.382 2 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 2 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 3 N N 0.635 118.953 118.700 -0.637 0.000 2.035 3 N HA -0.218 4.522 4.740 -0.001 0.000 0.256 3 N C 1.244 175.720 175.510 -1.724 0.000 1.238 3 N CA 3.022 55.447 53.050 -1.042 0.000 0.856 3 N CB -0.149 37.729 38.487 -1.016 0.000 1.044 3 N HN 0.829 nan 8.380 nan 0.000 0.480 4 G N 0.097 108.115 108.800 -1.304 0.000 2.855 4 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.231 4 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.231 4 G C -0.020 174.417 174.900 -0.772 0.000 1.242 4 G CA 1.182 45.559 45.100 -1.204 0.000 0.789 4 G HN 0.636 nan 8.290 nan 0.000 0.517 5 Y N 1.783 121.808 120.300 -0.458 0.000 2.488 5 Y HA 0.635 5.185 4.550 -0.001 0.000 0.325 5 Y C 1.058 176.865 175.900 -0.155 0.000 1.204 5 Y CA 0.045 57.960 58.100 -0.309 0.000 1.229 5 Y CB 1.897 40.064 38.460 -0.487 0.000 1.274 5 Y HN 0.450 nan 8.280 nan 0.000 0.493 6 T N -3.362 111.265 114.554 0.121 0.000 2.838 6 T HA 0.204 4.553 4.350 -0.001 0.000 0.292 6 T C 0.210 175.163 174.700 0.421 0.000 1.113 6 T CA -0.708 61.537 62.100 0.242 0.000 1.008 6 T CB 0.880 69.832 68.868 0.140 0.000 1.259 6 T HN 0.593 nan 8.240 nan 0.000 0.520 7 Y N 0.749 121.267 120.300 0.364 0.000 2.128 7 Y HA -0.118 4.431 4.550 -0.001 0.000 0.284 7 Y C 2.626 178.702 175.900 0.293 0.000 1.154 7 Y CA 1.987 60.326 58.100 0.399 0.000 1.149 7 Y CB -0.082 38.474 38.460 0.160 0.000 0.976 7 Y HN 0.743 nan 8.280 nan 0.000 0.505 8 E N -0.096 120.309 120.200 0.342 0.000 2.209 8 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 8 E C 1.574 178.260 176.600 0.142 0.000 0.993 8 E CA 1.282 57.811 56.400 0.215 0.000 0.819 8 E CB -0.132 29.667 29.700 0.165 0.000 0.745 8 E HN 0.607 nan 8.360 nan 0.000 0.477 9 D N -0.212 120.264 120.400 0.126 0.000 2.097 9 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 9 D C 1.703 178.029 176.300 0.044 0.000 0.989 9 D CA 1.122 55.154 54.000 0.052 0.000 0.827 9 D CB -0.322 40.481 40.800 0.005 0.000 0.966 9 D HN 0.318 nan 8.370 nan 0.000 0.456 10 Y N 0.753 121.097 120.300 0.074 0.000 2.395 10 Y HA 0.012 4.561 4.550 -0.001 0.000 0.293 10 Y C 2.322 178.161 175.900 -0.102 0.000 1.123 10 Y CA 0.562 58.633 58.100 -0.049 0.000 1.227 10 Y CB -0.005 38.410 38.460 -0.075 0.000 1.012 10 Y HN -0.139 nan 8.280 nan 0.000 0.552 11 K N 0.404 120.823 120.400 0.032 0.000 2.167 11 K HA -0.108 4.212 4.320 -0.001 0.000 0.203 11 K C 1.156 177.812 176.600 0.093 0.000 1.052 11 K CA 0.882 57.177 56.287 0.014 0.000 0.956 11 K CB 0.017 32.548 32.500 0.052 0.000 0.735 11 K HN 0.293 nan 8.250 nan 0.000 0.451 12 N N 0.221 118.992 118.700 0.117 0.000 2.250 12 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 12 N C 1.574 177.197 175.510 0.189 0.000 1.017 12 N CA 1.263 54.399 53.050 0.143 0.000 0.866 12 N CB -0.281 38.280 38.487 0.122 0.000 0.985 12 N HN 0.153 nan 8.380 nan 0.000 0.429 13 T N 1.153 115.813 114.554 0.177 0.000 2.737 13 T HA 0.008 4.357 4.350 -0.001 0.000 0.265 13 T C 2.025 176.867 174.700 0.237 0.000 1.038 13 T CA 1.234 63.469 62.100 0.224 0.000 1.144 13 T CB -0.290 68.726 68.868 0.248 0.000 0.866 13 T HN 0.274 nan 8.240 nan 0.000 0.434 14 A N 1.886 124.799 122.820 0.154 0.000 1.865 14 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 14 A C 2.203 179.869 177.584 0.137 0.000 1.191 14 A CA 1.917 54.030 52.037 0.127 0.000 0.623 14 A CB -0.727 18.312 19.000 0.064 0.000 0.826 14 A HN 0.578 nan 8.150 nan 0.000 0.444 15 E N -1.793 118.487 120.200 0.133 0.000 2.058 15 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 15 E C 1.780 178.469 176.600 0.148 0.000 0.997 15 E CA 1.407 57.880 56.400 0.121 0.000 0.801 15 E CB -0.293 29.479 29.700 0.119 0.000 0.746 15 E HN 0.836 nan 8.360 nan 0.000 0.450 16 W N 1.506 122.838 121.300 0.053 0.000 2.338 16 W HA -0.205 4.455 4.660 -0.001 0.000 0.304 16 W C 1.736 178.269 176.519 0.024 0.000 1.212 16 W CA 1.452 58.824 57.345 0.044 0.000 1.264 16 W CB -0.207 29.215 29.460 -0.063 0.000 1.142 16 W HN -0.020 nan 8.180 nan 0.000 0.512 17 L N -0.479 120.817 121.223 0.122 0.000 2.005 17 L HA -0.248 4.092 4.340 -0.001 0.000 0.207 17 L C 2.458 179.214 176.870 -0.189 0.000 1.072 17 L CA 0.800 55.540 54.840 -0.168 0.000 0.744 17 L CB -1.238 40.851 42.059 0.050 0.000 0.895 17 L HN 0.009 nan 8.230 nan 0.000 0.433 18 L N 0.096 121.297 121.223 -0.037 0.000 2.043 18 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 18 L C 2.627 179.454 176.870 -0.071 0.000 1.075 18 L CA 2.147 56.974 54.840 -0.021 0.000 0.752 18 L CB -1.061 41.013 42.059 0.024 0.000 0.891 18 L HN 0.388 nan 8.230 nan 0.000 0.432 19 S N -3.119 112.527 115.700 -0.090 0.000 2.754 19 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 19 S C 1.030 175.437 174.600 -0.322 0.000 0.951 19 S CA 0.199 58.312 58.200 -0.144 0.000 0.954 19 S CB -0.515 62.632 63.200 -0.088 0.000 0.780 19 S HN 0.547 nan 8.310 nan 0.000 0.509 20 H N -0.260 118.573 119.070 -0.395 0.000 3.398 20 H HA 0.407 4.963 4.556 -0.001 0.000 0.260 20 H C -0.104 175.169 175.328 -0.091 0.000 1.189 20 H CA 0.147 55.960 56.048 -0.392 0.000 1.145 20 H CB 1.353 30.555 29.762 -0.934 0.000 1.599 20 H HN 0.394 nan 8.280 nan 0.000 0.615 21 T N -0.432 114.099 114.554 -0.038 0.000 2.933 21 T HA 0.248 4.597 4.350 -0.001 0.000 0.305 21 T C 0.487 175.176 174.700 -0.019 0.000 1.092 21 T CA -0.740 61.363 62.100 0.005 0.000 1.008 21 T CB 1.187 69.962 68.868 -0.155 0.000 1.102 21 T HN 0.367 nan 8.240 nan 0.000 0.469 22 K N 2.064 122.449 120.400 -0.025 0.000 2.296 22 K HA 0.130 4.450 4.320 -0.001 0.000 0.200 22 K C 0.756 177.284 176.600 -0.120 0.000 1.048 22 K CA 0.615 56.830 56.287 -0.121 0.000 0.966 22 K CB -0.125 32.248 32.500 -0.212 0.000 0.754 22 K HN 0.593 nan 8.250 nan 0.000 0.466 23 H N 1.477 120.534 119.070 -0.023 0.000 2.707 23 H HA 0.225 4.781 4.556 -0.001 0.000 0.359 23 H C -0.219 175.153 175.328 0.073 0.000 1.113 23 H CA -0.207 55.859 56.048 0.030 0.000 1.422 23 H CB 0.635 30.404 29.762 0.012 0.000 1.443 23 H HN -0.009 nan 8.280 nan 0.000 0.591 24 R N 2.804 123.435 120.500 0.219 0.000 2.545 24 R HA 0.229 4.569 4.340 -0.001 0.000 0.289 24 R C -2.647 173.755 176.300 0.168 0.000 1.327 24 R CA -1.929 54.274 56.100 0.172 0.000 1.040 24 R CB 1.316 31.684 30.300 0.113 0.000 1.176 24 R HN 0.568 nan 8.270 nan 0.000 0.518 25 P HA 0.056 nan 4.420 nan 0.000 0.268 25 P C -0.062 177.259 177.300 0.036 0.000 1.205 25 P CA -0.032 63.101 63.100 0.055 0.000 0.771 25 P CB 1.621 33.281 31.700 -0.068 0.000 0.858 26 Q N 1.711 121.526 119.800 0.025 0.000 2.462 26 Q HA 0.115 4.455 4.340 -0.001 0.000 0.224 26 Q C -0.162 175.838 176.000 -0.001 0.000 0.911 26 Q CA 0.574 56.398 55.803 0.035 0.000 0.925 26 Q CB 0.641 29.416 28.738 0.063 0.000 1.063 26 Q HN 0.317 nan 8.270 nan 0.000 0.572 27 V N 1.641 121.533 119.914 -0.037 0.000 2.459 27 V HA 0.656 4.776 4.120 -0.001 0.000 0.295 27 V C -0.512 175.457 176.094 -0.209 0.000 1.029 27 V CA -0.612 61.643 62.300 -0.074 0.000 0.874 27 V CB 1.321 33.129 31.823 -0.025 0.000 0.985 27 V HN 0.300 nan 8.190 nan 0.000 0.438 28 A N 6.036 128.699 122.820 -0.261 0.000 2.318 28 A HA 0.893 5.213 4.320 -0.001 0.000 0.324 28 A C -0.714 176.686 177.584 -0.306 0.000 1.170 28 A CA -0.496 51.248 52.037 -0.489 0.000 0.810 28 A CB 0.591 19.199 19.000 -0.654 0.000 1.198 28 A HN 0.783 nan 8.150 nan 0.000 0.484 29 I N 3.535 123.923 120.570 -0.302 0.000 2.411 29 I HA 0.304 4.474 4.170 -0.001 0.000 0.284 29 I C -0.797 175.245 176.117 -0.125 0.000 1.012 29 I CA -0.190 60.998 61.300 -0.188 0.000 1.119 29 I CB 1.540 39.447 38.000 -0.156 0.000 1.261 29 I HN 0.498 nan 8.210 nan 0.000 0.448 30 I N 5.543 126.065 120.570 -0.080 0.000 2.312 30 I HA 0.236 4.405 4.170 -0.001 0.000 0.291 30 I C -0.100 175.991 176.117 -0.044 0.000 1.031 30 I CA -0.316 60.959 61.300 -0.041 0.000 1.293 30 I CB 0.772 38.750 38.000 -0.036 0.000 1.403 30 I HN 0.576 nan 8.210 nan 0.000 0.484 31 C N 5.349 124.634 119.300 -0.024 0.000 2.452 31 C HA 0.587 5.047 4.460 -0.001 0.000 0.379 31 C C 1.239 176.242 174.990 0.022 0.000 1.275 31 C CA -0.663 58.355 59.018 0.001 0.000 2.056 31 C CB 0.130 27.875 27.740 0.007 0.000 2.506 31 C HN 0.920 nan 8.230 nan 0.000 0.560 32 G N 1.791 110.619 108.800 0.047 0.000 2.563 32 G HA2 0.422 4.382 3.960 -0.001 0.000 0.283 32 G HA3 0.422 4.382 3.960 -0.001 0.000 0.283 32 G C -0.244 174.729 174.900 0.121 0.000 1.309 32 G CA -0.338 44.814 45.100 0.086 0.000 1.022 32 G HN 0.797 nan 8.290 nan 0.000 0.501 33 S N -0.598 115.207 115.700 0.175 0.000 2.515 33 S HA 0.396 4.865 4.470 -0.001 0.000 0.285 33 S C 1.375 176.063 174.600 0.146 0.000 1.265 33 S CA 0.813 59.122 58.200 0.181 0.000 1.079 33 S CB 0.624 63.965 63.200 0.234 0.000 0.877 33 S HN 1.915 nan 8.310 nan 0.000 0.493 34 G N 2.394 111.264 108.800 0.118 0.000 2.217 34 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.246 34 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.246 34 G C 0.434 175.381 174.900 0.079 0.000 0.990 34 G CA 0.159 45.316 45.100 0.094 0.000 0.627 34 G HN 0.634 nan 8.290 nan 0.000 0.522 35 L N 1.210 122.480 121.223 0.080 0.000 2.667 35 L HA 0.397 4.737 4.340 -0.001 0.000 0.232 35 L C 2.479 179.377 176.870 0.047 0.000 1.138 35 L CA 0.515 55.394 54.840 0.065 0.000 0.921 35 L CB 0.039 42.141 42.059 0.071 0.000 1.180 35 L HN 0.217 nan 8.230 nan 0.000 0.487 36 G N 0.573 109.401 108.800 0.047 0.000 2.498 36 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.219 36 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.219 36 G C 1.546 176.459 174.900 0.022 0.000 1.119 36 G CA 0.686 45.804 45.100 0.031 0.000 0.766 36 G HN 0.469 nan 8.290 nan 0.000 0.552 37 G N 1.027 109.845 108.800 0.030 0.000 2.450 37 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 37 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 37 G C 1.682 176.594 174.900 0.019 0.000 1.130 37 G CA 0.599 45.714 45.100 0.025 0.000 0.760 37 G HN 0.440 nan 8.290 nan 0.000 0.557 38 L N 1.318 122.552 121.223 0.018 0.000 2.197 38 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 38 L C 3.325 180.195 176.870 -0.000 0.000 1.095 38 L CA 1.861 56.707 54.840 0.010 0.000 0.764 38 L CB -0.522 41.538 42.059 0.003 0.000 0.897 38 L HN 0.490 nan 8.230 nan 0.000 0.436 39 T N -4.240 110.311 114.554 -0.006 0.000 2.803 39 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 39 T C 1.424 176.122 174.700 -0.003 0.000 1.052 39 T CA 1.371 63.462 62.100 -0.015 0.000 1.136 39 T CB -0.440 68.418 68.868 -0.017 0.000 0.864 39 T HN 0.328 nan 8.240 nan 0.000 0.467 40 D N 1.952 122.356 120.400 0.007 0.000 2.182 40 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 40 D C 1.984 178.296 176.300 0.020 0.000 0.986 40 D CA 1.009 55.017 54.000 0.013 0.000 0.847 40 D CB -0.212 40.597 40.800 0.016 0.000 0.942 40 D HN 0.547 nan 8.370 nan 0.000 0.467 41 K N 0.108 120.520 120.400 0.021 0.000 2.515 41 K HA 0.012 4.332 4.320 -0.001 0.000 0.196 41 K C 0.899 177.524 176.600 0.041 0.000 1.038 41 K CA 0.104 56.409 56.287 0.030 0.000 0.967 41 K CB 0.436 32.953 32.500 0.029 0.000 0.780 41 K HN 0.139 nan 8.250 nan 0.000 0.483 42 L N 1.870 123.112 121.223 0.031 0.000 2.436 42 L HA 0.082 4.422 4.340 -0.001 0.000 0.265 42 L C 0.762 177.680 176.870 0.080 0.000 1.168 42 L CA 0.524 55.389 54.840 0.042 0.000 0.815 42 L CB 0.991 43.045 42.059 -0.009 0.000 1.109 42 L HN 0.147 nan 8.230 nan 0.000 0.462 43 T N -0.134 114.512 114.554 0.154 0.000 2.893 43 T HA 0.309 4.659 4.350 -0.001 0.000 0.291 43 T C 0.106 174.993 174.700 0.312 0.000 1.028 43 T CA -0.439 61.781 62.100 0.201 0.000 0.995 43 T CB 1.993 70.983 68.868 0.202 0.000 1.051 43 T HN 0.649 nan 8.240 nan 0.000 0.470 44 Q N -0.165 119.788 119.800 0.254 0.000 2.460 44 Q HA -0.199 4.141 4.340 -0.001 0.000 0.248 44 Q C 0.444 176.584 176.000 0.232 0.000 0.847 44 Q CA 0.569 56.561 55.803 0.314 0.000 1.214 44 Q CB -1.632 27.463 28.738 0.595 0.000 1.523 44 Q HN 1.253 nan 8.270 nan 0.000 0.602 45 A N 0.987 123.851 122.820 0.074 0.000 2.555 45 A HA 0.153 4.473 4.320 -0.001 0.000 0.233 45 A C 0.215 177.746 177.584 -0.087 0.000 1.060 45 A CA 0.876 52.878 52.037 -0.057 0.000 0.759 45 A CB 0.368 19.351 19.000 -0.027 0.000 0.995 45 A HN 0.368 nan 8.150 nan 0.000 0.506 46 Q N 1.397 121.093 119.800 -0.174 0.000 2.294 46 Q HA 0.490 4.830 4.340 -0.001 0.000 0.264 46 Q C -1.567 174.360 176.000 -0.122 0.000 0.992 46 Q CA -0.279 55.393 55.803 -0.218 0.000 0.747 46 Q CB 1.067 29.592 28.738 -0.356 0.000 1.262 46 Q HN 0.735 nan 8.270 nan 0.000 0.452 47 I N 4.430 124.906 120.570 -0.157 0.000 2.301 47 I HA 0.273 4.443 4.170 -0.001 0.000 0.292 47 I C -0.649 175.398 176.117 -0.116 0.000 1.046 47 I CA -0.173 61.094 61.300 -0.053 0.000 1.282 47 I CB 0.252 38.222 38.000 -0.050 0.000 1.409 47 I HN 0.435 nan 8.210 nan 0.000 0.484 48 F N 3.827 123.844 119.950 0.112 0.000 2.425 48 F HA 0.307 4.834 4.527 -0.001 0.000 0.331 48 F C 0.523 176.342 175.800 0.032 0.000 1.085 48 F CA -0.599 57.472 58.000 0.119 0.000 1.028 48 F CB 1.102 40.236 39.000 0.223 0.000 1.177 48 F HN 0.369 nan 8.300 nan 0.000 0.487 49 D N 1.258 121.783 120.400 0.208 0.000 2.225 49 D HA 0.097 4.736 4.640 -0.001 0.000 0.248 49 D C 0.765 177.113 176.300 0.080 0.000 1.096 49 D CA -0.137 53.883 54.000 0.035 0.000 0.863 49 D CB 0.647 41.453 40.800 0.009 0.000 1.156 49 D HN 0.316 nan 8.370 nan 0.000 0.450 50 Y N 1.972 122.228 120.300 -0.072 0.000 2.139 50 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 50 Y C 2.568 178.463 175.900 -0.009 0.000 1.179 50 Y CA 1.053 59.083 58.100 -0.116 0.000 1.161 50 Y CB -1.166 37.403 38.460 0.183 0.000 0.970 50 Y HN 0.382 nan 8.280 nan 0.000 0.511 51 S N -0.022 115.788 115.700 0.182 0.000 2.372 51 S HA -0.268 4.201 4.470 -0.001 0.000 0.227 51 S C 1.879 176.487 174.600 0.013 0.000 1.044 51 S CA 1.787 60.042 58.200 0.091 0.000 1.050 51 S CB -0.395 62.832 63.200 0.044 0.000 0.901 51 S HN 0.584 nan 8.310 nan 0.000 0.447 52 E N 0.534 120.732 120.200 -0.002 0.000 2.077 52 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 52 E C 0.237 176.593 176.600 -0.407 0.000 0.989 52 E CA 0.568 56.918 56.400 -0.082 0.000 0.800 52 E CB -0.299 29.462 29.700 0.102 0.000 0.746 52 E HN 0.512 nan 8.360 nan 0.000 0.452 53 I N 2.303 122.633 120.570 -0.399 0.000 2.517 53 I HA -0.035 4.135 4.170 -0.001 0.000 0.285 53 I C -1.661 174.228 176.117 -0.381 0.000 1.106 53 I CA -1.452 59.471 61.300 -0.629 0.000 1.402 53 I CB 0.315 38.154 38.000 -0.269 0.000 1.399 53 I HN -0.160 nan 8.210 nan 0.000 0.535 54 P HA -0.284 nan 4.420 nan 0.000 0.223 54 P C 0.628 177.869 177.300 -0.099 0.000 1.073 54 P CA 1.849 64.771 63.100 -0.297 0.000 1.008 54 P CB 0.047 31.590 31.700 -0.263 0.000 0.760 55 N N -3.264 115.431 118.700 -0.008 0.000 2.200 55 N HA 0.109 4.849 4.740 -0.001 0.000 0.224 55 N C -0.137 175.228 175.510 -0.242 0.000 1.179 55 N CA -0.154 52.850 53.050 -0.077 0.000 0.877 55 N CB 0.042 38.484 38.487 -0.075 0.000 1.072 55 N HN 0.143 nan 8.380 nan 0.000 0.519 56 F N 2.991 122.856 119.950 -0.140 0.000 2.543 56 F HA 0.158 4.684 4.527 -0.001 0.000 0.375 56 F C -1.689 174.024 175.800 -0.146 0.000 1.075 56 F CA -1.422 56.543 58.000 -0.058 0.000 1.225 56 F CB 0.641 39.703 39.000 0.104 0.000 1.099 56 F HN -0.092 nan 8.300 nan 0.000 0.561 57 P HA 0.011 nan 4.420 nan 0.000 0.265 57 P C -0.776 176.568 177.300 0.073 0.000 1.193 57 P CA 0.030 62.939 63.100 -0.318 0.000 0.765 57 P CB 0.531 31.595 31.700 -1.059 0.000 0.823 58 R N 2.229 122.839 120.500 0.185 0.000 2.532 58 R HA 0.398 4.737 4.340 -0.001 0.000 0.272 58 R C -0.212 176.370 176.300 0.470 0.000 1.032 58 R CA -0.489 55.830 56.100 0.365 0.000 1.089 58 R CB 0.618 31.036 30.300 0.197 0.000 1.098 58 R HN 0.426 nan 8.270 nan 0.000 0.526 59 S N 0.654 116.672 115.700 0.529 0.000 2.572 59 S HA -0.008 4.462 4.470 -0.001 0.000 0.279 59 S C 1.215 175.988 174.600 0.288 0.000 1.341 59 S CA -0.250 58.264 58.200 0.522 0.000 1.043 59 S CB 1.480 64.899 63.200 0.365 0.000 0.887 59 S HN 0.780 nan 8.310 nan 0.000 0.516 60 T N -0.010 114.682 114.554 0.229 0.000 2.896 60 T HA -0.001 4.348 4.350 -0.001 0.000 0.263 60 T C 1.265 176.003 174.700 0.062 0.000 1.050 60 T CA 0.858 62.976 62.100 0.030 0.000 1.140 60 T CB -0.114 68.690 68.868 -0.106 0.000 0.877 60 T HN 0.405 nan 8.240 nan 0.000 0.457 61 V N 0.741 120.721 119.914 0.110 0.000 3.279 61 V HA 0.181 4.301 4.120 -0.001 0.000 0.213 61 V C -0.756 175.416 176.094 0.129 0.000 1.335 61 V CA -0.279 62.081 62.300 0.099 0.000 1.317 61 V CB -0.943 30.929 31.823 0.081 0.000 1.209 61 V HN 0.207 nan 8.190 nan 0.000 0.525 62 P HA -0.079 nan 4.420 nan 0.000 0.206 62 P C 1.423 178.780 177.300 0.096 0.000 1.142 62 P CA 2.411 65.594 63.100 0.139 0.000 0.946 62 P CB -0.458 31.325 31.700 0.138 0.000 0.777 63 G N -1.139 107.658 108.800 -0.004 0.000 5.359 63 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.333 63 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.333 63 G C -0.086 174.588 174.900 -0.377 0.000 1.365 63 G CA 0.801 45.750 45.100 -0.251 0.000 1.008 63 G HN 0.583 nan 8.290 nan 0.000 0.816 64 H N 1.388 120.448 119.070 -0.017 0.000 3.089 64 H HA 0.554 5.110 4.556 -0.001 0.000 0.262 64 H C 0.841 176.158 175.328 -0.019 0.000 1.160 64 H CA 1.068 57.099 56.048 -0.028 0.000 1.482 64 H CB 0.392 30.150 29.762 -0.006 0.000 1.511 64 H HN 1.810 nan 8.280 nan 0.000 0.483 65 A N 2.671 125.486 122.820 -0.009 0.000 4.612 65 A HA 0.185 4.505 4.320 -0.001 0.000 0.169 65 A C 0.764 178.310 177.584 -0.064 0.000 1.181 65 A CA 0.088 52.122 52.037 -0.004 0.000 0.959 65 A CB -1.405 17.630 19.000 0.058 0.000 0.861 65 A HN 1.253 nan 8.150 nan 0.000 0.533 66 G N 0.132 108.793 108.800 -0.233 0.000 4.377 66 G HA2 0.576 4.536 3.960 -0.001 0.000 0.251 66 G HA3 0.576 4.536 3.960 -0.001 0.000 0.251 66 G C -0.665 173.608 174.900 -1.046 0.000 2.912 66 G CA 0.399 45.188 45.100 -0.517 0.000 0.606 66 G HN 1.462 nan 8.290 nan 0.000 0.282 67 R N 0.448 120.470 120.500 -0.796 0.000 2.808 67 R HA 0.740 5.080 4.340 -0.001 0.000 0.272 67 R C -2.191 173.986 176.300 -0.206 0.000 0.995 67 R CA -1.140 54.623 56.100 -0.562 0.000 0.917 67 R CB 1.843 32.005 30.300 -0.230 0.000 1.217 67 R HN 0.329 nan 8.270 nan 0.000 0.471 68 L N 2.500 123.754 121.223 0.052 0.000 2.283 68 L HA 0.375 4.714 4.340 -0.001 0.000 0.281 68 L C -0.859 176.144 176.870 0.221 0.000 1.033 68 L CA -0.678 54.285 54.840 0.205 0.000 0.848 68 L CB 1.374 43.588 42.059 0.259 0.000 1.226 68 L HN 0.518 nan 8.230 nan 0.000 0.429 69 V N 4.800 124.748 119.914 0.056 0.000 2.435 69 V HA 0.597 4.717 4.120 -0.001 0.000 0.290 69 V C -0.402 175.644 176.094 -0.080 0.000 1.030 69 V CA -0.251 62.095 62.300 0.077 0.000 0.881 69 V CB 1.149 32.974 31.823 0.004 0.000 0.983 69 V HN 0.550 nan 8.190 nan 0.000 0.445 70 F N 4.725 124.553 119.950 -0.202 0.000 2.355 70 F HA 1.036 5.562 4.527 -0.001 0.000 0.340 70 F C 1.279 176.782 175.800 -0.496 0.000 1.067 70 F CA 0.444 58.215 58.000 -0.383 0.000 1.116 70 F CB 0.942 39.607 39.000 -0.558 0.000 1.582 70 F HN 1.060 nan 8.300 nan 0.000 0.512 71 G N -0.691 107.808 108.800 -0.502 0.000 2.255 71 G HA2 0.116 4.076 3.960 -0.001 0.000 0.216 71 G HA3 0.116 4.076 3.960 -0.001 0.000 0.216 71 G C -1.899 172.491 174.900 -0.851 0.000 1.307 71 G CA -1.118 43.665 45.100 -0.528 0.000 1.162 71 G HN 0.412 nan 8.290 nan 0.000 0.494 72 F N -0.594 119.409 119.950 0.089 0.000 2.601 72 F HA 0.817 5.344 4.527 -0.000 0.000 0.309 72 F C -0.329 175.491 175.800 0.034 0.000 1.089 72 F CA -0.793 57.247 58.000 0.067 0.000 0.940 72 F CB 2.324 41.370 39.000 0.077 0.000 1.273 72 F HN 0.516 nan 8.300 nan 0.000 0.450 73 L N 2.883 124.232 121.223 0.209 0.000 2.438 73 L HA 0.510 4.849 4.340 -0.001 0.000 0.270 73 L C 0.041 176.980 176.870 0.114 0.000 0.972 73 L CA -0.405 54.506 54.840 0.118 0.000 0.831 73 L CB 1.429 43.522 42.059 0.055 0.000 1.273 73 L HN 0.653 nan 8.230 nan 0.000 0.405 74 N N 4.131 122.885 118.700 0.089 0.000 2.701 74 N HA -0.207 4.533 4.740 -0.001 0.000 0.257 74 N C 0.846 176.395 175.510 0.066 0.000 0.969 74 N CA 1.591 54.681 53.050 0.066 0.000 0.786 74 N CB -0.744 37.775 38.487 0.054 0.000 0.917 74 N HN 1.244 nan 8.380 nan 0.000 0.541 75 G N -0.723 108.122 108.800 0.076 0.000 2.160 75 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 75 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 75 G C -0.323 174.634 174.900 0.095 0.000 1.022 75 G CA 0.389 45.523 45.100 0.055 0.000 0.741 75 G HN 0.515 nan 8.290 nan 0.000 0.508 76 R N -0.472 120.122 120.500 0.157 0.000 2.574 76 R HA 0.702 5.041 4.340 -0.001 0.000 0.288 76 R C 0.089 176.544 176.300 0.260 0.000 1.004 76 R CA -0.227 55.971 56.100 0.163 0.000 0.895 76 R CB 1.593 31.957 30.300 0.107 0.000 1.191 76 R HN 0.786 nan 8.270 nan 0.000 0.444 77 A N 2.711 125.699 122.820 0.279 0.000 2.395 77 A HA 0.347 4.666 4.320 -0.001 0.000 0.286 77 A C 0.258 177.863 177.584 0.035 0.000 1.193 77 A CA -0.182 52.012 52.037 0.260 0.000 0.852 77 A CB -0.262 18.908 19.000 0.283 0.000 1.118 77 A HN 0.725 nan 8.150 nan 0.000 0.524 78 C N 0.771 120.022 119.300 -0.081 0.000 2.484 78 C HA 0.838 5.298 4.460 -0.001 0.000 0.409 78 C C 0.288 175.077 174.990 -0.335 0.000 1.434 78 C CA -0.163 58.750 59.018 -0.175 0.000 1.913 78 C CB 1.638 29.291 27.740 -0.144 0.000 2.028 78 C HN 0.904 nan 8.230 nan 0.000 0.516 79 V N 2.230 121.855 119.914 -0.481 0.000 2.795 79 V HA 0.340 4.460 4.120 -0.001 0.000 0.272 79 V C -1.301 174.414 176.094 -0.631 0.000 1.130 79 V CA -0.101 61.713 62.300 -0.811 0.000 0.931 79 V CB 0.906 32.011 31.823 -1.197 0.000 1.062 79 V HN 0.881 nan 8.190 nan 0.000 0.476 80 M N 6.814 126.162 119.600 -0.419 0.000 2.129 80 M HA 0.540 5.019 4.480 -0.001 0.000 0.348 80 M C -0.209 176.012 176.300 -0.132 0.000 1.116 80 M CA -0.236 54.920 55.300 -0.241 0.000 1.022 80 M CB 1.912 34.422 32.600 -0.149 0.000 1.599 80 M HN 0.574 nan 8.290 nan 0.000 0.449 81 M N 3.422 123.000 119.600 -0.037 0.000 2.108 81 M HA 0.166 4.646 4.480 -0.001 0.000 0.347 81 M C -0.417 175.929 176.300 0.077 0.000 1.326 81 M CA -0.015 55.360 55.300 0.125 0.000 1.126 81 M CB 0.607 33.321 32.600 0.191 0.000 1.606 81 M HN 0.607 nan 8.290 nan 0.000 0.462 82 Q N 3.659 123.502 119.800 0.071 0.000 2.390 82 Q HA 0.439 4.779 4.340 -0.001 0.000 0.249 82 Q C -0.266 175.740 176.000 0.010 0.000 0.996 82 Q CA 0.012 55.822 55.803 0.012 0.000 0.899 82 Q CB 0.923 29.643 28.738 -0.029 0.000 1.216 82 Q HN 1.011 nan 8.270 nan 0.000 0.465 83 G N 3.624 112.446 108.800 0.038 0.000 2.788 83 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.301 83 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.301 83 G C -0.558 174.341 174.900 -0.001 0.000 1.000 83 G CA -0.290 44.844 45.100 0.057 0.000 1.267 83 G HN 0.728 nan 8.290 nan 0.000 0.578 84 R N 0.189 120.648 120.500 -0.069 0.000 2.679 84 R HA 0.762 5.101 4.340 -0.001 0.000 0.269 84 R C -0.117 176.013 176.300 -0.284 0.000 1.076 84 R CA -0.495 55.424 56.100 -0.301 0.000 1.160 84 R CB 0.480 30.622 30.300 -0.262 0.000 1.054 84 R HN 0.135 nan 8.270 nan 0.000 0.507 85 F N 0.035 119.847 119.950 -0.231 0.000 2.371 85 F HA 0.346 4.872 4.527 -0.001 0.000 0.329 85 F C 0.313 175.899 175.800 -0.357 0.000 1.107 85 F CA -0.405 57.406 58.000 -0.315 0.000 1.137 85 F CB 0.807 39.308 39.000 -0.833 0.000 1.214 85 F HN 0.491 nan 8.300 nan 0.000 0.536 86 H N 0.680 119.760 119.070 0.016 0.000 2.821 86 H HA 0.326 4.881 4.556 -0.001 0.000 0.373 86 H C 0.776 175.991 175.328 -0.189 0.000 1.165 86 H CA -0.844 55.051 56.048 -0.255 0.000 1.154 86 H CB 1.815 31.043 29.762 -0.890 0.000 1.765 86 H HN 0.674 nan 8.280 nan 0.000 0.549 87 M N 1.187 120.747 119.600 -0.066 0.000 2.117 87 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 87 M C 1.251 177.524 176.300 -0.045 0.000 1.065 87 M CA 1.734 57.014 55.300 -0.035 0.000 1.114 87 M CB -0.099 32.494 32.600 -0.011 0.000 1.361 87 M HN 0.882 nan 8.290 nan 0.000 0.408 88 Y N -0.670 119.681 120.300 0.085 0.000 2.716 88 Y HA -0.041 4.509 4.550 -0.001 0.000 0.302 88 Y C 1.108 176.989 175.900 -0.031 0.000 1.160 88 Y CA 0.623 58.724 58.100 0.001 0.000 1.362 88 Y CB -0.949 37.484 38.460 -0.046 0.000 0.988 88 Y HN 0.341 nan 8.280 nan 0.000 0.546 89 E N 0.221 120.366 120.200 -0.091 0.000 2.474 89 E HA 0.238 4.588 4.350 -0.001 0.000 0.195 89 E C 1.673 178.105 176.600 -0.280 0.000 1.039 89 E CA 0.403 56.740 56.400 -0.105 0.000 0.881 89 E CB 0.436 30.062 29.700 -0.123 0.000 0.970 89 E HN 0.720 nan 8.360 nan 0.000 0.486 90 G N 0.791 109.468 108.800 -0.205 0.000 2.278 90 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.210 90 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.210 90 G C -0.150 174.599 174.900 -0.252 0.000 1.000 90 G CA -0.470 44.492 45.100 -0.231 0.000 0.635 90 G HN 0.191 nan 8.290 nan 0.000 0.495 91 Y N 2.567 122.730 120.300 -0.228 0.000 2.805 91 Y HA 0.356 4.906 4.550 -0.001 0.000 0.331 91 Y C -1.589 174.072 175.900 -0.398 0.000 1.241 91 Y CA -0.785 57.101 58.100 -0.357 0.000 1.546 91 Y CB -0.047 38.196 38.460 -0.363 0.000 1.248 91 Y HN 0.091 nan 8.280 nan 0.000 0.559 92 P HA 0.053 nan 4.420 nan 0.000 0.272 92 P C 0.650 177.645 177.300 -0.508 0.000 1.223 92 P CA -0.204 62.572 63.100 -0.539 0.000 0.784 92 P CB 0.748 31.783 31.700 -1.108 0.000 0.923 93 L N 1.359 122.425 121.223 -0.262 0.000 2.263 93 L HA -0.131 4.209 4.340 -0.001 0.000 0.216 93 L C 1.635 178.444 176.870 -0.102 0.000 1.111 93 L CA 1.138 55.891 54.840 -0.146 0.000 0.773 93 L CB -0.604 41.428 42.059 -0.045 0.000 0.906 93 L HN 0.645 nan 8.230 nan 0.000 0.439 94 W N -0.912 120.378 121.300 -0.017 0.000 3.377 94 W HA 0.123 4.783 4.660 -0.001 0.000 0.277 94 W C 1.236 177.812 176.519 0.094 0.000 1.311 94 W CA -0.251 57.116 57.345 0.035 0.000 1.703 94 W CB -0.488 29.008 29.460 0.059 0.000 1.095 94 W HN 0.137 nan 8.180 nan 0.000 0.715 95 K N 0.053 120.268 120.400 -0.307 0.000 2.424 95 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 95 K C 2.009 178.363 176.600 -0.410 0.000 1.190 95 K CA 0.199 56.270 56.287 -0.360 0.000 0.935 95 K CB 0.348 32.461 32.500 -0.645 0.000 1.087 95 K HN -0.125 nan 8.250 nan 0.000 0.524 96 V N 1.838 121.552 119.914 -0.333 0.000 2.233 96 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 96 V C 2.384 178.416 176.094 -0.103 0.000 1.050 96 V CA 2.614 64.792 62.300 -0.204 0.000 1.010 96 V CB -0.654 31.076 31.823 -0.154 0.000 0.637 96 V HN 0.529 nan 8.190 nan 0.000 0.444 97 T N -2.386 112.104 114.554 -0.106 0.000 3.160 97 T HA -0.094 4.255 4.350 -0.001 0.000 0.257 97 T C 1.641 176.237 174.700 -0.173 0.000 1.147 97 T CA 0.728 62.751 62.100 -0.129 0.000 1.064 97 T CB -0.580 68.225 68.868 -0.105 0.000 0.949 97 T HN 0.362 nan 8.240 nan 0.000 0.526 98 F N 3.830 123.605 119.950 -0.292 0.000 2.063 98 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 98 F C -0.993 174.469 175.800 -0.564 0.000 1.109 98 F CA 1.130 58.899 58.000 -0.386 0.000 1.212 98 F CB -1.392 37.236 39.000 -0.621 0.000 0.973 98 F HN 0.183 nan 8.300 nan 0.000 0.480 99 P HA -0.216 nan 4.420 nan 0.000 0.216 99 P C 2.092 178.501 177.300 -1.484 0.000 1.157 99 P CA 2.456 64.775 63.100 -1.302 0.000 0.880 99 P CB -0.157 30.996 31.700 -0.913 0.000 0.791 100 V N -0.189 119.188 119.914 -0.894 0.000 2.332 100 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 100 V C 2.424 178.251 176.094 -0.445 0.000 1.055 100 V CA 1.789 63.774 62.300 -0.524 0.000 1.038 100 V CB -1.027 30.640 31.823 -0.261 0.000 0.651 100 V HN 0.121 nan 8.190 nan 0.000 0.450 101 R N -0.059 120.093 120.500 -0.581 0.000 2.148 101 R HA -0.096 4.244 4.340 -0.001 0.000 0.227 101 R C 2.317 178.361 176.300 -0.427 0.000 1.103 101 R CA 1.612 57.323 56.100 -0.649 0.000 0.983 101 R CB -0.410 29.191 30.300 -1.165 0.000 0.874 101 R HN 0.642 nan 8.270 nan 0.000 0.451 102 V N -1.694 117.896 119.914 -0.541 0.000 2.649 102 V HA -0.063 4.057 4.120 -0.001 0.000 0.248 102 V C 1.836 177.930 176.094 0.000 0.000 1.054 102 V CA 1.091 63.219 62.300 -0.287 0.000 1.073 102 V CB -0.559 31.038 31.823 -0.376 0.000 0.699 102 V HN -0.034 nan 8.190 nan 0.000 0.463 103 F N 2.032 121.924 119.950 -0.097 0.000 2.161 103 F HA -0.045 4.481 4.527 -0.000 0.000 0.300 103 F C 2.505 178.315 175.800 0.016 0.000 1.089 103 F CA 1.820 59.797 58.000 -0.039 0.000 1.282 103 F CB -1.626 37.334 39.000 -0.066 0.000 1.010 103 F HN 0.520 nan 8.300 nan 0.000 0.485 104 H N 0.228 119.367 119.070 0.114 0.000 2.357 104 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 104 H C 1.889 177.271 175.328 0.090 0.000 1.082 104 H CA 1.734 57.831 56.048 0.082 0.000 1.342 104 H CB -0.456 29.338 29.762 0.054 0.000 1.389 104 H HN 0.240 nan 8.280 nan 0.000 0.511 105 L N -0.307 120.827 121.223 -0.149 0.000 2.478 105 L HA -0.040 4.300 4.340 -0.001 0.000 0.223 105 L C 1.462 178.298 176.870 -0.057 0.000 1.140 105 L CA 0.100 54.823 54.840 -0.195 0.000 0.842 105 L CB -0.100 41.901 42.059 -0.096 0.000 0.953 105 L HN 0.273 nan 8.230 nan 0.000 0.452 106 L N -0.344 120.901 121.223 0.037 0.000 2.558 106 L HA 0.161 4.501 4.340 -0.001 0.000 0.225 106 L C 1.571 178.481 176.870 0.067 0.000 1.128 106 L CA 1.194 56.091 54.840 0.094 0.000 0.868 106 L CB -0.285 41.887 42.059 0.188 0.000 1.006 106 L HN 0.346 nan 8.230 nan 0.000 0.454 107 G N -1.689 107.129 108.800 0.030 0.000 2.179 107 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 107 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 107 G C 0.369 175.309 174.900 0.067 0.000 0.990 107 G CA 0.040 45.162 45.100 0.035 0.000 0.646 107 G HN 0.053 nan 8.290 nan 0.000 0.517 108 V N 2.133 122.096 119.914 0.083 0.000 2.694 108 V HA 0.319 4.439 4.120 -0.001 0.000 0.306 108 V C 1.370 177.527 176.094 0.105 0.000 1.054 108 V CA 1.669 64.010 62.300 0.068 0.000 1.161 108 V CB 1.224 33.081 31.823 0.057 0.000 0.916 108 V HN 0.633 nan 8.190 nan 0.000 0.490 109 D N 0.907 121.353 120.400 0.077 0.000 2.489 109 D HA 0.107 4.746 4.640 -0.001 0.000 0.231 109 D C 0.428 176.768 176.300 0.067 0.000 1.114 109 D CA 0.062 54.112 54.000 0.084 0.000 0.842 109 D CB 0.438 41.283 40.800 0.075 0.000 1.133 109 D HN 0.507 nan 8.370 nan 0.000 0.506 110 T N 0.579 115.167 114.554 0.056 0.000 2.876 110 T HA 0.585 4.934 4.350 -0.001 0.000 0.289 110 T C -1.445 173.259 174.700 0.006 0.000 1.014 110 T CA -0.690 61.447 62.100 0.063 0.000 0.986 110 T CB 2.220 71.160 68.868 0.120 0.000 1.021 110 T HN 0.088 nan 8.240 nan 0.000 0.458 111 L N 3.616 124.824 121.223 -0.026 0.000 2.406 111 L HA 0.808 5.148 4.340 -0.001 0.000 0.272 111 L C -1.020 175.709 176.870 -0.236 0.000 0.980 111 L CA -0.779 54.006 54.840 -0.092 0.000 0.831 111 L CB 1.590 43.628 42.059 -0.035 0.000 1.253 111 L HN 0.491 nan 8.230 nan 0.000 0.406 112 V N 7.095 126.798 119.914 -0.352 0.000 2.357 112 V HA 0.756 4.875 4.120 -0.001 0.000 0.284 112 V C -0.741 175.167 176.094 -0.309 0.000 1.018 112 V CA -0.176 61.756 62.300 -0.612 0.000 0.841 112 V CB 1.698 32.992 31.823 -0.881 0.000 0.991 112 V HN 0.746 nan 8.190 nan 0.000 0.437 113 V N 4.053 123.819 119.914 -0.246 0.000 2.732 113 V HA 0.978 5.097 4.120 -0.001 0.000 0.310 113 V C 0.035 176.067 176.094 -0.104 0.000 1.053 113 V CA 0.161 62.378 62.300 -0.138 0.000 0.957 113 V CB 1.572 33.329 31.823 -0.110 0.000 1.018 113 V HN 1.049 nan 8.190 nan 0.000 0.452 114 T N 0.965 115.486 114.554 -0.055 0.000 2.901 114 T HA 0.739 5.089 4.350 -0.001 0.000 0.293 114 T C -0.698 173.998 174.700 -0.007 0.000 1.084 114 T CA -0.624 61.480 62.100 0.007 0.000 1.008 114 T CB 2.026 70.927 68.868 0.055 0.000 1.170 114 T HN 1.296 nan 8.240 nan 0.000 0.509 115 N N -0.763 117.960 118.700 0.038 0.000 3.179 115 N HA 0.515 5.254 4.740 -0.001 0.000 0.250 115 N C -2.002 173.605 175.510 0.161 0.000 1.507 115 N CA -1.289 51.812 53.050 0.085 0.000 0.883 115 N CB 1.493 39.996 38.487 0.027 0.000 1.435 115 N HN 0.998 nan 8.380 nan 0.000 0.532 116 A N -0.055 122.900 122.820 0.225 0.000 2.363 116 A HA 0.786 5.105 4.320 -0.001 0.000 0.296 116 A C -0.533 177.219 177.584 0.280 0.000 1.237 116 A CA -0.305 51.871 52.037 0.232 0.000 0.773 116 A CB 0.576 19.709 19.000 0.222 0.000 1.153 116 A HN 0.933 nan 8.150 nan 0.000 0.473 117 A N 1.670 124.653 122.820 0.272 0.000 2.352 117 A HA 0.942 5.261 4.320 -0.001 0.000 0.299 117 A C 0.615 178.296 177.584 0.162 0.000 1.160 117 A CA -0.156 52.031 52.037 0.250 0.000 0.933 117 A CB 0.549 19.711 19.000 0.270 0.000 1.387 117 A HN 1.602 nan 8.150 nan 0.000 0.487 118 G N -1.500 107.357 108.800 0.096 0.000 2.437 118 G HA2 0.493 4.452 3.960 -0.001 0.000 0.319 118 G HA3 0.493 4.452 3.960 -0.001 0.000 0.319 118 G C 0.087 174.986 174.900 -0.002 0.000 1.158 118 G CA -0.030 45.090 45.100 0.033 0.000 0.899 118 G HN 1.187 nan 8.290 nan 0.000 0.502 119 G N 0.247 109.038 108.800 -0.015 0.000 2.457 119 G HA2 0.427 4.387 3.960 -0.001 0.000 0.316 119 G HA3 0.427 4.387 3.960 -0.001 0.000 0.316 119 G C 0.752 175.559 174.900 -0.154 0.000 1.030 119 G CA -0.456 44.602 45.100 -0.070 0.000 1.073 119 G HN 0.460 nan 8.290 nan 0.000 0.430 120 L N 2.327 123.388 121.223 -0.268 0.000 2.130 120 L HA 0.098 4.437 4.340 -0.001 0.000 0.200 120 L C 1.687 178.409 176.870 -0.247 0.000 1.075 120 L CA 0.035 54.746 54.840 -0.214 0.000 0.768 120 L CB -0.197 41.747 42.059 -0.192 0.000 0.933 120 L HN 0.463 nan 8.230 nan 0.000 0.451 121 N N 1.817 120.242 118.700 -0.459 0.000 2.411 121 N HA -0.046 4.694 4.740 -0.001 0.000 0.265 121 N C -1.700 173.742 175.510 -0.113 0.000 1.266 121 N CA -0.867 51.982 53.050 -0.336 0.000 0.889 121 N CB 1.344 39.517 38.487 -0.523 0.000 1.069 121 N HN 0.001 nan 8.380 nan 0.000 0.476 122 P HA -0.166 nan 4.420 nan 0.000 0.216 122 P C 0.609 177.985 177.300 0.128 0.000 1.150 122 P CA 1.489 64.621 63.100 0.054 0.000 0.843 122 P CB 0.364 32.089 31.700 0.041 0.000 0.787 123 K N -1.278 119.236 120.400 0.190 0.000 2.280 123 K HA -0.006 4.314 4.320 -0.001 0.000 0.202 123 K C 0.858 177.611 176.600 0.255 0.000 1.047 123 K CA 0.477 56.884 56.287 0.201 0.000 0.942 123 K CB -0.855 31.757 32.500 0.188 0.000 0.739 123 K HN 0.127 nan 8.250 nan 0.000 0.457 124 F N 1.616 121.568 119.950 0.004 0.000 2.496 124 F HA 0.091 4.618 4.527 -0.000 0.000 0.344 124 F C 0.396 176.199 175.800 0.005 0.000 1.155 124 F CA -0.460 57.542 58.000 0.003 0.000 1.302 124 F CB 0.319 39.322 39.000 0.006 0.000 1.159 124 F HN -0.048 nan 8.300 nan 0.000 0.595 125 E N 0.603 120.879 120.200 0.125 0.000 2.224 125 E HA 0.396 4.746 4.350 -0.001 0.000 0.265 125 E C -1.170 175.475 176.600 0.075 0.000 0.878 125 E CA -1.148 55.298 56.400 0.076 0.000 0.759 125 E CB 2.463 32.181 29.700 0.030 0.000 1.164 125 E HN 0.437 nan 8.360 nan 0.000 0.414 126 V N 2.887 122.843 119.914 0.071 0.000 2.644 126 V HA 0.268 4.388 4.120 -0.001 0.000 0.305 126 V C 0.981 177.103 176.094 0.047 0.000 1.053 126 V CA 2.043 64.380 62.300 0.063 0.000 1.186 126 V CB -0.087 31.758 31.823 0.037 0.000 0.895 126 V HN 0.988 nan 8.190 nan 0.000 0.490 127 G N 4.121 112.952 108.800 0.052 0.000 2.339 127 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.209 127 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.209 127 G C -0.037 174.882 174.900 0.032 0.000 1.015 127 G CA 0.087 45.214 45.100 0.044 0.000 0.635 127 G HN 0.880 nan 8.290 nan 0.000 0.499 128 D N 0.642 121.045 120.400 0.005 0.000 2.443 128 D HA 0.397 5.037 4.640 -0.001 0.000 0.234 128 D C 0.692 176.955 176.300 -0.062 0.000 1.172 128 D CA 0.537 54.489 54.000 -0.081 0.000 0.878 128 D CB 0.663 41.347 40.800 -0.194 0.000 1.204 128 D HN 0.370 nan 8.370 nan 0.000 0.453 129 I N 1.924 122.400 120.570 -0.156 0.000 2.355 129 I HA 0.187 4.357 4.170 -0.001 0.000 0.288 129 I C 0.051 176.108 176.117 -0.100 0.000 0.999 129 I CA -0.449 60.807 61.300 -0.074 0.000 1.163 129 I CB 1.229 39.153 38.000 -0.128 0.000 1.316 129 I HN 0.110 nan 8.210 nan 0.000 0.454 130 M N 7.451 127.081 119.600 0.050 0.000 2.113 130 M HA 0.360 4.839 4.480 -0.001 0.000 0.352 130 M C -0.984 175.380 176.300 0.105 0.000 1.170 130 M CA -0.652 54.684 55.300 0.061 0.000 1.053 130 M CB 1.120 33.886 32.600 0.275 0.000 1.601 130 M HN 0.499 nan 8.290 nan 0.000 0.459 131 L N 6.219 127.477 121.223 0.059 0.000 2.410 131 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 131 L C -0.644 176.131 176.870 -0.158 0.000 1.152 131 L CA -0.168 54.628 54.840 -0.072 0.000 0.855 131 L CB 0.678 42.743 42.059 0.011 0.000 1.129 131 L HN 0.740 nan 8.230 nan 0.000 0.463 132 I N 5.867 126.232 120.570 -0.341 0.000 2.379 132 I HA 0.090 4.259 4.170 -0.001 0.000 0.290 132 I C 1.199 177.029 176.117 -0.478 0.000 1.063 132 I CA 0.229 61.276 61.300 -0.422 0.000 1.351 132 I CB 0.938 38.529 38.000 -0.682 0.000 1.410 132 I HN 0.672 nan 8.210 nan 0.000 0.505 133 R N 3.669 124.011 120.500 -0.263 0.000 2.237 133 R HA 0.153 4.492 4.340 -0.001 0.000 0.195 133 R C -0.061 176.203 176.300 -0.060 0.000 0.956 133 R CA 0.521 56.550 56.100 -0.119 0.000 1.029 133 R CB 0.521 30.806 30.300 -0.025 0.000 0.972 133 R HN 0.645 nan 8.270 nan 0.000 0.493 134 D N -1.022 119.297 120.400 -0.136 0.000 2.692 134 D HA 0.160 4.800 4.640 -0.001 0.000 0.290 134 D C -1.692 174.646 176.300 0.063 0.000 1.281 134 D CA -0.435 53.576 54.000 0.019 0.000 0.804 134 D CB 1.507 42.340 40.800 0.055 0.000 1.331 134 D HN 0.349 nan 8.370 nan 0.000 0.432 135 H N -1.219 117.960 119.070 0.182 0.000 3.016 135 H HA 0.667 5.222 4.556 -0.001 0.000 0.362 135 H C -1.025 174.366 175.328 0.106 0.000 1.233 135 H CA -0.975 55.178 56.048 0.174 0.000 1.124 135 H CB 1.502 31.424 29.762 0.268 0.000 1.850 135 H HN 0.191 nan 8.280 nan 0.000 0.549 136 I N 2.676 123.399 120.570 0.254 0.000 2.420 136 I HA 0.054 4.224 4.170 -0.001 0.000 0.282 136 I C -0.166 175.870 176.117 -0.136 0.000 1.019 136 I CA -0.648 60.705 61.300 0.088 0.000 1.130 136 I CB 1.201 39.255 38.000 0.090 0.000 1.262 136 I HN 0.526 nan 8.210 nan 0.000 0.454 137 N N 6.379 124.865 118.700 -0.357 0.000 3.050 137 N HA 0.097 4.837 4.740 -0.001 0.000 0.289 137 N C 0.899 176.058 175.510 -0.584 0.000 1.209 137 N CA -0.122 52.643 53.050 -0.475 0.000 1.154 137 N CB 0.416 38.615 38.487 -0.481 0.000 1.444 137 N HN 0.482 nan 8.380 nan 0.000 0.529 138 L N 3.244 124.280 121.223 -0.312 0.000 2.013 138 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 138 L C -0.563 176.280 176.870 -0.045 0.000 1.073 138 L CA 1.859 56.638 54.840 -0.101 0.000 0.753 138 L CB -1.423 40.648 42.059 0.020 0.000 0.890 138 L HN 0.429 nan 8.230 nan 0.000 0.432 139 P HA -0.068 nan 4.420 nan 0.000 0.220 139 P C 1.608 178.893 177.300 -0.025 0.000 1.148 139 P CA 1.424 64.513 63.100 -0.018 0.000 0.803 139 P CB -0.156 31.530 31.700 -0.023 0.000 0.782 140 G N -0.903 107.828 108.800 -0.115 0.000 2.418 140 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 140 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 140 G C 1.162 176.078 174.900 0.028 0.000 1.158 140 G CA 0.349 45.392 45.100 -0.094 0.000 0.771 140 G HN 0.102 nan 8.290 nan 0.000 0.545 141 F N 2.013 121.976 119.950 0.021 0.000 2.154 141 F HA -0.081 4.446 4.527 -0.001 0.000 0.301 141 F C 2.951 178.765 175.800 0.023 0.000 1.087 141 F CA 1.262 59.277 58.000 0.025 0.000 1.274 141 F CB -0.599 38.414 39.000 0.023 0.000 1.009 141 F HN 0.105 nan 8.300 nan 0.000 0.485 142 S N -1.619 114.209 115.700 0.214 0.000 2.496 142 S HA 0.296 4.766 4.470 -0.001 0.000 0.224 142 S C 1.932 176.585 174.600 0.088 0.000 0.996 142 S CA 0.827 59.102 58.200 0.126 0.000 0.927 142 S CB 0.209 63.467 63.200 0.097 0.000 0.774 142 S HN 0.583 nan 8.310 nan 0.000 0.524 143 G N 0.341 109.188 108.800 0.079 0.000 3.033 143 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.208 143 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.208 143 G C -0.118 174.808 174.900 0.043 0.000 1.006 143 G CA -0.638 44.497 45.100 0.059 0.000 0.808 143 G HN 0.270 nan 8.290 nan 0.000 0.499 144 Q N 1.737 121.556 119.800 0.033 0.000 2.815 144 Q HA 0.224 4.564 4.340 -0.001 0.000 0.235 144 Q C -0.608 175.389 176.000 -0.006 0.000 1.354 144 Q CA 0.175 55.988 55.803 0.017 0.000 0.953 144 Q CB 0.078 28.822 28.738 0.010 0.000 1.613 144 Q HN 0.460 nan 8.270 nan 0.000 0.572 145 N N 2.376 121.077 118.700 0.002 0.000 2.346 145 N HA 0.225 4.964 4.740 -0.001 0.000 0.289 145 N C -2.011 173.494 175.510 -0.008 0.000 1.027 145 N CA -1.816 51.222 53.050 -0.020 0.000 0.864 145 N CB 2.071 40.549 38.487 -0.016 0.000 1.370 145 N HN 0.027 nan 8.380 nan 0.000 0.481 146 P HA -0.096 nan 4.420 nan 0.000 0.226 146 P C 1.077 178.359 177.300 -0.031 0.000 1.146 146 P CA 0.479 63.580 63.100 0.000 0.000 0.773 146 P CB 0.601 32.278 31.700 -0.039 0.000 0.772 147 L N -0.861 120.307 121.223 -0.093 0.000 2.509 147 L HA 0.167 4.507 4.340 -0.001 0.000 0.222 147 L C 1.557 178.362 176.870 -0.109 0.000 1.123 147 L CA -0.037 54.702 54.840 -0.169 0.000 0.856 147 L CB -1.500 40.409 42.059 -0.250 0.000 0.985 147 L HN -0.062 nan 8.230 nan 0.000 0.456 148 R N 0.516 120.990 120.500 -0.044 0.000 2.538 148 R HA 0.386 4.725 4.340 -0.001 0.000 0.282 148 R C 0.282 176.560 176.300 -0.037 0.000 1.009 148 R CA 1.033 57.117 56.100 -0.026 0.000 1.063 148 R CB -0.017 30.291 30.300 0.014 0.000 0.945 148 R HN 0.299 nan 8.270 nan 0.000 0.414 149 G N 3.875 112.644 108.800 -0.052 0.000 2.353 149 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.615 149 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.615 149 G C -2.866 171.995 174.900 -0.066 0.000 1.280 149 G CA -1.137 43.925 45.100 -0.065 0.000 1.000 149 G HN 0.533 nan 8.290 nan 0.000 0.516 150 P HA 0.268 nan 4.420 nan 0.000 0.267 150 P C -0.119 177.163 177.300 -0.030 0.000 1.205 150 P CA -0.140 62.935 63.100 -0.041 0.000 0.765 150 P CB 0.545 32.228 31.700 -0.027 0.000 0.828 151 N N 2.402 121.076 118.700 -0.042 0.000 2.513 151 N HA 0.014 4.754 4.740 -0.001 0.000 0.268 151 N C -0.560 174.989 175.510 0.064 0.000 1.180 151 N CA 0.205 53.249 53.050 -0.010 0.000 0.948 151 N CB 0.237 38.693 38.487 -0.051 0.000 1.083 151 N HN 0.188 nan 8.380 nan 0.000 0.455 152 D N 2.350 122.850 120.400 0.166 0.000 2.467 152 D HA 0.066 4.706 4.640 -0.001 0.000 0.220 152 D C 0.447 176.853 176.300 0.176 0.000 1.103 152 D CA -0.280 53.842 54.000 0.203 0.000 0.886 152 D CB 0.757 41.792 40.800 0.392 0.000 1.025 152 D HN 0.629 nan 8.370 nan 0.000 0.514 153 E N 2.916 123.153 120.200 0.062 0.000 2.331 153 E HA -0.162 4.188 4.350 -0.001 0.000 0.199 153 E C 1.568 178.145 176.600 -0.039 0.000 1.008 153 E CA 1.054 57.462 56.400 0.012 0.000 0.843 153 E CB 0.139 29.829 29.700 -0.015 0.000 0.761 153 E HN 0.399 nan 8.360 nan 0.000 0.507 154 R N -1.375 119.072 120.500 -0.089 0.000 2.115 154 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 154 R C 1.468 177.656 176.300 -0.186 0.000 1.111 154 R CA 1.346 57.308 56.100 -0.230 0.000 0.976 154 R CB -0.138 29.853 30.300 -0.516 0.000 0.870 154 R HN 0.242 nan 8.270 nan 0.000 0.445 155 F N -1.214 118.760 119.950 0.039 0.000 2.317 155 F HA 0.279 4.806 4.527 -0.001 0.000 0.290 155 F C 1.420 176.970 175.800 -0.416 0.000 1.075 155 F CA 0.906 58.858 58.000 -0.081 0.000 1.380 155 F CB 0.190 39.187 39.000 -0.005 0.000 1.093 155 F HN 0.072 nan 8.300 nan 0.000 0.524 156 G N -1.299 107.331 108.800 -0.284 0.000 2.435 156 G HA2 0.221 4.181 3.960 -0.001 0.000 0.296 156 G HA3 0.221 4.181 3.960 -0.001 0.000 0.296 156 G C -1.704 173.128 174.900 -0.113 0.000 1.240 156 G CA -0.805 43.992 45.100 -0.506 0.000 0.872 156 G HN -0.191 nan 8.290 nan 0.000 0.480 157 D N -0.473 119.904 120.400 -0.039 0.000 2.384 157 D HA 0.361 5.000 4.640 -0.001 0.000 0.244 157 D C 1.346 177.708 176.300 0.103 0.000 1.251 157 D CA -0.523 53.520 54.000 0.072 0.000 0.961 157 D CB 1.022 41.869 40.800 0.078 0.000 1.116 157 D HN 0.259 nan 8.370 nan 0.000 0.484 158 R N -0.119 120.332 120.500 -0.082 0.000 2.075 158 R HA 0.060 4.399 4.340 -0.001 0.000 0.220 158 R C 0.303 176.256 176.300 -0.579 0.000 1.118 158 R CA 0.692 56.537 56.100 -0.425 0.000 0.986 158 R CB -0.127 29.712 30.300 -0.768 0.000 0.884 158 R HN 0.344 nan 8.270 nan 0.000 0.439 159 F N 3.153 123.140 119.950 0.062 0.000 2.434 159 F HA 0.368 4.895 4.527 -0.001 0.000 0.316 159 F C -1.798 174.037 175.800 0.057 0.000 1.222 159 F CA -2.305 55.724 58.000 0.049 0.000 1.207 159 F CB 0.406 39.429 39.000 0.038 0.000 1.466 159 F HN -0.074 nan 8.300 nan 0.000 0.545 160 P HA 0.249 nan 4.420 nan 0.000 0.269 160 P C -0.368 177.001 177.300 0.115 0.000 1.209 160 P CA -0.121 63.063 63.100 0.140 0.000 0.776 160 P CB 1.362 33.162 31.700 0.167 0.000 0.876 161 A N 3.100 125.968 122.820 0.080 0.000 2.304 161 A HA 0.525 4.844 4.320 -0.001 0.000 0.301 161 A C 0.863 178.462 177.584 0.026 0.000 1.132 161 A CA -0.478 51.595 52.037 0.059 0.000 0.819 161 A CB 0.410 19.436 19.000 0.043 0.000 1.094 161 A HN 0.498 nan 8.150 nan 0.000 0.492 162 M N 1.553 121.164 119.600 0.019 0.000 2.306 162 M HA 0.032 4.511 4.480 -0.001 0.000 0.292 162 M C 1.748 178.005 176.300 -0.072 0.000 1.018 162 M CA 0.813 56.093 55.300 -0.034 0.000 1.007 162 M CB -0.673 31.937 32.600 0.017 0.000 1.510 162 M HN 0.920 nan 8.290 nan 0.000 0.537 163 S N 1.181 116.868 115.700 -0.022 0.000 2.469 163 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 163 S C 0.874 175.457 174.600 -0.029 0.000 0.998 163 S CA 1.646 59.837 58.200 -0.014 0.000 0.957 163 S CB -0.627 62.581 63.200 0.012 0.000 0.764 163 S HN 0.531 nan 8.310 nan 0.000 0.514 164 D N 0.276 120.646 120.400 -0.051 0.000 2.440 164 D HA 0.519 5.158 4.640 -0.001 0.000 0.216 164 D C 1.505 177.736 176.300 -0.115 0.000 1.150 164 D CA 0.311 54.279 54.000 -0.053 0.000 0.832 164 D CB -0.147 40.633 40.800 -0.034 0.000 0.992 164 D HN 0.331 nan 8.370 nan 0.000 0.502 165 A N 0.634 123.319 122.820 -0.225 0.000 1.896 165 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 165 A C 1.107 178.357 177.584 -0.557 0.000 1.206 165 A CA 1.246 53.002 52.037 -0.469 0.000 0.647 165 A CB -1.306 17.224 19.000 -0.783 0.000 0.828 165 A HN 0.403 nan 8.150 nan 0.000 0.455 166 Y N 0.236 120.500 120.300 -0.060 0.000 2.627 166 Y HA 0.316 4.866 4.550 -0.001 0.000 0.339 166 Y C 0.330 176.232 175.900 0.003 0.000 1.137 166 Y CA -0.653 57.432 58.100 -0.025 0.000 1.361 166 Y CB -1.088 37.341 38.460 -0.052 0.000 1.180 166 Y HN 0.490 nan 8.280 nan 0.000 0.512 167 D N 1.045 121.471 120.400 0.042 0.000 3.665 167 D HA -0.280 4.360 4.640 -0.001 0.000 0.206 167 D C 1.461 177.778 176.300 0.028 0.000 1.080 167 D CA 0.614 54.634 54.000 0.033 0.000 1.080 167 D CB 0.258 41.086 40.800 0.046 0.000 0.781 167 D HN 0.505 nan 8.370 nan 0.000 0.401 168 R N 1.997 122.508 120.500 0.019 0.000 2.133 168 R HA -0.260 4.080 4.340 -0.001 0.000 0.245 168 R C 1.686 177.983 176.300 -0.006 0.000 1.137 168 R CA 2.407 58.515 56.100 0.013 0.000 0.947 168 R CB -0.441 29.866 30.300 0.011 0.000 0.865 168 R HN 0.624 nan 8.270 nan 0.000 0.437 169 T N 1.497 116.041 114.554 -0.016 0.000 2.544 169 T HA -0.240 4.109 4.350 -0.001 0.000 0.264 169 T C 1.875 176.530 174.700 -0.075 0.000 1.096 169 T CA 1.927 64.008 62.100 -0.033 0.000 1.181 169 T CB -0.241 68.608 68.868 -0.031 0.000 0.864 169 T HN 0.210 nan 8.240 nan 0.000 0.415 170 M N 1.009 120.528 119.600 -0.135 0.000 2.195 170 M HA -0.059 4.420 4.480 -0.001 0.000 0.260 170 M C 2.310 178.461 176.300 -0.250 0.000 1.066 170 M CA 1.422 56.532 55.300 -0.317 0.000 1.089 170 M CB -1.133 31.100 32.600 -0.611 0.000 1.377 170 M HN 0.259 nan 8.290 nan 0.000 0.411 171 R N -0.312 120.123 120.500 -0.108 0.000 2.096 171 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 171 R C 2.223 178.531 176.300 0.012 0.000 1.127 171 R CA 1.324 57.407 56.100 -0.030 0.000 0.968 171 R CB -0.338 29.965 30.300 0.005 0.000 0.861 171 R HN 0.447 nan 8.270 nan 0.000 0.440 172 Q N 0.504 120.304 119.800 -0.001 0.000 1.967 172 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 172 Q C 2.094 178.116 176.000 0.036 0.000 0.985 172 Q CA 1.642 57.458 55.803 0.022 0.000 0.839 172 Q CB -0.014 28.729 28.738 0.009 0.000 0.906 172 Q HN 0.195 nan 8.270 nan 0.000 0.423 173 R N -0.248 120.250 120.500 -0.005 0.000 2.211 173 R HA -0.175 4.165 4.340 -0.001 0.000 0.240 173 R C 2.043 178.383 176.300 0.067 0.000 1.144 173 R CA 0.996 57.099 56.100 0.004 0.000 0.992 173 R CB -0.379 29.886 30.300 -0.059 0.000 0.869 173 R HN 0.263 nan 8.270 nan 0.000 0.462 174 A N 1.217 124.090 122.820 0.089 0.000 1.854 174 A HA -0.067 4.253 4.320 -0.001 0.000 0.214 174 A C 2.187 180.018 177.584 0.412 0.000 1.192 174 A CA 0.752 52.961 52.037 0.288 0.000 0.611 174 A CB -0.436 18.779 19.000 0.358 0.000 0.832 174 A HN 0.142 nan 8.150 nan 0.000 0.442 175 L N 0.179 121.558 121.223 0.261 0.000 2.079 175 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 175 L C 2.866 179.867 176.870 0.217 0.000 1.081 175 L CA 1.542 56.513 54.840 0.218 0.000 0.752 175 L CB -0.366 41.768 42.059 0.124 0.000 0.896 175 L HN 0.352 nan 8.230 nan 0.000 0.433 176 S N -0.989 114.813 115.700 0.170 0.000 2.343 176 S HA -0.192 4.277 4.470 -0.001 0.000 0.219 176 S C 1.999 176.698 174.600 0.166 0.000 1.033 176 S CA 1.843 60.123 58.200 0.133 0.000 1.014 176 S CB -0.593 62.661 63.200 0.090 0.000 0.915 176 S HN 0.412 nan 8.310 nan 0.000 0.435 177 T N 1.575 116.261 114.554 0.220 0.000 2.685 177 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 177 T C 1.311 176.155 174.700 0.240 0.000 1.034 177 T CA 1.380 63.634 62.100 0.257 0.000 1.149 177 T CB -0.455 68.648 68.868 0.391 0.000 0.860 177 T HN 0.547 nan 8.240 nan 0.000 0.449 178 W N 2.104 123.444 121.300 0.066 0.000 2.335 178 W HA -0.165 4.495 4.660 -0.000 0.000 0.311 178 W C 2.030 178.483 176.519 -0.110 0.000 1.213 178 W CA 1.397 58.618 57.345 -0.207 0.000 1.274 178 W CB -0.204 29.093 29.460 -0.272 0.000 1.148 178 W HN 0.299 nan 8.180 nan 0.000 0.498 179 K N -0.009 120.461 120.400 0.116 0.000 2.057 179 K HA -0.281 4.038 4.320 -0.001 0.000 0.207 179 K C 2.168 178.741 176.600 -0.046 0.000 1.049 179 K CA 1.853 58.154 56.287 0.024 0.000 0.931 179 K CB -0.684 31.861 32.500 0.076 0.000 0.714 179 K HN 0.272 nan 8.250 nan 0.000 0.440 180 Q N 1.247 121.037 119.800 -0.016 0.000 2.045 180 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 180 Q C 1.954 177.899 176.000 -0.091 0.000 0.991 180 Q CA 2.021 57.806 55.803 -0.030 0.000 0.851 180 Q CB -0.230 28.511 28.738 0.005 0.000 0.911 180 Q HN 0.291 nan 8.270 nan 0.000 0.418 181 M N -0.054 119.452 119.600 -0.157 0.000 2.530 181 M HA -0.026 4.454 4.480 -0.001 0.000 0.261 181 M C 0.982 177.119 176.300 -0.272 0.000 1.067 181 M CA 1.045 56.201 55.300 -0.240 0.000 1.071 181 M CB -0.276 32.087 32.600 -0.394 0.000 1.405 181 M HN 0.557 nan 8.290 nan 0.000 0.478 182 G N 1.937 110.589 108.800 -0.247 0.000 2.350 182 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.298 182 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.298 182 G C -0.173 174.563 174.900 -0.274 0.000 1.037 182 G CA -0.128 44.852 45.100 -0.201 0.000 1.074 182 G HN 0.433 nan 8.290 nan 0.000 0.511 183 E N -0.494 119.426 120.200 -0.466 0.000 2.376 183 E HA 0.272 4.621 4.350 -0.001 0.000 0.254 183 E C 1.553 178.046 176.600 -0.179 0.000 1.213 183 E CA 0.176 56.261 56.400 -0.524 0.000 0.945 183 E CB 0.400 29.298 29.700 -1.337 0.000 1.057 183 E HN 0.664 nan 8.360 nan 0.000 0.479 184 Q N 0.909 120.666 119.800 -0.072 0.000 1.509 184 Q HA 0.082 4.422 4.340 -0.001 0.000 0.747 184 Q C 0.069 176.165 176.000 0.160 0.000 0.916 184 Q CA 0.401 56.229 55.803 0.041 0.000 0.831 184 Q CB -0.652 28.106 28.738 0.034 0.000 2.274 184 Q HN 0.155 nan 8.270 nan 0.000 0.257 185 R N 1.693 122.294 120.500 0.169 0.000 2.486 185 R HA 0.031 4.370 4.340 -0.001 0.000 0.303 185 R C -0.383 176.058 176.300 0.235 0.000 0.958 185 R CA 0.109 56.286 56.100 0.129 0.000 1.077 185 R CB -0.102 30.223 30.300 0.042 0.000 0.921 185 R HN 0.436 nan 8.270 nan 0.000 0.406 186 E N 2.980 123.250 120.200 0.116 0.000 2.415 186 E HA -0.054 4.296 4.350 -0.001 0.000 0.262 186 E C -0.714 175.583 176.600 -0.504 0.000 1.038 186 E CA -0.479 55.927 56.400 0.011 0.000 0.921 186 E CB 0.478 30.189 29.700 0.018 0.000 0.950 186 E HN 0.364 nan 8.360 nan 0.000 0.438 187 L N 4.680 125.235 121.223 -1.114 0.000 2.700 187 L HA -0.039 4.300 4.340 -0.001 0.000 0.272 187 L C -0.071 176.522 176.870 -0.461 0.000 1.176 187 L CA 0.761 54.966 54.840 -1.058 0.000 0.961 187 L CB -0.047 41.579 42.059 -0.721 0.000 1.249 187 L HN 0.549 nan 8.230 nan 0.000 0.487 188 Q N 4.172 123.710 119.800 -0.436 0.000 2.535 188 Q HA 0.202 4.541 4.340 -0.001 0.000 0.228 188 Q C -0.321 175.577 176.000 -0.169 0.000 1.062 188 Q CA 0.135 55.718 55.803 -0.366 0.000 0.967 188 Q CB 0.665 29.001 28.738 -0.670 0.000 1.273 188 Q HN 0.717 nan 8.270 nan 0.000 0.554 189 E N -1.059 119.098 120.200 -0.071 0.000 2.349 189 E HA 0.560 4.910 4.350 -0.001 0.000 0.290 189 E C -1.366 175.307 176.600 0.122 0.000 0.901 189 E CA -0.310 56.103 56.400 0.021 0.000 0.800 189 E CB 0.998 30.699 29.700 0.003 0.000 1.303 189 E HN 0.699 nan 8.360 nan 0.000 0.397 190 G N 1.522 110.408 108.800 0.144 0.000 2.606 190 G HA2 0.410 4.370 3.960 -0.001 0.000 0.300 190 G HA3 0.410 4.370 3.960 -0.001 0.000 0.300 190 G C -1.044 173.903 174.900 0.078 0.000 1.360 190 G CA -0.580 44.614 45.100 0.157 0.000 0.783 190 G HN 0.298 nan 8.290 nan 0.000 0.484 191 T N 0.446 115.039 114.554 0.064 0.000 2.845 191 T HA 0.430 4.779 4.350 -0.001 0.000 0.288 191 T C -1.087 173.675 174.700 0.105 0.000 0.980 191 T CA 0.180 62.320 62.100 0.067 0.000 1.071 191 T CB 0.972 69.879 68.868 0.065 0.000 0.941 191 T HN 0.408 nan 8.240 nan 0.000 0.487 192 Y N 3.389 123.686 120.300 -0.005 0.000 2.330 192 Y HA 0.569 5.119 4.550 -0.001 0.000 0.336 192 Y C -0.462 175.462 175.900 0.040 0.000 1.036 192 Y CA -0.842 57.264 58.100 0.010 0.000 1.125 192 Y CB 0.971 39.428 38.460 -0.005 0.000 1.194 192 Y HN 0.407 nan 8.280 nan 0.000 0.469 193 V N 9.246 128.919 119.914 -0.401 0.000 2.347 193 V HA 0.332 4.452 4.120 -0.001 0.000 0.280 193 V C -0.412 175.397 176.094 -0.475 0.000 1.021 193 V CA -0.758 61.375 62.300 -0.279 0.000 0.847 193 V CB 0.922 32.648 31.823 -0.162 0.000 0.990 193 V HN 0.977 nan 8.190 nan 0.000 0.444 194 M N 6.813 126.296 119.600 -0.195 0.000 2.217 194 M HA 0.498 4.977 4.480 -0.001 0.000 0.354 194 M C -1.398 174.859 176.300 -0.072 0.000 1.225 194 M CA 0.102 55.355 55.300 -0.078 0.000 1.137 194 M CB 1.333 33.968 32.600 0.058 0.000 1.576 194 M HN 0.535 nan 8.290 nan 0.000 0.461 195 V N 4.920 124.815 119.914 -0.031 0.000 2.623 195 V HA 0.445 4.565 4.120 -0.001 0.000 0.304 195 V C 0.481 176.601 176.094 0.044 0.000 1.054 195 V CA -0.144 62.153 62.300 -0.004 0.000 0.882 195 V CB 1.603 33.415 31.823 -0.017 0.000 1.002 195 V HN 1.115 nan 8.190 nan 0.000 0.424 196 A N 4.548 127.397 122.820 0.049 0.000 1.821 196 A HA 0.240 4.559 4.320 -0.001 0.000 0.215 196 A C 1.567 179.226 177.584 0.124 0.000 1.214 196 A CA 1.169 53.260 52.037 0.089 0.000 0.608 196 A CB -1.216 17.821 19.000 0.062 0.000 0.862 196 A HN 1.470 nan 8.150 nan 0.000 0.448 197 G N -0.273 108.560 108.800 0.054 0.000 2.752 197 G HA2 0.109 4.068 3.960 -0.001 0.000 0.226 197 G HA3 0.109 4.068 3.960 -0.001 0.000 0.226 197 G C -0.909 173.924 174.900 -0.112 0.000 1.185 197 G CA 0.213 45.311 45.100 -0.003 0.000 0.854 197 G HN 0.398 nan 8.290 nan 0.000 0.540 198 P HA 0.002 nan 4.420 nan 0.000 0.222 198 P C 1.124 178.031 177.300 -0.656 0.000 1.157 198 P CA 0.697 63.372 63.100 -0.708 0.000 0.816 198 P CB 0.092 31.393 31.700 -0.666 0.000 0.813 199 S N -0.133 115.329 115.700 -0.396 0.000 2.589 199 S HA 0.216 4.685 4.470 -0.001 0.000 0.265 199 S C -0.031 174.352 174.600 -0.363 0.000 1.342 199 S CA -0.394 57.612 58.200 -0.323 0.000 1.005 199 S CB -0.266 62.851 63.200 -0.139 0.000 0.909 199 S HN -0.128 nan 8.310 nan 0.000 0.555 200 F N 1.475 121.384 119.950 -0.068 0.000 2.377 200 F HA 0.316 4.843 4.527 -0.001 0.000 0.328 200 F C 1.103 176.885 175.800 -0.030 0.000 1.094 200 F CA -0.959 57.015 58.000 -0.043 0.000 1.093 200 F CB 0.716 39.701 39.000 -0.025 0.000 1.214 200 F HN 0.630 nan 8.300 nan 0.000 0.518 201 E N 0.206 120.545 120.200 0.230 0.000 2.418 201 E HA 0.098 4.448 4.350 -0.001 0.000 0.261 201 E C -0.005 176.644 176.600 0.083 0.000 1.070 201 E CA -0.261 56.204 56.400 0.108 0.000 0.931 201 E CB -0.186 29.558 29.700 0.073 0.000 0.954 201 E HN 0.597 nan 8.360 nan 0.000 0.439 202 T N -2.020 112.563 114.554 0.049 0.000 2.824 202 T HA 0.222 4.572 4.350 -0.001 0.000 0.277 202 T C 1.418 176.132 174.700 0.023 0.000 0.975 202 T CA -0.526 61.595 62.100 0.034 0.000 0.966 202 T CB 0.946 69.829 68.868 0.025 0.000 1.054 202 T HN 0.219 nan 8.240 nan 0.000 0.533 203 V N 1.340 121.264 119.914 0.017 0.000 2.343 203 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 203 V C 3.122 179.224 176.094 0.014 0.000 1.051 203 V CA 2.331 64.639 62.300 0.013 0.000 1.036 203 V CB -1.598 30.234 31.823 0.016 0.000 0.654 203 V HN 1.074 nan 8.190 nan 0.000 0.451 204 A N -0.606 122.224 122.820 0.015 0.000 1.978 204 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 204 A C 2.155 179.747 177.584 0.012 0.000 1.170 204 A CA 2.054 54.099 52.037 0.014 0.000 0.636 204 A CB -0.406 18.602 19.000 0.013 0.000 0.810 204 A HN 0.661 nan 8.150 nan 0.000 0.448 205 E N -1.286 118.923 120.200 0.014 0.000 2.051 205 E HA -0.117 4.232 4.350 -0.001 0.000 0.189 205 E C 2.015 178.620 176.600 0.008 0.000 0.979 205 E CA 0.949 57.358 56.400 0.014 0.000 0.803 205 E CB -0.311 29.401 29.700 0.020 0.000 0.761 205 E HN 0.612 nan 8.360 nan 0.000 0.451 206 C N 1.069 120.373 119.300 0.007 0.000 2.403 206 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 206 C C 2.531 177.515 174.990 -0.010 0.000 1.248 206 C CA 0.636 59.651 59.018 -0.006 0.000 1.762 206 C CB -0.853 26.883 27.740 -0.007 0.000 2.014 206 C HN 0.367 nan 8.230 nan 0.000 0.486 207 R N 0.475 120.974 120.500 -0.002 0.000 2.096 207 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 207 R C 2.229 178.528 176.300 -0.001 0.000 1.127 207 R CA 1.697 57.796 56.100 -0.001 0.000 0.968 207 R CB -1.366 28.937 30.300 0.005 0.000 0.861 207 R HN 0.628 nan 8.270 nan 0.000 0.440 208 V N -0.411 119.504 119.914 0.003 0.000 2.667 208 V HA -0.102 4.018 4.120 -0.001 0.000 0.252 208 V C 1.900 177.997 176.094 0.005 0.000 1.065 208 V CA 1.328 63.632 62.300 0.006 0.000 1.083 208 V CB -0.329 31.500 31.823 0.011 0.000 0.692 208 V HN -0.003 nan 8.190 nan 0.000 0.468 209 L N 1.271 122.492 121.223 -0.004 0.000 2.156 209 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 209 L C 2.823 179.679 176.870 -0.024 0.000 1.095 209 L CA 2.364 57.195 54.840 -0.015 0.000 0.770 209 L CB -1.428 40.611 42.059 -0.033 0.000 0.914 209 L HN 0.716 nan 8.230 nan 0.000 0.439 210 Q N 0.034 119.818 119.800 -0.026 0.000 2.046 210 Q HA -0.221 4.119 4.340 -0.001 0.000 0.200 210 Q C 1.915 177.907 176.000 -0.014 0.000 0.975 210 Q CA 1.542 57.326 55.803 -0.031 0.000 0.836 210 Q CB -0.233 28.488 28.738 -0.027 0.000 0.896 210 Q HN 0.399 nan 8.270 nan 0.000 0.428 211 K N 0.123 120.521 120.400 -0.004 0.000 2.097 211 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 211 K C 2.090 178.696 176.600 0.011 0.000 1.049 211 K CA 1.071 57.360 56.287 0.003 0.000 0.933 211 K CB -0.079 32.423 32.500 0.004 0.000 0.717 211 K HN 0.126 nan 8.250 nan 0.000 0.442 212 L N -0.344 120.889 121.223 0.017 0.000 2.191 212 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 212 L C 1.655 178.549 176.870 0.039 0.000 1.103 212 L CA 2.158 57.019 54.840 0.036 0.000 0.769 212 L CB -0.674 41.415 42.059 0.050 0.000 0.908 212 L HN 0.587 nan 8.230 nan 0.000 0.438 213 G N -2.833 105.978 108.800 0.019 0.000 2.255 213 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.196 213 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.196 213 G C 0.578 175.479 174.900 0.003 0.000 0.998 213 G CA 0.019 45.131 45.100 0.019 0.000 0.656 213 G HN 0.646 nan 8.290 nan 0.000 0.490 214 A N 0.290 123.103 122.820 -0.011 0.000 2.507 214 A HA 0.519 4.838 4.320 -0.001 0.000 0.235 214 A C 1.004 178.528 177.584 -0.099 0.000 1.070 214 A CA 1.247 53.258 52.037 -0.044 0.000 0.768 214 A CB 0.289 19.249 19.000 -0.066 0.000 1.011 214 A HN 0.181 nan 8.150 nan 0.000 0.502 215 D N -0.315 120.004 120.400 -0.135 0.000 2.469 215 D HA 0.372 5.012 4.640 -0.001 0.000 0.240 215 D C 0.260 176.326 176.300 -0.389 0.000 1.087 215 D CA 1.344 55.164 54.000 -0.299 0.000 0.876 215 D CB 0.628 41.294 40.800 -0.225 0.000 1.160 215 D HN 0.731 nan 8.370 nan 0.000 0.497 216 A N 0.727 123.430 122.820 -0.195 0.000 2.488 216 A HA 0.549 4.869 4.320 -0.001 0.000 0.298 216 A C -1.341 176.101 177.584 -0.238 0.000 1.044 216 A CA -0.547 51.409 52.037 -0.135 0.000 0.693 216 A CB 2.170 21.212 19.000 0.070 0.000 1.272 216 A HN -0.076 nan 8.150 nan 0.000 0.402 217 V N 1.917 121.711 119.914 -0.201 0.000 2.435 217 V HA 0.903 5.023 4.120 -0.001 0.000 0.290 217 V C 0.347 176.322 176.094 -0.198 0.000 1.030 217 V CA 0.829 62.960 62.300 -0.282 0.000 0.881 217 V CB 1.447 33.199 31.823 -0.117 0.000 0.983 217 V HN 1.703 nan 8.190 nan 0.000 0.445 218 G N 4.623 113.212 108.800 -0.351 0.000 2.682 218 G HA2 0.520 4.480 3.960 -0.001 0.000 0.290 218 G HA3 0.520 4.480 3.960 -0.001 0.000 0.290 218 G C -0.749 174.254 174.900 0.172 0.000 1.425 218 G CA -0.715 44.439 45.100 0.089 0.000 0.807 218 G HN 0.653 nan 8.290 nan 0.000 0.482 219 M N 1.235 121.033 119.600 0.330 0.000 2.685 219 M HA 0.329 4.808 4.480 -0.001 0.000 0.355 219 M C 0.354 176.842 176.300 0.315 0.000 1.197 219 M CA -0.269 55.230 55.300 0.331 0.000 0.947 219 M CB 0.539 33.418 32.600 0.466 0.000 1.346 219 M HN 0.590 nan 8.290 nan 0.000 0.516 220 S N -3.097 112.770 115.700 0.278 0.000 2.930 220 S HA 0.629 5.099 4.470 -0.001 0.000 0.306 220 S C 0.448 175.070 174.600 0.036 0.000 1.238 220 S CA 0.048 58.288 58.200 0.067 0.000 1.000 220 S CB 1.676 64.799 63.200 -0.129 0.000 1.342 220 S HN 0.186 nan 8.310 nan 0.000 0.575 221 T N 0.268 114.766 114.554 -0.094 0.000 13.097 221 T HA -0.284 4.066 4.350 -0.001 0.000 0.418 221 T C 1.404 176.063 174.700 -0.067 0.000 1.446 221 T CA 1.831 63.849 62.100 -0.137 0.000 2.371 221 T CB -2.196 66.463 68.868 -0.347 0.000 2.810 221 T HN 1.090 nan 8.240 nan 0.000 0.655 222 V N 3.077 122.972 119.914 -0.030 0.000 2.250 222 V HA -0.226 3.894 4.120 -0.001 0.000 0.253 222 V C -0.192 175.853 176.094 -0.082 0.000 1.065 222 V CA 3.052 65.308 62.300 -0.074 0.000 1.039 222 V CB -1.719 29.986 31.823 -0.196 0.000 0.647 222 V HN 0.449 nan 8.190 nan 0.000 0.446 223 P HA -0.146 nan 4.420 nan 0.000 0.216 223 P C 1.564 178.816 177.300 -0.081 0.000 1.153 223 P CA 1.502 64.553 63.100 -0.082 0.000 0.858 223 P CB -0.021 31.630 31.700 -0.082 0.000 0.789 224 E N -0.963 119.187 120.200 -0.084 0.000 2.106 224 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 224 E C 1.971 178.531 176.600 -0.067 0.000 0.984 224 E CA 0.837 57.184 56.400 -0.089 0.000 0.806 224 E CB -1.065 28.581 29.700 -0.090 0.000 0.750 224 E HN 0.018 nan 8.360 nan 0.000 0.458 225 V N 1.073 120.967 119.914 -0.033 0.000 2.343 225 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 225 V C 2.162 178.229 176.094 -0.045 0.000 1.051 225 V CA 1.535 63.816 62.300 -0.033 0.000 1.036 225 V CB -0.464 31.396 31.823 0.061 0.000 0.654 225 V HN 0.272 nan 8.190 nan 0.000 0.451 226 I N 0.526 121.091 120.570 -0.009 0.000 2.127 226 I HA -0.230 3.940 4.170 -0.001 0.000 0.241 226 I C 2.571 178.666 176.117 -0.038 0.000 1.075 226 I CA 2.142 63.435 61.300 -0.012 0.000 1.334 226 I CB -0.501 37.482 38.000 -0.027 0.000 1.040 226 I HN 0.381 nan 8.210 nan 0.000 0.405 227 V N 0.009 119.879 119.914 -0.073 0.000 2.719 227 V HA -0.043 4.077 4.120 -0.001 0.000 0.252 227 V C 2.455 178.508 176.094 -0.069 0.000 1.065 227 V CA 1.468 63.718 62.300 -0.083 0.000 1.086 227 V CB -0.359 31.366 31.823 -0.164 0.000 0.700 227 V HN 0.315 nan 8.190 nan 0.000 0.467 228 A N 0.944 123.712 122.820 -0.086 0.000 1.858 228 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 228 A C 2.335 179.868 177.584 -0.085 0.000 1.190 228 A CA 1.720 53.705 52.037 -0.088 0.000 0.617 228 A CB -0.635 18.323 19.000 -0.070 0.000 0.827 228 A HN 0.496 nan 8.150 nan 0.000 0.443 229 R N -0.629 119.828 120.500 -0.073 0.000 2.105 229 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 229 R C 2.114 178.391 176.300 -0.038 0.000 1.135 229 R CA 1.571 57.629 56.100 -0.070 0.000 0.967 229 R CB -1.288 28.962 30.300 -0.083 0.000 0.861 229 R HN 0.869 nan 8.270 nan 0.000 0.442 230 H N -0.176 118.825 119.070 -0.114 0.000 2.422 230 H HA -0.112 4.443 4.556 -0.001 0.000 0.298 230 H C 1.298 176.551 175.328 -0.125 0.000 1.098 230 H CA 1.688 57.674 56.048 -0.103 0.000 1.315 230 H CB 0.295 29.990 29.762 -0.112 0.000 1.382 230 H HN 0.156 nan 8.280 nan 0.000 0.523 231 C N 0.120 119.268 119.300 -0.252 0.000 2.514 231 C HA 0.243 4.703 4.460 -0.001 0.000 0.271 231 C C 1.428 176.209 174.990 -0.348 0.000 1.399 231 C CA 0.712 59.459 59.018 -0.452 0.000 1.765 231 C CB -0.488 26.889 27.740 -0.605 0.000 1.893 231 C HN 0.850 nan 8.230 nan 0.000 0.531 232 G N 1.069 109.751 108.800 -0.197 0.000 2.520 232 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.264 232 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.264 232 G C -0.548 174.308 174.900 -0.073 0.000 1.140 232 G CA -0.468 44.564 45.100 -0.113 0.000 1.012 232 G HN 0.451 nan 8.290 nan 0.000 0.511 233 L N 0.251 121.435 121.223 -0.065 0.000 2.341 233 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 233 L C 1.129 177.994 176.870 -0.009 0.000 1.005 233 L CA -1.168 53.660 54.840 -0.019 0.000 0.818 233 L CB 1.755 43.805 42.059 -0.015 0.000 1.259 233 L HN 0.487 nan 8.230 nan 0.000 0.418 234 R N 2.483 123.000 120.500 0.028 0.000 2.522 234 R HA 0.340 4.680 4.340 -0.001 0.000 0.284 234 R C -1.396 174.948 176.300 0.073 0.000 1.032 234 R CA -0.008 56.126 56.100 0.057 0.000 1.049 234 R CB 0.639 30.995 30.300 0.095 0.000 0.956 234 R HN 0.406 nan 8.270 nan 0.000 0.422 235 V N 6.647 126.601 119.914 0.068 0.000 2.638 235 V HA 0.587 4.706 4.120 -0.001 0.000 0.306 235 V C -0.935 175.281 176.094 0.204 0.000 1.052 235 V CA -0.548 61.776 62.300 0.040 0.000 0.885 235 V CB 1.424 33.178 31.823 -0.115 0.000 0.999 235 V HN 0.784 nan 8.190 nan 0.000 0.424 236 F N 1.985 121.955 119.950 0.034 0.000 2.668 236 F HA 1.013 5.539 4.527 -0.000 0.000 0.309 236 F C -0.210 175.550 175.800 -0.067 0.000 1.117 236 F CA -0.426 57.593 58.000 0.031 0.000 0.951 236 F CB 1.844 40.823 39.000 -0.035 0.000 1.323 236 F HN 0.789 nan 8.300 nan 0.000 0.451 237 G N 0.820 109.471 108.800 -0.250 0.000 2.576 237 G HA2 0.627 4.587 3.960 -0.001 0.000 0.290 237 G HA3 0.627 4.587 3.960 -0.001 0.000 0.290 237 G C -2.515 171.910 174.900 -0.791 0.000 1.442 237 G CA -0.961 43.873 45.100 -0.443 0.000 0.792 237 G HN 0.650 nan 8.290 nan 0.000 0.491 238 F N -0.269 119.660 119.950 -0.035 0.000 2.611 238 F HA 0.797 5.324 4.527 -0.001 0.000 0.324 238 F C 0.499 176.293 175.800 -0.010 0.000 1.061 238 F CA -0.977 57.029 58.000 0.010 0.000 0.954 238 F CB 2.817 41.861 39.000 0.074 0.000 1.301 238 F HN 0.439 nan 8.300 nan 0.000 0.482 239 S N 2.112 117.923 115.700 0.185 0.000 2.756 239 S HA 0.468 4.938 4.470 -0.001 0.000 0.303 239 S C -1.431 173.287 174.600 0.197 0.000 1.135 239 S CA -0.546 57.754 58.200 0.167 0.000 1.066 239 S CB 0.517 63.832 63.200 0.192 0.000 1.008 239 S HN 0.581 nan 8.310 nan 0.000 0.482 240 L N 6.676 128.006 121.223 0.179 0.000 2.456 240 L HA 0.423 4.763 4.340 -0.001 0.000 0.277 240 L C -0.484 176.483 176.870 0.162 0.000 1.124 240 L CA 0.024 54.956 54.840 0.153 0.000 0.880 240 L CB 0.076 42.217 42.059 0.136 0.000 1.192 240 L HN 0.564 nan 8.230 nan 0.000 0.463 241 I N 5.629 126.295 120.570 0.160 0.000 2.372 241 I HA 0.024 4.194 4.170 -0.001 0.000 0.298 241 I C 1.547 177.736 176.117 0.120 0.000 1.137 241 I CA 0.284 61.690 61.300 0.177 0.000 1.314 241 I CB -0.259 37.893 38.000 0.253 0.000 1.444 241 I HN 0.764 nan 8.210 nan 0.000 0.541 242 T N 2.093 116.711 114.554 0.106 0.000 3.129 242 T HA 0.125 4.475 4.350 -0.001 0.000 0.251 242 T C 0.526 175.240 174.700 0.023 0.000 1.117 242 T CA -0.038 62.101 62.100 0.066 0.000 1.034 242 T CB -0.125 68.789 68.868 0.076 0.000 0.968 242 T HN 0.643 nan 8.240 nan 0.000 0.526 243 N N 0.080 118.795 118.700 0.026 0.000 3.386 243 N HA 0.283 5.023 4.740 -0.001 0.000 0.305 243 N C -2.081 173.426 175.510 -0.004 0.000 1.380 243 N CA -0.987 52.053 53.050 -0.015 0.000 0.832 243 N CB 0.842 39.279 38.487 -0.083 0.000 1.714 243 N HN 0.465 nan 8.380 nan 0.000 0.419 244 K N -1.554 118.826 120.400 -0.034 0.000 2.675 244 K HA 0.755 5.075 4.320 -0.001 0.000 0.280 244 K C -1.860 174.713 176.600 -0.045 0.000 0.993 244 K CA -0.857 55.412 56.287 -0.030 0.000 0.863 244 K CB 1.763 34.265 32.500 0.004 0.000 1.438 244 K HN 0.605 nan 8.250 nan 0.000 0.389 245 V N 1.508 121.396 119.914 -0.044 0.000 3.278 245 V HA 0.691 4.811 4.120 -0.001 0.000 0.288 245 V C -1.931 174.147 176.094 -0.027 0.000 1.514 245 V CA -0.294 61.983 62.300 -0.038 0.000 1.051 245 V CB 2.017 33.809 31.823 -0.050 0.000 1.163 245 V HN 1.085 nan 8.190 nan 0.000 0.458 246 I N 1.434 121.996 120.570 -0.014 0.000 2.112 246 I HA 0.428 4.597 4.170 -0.001 0.000 0.306 246 I C -1.105 175.022 176.117 0.017 0.000 1.540 246 I CA -0.005 61.294 61.300 -0.002 0.000 0.669 246 I CB -0.067 37.929 38.000 -0.007 0.000 2.277 246 I HN 0.544 nan 8.210 nan 0.000 0.653 247 M N 1.674 121.284 119.600 0.017 0.000 2.164 247 M HA 0.509 4.989 4.480 -0.001 0.000 0.260 247 M C -0.041 176.280 176.300 0.035 0.000 0.974 247 M CA 0.016 55.342 55.300 0.042 0.000 1.020 247 M CB 1.291 33.912 32.600 0.035 0.000 1.903 247 M HN 0.275 nan 8.290 nan 0.000 0.469 248 D N 2.349 122.788 120.400 0.064 0.000 2.075 248 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 248 D C 0.108 176.450 176.300 0.071 0.000 0.985 248 D CA 1.541 55.575 54.000 0.057 0.000 0.834 248 D CB -0.196 40.643 40.800 0.066 0.000 0.987 248 D HN 0.686 nan 8.370 nan 0.000 0.452 249 Y N 3.083 123.382 120.300 -0.003 0.000 2.686 249 Y HA -0.096 4.454 4.550 -0.001 0.000 0.391 249 Y C -0.216 175.682 175.900 -0.003 0.000 1.401 249 Y CA 0.035 58.134 58.100 -0.002 0.000 1.937 249 Y CB -1.191 37.268 38.460 -0.002 0.000 1.459 249 Y HN -0.013 nan 8.280 nan 0.000 0.418 250 E N 2.797 122.884 120.200 -0.188 0.000 4.675 250 E HA -0.221 4.128 4.350 -0.001 0.000 0.163 250 E C 0.821 177.311 176.600 -0.183 0.000 1.720 250 E CA 0.833 57.093 56.400 -0.233 0.000 1.052 250 E CB -0.865 28.615 29.700 -0.366 0.000 1.047 250 E HN 0.824 nan 8.360 nan 0.000 0.344 251 S N 3.112 118.754 115.700 -0.096 0.000 2.359 251 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 251 S C 1.844 176.396 174.600 -0.080 0.000 1.039 251 S CA 0.977 59.136 58.200 -0.069 0.000 1.042 251 S CB -0.049 63.126 63.200 -0.042 0.000 0.915 251 S HN 0.618 nan 8.310 nan 0.000 0.439 252 L N -0.879 120.295 121.223 -0.081 0.000 3.370 252 L HA -0.379 3.961 4.340 -0.001 0.000 0.308 252 L C 1.225 178.063 176.870 -0.054 0.000 4.222 252 L CA 2.851 57.646 54.840 -0.074 0.000 1.163 252 L CB -1.719 40.287 42.059 -0.088 0.000 3.373 252 L HN 0.436 nan 8.230 nan 0.000 0.809 253 E N -0.553 119.615 120.200 -0.053 0.000 2.288 253 E HA 0.024 4.374 4.350 -0.001 0.000 0.200 253 E C 0.757 177.327 176.600 -0.050 0.000 0.880 253 E CA 0.518 56.889 56.400 -0.048 0.000 0.971 253 E CB 0.055 29.726 29.700 -0.048 0.000 0.954 253 E HN 0.528 nan 8.360 nan 0.000 0.489 254 K N 0.424 120.792 120.400 -0.053 0.000 2.927 254 K HA -0.304 4.015 4.320 -0.001 0.000 0.265 254 K C 0.183 176.737 176.600 -0.077 0.000 1.037 254 K CA 1.058 57.313 56.287 -0.054 0.000 0.783 254 K CB -2.796 29.683 32.500 -0.035 0.000 1.211 254 K HN 0.431 nan 8.250 nan 0.000 0.470 255 A N -0.244 122.519 122.820 -0.095 0.000 6.076 255 A HA -0.125 4.195 4.320 -0.001 0.000 0.244 255 A C 0.930 178.456 177.584 -0.097 0.000 2.254 255 A CA 2.569 54.523 52.037 -0.139 0.000 0.704 255 A CB -1.740 17.102 19.000 -0.265 0.000 0.977 255 A HN 1.639 nan 8.150 nan 0.000 0.353 256 N N -4.376 114.257 118.700 -0.112 0.000 2.500 256 N HA 0.251 4.991 4.740 -0.001 0.000 0.306 256 N C 0.457 176.039 175.510 0.121 0.000 0.811 256 N CA 1.349 54.403 53.050 0.005 0.000 1.146 256 N CB 0.181 38.672 38.487 0.005 0.000 2.366 256 N HN 2.471 nan 8.380 nan 0.000 1.226 257 H N -0.612 118.415 119.070 -0.071 0.000 3.777 257 H HA -0.127 4.428 4.556 -0.001 0.000 0.114 257 H C 0.484 175.821 175.328 0.015 0.000 0.627 257 H CA 1.827 57.883 56.048 0.013 0.000 0.788 257 H CB -1.405 28.491 29.762 0.223 0.000 0.374 257 H HN 0.267 nan 8.280 nan 0.000 0.643 258 E N 2.047 122.156 120.200 -0.153 0.000 2.401 258 E HA -0.085 4.264 4.350 -0.001 0.000 0.199 258 E C 1.516 178.015 176.600 -0.169 0.000 1.023 258 E CA 1.717 58.009 56.400 -0.179 0.000 0.859 258 E CB -0.188 29.483 29.700 -0.049 0.000 0.780 258 E HN 0.824 nan 8.360 nan 0.000 0.523 259 E N 1.066 121.172 120.200 -0.156 0.000 2.158 259 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 259 E C 1.037 177.556 176.600 -0.135 0.000 0.982 259 E CA 0.724 57.051 56.400 -0.121 0.000 0.823 259 E CB -0.701 28.933 29.700 -0.110 0.000 0.766 259 E HN 0.270 nan 8.360 nan 0.000 0.468 260 V N 1.336 121.128 119.914 -0.202 0.000 2.479 260 V HA 0.345 4.465 4.120 -0.001 0.000 0.281 260 V C 0.406 176.423 176.094 -0.129 0.000 1.031 260 V CA 0.227 62.444 62.300 -0.139 0.000 1.038 260 V CB 0.190 31.976 31.823 -0.061 0.000 0.981 260 V HN 0.547 nan 8.190 nan 0.000 0.478 261 L N 3.083 124.279 121.223 -0.045 0.000 3.727 261 L HA 0.557 4.897 4.340 -0.001 0.000 0.408 261 L C 0.994 177.871 176.870 0.012 0.000 0.948 261 L CA 0.115 54.945 54.840 -0.017 0.000 1.783 261 L CB -0.939 41.099 42.059 -0.035 0.000 2.507 261 L HN 1.728 nan 8.230 nan 0.000 0.572 262 A N 1.509 124.334 122.820 0.009 0.000 2.415 262 A HA 0.255 4.575 4.320 -0.001 0.000 0.292 262 A C 1.361 178.960 177.584 0.026 0.000 1.452 262 A CA 1.354 53.406 52.037 0.025 0.000 0.750 262 A CB -2.036 16.992 19.000 0.047 0.000 1.099 262 A HN 2.389 nan 8.150 nan 0.000 0.391 263 A N -2.331 120.498 122.820 0.014 0.000 2.667 263 A HA 0.231 4.551 4.320 -0.001 0.000 0.298 263 A C 2.079 179.676 177.584 0.022 0.000 1.483 263 A CA 1.458 53.505 52.037 0.016 0.000 0.738 263 A CB -2.288 16.724 19.000 0.020 0.000 1.067 263 A HN 2.931 nan 8.150 nan 0.000 0.451 264 G N 0.474 109.285 108.800 0.018 0.000 3.982 264 G HA2 -0.461 3.499 3.960 -0.001 0.000 0.261 264 G HA3 -0.461 3.499 3.960 -0.001 0.000 0.261 264 G C 1.311 176.231 174.900 0.033 0.000 0.858 264 G CA 1.811 46.926 45.100 0.026 0.000 0.716 264 G HN 1.185 nan 8.290 nan 0.000 1.446 265 K N -0.464 119.953 120.400 0.028 0.000 2.090 265 K HA -0.339 3.980 4.320 -0.001 0.000 0.218 265 K C 2.805 179.424 176.600 0.032 0.000 1.055 265 K CA 2.672 58.976 56.287 0.029 0.000 0.941 265 K CB -0.372 32.141 32.500 0.022 0.000 0.722 265 K HN 0.547 nan 8.250 nan 0.000 0.458 266 Q N -0.424 119.393 119.800 0.028 0.000 1.906 266 Q HA -0.214 4.125 4.340 -0.001 0.000 0.221 266 Q C 2.052 178.078 176.000 0.043 0.000 1.021 266 Q CA 2.613 58.434 55.803 0.030 0.000 0.880 266 Q CB -0.633 28.120 28.738 0.025 0.000 0.966 266 Q HN 0.502 nan 8.270 nan 0.000 0.418 267 A N 0.095 122.945 122.820 0.049 0.000 1.930 267 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 267 A C 2.249 179.879 177.584 0.078 0.000 1.175 267 A CA 1.735 53.812 52.037 0.067 0.000 0.627 267 A CB -1.080 17.958 19.000 0.064 0.000 0.815 267 A HN 0.414 nan 8.150 nan 0.000 0.443 268 A N -0.641 122.220 122.820 0.068 0.000 1.908 268 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 268 A C 2.132 179.758 177.584 0.070 0.000 1.181 268 A CA 1.751 53.831 52.037 0.072 0.000 0.627 268 A CB -0.601 18.437 19.000 0.063 0.000 0.818 268 A HN 0.647 nan 8.150 nan 0.000 0.445 269 Q N -0.807 119.029 119.800 0.059 0.000 2.061 269 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 269 Q C 2.215 178.256 176.000 0.069 0.000 0.984 269 Q CA 1.975 57.810 55.803 0.054 0.000 0.846 269 Q CB -0.184 28.577 28.738 0.039 0.000 0.902 269 Q HN 0.691 nan 8.270 nan 0.000 0.421 270 K N 0.906 121.355 120.400 0.081 0.000 2.026 270 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 270 K C 1.913 178.621 176.600 0.179 0.000 1.048 270 K CA 1.034 57.388 56.287 0.111 0.000 0.929 270 K CB -0.452 32.124 32.500 0.126 0.000 0.713 270 K HN 0.152 nan 8.250 nan 0.000 0.439 271 L N 1.088 122.413 121.223 0.169 0.000 2.191 271 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 271 L C 1.541 178.491 176.870 0.133 0.000 1.103 271 L CA 1.942 56.892 54.840 0.184 0.000 0.769 271 L CB -0.545 41.598 42.059 0.140 0.000 0.908 271 L HN 0.402 nan 8.230 nan 0.000 0.438 272 E N -0.212 120.050 120.200 0.102 0.000 2.028 272 E HA -0.278 4.072 4.350 -0.001 0.000 0.190 272 E C 2.048 178.691 176.600 0.071 0.000 0.984 272 E CA 1.457 57.897 56.400 0.066 0.000 0.800 272 E CB -0.113 29.620 29.700 0.054 0.000 0.758 272 E HN 0.696 nan 8.360 nan 0.000 0.448 273 Q N 0.522 120.378 119.800 0.093 0.000 2.096 273 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 273 Q C 2.101 178.188 176.000 0.145 0.000 0.982 273 Q CA 1.490 57.347 55.803 0.090 0.000 0.850 273 Q CB -0.558 28.220 28.738 0.068 0.000 0.901 273 Q HN 0.206 nan 8.270 nan 0.000 0.422 274 F N 1.929 121.876 119.950 -0.006 0.000 2.065 274 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 274 F C 2.082 177.851 175.800 -0.052 0.000 1.112 274 F CA 1.200 59.191 58.000 -0.015 0.000 1.212 274 F CB -0.736 38.281 39.000 0.028 0.000 0.975 274 F HN -0.023 nan 8.300 nan 0.000 0.476 275 V N -0.695 119.102 119.914 -0.194 0.000 2.332 275 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 275 V C 2.746 178.801 176.094 -0.066 0.000 1.055 275 V CA 2.088 64.257 62.300 -0.218 0.000 1.038 275 V CB -1.144 30.622 31.823 -0.096 0.000 0.651 275 V HN 0.503 nan 8.190 nan 0.000 0.450 276 S N -0.508 115.187 115.700 -0.009 0.000 2.368 276 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 276 S C 1.896 176.515 174.600 0.031 0.000 1.030 276 S CA 1.694 59.907 58.200 0.022 0.000 0.999 276 S CB -0.353 62.867 63.200 0.034 0.000 0.844 276 S HN 0.528 nan 8.310 nan 0.000 0.459 277 I N 1.458 122.054 120.570 0.043 0.000 2.208 277 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 277 I C 2.085 178.223 176.117 0.034 0.000 1.097 277 I CA 1.074 62.410 61.300 0.059 0.000 1.363 277 I CB -0.421 37.652 38.000 0.121 0.000 1.051 277 I HN 0.302 nan 8.210 nan 0.000 0.413 278 L N 0.050 121.260 121.223 -0.023 0.000 2.349 278 L HA -0.222 4.118 4.340 -0.001 0.000 0.220 278 L C 2.587 179.487 176.870 0.050 0.000 1.130 278 L CA 0.702 55.524 54.840 -0.031 0.000 0.791 278 L CB -0.429 41.563 42.059 -0.112 0.000 0.918 278 L HN 0.363 nan 8.230 nan 0.000 0.444 279 M N -0.584 119.055 119.600 0.065 0.000 2.202 279 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 279 M C 2.441 178.779 176.300 0.063 0.000 1.063 279 M CA 1.739 57.088 55.300 0.082 0.000 1.097 279 M CB -1.180 31.463 32.600 0.072 0.000 1.382 279 M HN 0.287 nan 8.290 nan 0.000 0.413 280 A N -0.970 121.877 122.820 0.044 0.000 2.119 280 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 280 A C 2.137 179.733 177.584 0.021 0.000 1.153 280 A CA 1.287 53.343 52.037 0.032 0.000 0.692 280 A CB -0.410 18.608 19.000 0.029 0.000 0.799 280 A HN 0.466 nan 8.150 nan 0.000 0.458 281 S N -0.602 115.104 115.700 0.009 0.000 2.557 281 S HA 0.350 4.820 4.470 -0.001 0.000 0.223 281 S C 0.243 174.824 174.600 -0.032 0.000 0.969 281 S CA -0.265 57.923 58.200 -0.020 0.000 0.927 281 S CB -0.118 63.052 63.200 -0.051 0.000 0.806 281 S HN 0.450 nan 8.310 nan 0.000 0.489 282 I N 3.308 123.887 120.570 0.014 0.000 2.312 282 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 282 I C -2.570 173.571 176.117 0.041 0.000 1.008 282 I CA -2.581 58.744 61.300 0.042 0.000 1.226 282 I CB 1.269 39.343 38.000 0.124 0.000 1.371 282 I HN -0.163 nan 8.210 nan 0.000 0.468 283 P HA -0.107 nan 4.420 nan 0.000 0.261 283 P C -0.615 176.708 177.300 0.039 0.000 1.165 283 P CA 0.006 63.123 63.100 0.028 0.000 0.759 283 P CB 0.333 32.048 31.700 0.025 0.000 0.772 284 L N 7.926 129.169 121.223 0.034 0.000 2.350 284 L HA 0.312 4.652 4.340 -0.001 0.000 0.275 284 L C -1.219 175.673 176.870 0.036 0.000 1.099 284 L CA -2.022 52.841 54.840 0.039 0.000 0.808 284 L CB 0.531 42.610 42.059 0.033 0.000 1.149 284 L HN 0.342 nan 8.230 nan 0.000 0.442 285 P HA -0.150 nan 4.420 nan 0.000 0.226 285 P C 0.222 177.540 177.300 0.030 0.000 1.146 285 P CA 1.006 64.129 63.100 0.038 0.000 0.773 285 P CB 0.218 31.944 31.700 0.043 0.000 0.772 286 D N -0.235 120.182 120.400 0.028 0.000 2.392 286 D HA -0.081 4.559 4.640 -0.001 0.000 0.228 286 D C 1.425 177.736 176.300 0.018 0.000 1.003 286 D CA 0.679 54.692 54.000 0.021 0.000 0.917 286 D CB -0.172 40.639 40.800 0.019 0.000 0.890 286 D HN -0.033 nan 8.370 nan 0.000 0.532 287 K N -0.329 120.083 120.400 0.019 0.000 3.443 287 K HA -0.320 4.000 4.320 -0.001 0.000 0.323 287 K C 0.074 176.682 176.600 0.014 0.000 0.757 287 K CA 1.412 57.709 56.287 0.016 0.000 1.417 287 K CB -1.628 30.881 32.500 0.014 0.000 1.338 287 K HN 0.416 nan 8.250 nan 0.000 0.459 288 A N -0.555 122.273 122.820 0.013 0.000 1.641 288 A HA 0.223 4.543 4.320 -0.001 0.000 0.211 288 A C 0.342 177.931 177.584 0.009 0.000 1.300 288 A CA 1.843 53.886 52.037 0.011 0.000 0.653 288 A CB -1.885 17.122 19.000 0.012 0.000 1.164 288 A HN 2.024 nan 8.150 nan 0.000 0.206 289 S N 0.000 115.704 115.700 0.007 0.000 2.498 289 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 289 S CA 0.000 58.203 58.200 0.006 0.000 1.107 289 S CB 0.000 63.204 63.200 0.006 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517