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 3ckc_1_B DATA FIRST_RESID 42 DATA SEQUENCE FDQQGVFVKG YAMLGVTGXX XXXXXXXXDG QDEGESGFYR TTFNCNELPT DATA SEQUENCE DECLWAWQKN QDIPQLTSIS WSPSSQRTEW VYVRLGYDIT QYNFFLDQTE DATA SEQUENCE GMTDAETLRQ RAEIRFLRAL HYWYFLDLFG KAPFKEHFSN DLPVEKKGTE DATA SEQUENCE LYTYIQNELN EIEADMYEPR QAPFGRADKA ANWLLRARLY LNAGVYTGQT DATA SEQUENCE DYAKAEEYAS KVIGSAYKLC TNYSELFMAD NDENENAMQE IILPIRQDGV DATA SEQUENCE KTRNYGGSTY LVCGTRVAGM PRMGTTNGWS XIFARAAMVQ KFFSNLEDVP DATA SEQUENCE MLPADVEIPT KGLDTDEQID AFDAEHGIRT EDMIKAAGDD RALLYSGVGG DATA SEQUENCE GRRKIQTDAI SGFTDGLSIV KWQNYRSDGK PVSHATYPDT DIPLFRLAEA DATA SEQUENCE YLTRAEAIFR QGGDATGDIN ELRKRANCTR KVQTVTEQEL IDEWAREFYL DATA SEQUENCE EGRRRSDLVR FGMFTTNKYL WDWKGGAMNG TSVASYYNKY PIPVSDINNN DATA SEQUENCE RNMSQNEGYK 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 42 F HA 0.000 nan 4.527 nan 0.000 0.279 42 F C 0.000 175.820 175.800 0.033 0.000 0.967 42 F CA 0.000 58.030 58.000 0.050 0.000 1.383 42 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 43 D N 5.738 125.849 120.400 -0.482 0.000 2.485 43 D HA 0.127 4.764 4.640 -0.006 0.000 0.221 43 D C 0.972 176.828 176.300 -0.740 0.000 1.112 43 D CA 0.166 53.907 54.000 -0.431 0.000 0.911 43 D CB 1.328 42.023 40.800 -0.175 0.000 1.019 43 D HN 0.896 nan 8.370 nan 0.000 0.516 44 Q N 2.508 121.755 119.800 -0.921 0.000 2.062 44 Q HA -0.312 4.025 4.340 -0.006 0.000 0.209 44 Q C 1.521 177.505 176.000 -0.027 0.000 0.996 44 Q CA 1.834 57.269 55.803 -0.613 0.000 0.859 44 Q CB 0.222 28.845 28.738 -0.192 0.000 0.920 44 Q HN 0.359 nan 8.270 nan 0.000 0.415 45 Q N -0.343 119.448 119.800 -0.014 0.000 2.084 45 Q HA -0.093 4.244 4.340 -0.006 0.000 0.202 45 Q C 1.873 177.952 176.000 0.132 0.000 0.978 45 Q CA 2.121 57.992 55.803 0.112 0.000 0.844 45 Q CB -0.888 27.884 28.738 0.057 0.000 0.898 45 Q HN 0.517 nan 8.270 nan 0.000 0.426 46 G N -0.648 108.166 108.800 0.024 0.000 2.418 46 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.217 46 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.217 46 G C 1.417 176.357 174.900 0.067 0.000 1.158 46 G CA 1.036 46.152 45.100 0.027 0.000 0.771 46 G HN 0.314 nan 8.290 nan 0.000 0.545 47 V N 0.297 120.264 119.914 0.089 0.000 2.427 47 V HA -0.070 4.046 4.120 -0.006 0.000 0.248 47 V C 2.288 178.515 176.094 0.223 0.000 1.051 47 V CA 1.514 63.944 62.300 0.216 0.000 1.048 47 V CB -0.576 31.495 31.823 0.414 0.000 0.666 47 V HN 0.359 nan 8.190 nan 0.000 0.456 48 F N 0.999 120.995 119.950 0.078 0.000 2.102 48 F HA -0.157 4.366 4.527 -0.006 0.000 0.298 48 F C 2.235 178.040 175.800 0.010 0.000 1.105 48 F CA 1.730 59.648 58.000 -0.136 0.000 1.239 48 F CB -0.476 38.494 39.000 -0.050 0.000 0.991 48 F HN -0.031 nan 8.300 nan 0.000 0.474 49 V N 0.987 120.905 119.914 0.008 0.000 2.332 49 V HA -0.331 3.785 4.120 -0.006 0.000 0.248 49 V C 2.524 178.580 176.094 -0.063 0.000 1.055 49 V CA 2.306 64.564 62.300 -0.069 0.000 1.038 49 V CB -0.852 30.984 31.823 0.021 0.000 0.651 49 V HN 0.358 nan 8.190 nan 0.000 0.450 50 K N 0.316 120.701 120.400 -0.025 0.000 2.147 50 K HA -0.135 4.181 4.320 -0.006 0.000 0.205 50 K C 2.160 178.727 176.600 -0.055 0.000 1.049 50 K CA 1.484 57.757 56.287 -0.023 0.000 0.936 50 K CB -0.543 31.959 32.500 0.004 0.000 0.722 50 K HN 0.489 nan 8.250 nan 0.000 0.446 51 G N 0.047 108.792 108.800 -0.093 0.000 2.440 51 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.218 51 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.218 51 G C 1.137 175.975 174.900 -0.102 0.000 1.154 51 G CA 0.938 46.000 45.100 -0.063 0.000 0.767 51 G HN 0.332 nan 8.290 nan 0.000 0.552 52 Y N 0.921 121.087 120.300 -0.225 0.000 2.286 52 Y HA 0.226 4.772 4.550 -0.006 0.000 0.293 52 Y C 3.071 178.897 175.900 -0.123 0.000 1.124 52 Y CA 0.599 58.578 58.100 -0.202 0.000 1.178 52 Y CB -0.179 38.095 38.460 -0.310 0.000 1.010 52 Y HN 0.253 nan 8.280 nan 0.000 0.536 53 A N -0.063 122.781 122.820 0.040 0.000 2.024 53 A HA -0.224 4.093 4.320 -0.006 0.000 0.220 53 A C 2.140 179.734 177.584 0.017 0.000 1.164 53 A CA 1.645 53.693 52.037 0.017 0.000 0.643 53 A CB -0.790 18.207 19.000 -0.004 0.000 0.806 53 A HN 0.464 nan 8.150 nan 0.000 0.451 54 M N -0.539 119.059 119.600 -0.003 0.000 2.446 54 M HA -0.072 4.404 4.480 -0.006 0.000 0.263 54 M C 1.619 177.938 176.300 0.031 0.000 1.066 54 M CA 0.939 56.242 55.300 0.005 0.000 1.087 54 M CB -0.444 32.123 32.600 -0.055 0.000 1.406 54 M HN 0.392 nan 8.290 nan 0.000 0.459 55 L N -1.209 120.013 121.223 -0.002 0.000 2.217 55 L HA -0.013 4.323 4.340 -0.006 0.000 0.211 55 L C 2.099 179.120 176.870 0.252 0.000 1.107 55 L CA 0.899 55.756 54.840 0.029 0.000 0.783 55 L CB -0.518 41.537 42.059 -0.007 0.000 0.919 55 L HN 0.374 nan 8.230 nan 0.000 0.442 56 G N -1.361 107.522 108.800 0.139 0.000 3.441 56 G HA2 0.373 4.329 3.960 -0.006 0.000 0.263 56 G HA3 0.373 4.329 3.960 -0.006 0.000 0.263 56 G C -0.335 174.612 174.900 0.080 0.000 1.014 56 G CA 0.102 45.268 45.100 0.110 0.000 0.833 56 G HN 0.024 nan 8.290 nan 0.000 0.514 57 V N 0.182 120.143 119.914 0.079 0.000 3.242 57 V HA 0.765 4.881 4.120 -0.006 0.000 0.298 57 V C -0.424 175.692 176.094 0.038 0.000 1.352 57 V CA 0.121 62.455 62.300 0.056 0.000 1.052 57 V CB 2.250 34.082 31.823 0.016 0.000 1.101 57 V HN 0.391 nan 8.190 nan 0.000 0.446 58 T N 1.128 115.699 114.554 0.028 0.000 2.762 58 T HA 0.871 5.217 4.350 -0.006 0.000 0.272 58 T C 0.180 174.792 174.700 -0.148 0.000 0.982 58 T CA -0.135 61.946 62.100 -0.032 0.000 1.013 58 T CB 1.533 70.408 68.868 0.012 0.000 1.309 58 T HN 1.339 nan 8.240 nan 0.000 0.572 71 G N 0.936 109.607 108.800 -0.216 0.000 2.664 71 G HA2 0.171 4.127 3.960 -0.006 0.000 0.242 71 G HA3 0.171 4.127 3.960 -0.006 0.000 0.242 71 G C 1.234 175.642 174.900 -0.819 0.000 1.225 71 G CA 0.050 44.886 45.100 -0.440 0.000 0.849 71 G HN 0.080 nan 8.290 nan 0.000 0.581 72 Q N -0.185 118.892 119.800 -1.206 0.000 2.291 72 Q HA -0.090 4.246 4.340 -0.006 0.000 0.205 72 Q C 1.546 177.142 176.000 -0.673 0.000 0.970 72 Q CA 2.060 56.932 55.803 -1.552 0.000 0.876 72 Q CB -0.075 28.021 28.738 -1.071 0.000 0.935 72 Q HN 0.712 nan 8.270 nan 0.000 0.455 73 D N 0.983 121.125 120.400 -0.430 0.000 2.234 73 D HA -0.180 4.456 4.640 -0.006 0.000 0.205 73 D C 1.162 177.281 176.300 -0.302 0.000 0.962 73 D CA 0.821 54.656 54.000 -0.276 0.000 0.855 73 D CB -0.073 40.620 40.800 -0.180 0.000 0.951 73 D HN 0.520 nan 8.370 nan 0.000 0.500 74 E N 0.721 120.708 120.200 -0.355 0.000 2.065 74 E HA -0.149 4.197 4.350 -0.006 0.000 0.201 74 E C 1.788 178.204 176.600 -0.308 0.000 1.016 74 E CA 1.516 57.696 56.400 -0.367 0.000 0.818 74 E CB -0.281 29.031 29.700 -0.647 0.000 0.749 74 E HN 0.472 nan 8.360 nan 0.000 0.453 75 G N 1.117 109.712 108.800 -0.342 0.000 3.707 75 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.286 75 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.286 75 G C 0.789 175.603 174.900 -0.143 0.000 1.112 75 G CA -0.178 44.846 45.100 -0.127 0.000 0.861 75 G HN 0.281 nan 8.290 nan 0.000 0.534 76 E N 0.235 120.283 120.200 -0.253 0.000 2.333 76 E HA -0.146 4.200 4.350 -0.006 0.000 0.198 76 E C 2.010 178.395 176.600 -0.358 0.000 1.007 76 E CA 1.246 57.464 56.400 -0.304 0.000 0.845 76 E CB -0.138 29.315 29.700 -0.411 0.000 0.766 76 E HN 0.399 nan 8.360 nan 0.000 0.507 77 S N 0.405 115.880 115.700 -0.375 0.000 2.593 77 S HA 0.129 4.596 4.470 -0.006 0.000 0.217 77 S C 1.147 175.668 174.600 -0.131 0.000 0.966 77 S CA -0.187 57.812 58.200 -0.334 0.000 0.914 77 S CB -0.007 62.975 63.200 -0.363 0.000 0.776 77 S HN 0.329 nan 8.310 nan 0.000 0.523 78 G N 0.778 109.538 108.800 -0.066 0.000 2.554 78 G HA2 0.334 4.290 3.960 -0.006 0.000 0.238 78 G HA3 0.334 4.290 3.960 -0.006 0.000 0.238 78 G C 0.214 175.151 174.900 0.062 0.000 1.259 78 G CA -0.455 44.665 45.100 0.033 0.000 0.843 78 G HN 0.268 nan 8.290 nan 0.000 0.582 79 F N 1.778 121.723 119.950 -0.007 0.000 2.065 79 F HA -0.207 4.316 4.527 -0.006 0.000 0.298 79 F C 2.144 177.905 175.800 -0.065 0.000 1.112 79 F CA 2.057 60.022 58.000 -0.059 0.000 1.212 79 F CB -0.399 38.587 39.000 -0.022 0.000 0.975 79 F HN 0.549 nan 8.300 nan 0.000 0.476 80 Y N 1.078 121.290 120.300 -0.147 0.000 2.133 80 Y HA -0.139 4.407 4.550 -0.006 0.000 0.287 80 Y C 2.703 178.535 175.900 -0.113 0.000 1.134 80 Y CA 2.059 60.028 58.100 -0.218 0.000 1.133 80 Y CB -0.439 38.042 38.460 0.035 0.000 0.987 80 Y HN -0.045 nan 8.280 nan 0.000 0.502 81 R N -0.639 119.888 120.500 0.045 0.000 2.081 81 R HA -0.155 4.182 4.340 -0.006 0.000 0.235 81 R C 2.318 178.605 176.300 -0.022 0.000 1.131 81 R CA 2.083 58.197 56.100 0.023 0.000 0.960 81 R CB -0.912 29.362 30.300 -0.042 0.000 0.856 81 R HN 0.520 nan 8.270 nan 0.000 0.436 82 T N -1.187 113.314 114.554 -0.088 0.000 2.777 82 T HA -0.149 4.198 4.350 -0.006 0.000 0.266 82 T C 2.181 176.760 174.700 -0.201 0.000 1.040 82 T CA 1.762 63.815 62.100 -0.077 0.000 1.141 82 T CB -0.714 68.130 68.868 -0.039 0.000 0.868 82 T HN 0.384 nan 8.240 nan 0.000 0.444 83 T N -0.386 113.931 114.554 -0.395 0.000 2.821 83 T HA -0.017 4.330 4.350 -0.006 0.000 0.267 83 T C 1.665 176.217 174.700 -0.247 0.000 1.046 83 T CA 0.880 62.712 62.100 -0.447 0.000 1.139 83 T CB -0.954 67.378 68.868 -0.893 0.000 0.871 83 T HN 0.330 nan 8.240 nan 0.000 0.454 84 F N 3.394 123.089 119.950 -0.424 0.000 2.069 84 F HA -0.076 4.447 4.527 -0.007 0.000 0.298 84 F C 2.072 177.845 175.800 -0.045 0.000 1.113 84 F CA 1.540 59.381 58.000 -0.266 0.000 1.214 84 F CB -0.614 38.178 39.000 -0.347 0.000 0.978 84 F HN 0.045 nan 8.300 nan 0.000 0.474 85 N N 0.045 118.934 118.700 0.315 0.000 2.166 85 N HA -0.188 4.549 4.740 -0.006 0.000 0.186 85 N C 2.004 177.534 175.510 0.033 0.000 1.019 85 N CA 1.694 54.894 53.050 0.249 0.000 0.856 85 N CB -1.123 37.502 38.487 0.230 0.000 0.993 85 N HN 0.356 nan 8.380 nan 0.000 0.426 86 C N 0.511 119.745 119.300 -0.109 0.000 2.432 86 C HA 0.004 4.460 4.460 -0.006 0.000 0.280 86 C C 1.928 176.899 174.990 -0.031 0.000 1.353 86 C CA 0.396 59.294 59.018 -0.200 0.000 1.766 86 C CB -1.333 26.046 27.740 -0.601 0.000 1.924 86 C HN 0.514 nan 8.230 nan 0.000 0.509 87 N N -0.507 118.132 118.700 -0.102 0.000 2.280 87 N HA 0.009 4.745 4.740 -0.006 0.000 0.192 87 N C 1.446 176.868 175.510 -0.148 0.000 1.109 87 N CA 0.218 53.200 53.050 -0.113 0.000 0.855 87 N CB 0.262 38.681 38.487 -0.113 0.000 0.974 87 N HN 0.538 nan 8.380 nan 0.000 0.482 88 E N 0.175 120.281 120.200 -0.157 0.000 2.520 88 E HA 0.140 4.486 4.350 -0.006 0.000 0.201 88 E C 1.808 178.433 176.600 0.042 0.000 0.894 88 E CA 0.031 56.329 56.400 -0.170 0.000 1.161 88 E CB 0.082 29.451 29.700 -0.552 0.000 1.137 88 E HN 0.160 nan 8.360 nan 0.000 0.510 89 L N 2.330 123.639 121.223 0.143 0.000 2.081 89 L HA -0.117 4.219 4.340 -0.006 0.000 0.212 89 L C -0.536 176.486 176.870 0.254 0.000 1.080 89 L CA 1.447 56.423 54.840 0.226 0.000 0.754 89 L CB -1.444 40.765 42.059 0.250 0.000 0.893 89 L HN 0.129 nan 8.230 nan 0.000 0.433 90 P HA 0.019 nan 4.420 nan 0.000 0.255 90 P C 0.720 178.310 177.300 0.484 0.000 1.248 90 P CA 0.571 63.934 63.100 0.439 0.000 0.807 90 P CB -0.073 32.027 31.700 0.667 0.000 1.150 91 T N -1.569 113.150 114.554 0.274 0.000 2.867 91 T HA 0.149 4.495 4.350 -0.006 0.000 0.286 91 T C 1.096 175.492 174.700 -0.506 0.000 1.022 91 T CA -0.311 61.745 62.100 -0.072 0.000 0.933 91 T CB 0.372 69.165 68.868 -0.125 0.000 1.280 91 T HN -0.116 nan 8.240 nan 0.000 0.566 92 D N -1.037 118.658 120.400 -1.175 0.000 2.355 92 D HA -0.025 4.611 4.640 -0.006 0.000 0.218 92 D C 1.333 177.454 176.300 -0.299 0.000 1.004 92 D CA 0.422 53.810 54.000 -1.020 0.000 0.880 92 D CB -0.204 39.964 40.800 -1.053 0.000 0.911 92 D HN 0.789 nan 8.370 nan 0.000 0.528 93 E N -0.314 119.780 120.200 -0.177 0.000 2.076 93 E HA 0.045 4.392 4.350 -0.006 0.000 0.190 93 E C 0.898 177.541 176.600 0.072 0.000 0.979 93 E CA 0.912 57.313 56.400 0.001 0.000 0.807 93 E CB 0.256 29.997 29.700 0.069 0.000 0.761 93 E HN 0.503 nan 8.360 nan 0.000 0.454 94 C N -1.183 118.149 119.300 0.053 0.000 3.323 94 C HA 0.811 5.268 4.460 -0.006 0.000 0.324 94 C C -1.505 173.475 174.990 -0.017 0.000 1.428 94 C CA -1.345 57.702 59.018 0.048 0.000 1.368 94 C CB 0.957 28.770 27.740 0.121 0.000 1.731 94 C HN 0.196 nan 8.230 nan 0.000 0.455 95 L N 1.523 122.600 121.223 -0.243 0.000 2.431 95 L HA 0.606 4.942 4.340 -0.006 0.000 0.266 95 L C -0.991 175.628 176.870 -0.418 0.000 0.978 95 L CA -0.471 54.170 54.840 -0.332 0.000 0.822 95 L CB 1.881 43.620 42.059 -0.533 0.000 1.310 95 L HN 0.998 nan 8.230 nan 0.000 0.409 96 W N 5.337 126.486 121.300 -0.251 0.000 2.356 96 W HA 0.340 4.998 4.660 -0.005 0.000 0.311 96 W C 0.573 176.947 176.519 -0.243 0.000 1.328 96 W CA 0.247 57.515 57.345 -0.128 0.000 1.251 96 W CB 1.717 31.195 29.460 0.031 0.000 1.280 96 W HN 0.885 nan 8.180 nan 0.000 0.524 97 A N 6.145 128.713 122.820 -0.420 0.000 1.933 97 A HA -0.176 4.140 4.320 -0.006 0.000 0.218 97 A C 0.420 177.665 177.584 -0.564 0.000 1.175 97 A CA 0.878 52.619 52.037 -0.492 0.000 0.628 97 A CB -0.622 17.971 19.000 -0.678 0.000 0.814 97 A HN 0.658 nan 8.150 nan 0.000 0.444 98 W N 0.416 121.885 121.300 0.282 0.000 2.253 98 W HA 0.449 5.105 4.660 -0.007 0.000 0.348 98 W C 0.506 177.291 176.519 0.443 0.000 0.920 98 W CA -0.833 56.716 57.345 0.341 0.000 1.518 98 W CB 0.732 30.366 29.460 0.291 0.000 1.446 98 W HN 0.192 nan 8.180 nan 0.000 0.361 99 Q N 1.533 121.574 119.800 0.402 0.000 2.561 99 Q HA -0.104 4.232 4.340 -0.006 0.000 0.217 99 Q C 1.245 177.354 176.000 0.181 0.000 0.980 99 Q CA 0.960 56.903 55.803 0.232 0.000 0.927 99 Q CB 0.077 28.874 28.738 0.100 0.000 0.980 99 Q HN 0.616 nan 8.270 nan 0.000 0.525 100 K N 0.139 120.685 120.400 0.245 0.000 2.400 100 K HA 0.067 4.383 4.320 -0.006 0.000 0.194 100 K C 0.345 177.021 176.600 0.128 0.000 1.033 100 K CA -0.111 56.272 56.287 0.160 0.000 1.021 100 K CB 0.206 32.801 32.500 0.158 0.000 0.808 100 K HN 0.306 nan 8.250 nan 0.000 0.505 101 N N 2.762 121.566 118.700 0.173 0.000 2.416 101 N HA -0.066 4.670 4.740 -0.006 0.000 0.246 101 N C -0.243 175.251 175.510 -0.026 0.000 1.260 101 N CA -0.167 52.941 53.050 0.098 0.000 0.897 101 N CB 0.417 38.999 38.487 0.158 0.000 1.110 101 N HN 0.162 nan 8.380 nan 0.000 0.439 102 Q N 1.055 120.836 119.800 -0.033 0.000 2.286 102 Q HA -0.078 4.258 4.340 -0.006 0.000 0.290 102 Q C -0.481 175.417 176.000 -0.171 0.000 1.049 102 Q CA -0.048 55.712 55.803 -0.071 0.000 0.923 102 Q CB 0.617 29.334 28.738 -0.034 0.000 1.183 102 Q HN 0.663 nan 8.270 nan 0.000 0.383 103 D N 1.527 121.843 120.400 -0.139 0.000 3.077 103 D HA -0.209 4.428 4.640 -0.006 0.000 0.217 103 D C 0.239 176.445 176.300 -0.157 0.000 1.162 103 D CA 1.192 55.102 54.000 -0.150 0.000 0.943 103 D CB -0.394 40.251 40.800 -0.258 0.000 1.122 103 D HN 0.714 nan 8.370 nan 0.000 0.413 104 I N -0.287 120.165 120.570 -0.198 0.000 2.333 104 I HA -0.043 4.124 4.170 -0.006 0.000 0.246 104 I C -0.602 175.473 176.117 -0.071 0.000 1.106 104 I CA 0.921 62.078 61.300 -0.239 0.000 1.411 104 I CB -1.981 35.777 38.000 -0.403 0.000 1.082 104 I HN 0.099 nan 8.210 nan 0.000 0.420 105 P HA -0.149 nan 4.420 nan 0.000 0.216 105 P C 1.567 178.880 177.300 0.023 0.000 1.150 105 P CA 1.323 64.422 63.100 -0.001 0.000 0.837 105 P CB 0.077 31.777 31.700 -0.000 0.000 0.786 106 Q N -1.014 118.816 119.800 0.050 0.000 2.050 106 Q HA -0.087 4.249 4.340 -0.006 0.000 0.202 106 Q C 2.096 178.252 176.000 0.261 0.000 0.980 106 Q CA 1.204 57.081 55.803 0.124 0.000 0.840 106 Q CB -1.288 27.564 28.738 0.190 0.000 0.898 106 Q HN 0.169 nan 8.270 nan 0.000 0.424 107 L N 0.078 121.466 121.223 0.274 0.000 2.141 107 L HA -0.100 4.237 4.340 -0.006 0.000 0.209 107 L C 1.840 178.899 176.870 0.315 0.000 1.094 107 L CA 1.662 56.742 54.840 0.399 0.000 0.763 107 L CB -1.170 40.991 42.059 0.170 0.000 0.908 107 L HN 0.321 nan 8.230 nan 0.000 0.437 108 T N -0.742 113.913 114.554 0.169 0.000 2.777 108 T HA -0.083 4.263 4.350 -0.006 0.000 0.266 108 T C 1.736 176.506 174.700 0.118 0.000 1.040 108 T CA 1.425 63.612 62.100 0.146 0.000 1.141 108 T CB 0.076 68.990 68.868 0.078 0.000 0.868 108 T HN 0.259 nan 8.240 nan 0.000 0.444 109 S N 0.346 116.061 115.700 0.025 0.000 2.557 109 S HA 0.352 4.819 4.470 -0.006 0.000 0.223 109 S C 0.662 175.064 174.600 -0.329 0.000 0.969 109 S CA -0.316 57.826 58.200 -0.095 0.000 0.927 109 S CB -0.281 62.863 63.200 -0.094 0.000 0.806 109 S HN 0.525 nan 8.310 nan 0.000 0.489 110 I N 2.157 122.495 120.570 -0.386 0.000 6.673 110 I HA -0.227 3.940 4.170 -0.006 0.000 0.126 110 I C 0.402 175.603 176.117 -1.527 0.000 1.823 110 I CA 0.567 61.219 61.300 -1.079 0.000 2.064 110 I CB -2.111 35.291 38.000 -0.998 0.000 3.515 110 I HN 0.432 nan 8.210 nan 0.000 0.178 111 S N -0.476 114.652 115.700 -0.953 0.000 3.021 111 S HA 0.274 4.740 4.470 -0.006 0.000 0.252 111 S C -0.138 174.386 174.600 -0.128 0.000 0.996 111 S CA -0.844 56.983 58.200 -0.621 0.000 1.084 111 S CB -0.088 62.929 63.200 -0.304 0.000 1.021 111 S HN 0.557 nan 8.310 nan 0.000 0.566 112 W N 2.547 123.981 121.300 0.223 0.000 2.049 112 W HA 0.742 5.398 4.660 -0.006 0.000 0.356 112 W C 0.205 176.968 176.519 0.406 0.000 1.323 112 W CA -0.220 57.291 57.345 0.277 0.000 1.336 112 W CB -0.324 29.295 29.460 0.265 0.000 1.176 112 W HN 0.305 nan 8.180 nan 0.000 0.623 113 S N -0.921 115.112 115.700 0.555 0.000 2.740 113 S HA 0.565 5.032 4.470 -0.006 0.000 0.300 113 S C -2.275 172.462 174.600 0.229 0.000 1.147 113 S CA -1.455 56.990 58.200 0.408 0.000 0.871 113 S CB 1.753 65.102 63.200 0.248 0.000 1.173 113 S HN 0.267 nan 8.310 nan 0.000 0.510 114 P HA 0.021 nan 4.420 nan 0.000 0.228 114 P C 0.996 178.284 177.300 -0.021 0.000 1.151 114 P CA 1.055 64.138 63.100 -0.029 0.000 0.770 114 P CB -0.104 31.570 31.700 -0.043 0.000 0.786 115 S N -2.763 112.950 115.700 0.021 0.000 2.605 115 S HA 0.089 4.556 4.470 -0.006 0.000 0.217 115 S C 0.924 175.508 174.600 -0.026 0.000 0.958 115 S CA -0.401 57.796 58.200 -0.005 0.000 0.919 115 S CB -0.874 62.333 63.200 0.011 0.000 0.780 115 S HN 0.015 nan 8.310 nan 0.000 0.507 116 S N 1.594 117.287 115.700 -0.010 0.000 2.546 116 S HA 0.057 4.523 4.470 -0.006 0.000 0.290 116 S C 1.267 175.737 174.600 -0.216 0.000 1.262 116 S CA -0.383 57.778 58.200 -0.066 0.000 1.083 116 S CB 0.412 63.612 63.200 0.001 0.000 0.859 116 S HN 0.449 nan 8.310 nan 0.000 0.495 117 Q N 4.370 123.964 119.800 -0.344 0.000 2.123 117 Q HA 0.007 4.343 4.340 -0.006 0.000 0.199 117 Q C 2.136 177.429 176.000 -1.179 0.000 0.966 117 Q CA 1.188 56.630 55.803 -0.603 0.000 0.845 117 Q CB -0.148 28.266 28.738 -0.540 0.000 0.907 117 Q HN 0.706 nan 8.270 nan 0.000 0.439 118 R N -0.201 119.669 120.500 -1.049 0.000 2.096 118 R HA -0.050 4.286 4.340 -0.006 0.000 0.235 118 R C 2.093 178.090 176.300 -0.504 0.000 1.127 118 R CA 1.354 56.892 56.100 -0.936 0.000 0.968 118 R CB -0.734 29.220 30.300 -0.577 0.000 0.861 118 R HN 0.251 nan 8.270 nan 0.000 0.440 119 T N 0.884 115.198 114.554 -0.400 0.000 2.857 119 T HA -0.108 4.239 4.350 -0.006 0.000 0.266 119 T C 1.719 176.383 174.700 -0.061 0.000 1.048 119 T CA 1.009 62.956 62.100 -0.256 0.000 1.139 119 T CB -0.013 68.746 68.868 -0.180 0.000 0.874 119 T HN 0.375 nan 8.240 nan 0.000 0.455 120 E N -0.399 119.732 120.200 -0.115 0.000 2.106 120 E HA -0.144 4.202 4.350 -0.006 0.000 0.192 120 E C 1.847 178.575 176.600 0.213 0.000 0.984 120 E CA 0.940 57.357 56.400 0.028 0.000 0.806 120 E CB -0.004 29.700 29.700 0.007 0.000 0.750 120 E HN 0.528 nan 8.360 nan 0.000 0.458 121 W N 0.275 121.564 121.300 -0.019 0.000 2.335 121 W HA -0.162 4.494 4.660 -0.006 0.000 0.311 121 W C 2.324 178.824 176.519 -0.032 0.000 1.213 121 W CA 0.434 57.757 57.345 -0.036 0.000 1.274 121 W CB -1.407 28.007 29.460 -0.078 0.000 1.148 121 W HN 0.032 nan 8.180 nan 0.000 0.498 122 V N -0.360 119.660 119.914 0.176 0.000 2.427 122 V HA -0.299 3.818 4.120 -0.006 0.000 0.248 122 V C 2.121 178.261 176.094 0.078 0.000 1.051 122 V CA 2.022 64.348 62.300 0.043 0.000 1.048 122 V CB -0.804 30.964 31.823 -0.092 0.000 0.666 122 V HN 0.152 nan 8.190 nan 0.000 0.456 123 Y N 0.129 120.458 120.300 0.047 0.000 2.145 123 Y HA -0.198 4.349 4.550 -0.006 0.000 0.286 123 Y C 2.350 178.292 175.900 0.070 0.000 1.145 123 Y CA 2.486 60.588 58.100 0.005 0.000 1.148 123 Y CB -0.225 38.181 38.460 -0.090 0.000 0.981 123 Y HN 0.120 nan 8.280 nan 0.000 0.507 124 V N 0.608 120.683 119.914 0.270 0.000 2.358 124 V HA -0.277 3.840 4.120 -0.006 0.000 0.246 124 V C 2.395 178.560 176.094 0.119 0.000 1.047 124 V CA 2.134 64.548 62.300 0.191 0.000 1.035 124 V CB -0.700 31.233 31.823 0.183 0.000 0.658 124 V HN 0.294 nan 8.190 nan 0.000 0.452 125 R N 0.678 121.231 120.500 0.088 0.000 2.073 125 R HA -0.091 4.245 4.340 -0.006 0.000 0.234 125 R C 2.051 178.415 176.300 0.106 0.000 1.134 125 R CA 1.814 57.968 56.100 0.090 0.000 0.952 125 R CB -0.935 29.404 30.300 0.065 0.000 0.850 125 R HN 0.458 nan 8.270 nan 0.000 0.433 126 L N -0.374 120.829 121.223 -0.034 0.000 2.012 126 L HA -0.062 4.274 4.340 -0.006 0.000 0.210 126 L C 2.458 179.321 176.870 -0.011 0.000 1.073 126 L CA 1.654 56.422 54.840 -0.121 0.000 0.748 126 L CB -0.971 40.573 42.059 -0.859 0.000 0.891 126 L HN 0.525 nan 8.230 nan 0.000 0.431 127 G N -1.170 107.668 108.800 0.063 0.000 2.418 127 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.217 127 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.217 127 G C 1.493 176.403 174.900 0.017 0.000 1.158 127 G CA 0.827 45.996 45.100 0.115 0.000 0.771 127 G HN 0.377 nan 8.290 nan 0.000 0.545 128 Y N 1.938 122.207 120.300 -0.052 0.000 2.128 128 Y HA -0.163 4.383 4.550 -0.006 0.000 0.284 128 Y C 2.448 178.236 175.900 -0.188 0.000 1.154 128 Y CA 2.142 60.191 58.100 -0.084 0.000 1.149 128 Y CB -0.140 38.280 38.460 -0.067 0.000 0.976 128 Y HN 0.197 nan 8.280 nan 0.000 0.505 129 D N 0.502 120.784 120.400 -0.197 0.000 2.123 129 D HA -0.227 4.409 4.640 -0.006 0.000 0.196 129 D C 2.258 178.002 176.300 -0.926 0.000 0.992 129 D CA 2.058 55.696 54.000 -0.603 0.000 0.833 129 D CB -0.452 40.050 40.800 -0.496 0.000 0.954 129 D HN 0.493 nan 8.370 nan 0.000 0.455 130 I N 0.998 121.259 120.570 -0.515 0.000 2.286 130 I HA -0.247 3.919 4.170 -0.006 0.000 0.248 130 I C 2.483 178.462 176.117 -0.231 0.000 1.115 130 I CA 1.485 62.604 61.300 -0.300 0.000 1.392 130 I CB -0.508 37.349 38.000 -0.238 0.000 1.065 130 I HN 0.124 nan 8.210 nan 0.000 0.418 131 T N -1.662 112.737 114.554 -0.257 0.000 2.833 131 T HA -0.189 4.157 4.350 -0.006 0.000 0.269 131 T C 1.830 176.458 174.700 -0.120 0.000 1.054 131 T CA 0.895 62.941 62.100 -0.090 0.000 1.135 131 T CB -0.204 68.623 68.868 -0.070 0.000 0.869 131 T HN 0.244 nan 8.240 nan 0.000 0.466 132 Q N 0.118 119.655 119.800 -0.438 0.000 2.123 132 Q HA 0.003 4.340 4.340 -0.006 0.000 0.199 132 Q C 2.116 178.044 176.000 -0.121 0.000 0.966 132 Q CA 1.267 56.846 55.803 -0.373 0.000 0.845 132 Q CB -0.581 27.807 28.738 -0.583 0.000 0.907 132 Q HN 0.669 nan 8.270 nan 0.000 0.439 133 Y N 1.508 121.750 120.300 -0.097 0.000 2.200 133 Y HA -0.115 4.431 4.550 -0.006 0.000 0.290 133 Y C 2.053 178.003 175.900 0.084 0.000 1.137 133 Y CA 0.738 58.818 58.100 -0.034 0.000 1.163 133 Y CB -0.689 37.682 38.460 -0.148 0.000 0.988 133 Y HN 0.180 nan 8.280 nan 0.000 0.518 134 N N -0.394 118.426 118.700 0.200 0.000 2.166 134 N HA -0.188 4.548 4.740 -0.006 0.000 0.186 134 N C 1.786 177.413 175.510 0.195 0.000 1.019 134 N CA 1.114 54.275 53.050 0.186 0.000 0.856 134 N CB -0.930 37.657 38.487 0.166 0.000 0.993 134 N HN 0.303 nan 8.380 nan 0.000 0.426 135 F N 0.946 120.872 119.950 -0.041 0.000 2.102 135 F HA -0.134 4.390 4.527 -0.006 0.000 0.298 135 F C 2.176 177.905 175.800 -0.119 0.000 1.105 135 F CA 0.991 58.825 58.000 -0.276 0.000 1.239 135 F CB -0.749 37.859 39.000 -0.652 0.000 0.991 135 F HN -0.014 nan 8.300 nan 0.000 0.474 136 F N 0.661 120.551 119.950 -0.100 0.000 2.126 136 F HA -0.215 4.309 4.527 -0.006 0.000 0.299 136 F C 1.968 177.696 175.800 -0.119 0.000 1.096 136 F CA 1.889 59.852 58.000 -0.061 0.000 1.255 136 F CB -0.553 38.564 39.000 0.194 0.000 0.997 136 F HN -0.021 nan 8.300 nan 0.000 0.479 137 L N -0.210 121.092 121.223 0.131 0.000 2.093 137 L HA -0.203 4.133 4.340 -0.006 0.000 0.208 137 L C 2.050 178.853 176.870 -0.111 0.000 1.085 137 L CA 1.282 56.154 54.840 0.053 0.000 0.755 137 L CB -0.789 41.365 42.059 0.158 0.000 0.904 137 L HN 0.081 nan 8.230 nan 0.000 0.435 138 D N -0.581 119.736 120.400 -0.138 0.000 2.144 138 D HA -0.150 4.486 4.640 -0.006 0.000 0.200 138 D C 2.338 178.406 176.300 -0.387 0.000 0.978 138 D CA 0.879 54.783 54.000 -0.160 0.000 0.833 138 D CB -0.076 40.688 40.800 -0.061 0.000 0.961 138 D HN 0.245 nan 8.370 nan 0.000 0.470 139 Q N -0.229 119.132 119.800 -0.732 0.000 2.297 139 Q HA -0.026 4.311 4.340 -0.006 0.000 0.204 139 Q C 1.693 177.247 176.000 -0.743 0.000 0.962 139 Q CA 1.053 56.245 55.803 -1.018 0.000 0.879 139 Q CB -0.159 27.285 28.738 -2.156 0.000 0.947 139 Q HN 0.438 nan 8.270 nan 0.000 0.462 140 T N -3.311 110.883 114.554 -0.599 0.000 3.092 140 T HA 0.153 4.500 4.350 -0.006 0.000 0.258 140 T C 0.433 175.000 174.700 -0.223 0.000 1.031 140 T CA -0.345 61.520 62.100 -0.393 0.000 0.925 140 T CB 0.339 68.912 68.868 -0.491 0.000 1.036 140 T HN -0.126 nan 8.240 nan 0.000 0.544 141 E N 1.481 121.562 120.200 -0.199 0.000 2.465 141 E HA 0.388 4.735 4.350 -0.006 0.000 0.260 141 E C 1.473 178.019 176.600 -0.090 0.000 0.980 141 E CA 1.466 57.801 56.400 -0.107 0.000 0.927 141 E CB -0.330 29.316 29.700 -0.090 0.000 0.934 141 E HN 0.462 nan 8.360 nan 0.000 0.459 142 G N 3.601 112.368 108.800 -0.056 0.000 2.241 142 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.244 142 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.244 142 G C 0.307 175.181 174.900 -0.044 0.000 0.998 142 G CA 0.250 45.322 45.100 -0.046 0.000 0.621 142 G HN 0.493 nan 8.290 nan 0.000 0.519 143 M N 1.734 121.302 119.600 -0.055 0.000 2.217 143 M HA 0.430 4.906 4.480 -0.006 0.000 0.354 143 M C 1.505 177.785 176.300 -0.033 0.000 1.225 143 M CA 1.119 56.391 55.300 -0.046 0.000 1.137 143 M CB 1.069 33.634 32.600 -0.058 0.000 1.576 143 M HN 0.376 nan 8.290 nan 0.000 0.461 144 T N -2.908 111.629 114.554 -0.028 0.000 3.091 144 T HA 0.097 4.444 4.350 -0.006 0.000 0.277 144 T C 0.176 174.860 174.700 -0.026 0.000 0.996 144 T CA -0.748 61.338 62.100 -0.024 0.000 0.897 144 T CB -0.207 68.650 68.868 -0.019 0.000 1.109 144 T HN 0.723 nan 8.240 nan 0.000 0.534 145 D N 1.464 121.846 120.400 -0.029 0.000 2.400 145 D HA 0.245 4.881 4.640 -0.006 0.000 0.238 145 D C 1.476 177.752 176.300 -0.041 0.000 1.157 145 D CA 0.173 54.155 54.000 -0.031 0.000 0.889 145 D CB 1.438 42.221 40.800 -0.029 0.000 1.199 145 D HN 0.145 nan 8.370 nan 0.000 0.436 146 A N 1.923 124.716 122.820 -0.045 0.000 1.903 146 A HA -0.317 4.000 4.320 -0.006 0.000 0.219 146 A C 2.051 179.581 177.584 -0.091 0.000 1.191 146 A CA 2.265 54.263 52.037 -0.066 0.000 0.638 146 A CB -0.806 18.156 19.000 -0.063 0.000 0.823 146 A HN 0.738 nan 8.150 nan 0.000 0.451 147 E N -0.466 119.687 120.200 -0.079 0.000 2.072 147 E HA -0.107 4.239 4.350 -0.006 0.000 0.191 147 E C 2.013 178.546 176.600 -0.111 0.000 0.985 147 E CA 1.980 58.321 56.400 -0.099 0.000 0.801 147 E CB -0.681 28.976 29.700 -0.073 0.000 0.750 147 E HN 0.516 nan 8.360 nan 0.000 0.452 148 T N 0.948 115.459 114.554 -0.072 0.000 2.833 148 T HA -0.072 4.274 4.350 -0.006 0.000 0.269 148 T C 1.787 176.476 174.700 -0.019 0.000 1.054 148 T CA 1.114 63.191 62.100 -0.039 0.000 1.135 148 T CB -0.192 68.659 68.868 -0.027 0.000 0.869 148 T HN 0.129 nan 8.240 nan 0.000 0.466 149 L N 0.302 121.501 121.223 -0.040 0.000 2.046 149 L HA -0.074 4.262 4.340 -0.006 0.000 0.208 149 L C 2.915 179.762 176.870 -0.038 0.000 1.077 149 L CA 1.370 56.192 54.840 -0.029 0.000 0.747 149 L CB -0.433 41.600 42.059 -0.043 0.000 0.896 149 L HN 0.173 nan 8.230 nan 0.000 0.432 150 R N -0.391 120.053 120.500 -0.094 0.000 2.075 150 R HA -0.162 4.175 4.340 -0.006 0.000 0.232 150 R C 2.319 178.600 176.300 -0.031 0.000 1.126 150 R CA 1.289 57.323 56.100 -0.110 0.000 0.963 150 R CB -0.285 29.875 30.300 -0.233 0.000 0.858 150 R HN 0.471 nan 8.270 nan 0.000 0.435 151 Q N 0.166 119.900 119.800 -0.111 0.000 2.050 151 Q HA -0.153 4.183 4.340 -0.006 0.000 0.202 151 Q C 2.184 178.262 176.000 0.130 0.000 0.980 151 Q CA 1.480 57.167 55.803 -0.192 0.000 0.840 151 Q CB -0.074 28.361 28.738 -0.506 0.000 0.898 151 Q HN 0.291 nan 8.270 nan 0.000 0.424 152 R N 0.125 120.748 120.500 0.204 0.000 2.096 152 R HA -0.110 4.226 4.340 -0.006 0.000 0.235 152 R C 2.284 178.674 176.300 0.149 0.000 1.127 152 R CA 1.149 57.405 56.100 0.260 0.000 0.968 152 R CB -0.360 30.050 30.300 0.183 0.000 0.861 152 R HN 0.210 nan 8.270 nan 0.000 0.440 153 A N 1.310 124.189 122.820 0.099 0.000 1.902 153 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 153 A C 1.899 179.548 177.584 0.108 0.000 1.181 153 A CA 1.391 53.476 52.037 0.081 0.000 0.623 153 A CB -0.317 18.708 19.000 0.042 0.000 0.818 153 A HN 0.309 nan 8.150 nan 0.000 0.443 154 E N -0.442 119.840 120.200 0.136 0.000 2.106 154 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 154 E C 1.824 178.439 176.600 0.025 0.000 0.984 154 E CA 0.946 57.445 56.400 0.166 0.000 0.806 154 E CB -0.158 29.754 29.700 0.354 0.000 0.750 154 E HN 0.512 nan 8.360 nan 0.000 0.458 155 I N 0.878 121.435 120.570 -0.021 0.000 2.315 155 I HA -0.197 3.970 4.170 -0.006 0.000 0.248 155 I C 2.203 178.166 176.117 -0.258 0.000 1.117 155 I CA 1.285 62.431 61.300 -0.256 0.000 1.404 155 I CB -0.731 37.194 38.000 -0.125 0.000 1.071 155 I HN 0.080 nan 8.210 nan 0.000 0.419 156 R N -0.236 120.239 120.500 -0.040 0.000 2.115 156 R HA -0.190 4.146 4.340 -0.006 0.000 0.230 156 R C 2.281 178.564 176.300 -0.028 0.000 1.111 156 R CA 1.245 57.341 56.100 -0.006 0.000 0.976 156 R CB -0.443 29.891 30.300 0.057 0.000 0.870 156 R HN 0.257 nan 8.270 nan 0.000 0.445 157 F N 1.434 121.308 119.950 -0.126 0.000 2.113 157 F HA -0.135 4.389 4.527 -0.006 0.000 0.297 157 F C 1.789 177.492 175.800 -0.163 0.000 1.103 157 F CA 1.372 59.310 58.000 -0.103 0.000 1.248 157 F CB -0.225 38.721 39.000 -0.090 0.000 0.999 157 F HN -0.122 nan 8.300 nan 0.000 0.475 158 L N 0.181 121.135 121.223 -0.448 0.000 2.083 158 L HA -0.205 4.131 4.340 -0.006 0.000 0.209 158 L C 2.746 179.277 176.870 -0.566 0.000 1.083 158 L CA 1.692 56.129 54.840 -0.672 0.000 0.752 158 L CB -0.724 40.708 42.059 -1.045 0.000 0.899 158 L HN 0.159 nan 8.230 nan 0.000 0.433 159 R N 0.357 120.498 120.500 -0.597 0.000 2.081 159 R HA -0.165 4.171 4.340 -0.006 0.000 0.235 159 R C 2.341 178.689 176.300 0.081 0.000 1.131 159 R CA 1.397 57.379 56.100 -0.195 0.000 0.960 159 R CB -0.207 30.081 30.300 -0.019 0.000 0.856 159 R HN 0.323 nan 8.270 nan 0.000 0.436 160 A N 1.148 123.994 122.820 0.043 0.000 1.902 160 A HA -0.161 4.155 4.320 -0.006 0.000 0.217 160 A C 2.030 179.703 177.584 0.148 0.000 1.181 160 A CA 1.252 53.382 52.037 0.154 0.000 0.623 160 A CB -0.601 18.393 19.000 -0.010 0.000 0.818 160 A HN 0.400 nan 8.150 nan 0.000 0.443 161 L N -0.750 120.428 121.223 -0.076 0.000 2.046 161 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 161 L C 2.204 179.320 176.870 0.410 0.000 1.077 161 L CA 2.509 57.399 54.840 0.084 0.000 0.747 161 L CB -0.904 41.065 42.059 -0.149 0.000 0.896 161 L HN 0.517 nan 8.230 nan 0.000 0.432 162 H N -2.197 116.990 119.070 0.195 0.000 2.353 162 H HA -0.131 4.421 4.556 -0.006 0.000 0.300 162 H C 1.818 177.283 175.328 0.229 0.000 1.090 162 H CA 2.245 58.417 56.048 0.207 0.000 1.327 162 H CB -0.339 29.421 29.762 -0.003 0.000 1.383 162 H HN 0.352 nan 8.280 nan 0.000 0.508 163 Y N -1.320 119.251 120.300 0.452 0.000 2.293 163 Y HA -0.206 4.340 4.550 -0.006 0.000 0.291 163 Y C 2.136 178.222 175.900 0.309 0.000 1.137 163 Y CA 0.865 59.229 58.100 0.440 0.000 1.202 163 Y CB -0.620 38.076 38.460 0.394 0.000 0.990 163 Y HN 0.357 nan 8.280 nan 0.000 0.537 164 W N -0.552 120.906 121.300 0.264 0.000 2.358 164 W HA -0.269 4.387 4.660 -0.006 0.000 0.303 164 W C 1.670 178.196 176.519 0.012 0.000 1.208 164 W CA 1.654 59.031 57.345 0.054 0.000 1.274 164 W CB -0.993 28.434 29.460 -0.054 0.000 1.138 164 W HN 0.110 nan 8.180 nan 0.000 0.515 165 Y N -0.682 119.515 120.300 -0.172 0.000 2.181 165 Y HA -0.220 4.327 4.550 -0.006 0.000 0.288 165 Y C 2.336 178.072 175.900 -0.272 0.000 1.146 165 Y CA 2.180 60.007 58.100 -0.454 0.000 1.164 165 Y CB -1.277 37.053 38.460 -0.216 0.000 0.982 165 Y HN -0.125 nan 8.280 nan 0.000 0.515 166 F N -0.998 119.026 119.950 0.125 0.000 2.102 166 F HA -0.240 4.283 4.527 -0.006 0.000 0.298 166 F C 2.252 178.118 175.800 0.109 0.000 1.105 166 F CA 1.174 59.309 58.000 0.225 0.000 1.239 166 F CB -1.118 38.006 39.000 0.207 0.000 0.991 166 F HN 0.046 nan 8.300 nan 0.000 0.474 167 L N 0.407 121.692 121.223 0.102 0.000 2.017 167 L HA -0.226 4.110 4.340 -0.006 0.000 0.208 167 L C 1.935 178.587 176.870 -0.363 0.000 1.073 167 L CA 2.213 56.953 54.840 -0.165 0.000 0.745 167 L CB -1.151 40.696 42.059 -0.354 0.000 0.894 167 L HN 0.150 nan 8.230 nan 0.000 0.432 168 D N -1.339 118.669 120.400 -0.652 0.000 2.144 168 D HA -0.180 4.457 4.640 -0.006 0.000 0.200 168 D C 2.137 178.300 176.300 -0.228 0.000 0.978 168 D CA 1.425 55.125 54.000 -0.501 0.000 0.833 168 D CB -0.002 40.180 40.800 -1.031 0.000 0.961 168 D HN 0.422 nan 8.370 nan 0.000 0.470 169 L N -1.309 119.767 121.223 -0.245 0.000 2.127 169 L HA 0.065 4.401 4.340 -0.006 0.000 0.203 169 L C 1.319 177.985 176.870 -0.340 0.000 1.080 169 L CA 0.546 55.210 54.840 -0.294 0.000 0.768 169 L CB -0.079 41.662 42.059 -0.529 0.000 0.924 169 L HN 0.076 nan 8.230 nan 0.000 0.444 170 F N -1.316 118.735 119.950 0.169 0.000 2.724 170 F HA 0.347 4.870 4.527 -0.006 0.000 0.306 170 F C 1.738 177.636 175.800 0.162 0.000 1.100 170 F CA 0.430 58.559 58.000 0.216 0.000 1.255 170 F CB 0.290 39.467 39.000 0.295 0.000 1.072 170 F HN 0.066 nan 8.300 nan 0.000 0.589 171 G N 1.373 110.319 108.800 0.244 0.000 2.184 171 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.264 171 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.264 171 G C 0.232 175.218 174.900 0.143 0.000 0.975 171 G CA 0.747 45.945 45.100 0.163 0.000 0.642 171 G HN 0.556 nan 8.290 nan 0.000 0.536 172 K N -2.128 118.385 120.400 0.189 0.000 2.680 172 K HA 0.835 5.151 4.320 -0.006 0.000 0.295 172 K C -0.893 175.741 176.600 0.058 0.000 1.052 172 K CA -0.559 55.787 56.287 0.097 0.000 0.863 172 K CB 0.903 33.449 32.500 0.076 0.000 1.549 172 K HN 1.580 nan 8.250 nan 0.000 0.391 173 A N 0.456 123.212 122.820 -0.107 0.000 2.594 173 A HA 0.636 4.953 4.320 -0.006 0.000 0.295 173 A C -2.964 174.399 177.584 -0.369 0.000 1.071 173 A CA -1.458 50.305 52.037 -0.456 0.000 0.685 173 A CB 1.824 20.634 19.000 -0.316 0.000 1.285 173 A HN 0.514 nan 8.150 nan 0.000 0.405 174 P HA 0.303 nan 4.420 nan 0.000 0.279 174 P C -1.055 176.161 177.300 -0.140 0.000 1.318 174 P CA 0.269 63.206 63.100 -0.272 0.000 0.819 174 P CB 0.032 31.546 31.700 -0.310 0.000 0.927 175 F N 5.158 125.000 119.950 -0.180 0.000 2.404 175 F HA 0.442 4.965 4.527 -0.006 0.000 0.345 175 F C 0.079 175.824 175.800 -0.092 0.000 1.110 175 F CA -0.041 57.876 58.000 -0.139 0.000 1.130 175 F CB 1.195 40.014 39.000 -0.301 0.000 1.129 175 F HN 0.129 nan 8.300 nan 0.000 0.500 176 K N 4.952 124.798 120.400 -0.924 0.000 2.535 176 K HA 0.112 4.429 4.320 -0.006 0.000 0.251 176 K C -0.303 175.775 176.600 -0.869 0.000 0.942 176 K CA -0.611 55.254 56.287 -0.705 0.000 0.798 176 K CB 2.285 34.613 32.500 -0.287 0.000 1.267 176 K HN 0.591 nan 8.250 nan 0.000 0.434 177 E N 1.152 120.934 120.200 -0.696 0.000 2.307 177 E HA 0.049 4.395 4.350 -0.006 0.000 0.195 177 E C -0.079 176.178 176.600 -0.571 0.000 0.975 177 E CA 1.102 57.160 56.400 -0.570 0.000 0.878 177 E CB 0.506 29.929 29.700 -0.461 0.000 0.845 177 E HN 0.452 nan 8.360 nan 0.000 0.488 178 H N -1.452 117.587 119.070 -0.051 0.000 2.855 178 H HA 0.230 4.783 4.556 -0.006 0.000 0.363 178 H C -1.245 174.129 175.328 0.075 0.000 1.185 178 H CA -1.009 55.059 56.048 0.034 0.000 1.174 178 H CB 0.658 30.435 29.762 0.025 0.000 1.857 178 H HN 0.022 nan 8.280 nan 0.000 0.565 179 F N 2.531 122.563 119.950 0.137 0.000 2.390 179 F HA 0.351 4.874 4.527 -0.006 0.000 0.361 179 F C 0.045 175.883 175.800 0.065 0.000 1.124 179 F CA -0.124 57.928 58.000 0.087 0.000 1.149 179 F CB 0.122 39.225 39.000 0.172 0.000 1.160 179 F HN 0.541 nan 8.300 nan 0.000 0.501 180 S N 3.840 119.275 115.700 -0.443 0.000 2.703 180 S HA 0.358 4.825 4.470 -0.006 0.000 0.273 180 S C -0.370 174.001 174.600 -0.381 0.000 1.178 180 S CA -0.995 56.998 58.200 -0.345 0.000 0.838 180 S CB 1.200 64.325 63.200 -0.126 0.000 1.178 180 S HN 0.480 nan 8.310 nan 0.000 0.494 181 N N 0.705 119.265 118.700 -0.234 0.000 2.336 181 N HA 0.171 4.908 4.740 -0.006 0.000 0.189 181 N C -0.938 174.498 175.510 -0.124 0.000 1.113 181 N CA 0.301 53.242 53.050 -0.182 0.000 0.858 181 N CB -0.349 38.061 38.487 -0.128 0.000 0.970 181 N HN 0.578 nan 8.380 nan 0.000 0.471 182 D N 0.700 121.035 120.400 -0.108 0.000 2.414 182 D HA 0.108 4.745 4.640 -0.006 0.000 0.242 182 D C 0.488 176.745 176.300 -0.071 0.000 1.129 182 D CA 0.047 54.005 54.000 -0.071 0.000 0.885 182 D CB 1.224 41.994 40.800 -0.051 0.000 1.198 182 D HN -0.023 nan 8.370 nan 0.000 0.437 183 L N 3.285 124.478 121.223 -0.050 0.000 2.416 183 L HA 0.225 4.561 4.340 -0.006 0.000 0.272 183 L C -1.871 174.975 176.870 -0.039 0.000 1.161 183 L CA -1.610 53.204 54.840 -0.042 0.000 0.845 183 L CB 0.257 42.300 42.059 -0.027 0.000 1.119 183 L HN 0.207 nan 8.230 nan 0.000 0.464 184 P HA 0.063 nan 4.420 nan 0.000 0.269 184 P C -0.887 176.406 177.300 -0.012 0.000 1.215 184 P CA -0.304 62.769 63.100 -0.045 0.000 0.780 184 P CB 0.779 32.438 31.700 -0.068 0.000 0.898 185 V N -1.321 118.608 119.914 0.025 0.000 2.850 185 V HA 0.470 4.586 4.120 -0.006 0.000 0.315 185 V C 0.010 176.122 176.094 0.029 0.000 1.064 185 V CA -0.985 61.334 62.300 0.032 0.000 0.979 185 V CB 1.527 33.380 31.823 0.050 0.000 1.039 185 V HN 0.464 nan 8.190 nan 0.000 0.452 186 E N 1.919 122.116 120.200 -0.005 0.000 2.259 186 E HA 0.296 4.642 4.350 -0.006 0.000 0.281 186 E C -0.589 175.969 176.600 -0.069 0.000 1.037 186 E CA -0.406 55.976 56.400 -0.030 0.000 0.854 186 E CB 0.837 30.523 29.700 -0.023 0.000 1.051 186 E HN 0.739 nan 8.360 nan 0.000 0.409 187 K N 5.062 125.395 120.400 -0.111 0.000 2.450 187 K HA 0.226 4.543 4.320 -0.006 0.000 0.257 187 K C -0.876 175.643 176.600 -0.136 0.000 0.953 187 K CA -0.711 55.445 56.287 -0.218 0.000 0.844 187 K CB 0.744 32.941 32.500 -0.504 0.000 1.103 187 K HN 0.455 nan 8.250 nan 0.000 0.429 188 K N 2.444 122.792 120.400 -0.087 0.000 2.258 188 K HA 0.586 4.903 4.320 -0.006 0.000 0.236 188 K C 0.752 177.352 176.600 0.000 0.000 1.008 188 K CA -0.508 55.765 56.287 -0.023 0.000 0.869 188 K CB 1.215 33.718 32.500 0.005 0.000 1.171 188 K HN 0.497 nan 8.250 nan 0.000 0.447 189 G N 1.189 110.014 108.800 0.041 0.000 2.738 189 G HA2 -0.444 3.513 3.960 -0.006 0.000 0.391 189 G HA3 -0.444 3.513 3.960 -0.006 0.000 0.391 189 G C 1.037 175.994 174.900 0.095 0.000 1.049 189 G CA 1.868 47.011 45.100 0.072 0.000 0.855 189 G HN 0.732 nan 8.290 nan 0.000 0.757 190 T N 1.097 115.699 114.554 0.080 0.000 2.699 190 T HA -0.076 4.270 4.350 -0.006 0.000 0.268 190 T C 2.165 176.941 174.700 0.127 0.000 1.036 190 T CA 2.096 64.260 62.100 0.107 0.000 1.147 190 T CB -0.307 68.595 68.868 0.056 0.000 0.862 190 T HN 0.641 nan 8.240 nan 0.000 0.446 191 E N 0.395 120.620 120.200 0.043 0.000 2.077 191 E HA -0.085 4.262 4.350 -0.006 0.000 0.193 191 E C 2.170 178.750 176.600 -0.033 0.000 0.989 191 E CA 0.760 57.153 56.400 -0.012 0.000 0.800 191 E CB -0.241 29.408 29.700 -0.085 0.000 0.746 191 E HN 0.239 nan 8.360 nan 0.000 0.452 192 L N 0.446 121.644 121.223 -0.042 0.000 2.056 192 L HA -0.180 4.157 4.340 -0.006 0.000 0.207 192 L C 2.248 179.156 176.870 0.064 0.000 1.078 192 L CA 1.643 56.443 54.840 -0.067 0.000 0.749 192 L CB -0.725 41.298 42.059 -0.059 0.000 0.901 192 L HN 0.120 nan 8.230 nan 0.000 0.433 193 Y N 0.216 120.516 120.300 0.000 0.000 2.097 193 Y HA -0.299 4.247 4.550 -0.006 0.000 0.282 193 Y C 2.394 178.308 175.900 0.024 0.000 1.152 193 Y CA 2.608 60.729 58.100 0.035 0.000 1.136 193 Y CB -0.793 37.717 38.460 0.083 0.000 0.975 193 Y HN 0.225 nan 8.280 nan 0.000 0.498 194 T N -0.048 114.564 114.554 0.095 0.000 2.788 194 T HA -0.270 4.077 4.350 -0.006 0.000 0.268 194 T C 1.484 176.138 174.700 -0.078 0.000 1.044 194 T CA 1.711 63.805 62.100 -0.010 0.000 1.139 194 T CB -0.829 68.092 68.868 0.088 0.000 0.867 194 T HN 0.629 nan 8.240 nan 0.000 0.454 195 Y N 1.633 121.841 120.300 -0.154 0.000 2.145 195 Y HA -0.108 4.439 4.550 -0.006 0.000 0.286 195 Y C 1.992 177.813 175.900 -0.131 0.000 1.145 195 Y CA 1.085 59.086 58.100 -0.165 0.000 1.148 195 Y CB -0.414 37.880 38.460 -0.277 0.000 0.981 195 Y HN 0.160 nan 8.280 nan 0.000 0.507 196 I N 0.111 120.618 120.570 -0.105 0.000 2.179 196 I HA -0.320 3.846 4.170 -0.006 0.000 0.242 196 I C 2.419 178.380 176.117 -0.259 0.000 1.088 196 I CA 1.262 62.480 61.300 -0.137 0.000 1.357 196 I CB -0.557 37.444 38.000 0.001 0.000 1.051 196 I HN 0.307 nan 8.210 nan 0.000 0.409 197 Q N 0.465 120.044 119.800 -0.368 0.000 2.124 197 Q HA -0.218 4.118 4.340 -0.006 0.000 0.202 197 Q C 1.995 177.855 176.000 -0.232 0.000 0.977 197 Q CA 1.401 56.977 55.803 -0.378 0.000 0.850 197 Q CB -0.678 27.741 28.738 -0.532 0.000 0.901 197 Q HN 0.590 nan 8.270 nan 0.000 0.429 198 N N 0.435 118.999 118.700 -0.226 0.000 2.188 198 N HA -0.161 4.576 4.740 -0.006 0.000 0.184 198 N C 1.457 176.857 175.510 -0.183 0.000 1.018 198 N CA 0.764 53.713 53.050 -0.168 0.000 0.858 198 N CB 0.322 38.713 38.487 -0.160 0.000 0.989 198 N HN 0.164 nan 8.380 nan 0.000 0.426 199 E N 1.184 121.203 120.200 -0.301 0.000 2.051 199 E HA -0.143 4.204 4.350 -0.006 0.000 0.192 199 E C 2.277 178.827 176.600 -0.083 0.000 0.991 199 E CA 0.662 56.920 56.400 -0.237 0.000 0.799 199 E CB -0.406 29.103 29.700 -0.318 0.000 0.748 199 E HN 0.456 nan 8.360 nan 0.000 0.449 200 L N 1.292 122.477 121.223 -0.065 0.000 2.083 200 L HA -0.168 4.168 4.340 -0.006 0.000 0.209 200 L C 2.490 179.393 176.870 0.056 0.000 1.083 200 L CA 1.001 55.859 54.840 0.030 0.000 0.752 200 L CB -0.526 41.546 42.059 0.021 0.000 0.899 200 L HN 0.187 nan 8.230 nan 0.000 0.433 201 N N -0.071 118.641 118.700 0.020 0.000 2.142 201 N HA -0.199 4.537 4.740 -0.006 0.000 0.186 201 N C 1.715 177.267 175.510 0.071 0.000 1.023 201 N CA 1.122 54.215 53.050 0.073 0.000 0.852 201 N CB 0.198 38.715 38.487 0.050 0.000 0.998 201 N HN 0.324 nan 8.380 nan 0.000 0.424 202 E N 1.109 121.325 120.200 0.028 0.000 2.106 202 E HA -0.144 4.202 4.350 -0.006 0.000 0.192 202 E C 2.070 178.695 176.600 0.042 0.000 0.984 202 E CA 0.879 57.297 56.400 0.029 0.000 0.806 202 E CB -0.171 29.529 29.700 0.001 0.000 0.750 202 E HN 0.693 nan 8.360 nan 0.000 0.458 203 I N -1.704 118.893 120.570 0.046 0.000 3.419 203 I HA 0.057 4.223 4.170 -0.006 0.000 0.286 203 I C 2.172 178.321 176.117 0.053 0.000 1.268 203 I CA 0.503 61.834 61.300 0.051 0.000 1.414 203 I CB -0.161 37.877 38.000 0.063 0.000 1.074 203 I HN -0.082 nan 8.210 nan 0.000 0.457 204 E N 2.438 122.685 120.200 0.078 0.000 2.086 204 E HA -0.298 4.049 4.350 -0.006 0.000 0.200 204 E C 2.288 178.924 176.600 0.060 0.000 1.012 204 E CA 2.014 58.464 56.400 0.083 0.000 0.812 204 E CB -0.098 29.717 29.700 0.192 0.000 0.743 204 E HN 0.655 nan 8.360 nan 0.000 0.453 205 A N 0.896 123.759 122.820 0.072 0.000 2.024 205 A HA -0.196 4.121 4.320 -0.006 0.000 0.220 205 A C 1.572 179.164 177.584 0.012 0.000 1.164 205 A CA 1.885 53.954 52.037 0.054 0.000 0.643 205 A CB -0.269 18.763 19.000 0.053 0.000 0.806 205 A HN 0.274 nan 8.150 nan 0.000 0.451 206 D N -0.949 119.450 120.400 -0.002 0.000 2.339 206 D HA 0.170 4.806 4.640 -0.006 0.000 0.217 206 D C 0.537 176.790 176.300 -0.079 0.000 1.050 206 D CA 0.265 54.242 54.000 -0.038 0.000 0.856 206 D CB 0.020 40.807 40.800 -0.023 0.000 0.922 206 D HN 0.479 nan 8.370 nan 0.000 0.518 207 M N -0.142 119.421 119.600 -0.061 0.000 2.359 207 M HA 0.215 4.691 4.480 -0.006 0.000 0.322 207 M C -0.013 176.247 176.300 -0.067 0.000 1.166 207 M CA -0.697 54.560 55.300 -0.072 0.000 1.067 207 M CB 1.011 33.565 32.600 -0.077 0.000 1.523 207 M HN -0.152 nan 8.290 nan 0.000 0.467 208 Y N 1.143 121.408 120.300 -0.059 0.000 2.550 208 Y HA -0.044 4.503 4.550 -0.005 0.000 0.343 208 Y C 1.089 176.943 175.900 -0.076 0.000 1.245 208 Y CA 0.176 58.245 58.100 -0.051 0.000 1.462 208 Y CB 0.413 38.848 38.460 -0.042 0.000 1.340 208 Y HN 0.480 nan 8.280 nan 0.000 0.604 209 E N 3.495 123.790 120.200 0.157 0.000 2.409 209 E HA 0.104 4.450 4.350 -0.006 0.000 0.257 209 E C -2.364 174.254 176.600 0.030 0.000 1.150 209 E CA -1.889 54.550 56.400 0.065 0.000 0.942 209 E CB -0.041 29.711 29.700 0.086 0.000 0.979 209 E HN 0.314 nan 8.360 nan 0.000 0.447 210 P HA -0.048 nan 4.420 nan 0.000 0.261 210 P C -0.211 177.018 177.300 -0.120 0.000 1.183 210 P CA 0.751 63.860 63.100 0.016 0.000 0.761 210 P CB 0.337 32.107 31.700 0.116 0.000 0.785 211 R N 1.323 121.706 120.500 -0.196 0.000 4.000 211 R HA -0.217 4.119 4.340 -0.006 0.000 0.362 211 R C 0.562 176.773 176.300 -0.149 0.000 1.183 211 R CA 0.689 56.636 56.100 -0.254 0.000 1.011 211 R CB -1.511 28.533 30.300 -0.426 0.000 1.501 211 R HN 0.567 nan 8.270 nan 0.000 0.553 212 Q N -0.721 119.005 119.800 -0.122 0.000 2.356 212 Q HA 0.306 4.642 4.340 -0.006 0.000 0.205 212 Q C 0.883 176.580 176.000 -0.505 0.000 0.901 212 Q CA 0.909 56.617 55.803 -0.159 0.000 0.938 212 Q CB 0.792 29.540 28.738 0.017 0.000 1.081 212 Q HN 0.441 nan 8.270 nan 0.000 0.517 213 A N 2.158 124.634 122.820 -0.572 0.000 2.286 213 A HA 0.552 4.869 4.320 -0.006 0.000 0.286 213 A C -2.196 175.115 177.584 -0.454 0.000 1.097 213 A CA -1.271 50.197 52.037 -0.949 0.000 0.821 213 A CB -0.159 18.567 19.000 -0.457 0.000 1.076 213 A HN -0.055 nan 8.150 nan 0.000 0.490 214 P HA 0.103 nan 4.420 nan 0.000 0.268 214 P C -0.515 176.734 177.300 -0.086 0.000 1.205 214 P CA 0.096 63.102 63.100 -0.156 0.000 0.771 214 P CB 0.126 31.760 31.700 -0.110 0.000 0.858 215 F N 2.714 122.579 119.950 -0.142 0.000 2.590 215 F HA 0.304 4.828 4.527 -0.006 0.000 0.389 215 F C 1.507 177.228 175.800 -0.132 0.000 1.049 215 F CA 2.054 59.989 58.000 -0.107 0.000 1.199 215 F CB -0.379 38.578 39.000 -0.071 0.000 1.058 215 F HN 0.620 nan 8.300 nan 0.000 0.556 216 G N 4.741 113.140 108.800 -0.669 0.000 2.284 216 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.201 216 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.201 216 G C 0.291 174.842 174.900 -0.581 0.000 0.998 216 G CA -0.424 44.328 45.100 -0.580 0.000 0.651 216 G HN 0.671 nan 8.290 nan 0.000 0.489 217 R N 0.581 120.789 120.500 -0.486 0.000 2.668 217 R HA 0.750 5.086 4.340 -0.006 0.000 0.279 217 R C 0.281 176.488 176.300 -0.154 0.000 0.976 217 R CA 0.016 55.856 56.100 -0.433 0.000 0.978 217 R CB 1.566 31.699 30.300 -0.279 0.000 1.133 217 R HN 0.421 nan 8.270 nan 0.000 0.484 218 A N 1.811 124.626 122.820 -0.008 0.000 2.366 218 A HA 0.259 4.575 4.320 -0.006 0.000 0.272 218 A C -0.577 176.889 177.584 -0.196 0.000 1.135 218 A CA -0.517 51.377 52.037 -0.239 0.000 0.804 218 A CB 0.207 18.826 19.000 -0.635 0.000 1.064 218 A HN 0.775 nan 8.150 nan 0.000 0.499 219 D N 1.241 121.512 120.400 -0.215 0.000 2.650 219 D HA 0.315 4.951 4.640 -0.006 0.000 0.255 219 D C 0.648 176.762 176.300 -0.310 0.000 1.135 219 D CA -0.640 53.277 54.000 -0.139 0.000 1.099 219 D CB 0.438 41.223 40.800 -0.024 0.000 1.273 219 D HN 0.315 nan 8.370 nan 0.000 0.628 220 K N -0.666 119.514 120.400 -0.367 0.000 2.152 220 K HA -0.104 4.212 4.320 -0.006 0.000 0.206 220 K C 1.891 177.784 176.600 -1.180 0.000 1.048 220 K CA 1.460 57.296 56.287 -0.752 0.000 0.933 220 K CB -0.356 31.648 32.500 -0.827 0.000 0.721 220 K HN 0.477 nan 8.250 nan 0.000 0.447 221 A N 1.392 123.773 122.820 -0.732 0.000 1.969 221 A HA -0.055 4.262 4.320 -0.006 0.000 0.218 221 A C 2.340 179.887 177.584 -0.063 0.000 1.169 221 A CA 1.594 53.458 52.037 -0.288 0.000 0.635 221 A CB -0.486 18.597 19.000 0.138 0.000 0.810 221 A HN 0.321 nan 8.150 nan 0.000 0.445 222 A N 0.449 123.188 122.820 -0.135 0.000 1.930 222 A HA -0.204 4.113 4.320 -0.006 0.000 0.217 222 A C 2.082 179.766 177.584 0.167 0.000 1.175 222 A CA 1.760 53.814 52.037 0.028 0.000 0.627 222 A CB -0.635 18.110 19.000 -0.426 0.000 0.815 222 A HN 0.597 nan 8.150 nan 0.000 0.443 223 N N -0.482 118.150 118.700 -0.113 0.000 2.058 223 N HA -0.196 4.540 4.740 -0.006 0.000 0.191 223 N C 1.687 177.371 175.510 0.289 0.000 1.037 223 N CA 1.928 55.053 53.050 0.125 0.000 0.848 223 N CB -0.413 38.027 38.487 -0.078 0.000 1.021 223 N HN 0.615 nan 8.380 nan 0.000 0.422 224 W N 1.089 122.536 121.300 0.244 0.000 2.342 224 W HA -0.091 4.565 4.660 -0.007 0.000 0.297 224 W C 2.296 178.960 176.519 0.242 0.000 1.213 224 W CA 0.048 57.590 57.345 0.330 0.000 1.251 224 W CB -1.350 28.309 29.460 0.332 0.000 1.136 224 W HN 0.168 nan 8.180 nan 0.000 0.526 225 L N 0.150 121.600 121.223 0.380 0.000 2.056 225 L HA -0.136 4.200 4.340 -0.006 0.000 0.207 225 L C 2.333 179.202 176.870 -0.002 0.000 1.078 225 L CA 1.498 56.430 54.840 0.152 0.000 0.749 225 L CB -1.312 40.758 42.059 0.019 0.000 0.901 225 L HN -0.091 nan 8.230 nan 0.000 0.433 226 L N -0.531 120.751 121.223 0.099 0.000 2.093 226 L HA -0.141 4.195 4.340 -0.006 0.000 0.208 226 L C 2.622 179.443 176.870 -0.081 0.000 1.085 226 L CA 1.601 56.422 54.840 -0.031 0.000 0.755 226 L CB -0.624 41.574 42.059 0.231 0.000 0.904 226 L HN 0.222 nan 8.230 nan 0.000 0.435 227 R N -0.577 119.925 120.500 0.003 0.000 2.096 227 R HA -0.074 4.262 4.340 -0.006 0.000 0.235 227 R C 2.231 178.522 176.300 -0.014 0.000 1.127 227 R CA 1.188 57.191 56.100 -0.163 0.000 0.968 227 R CB -0.635 29.475 30.300 -0.317 0.000 0.861 227 R HN 0.507 nan 8.270 nan 0.000 0.440 228 A N 1.349 124.273 122.820 0.174 0.000 1.902 228 A HA -0.195 4.121 4.320 -0.006 0.000 0.217 228 A C 2.158 179.842 177.584 0.167 0.000 1.181 228 A CA 1.336 53.543 52.037 0.283 0.000 0.623 228 A CB -0.476 18.682 19.000 0.264 0.000 0.818 228 A HN 0.229 nan 8.150 nan 0.000 0.443 229 R N -0.483 120.015 120.500 -0.004 0.000 2.081 229 R HA -0.065 4.271 4.340 -0.006 0.000 0.235 229 R C 1.988 178.289 176.300 0.002 0.000 1.131 229 R CA 1.498 57.541 56.100 -0.096 0.000 0.960 229 R CB -0.387 29.667 30.300 -0.411 0.000 0.856 229 R HN 0.509 nan 8.270 nan 0.000 0.436 230 L N -0.361 120.852 121.223 -0.017 0.000 2.017 230 L HA -0.206 4.131 4.340 -0.006 0.000 0.208 230 L C 2.295 179.318 176.870 0.255 0.000 1.073 230 L CA 1.403 56.350 54.840 0.179 0.000 0.745 230 L CB -0.575 41.436 42.059 -0.081 0.000 0.894 230 L HN 0.196 nan 8.230 nan 0.000 0.432 231 Y N -0.747 119.670 120.300 0.195 0.000 2.181 231 Y HA -0.279 4.267 4.550 -0.006 0.000 0.288 231 Y C 2.299 178.221 175.900 0.036 0.000 1.146 231 Y CA 1.273 59.463 58.100 0.150 0.000 1.164 231 Y CB -0.579 37.949 38.460 0.113 0.000 0.982 231 Y HN 0.072 nan 8.280 nan 0.000 0.515 232 L N 0.349 121.720 121.223 0.246 0.000 2.083 232 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 232 L C 1.458 178.372 176.870 0.073 0.000 1.083 232 L CA 1.892 56.869 54.840 0.228 0.000 0.752 232 L CB -0.501 41.717 42.059 0.265 0.000 0.899 232 L HN 0.185 nan 8.230 nan 0.000 0.433 233 N N -0.742 117.941 118.700 -0.029 0.000 2.268 233 N HA 0.139 4.875 4.740 -0.006 0.000 0.204 233 N C 1.575 176.756 175.510 -0.550 0.000 1.124 233 N CA 0.689 53.542 53.050 -0.329 0.000 0.838 233 N CB 0.402 38.602 38.487 -0.479 0.000 0.994 233 N HN 0.419 nan 8.380 nan 0.000 0.489 234 A N 0.824 123.473 122.820 -0.286 0.000 1.978 234 A HA -0.068 4.248 4.320 -0.006 0.000 0.220 234 A C 2.289 179.644 177.584 -0.380 0.000 1.170 234 A CA 1.890 53.693 52.037 -0.391 0.000 0.636 234 A CB -0.905 17.938 19.000 -0.261 0.000 0.810 234 A HN 0.324 nan 8.150 nan 0.000 0.448 235 G N -0.574 108.032 108.800 -0.323 0.000 2.418 235 G HA2 -0.114 3.843 3.960 -0.006 0.000 0.217 235 G HA3 -0.114 3.843 3.960 -0.006 0.000 0.217 235 G C 1.503 176.299 174.900 -0.174 0.000 1.158 235 G CA 1.265 46.235 45.100 -0.217 0.000 0.771 235 G HN 0.331 nan 8.290 nan 0.000 0.545 236 V N 0.145 119.911 119.914 -0.247 0.000 2.307 236 V HA -0.159 3.957 4.120 -0.006 0.000 0.245 236 V C 2.477 178.551 176.094 -0.033 0.000 1.045 236 V CA 1.468 63.665 62.300 -0.171 0.000 1.024 236 V CB -0.723 30.931 31.823 -0.281 0.000 0.651 236 V HN 0.430 nan 8.190 nan 0.000 0.449 237 Y N 1.088 121.358 120.300 -0.049 0.000 2.395 237 Y HA -0.036 4.510 4.550 -0.006 0.000 0.293 237 Y C 2.608 178.438 175.900 -0.116 0.000 1.123 237 Y CA 1.194 59.262 58.100 -0.053 0.000 1.227 237 Y CB -1.145 37.309 38.460 -0.011 0.000 1.012 237 Y HN 0.518 nan 8.280 nan 0.000 0.552 238 T N -5.728 108.777 114.554 -0.083 0.000 2.975 238 T HA 0.454 4.801 4.350 -0.006 0.000 0.261 238 T C 1.718 176.374 174.700 -0.073 0.000 0.984 238 T CA 0.497 62.532 62.100 -0.109 0.000 0.911 238 T CB 0.230 68.947 68.868 -0.250 0.000 1.127 238 T HN 0.362 nan 8.240 nan 0.000 0.514 239 G N 1.281 110.035 108.800 -0.076 0.000 2.176 239 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.253 239 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.253 239 G C -0.129 174.731 174.900 -0.065 0.000 0.979 239 G CA 0.099 45.169 45.100 -0.050 0.000 0.641 239 G HN 0.674 nan 8.290 nan 0.000 0.530 240 Q N 1.438 121.176 119.800 -0.104 0.000 2.327 240 Q HA 0.474 4.810 4.340 -0.006 0.000 0.270 240 Q C 0.429 176.334 176.000 -0.159 0.000 1.022 240 Q CA 0.213 55.957 55.803 -0.099 0.000 0.773 240 Q CB 1.835 30.531 28.738 -0.070 0.000 1.251 240 Q HN 0.586 nan 8.270 nan 0.000 0.457 241 T N -1.264 113.187 114.554 -0.172 0.000 2.828 241 T HA 0.284 4.630 4.350 -0.006 0.000 0.290 241 T C 0.128 174.664 174.700 -0.274 0.000 1.019 241 T CA -0.359 61.540 62.100 -0.336 0.000 1.031 241 T CB 1.001 69.638 68.868 -0.385 0.000 1.001 241 T HN 0.394 nan 8.240 nan 0.000 0.531 242 D N 0.289 120.458 120.400 -0.384 0.000 3.220 242 D HA 0.177 4.814 4.640 -0.006 0.000 0.309 242 D C -0.169 176.040 176.300 -0.152 0.000 1.276 242 D CA -0.501 53.410 54.000 -0.149 0.000 0.736 242 D CB -0.300 40.538 40.800 0.065 0.000 1.304 242 D HN 0.555 nan 8.370 nan 0.000 0.582 243 Y N 0.562 120.885 120.300 0.039 0.000 2.352 243 Y HA 0.007 4.553 4.550 -0.006 0.000 0.292 243 Y C 2.422 178.331 175.900 0.014 0.000 1.136 243 Y CA 1.237 59.362 58.100 0.042 0.000 1.227 243 Y CB -0.385 38.095 38.460 0.033 0.000 0.991 243 Y HN 0.340 nan 8.280 nan 0.000 0.545 244 A N -0.009 122.872 122.820 0.102 0.000 1.930 244 A HA -0.141 4.176 4.320 -0.006 0.000 0.217 244 A C 2.289 179.852 177.584 -0.036 0.000 1.175 244 A CA 1.362 53.418 52.037 0.032 0.000 0.627 244 A CB -0.278 18.722 19.000 0.000 0.000 0.815 244 A HN 0.134 nan 8.150 nan 0.000 0.443 245 K N -0.189 120.125 120.400 -0.144 0.000 2.103 245 K HA 0.060 4.376 4.320 -0.006 0.000 0.204 245 K C 2.256 178.775 176.600 -0.134 0.000 1.052 245 K CA 1.150 57.218 56.287 -0.365 0.000 0.945 245 K CB -0.643 31.182 32.500 -1.125 0.000 0.722 245 K HN 0.431 nan 8.250 nan 0.000 0.443 246 A N 1.494 124.348 122.820 0.058 0.000 1.902 246 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 246 A C 2.160 179.866 177.584 0.203 0.000 1.181 246 A CA 1.822 54.016 52.037 0.261 0.000 0.623 246 A CB -0.415 18.782 19.000 0.329 0.000 0.818 246 A HN 0.454 nan 8.150 nan 0.000 0.443 247 E N -0.322 119.959 120.200 0.136 0.000 2.077 247 E HA -0.248 4.098 4.350 -0.006 0.000 0.193 247 E C 2.047 178.655 176.600 0.014 0.000 0.989 247 E CA 1.312 57.759 56.400 0.079 0.000 0.800 247 E CB -0.193 29.541 29.700 0.057 0.000 0.746 247 E HN 0.751 nan 8.360 nan 0.000 0.452 248 E N -0.575 119.607 120.200 -0.030 0.000 2.038 248 E HA -0.226 4.120 4.350 -0.006 0.000 0.195 248 E C 1.900 178.342 176.600 -0.263 0.000 1.000 248 E CA 1.432 57.730 56.400 -0.169 0.000 0.803 248 E CB -0.194 29.365 29.700 -0.235 0.000 0.750 248 E HN 0.389 nan 8.360 nan 0.000 0.448 249 Y N 0.011 120.280 120.300 -0.052 0.000 2.293 249 Y HA -0.090 4.456 4.550 -0.006 0.000 0.291 249 Y C 2.290 178.205 175.900 0.025 0.000 1.137 249 Y CA 0.998 59.093 58.100 -0.007 0.000 1.202 249 Y CB -0.266 38.292 38.460 0.163 0.000 0.990 249 Y HN 0.182 nan 8.280 nan 0.000 0.537 250 A N -0.877 122.031 122.820 0.146 0.000 1.902 250 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 250 A C 2.391 179.960 177.584 -0.026 0.000 1.181 250 A CA 1.966 54.051 52.037 0.081 0.000 0.623 250 A CB -0.912 18.134 19.000 0.078 0.000 0.818 250 A HN 0.357 nan 8.150 nan 0.000 0.443 251 S N -0.316 115.339 115.700 -0.075 0.000 2.402 251 S HA -0.123 4.343 4.470 -0.006 0.000 0.229 251 S C 1.897 176.403 174.600 -0.156 0.000 1.021 251 S CA 1.524 59.651 58.200 -0.122 0.000 0.974 251 S CB -0.194 62.932 63.200 -0.124 0.000 0.800 251 S HN 0.632 nan 8.310 nan 0.000 0.484 252 K N 0.704 120.951 120.400 -0.255 0.000 2.097 252 K HA -0.041 4.275 4.320 -0.006 0.000 0.206 252 K C 1.973 178.521 176.600 -0.086 0.000 1.049 252 K CA 1.154 57.181 56.287 -0.433 0.000 0.933 252 K CB -0.301 31.590 32.500 -1.014 0.000 0.717 252 K HN 0.171 nan 8.250 nan 0.000 0.442 253 V N 1.622 121.616 119.914 0.133 0.000 2.358 253 V HA -0.214 3.903 4.120 -0.006 0.000 0.246 253 V C 2.119 178.314 176.094 0.168 0.000 1.047 253 V CA 1.558 64.042 62.300 0.307 0.000 1.035 253 V CB -0.368 31.599 31.823 0.240 0.000 0.658 253 V HN 0.267 nan 8.190 nan 0.000 0.452 254 I N 0.996 121.566 120.570 -0.001 0.000 2.361 254 I HA -0.134 4.032 4.170 -0.006 0.000 0.251 254 I C 2.320 178.452 176.117 0.025 0.000 1.133 254 I CA 1.585 62.837 61.300 -0.081 0.000 1.413 254 I CB -0.622 37.194 38.000 -0.307 0.000 1.073 254 I HN 0.416 nan 8.210 nan 0.000 0.424 255 G N 0.227 109.040 108.800 0.022 0.000 2.920 255 G HA2 -0.044 3.912 3.960 -0.006 0.000 0.208 255 G HA3 -0.044 3.912 3.960 -0.006 0.000 0.208 255 G C 0.821 175.783 174.900 0.104 0.000 1.159 255 G CA 0.431 45.553 45.100 0.037 0.000 0.784 255 G HN 0.459 nan 8.290 nan 0.000 0.535 256 S N -0.592 115.224 115.700 0.194 0.000 2.652 256 S HA 0.584 5.050 4.470 -0.006 0.000 0.267 256 S C 1.767 176.476 174.600 0.181 0.000 1.201 256 S CA 0.266 58.621 58.200 0.260 0.000 0.996 256 S CB 1.403 64.874 63.200 0.452 0.000 1.054 256 S HN 0.374 nan 8.310 nan 0.000 0.561 257 A N -0.685 122.197 122.820 0.104 0.000 2.172 257 A HA 0.164 4.481 4.320 -0.006 0.000 0.216 257 A C 0.352 177.921 177.584 -0.024 0.000 1.154 257 A CA 0.470 52.504 52.037 -0.005 0.000 0.701 257 A CB -1.047 17.892 19.000 -0.101 0.000 0.789 257 A HN 0.716 nan 8.150 nan 0.000 0.465 258 Y N 0.604 120.971 120.300 0.110 0.000 2.480 258 Y HA 0.316 4.862 4.550 -0.007 0.000 0.338 258 Y C 0.744 176.716 175.900 0.120 0.000 1.220 258 Y CA 0.556 58.725 58.100 0.115 0.000 1.430 258 Y CB 0.606 39.149 38.460 0.139 0.000 1.311 258 Y HN 0.058 nan 8.280 nan 0.000 0.575 259 K N 2.241 122.809 120.400 0.280 0.000 2.509 259 K HA 0.449 4.765 4.320 -0.006 0.000 0.266 259 K C -1.281 175.434 176.600 0.192 0.000 0.987 259 K CA -0.942 55.469 56.287 0.208 0.000 0.868 259 K CB 2.076 34.652 32.500 0.125 0.000 1.421 259 K HN 0.539 nan 8.250 nan 0.000 0.444 260 L N 1.095 122.413 121.223 0.158 0.000 2.380 260 L HA 0.211 4.548 4.340 -0.006 0.000 0.273 260 L C 0.727 177.632 176.870 0.058 0.000 1.138 260 L CA -0.705 54.199 54.840 0.106 0.000 0.832 260 L CB 0.926 43.017 42.059 0.053 0.000 1.124 260 L HN 0.571 nan 8.230 nan 0.000 0.454 261 C N 2.740 122.061 119.300 0.034 0.000 2.642 261 C HA 0.046 4.503 4.460 -0.006 0.000 0.420 261 C C 1.999 176.994 174.990 0.008 0.000 1.349 261 C CA 0.056 59.074 59.018 0.000 0.000 1.821 261 C CB 0.210 27.917 27.740 -0.055 0.000 2.637 261 C HN 0.990 nan 8.230 nan 0.000 0.605 262 T N 1.221 115.778 114.554 0.005 0.000 3.118 262 T HA -0.007 4.340 4.350 -0.006 0.000 0.260 262 T C 0.501 175.213 174.700 0.019 0.000 1.139 262 T CA 0.637 62.743 62.100 0.009 0.000 1.085 262 T CB -0.306 68.563 68.868 0.003 0.000 0.934 262 T HN 0.769 nan 8.240 nan 0.000 0.518 263 N N 0.075 118.787 118.700 0.019 0.000 2.576 263 N HA 0.147 4.883 4.740 -0.006 0.000 0.269 263 N C -0.031 175.516 175.510 0.062 0.000 1.058 263 N CA -0.701 52.374 53.050 0.041 0.000 0.860 263 N CB 1.123 39.620 38.487 0.016 0.000 1.249 263 N HN 0.172 nan 8.380 nan 0.000 0.525 264 Y N 3.649 123.940 120.300 -0.016 0.000 2.069 264 Y HA -0.355 4.191 4.550 -0.008 0.000 0.278 264 Y C 2.381 178.306 175.900 0.042 0.000 1.175 264 Y CA 2.980 61.086 58.100 0.010 0.000 1.134 264 Y CB -0.109 38.380 38.460 0.048 0.000 0.965 264 Y HN 0.657 nan 8.280 nan 0.000 0.498 265 S N -0.370 115.452 115.700 0.204 0.000 2.402 265 S HA -0.276 4.191 4.470 -0.006 0.000 0.233 265 S C 1.674 176.263 174.600 -0.018 0.000 1.030 265 S CA 1.619 59.901 58.200 0.136 0.000 1.003 265 S CB -0.707 62.575 63.200 0.137 0.000 0.813 265 S HN 0.715 nan 8.310 nan 0.000 0.477 266 E N 1.099 121.253 120.200 -0.076 0.000 2.265 266 E HA -0.003 4.343 4.350 -0.006 0.000 0.196 266 E C 1.828 178.273 176.600 -0.259 0.000 0.996 266 E CA 0.965 57.297 56.400 -0.115 0.000 0.832 266 E CB -0.427 29.225 29.700 -0.080 0.000 0.756 266 E HN 0.570 nan 8.360 nan 0.000 0.491 267 L N -0.384 120.519 121.223 -0.533 0.000 2.275 267 L HA -0.117 4.219 4.340 -0.006 0.000 0.215 267 L C 0.892 177.123 176.870 -1.065 0.000 1.119 267 L CA 0.773 55.076 54.840 -0.895 0.000 0.790 267 L CB 0.023 41.215 42.059 -1.446 0.000 0.919 267 L HN 0.124 nan 8.230 nan 0.000 0.443 268 F N -1.404 118.363 119.950 -0.306 0.000 2.791 268 F HA 0.350 4.873 4.527 -0.008 0.000 0.308 268 F C 0.459 176.217 175.800 -0.069 0.000 1.138 268 F CA -0.283 57.523 58.000 -0.324 0.000 1.294 268 F CB -0.294 38.252 39.000 -0.758 0.000 0.975 268 F HN -0.117 nan 8.300 nan 0.000 0.512 269 M N -0.573 119.052 119.600 0.042 0.000 2.654 269 M HA 0.522 4.998 4.480 -0.006 0.000 0.310 269 M C 1.472 177.824 176.300 0.085 0.000 1.211 269 M CA -0.607 54.746 55.300 0.090 0.000 0.947 269 M CB 1.615 34.251 32.600 0.060 0.000 1.647 269 M HN 0.077 nan 8.290 nan 0.000 0.481 270 A N 0.456 123.328 122.820 0.086 0.000 2.076 270 A HA -0.140 4.176 4.320 -0.006 0.000 0.220 270 A C 0.951 178.562 177.584 0.046 0.000 1.160 270 A CA 1.870 53.944 52.037 0.061 0.000 0.653 270 A CB -0.738 18.281 19.000 0.032 0.000 0.801 270 A HN 0.879 nan 8.150 nan 0.000 0.455 271 D N -0.547 119.872 120.400 0.032 0.000 2.525 271 D HA -0.027 4.610 4.640 -0.006 0.000 0.229 271 D C 0.346 176.640 176.300 -0.010 0.000 1.202 271 D CA 0.076 54.082 54.000 0.010 0.000 0.828 271 D CB -0.984 39.817 40.800 0.001 0.000 1.008 271 D HN 0.443 nan 8.370 nan 0.000 0.493 272 N N 1.065 119.770 118.700 0.009 0.000 2.571 272 N HA -0.159 4.578 4.740 -0.006 0.000 0.189 272 N C 0.455 175.976 175.510 0.019 0.000 1.154 272 N CA 0.538 53.584 53.050 -0.006 0.000 0.907 272 N CB -0.244 38.237 38.487 -0.010 0.000 0.977 272 N HN 0.299 nan 8.380 nan 0.000 0.449 273 D N -0.983 119.425 120.400 0.013 0.000 2.398 273 D HA 0.052 4.689 4.640 -0.006 0.000 0.210 273 D C 0.567 176.729 176.300 -0.229 0.000 1.094 273 D CA 0.049 54.037 54.000 -0.020 0.000 0.839 273 D CB 0.013 40.924 40.800 0.185 0.000 0.963 273 D HN 0.416 nan 8.370 nan 0.000 0.506 274 E N -0.269 119.830 120.200 -0.169 0.000 2.505 274 E HA 0.064 4.410 4.350 -0.006 0.000 0.212 274 E C 0.191 176.702 176.600 -0.147 0.000 0.825 274 E CA -0.303 56.003 56.400 -0.158 0.000 1.333 274 E CB 0.563 30.214 29.700 -0.082 0.000 1.319 274 E HN 0.128 nan 8.360 nan 0.000 0.658 275 N N 2.103 120.729 118.700 -0.123 0.000 2.399 275 N HA -0.054 4.683 4.740 -0.006 0.000 0.259 275 N C 0.901 176.339 175.510 -0.119 0.000 1.160 275 N CA -0.015 52.976 53.050 -0.097 0.000 0.946 275 N CB 0.745 39.190 38.487 -0.071 0.000 1.156 275 N HN -0.021 nan 8.380 nan 0.000 0.489 276 E N 3.740 123.875 120.200 -0.110 0.000 2.160 276 E HA -0.272 4.074 4.350 -0.006 0.000 0.195 276 E C 1.322 177.881 176.600 -0.069 0.000 0.991 276 E CA 1.489 57.826 56.400 -0.104 0.000 0.810 276 E CB -0.122 29.528 29.700 -0.084 0.000 0.742 276 E HN 0.697 nan 8.360 nan 0.000 0.466 277 N N -0.277 118.389 118.700 -0.056 0.000 2.149 277 N HA -0.132 4.604 4.740 -0.006 0.000 0.188 277 N C 1.406 176.891 175.510 -0.041 0.000 1.019 277 N CA 1.756 54.783 53.050 -0.038 0.000 0.857 277 N CB -0.381 38.085 38.487 -0.036 0.000 0.997 277 N HN 0.278 nan 8.380 nan 0.000 0.426 278 A N 0.054 122.834 122.820 -0.065 0.000 1.903 278 A HA 0.092 4.408 4.320 -0.006 0.000 0.213 278 A C 2.250 179.822 177.584 -0.020 0.000 1.185 278 A CA 0.808 52.799 52.037 -0.077 0.000 0.628 278 A CB -0.377 18.554 19.000 -0.114 0.000 0.830 278 A HN 0.309 nan 8.150 nan 0.000 0.446 279 M N 0.490 120.060 119.600 -0.051 0.000 2.202 279 M HA -0.252 4.224 4.480 -0.006 0.000 0.262 279 M C 2.342 178.717 176.300 0.125 0.000 1.063 279 M CA 1.873 57.159 55.300 -0.024 0.000 1.097 279 M CB -0.538 31.871 32.600 -0.319 0.000 1.382 279 M HN 0.719 nan 8.290 nan 0.000 0.413 280 Q N 0.489 120.334 119.800 0.074 0.000 2.364 280 Q HA -0.207 4.129 4.340 -0.006 0.000 0.209 280 Q C 1.529 177.715 176.000 0.311 0.000 0.977 280 Q CA 1.677 57.557 55.803 0.128 0.000 0.885 280 Q CB -0.307 28.466 28.738 0.058 0.000 0.941 280 Q HN 0.672 nan 8.270 nan 0.000 0.464 281 E N 0.737 121.090 120.200 0.255 0.000 2.389 281 E HA 0.139 4.485 4.350 -0.006 0.000 0.199 281 E C 0.032 176.755 176.600 0.206 0.000 0.978 281 E CA -0.255 56.292 56.400 0.245 0.000 0.912 281 E CB 0.445 30.215 29.700 0.116 0.000 0.907 281 E HN 0.385 nan 8.360 nan 0.000 0.494 282 I N 2.626 123.347 120.570 0.252 0.000 2.311 282 I HA 0.055 4.222 4.170 -0.006 0.000 0.297 282 I C 0.968 177.207 176.117 0.203 0.000 1.131 282 I CA -0.055 61.379 61.300 0.223 0.000 1.289 282 I CB 0.634 38.806 38.000 0.287 0.000 1.446 282 I HN 0.202 nan 8.210 nan 0.000 0.524 283 I N 5.534 126.068 120.570 -0.060 0.000 2.439 283 I HA -0.102 4.064 4.170 -0.006 0.000 0.251 283 I C 0.489 176.576 176.117 -0.050 0.000 1.139 283 I CA 1.147 62.282 61.300 -0.275 0.000 1.438 283 I CB 0.143 37.928 38.000 -0.359 0.000 1.085 283 I HN 0.426 nan 8.210 nan 0.000 0.427 284 L N 2.713 123.940 121.223 0.006 0.000 2.568 284 L HA 0.499 4.835 4.340 -0.006 0.000 0.262 284 L C -2.939 173.890 176.870 -0.067 0.000 0.980 284 L CA -1.702 53.064 54.840 -0.123 0.000 0.882 284 L CB 1.584 43.423 42.059 -0.367 0.000 1.198 284 L HN -0.255 nan 8.230 nan 0.000 0.425 285 P HA 0.406 nan 4.420 nan 0.000 0.290 285 P C -0.713 176.522 177.300 -0.107 0.000 1.275 285 P CA -0.393 62.617 63.100 -0.150 0.000 0.841 285 P CB 2.010 33.466 31.700 -0.407 0.000 1.042 286 I N 3.797 124.366 120.570 -0.001 0.000 2.306 286 I HA 0.236 4.403 4.170 -0.006 0.000 0.288 286 I C 0.949 177.061 176.117 -0.009 0.000 1.036 286 I CA -0.832 60.477 61.300 0.014 0.000 1.221 286 I CB 0.619 38.653 38.000 0.056 0.000 1.385 286 I HN 0.078 nan 8.210 nan 0.000 0.472 287 R N 6.131 126.612 120.500 -0.032 0.000 2.489 287 R HA 0.249 4.586 4.340 -0.006 0.000 0.287 287 R C -0.348 175.955 176.300 0.005 0.000 1.053 287 R CA -0.086 56.010 56.100 -0.007 0.000 1.036 287 R CB 0.474 30.759 30.300 -0.025 0.000 0.966 287 R HN 0.534 nan 8.270 nan 0.000 0.432 288 Q N 1.246 121.058 119.800 0.020 0.000 2.397 288 Q HA 0.380 4.717 4.340 -0.006 0.000 0.275 288 Q C -1.094 174.921 176.000 0.025 0.000 1.090 288 Q CA -0.694 55.115 55.803 0.010 0.000 0.809 288 Q CB 3.223 31.957 28.738 -0.006 0.000 1.362 288 Q HN 0.420 nan 8.270 nan 0.000 0.431 289 D N -0.285 120.127 120.400 0.020 0.000 2.890 289 D HA 0.284 4.920 4.640 -0.006 0.000 0.233 289 D C 0.675 176.999 176.300 0.040 0.000 1.306 289 D CA -0.283 53.737 54.000 0.033 0.000 0.929 289 D CB 1.881 42.700 40.800 0.031 0.000 1.512 289 D HN 0.625 nan 8.370 nan 0.000 0.568 290 G N 1.892 110.734 108.800 0.069 0.000 2.529 290 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.219 290 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.219 290 G C 1.499 176.464 174.900 0.109 0.000 1.177 290 G CA 1.785 46.952 45.100 0.112 0.000 0.773 290 G HN 0.564 nan 8.290 nan 0.000 0.573 291 V N -1.806 118.183 119.914 0.126 0.000 2.871 291 V HA 0.177 4.293 4.120 -0.006 0.000 0.256 291 V C 2.251 178.380 176.094 0.058 0.000 1.082 291 V CA 2.093 64.472 62.300 0.132 0.000 1.105 291 V CB -0.278 31.632 31.823 0.144 0.000 0.713 291 V HN 0.351 nan 8.190 nan 0.000 0.473 292 K N 0.642 121.059 120.400 0.028 0.000 2.172 292 K HA 0.103 4.419 4.320 -0.006 0.000 0.203 292 K C 2.244 178.825 176.600 -0.032 0.000 1.040 292 K CA 1.338 57.625 56.287 -0.001 0.000 0.974 292 K CB -0.324 32.179 32.500 0.004 0.000 0.857 292 K HN 0.434 nan 8.250 nan 0.000 0.464 293 T N 0.876 115.411 114.554 -0.031 0.000 2.942 293 T HA 0.007 4.354 4.350 -0.006 0.000 0.265 293 T C 0.566 175.203 174.700 -0.106 0.000 1.062 293 T CA 0.427 62.501 62.100 -0.043 0.000 1.139 293 T CB -0.098 68.756 68.868 -0.023 0.000 0.883 293 T HN 0.225 nan 8.240 nan 0.000 0.468 294 R N 0.429 120.806 120.500 -0.205 0.000 3.835 294 R HA -0.248 4.089 4.340 -0.006 0.000 0.455 294 R C 0.859 176.654 176.300 -0.842 0.000 0.241 294 R CA 1.358 57.043 56.100 -0.692 0.000 1.439 294 R CB -1.401 28.519 30.300 -0.633 0.000 0.987 294 R HN 0.282 nan 8.270 nan 0.000 0.570 295 N N 0.165 118.265 118.700 -1.000 0.000 2.398 295 N HA 0.068 4.804 4.740 -0.006 0.000 0.188 295 N C 0.141 175.429 175.510 -0.371 0.000 1.122 295 N CA 0.507 53.237 53.050 -0.533 0.000 0.866 295 N CB 0.251 38.469 38.487 -0.448 0.000 0.970 295 N HN 0.313 nan 8.380 nan 0.000 0.462 296 Y N -1.313 118.881 120.300 -0.176 0.000 2.607 296 Y HA 0.470 5.016 4.550 -0.006 0.000 0.266 296 Y C 1.319 177.187 175.900 -0.053 0.000 1.178 296 Y CA -0.598 57.446 58.100 -0.093 0.000 1.226 296 Y CB 0.253 38.642 38.460 -0.119 0.000 1.144 296 Y HN -0.095 nan 8.280 nan 0.000 0.528 297 G N -0.757 108.073 108.800 0.050 0.000 2.531 297 G HA2 0.428 4.384 3.960 -0.006 0.000 0.313 297 G HA3 0.428 4.384 3.960 -0.006 0.000 0.313 297 G C 1.029 175.947 174.900 0.029 0.000 1.238 297 G CA -0.163 44.955 45.100 0.031 0.000 0.994 297 G HN 0.274 nan 8.290 nan 0.000 0.493 298 G N -0.537 108.249 108.800 -0.023 0.000 2.395 298 G HA2 -0.078 3.879 3.960 -0.006 0.000 0.214 298 G HA3 -0.078 3.879 3.960 -0.006 0.000 0.214 298 G C 2.038 176.801 174.900 -0.229 0.000 1.177 298 G CA 1.633 46.691 45.100 -0.070 0.000 0.794 298 G HN 0.966 nan 8.290 nan 0.000 0.532 299 S N 0.407 115.928 115.700 -0.298 0.000 2.474 299 S HA -0.068 4.399 4.470 -0.006 0.000 0.235 299 S C 2.137 176.583 174.600 -0.258 0.000 0.997 299 S CA 1.734 59.725 58.200 -0.348 0.000 0.949 299 S CB -0.559 62.507 63.200 -0.222 0.000 0.766 299 S HN 0.235 nan 8.310 nan 0.000 0.517 300 T N 1.256 115.713 114.554 -0.161 0.000 2.720 300 T HA -0.126 4.220 4.350 -0.006 0.000 0.268 300 T C 1.427 175.885 174.700 -0.404 0.000 1.037 300 T CA 1.681 63.667 62.100 -0.189 0.000 1.144 300 T CB -0.582 68.270 68.868 -0.027 0.000 0.864 300 T HN 0.610 nan 8.240 nan 0.000 0.444 301 Y N 1.814 121.904 120.300 -0.350 0.000 2.220 301 Y HA 0.088 4.635 4.550 -0.005 0.000 0.291 301 Y C 1.950 177.607 175.900 -0.406 0.000 1.129 301 Y CA 0.582 58.497 58.100 -0.309 0.000 1.161 301 Y CB -0.735 37.723 38.460 -0.003 0.000 0.997 301 Y HN 0.126 nan 8.280 nan 0.000 0.522 302 L N -1.181 119.666 121.223 -0.626 0.000 2.079 302 L HA -0.213 4.123 4.340 -0.006 0.000 0.210 302 L C 2.208 178.797 176.870 -0.469 0.000 1.081 302 L CA 1.222 55.560 54.840 -0.837 0.000 0.752 302 L CB -0.653 40.613 42.059 -1.321 0.000 0.896 302 L HN 0.125 nan 8.230 nan 0.000 0.433 303 V N -1.752 117.948 119.914 -0.356 0.000 2.391 303 V HA -0.177 3.939 4.120 -0.006 0.000 0.237 303 V C 2.440 178.347 176.094 -0.312 0.000 1.046 303 V CA 1.290 63.466 62.300 -0.206 0.000 1.053 303 V CB -0.088 31.650 31.823 -0.142 0.000 0.704 303 V HN 0.461 nan 8.190 nan 0.000 0.475 304 C N 1.346 120.312 119.300 -0.558 0.000 2.425 304 C HA -0.055 4.402 4.460 -0.006 0.000 0.277 304 C C 2.866 177.448 174.990 -0.680 0.000 1.280 304 C CA 0.887 59.410 59.018 -0.825 0.000 1.744 304 C CB -1.657 25.106 27.740 -1.628 0.000 1.989 304 C HN 0.710 nan 8.230 nan 0.000 0.491 305 G N 0.288 108.758 108.800 -0.549 0.000 2.509 305 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.218 305 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.218 305 G C 1.507 176.380 174.900 -0.044 0.000 1.124 305 G CA 1.653 46.717 45.100 -0.060 0.000 0.776 305 G HN 0.639 nan 8.290 nan 0.000 0.547 306 T N -2.565 111.949 114.554 -0.068 0.000 3.054 306 T HA 0.419 4.765 4.350 -0.006 0.000 0.255 306 T C 0.775 175.608 174.700 0.222 0.000 1.035 306 T CA -0.523 61.665 62.100 0.148 0.000 0.941 306 T CB 0.614 69.568 68.868 0.144 0.000 1.026 306 T HN -0.045 nan 8.240 nan 0.000 0.533 307 R N 0.519 121.019 120.500 -0.000 0.000 2.873 307 R HA 0.857 5.194 4.340 -0.006 0.000 0.264 307 R C -1.229 174.928 176.300 -0.239 0.000 1.026 307 R CA -1.017 55.070 56.100 -0.021 0.000 1.002 307 R CB 1.714 31.991 30.300 -0.038 0.000 1.174 307 R HN 0.148 nan 8.270 nan 0.000 0.488 308 V N -0.040 119.786 119.914 -0.147 0.000 3.049 308 V HA 0.651 4.767 4.120 -0.006 0.000 0.309 308 V C -0.751 175.337 176.094 -0.011 0.000 1.148 308 V CA -0.886 61.311 62.300 -0.171 0.000 0.990 308 V CB 2.187 33.854 31.823 -0.260 0.000 1.039 308 V HN 0.963 nan 8.190 nan 0.000 0.430 309 A N 3.225 126.046 122.820 0.001 0.000 2.565 309 A HA 0.520 4.836 4.320 -0.006 0.000 0.237 309 A C 1.516 179.129 177.584 0.049 0.000 1.053 309 A CA 1.056 53.107 52.037 0.023 0.000 0.755 309 A CB -0.373 18.640 19.000 0.022 0.000 0.980 309 A HN 2.636 nan 8.150 nan 0.000 0.506 310 G N 0.987 109.813 108.800 0.043 0.000 2.279 310 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.223 310 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.223 310 G C 0.389 175.328 174.900 0.064 0.000 1.015 310 G CA 0.232 45.365 45.100 0.054 0.000 0.621 310 G HN 0.766 nan 8.290 nan 0.000 0.506 311 M N 3.328 122.966 119.600 0.062 0.000 2.245 311 M HA 0.322 4.798 4.480 -0.006 0.000 0.344 311 M C -1.721 174.544 176.300 -0.059 0.000 1.170 311 M CA -1.164 54.137 55.300 0.001 0.000 1.135 311 M CB 0.537 33.133 32.600 -0.006 0.000 1.574 311 M HN 0.106 nan 8.290 nan 0.000 0.452 312 P HA 0.123 nan 4.420 nan 0.000 0.275 312 P C -1.009 176.235 177.300 -0.093 0.000 1.228 312 P CA -0.093 62.949 63.100 -0.097 0.000 0.786 312 P CB 0.561 32.200 31.700 -0.102 0.000 0.927 313 R N 1.442 121.931 120.500 -0.018 0.000 3.188 313 R HA -0.186 4.150 4.340 -0.006 0.000 0.247 313 R C 1.279 177.709 176.300 0.218 0.000 0.918 313 R CA 0.198 56.341 56.100 0.071 0.000 0.629 313 R CB -1.984 28.196 30.300 -0.200 0.000 1.087 313 R HN 0.549 nan 8.270 nan 0.000 0.462 314 M N -0.749 118.939 119.600 0.145 0.000 2.229 314 M HA -0.072 4.404 4.480 -0.006 0.000 0.264 314 M C 1.911 178.257 176.300 0.077 0.000 1.063 314 M CA 1.949 57.300 55.300 0.084 0.000 1.114 314 M CB 0.145 32.757 32.600 0.020 0.000 1.387 314 M HN 0.752 nan 8.290 nan 0.000 0.420 315 G N 0.479 109.303 108.800 0.040 0.000 2.184 315 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.264 315 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.264 315 G C 0.342 175.107 174.900 -0.225 0.000 0.975 315 G CA 0.573 45.469 45.100 -0.339 0.000 0.642 315 G HN 0.521 nan 8.290 nan 0.000 0.536 316 T N -2.006 112.476 114.554 -0.121 0.000 2.840 316 T HA 0.566 4.912 4.350 -0.006 0.000 0.317 316 T C 1.256 175.914 174.700 -0.070 0.000 1.401 316 T CA 1.076 63.111 62.100 -0.108 0.000 1.028 316 T CB 0.969 69.760 68.868 -0.128 0.000 1.317 316 T HN 0.913 nan 8.240 nan 0.000 0.495 317 T N 0.397 114.912 114.554 -0.065 0.000 3.081 317 T HA 0.225 4.571 4.350 -0.006 0.000 0.255 317 T C 0.555 175.248 174.700 -0.012 0.000 1.113 317 T CA 0.245 62.322 62.100 -0.039 0.000 1.082 317 T CB -0.231 68.608 68.868 -0.048 0.000 0.939 317 T HN 0.425 nan 8.240 nan 0.000 0.506 318 N N 1.125 119.820 118.700 -0.009 0.000 2.623 318 N HA 0.455 5.191 4.740 -0.006 0.000 0.256 318 N C -0.512 175.010 175.510 0.019 0.000 1.045 318 N CA -0.459 52.627 53.050 0.059 0.000 0.863 318 N CB 1.132 39.716 38.487 0.161 0.000 1.182 318 N HN 0.329 nan 8.380 nan 0.000 0.523 319 G N 1.720 110.531 108.800 0.017 0.000 2.333 319 G HA2 0.184 4.140 3.960 -0.006 0.000 0.290 319 G HA3 0.184 4.140 3.960 -0.006 0.000 0.290 319 G C 0.292 175.262 174.900 0.116 0.000 1.150 319 G CA -0.440 44.634 45.100 -0.042 0.000 0.895 319 G HN 0.599 nan 8.290 nan 0.000 0.444 320 W N 2.328 123.578 121.300 -0.084 0.000 2.658 320 W HA 0.116 4.774 4.660 -0.004 0.000 0.263 320 W C 1.714 178.178 176.519 -0.092 0.000 1.274 320 W CA -0.043 57.266 57.345 -0.060 0.000 1.343 320 W CB -1.265 28.191 29.460 -0.007 0.000 1.106 320 W HN 0.915 nan 8.180 nan 0.000 0.615 324 F N 2.646 122.620 119.950 0.041 0.000 2.675 324 F HA 1.001 5.524 4.527 -0.006 0.000 0.324 324 F C -0.199 175.616 175.800 0.025 0.000 1.106 324 F CA -1.243 56.717 58.000 -0.066 0.000 0.970 324 F CB 0.826 39.589 39.000 -0.395 0.000 1.385 324 F HN 0.733 nan 8.300 nan 0.000 0.489 325 A N 1.761 124.806 122.820 0.375 0.000 2.401 325 A HA 0.552 4.868 4.320 -0.006 0.000 0.259 325 A C 0.219 178.004 177.584 0.335 0.000 1.103 325 A CA -0.672 51.528 52.037 0.272 0.000 0.789 325 A CB 0.152 19.273 19.000 0.203 0.000 1.035 325 A HN 0.784 nan 8.150 nan 0.000 0.491 326 R N 1.338 121.972 120.500 0.223 0.000 2.637 326 R HA 0.344 4.680 4.340 -0.006 0.000 0.269 326 R C 1.461 177.888 176.300 0.211 0.000 1.089 326 R CA 0.214 56.471 56.100 0.261 0.000 1.177 326 R CB 0.609 31.039 30.300 0.218 0.000 1.091 326 R HN 0.828 nan 8.270 nan 0.000 0.540 327 A N 1.473 124.419 122.820 0.210 0.000 1.940 327 A HA -0.197 4.119 4.320 -0.006 0.000 0.219 327 A C 2.120 179.787 177.584 0.138 0.000 1.176 327 A CA 2.023 54.148 52.037 0.147 0.000 0.631 327 A CB -0.676 18.396 19.000 0.119 0.000 0.814 327 A HN 0.828 nan 8.150 nan 0.000 0.446 328 A N -1.213 121.702 122.820 0.159 0.000 2.019 328 A HA -0.087 4.230 4.320 -0.006 0.000 0.219 328 A C 2.103 179.752 177.584 0.107 0.000 1.164 328 A CA 2.139 54.276 52.037 0.166 0.000 0.644 328 A CB -0.432 18.707 19.000 0.232 0.000 0.805 328 A HN 0.574 nan 8.150 nan 0.000 0.449 329 M N -0.268 119.381 119.600 0.081 0.000 2.123 329 M HA -0.031 4.445 4.480 -0.006 0.000 0.263 329 M C 1.843 178.178 176.300 0.058 0.000 1.069 329 M CA 1.710 57.028 55.300 0.031 0.000 1.133 329 M CB -0.563 32.066 32.600 0.049 0.000 1.356 329 M HN 0.087 nan 8.290 nan 0.000 0.415 330 V N 0.244 120.237 119.914 0.132 0.000 2.407 330 V HA -0.282 3.834 4.120 -0.006 0.000 0.248 330 V C 2.375 178.626 176.094 0.261 0.000 1.055 330 V CA 2.123 64.558 62.300 0.226 0.000 1.049 330 V CB -1.085 30.835 31.823 0.162 0.000 0.662 330 V HN 0.637 nan 8.190 nan 0.000 0.455 331 Q N -0.271 119.622 119.800 0.155 0.000 2.364 331 Q HA -0.186 4.151 4.340 -0.006 0.000 0.209 331 Q C 2.092 178.106 176.000 0.023 0.000 0.977 331 Q CA 0.915 56.794 55.803 0.128 0.000 0.885 331 Q CB 0.068 28.866 28.738 0.101 0.000 0.941 331 Q HN 0.477 nan 8.270 nan 0.000 0.464 332 K N -0.526 119.819 120.400 -0.091 0.000 2.211 332 K HA -0.112 4.205 4.320 -0.006 0.000 0.203 332 K C 1.227 177.521 176.600 -0.510 0.000 1.050 332 K CA 1.046 57.132 56.287 -0.335 0.000 0.945 332 K CB 0.013 32.211 32.500 -0.503 0.000 0.732 332 K HN 0.312 nan 8.250 nan 0.000 0.451 333 F N -1.243 118.631 119.950 -0.126 0.000 2.678 333 F HA 0.172 4.697 4.527 -0.003 0.000 0.291 333 F C 0.277 175.722 175.800 -0.591 0.000 1.123 333 F CA -0.197 57.592 58.000 -0.352 0.000 1.395 333 F CB 0.474 39.242 39.000 -0.388 0.000 1.121 333 F HN -0.217 nan 8.300 nan 0.000 0.592 334 F N 0.009 120.016 119.950 0.096 0.000 2.676 334 F HA 0.201 4.723 4.527 -0.008 0.000 0.371 334 F C 1.255 177.065 175.800 0.016 0.000 1.141 334 F CA -1.048 56.983 58.000 0.051 0.000 1.133 334 F CB 0.842 39.873 39.000 0.051 0.000 1.376 334 F HN -0.181 nan 8.300 nan 0.000 0.491 335 S N 0.598 116.362 115.700 0.106 0.000 2.387 335 S HA -0.216 4.250 4.470 -0.006 0.000 0.230 335 S C 0.805 175.455 174.600 0.084 0.000 1.035 335 S CA 1.226 59.462 58.200 0.061 0.000 1.014 335 S CB -0.241 62.968 63.200 0.016 0.000 0.836 335 S HN 0.510 nan 8.310 nan 0.000 0.466 336 N N 0.979 119.746 118.700 0.113 0.000 2.501 336 N HA 0.333 5.070 4.740 -0.006 0.000 0.245 336 N C 0.439 176.010 175.510 0.102 0.000 0.974 336 N CA -0.426 52.675 53.050 0.086 0.000 0.941 336 N CB 0.678 39.207 38.487 0.069 0.000 1.122 336 N HN 0.283 nan 8.380 nan 0.000 0.507 337 L N 1.678 122.940 121.223 0.065 0.000 2.353 337 L HA -0.068 4.269 4.340 -0.006 0.000 0.220 337 L C 1.422 178.265 176.870 -0.045 0.000 1.133 337 L CA 0.761 55.611 54.840 0.017 0.000 0.798 337 L CB -0.010 42.057 42.059 0.013 0.000 0.922 337 L HN 0.475 nan 8.230 nan 0.000 0.445 338 E N -0.160 120.029 120.200 -0.018 0.000 2.418 338 E HA -0.141 4.205 4.350 -0.006 0.000 0.197 338 E C 1.109 177.678 176.600 -0.051 0.000 1.026 338 E CA 0.661 57.040 56.400 -0.035 0.000 0.862 338 E CB -0.078 29.615 29.700 -0.012 0.000 0.799 338 E HN 0.500 nan 8.360 nan 0.000 0.518 339 D N 0.181 120.562 120.400 -0.031 0.000 2.349 339 D HA -0.004 4.633 4.640 -0.006 0.000 0.215 339 D C 0.284 176.438 176.300 -0.244 0.000 1.016 339 D CA 0.101 54.095 54.000 -0.010 0.000 0.870 339 D CB 0.564 41.474 40.800 0.182 0.000 0.917 339 D HN -0.059 nan 8.370 nan 0.000 0.524 340 V N 2.993 122.603 119.914 -0.507 0.000 2.521 340 V HA 0.076 4.192 4.120 -0.006 0.000 0.286 340 V C -2.015 173.812 176.094 -0.446 0.000 1.034 340 V CA -1.202 60.557 62.300 -0.901 0.000 1.045 340 V CB 0.612 32.005 31.823 -0.716 0.000 0.974 340 V HN -0.092 nan 8.190 nan 0.000 0.480 341 P HA 0.194 nan 4.420 nan 0.000 0.262 341 P C -0.402 176.797 177.300 -0.169 0.000 1.199 341 P CA 0.465 63.459 63.100 -0.178 0.000 0.763 341 P CB 0.257 31.894 31.700 -0.106 0.000 0.790 342 M N 2.644 122.171 119.600 -0.123 0.000 2.531 342 M HA 0.294 4.770 4.480 -0.006 0.000 0.286 342 M C -0.738 175.518 176.300 -0.074 0.000 1.232 342 M CA -1.101 54.131 55.300 -0.113 0.000 0.877 342 M CB 1.907 34.437 32.600 -0.118 0.000 1.726 342 M HN 0.101 nan 8.290 nan 0.000 0.463 343 L N 4.123 125.300 121.223 -0.077 0.000 2.367 343 L HA 0.444 4.780 4.340 -0.006 0.000 0.275 343 L C -2.180 174.651 176.870 -0.066 0.000 1.129 343 L CA -0.669 54.127 54.840 -0.073 0.000 0.839 343 L CB 0.299 42.310 42.059 -0.081 0.000 1.133 343 L HN 0.397 nan 8.230 nan 0.000 0.453 344 P HA 0.143 nan 4.420 nan 0.000 0.269 344 P C -0.084 177.192 177.300 -0.040 0.000 1.209 344 P CA 0.067 63.145 63.100 -0.037 0.000 0.776 344 P CB 0.810 32.499 31.700 -0.018 0.000 0.876 345 A N 2.683 125.484 122.820 -0.031 0.000 1.972 345 A HA -0.188 4.128 4.320 -0.006 0.000 0.219 345 A C 1.603 179.175 177.584 -0.019 0.000 1.169 345 A CA 1.931 53.952 52.037 -0.027 0.000 0.635 345 A CB -1.116 17.871 19.000 -0.022 0.000 0.810 345 A HN 0.675 nan 8.150 nan 0.000 0.446 346 D N -0.606 119.786 120.400 -0.013 0.000 2.363 346 D HA 0.031 4.667 4.640 -0.006 0.000 0.220 346 D C 0.182 176.482 176.300 -0.001 0.000 0.994 346 D CA 0.306 54.303 54.000 -0.005 0.000 0.890 346 D CB -0.531 40.269 40.800 -0.000 0.000 0.906 346 D HN 0.142 nan 8.370 nan 0.000 0.530 347 V N 1.450 121.357 119.914 -0.013 0.000 2.364 347 V HA 0.148 4.264 4.120 -0.006 0.000 0.272 347 V C 0.450 176.544 176.094 0.000 0.000 1.036 347 V CA -0.747 61.546 62.300 -0.012 0.000 0.880 347 V CB 0.899 32.675 31.823 -0.079 0.000 0.991 347 V HN 0.039 nan 8.190 nan 0.000 0.460 348 E N 4.377 124.595 120.200 0.031 0.000 2.366 348 E HA 0.364 4.710 4.350 -0.006 0.000 0.266 348 E C -0.621 176.007 176.600 0.046 0.000 1.051 348 E CA -0.272 56.144 56.400 0.028 0.000 0.884 348 E CB 1.389 31.107 29.700 0.030 0.000 1.006 348 E HN 0.540 nan 8.360 nan 0.000 0.417 349 I N 4.346 124.902 120.570 -0.024 0.000 2.297 349 I HA 0.192 4.359 4.170 -0.006 0.000 0.291 349 I C -2.011 174.034 176.117 -0.121 0.000 1.033 349 I CA -2.140 59.080 61.300 -0.133 0.000 1.253 349 I CB 0.721 38.620 38.000 -0.169 0.000 1.396 349 I HN 0.232 nan 8.210 nan 0.000 0.476 350 P HA -0.022 nan 4.420 nan 0.000 0.266 350 P C 0.691 177.942 177.300 -0.082 0.000 1.193 350 P CA 0.102 63.162 63.100 -0.067 0.000 0.770 350 P CB 0.429 32.105 31.700 -0.039 0.000 0.836 351 T N -1.394 113.136 114.554 -0.040 0.000 3.163 351 T HA 0.212 4.558 4.350 -0.006 0.000 0.252 351 T C 0.275 174.960 174.700 -0.024 0.000 1.056 351 T CA -0.258 61.823 62.100 -0.032 0.000 0.947 351 T CB -0.514 68.344 68.868 -0.016 0.000 1.016 351 T HN 0.556 nan 8.240 nan 0.000 0.554 352 K N -1.320 119.065 120.400 -0.025 0.000 2.555 352 K HA 0.602 4.919 4.320 -0.006 0.000 0.279 352 K C 0.413 177.007 176.600 -0.010 0.000 0.986 352 K CA -0.845 55.435 56.287 -0.011 0.000 0.880 352 K CB 0.894 33.395 32.500 0.002 0.000 1.474 352 K HN 0.129 nan 8.250 nan 0.000 0.433 353 G N 0.671 109.472 108.800 0.001 0.000 2.160 353 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.251 353 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.251 353 G C -0.093 174.812 174.900 0.008 0.000 1.008 353 G CA 0.567 45.676 45.100 0.015 0.000 0.724 353 G HN 0.429 nan 8.290 nan 0.000 0.514 354 L N -0.162 121.051 121.223 -0.017 0.000 3.025 354 L HA 0.320 4.656 4.340 -0.006 0.000 0.307 354 L C 0.451 177.315 176.870 -0.009 0.000 1.303 354 L CA -0.476 54.348 54.840 -0.027 0.000 0.817 354 L CB 0.527 42.523 42.059 -0.106 0.000 1.227 354 L HN 0.023 nan 8.230 nan 0.000 0.571 355 D N -0.419 119.984 120.400 0.005 0.000 2.338 355 D HA 0.029 4.665 4.640 -0.006 0.000 0.208 355 D C 1.155 177.464 176.300 0.015 0.000 0.997 355 D CA 0.713 54.718 54.000 0.008 0.000 0.880 355 D CB 0.741 41.545 40.800 0.008 0.000 0.980 355 D HN 0.357 nan 8.370 nan 0.000 0.509 356 T N -1.094 113.472 114.554 0.020 0.000 2.943 356 T HA 0.210 4.557 4.350 -0.006 0.000 0.284 356 T C 0.762 175.479 174.700 0.027 0.000 1.015 356 T CA -0.716 61.398 62.100 0.022 0.000 1.042 356 T CB 2.281 71.162 68.868 0.022 0.000 1.055 356 T HN -0.355 nan 8.240 nan 0.000 0.500 357 D N 0.888 121.301 120.400 0.022 0.000 2.149 357 D HA -0.082 4.554 4.640 -0.006 0.000 0.198 357 D C 1.847 178.164 176.300 0.028 0.000 0.990 357 D CA 1.350 55.361 54.000 0.018 0.000 0.839 357 D CB -0.095 40.705 40.800 0.001 0.000 0.948 357 D HN 0.718 nan 8.370 nan 0.000 0.460 358 E N 0.700 120.916 120.200 0.027 0.000 2.051 358 E HA -0.162 4.184 4.350 -0.006 0.000 0.192 358 E C 2.197 178.830 176.600 0.055 0.000 0.991 358 E CA 0.957 57.377 56.400 0.033 0.000 0.799 358 E CB -0.267 29.448 29.700 0.025 0.000 0.748 358 E HN 0.416 nan 8.360 nan 0.000 0.449 359 Q N -0.095 119.740 119.800 0.058 0.000 2.079 359 Q HA -0.075 4.261 4.340 -0.006 0.000 0.200 359 Q C 2.308 178.382 176.000 0.123 0.000 0.974 359 Q CA 1.134 56.986 55.803 0.082 0.000 0.840 359 Q CB -0.162 28.613 28.738 0.062 0.000 0.898 359 Q HN 0.324 nan 8.270 nan 0.000 0.430 360 I N 1.044 121.674 120.570 0.101 0.000 2.179 360 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 360 I C 1.626 177.859 176.117 0.192 0.000 1.088 360 I CA 1.046 62.427 61.300 0.135 0.000 1.357 360 I CB -0.310 37.751 38.000 0.101 0.000 1.051 360 I HN 0.135 nan 8.210 nan 0.000 0.409 361 D N 1.142 121.622 120.400 0.133 0.000 2.123 361 D HA -0.159 4.478 4.640 -0.006 0.000 0.196 361 D C 2.252 178.629 176.300 0.129 0.000 0.992 361 D CA 1.638 55.712 54.000 0.124 0.000 0.833 361 D CB -0.181 40.658 40.800 0.065 0.000 0.954 361 D HN 0.361 nan 8.370 nan 0.000 0.455 362 A N 0.094 122.987 122.820 0.122 0.000 1.898 362 A HA -0.148 4.168 4.320 -0.006 0.000 0.216 362 A C 2.104 179.763 177.584 0.125 0.000 1.181 362 A CA 0.883 52.978 52.037 0.096 0.000 0.620 362 A CB -0.901 18.148 19.000 0.081 0.000 0.819 362 A HN 0.244 nan 8.150 nan 0.000 0.442 363 F N 1.174 121.169 119.950 0.074 0.000 2.113 363 F HA -0.150 4.373 4.527 -0.006 0.000 0.297 363 F C 1.785 177.688 175.800 0.172 0.000 1.103 363 F CA 2.012 60.089 58.000 0.127 0.000 1.248 363 F CB -0.152 38.925 39.000 0.128 0.000 0.999 363 F HN 0.221 nan 8.300 nan 0.000 0.475 364 D N 0.456 121.094 120.400 0.396 0.000 2.117 364 D HA -0.169 4.467 4.640 -0.006 0.000 0.197 364 D C 2.373 178.745 176.300 0.119 0.000 0.987 364 D CA 1.447 55.616 54.000 0.280 0.000 0.829 364 D CB -0.687 40.276 40.800 0.272 0.000 0.961 364 D HN 0.382 nan 8.370 nan 0.000 0.460 365 A N 0.895 123.757 122.820 0.070 0.000 1.877 365 A HA -0.216 4.100 4.320 -0.006 0.000 0.216 365 A C 2.137 179.667 177.584 -0.089 0.000 1.186 365 A CA 1.920 53.958 52.037 0.002 0.000 0.620 365 A CB -0.576 18.425 19.000 0.002 0.000 0.822 365 A HN 0.151 nan 8.150 nan 0.000 0.443 366 E N -0.023 120.064 120.200 -0.188 0.000 2.160 366 E HA -0.205 4.141 4.350 -0.006 0.000 0.195 366 E C 1.356 177.624 176.600 -0.555 0.000 0.991 366 E CA 1.611 57.769 56.400 -0.404 0.000 0.810 366 E CB -0.328 29.020 29.700 -0.587 0.000 0.742 366 E HN 0.747 nan 8.360 nan 0.000 0.466 367 H N -1.569 117.381 119.070 -0.200 0.000 2.520 367 H HA 0.297 4.851 4.556 -0.003 0.000 0.284 367 H C 0.870 176.149 175.328 -0.081 0.000 1.037 367 H CA 0.473 56.428 56.048 -0.155 0.000 1.168 367 H CB 0.557 30.206 29.762 -0.190 0.000 1.497 367 H HN 0.296 nan 8.280 nan 0.000 0.547 368 G N 2.463 111.262 108.800 -0.001 0.000 2.249 368 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.273 368 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.273 368 G C 0.780 175.692 174.900 0.021 0.000 1.036 368 G CA 0.709 45.812 45.100 0.006 0.000 0.824 368 G HN 0.635 nan 8.290 nan 0.000 0.504 369 I N -3.062 117.534 120.570 0.044 0.000 3.707 369 I HA 0.487 4.653 4.170 -0.006 0.000 0.330 369 I C 0.763 176.917 176.117 0.062 0.000 1.572 369 I CA -0.972 60.337 61.300 0.015 0.000 1.104 369 I CB 0.107 38.088 38.000 -0.031 0.000 1.240 369 I HN -0.003 nan 8.210 nan 0.000 0.475 370 R N 0.562 121.130 120.500 0.114 0.000 2.615 370 R HA 0.310 4.647 4.340 -0.006 0.000 0.270 370 R C 1.141 177.547 176.300 0.176 0.000 1.081 370 R CA -0.086 56.127 56.100 0.189 0.000 1.154 370 R CB 0.873 31.248 30.300 0.125 0.000 1.063 370 R HN 0.100 nan 8.270 nan 0.000 0.519 371 T N 1.423 116.119 114.554 0.237 0.000 2.803 371 T HA -0.184 4.163 4.350 -0.006 0.000 0.269 371 T C 1.498 176.251 174.700 0.089 0.000 1.052 371 T CA 1.894 64.099 62.100 0.176 0.000 1.136 371 T CB -0.127 68.837 68.868 0.159 0.000 0.864 371 T HN 0.711 nan 8.240 nan 0.000 0.467 372 E N 1.090 121.331 120.200 0.068 0.000 2.204 372 E HA -0.158 4.188 4.350 -0.006 0.000 0.194 372 E C 1.328 177.950 176.600 0.038 0.000 0.989 372 E CA 1.221 57.644 56.400 0.038 0.000 0.824 372 E CB -0.150 29.566 29.700 0.025 0.000 0.756 372 E HN 0.372 nan 8.360 nan 0.000 0.477 373 D N 0.628 121.059 120.400 0.051 0.000 2.194 373 D HA -0.100 4.536 4.640 -0.006 0.000 0.204 373 D C 1.888 178.226 176.300 0.063 0.000 0.964 373 D CA 0.994 55.021 54.000 0.046 0.000 0.846 373 D CB -0.134 40.690 40.800 0.040 0.000 0.962 373 D HN 0.242 nan 8.370 nan 0.000 0.490 374 M N 0.725 120.369 119.600 0.074 0.000 2.086 374 M HA -0.080 4.396 4.480 -0.006 0.000 0.261 374 M C 1.895 178.271 176.300 0.126 0.000 1.067 374 M CA 1.283 56.653 55.300 0.117 0.000 1.116 374 M CB -0.332 32.322 32.600 0.090 0.000 1.348 374 M HN -0.104 nan 8.290 nan 0.000 0.407 375 I N -0.413 120.175 120.570 0.030 0.000 2.226 375 I HA -0.310 3.856 4.170 -0.006 0.000 0.245 375 I C 2.450 178.554 176.117 -0.022 0.000 1.100 375 I CA 1.439 62.714 61.300 -0.042 0.000 1.374 375 I CB -0.551 37.421 38.000 -0.046 0.000 1.057 375 I HN 0.374 nan 8.210 nan 0.000 0.413 376 K N 1.216 121.625 120.400 0.015 0.000 2.057 376 K HA -0.164 4.152 4.320 -0.006 0.000 0.206 376 K C 2.201 178.824 176.600 0.039 0.000 1.050 376 K CA 1.421 57.718 56.287 0.015 0.000 0.935 376 K CB -0.095 32.417 32.500 0.020 0.000 0.715 376 K HN 0.283 nan 8.250 nan 0.000 0.439 377 A N 0.854 123.737 122.820 0.106 0.000 1.930 377 A HA -0.059 4.257 4.320 -0.006 0.000 0.217 377 A C 2.236 179.919 177.584 0.166 0.000 1.175 377 A CA 1.743 53.898 52.037 0.198 0.000 0.627 377 A CB -0.621 18.562 19.000 0.306 0.000 0.815 377 A HN 0.464 nan 8.150 nan 0.000 0.443 378 A N -1.535 121.282 122.820 -0.006 0.000 2.067 378 A HA 0.371 4.687 4.320 -0.006 0.000 0.217 378 A C 1.911 179.346 177.584 -0.248 0.000 1.156 378 A CA 1.314 53.060 52.037 -0.485 0.000 0.683 378 A CB -1.052 17.580 19.000 -0.614 0.000 0.808 378 A HN 1.918 nan 8.150 nan 0.000 0.455 379 G N -0.699 108.027 108.800 -0.122 0.000 2.273 379 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.280 379 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.280 379 G C -0.297 174.546 174.900 -0.096 0.000 1.047 379 G CA 0.571 45.619 45.100 -0.087 0.000 0.869 379 G HN 0.692 nan 8.290 nan 0.000 0.502 380 D N -0.958 119.368 120.400 -0.122 0.000 2.861 380 D HA 0.303 4.939 4.640 -0.006 0.000 0.216 380 D C 0.526 176.720 176.300 -0.177 0.000 1.323 380 D CA -0.621 53.310 54.000 -0.115 0.000 0.917 380 D CB 0.960 41.746 40.800 -0.022 0.000 1.582 380 D HN -0.122 nan 8.370 nan 0.000 0.576 381 D N 1.861 122.177 120.400 -0.141 0.000 2.309 381 D HA -0.075 4.561 4.640 -0.006 0.000 0.212 381 D C 1.543 177.729 176.300 -0.190 0.000 0.968 381 D CA 0.784 54.711 54.000 -0.121 0.000 0.882 381 D CB 0.262 41.032 40.800 -0.049 0.000 0.918 381 D HN 0.400 nan 8.370 nan 0.000 0.503 382 R N 0.237 120.530 120.500 -0.345 0.000 2.299 382 R HA 0.209 4.545 4.340 -0.006 0.000 0.197 382 R C 0.999 177.000 176.300 -0.499 0.000 0.971 382 R CA 0.255 56.100 56.100 -0.425 0.000 1.030 382 R CB 0.286 30.317 30.300 -0.448 0.000 0.932 382 R HN -0.055 nan 8.270 nan 0.000 0.477 383 A N 1.659 123.936 122.820 -0.906 0.000 3.029 383 A HA 0.113 4.429 4.320 -0.006 0.000 0.251 383 A C 0.260 177.599 177.584 -0.409 0.000 1.749 383 A CA -0.062 51.241 52.037 -1.223 0.000 1.386 383 A CB -0.703 17.672 19.000 -1.041 0.000 1.043 383 A HN 0.221 nan 8.150 nan 0.000 0.638 384 L N 1.494 122.625 121.223 -0.153 0.000 2.437 384 L HA 0.241 4.577 4.340 -0.006 0.000 0.243 384 L C -0.355 176.581 176.870 0.110 0.000 1.346 384 L CA 0.211 55.079 54.840 0.047 0.000 1.233 384 L CB -0.735 41.407 42.059 0.138 0.000 1.436 384 L HN 0.480 nan 8.230 nan 0.000 0.416 385 L N 0.209 121.476 121.223 0.072 0.000 2.301 385 L HA 0.553 4.889 4.340 -0.006 0.000 0.264 385 L C -1.046 175.945 176.870 0.202 0.000 1.016 385 L CA -1.072 53.848 54.840 0.133 0.000 0.821 385 L CB 1.945 44.054 42.059 0.084 0.000 1.346 385 L HN 0.028 nan 8.230 nan 0.000 0.429 386 Y N -0.056 120.271 120.300 0.044 0.000 2.354 386 Y HA 0.323 4.868 4.550 -0.008 0.000 0.330 386 Y C 0.197 176.101 175.900 0.006 0.000 1.011 386 Y CA -0.898 57.223 58.100 0.036 0.000 1.099 386 Y CB 1.975 40.474 38.460 0.064 0.000 1.179 386 Y HN 0.532 nan 8.280 nan 0.000 0.442 387 S N 2.235 117.632 115.700 -0.504 0.000 2.730 387 S HA 0.396 4.863 4.470 -0.006 0.000 0.244 387 S C 0.737 174.955 174.600 -0.637 0.000 1.022 387 S CA -0.008 57.918 58.200 -0.457 0.000 1.014 387 S CB -0.064 62.982 63.200 -0.256 0.000 0.963 387 S HN 0.869 nan 8.310 nan 0.000 0.540 388 G N 1.400 109.397 108.800 -1.338 0.000 2.683 388 G HA2 0.346 4.303 3.960 -0.006 0.000 0.260 388 G HA3 0.346 4.303 3.960 -0.006 0.000 0.260 388 G C 1.031 175.691 174.900 -0.400 0.000 1.238 388 G CA -0.032 44.579 45.100 -0.814 0.000 0.934 388 G HN 0.840 nan 8.290 nan 0.000 0.534 389 V N -2.082 117.814 119.914 -0.030 0.000 3.306 389 V HA 0.276 4.392 4.120 -0.006 0.000 0.264 389 V C 1.440 177.578 176.094 0.073 0.000 1.149 389 V CA 0.620 62.907 62.300 -0.022 0.000 1.143 389 V CB -0.962 30.766 31.823 -0.158 0.000 0.767 389 V HN 0.761 nan 8.190 nan 0.000 0.476 390 G N 0.437 109.405 108.800 0.280 0.000 2.346 390 G HA2 0.445 4.401 3.960 -0.006 0.000 0.275 390 G HA3 0.445 4.401 3.960 -0.006 0.000 0.275 390 G C 1.099 176.161 174.900 0.270 0.000 1.190 390 G CA 0.443 45.698 45.100 0.257 0.000 1.015 390 G HN 1.552 nan 8.290 nan 0.000 0.441 391 G N 0.935 109.830 108.800 0.159 0.000 2.176 391 G HA2 0.341 4.298 3.960 -0.006 0.000 0.232 391 G HA3 0.341 4.298 3.960 -0.006 0.000 0.232 391 G C 0.968 175.952 174.900 0.141 0.000 0.986 391 G CA 0.614 45.821 45.100 0.178 0.000 0.643 391 G HN 2.777 nan 8.290 nan 0.000 0.522 392 G N -1.206 107.641 108.800 0.078 0.000 2.497 392 G HA2 0.337 4.294 3.960 -0.006 0.000 0.686 392 G HA3 0.337 4.294 3.960 -0.006 0.000 0.686 392 G C -0.357 174.533 174.900 -0.016 0.000 1.288 392 G CA 0.312 45.428 45.100 0.028 0.000 0.899 392 G HN 1.095 nan 8.290 nan 0.000 0.608 393 R N 0.631 121.108 120.500 -0.039 0.000 2.421 393 R HA 0.313 4.650 4.340 -0.006 0.000 0.305 393 R C 0.444 176.690 176.300 -0.090 0.000 1.039 393 R CA -0.214 55.846 56.100 -0.067 0.000 1.003 393 R CB 0.227 30.493 30.300 -0.056 0.000 0.959 393 R HN 0.458 nan 8.270 nan 0.000 0.427 394 R N 3.575 123.998 120.500 -0.128 0.000 2.573 394 R HA 0.357 4.693 4.340 -0.006 0.000 0.272 394 R C -0.283 175.921 176.300 -0.159 0.000 1.009 394 R CA -0.562 55.433 56.100 -0.175 0.000 1.059 394 R CB 1.128 31.301 30.300 -0.211 0.000 1.112 394 R HN 0.602 nan 8.270 nan 0.000 0.517 395 K N 0.727 121.015 120.400 -0.186 0.000 2.295 395 K HA 0.466 4.782 4.320 -0.006 0.000 0.239 395 K C 1.110 177.628 176.600 -0.137 0.000 0.991 395 K CA -0.695 55.511 56.287 -0.135 0.000 0.845 395 K CB 1.913 34.346 32.500 -0.112 0.000 1.197 395 K HN 0.328 nan 8.250 nan 0.000 0.441 396 I N -0.011 120.511 120.570 -0.080 0.000 2.810 396 I HA -0.028 4.139 4.170 -0.006 0.000 0.262 396 I C 0.535 176.662 176.117 0.018 0.000 1.131 396 I CA 0.526 61.799 61.300 -0.045 0.000 1.453 396 I CB 0.546 38.520 38.000 -0.044 0.000 1.161 396 I HN 0.515 nan 8.210 nan 0.000 0.444 397 Q N 0.271 120.088 119.800 0.028 0.000 2.372 397 Q HA 0.356 4.692 4.340 -0.006 0.000 0.273 397 Q C -0.921 175.142 176.000 0.106 0.000 1.078 397 Q CA -0.339 55.519 55.803 0.092 0.000 0.806 397 Q CB 2.693 31.465 28.738 0.057 0.000 1.332 397 Q HN -0.033 nan 8.270 nan 0.000 0.435 398 T N 0.718 115.412 114.554 0.233 0.000 2.887 398 T HA 0.265 4.612 4.350 -0.006 0.000 0.288 398 T C -0.278 174.662 174.700 0.399 0.000 1.021 398 T CA -0.524 61.725 62.100 0.249 0.000 1.000 398 T CB 0.884 69.880 68.868 0.213 0.000 1.034 398 T HN 0.751 nan 8.240 nan 0.000 0.467 399 D N 2.002 122.576 120.400 0.291 0.000 2.339 399 D HA 0.426 5.063 4.640 -0.006 0.000 0.217 399 D C 0.118 176.728 176.300 0.517 0.000 1.050 399 D CA -0.232 53.960 54.000 0.320 0.000 0.856 399 D CB 0.237 41.120 40.800 0.138 0.000 0.922 399 D HN 0.580 nan 8.370 nan 0.000 0.518 400 A N 0.515 123.590 122.820 0.426 0.000 2.500 400 A HA 0.446 4.763 4.320 -0.006 0.000 0.291 400 A C -0.906 176.676 177.584 -0.003 0.000 1.048 400 A CA -0.778 51.368 52.037 0.183 0.000 0.791 400 A CB 0.541 19.616 19.000 0.127 0.000 1.309 400 A HN 0.169 nan 8.150 nan 0.000 0.397 401 I N 3.354 123.754 120.570 -0.283 0.000 2.372 401 I HA 0.081 4.248 4.170 -0.006 0.000 0.298 401 I C 1.384 177.454 176.117 -0.079 0.000 1.137 401 I CA 0.552 61.712 61.300 -0.233 0.000 1.314 401 I CB 0.533 38.269 38.000 -0.439 0.000 1.444 401 I HN 0.768 nan 8.210 nan 0.000 0.541 402 S N 3.216 118.908 115.700 -0.014 0.000 2.524 402 S HA 0.433 4.899 4.470 -0.006 0.000 0.222 402 S C 0.641 175.279 174.600 0.063 0.000 1.040 402 S CA 0.127 58.359 58.200 0.053 0.000 0.915 402 S CB 0.977 64.220 63.200 0.072 0.000 0.831 402 S HN 0.643 nan 8.310 nan 0.000 0.492 403 G N 0.164 108.910 108.800 -0.091 0.000 2.550 403 G HA2 0.451 4.408 3.960 -0.006 0.000 0.293 403 G HA3 0.451 4.408 3.960 -0.006 0.000 0.293 403 G C -0.374 174.319 174.900 -0.344 0.000 1.402 403 G CA -0.504 44.398 45.100 -0.331 0.000 0.784 403 G HN 0.040 nan 8.290 nan 0.000 0.482 404 F N 0.874 120.499 119.950 -0.542 0.000 2.269 404 F HA -0.027 4.496 4.527 -0.007 0.000 0.301 404 F C 2.733 178.329 175.800 -0.341 0.000 1.082 404 F CA 2.445 60.303 58.000 -0.236 0.000 1.360 404 F CB 0.174 39.167 39.000 -0.013 0.000 1.041 404 F HN 0.429 nan 8.300 nan 0.000 0.512 405 T N -3.693 110.691 114.554 -0.283 0.000 3.169 405 T HA 0.007 4.353 4.350 -0.006 0.000 0.250 405 T C 1.069 175.458 174.700 -0.519 0.000 1.111 405 T CA 0.393 62.268 62.100 -0.375 0.000 1.010 405 T CB -0.481 68.326 68.868 -0.100 0.000 0.984 405 T HN 0.116 nan 8.240 nan 0.000 0.537 406 D N 1.643 121.605 120.400 -0.729 0.000 2.352 406 D HA 0.262 4.898 4.640 -0.006 0.000 0.232 406 D C 0.944 176.788 176.300 -0.760 0.000 1.055 406 D CA 0.324 53.975 54.000 -0.581 0.000 0.891 406 D CB 0.218 40.827 40.800 -0.318 0.000 0.897 406 D HN 0.687 nan 8.370 nan 0.000 0.529 407 G N -0.609 107.480 108.800 -1.186 0.000 2.660 407 G HA2 0.474 4.431 3.960 -0.006 0.000 0.290 407 G HA3 0.474 4.431 3.960 -0.006 0.000 0.290 407 G C -0.950 173.656 174.900 -0.490 0.000 1.432 407 G CA -0.810 43.876 45.100 -0.690 0.000 0.807 407 G HN 0.014 nan 8.290 nan 0.000 0.485 408 L N 0.923 122.044 121.223 -0.170 0.000 2.439 408 L HA 0.324 4.660 4.340 -0.006 0.000 0.269 408 L C 0.774 177.620 176.870 -0.041 0.000 1.179 408 L CA -0.363 54.411 54.840 -0.109 0.000 0.828 408 L CB 1.057 43.099 42.059 -0.027 0.000 1.106 408 L HN 0.403 nan 8.230 nan 0.000 0.467 409 S N 2.455 118.160 115.700 0.008 0.000 2.584 409 S HA 0.463 4.929 4.470 -0.006 0.000 0.273 409 S C -0.083 174.648 174.600 0.219 0.000 1.311 409 S CA -0.476 57.798 58.200 0.123 0.000 1.034 409 S CB 0.986 64.352 63.200 0.277 0.000 0.939 409 S HN 0.314 nan 8.310 nan 0.000 0.513 410 I N 2.672 123.400 120.570 0.263 0.000 2.330 410 I HA 0.202 4.368 4.170 -0.006 0.000 0.289 410 I C 0.440 176.721 176.117 0.273 0.000 1.001 410 I CA -0.455 61.021 61.300 0.295 0.000 1.193 410 I CB 1.296 39.514 38.000 0.362 0.000 1.345 410 I HN 0.493 nan 8.210 nan 0.000 0.461 411 V N 2.558 122.612 119.914 0.232 0.000 3.043 411 V HA 0.205 4.321 4.120 -0.006 0.000 0.357 411 V C 1.476 177.655 176.094 0.143 0.000 1.372 411 V CA -0.286 62.121 62.300 0.179 0.000 1.214 411 V CB -0.109 31.789 31.823 0.124 0.000 1.224 411 V HN 0.833 nan 8.190 nan 0.000 0.507 412 K N 0.748 121.221 120.400 0.121 0.000 2.026 412 K HA -0.083 4.233 4.320 -0.006 0.000 0.208 412 K C 0.250 176.730 176.600 -0.201 0.000 1.048 412 K CA 1.256 57.472 56.287 -0.118 0.000 0.929 412 K CB -0.011 32.237 32.500 -0.419 0.000 0.713 412 K HN 0.615 nan 8.250 nan 0.000 0.439 413 W N 2.081 123.369 121.300 -0.021 0.000 2.322 413 W HA 0.269 4.926 4.660 -0.005 0.000 0.307 413 W C -0.541 176.012 176.519 0.057 0.000 1.220 413 W CA -0.528 56.835 57.345 0.030 0.000 1.210 413 W CB 0.963 30.408 29.460 -0.025 0.000 1.223 413 W HN 0.084 nan 8.180 nan 0.000 0.511 414 Q N 1.620 121.595 119.800 0.292 0.000 2.372 414 Q HA 0.185 4.521 4.340 -0.006 0.000 0.273 414 Q C -0.420 175.679 176.000 0.166 0.000 1.078 414 Q CA -0.893 55.049 55.803 0.232 0.000 0.806 414 Q CB 2.457 31.352 28.738 0.262 0.000 1.332 414 Q HN 0.530 nan 8.270 nan 0.000 0.435 415 N N 1.837 120.560 118.700 0.038 0.000 2.920 415 N HA 0.162 4.899 4.740 -0.006 0.000 0.310 415 N C -1.559 173.758 175.510 -0.321 0.000 1.384 415 N CA 0.103 53.086 53.050 -0.112 0.000 1.083 415 N CB 0.383 38.761 38.487 -0.182 0.000 1.389 415 N HN 0.408 nan 8.380 nan 0.000 0.521 416 Y N -0.234 120.088 120.300 0.037 0.000 2.477 416 Y HA 0.409 4.958 4.550 -0.000 0.000 0.347 416 Y C -0.023 175.890 175.900 0.022 0.000 0.981 416 Y CA -0.903 57.210 58.100 0.023 0.000 1.033 416 Y CB 1.366 39.836 38.460 0.016 0.000 1.245 416 Y HN -0.055 nan 8.280 nan 0.000 0.455 417 R N 0.411 121.009 120.500 0.163 0.000 2.410 417 R HA 0.231 4.567 4.340 -0.006 0.000 0.288 417 R C 1.070 177.419 176.300 0.082 0.000 1.051 417 R CA 0.191 56.345 56.100 0.091 0.000 1.021 417 R CB 1.104 31.437 30.300 0.056 0.000 1.032 417 R HN 0.892 nan 8.270 nan 0.000 0.481 418 S N 0.574 116.301 115.700 0.046 0.000 2.447 418 S HA -0.154 4.312 4.470 -0.006 0.000 0.233 418 S C 1.107 175.717 174.600 0.018 0.000 1.006 418 S CA 1.396 59.611 58.200 0.026 0.000 0.957 418 S CB -0.135 63.067 63.200 0.004 0.000 0.773 418 S HN 0.778 nan 8.310 nan 0.000 0.507 419 D N 0.242 120.652 120.400 0.017 0.000 2.340 419 D HA 0.253 4.889 4.640 -0.006 0.000 0.220 419 D C 1.457 177.769 176.300 0.019 0.000 1.039 419 D CA 0.548 54.554 54.000 0.010 0.000 0.866 419 D CB -0.744 40.057 40.800 0.001 0.000 0.913 419 D HN 0.552 nan 8.370 nan 0.000 0.523 420 G N 0.177 108.999 108.800 0.037 0.000 2.189 420 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.267 420 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.267 420 G C 0.303 175.231 174.900 0.047 0.000 0.975 420 G CA 0.522 45.650 45.100 0.046 0.000 0.644 420 G HN 0.501 nan 8.290 nan 0.000 0.537 421 K N 0.788 121.209 120.400 0.035 0.000 2.138 421 K HA 0.437 4.753 4.320 -0.006 0.000 0.251 421 K C -2.210 174.409 176.600 0.030 0.000 1.015 421 K CA -1.576 54.727 56.287 0.026 0.000 0.917 421 K CB 0.314 32.823 32.500 0.015 0.000 1.021 421 K HN 0.033 nan 8.250 nan 0.000 0.485 422 P HA -0.046 nan 4.420 nan 0.000 0.269 422 P C -0.709 176.592 177.300 0.003 0.000 1.209 422 P CA -0.365 62.740 63.100 0.009 0.000 0.776 422 P CB 0.538 32.239 31.700 0.001 0.000 0.876 423 V N -0.389 119.517 119.914 -0.014 0.000 3.109 423 V HA 0.360 4.476 4.120 -0.006 0.000 0.317 423 V C 1.455 177.550 176.094 0.002 0.000 1.074 423 V CA 0.210 62.503 62.300 -0.012 0.000 1.033 423 V CB 0.985 32.779 31.823 -0.047 0.000 1.111 423 V HN 0.608 nan 8.190 nan 0.000 0.458 424 S N -0.752 114.968 115.700 0.032 0.000 2.453 424 S HA -0.032 4.435 4.470 -0.006 0.000 0.231 424 S C 0.715 175.375 174.600 0.100 0.000 1.005 424 S CA 0.855 59.092 58.200 0.061 0.000 0.949 424 S CB -0.550 62.701 63.200 0.085 0.000 0.774 424 S HN 1.033 nan 8.310 nan 0.000 0.510 425 H N -1.143 117.911 119.070 -0.026 0.000 2.930 425 H HA 0.604 5.156 4.556 -0.006 0.000 0.371 425 H C 0.362 175.619 175.328 -0.117 0.000 1.169 425 H CA 0.088 56.101 56.048 -0.058 0.000 1.157 425 H CB 2.030 31.784 29.762 -0.015 0.000 1.789 425 H HN 0.111 nan 8.280 nan 0.000 0.547 426 A N 2.434 125.066 122.820 -0.314 0.000 2.119 426 A HA 0.002 4.318 4.320 -0.006 0.000 0.216 426 A C 1.261 178.787 177.584 -0.096 0.000 1.152 426 A CA 1.617 53.539 52.037 -0.191 0.000 0.708 426 A CB 0.048 18.905 19.000 -0.239 0.000 0.805 426 A HN 0.677 nan 8.150 nan 0.000 0.460 427 T N -2.127 112.461 114.554 0.056 0.000 3.138 427 T HA 0.217 4.564 4.350 -0.006 0.000 0.245 427 T C 0.073 174.696 174.700 -0.128 0.000 0.982 427 T CA 0.110 62.131 62.100 -0.132 0.000 1.134 427 T CB -0.129 68.508 68.868 -0.385 0.000 1.032 427 T HN 0.381 nan 8.240 nan 0.000 0.442 428 Y N 3.663 123.984 120.300 0.035 0.000 2.316 428 Y HA 0.369 4.915 4.550 -0.006 0.000 0.331 428 Y C -2.286 173.578 175.900 -0.060 0.000 1.083 428 Y CA -2.983 55.046 58.100 -0.118 0.000 1.206 428 Y CB 0.489 38.776 38.460 -0.288 0.000 1.195 428 Y HN 0.067 nan 8.280 nan 0.000 0.497 429 P HA 0.047 nan 4.420 nan 0.000 0.274 429 P C -0.584 176.734 177.300 0.030 0.000 1.231 429 P CA -0.188 62.918 63.100 0.010 0.000 0.790 429 P CB 1.661 33.340 31.700 -0.036 0.000 0.951 430 D N -0.918 119.497 120.400 0.026 0.000 2.366 430 D HA 0.001 4.637 4.640 -0.006 0.000 0.205 430 D C 0.195 176.524 176.300 0.048 0.000 1.022 430 D CA 0.808 54.831 54.000 0.038 0.000 0.868 430 D CB -0.510 40.311 40.800 0.036 0.000 0.953 430 D HN 0.314 nan 8.370 nan 0.000 0.514 431 T N 2.671 117.261 114.554 0.059 0.000 2.800 431 T HA -0.018 4.329 4.350 -0.006 0.000 0.283 431 T C 0.112 174.877 174.700 0.109 0.000 0.999 431 T CA 0.119 62.286 62.100 0.111 0.000 1.176 431 T CB 0.441 69.418 68.868 0.183 0.000 0.973 431 T HN -0.055 nan 8.240 nan 0.000 0.519 432 D N 1.979 122.459 120.400 0.132 0.000 2.358 432 D HA 0.321 4.957 4.640 -0.006 0.000 0.244 432 D C 0.486 176.902 176.300 0.194 0.000 1.163 432 D CA -0.413 53.660 54.000 0.121 0.000 0.945 432 D CB 0.710 41.597 40.800 0.145 0.000 1.152 432 D HN 0.419 nan 8.370 nan 0.000 0.451 433 I N 2.794 123.439 120.570 0.125 0.000 2.312 433 I HA 0.174 4.341 4.170 -0.006 0.000 0.290 433 I C -2.014 174.266 176.117 0.271 0.000 1.008 433 I CA -1.844 59.585 61.300 0.216 0.000 1.226 433 I CB 1.691 39.607 38.000 -0.139 0.000 1.371 433 I HN 0.007 nan 8.210 nan 0.000 0.468 434 P HA 0.048 nan 4.420 nan 0.000 0.238 434 P C 0.740 178.287 177.300 0.411 0.000 1.794 434 P CA -0.272 62.993 63.100 0.275 0.000 1.088 434 P CB 0.792 32.572 31.700 0.133 0.000 1.923 435 L N 2.761 124.228 121.223 0.407 0.000 2.013 435 L HA -0.056 4.281 4.340 -0.006 0.000 0.212 435 L C 0.479 177.781 176.870 0.720 0.000 1.073 435 L CA 2.051 57.228 54.840 0.562 0.000 0.753 435 L CB -0.643 41.705 42.059 0.482 0.000 0.890 435 L HN 0.040 nan 8.230 nan 0.000 0.432 436 F N 0.448 120.542 119.950 0.241 0.000 2.427 436 F HA 0.533 5.056 4.527 -0.007 0.000 0.346 436 F C 0.313 176.208 175.800 0.159 0.000 1.120 436 F CA -0.906 57.205 58.000 0.185 0.000 1.033 436 F CB 0.886 39.952 39.000 0.110 0.000 1.126 436 F HN -0.085 nan 8.300 nan 0.000 0.462 437 R N 2.984 123.702 120.500 0.363 0.000 2.750 437 R HA 0.340 4.676 4.340 -0.006 0.000 0.281 437 R C 0.695 177.137 176.300 0.235 0.000 0.972 437 R CA -1.029 55.238 56.100 0.279 0.000 0.912 437 R CB 2.393 32.896 30.300 0.337 0.000 1.187 437 R HN 0.570 nan 8.270 nan 0.000 0.464 438 L N 2.885 124.207 121.223 0.164 0.000 2.127 438 L HA -0.156 4.180 4.340 -0.006 0.000 0.211 438 L C 1.999 179.056 176.870 0.311 0.000 1.089 438 L CA 2.303 57.255 54.840 0.187 0.000 0.757 438 L CB -0.530 41.666 42.059 0.228 0.000 0.899 438 L HN 0.903 nan 8.230 nan 0.000 0.434 439 A N -0.824 122.209 122.820 0.355 0.000 1.986 439 A HA -0.303 4.014 4.320 -0.006 0.000 0.220 439 A C 2.319 180.204 177.584 0.502 0.000 1.171 439 A CA 1.854 54.134 52.037 0.404 0.000 0.640 439 A CB -0.732 18.392 19.000 0.207 0.000 0.811 439 A HN 0.674 nan 8.150 nan 0.000 0.451 440 E N -0.178 120.366 120.200 0.574 0.000 2.153 440 E HA -0.123 4.223 4.350 -0.006 0.000 0.194 440 E C 2.088 178.810 176.600 0.204 0.000 0.988 440 E CA 0.945 57.554 56.400 0.348 0.000 0.811 440 E CB -0.244 29.517 29.700 0.102 0.000 0.746 440 E HN 0.581 nan 8.360 nan 0.000 0.466 441 A N 0.068 122.979 122.820 0.152 0.000 1.902 441 A HA -0.170 4.147 4.320 -0.006 0.000 0.217 441 A C 1.822 179.404 177.584 -0.003 0.000 1.181 441 A CA 1.256 53.321 52.037 0.046 0.000 0.623 441 A CB -0.804 18.172 19.000 -0.039 0.000 0.818 441 A HN 0.390 nan 8.150 nan 0.000 0.443 442 Y N -0.388 119.958 120.300 0.077 0.000 2.181 442 Y HA -0.094 4.453 4.550 -0.005 0.000 0.288 442 Y C 2.219 178.096 175.900 -0.039 0.000 1.146 442 Y CA 1.547 59.664 58.100 0.029 0.000 1.164 442 Y CB -0.377 38.096 38.460 0.022 0.000 0.982 442 Y HN 0.196 nan 8.280 nan 0.000 0.515 443 L N -1.153 120.082 121.223 0.019 0.000 2.156 443 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 443 L C 2.234 179.033 176.870 -0.118 0.000 1.095 443 L CA 1.433 56.073 54.840 -0.332 0.000 0.770 443 L CB -0.488 40.929 42.059 -1.069 0.000 0.914 443 L HN 0.220 nan 8.230 nan 0.000 0.439 444 T N -1.153 113.473 114.554 0.121 0.000 2.777 444 T HA -0.218 4.128 4.350 -0.006 0.000 0.266 444 T C 1.979 176.808 174.700 0.216 0.000 1.040 444 T CA 1.215 63.507 62.100 0.321 0.000 1.141 444 T CB -0.120 68.925 68.868 0.296 0.000 0.868 444 T HN 0.249 nan 8.240 nan 0.000 0.444 445 R N 0.734 121.312 120.500 0.130 0.000 2.092 445 R HA 0.048 4.384 4.340 -0.006 0.000 0.231 445 R C 2.583 178.946 176.300 0.106 0.000 1.119 445 R CA 1.184 57.345 56.100 0.101 0.000 0.970 445 R CB -0.382 29.941 30.300 0.040 0.000 0.864 445 R HN 0.347 nan 8.270 nan 0.000 0.440 446 A N 0.953 123.830 122.820 0.095 0.000 1.883 446 A HA -0.245 4.072 4.320 -0.006 0.000 0.217 446 A C 2.033 179.691 177.584 0.124 0.000 1.186 446 A CA 1.779 53.867 52.037 0.084 0.000 0.624 446 A CB -0.658 18.355 19.000 0.022 0.000 0.822 446 A HN 0.590 nan 8.150 nan 0.000 0.444 447 E N -0.253 120.040 120.200 0.156 0.000 2.077 447 E HA -0.111 4.236 4.350 -0.006 0.000 0.193 447 E C 2.126 178.788 176.600 0.103 0.000 0.989 447 E CA 1.042 57.568 56.400 0.209 0.000 0.800 447 E CB -0.271 29.655 29.700 0.376 0.000 0.746 447 E HN 0.527 nan 8.360 nan 0.000 0.452 448 A N 1.028 123.914 122.820 0.109 0.000 1.902 448 A HA -0.161 4.156 4.320 -0.006 0.000 0.217 448 A C 2.165 179.762 177.584 0.022 0.000 1.181 448 A CA 1.312 53.385 52.037 0.060 0.000 0.623 448 A CB -0.587 18.533 19.000 0.200 0.000 0.818 448 A HN 0.344 nan 8.150 nan 0.000 0.443 449 I N -1.911 118.702 120.570 0.071 0.000 2.252 449 I HA -0.214 3.953 4.170 -0.006 0.000 0.245 449 I C 2.350 178.493 176.117 0.043 0.000 1.102 449 I CA 1.526 62.859 61.300 0.056 0.000 1.385 449 I CB -0.343 37.700 38.000 0.073 0.000 1.064 449 I HN 0.462 nan 8.210 nan 0.000 0.414 450 F N 2.213 122.131 119.950 -0.053 0.000 2.095 450 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 450 F C 2.645 178.375 175.800 -0.116 0.000 1.104 450 F CA 1.630 59.592 58.000 -0.063 0.000 1.232 450 F CB -0.280 38.696 39.000 -0.041 0.000 0.987 450 F HN -0.105 nan 8.300 nan 0.000 0.475 451 R N 0.349 120.701 120.500 -0.246 0.000 2.152 451 R HA -0.135 4.202 4.340 -0.006 0.000 0.232 451 R C 1.767 177.884 176.300 -0.306 0.000 1.117 451 R CA 1.286 57.122 56.100 -0.441 0.000 0.981 451 R CB -0.889 28.882 30.300 -0.883 0.000 0.870 451 R HN 0.535 nan 8.270 nan 0.000 0.451 452 Q N -0.615 119.070 119.800 -0.193 0.000 2.320 452 Q HA 0.144 4.480 4.340 -0.006 0.000 0.201 452 Q C 0.511 176.438 176.000 -0.122 0.000 0.910 452 Q CA 0.370 56.117 55.803 -0.094 0.000 0.946 452 Q CB 0.787 29.514 28.738 -0.019 0.000 1.062 452 Q HN 0.509 nan 8.270 nan 0.000 0.503 453 G N 0.191 108.861 108.800 -0.216 0.000 2.136 453 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.242 453 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.242 453 G C 0.306 175.137 174.900 -0.114 0.000 0.989 453 G CA -0.183 44.801 45.100 -0.194 0.000 0.682 453 G HN 0.517 nan 8.290 nan 0.000 0.522 454 G N -1.006 107.746 108.800 -0.079 0.000 2.557 454 G HA2 0.507 4.464 3.960 -0.006 0.000 0.302 454 G HA3 0.507 4.464 3.960 -0.006 0.000 0.302 454 G C -0.803 174.113 174.900 0.027 0.000 1.311 454 G CA 0.179 45.269 45.100 -0.017 0.000 1.030 454 G HN 0.217 nan 8.290 nan 0.000 0.509 455 D N -0.011 120.413 120.400 0.041 0.000 2.380 455 D HA 0.429 5.065 4.640 -0.006 0.000 0.230 455 D C 0.720 177.065 176.300 0.075 0.000 1.154 455 D CA -0.360 53.678 54.000 0.062 0.000 0.859 455 D CB 1.161 41.985 40.800 0.040 0.000 1.045 455 D HN 0.298 nan 8.370 nan 0.000 0.495 456 A N 2.964 125.849 122.820 0.109 0.000 2.423 456 A HA 0.059 4.375 4.320 -0.006 0.000 0.246 456 A C 1.789 179.406 177.584 0.055 0.000 1.278 456 A CA 0.330 52.423 52.037 0.094 0.000 0.903 456 A CB -0.352 18.728 19.000 0.133 0.000 0.997 456 A HN 0.593 nan 8.150 nan 0.000 0.510 457 T N -3.003 111.577 114.554 0.044 0.000 2.788 457 T HA -0.081 4.265 4.350 -0.006 0.000 0.268 457 T C 1.906 176.613 174.700 0.011 0.000 1.044 457 T CA 1.683 63.793 62.100 0.017 0.000 1.139 457 T CB -0.657 68.220 68.868 0.015 0.000 0.867 457 T HN 0.355 nan 8.240 nan 0.000 0.454 458 G N 1.577 110.394 108.800 0.028 0.000 2.421 458 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.216 458 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.216 458 G C 1.418 176.342 174.900 0.040 0.000 1.171 458 G CA 0.964 46.083 45.100 0.031 0.000 0.775 458 G HN 0.462 nan 8.290 nan 0.000 0.543 459 D N 0.433 120.880 120.400 0.079 0.000 2.178 459 D HA -0.054 4.583 4.640 -0.006 0.000 0.202 459 D C 2.541 178.860 176.300 0.033 0.000 0.974 459 D CA 0.279 54.364 54.000 0.141 0.000 0.841 459 D CB 0.019 40.940 40.800 0.202 0.000 0.953 459 D HN 0.174 nan 8.370 nan 0.000 0.478 460 I N 1.506 122.070 120.570 -0.009 0.000 2.252 460 I HA -0.172 3.994 4.170 -0.006 0.000 0.245 460 I C 1.741 177.809 176.117 -0.083 0.000 1.102 460 I CA 0.923 62.184 61.300 -0.064 0.000 1.385 460 I CB -0.848 37.108 38.000 -0.072 0.000 1.064 460 I HN -0.019 nan 8.210 nan 0.000 0.414 461 N N 0.680 119.341 118.700 -0.065 0.000 2.512 461 N HA -0.169 4.568 4.740 -0.006 0.000 0.183 461 N C 1.720 177.168 175.510 -0.103 0.000 1.073 461 N CA 0.525 53.531 53.050 -0.074 0.000 0.911 461 N CB -0.024 38.433 38.487 -0.049 0.000 0.964 461 N HN 0.353 nan 8.380 nan 0.000 0.447 462 E N 1.084 121.198 120.200 -0.144 0.000 2.072 462 E HA 0.002 4.349 4.350 -0.006 0.000 0.191 462 E C 1.917 178.357 176.600 -0.267 0.000 0.985 462 E CA 0.800 57.050 56.400 -0.249 0.000 0.801 462 E CB -0.153 29.264 29.700 -0.472 0.000 0.750 462 E HN 0.288 nan 8.360 nan 0.000 0.452 463 L N -0.256 120.823 121.223 -0.240 0.000 2.109 463 L HA -0.015 4.321 4.340 -0.006 0.000 0.207 463 L C 2.581 179.378 176.870 -0.123 0.000 1.086 463 L CA 0.961 55.698 54.840 -0.173 0.000 0.760 463 L CB -0.310 41.668 42.059 -0.134 0.000 0.910 463 L HN 0.060 nan 8.230 nan 0.000 0.437 464 R N 0.265 120.697 120.500 -0.114 0.000 2.115 464 R HA -0.115 4.222 4.340 -0.006 0.000 0.230 464 R C 2.246 178.497 176.300 -0.082 0.000 1.111 464 R CA 0.970 57.013 56.100 -0.095 0.000 0.976 464 R CB -0.122 30.125 30.300 -0.087 0.000 0.870 464 R HN 0.342 nan 8.270 nan 0.000 0.445 465 K N 0.233 120.583 120.400 -0.083 0.000 2.097 465 K HA -0.084 4.233 4.320 -0.006 0.000 0.205 465 K C 2.194 178.759 176.600 -0.060 0.000 1.050 465 K CA 0.607 56.854 56.287 -0.067 0.000 0.938 465 K CB -0.082 32.378 32.500 -0.066 0.000 0.718 465 K HN 0.011 nan 8.250 nan 0.000 0.442 466 R N 1.324 121.782 120.500 -0.070 0.000 2.096 466 R HA -0.073 4.263 4.340 -0.006 0.000 0.235 466 R C 1.564 177.852 176.300 -0.021 0.000 1.127 466 R CA 1.636 57.712 56.100 -0.042 0.000 0.968 466 R CB -0.235 30.040 30.300 -0.042 0.000 0.861 466 R HN 0.149 nan 8.270 nan 0.000 0.440 467 A N 0.959 123.749 122.820 -0.049 0.000 2.259 467 A HA 0.062 4.378 4.320 -0.006 0.000 0.208 467 A C 0.076 177.623 177.584 -0.061 0.000 1.201 467 A CA 0.072 52.066 52.037 -0.072 0.000 0.824 467 A CB -0.236 18.676 19.000 -0.147 0.000 0.838 467 A HN 0.542 nan 8.150 nan 0.000 0.485 468 N N -0.906 117.766 118.700 -0.047 0.000 2.727 468 N HA -0.159 4.578 4.740 -0.006 0.000 0.249 468 N C -0.358 175.122 175.510 -0.049 0.000 1.048 468 N CA 0.942 53.968 53.050 -0.041 0.000 0.714 468 N CB -2.211 36.258 38.487 -0.031 0.000 0.959 468 N HN 0.526 nan 8.380 nan 0.000 0.544 469 C N 0.331 119.597 119.300 -0.057 0.000 2.644 469 C HA 0.153 4.609 4.460 -0.006 0.000 0.417 469 C C 2.471 177.431 174.990 -0.050 0.000 1.304 469 C CA 0.160 59.143 59.018 -0.058 0.000 2.035 469 C CB 0.585 28.286 27.740 -0.064 0.000 2.673 469 C HN 0.594 nan 8.230 nan 0.000 0.602 470 T N 0.145 114.669 114.554 -0.050 0.000 2.978 470 T HA -0.053 4.293 4.350 -0.006 0.000 0.262 470 T C 0.802 175.477 174.700 -0.041 0.000 1.063 470 T CA 0.537 62.613 62.100 -0.041 0.000 1.140 470 T CB 0.119 68.964 68.868 -0.037 0.000 0.886 470 T HN 0.723 nan 8.240 nan 0.000 0.470 471 R N 1.417 121.887 120.500 -0.050 0.000 2.265 471 R HA 0.375 4.711 4.340 -0.006 0.000 0.319 471 R C -0.848 175.420 176.300 -0.052 0.000 1.006 471 R CA -0.649 55.422 56.100 -0.049 0.000 0.880 471 R CB 0.466 30.732 30.300 -0.057 0.000 1.077 471 R HN -0.005 nan 8.270 nan 0.000 0.454 472 K N 3.036 123.409 120.400 -0.044 0.000 2.156 472 K HA 0.294 4.610 4.320 -0.006 0.000 0.254 472 K C -0.689 175.885 176.600 -0.044 0.000 0.950 472 K CA -0.851 55.409 56.287 -0.045 0.000 0.849 472 K CB 2.223 34.701 32.500 -0.036 0.000 1.100 472 K HN 0.340 nan 8.250 nan 0.000 0.434 473 V N 3.777 123.663 119.914 -0.048 0.000 2.530 473 V HA 0.026 4.143 4.120 -0.006 0.000 0.282 473 V C 1.242 177.319 176.094 -0.028 0.000 1.048 473 V CA -0.063 62.210 62.300 -0.044 0.000 0.997 473 V CB 1.179 32.968 31.823 -0.057 0.000 0.987 473 V HN 0.596 nan 8.190 nan 0.000 0.477 474 Q N 2.149 121.936 119.800 -0.021 0.000 2.349 474 Q HA 0.118 4.454 4.340 -0.006 0.000 0.209 474 Q C 0.839 176.840 176.000 0.002 0.000 0.920 474 Q CA 0.746 56.544 55.803 -0.009 0.000 0.901 474 Q CB 0.724 29.457 28.738 -0.008 0.000 1.021 474 Q HN 0.933 nan 8.270 nan 0.000 0.519 475 T N -2.257 112.298 114.554 0.001 0.000 2.971 475 T HA 0.571 4.917 4.350 -0.006 0.000 0.304 475 T C -0.405 174.300 174.700 0.009 0.000 1.038 475 T CA -0.735 61.378 62.100 0.021 0.000 1.007 475 T CB 1.917 70.803 68.868 0.030 0.000 1.055 475 T HN -0.196 nan 8.240 nan 0.000 0.451 476 V N 4.185 124.118 119.914 0.031 0.000 2.498 476 V HA 0.680 4.797 4.120 -0.006 0.000 0.279 476 V C 1.001 177.048 176.094 -0.078 0.000 1.048 476 V CA -0.155 62.114 62.300 -0.051 0.000 0.967 476 V CB 1.066 32.865 31.823 -0.039 0.000 0.988 476 V HN 1.251 nan 8.190 nan 0.000 0.473 477 T N -0.012 114.394 114.554 -0.248 0.000 2.887 477 T HA 0.401 4.747 4.350 -0.006 0.000 0.292 477 T C 0.771 175.206 174.700 -0.442 0.000 1.087 477 T CA -0.426 61.545 62.100 -0.216 0.000 1.009 477 T CB 1.944 70.787 68.868 -0.041 0.000 1.203 477 T HN 0.629 nan 8.240 nan 0.000 0.518 478 E N -0.067 120.018 120.200 -0.191 0.000 2.085 478 E HA -0.269 4.078 4.350 -0.006 0.000 0.194 478 E C 1.900 178.529 176.600 0.049 0.000 0.994 478 E CA 1.488 57.889 56.400 0.002 0.000 0.801 478 E CB -0.054 29.774 29.700 0.214 0.000 0.743 478 E HN 0.655 nan 8.360 nan 0.000 0.453 479 Q N 0.847 120.632 119.800 -0.025 0.000 2.084 479 Q HA -0.210 4.127 4.340 -0.006 0.000 0.202 479 Q C 1.848 177.762 176.000 -0.143 0.000 0.978 479 Q CA 2.014 57.761 55.803 -0.094 0.000 0.844 479 Q CB -0.195 28.491 28.738 -0.087 0.000 0.898 479 Q HN 0.187 nan 8.270 nan 0.000 0.426 480 E N -0.312 119.803 120.200 -0.140 0.000 2.085 480 E HA -0.147 4.199 4.350 -0.006 0.000 0.194 480 E C 1.798 178.301 176.600 -0.160 0.000 0.994 480 E CA 1.275 57.583 56.400 -0.153 0.000 0.801 480 E CB -0.349 29.262 29.700 -0.148 0.000 0.743 480 E HN 0.456 nan 8.360 nan 0.000 0.453 481 L N -0.288 120.843 121.223 -0.154 0.000 1.994 481 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 481 L C 2.432 179.275 176.870 -0.044 0.000 1.071 481 L CA 0.957 55.752 54.840 -0.074 0.000 0.745 481 L CB -0.420 41.682 42.059 0.072 0.000 0.892 481 L HN 0.241 nan 8.230 nan 0.000 0.431 482 I N 0.058 120.480 120.570 -0.247 0.000 2.394 482 I HA -0.258 3.909 4.170 -0.006 0.000 0.251 482 I C 1.807 177.810 176.117 -0.189 0.000 1.136 482 I CA 1.539 62.566 61.300 -0.456 0.000 1.425 482 I CB -0.396 37.121 38.000 -0.806 0.000 1.079 482 I HN 0.187 nan 8.210 nan 0.000 0.425 483 D N -0.023 120.260 120.400 -0.195 0.000 2.149 483 D HA -0.173 4.463 4.640 -0.006 0.000 0.201 483 D C 2.086 178.295 176.300 -0.152 0.000 0.972 483 D CA 0.892 54.780 54.000 -0.187 0.000 0.835 483 D CB -0.047 40.624 40.800 -0.214 0.000 0.966 483 D HN 0.328 nan 8.370 nan 0.000 0.476 484 E N -0.498 119.622 120.200 -0.133 0.000 2.150 484 E HA -0.112 4.235 4.350 -0.006 0.000 0.193 484 E C 1.800 178.387 176.600 -0.022 0.000 0.985 484 E CA 0.846 57.165 56.400 -0.135 0.000 0.814 484 E CB -0.311 29.277 29.700 -0.187 0.000 0.752 484 E HN 0.384 nan 8.360 nan 0.000 0.466 485 W N 0.281 121.575 121.300 -0.011 0.000 2.363 485 W HA -0.127 4.530 4.660 -0.006 0.000 0.296 485 W C 2.317 178.927 176.519 0.152 0.000 1.212 485 W CA 1.237 58.649 57.345 0.111 0.000 1.260 485 W CB -0.195 29.263 29.460 -0.003 0.000 1.131 485 W HN 0.169 nan 8.180 nan 0.000 0.530 486 A N 0.325 123.295 122.820 0.250 0.000 1.872 486 A HA -0.145 4.171 4.320 -0.006 0.000 0.214 486 A C 1.925 179.616 177.584 0.179 0.000 1.187 486 A CA 1.405 53.548 52.037 0.176 0.000 0.614 486 A CB -0.726 18.275 19.000 0.001 0.000 0.826 486 A HN 0.234 nan 8.150 nan 0.000 0.442 487 R N -0.781 119.689 120.500 -0.051 0.000 2.105 487 R HA -0.169 4.168 4.340 -0.006 0.000 0.239 487 R C 2.223 178.661 176.300 0.229 0.000 1.135 487 R CA 1.677 57.703 56.100 -0.123 0.000 0.967 487 R CB -0.178 29.890 30.300 -0.387 0.000 0.861 487 R HN 0.627 nan 8.270 nan 0.000 0.442 488 E N -0.165 120.126 120.200 0.153 0.000 2.086 488 E HA -0.060 4.287 4.350 -0.006 0.000 0.190 488 E C 0.654 177.229 176.600 -0.041 0.000 0.975 488 E CA 1.122 57.549 56.400 0.045 0.000 0.813 488 E CB 0.145 29.802 29.700 -0.073 0.000 0.768 488 E HN 0.222 nan 8.360 nan 0.000 0.457 489 F N 0.021 120.184 119.950 0.355 0.000 2.654 489 F HA 0.207 4.731 4.527 -0.004 0.000 0.303 489 F C -0.309 175.637 175.800 0.242 0.000 1.099 489 F CA -0.830 57.356 58.000 0.311 0.000 1.270 489 F CB -0.101 39.132 39.000 0.389 0.000 1.024 489 F HN -0.053 nan 8.300 nan 0.000 0.548 490 Y N -0.442 120.035 120.300 0.295 0.000 2.811 490 Y HA 0.204 4.749 4.550 -0.007 0.000 0.334 490 Y C 0.825 176.899 175.900 0.290 0.000 1.247 490 Y CA -1.355 56.888 58.100 0.239 0.000 1.526 490 Y CB 0.113 38.688 38.460 0.192 0.000 1.284 490 Y HN 0.162 nan 8.280 nan 0.000 0.586 491 L N 2.247 123.672 121.223 0.337 0.000 3.717 491 L HA -0.281 4.056 4.340 -0.006 0.000 0.411 491 L C 0.200 177.520 176.870 0.750 0.000 1.233 491 L CA 1.062 56.204 54.840 0.504 0.000 0.917 491 L CB -1.349 41.063 42.059 0.589 0.000 1.902 491 L HN 0.897 nan 8.230 nan 0.000 0.894 492 E N -0.410 120.124 120.200 0.557 0.000 2.603 492 E HA 0.268 4.614 4.350 -0.006 0.000 0.211 492 E C 1.380 178.312 176.600 0.554 0.000 0.995 492 E CA 0.483 57.321 56.400 0.731 0.000 0.990 492 E CB 0.850 30.986 29.700 0.728 0.000 1.036 492 E HN 0.602 nan 8.360 nan 0.000 0.475 493 G N 2.990 111.910 108.800 0.200 0.000 2.160 493 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.244 493 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.244 493 G C 0.781 175.706 174.900 0.041 0.000 1.022 493 G CA 0.809 45.882 45.100 -0.045 0.000 0.741 493 G HN 0.422 nan 8.290 nan 0.000 0.508 494 R N -1.595 118.936 120.500 0.050 0.000 2.517 494 R HA 0.416 4.752 4.340 -0.006 0.000 0.265 494 R C 1.877 178.147 176.300 -0.049 0.000 0.921 494 R CA 0.441 56.561 56.100 0.033 0.000 1.054 494 R CB -0.094 30.206 30.300 0.001 0.000 1.340 494 R HN 0.102 nan 8.270 nan 0.000 0.551 495 R N 2.630 123.102 120.500 -0.047 0.000 2.133 495 R HA -0.152 4.185 4.340 -0.006 0.000 0.245 495 R C 2.182 178.410 176.300 -0.120 0.000 1.137 495 R CA 2.491 58.548 56.100 -0.070 0.000 0.947 495 R CB -0.637 29.630 30.300 -0.054 0.000 0.865 495 R HN 0.379 nan 8.270 nan 0.000 0.437 496 R N -0.478 119.927 120.500 -0.159 0.000 2.103 496 R HA -0.150 4.186 4.340 -0.006 0.000 0.242 496 R C 2.316 178.442 176.300 -0.290 0.000 1.142 496 R CA 2.076 57.978 56.100 -0.330 0.000 0.960 496 R CB -0.691 29.341 30.300 -0.445 0.000 0.858 496 R HN 0.353 nan 8.270 nan 0.000 0.439 497 S N 0.395 115.997 115.700 -0.163 0.000 2.359 497 S HA -0.166 4.300 4.470 -0.006 0.000 0.224 497 S C 1.364 175.926 174.600 -0.063 0.000 1.035 497 S CA 1.817 59.977 58.200 -0.067 0.000 1.018 497 S CB -0.322 62.914 63.200 0.060 0.000 0.876 497 S HN 0.444 nan 8.310 nan 0.000 0.448 498 D N 1.115 121.425 120.400 -0.150 0.000 2.117 498 D HA -0.045 4.591 4.640 -0.006 0.000 0.197 498 D C 2.039 178.360 176.300 0.036 0.000 0.987 498 D CA 0.944 54.832 54.000 -0.187 0.000 0.829 498 D CB -0.432 40.056 40.800 -0.519 0.000 0.961 498 D HN 0.397 nan 8.370 nan 0.000 0.460 499 L N 0.599 121.835 121.223 0.022 0.000 2.046 499 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 499 L C 2.616 179.664 176.870 0.297 0.000 1.077 499 L CA 0.616 55.574 54.840 0.196 0.000 0.747 499 L CB -0.393 41.835 42.059 0.280 0.000 0.896 499 L HN -0.068 nan 8.230 nan 0.000 0.432 500 V N -0.146 119.877 119.914 0.182 0.000 2.295 500 V HA -0.316 3.800 4.120 -0.006 0.000 0.246 500 V C 2.663 178.869 176.094 0.188 0.000 1.049 500 V CA 1.995 64.414 62.300 0.199 0.000 1.024 500 V CB -0.670 31.205 31.823 0.087 0.000 0.648 500 V HN 0.457 nan 8.190 nan 0.000 0.447 501 R N -0.680 119.917 120.500 0.160 0.000 2.105 501 R HA -0.161 4.176 4.340 -0.006 0.000 0.239 501 R C 1.942 178.321 176.300 0.133 0.000 1.135 501 R CA 1.808 57.977 56.100 0.115 0.000 0.967 501 R CB -0.241 30.114 30.300 0.090 0.000 0.861 501 R HN 0.452 nan 8.270 nan 0.000 0.442 502 F N 0.240 120.242 119.950 0.087 0.000 2.811 502 F HA 0.248 4.771 4.527 -0.006 0.000 0.301 502 F C 1.431 177.313 175.800 0.137 0.000 1.151 502 F CA 0.868 58.937 58.000 0.115 0.000 1.412 502 F CB 0.331 39.400 39.000 0.115 0.000 1.113 502 F HN 0.300 nan 8.300 nan 0.000 0.579 503 G N 0.719 109.687 108.800 0.279 0.000 2.273 503 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.280 503 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.280 503 G C 0.748 175.808 174.900 0.267 0.000 1.047 503 G CA 0.664 45.900 45.100 0.226 0.000 0.869 503 G HN 0.439 nan 8.290 nan 0.000 0.502 504 M N -1.597 118.219 119.600 0.360 0.000 2.300 504 M HA 0.345 4.821 4.480 -0.006 0.000 0.313 504 M C 1.682 178.271 176.300 0.482 0.000 0.988 504 M CA -0.308 55.242 55.300 0.416 0.000 1.012 504 M CB 0.250 33.173 32.600 0.538 0.000 1.586 504 M HN 0.174 nan 8.290 nan 0.000 0.562 505 F N 1.934 122.053 119.950 0.282 0.000 2.128 505 F HA -0.130 4.393 4.527 -0.006 0.000 0.295 505 F C 2.441 178.341 175.800 0.165 0.000 1.100 505 F CA 2.210 60.394 58.000 0.308 0.000 1.260 505 F CB -0.180 38.955 39.000 0.224 0.000 1.009 505 F HN 0.161 nan 8.300 nan 0.000 0.476 506 T N -3.325 111.192 114.554 -0.061 0.000 3.015 506 T HA 0.149 4.495 4.350 -0.006 0.000 0.250 506 T C 1.144 175.715 174.700 -0.216 0.000 1.057 506 T CA 0.419 62.351 62.100 -0.279 0.000 1.066 506 T CB -1.133 67.640 68.868 -0.160 0.000 0.959 506 T HN 0.309 nan 8.240 nan 0.000 0.488 507 T N 1.904 116.409 114.554 -0.083 0.000 2.732 507 T HA 0.201 4.547 4.350 -0.006 0.000 0.287 507 T C 1.076 175.714 174.700 -0.102 0.000 0.993 507 T CA -0.211 61.850 62.100 -0.065 0.000 0.966 507 T CB 0.449 69.331 68.868 0.023 0.000 1.047 507 T HN 0.316 nan 8.240 nan 0.000 0.527 508 N N -0.564 118.094 118.700 -0.070 0.000 2.322 508 N HA -0.020 4.716 4.740 -0.006 0.000 0.194 508 N C 1.207 176.722 175.510 0.008 0.000 1.126 508 N CA -0.047 52.959 53.050 -0.073 0.000 0.845 508 N CB -0.144 38.300 38.487 -0.071 0.000 0.976 508 N HN 0.778 nan 8.380 nan 0.000 0.475 509 K N -0.223 120.215 120.400 0.064 0.000 2.211 509 K HA -0.118 4.199 4.320 -0.006 0.000 0.203 509 K C -0.457 176.280 176.600 0.227 0.000 1.050 509 K CA 0.764 57.130 56.287 0.131 0.000 0.945 509 K CB 0.078 32.673 32.500 0.158 0.000 0.732 509 K HN 0.399 nan 8.250 nan 0.000 0.451 510 Y N 0.294 120.634 120.300 0.066 0.000 2.330 510 Y HA 0.312 4.858 4.550 -0.006 0.000 0.324 510 Y C -1.833 174.089 175.900 0.037 0.000 1.093 510 Y CA -1.346 56.829 58.100 0.125 0.000 1.103 510 Y CB 1.024 39.641 38.460 0.262 0.000 1.183 510 Y HN -0.224 nan 8.280 nan 0.000 0.433 511 L N 6.633 127.887 121.223 0.052 0.000 2.322 511 L HA 0.508 4.844 4.340 -0.006 0.000 0.281 511 L C -1.176 175.569 176.870 -0.210 0.000 1.014 511 L CA -0.734 53.911 54.840 -0.324 0.000 0.815 511 L CB 1.213 43.140 42.059 -0.220 0.000 1.247 511 L HN 0.690 nan 8.230 nan 0.000 0.421 512 W N 1.556 122.643 121.300 -0.356 0.000 2.902 512 W HA 0.492 5.149 4.660 -0.005 0.000 0.346 512 W C -0.582 175.833 176.519 -0.173 0.000 1.139 512 W CA -1.174 56.023 57.345 -0.246 0.000 1.139 512 W CB 0.268 29.527 29.460 -0.334 0.000 1.439 512 W HN 0.482 nan 8.180 nan 0.000 0.558 513 D N 0.308 120.789 120.400 0.136 0.000 2.487 513 D HA -0.143 4.494 4.640 -0.006 0.000 0.243 513 D C -0.073 176.273 176.300 0.077 0.000 1.154 513 D CA 0.264 54.218 54.000 -0.077 0.000 0.876 513 D CB 0.070 40.840 40.800 -0.049 0.000 1.161 513 D HN 0.864 nan 8.370 nan 0.000 0.478 514 W N -0.196 121.107 121.300 0.005 0.000 2.560 514 W HA -0.236 4.420 4.660 -0.007 0.000 0.279 514 W C 0.601 177.056 176.519 -0.106 0.000 1.090 514 W CA 0.499 57.836 57.345 -0.013 0.000 0.535 514 W CB -1.566 27.937 29.460 0.072 0.000 2.121 514 W HN 0.471 nan 8.180 nan 0.000 1.314 515 K N 1.454 121.705 120.400 -0.248 0.000 2.416 515 K HA 0.366 4.682 4.320 -0.006 0.000 0.283 515 K C 1.370 177.722 176.600 -0.413 0.000 1.037 515 K CA 1.113 57.026 56.287 -0.624 0.000 0.995 515 K CB 0.267 31.786 32.500 -1.635 0.000 0.938 515 K HN 0.436 nan 8.250 nan 0.000 0.475 516 G N 2.872 111.467 108.800 -0.343 0.000 2.168 516 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.263 516 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.263 516 G C 0.754 175.554 174.900 -0.168 0.000 0.977 516 G CA 0.390 45.295 45.100 -0.324 0.000 0.659 516 G HN 1.543 nan 8.290 nan 0.000 0.533 517 G N -1.751 107.038 108.800 -0.019 0.000 2.176 517 G HA2 0.212 4.168 3.960 -0.006 0.000 0.253 517 G HA3 0.212 4.168 3.960 -0.006 0.000 0.253 517 G C 0.629 175.672 174.900 0.238 0.000 0.979 517 G CA 1.191 46.376 45.100 0.141 0.000 0.641 517 G HN 2.316 nan 8.290 nan 0.000 0.530 518 A N -0.060 122.781 122.820 0.035 0.000 2.290 518 A HA 0.797 5.113 4.320 -0.006 0.000 0.310 518 A C 1.276 178.614 177.584 -0.410 0.000 1.202 518 A CA 0.674 52.646 52.037 -0.108 0.000 0.837 518 A CB 0.726 19.615 19.000 -0.186 0.000 1.139 518 A HN 0.894 nan 8.150 nan 0.000 0.509 519 M N 2.210 121.402 119.600 -0.679 0.000 2.204 519 M HA -0.241 4.236 4.480 -0.006 0.000 0.255 519 M C 0.619 176.339 176.300 -0.967 0.000 1.073 519 M CA 2.209 56.714 55.300 -1.325 0.000 1.084 519 M CB -0.125 32.072 32.600 -0.673 0.000 1.289 519 M HN 0.796 nan 8.290 nan 0.000 0.419 520 N N 0.394 118.779 118.700 -0.525 0.000 2.251 520 N HA 0.244 4.980 4.740 -0.006 0.000 0.217 520 N C 0.080 175.395 175.510 -0.324 0.000 1.124 520 N CA 0.897 53.729 53.050 -0.364 0.000 0.843 520 N CB 0.764 39.109 38.487 -0.237 0.000 1.024 520 N HN 0.609 nan 8.380 nan 0.000 0.501 521 G N -0.038 108.532 108.800 -0.383 0.000 2.712 521 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.686 521 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.686 521 G C -0.713 173.978 174.900 -0.349 0.000 1.321 521 G CA -0.272 44.579 45.100 -0.414 0.000 0.813 521 G HN 0.243 nan 8.290 nan 0.000 0.599 522 T N -0.725 113.592 114.554 -0.394 0.000 2.749 522 T HA 0.810 5.157 4.350 -0.006 0.000 0.310 522 T C 0.473 174.950 174.700 -0.372 0.000 1.496 522 T CA 0.847 62.760 62.100 -0.313 0.000 1.006 522 T CB 1.107 69.830 68.868 -0.242 0.000 1.457 522 T HN 2.287 nan 8.240 nan 0.000 0.497 523 S N 0.845 116.369 115.700 -0.294 0.000 2.652 523 S HA 0.840 5.306 4.470 -0.006 0.000 0.270 523 S C 0.232 174.649 174.600 -0.305 0.000 1.243 523 S CA -0.099 57.919 58.200 -0.303 0.000 0.999 523 S CB 0.983 64.057 63.200 -0.210 0.000 0.973 523 S HN 1.299 nan 8.310 nan 0.000 0.544 524 V N -2.253 117.460 119.914 -0.335 0.000 3.158 524 V HA 0.947 5.063 4.120 -0.006 0.000 0.311 524 V C 0.215 176.142 176.094 -0.278 0.000 1.181 524 V CA -1.195 60.897 62.300 -0.347 0.000 1.054 524 V CB 0.766 32.271 31.823 -0.530 0.000 1.085 524 V HN 1.381 nan 8.190 nan 0.000 0.446 525 A N 1.079 123.729 122.820 -0.284 0.000 2.540 525 A HA 0.412 4.729 4.320 -0.006 0.000 0.239 525 A C 1.570 178.943 177.584 -0.352 0.000 1.061 525 A CA 0.507 52.333 52.037 -0.353 0.000 0.758 525 A CB 0.089 18.686 19.000 -0.671 0.000 0.991 525 A HN 2.007 nan 8.150 nan 0.000 0.502 526 S N 1.711 117.294 115.700 -0.195 0.000 2.442 526 S HA -0.247 4.219 4.470 -0.006 0.000 0.236 526 S C 1.451 176.028 174.600 -0.038 0.000 1.007 526 S CA 1.674 59.829 58.200 -0.075 0.000 0.965 526 S CB -0.858 62.341 63.200 -0.002 0.000 0.773 526 S HN 1.167 nan 8.310 nan 0.000 0.504 527 Y N -0.553 119.693 120.300 -0.089 0.000 2.574 527 Y HA 0.243 4.789 4.550 -0.006 0.000 0.294 527 Y C 1.472 177.278 175.900 -0.156 0.000 1.142 527 Y CA -0.371 57.632 58.100 -0.161 0.000 1.314 527 Y CB -1.096 37.159 38.460 -0.341 0.000 0.991 527 Y HN 0.189 nan 8.280 nan 0.000 0.555 528 Y N 1.339 121.471 120.300 -0.281 0.000 2.578 528 Y HA 0.006 4.552 4.550 -0.006 0.000 0.297 528 Y C 1.446 177.494 175.900 0.246 0.000 1.176 528 Y CA 0.235 58.286 58.100 -0.081 0.000 1.315 528 Y CB -0.426 37.752 38.460 -0.470 0.000 1.031 528 Y HN 0.316 nan 8.280 nan 0.000 0.524 529 N N 0.415 119.326 118.700 0.352 0.000 2.550 529 N HA -0.054 4.682 4.740 -0.006 0.000 0.186 529 N C -0.098 175.583 175.510 0.286 0.000 1.110 529 N CA 0.846 54.130 53.050 0.389 0.000 0.912 529 N CB 0.168 38.826 38.487 0.285 0.000 0.968 529 N HN 0.323 nan 8.380 nan 0.000 0.448 530 K N -0.174 120.418 120.400 0.319 0.000 2.422 530 K HA 0.282 4.598 4.320 -0.006 0.000 0.251 530 K C -1.084 175.720 176.600 0.341 0.000 0.933 530 K CA -0.633 55.816 56.287 0.271 0.000 0.798 530 K CB 1.757 34.436 32.500 0.297 0.000 1.238 530 K HN -0.146 nan 8.250 nan 0.000 0.428 531 Y N 2.413 122.744 120.300 0.052 0.000 2.314 531 Y HA 0.148 4.694 4.550 -0.006 0.000 0.334 531 Y C -1.753 174.148 175.900 0.001 0.000 1.266 531 Y CA -1.305 56.744 58.100 -0.085 0.000 1.391 531 Y CB 0.484 38.507 38.460 -0.727 0.000 1.306 531 Y HN 0.409 nan 8.280 nan 0.000 0.558 532 P HA 0.132 nan 4.420 nan 0.000 0.279 532 P C -0.794 176.524 177.300 0.030 0.000 1.252 532 P CA -0.248 62.608 63.100 -0.405 0.000 0.811 532 P CB 1.209 32.253 31.700 -1.094 0.000 1.035 533 I N 2.576 123.108 120.570 -0.064 0.000 2.556 533 I HA 0.141 4.308 4.170 -0.006 0.000 0.284 533 I C -1.972 173.946 176.117 -0.331 0.000 1.114 533 I CA -2.442 58.699 61.300 -0.264 0.000 1.418 533 I CB -0.414 37.457 38.000 -0.215 0.000 1.394 533 I HN 0.152 nan 8.210 nan 0.000 0.552 534 P HA -0.052 nan 4.420 nan 0.000 0.264 534 P C 1.147 178.305 177.300 -0.236 0.000 1.183 534 P CA 0.180 63.084 63.100 -0.327 0.000 0.763 534 P CB 0.787 32.257 31.700 -0.383 0.000 0.807 535 V N 3.412 123.243 119.914 -0.138 0.000 2.392 535 V HA -0.274 3.842 4.120 -0.006 0.000 0.249 535 V C 2.008 178.052 176.094 -0.083 0.000 1.059 535 V CA 2.890 65.135 62.300 -0.090 0.000 1.051 535 V CB -1.117 30.676 31.823 -0.050 0.000 0.658 535 V HN 0.737 nan 8.190 nan 0.000 0.455 536 S N -0.718 114.932 115.700 -0.082 0.000 2.368 536 S HA -0.266 4.200 4.470 -0.006 0.000 0.225 536 S C 1.805 176.370 174.600 -0.058 0.000 1.030 536 S CA 1.873 60.042 58.200 -0.053 0.000 0.999 536 S CB -0.740 62.443 63.200 -0.029 0.000 0.844 536 S HN 0.724 nan 8.310 nan 0.000 0.459 537 D N 0.872 121.206 120.400 -0.111 0.000 2.234 537 D HA 0.071 4.707 4.640 -0.006 0.000 0.205 537 D C 1.786 178.042 176.300 -0.074 0.000 0.962 537 D CA 0.529 54.480 54.000 -0.081 0.000 0.855 537 D CB -0.156 40.563 40.800 -0.135 0.000 0.951 537 D HN 0.309 nan 8.370 nan 0.000 0.500 538 I N 0.968 121.478 120.570 -0.100 0.000 2.226 538 I HA -0.202 3.964 4.170 -0.006 0.000 0.245 538 I C 1.698 177.790 176.117 -0.041 0.000 1.100 538 I CA 1.039 62.298 61.300 -0.068 0.000 1.374 538 I CB -1.016 36.943 38.000 -0.068 0.000 1.057 538 I HN 0.112 nan 8.210 nan 0.000 0.413 539 N N 1.109 119.786 118.700 -0.039 0.000 2.270 539 N HA -0.125 4.611 4.740 -0.006 0.000 0.181 539 N C 1.490 176.989 175.510 -0.019 0.000 1.016 539 N CA 1.121 54.156 53.050 -0.025 0.000 0.870 539 N CB -0.504 37.970 38.487 -0.022 0.000 0.979 539 N HN 0.538 nan 8.380 nan 0.000 0.431 540 N N -0.243 118.446 118.700 -0.018 0.000 2.415 540 N HA -0.023 4.714 4.740 -0.006 0.000 0.176 540 N C -0.145 175.360 175.510 -0.008 0.000 1.042 540 N CA 0.181 53.225 53.050 -0.009 0.000 0.902 540 N CB 0.208 38.694 38.487 -0.001 0.000 0.986 540 N HN 0.031 nan 8.380 nan 0.000 0.447 541 N N 1.067 119.761 118.700 -0.010 0.000 2.623 541 N HA 0.094 4.830 4.740 -0.006 0.000 0.256 541 N C 0.406 175.909 175.510 -0.012 0.000 1.045 541 N CA -0.389 52.656 53.050 -0.008 0.000 0.863 541 N CB 0.747 39.236 38.487 0.003 0.000 1.182 541 N HN 0.137 nan 8.380 nan 0.000 0.523 542 R N 2.391 122.884 120.500 -0.012 0.000 2.293 542 R HA -0.018 4.319 4.340 -0.006 0.000 0.219 542 R C 0.171 176.465 176.300 -0.010 0.000 1.091 542 R CA 1.081 57.174 56.100 -0.012 0.000 1.004 542 R CB -0.322 29.972 30.300 -0.011 0.000 0.865 542 R HN 0.451 nan 8.270 nan 0.000 0.469 543 N N -0.172 118.522 118.700 -0.009 0.000 2.409 543 N HA 0.019 4.755 4.740 -0.006 0.000 0.179 543 N C -0.009 175.496 175.510 -0.008 0.000 1.032 543 N CA 0.242 53.288 53.050 -0.008 0.000 0.898 543 N CB 0.099 38.582 38.487 -0.006 0.000 0.971 543 N HN 0.091 nan 8.380 nan 0.000 0.441 544 M N 0.999 120.594 119.600 -0.009 0.000 2.249 544 M HA 0.193 4.669 4.480 -0.006 0.000 0.351 544 M C 0.058 176.352 176.300 -0.011 0.000 1.180 544 M CA -0.336 54.958 55.300 -0.009 0.000 1.127 544 M CB 1.068 33.662 32.600 -0.009 0.000 1.546 544 M HN -0.079 nan 8.290 nan 0.000 0.461 545 S N 1.818 117.516 115.700 -0.003 0.000 2.482 545 S HA 0.565 5.031 4.470 -0.006 0.000 0.303 545 S C -0.540 174.067 174.600 0.011 0.000 1.091 545 S CA -0.923 57.278 58.200 0.002 0.000 1.057 545 S CB 2.167 65.372 63.200 0.009 0.000 1.031 545 S HN 0.577 nan 8.310 nan 0.000 0.485 546 Q N 2.135 121.939 119.800 0.008 0.000 2.432 546 Q HA 0.255 4.592 4.340 -0.006 0.000 0.264 546 Q C -0.240 175.802 176.000 0.071 0.000 1.035 546 Q CA 0.416 56.232 55.803 0.022 0.000 0.908 546 Q CB 0.350 29.097 28.738 0.016 0.000 1.280 546 Q HN 0.741 nan 8.270 nan 0.000 0.455 547 N N 2.002 120.781 118.700 0.131 0.000 2.482 547 N HA -0.005 4.731 4.740 -0.006 0.000 0.260 547 N C -0.663 174.956 175.510 0.181 0.000 1.236 547 N CA -0.101 53.071 53.050 0.203 0.000 0.938 547 N CB 0.501 39.183 38.487 0.324 0.000 1.128 547 N HN 0.658 nan 8.380 nan 0.000 0.448 548 E N -0.035 120.225 120.200 0.099 0.000 2.452 548 E HA 0.108 4.455 4.350 -0.006 0.000 0.261 548 E C 0.870 177.324 176.600 -0.243 0.000 0.987 548 E CA 0.770 57.155 56.400 -0.024 0.000 0.926 548 E CB 0.076 29.782 29.700 0.011 0.000 0.934 548 E HN 0.728 nan 8.360 nan 0.000 0.452 549 G N 2.993 111.515 108.800 -0.464 0.000 2.358 549 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.224 549 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.224 549 G C -0.238 173.862 174.900 -1.333 0.000 1.073 549 G CA 0.259 44.625 45.100 -1.224 0.000 0.635 549 G HN 0.571 nan 8.290 nan 0.000 0.509 550 Y N 1.600 121.500 120.300 -0.667 0.000 2.295 550 Y HA 0.644 5.191 4.550 -0.006 0.000 0.331 550 Y C 1.223 176.993 175.900 -0.217 0.000 1.311 550 Y CA -0.370 57.507 58.100 -0.372 0.000 1.430 550 Y CB 0.582 38.947 38.460 -0.157 0.000 1.339 550 Y HN -0.037 nan 8.280 nan 0.000 0.552 551 K N 0.000 120.435 120.400 0.058 0.000 2.780 551 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 551 K CA 0.000 56.296 56.287 0.015 0.000 0.838 551 K CB 0.000 32.511 32.500 0.018 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543