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_A DATA FIRST_RESID 41 DATA SEQUENCE SFDQQGVFVK GYAMLGVTGX XXXXXXXXXD GQDEGESGFY RTTFNCNELP DATA SEQUENCE TDECLWAWQK NQDIPQLTSI SWSPSSQRTE WVYVRLGYDI TQYNFFLDQT DATA SEQUENCE EGMTDAETLR QRAEIRFLRA LHYWYFLDLF GKAPFKEHFS NDLPVEKKGT DATA SEQUENCE ELYTYIQNEL NEIEADMYEP RQAPFGRADK AANWLLRARL YLNAGVYTGQ DATA SEQUENCE TDYAKAEEYA SKVIGSAYKL CTNYSELFMA DNDENENAMQ EIILPIRQDG DATA SEQUENCE VKTRNYGGST YLVCGTRVAG MPRMGTTNGW SXIFARAAMV QKFFSNLEDV DATA SEQUENCE PMLPADVEIP TKGLDTDEQI DAFDAEHGIR TEDMIKAAGD DRALLYSGVG DATA SEQUENCE GGRRKIQTDA ISGFTDGLSI VKWQNYRSDG KPVSHATYPD TDIPLFRLAE DATA SEQUENCE AYLTRAEAIF RQGGDATGDI NELRKRANCT RKVQTVTEQE LIDEWAREFY DATA SEQUENCE LEGRRRSDLV RFGMFTTNKY LWDWKGGAMN GTSVASYYNK YPIPVSDINN DATA SEQUENCE NRNMSQNEGY K 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.688 174.600 0.147 0.000 1.055 41 S CA 0.000 58.260 58.200 0.100 0.000 1.107 41 S CB 0.000 63.240 63.200 0.067 0.000 0.593 42 F N 2.942 122.909 119.950 0.028 0.000 2.533 42 F HA 0.367 4.924 4.527 0.051 0.000 0.378 42 F C 0.379 176.191 175.800 0.019 0.000 1.070 42 F CA -0.377 57.640 58.000 0.028 0.000 1.172 42 F CB 0.264 39.230 39.000 -0.056 0.000 1.085 42 F HN 0.703 nan 8.300 nan 0.000 0.552 43 D N 6.411 126.513 120.400 -0.497 0.000 2.479 43 D HA 0.036 4.707 4.640 0.051 0.000 0.218 43 D C 1.019 176.842 176.300 -0.795 0.000 1.131 43 D CA 0.062 53.785 54.000 -0.461 0.000 0.916 43 D CB 0.815 41.502 40.800 -0.189 0.000 1.022 43 D HN 0.879 nan 8.370 nan 0.000 0.515 44 Q N 2.299 121.510 119.800 -0.982 0.000 2.077 44 Q HA -0.300 4.071 4.340 0.051 0.000 0.206 44 Q C 1.498 177.475 176.000 -0.040 0.000 0.989 44 Q CA 1.739 57.148 55.803 -0.657 0.000 0.853 44 Q CB 0.258 28.861 28.738 -0.226 0.000 0.907 44 Q HN 0.367 nan 8.270 nan 0.000 0.418 45 Q N -0.382 119.400 119.800 -0.030 0.000 2.084 45 Q HA -0.096 4.274 4.340 0.051 0.000 0.202 45 Q C 1.842 177.917 176.000 0.125 0.000 0.978 45 Q CA 2.109 57.974 55.803 0.103 0.000 0.844 45 Q CB -0.885 27.881 28.738 0.047 0.000 0.898 45 Q HN 0.489 nan 8.270 nan 0.000 0.426 46 G N -0.534 108.277 108.800 0.019 0.000 2.421 46 G HA2 -0.195 3.796 3.960 0.051 0.000 0.216 46 G HA3 -0.195 3.796 3.960 0.051 0.000 0.216 46 G C 1.441 176.382 174.900 0.069 0.000 1.171 46 G CA 1.063 46.178 45.100 0.025 0.000 0.775 46 G HN 0.312 nan 8.290 nan 0.000 0.543 47 V N 0.349 120.321 119.914 0.096 0.000 2.427 47 V HA -0.098 4.052 4.120 0.051 0.000 0.248 47 V C 2.311 178.538 176.094 0.222 0.000 1.051 47 V CA 1.635 64.071 62.300 0.228 0.000 1.048 47 V CB -0.604 31.495 31.823 0.460 0.000 0.666 47 V HN 0.358 nan 8.190 nan 0.000 0.456 48 F N 0.922 120.925 119.950 0.087 0.000 2.102 48 F HA -0.164 4.395 4.527 0.052 0.000 0.298 48 F C 2.253 178.062 175.800 0.016 0.000 1.105 48 F CA 1.722 59.648 58.000 -0.123 0.000 1.239 48 F CB -0.498 38.482 39.000 -0.034 0.000 0.991 48 F HN -0.039 nan 8.300 nan 0.000 0.474 49 V N 0.815 120.733 119.914 0.005 0.000 2.332 49 V HA -0.336 3.814 4.120 0.051 0.000 0.248 49 V C 2.374 178.428 176.094 -0.067 0.000 1.055 49 V CA 2.321 64.581 62.300 -0.066 0.000 1.038 49 V CB -0.726 31.110 31.823 0.021 0.000 0.651 49 V HN 0.304 nan 8.190 nan 0.000 0.450 50 K N 0.109 120.489 120.400 -0.033 0.000 2.148 50 K HA -0.078 4.272 4.320 0.051 0.000 0.204 50 K C 2.278 178.834 176.600 -0.073 0.000 1.050 50 K CA 1.242 57.509 56.287 -0.034 0.000 0.942 50 K CB -0.626 31.869 32.500 -0.008 0.000 0.724 50 K HN 0.560 nan 8.250 nan 0.000 0.446 51 G N 0.546 109.278 108.800 -0.113 0.000 2.476 51 G HA2 -0.269 3.721 3.960 0.051 0.000 0.218 51 G HA3 -0.269 3.721 3.960 0.051 0.000 0.218 51 G C 1.195 176.026 174.900 -0.115 0.000 1.164 51 G CA 0.967 46.013 45.100 -0.091 0.000 0.768 51 G HN 0.243 nan 8.290 nan 0.000 0.560 52 Y N 0.952 121.114 120.300 -0.230 0.000 2.286 52 Y HA 0.216 4.796 4.550 0.051 0.000 0.293 52 Y C 3.095 178.920 175.900 -0.125 0.000 1.124 52 Y CA 0.634 58.613 58.100 -0.203 0.000 1.178 52 Y CB -0.238 38.038 38.460 -0.307 0.000 1.010 52 Y HN 0.257 nan 8.280 nan 0.000 0.536 53 A N -0.035 122.808 122.820 0.039 0.000 1.978 53 A HA -0.237 4.113 4.320 0.051 0.000 0.220 53 A C 2.162 179.756 177.584 0.016 0.000 1.170 53 A CA 1.729 53.775 52.037 0.016 0.000 0.636 53 A CB -0.807 18.188 19.000 -0.008 0.000 0.810 53 A HN 0.470 nan 8.150 nan 0.000 0.448 54 M N -0.545 119.050 119.600 -0.008 0.000 2.446 54 M HA -0.091 4.420 4.480 0.051 0.000 0.263 54 M C 1.664 177.982 176.300 0.030 0.000 1.066 54 M CA 0.982 56.283 55.300 0.003 0.000 1.087 54 M CB -0.450 32.113 32.600 -0.061 0.000 1.406 54 M HN 0.401 nan 8.290 nan 0.000 0.459 55 L N -1.288 119.930 121.223 -0.008 0.000 2.217 55 L HA -0.022 4.349 4.340 0.051 0.000 0.211 55 L C 2.115 179.137 176.870 0.253 0.000 1.107 55 L CA 0.957 55.803 54.840 0.010 0.000 0.783 55 L CB -0.559 41.486 42.059 -0.025 0.000 0.919 55 L HN 0.376 nan 8.230 nan 0.000 0.442 56 G N -1.347 107.538 108.800 0.141 0.000 3.441 56 G HA2 0.367 4.357 3.960 0.051 0.000 0.263 56 G HA3 0.367 4.357 3.960 0.051 0.000 0.263 56 G C -0.323 174.627 174.900 0.082 0.000 1.014 56 G CA 0.108 45.276 45.100 0.113 0.000 0.833 56 G HN 0.029 nan 8.290 nan 0.000 0.514 57 V N 0.389 120.352 119.914 0.082 0.000 3.204 57 V HA 0.714 4.864 4.120 0.051 0.000 0.298 57 V C -0.623 175.495 176.094 0.041 0.000 1.328 57 V CA -0.078 62.257 62.300 0.059 0.000 1.035 57 V CB 2.236 34.070 31.823 0.018 0.000 1.095 57 V HN 0.339 nan 8.190 nan 0.000 0.442 58 T N 1.455 116.029 114.554 0.033 0.000 2.948 58 T HA 0.811 5.191 4.350 0.051 0.000 0.285 58 T C 0.431 175.056 174.700 -0.124 0.000 1.019 58 T CA 0.005 62.090 62.100 -0.025 0.000 1.013 58 T CB 1.512 70.389 68.868 0.015 0.000 1.117 58 T HN 1.346 nan 8.240 nan 0.000 0.533 71 G N 1.008 109.809 108.800 0.002 0.000 2.221 71 G HA2 -0.183 3.808 3.960 0.051 0.000 0.265 71 G HA3 -0.183 3.808 3.960 0.051 0.000 0.265 71 G C -0.115 174.842 174.900 0.096 0.000 1.041 71 G CA 1.031 46.167 45.100 0.060 0.000 0.807 71 G HN 0.490 nan 8.290 nan 0.000 0.502 72 Q N 0.032 119.800 119.800 -0.054 0.000 2.371 72 Q HA 0.253 4.623 4.340 0.051 0.000 0.244 72 Q C -0.740 175.126 176.000 -0.224 0.000 0.882 72 Q CA -0.829 54.824 55.803 -0.249 0.000 0.866 72 Q CB 1.129 29.525 28.738 -0.571 0.000 1.399 72 Q HN 0.300 nan 8.270 nan 0.000 0.432 73 D N 2.074 122.362 120.400 -0.186 0.000 2.352 73 D HA -0.008 4.662 4.640 0.051 0.000 0.238 73 D C -0.296 175.868 176.300 -0.227 0.000 1.286 73 D CA 0.288 54.175 54.000 -0.189 0.000 0.923 73 D CB 0.693 41.376 40.800 -0.195 0.000 1.146 73 D HN 0.507 nan 8.370 nan 0.000 0.471 74 E N -0.277 119.769 120.200 -0.255 0.000 2.493 74 E HA 0.229 4.610 4.350 0.051 0.000 0.255 74 E C 1.003 177.409 176.600 -0.323 0.000 0.999 74 E CA 0.328 56.527 56.400 -0.335 0.000 0.934 74 E CB 0.105 29.390 29.700 -0.692 0.000 0.940 74 E HN 0.694 nan 8.360 nan 0.000 0.473 75 G N 3.376 112.120 108.800 -0.094 0.000 2.189 75 G HA2 -0.352 3.639 3.960 0.051 0.000 0.267 75 G HA3 -0.352 3.639 3.960 0.051 0.000 0.267 75 G C 0.860 175.695 174.900 -0.109 0.000 0.975 75 G CA 0.335 45.421 45.100 -0.022 0.000 0.644 75 G HN 0.610 nan 8.290 nan 0.000 0.537 76 E N 0.568 120.634 120.200 -0.223 0.000 2.204 76 E HA -0.105 4.276 4.350 0.051 0.000 0.195 76 E C 2.635 179.008 176.600 -0.379 0.000 0.990 76 E CA 1.457 57.665 56.400 -0.319 0.000 0.821 76 E CB -0.222 29.168 29.700 -0.517 0.000 0.750 76 E HN 0.852 nan 8.360 nan 0.000 0.477 77 S N 0.093 115.568 115.700 -0.375 0.000 2.603 77 S HA 0.075 4.575 4.470 0.051 0.000 0.220 77 S C 1.204 175.723 174.600 -0.135 0.000 0.967 77 S CA 0.159 58.164 58.200 -0.324 0.000 0.920 77 S CB -0.168 62.830 63.200 -0.337 0.000 0.773 77 S HN 0.129 nan 8.310 nan 0.000 0.529 78 G N 1.116 109.872 108.800 -0.074 0.000 2.391 78 G HA2 0.220 4.211 3.960 0.051 0.000 0.234 78 G HA3 0.220 4.211 3.960 0.051 0.000 0.234 78 G C 0.214 175.150 174.900 0.059 0.000 1.284 78 G CA -0.235 44.884 45.100 0.031 0.000 0.873 78 G HN 0.329 nan 8.290 nan 0.000 0.549 79 F N 2.809 122.754 119.950 -0.008 0.000 2.091 79 F HA -0.216 4.340 4.527 0.048 0.000 0.299 79 F C 2.117 177.881 175.800 -0.059 0.000 1.103 79 F CA 2.063 60.029 58.000 -0.057 0.000 1.228 79 F CB -0.345 38.643 39.000 -0.020 0.000 0.984 79 F HN 0.570 nan 8.300 nan 0.000 0.477 80 Y N 1.099 121.314 120.300 -0.141 0.000 2.163 80 Y HA -0.118 4.465 4.550 0.055 0.000 0.288 80 Y C 2.683 178.524 175.900 -0.099 0.000 1.136 80 Y CA 1.984 59.962 58.100 -0.203 0.000 1.147 80 Y CB -0.428 38.065 38.460 0.054 0.000 0.987 80 Y HN -0.052 nan 8.280 nan 0.000 0.509 81 R N -0.614 119.922 120.500 0.061 0.000 2.073 81 R HA -0.159 4.212 4.340 0.051 0.000 0.234 81 R C 2.341 178.629 176.300 -0.021 0.000 1.134 81 R CA 2.151 58.268 56.100 0.029 0.000 0.952 81 R CB -1.023 29.251 30.300 -0.043 0.000 0.850 81 R HN 0.514 nan 8.270 nan 0.000 0.433 82 T N -1.026 113.477 114.554 -0.085 0.000 2.746 82 T HA -0.161 4.220 4.350 0.051 0.000 0.267 82 T C 2.190 176.771 174.700 -0.198 0.000 1.039 82 T CA 1.845 63.896 62.100 -0.081 0.000 1.142 82 T CB -0.742 68.094 68.868 -0.053 0.000 0.866 82 T HN 0.404 nan 8.240 nan 0.000 0.444 83 T N -0.449 113.872 114.554 -0.388 0.000 2.812 83 T HA -0.008 4.372 4.350 0.051 0.000 0.264 83 T C 1.671 176.224 174.700 -0.245 0.000 1.042 83 T CA 0.891 62.725 62.100 -0.444 0.000 1.140 83 T CB -0.954 67.374 68.868 -0.899 0.000 0.870 83 T HN 0.330 nan 8.240 nan 0.000 0.445 84 F N 3.419 123.111 119.950 -0.430 0.000 2.095 84 F HA -0.077 4.479 4.527 0.048 0.000 0.298 84 F C 2.069 177.840 175.800 -0.049 0.000 1.104 84 F CA 1.514 59.349 58.000 -0.273 0.000 1.232 84 F CB -0.646 38.141 39.000 -0.355 0.000 0.987 84 F HN 0.045 nan 8.300 nan 0.000 0.475 85 N N 0.064 118.960 118.700 0.327 0.000 2.120 85 N HA -0.194 4.576 4.740 0.051 0.000 0.188 85 N C 2.013 177.546 175.510 0.039 0.000 1.024 85 N CA 1.757 54.960 53.050 0.255 0.000 0.852 85 N CB -1.141 37.466 38.487 0.200 0.000 1.003 85 N HN 0.356 nan 8.380 nan 0.000 0.424 86 C N 0.492 119.731 119.300 -0.101 0.000 2.432 86 C HA 0.021 4.512 4.460 0.051 0.000 0.280 86 C C 1.964 176.942 174.990 -0.019 0.000 1.353 86 C CA 0.342 59.251 59.018 -0.181 0.000 1.766 86 C CB -1.324 26.067 27.740 -0.582 0.000 1.924 86 C HN 0.510 nan 8.230 nan 0.000 0.509 87 N N -0.520 118.121 118.700 -0.097 0.000 2.280 87 N HA 0.007 4.777 4.740 0.051 0.000 0.192 87 N C 1.456 176.873 175.510 -0.156 0.000 1.109 87 N CA 0.252 53.232 53.050 -0.117 0.000 0.855 87 N CB 0.265 38.678 38.487 -0.123 0.000 0.974 87 N HN 0.542 nan 8.380 nan 0.000 0.482 88 E N 0.206 120.304 120.200 -0.169 0.000 2.520 88 E HA 0.137 4.517 4.350 0.051 0.000 0.201 88 E C 1.813 178.433 176.600 0.034 0.000 0.894 88 E CA 0.011 56.300 56.400 -0.186 0.000 1.161 88 E CB 0.098 29.440 29.700 -0.596 0.000 1.137 88 E HN 0.163 nan 8.360 nan 0.000 0.510 89 L N 1.529 122.836 121.223 0.139 0.000 2.129 89 L HA -0.132 4.239 4.340 0.051 0.000 0.212 89 L C -0.720 176.300 176.870 0.250 0.000 1.087 89 L CA 1.421 56.395 54.840 0.224 0.000 0.757 89 L CB -1.377 40.830 42.059 0.246 0.000 0.896 89 L HN 0.091 nan 8.230 nan 0.000 0.434 90 P HA 0.015 nan 4.420 nan 0.000 0.255 90 P C 0.650 178.240 177.300 0.484 0.000 1.248 90 P CA 0.437 63.806 63.100 0.449 0.000 0.807 90 P CB 0.081 32.202 31.700 0.701 0.000 1.150 91 T N -2.452 112.254 114.554 0.254 0.000 2.852 91 T HA 0.141 4.522 4.350 0.051 0.000 0.281 91 T C 1.003 175.355 174.700 -0.580 0.000 0.993 91 T CA -0.420 61.609 62.100 -0.117 0.000 0.933 91 T CB 0.343 69.122 68.868 -0.149 0.000 1.187 91 T HN -0.074 nan 8.240 nan 0.000 0.559 92 D N -1.035 118.618 120.400 -1.245 0.000 2.349 92 D HA -0.022 4.648 4.640 0.051 0.000 0.224 92 D C 1.284 177.394 176.300 -0.318 0.000 1.029 92 D CA 0.387 53.742 54.000 -1.074 0.000 0.879 92 D CB -0.193 39.989 40.800 -1.031 0.000 0.906 92 D HN 0.790 nan 8.370 nan 0.000 0.528 93 E N -0.355 119.730 120.200 -0.192 0.000 2.122 93 E HA 0.063 4.444 4.350 0.051 0.000 0.190 93 E C 0.876 177.511 176.600 0.058 0.000 0.977 93 E CA 0.829 57.223 56.400 -0.010 0.000 0.820 93 E CB 0.295 30.030 29.700 0.059 0.000 0.770 93 E HN 0.505 nan 8.360 nan 0.000 0.462 94 C N -1.512 117.810 119.300 0.038 0.000 3.318 94 C HA 0.742 5.233 4.460 0.051 0.000 0.322 94 C C -1.248 173.720 174.990 -0.036 0.000 1.398 94 C CA -1.301 57.734 59.018 0.028 0.000 1.339 94 C CB 0.681 28.484 27.740 0.105 0.000 1.668 94 C HN 0.110 nan 8.230 nan 0.000 0.462 95 L N 1.182 122.236 121.223 -0.281 0.000 2.422 95 L HA 0.527 4.897 4.340 0.051 0.000 0.264 95 L C -0.940 175.689 176.870 -0.403 0.000 0.984 95 L CA -0.366 54.258 54.840 -0.360 0.000 0.819 95 L CB 1.916 43.617 42.059 -0.598 0.000 1.330 95 L HN 0.867 nan 8.230 nan 0.000 0.410 96 W N 2.611 123.765 121.300 -0.244 0.000 2.345 96 W HA 0.298 4.989 4.660 0.053 0.000 0.308 96 W C 0.502 176.891 176.519 -0.218 0.000 1.273 96 W CA -0.272 57.007 57.345 -0.109 0.000 1.243 96 W CB 1.667 31.153 29.460 0.043 0.000 1.260 96 W HN 0.760 nan 8.180 nan 0.000 0.509 97 A N 5.837 128.393 122.820 -0.439 0.000 2.067 97 A HA -0.160 4.191 4.320 0.051 0.000 0.219 97 A C 0.327 177.525 177.584 -0.643 0.000 1.158 97 A CA 0.710 52.443 52.037 -0.506 0.000 0.661 97 A CB -0.478 18.128 19.000 -0.656 0.000 0.801 97 A HN 0.642 nan 8.150 nan 0.000 0.452 98 W N 0.196 121.657 121.300 0.268 0.000 2.243 98 W HA 0.434 5.123 4.660 0.049 0.000 0.331 98 W C 0.546 177.307 176.519 0.404 0.000 0.895 98 W CA -0.841 56.702 57.345 0.329 0.000 1.580 98 W CB 0.717 30.361 29.460 0.308 0.000 1.568 98 W HN 0.140 nan 8.180 nan 0.000 0.372 99 Q N 1.241 121.262 119.800 0.369 0.000 2.508 99 Q HA -0.110 4.260 4.340 0.051 0.000 0.214 99 Q C 1.370 177.478 176.000 0.180 0.000 0.979 99 Q CA 0.997 56.930 55.803 0.217 0.000 0.911 99 Q CB 0.079 28.867 28.738 0.084 0.000 0.969 99 Q HN 0.596 nan 8.270 nan 0.000 0.504 100 K N 0.377 120.918 120.400 0.235 0.000 2.432 100 K HA 0.032 4.382 4.320 0.051 0.000 0.196 100 K C 0.323 177.000 176.600 0.130 0.000 1.038 100 K CA -0.063 56.319 56.287 0.158 0.000 0.986 100 K CB 0.062 32.655 32.500 0.156 0.000 0.782 100 K HN 0.314 nan 8.250 nan 0.000 0.485 101 N N 2.332 121.137 118.700 0.174 0.000 2.492 101 N HA -0.055 4.715 4.740 0.051 0.000 0.260 101 N C -0.263 175.240 175.510 -0.011 0.000 1.215 101 N CA -0.148 52.960 53.050 0.097 0.000 0.923 101 N CB 0.503 39.074 38.487 0.142 0.000 1.092 101 N HN 0.099 nan 8.380 nan 0.000 0.448 102 Q N 1.467 121.246 119.800 -0.034 0.000 2.286 102 Q HA -0.153 4.217 4.340 0.051 0.000 0.290 102 Q C -0.313 175.593 176.000 -0.157 0.000 1.049 102 Q CA 0.506 56.266 55.803 -0.073 0.000 0.923 102 Q CB 0.338 29.039 28.738 -0.062 0.000 1.183 102 Q HN 0.662 nan 8.270 nan 0.000 0.383 103 D N 1.798 122.127 120.400 -0.118 0.000 2.978 103 D HA -0.240 4.430 4.640 0.051 0.000 0.205 103 D C 0.475 176.703 176.300 -0.120 0.000 1.093 103 D CA 1.231 55.157 54.000 -0.123 0.000 1.006 103 D CB -0.562 40.098 40.800 -0.232 0.000 1.116 103 D HN 0.625 nan 8.370 nan 0.000 0.419 104 I N -0.038 120.437 120.570 -0.157 0.000 2.252 104 I HA -0.071 4.130 4.170 0.051 0.000 0.245 104 I C -0.612 175.489 176.117 -0.027 0.000 1.102 104 I CA 1.201 62.398 61.300 -0.172 0.000 1.385 104 I CB -2.055 35.790 38.000 -0.259 0.000 1.064 104 I HN 0.125 nan 8.210 nan 0.000 0.414 105 P HA -0.142 nan 4.420 nan 0.000 0.217 105 P C 1.593 178.919 177.300 0.043 0.000 1.150 105 P CA 1.253 64.366 63.100 0.023 0.000 0.832 105 P CB 0.079 31.791 31.700 0.019 0.000 0.787 106 Q N -0.984 118.857 119.800 0.069 0.000 2.020 106 Q HA -0.099 4.271 4.340 0.051 0.000 0.202 106 Q C 2.095 178.259 176.000 0.272 0.000 0.982 106 Q CA 1.251 57.138 55.803 0.140 0.000 0.838 106 Q CB -1.318 27.547 28.738 0.212 0.000 0.899 106 Q HN 0.153 nan 8.270 nan 0.000 0.423 107 L N 0.108 121.510 121.223 0.298 0.000 2.093 107 L HA -0.124 4.247 4.340 0.051 0.000 0.208 107 L C 1.973 179.038 176.870 0.325 0.000 1.085 107 L CA 1.805 56.901 54.840 0.427 0.000 0.755 107 L CB -1.392 40.785 42.059 0.196 0.000 0.904 107 L HN 0.321 nan 8.230 nan 0.000 0.435 108 T N -0.560 114.104 114.554 0.183 0.000 2.746 108 T HA -0.122 4.258 4.350 0.051 0.000 0.267 108 T C 1.854 176.636 174.700 0.138 0.000 1.039 108 T CA 1.713 63.910 62.100 0.162 0.000 1.142 108 T CB -0.002 68.924 68.868 0.097 0.000 0.866 108 T HN 0.289 nan 8.240 nan 0.000 0.444 109 S N 0.133 115.860 115.700 0.044 0.000 2.535 109 S HA 0.336 4.836 4.470 0.051 0.000 0.214 109 S C 0.742 175.158 174.600 -0.306 0.000 0.980 109 S CA -0.243 57.911 58.200 -0.077 0.000 0.907 109 S CB -0.143 63.009 63.200 -0.080 0.000 0.790 109 S HN 0.543 nan 8.310 nan 0.000 0.510 110 I N 2.032 122.381 120.570 -0.367 0.000 6.431 110 I HA -0.199 4.001 4.170 0.051 0.000 0.126 110 I C 0.197 175.423 176.117 -1.485 0.000 1.825 110 I CA 0.462 61.150 61.300 -1.020 0.000 2.040 110 I CB -2.052 35.359 38.000 -0.982 0.000 3.487 110 I HN 0.405 nan 8.210 nan 0.000 0.170 111 S N -0.130 114.989 115.700 -0.968 0.000 3.025 111 S HA 0.306 4.807 4.470 0.051 0.000 0.251 111 S C -0.312 174.206 174.600 -0.137 0.000 0.954 111 S CA -0.844 56.971 58.200 -0.640 0.000 1.092 111 S CB -0.091 62.926 63.200 -0.306 0.000 1.079 111 S HN 0.564 nan 8.310 nan 0.000 0.543 112 W N 2.300 123.730 121.300 0.216 0.000 2.086 112 W HA 0.802 5.493 4.660 0.050 0.000 0.355 112 W C 0.137 176.917 176.519 0.434 0.000 1.313 112 W CA -0.338 57.180 57.345 0.288 0.000 1.358 112 W CB -0.259 29.362 29.460 0.269 0.000 1.166 112 W HN 0.321 nan 8.180 nan 0.000 0.630 113 S N -0.993 115.065 115.700 0.597 0.000 2.740 113 S HA 0.555 5.056 4.470 0.051 0.000 0.300 113 S C -2.266 172.490 174.600 0.260 0.000 1.147 113 S CA -1.486 56.980 58.200 0.444 0.000 0.871 113 S CB 1.782 65.142 63.200 0.267 0.000 1.173 113 S HN 0.269 nan 8.310 nan 0.000 0.510 114 P HA -0.012 nan 4.420 nan 0.000 0.226 114 P C 0.987 178.278 177.300 -0.014 0.000 1.146 114 P CA 1.158 64.241 63.100 -0.029 0.000 0.773 114 P CB -0.127 31.550 31.700 -0.038 0.000 0.772 115 S N -2.823 112.896 115.700 0.032 0.000 2.605 115 S HA 0.097 4.598 4.470 0.051 0.000 0.217 115 S C 0.892 175.485 174.600 -0.012 0.000 0.958 115 S CA -0.418 57.785 58.200 0.006 0.000 0.919 115 S CB -0.871 62.342 63.200 0.021 0.000 0.780 115 S HN 0.006 nan 8.310 nan 0.000 0.507 116 S N 1.426 117.129 115.700 0.004 0.000 2.546 116 S HA 0.040 4.540 4.470 0.051 0.000 0.290 116 S C 1.109 175.594 174.600 -0.191 0.000 1.262 116 S CA -0.328 57.843 58.200 -0.048 0.000 1.083 116 S CB 0.745 63.946 63.200 0.001 0.000 0.859 116 S HN 0.669 nan 8.310 nan 0.000 0.495 117 Q N 4.634 124.249 119.800 -0.310 0.000 2.046 117 Q HA -0.108 4.263 4.340 0.051 0.000 0.200 117 Q C 1.948 177.351 176.000 -0.994 0.000 0.975 117 Q CA 1.100 56.558 55.803 -0.575 0.000 0.836 117 Q CB -0.069 28.293 28.738 -0.627 0.000 0.896 117 Q HN 0.706 nan 8.270 nan 0.000 0.428 118 R N -0.287 119.681 120.500 -0.886 0.000 2.105 118 R HA -0.095 4.276 4.340 0.051 0.000 0.239 118 R C 2.184 178.238 176.300 -0.410 0.000 1.135 118 R CA 1.752 57.406 56.100 -0.744 0.000 0.967 118 R CB -1.053 28.947 30.300 -0.499 0.000 0.861 118 R HN 0.351 nan 8.270 nan 0.000 0.442 119 T N 0.984 115.327 114.554 -0.352 0.000 2.777 119 T HA -0.135 4.246 4.350 0.051 0.000 0.266 119 T C 1.753 176.440 174.700 -0.022 0.000 1.040 119 T CA 1.355 63.313 62.100 -0.238 0.000 1.141 119 T CB -0.062 68.696 68.868 -0.183 0.000 0.868 119 T HN 0.430 nan 8.240 nan 0.000 0.444 120 E N -0.380 119.784 120.200 -0.061 0.000 2.077 120 E HA -0.170 4.210 4.350 0.051 0.000 0.193 120 E C 1.862 178.612 176.600 0.251 0.000 0.989 120 E CA 1.095 57.538 56.400 0.071 0.000 0.800 120 E CB -0.075 29.652 29.700 0.045 0.000 0.746 120 E HN 0.509 nan 8.360 nan 0.000 0.452 121 W N 0.490 121.777 121.300 -0.022 0.000 2.335 121 W HA -0.180 4.510 4.660 0.049 0.000 0.311 121 W C 2.392 178.889 176.519 -0.037 0.000 1.213 121 W CA 0.762 58.082 57.345 -0.042 0.000 1.274 121 W CB -1.373 28.035 29.460 -0.086 0.000 1.148 121 W HN 0.068 nan 8.180 nan 0.000 0.498 122 V N -0.520 119.504 119.914 0.184 0.000 2.427 122 V HA -0.289 3.861 4.120 0.051 0.000 0.248 122 V C 2.100 178.247 176.094 0.089 0.000 1.051 122 V CA 1.984 64.314 62.300 0.050 0.000 1.048 122 V CB -0.806 30.968 31.823 -0.082 0.000 0.666 122 V HN 0.156 nan 8.190 nan 0.000 0.456 123 Y N 0.277 120.616 120.300 0.065 0.000 2.145 123 Y HA -0.201 4.379 4.550 0.051 0.000 0.286 123 Y C 2.360 178.300 175.900 0.067 0.000 1.145 123 Y CA 2.519 60.627 58.100 0.014 0.000 1.148 123 Y CB -0.296 38.114 38.460 -0.083 0.000 0.981 123 Y HN 0.123 nan 8.280 nan 0.000 0.507 124 V N 0.637 120.693 119.914 0.237 0.000 2.407 124 V HA -0.280 3.870 4.120 0.051 0.000 0.248 124 V C 2.403 178.549 176.094 0.087 0.000 1.055 124 V CA 2.139 64.532 62.300 0.155 0.000 1.049 124 V CB -0.705 31.209 31.823 0.153 0.000 0.662 124 V HN 0.295 nan 8.190 nan 0.000 0.455 125 R N 0.680 121.216 120.500 0.059 0.000 2.066 125 R HA -0.076 4.295 4.340 0.051 0.000 0.232 125 R C 2.051 178.407 176.300 0.093 0.000 1.131 125 R CA 1.787 57.925 56.100 0.062 0.000 0.955 125 R CB -0.952 29.370 30.300 0.038 0.000 0.851 125 R HN 0.452 nan 8.270 nan 0.000 0.432 126 L N -0.311 120.888 121.223 -0.041 0.000 2.012 126 L HA -0.069 4.302 4.340 0.051 0.000 0.210 126 L C 2.468 179.334 176.870 -0.006 0.000 1.073 126 L CA 1.702 56.468 54.840 -0.123 0.000 0.748 126 L CB -1.007 40.546 42.059 -0.843 0.000 0.891 126 L HN 0.522 nan 8.230 nan 0.000 0.431 127 G N -1.197 107.638 108.800 0.057 0.000 2.418 127 G HA2 -0.349 3.641 3.960 0.051 0.000 0.217 127 G HA3 -0.349 3.641 3.960 0.051 0.000 0.217 127 G C 1.498 176.417 174.900 0.031 0.000 1.158 127 G CA 0.864 46.032 45.100 0.114 0.000 0.771 127 G HN 0.389 nan 8.290 nan 0.000 0.545 128 Y N 1.864 122.131 120.300 -0.056 0.000 2.145 128 Y HA -0.146 4.434 4.550 0.050 0.000 0.286 128 Y C 2.425 178.220 175.900 -0.175 0.000 1.145 128 Y CA 2.086 60.136 58.100 -0.084 0.000 1.148 128 Y CB -0.130 38.287 38.460 -0.070 0.000 0.981 128 Y HN 0.193 nan 8.280 nan 0.000 0.507 129 D N 0.497 120.816 120.400 -0.136 0.000 2.123 129 D HA -0.223 4.448 4.640 0.051 0.000 0.196 129 D C 2.263 178.065 176.300 -0.830 0.000 0.992 129 D CA 2.003 55.687 54.000 -0.526 0.000 0.833 129 D CB -0.405 40.150 40.800 -0.409 0.000 0.954 129 D HN 0.487 nan 8.370 nan 0.000 0.455 130 I N 0.949 121.259 120.570 -0.433 0.000 2.286 130 I HA -0.252 3.949 4.170 0.051 0.000 0.248 130 I C 2.503 178.504 176.117 -0.193 0.000 1.115 130 I CA 1.500 62.654 61.300 -0.242 0.000 1.392 130 I CB -0.530 37.351 38.000 -0.198 0.000 1.065 130 I HN 0.130 nan 8.210 nan 0.000 0.418 131 T N -1.423 113.001 114.554 -0.218 0.000 2.759 131 T HA -0.216 4.165 4.350 0.051 0.000 0.269 131 T C 1.829 176.481 174.700 -0.080 0.000 1.042 131 T CA 0.991 63.050 62.100 -0.068 0.000 1.140 131 T CB -0.256 68.573 68.868 -0.064 0.000 0.864 131 T HN 0.256 nan 8.240 nan 0.000 0.455 132 Q N 0.205 119.770 119.800 -0.392 0.000 2.119 132 Q HA -0.020 4.351 4.340 0.051 0.000 0.201 132 Q C 2.167 178.098 176.000 -0.115 0.000 0.972 132 Q CA 1.355 56.948 55.803 -0.350 0.000 0.847 132 Q CB -0.629 27.760 28.738 -0.583 0.000 0.903 132 Q HN 0.683 nan 8.270 nan 0.000 0.433 133 Y N 1.507 121.753 120.300 -0.089 0.000 2.242 133 Y HA -0.111 4.469 4.550 0.050 0.000 0.291 133 Y C 2.036 177.988 175.900 0.086 0.000 1.137 133 Y CA 0.717 58.797 58.100 -0.034 0.000 1.181 133 Y CB -0.582 37.789 38.460 -0.149 0.000 0.989 133 Y HN 0.184 nan 8.280 nan 0.000 0.527 134 N N -0.523 118.303 118.700 0.210 0.000 2.188 134 N HA -0.172 4.598 4.740 0.051 0.000 0.184 134 N C 1.781 177.422 175.510 0.218 0.000 1.018 134 N CA 0.983 54.152 53.050 0.198 0.000 0.858 134 N CB -0.854 37.735 38.487 0.170 0.000 0.989 134 N HN 0.299 nan 8.380 nan 0.000 0.426 135 F N 1.102 121.052 119.950 0.001 0.000 2.075 135 F HA -0.127 4.430 4.527 0.050 0.000 0.297 135 F C 2.181 177.910 175.800 -0.118 0.000 1.113 135 F CA 0.964 58.833 58.000 -0.219 0.000 1.218 135 F CB -0.799 37.854 39.000 -0.579 0.000 0.984 135 F HN -0.027 nan 8.300 nan 0.000 0.472 136 F N 0.721 120.593 119.950 -0.131 0.000 2.126 136 F HA -0.224 4.335 4.527 0.053 0.000 0.299 136 F C 1.965 177.678 175.800 -0.145 0.000 1.096 136 F CA 1.918 59.852 58.000 -0.109 0.000 1.255 136 F CB -0.597 38.509 39.000 0.178 0.000 0.997 136 F HN -0.007 nan 8.300 nan 0.000 0.479 137 L N -0.195 121.111 121.223 0.139 0.000 2.093 137 L HA -0.204 4.166 4.340 0.051 0.000 0.208 137 L C 2.019 178.826 176.870 -0.105 0.000 1.085 137 L CA 1.330 56.207 54.840 0.062 0.000 0.755 137 L CB -0.777 41.383 42.059 0.170 0.000 0.904 137 L HN 0.076 nan 8.230 nan 0.000 0.435 138 D N -0.707 119.615 120.400 -0.130 0.000 2.183 138 D HA -0.137 4.534 4.640 0.051 0.000 0.203 138 D C 2.321 178.398 176.300 -0.372 0.000 0.969 138 D CA 0.805 54.715 54.000 -0.150 0.000 0.842 138 D CB -0.018 40.757 40.800 -0.040 0.000 0.957 138 D HN 0.249 nan 8.370 nan 0.000 0.484 139 Q N -0.316 119.061 119.800 -0.706 0.000 2.311 139 Q HA 0.002 4.373 4.340 0.051 0.000 0.203 139 Q C 1.669 177.239 176.000 -0.717 0.000 0.954 139 Q CA 0.916 56.136 55.803 -0.971 0.000 0.885 139 Q CB -0.073 27.451 28.738 -2.023 0.000 0.963 139 Q HN 0.420 nan 8.270 nan 0.000 0.471 140 T N -3.214 110.982 114.554 -0.597 0.000 3.092 140 T HA 0.159 4.539 4.350 0.051 0.000 0.258 140 T C 0.463 175.028 174.700 -0.225 0.000 1.031 140 T CA -0.336 61.526 62.100 -0.396 0.000 0.925 140 T CB 0.334 68.895 68.868 -0.511 0.000 1.036 140 T HN -0.129 nan 8.240 nan 0.000 0.544 141 E N 1.469 121.549 120.200 -0.201 0.000 2.465 141 E HA 0.390 4.771 4.350 0.051 0.000 0.260 141 E C 1.475 178.021 176.600 -0.090 0.000 0.980 141 E CA 1.454 57.789 56.400 -0.108 0.000 0.927 141 E CB -0.331 29.315 29.700 -0.091 0.000 0.934 141 E HN 0.447 nan 8.360 nan 0.000 0.459 142 G N 3.680 112.446 108.800 -0.056 0.000 2.241 142 G HA2 -0.310 3.681 3.960 0.051 0.000 0.244 142 G HA3 -0.310 3.681 3.960 0.051 0.000 0.244 142 G C 0.348 175.221 174.900 -0.044 0.000 0.998 142 G CA 0.235 45.307 45.100 -0.046 0.000 0.621 142 G HN 0.506 nan 8.290 nan 0.000 0.519 143 M N 0.944 120.511 119.600 -0.056 0.000 2.239 143 M HA 0.395 4.905 4.480 0.051 0.000 0.348 143 M C 1.480 177.760 176.300 -0.034 0.000 1.239 143 M CA 1.231 56.502 55.300 -0.048 0.000 1.114 143 M CB 1.193 33.757 32.600 -0.061 0.000 1.641 143 M HN 0.153 nan 8.290 nan 0.000 0.453 144 T N 0.126 114.663 114.554 -0.029 0.000 3.003 144 T HA 0.024 4.404 4.350 0.051 0.000 0.261 144 T C 0.283 174.967 174.700 -0.027 0.000 1.003 144 T CA -0.371 61.714 62.100 -0.024 0.000 0.917 144 T CB 0.107 68.963 68.868 -0.020 0.000 1.084 144 T HN 0.829 nan 8.240 nan 0.000 0.522 145 D N 1.129 121.511 120.400 -0.030 0.000 2.449 145 D HA 0.136 4.807 4.640 0.051 0.000 0.236 145 D C 1.440 177.715 176.300 -0.042 0.000 1.149 145 D CA 0.441 54.422 54.000 -0.032 0.000 0.878 145 D CB 1.348 42.130 40.800 -0.031 0.000 1.198 145 D HN 0.182 nan 8.370 nan 0.000 0.446 146 A N 2.160 124.953 122.820 -0.046 0.000 1.873 146 A HA -0.315 4.035 4.320 0.051 0.000 0.218 146 A C 2.057 179.586 177.584 -0.091 0.000 1.193 146 A CA 2.250 54.247 52.037 -0.067 0.000 0.629 146 A CB -0.827 18.135 19.000 -0.063 0.000 0.826 146 A HN 0.748 nan 8.150 nan 0.000 0.447 147 E N -0.398 119.754 120.200 -0.080 0.000 2.110 147 E HA -0.119 4.262 4.350 0.051 0.000 0.193 147 E C 1.993 178.524 176.600 -0.116 0.000 0.988 147 E CA 2.023 58.362 56.400 -0.102 0.000 0.804 147 E CB -0.686 28.969 29.700 -0.076 0.000 0.745 147 E HN 0.527 nan 8.360 nan 0.000 0.458 148 T N 0.865 115.374 114.554 -0.075 0.000 2.867 148 T HA -0.055 4.326 4.350 0.051 0.000 0.268 148 T C 1.790 176.478 174.700 -0.020 0.000 1.057 148 T CA 1.070 63.146 62.100 -0.040 0.000 1.136 148 T CB -0.179 68.672 68.868 -0.029 0.000 0.874 148 T HN 0.131 nan 8.240 nan 0.000 0.466 149 L N 0.350 121.548 121.223 -0.042 0.000 2.046 149 L HA -0.081 4.289 4.340 0.051 0.000 0.208 149 L C 2.914 179.759 176.870 -0.041 0.000 1.077 149 L CA 1.400 56.221 54.840 -0.031 0.000 0.747 149 L CB -0.443 41.588 42.059 -0.046 0.000 0.896 149 L HN 0.181 nan 8.230 nan 0.000 0.432 150 R N -0.394 120.047 120.500 -0.099 0.000 2.066 150 R HA -0.159 4.212 4.340 0.051 0.000 0.232 150 R C 2.318 178.596 176.300 -0.037 0.000 1.131 150 R CA 1.263 57.292 56.100 -0.119 0.000 0.955 150 R CB -0.289 29.861 30.300 -0.250 0.000 0.851 150 R HN 0.467 nan 8.270 nan 0.000 0.432 151 Q N 0.189 119.917 119.800 -0.121 0.000 2.061 151 Q HA -0.163 4.207 4.340 0.051 0.000 0.204 151 Q C 2.189 178.267 176.000 0.130 0.000 0.984 151 Q CA 1.511 57.190 55.803 -0.206 0.000 0.846 151 Q CB -0.081 28.362 28.738 -0.491 0.000 0.902 151 Q HN 0.297 nan 8.270 nan 0.000 0.421 152 R N 0.086 120.708 120.500 0.203 0.000 2.081 152 R HA -0.104 4.266 4.340 0.051 0.000 0.235 152 R C 2.295 178.685 176.300 0.151 0.000 1.131 152 R CA 1.129 57.386 56.100 0.262 0.000 0.960 152 R CB -0.357 30.054 30.300 0.186 0.000 0.856 152 R HN 0.209 nan 8.270 nan 0.000 0.436 153 A N 1.357 124.236 122.820 0.099 0.000 1.877 153 A HA -0.200 4.150 4.320 0.051 0.000 0.216 153 A C 1.912 179.562 177.584 0.109 0.000 1.186 153 A CA 1.423 53.509 52.037 0.081 0.000 0.620 153 A CB -0.342 18.683 19.000 0.042 0.000 0.822 153 A HN 0.312 nan 8.150 nan 0.000 0.443 154 E N -0.441 119.841 120.200 0.137 0.000 2.077 154 E HA -0.142 4.239 4.350 0.051 0.000 0.193 154 E C 1.851 178.472 176.600 0.034 0.000 0.989 154 E CA 1.007 57.508 56.400 0.168 0.000 0.800 154 E CB -0.183 29.732 29.700 0.358 0.000 0.746 154 E HN 0.508 nan 8.360 nan 0.000 0.452 155 I N 0.940 121.503 120.570 -0.011 0.000 2.315 155 I HA -0.210 3.991 4.170 0.051 0.000 0.248 155 I C 2.217 178.181 176.117 -0.255 0.000 1.117 155 I CA 1.325 62.479 61.300 -0.243 0.000 1.404 155 I CB -0.742 37.184 38.000 -0.122 0.000 1.071 155 I HN 0.087 nan 8.210 nan 0.000 0.419 156 R N -0.292 120.184 120.500 -0.040 0.000 2.115 156 R HA -0.189 4.181 4.340 0.051 0.000 0.230 156 R C 2.285 178.565 176.300 -0.034 0.000 1.111 156 R CA 1.235 57.331 56.100 -0.008 0.000 0.976 156 R CB -0.453 29.882 30.300 0.058 0.000 0.870 156 R HN 0.256 nan 8.270 nan 0.000 0.445 157 F N 1.443 121.315 119.950 -0.131 0.000 2.102 157 F HA -0.134 4.423 4.527 0.049 0.000 0.298 157 F C 1.775 177.472 175.800 -0.172 0.000 1.105 157 F CA 1.378 59.311 58.000 -0.111 0.000 1.239 157 F CB -0.191 38.749 39.000 -0.099 0.000 0.991 157 F HN -0.119 nan 8.300 nan 0.000 0.474 158 L N 0.103 121.067 121.223 -0.431 0.000 2.083 158 L HA -0.182 4.188 4.340 0.051 0.000 0.209 158 L C 2.730 179.249 176.870 -0.585 0.000 1.083 158 L CA 1.569 56.014 54.840 -0.659 0.000 0.752 158 L CB -0.701 40.748 42.059 -1.017 0.000 0.899 158 L HN 0.143 nan 8.230 nan 0.000 0.433 159 R N 0.363 120.491 120.500 -0.619 0.000 2.075 159 R HA -0.149 4.221 4.340 0.051 0.000 0.232 159 R C 2.346 178.682 176.300 0.061 0.000 1.126 159 R CA 1.332 57.287 56.100 -0.242 0.000 0.963 159 R CB -0.187 30.079 30.300 -0.056 0.000 0.858 159 R HN 0.318 nan 8.270 nan 0.000 0.435 160 A N 1.097 123.936 122.820 0.031 0.000 1.933 160 A HA -0.157 4.193 4.320 0.051 0.000 0.218 160 A C 2.010 179.674 177.584 0.133 0.000 1.175 160 A CA 1.183 53.306 52.037 0.143 0.000 0.628 160 A CB -0.555 18.430 19.000 -0.026 0.000 0.814 160 A HN 0.391 nan 8.150 nan 0.000 0.444 161 L N -0.801 120.371 121.223 -0.085 0.000 2.046 161 L HA -0.143 4.228 4.340 0.051 0.000 0.208 161 L C 2.192 179.313 176.870 0.418 0.000 1.077 161 L CA 2.446 57.333 54.840 0.078 0.000 0.747 161 L CB -0.901 41.068 42.059 -0.149 0.000 0.896 161 L HN 0.509 nan 8.230 nan 0.000 0.432 162 H N -2.202 116.985 119.070 0.196 0.000 2.387 162 H HA -0.130 4.456 4.556 0.051 0.000 0.299 162 H C 1.778 177.251 175.328 0.241 0.000 1.090 162 H CA 2.191 58.364 56.048 0.209 0.000 1.332 162 H CB -0.310 29.451 29.762 -0.002 0.000 1.386 162 H HN 0.350 nan 8.280 nan 0.000 0.516 163 Y N -1.375 119.198 120.300 0.456 0.000 2.352 163 Y HA -0.188 4.392 4.550 0.051 0.000 0.292 163 Y C 2.112 178.206 175.900 0.322 0.000 1.136 163 Y CA 0.768 59.137 58.100 0.449 0.000 1.227 163 Y CB -0.594 38.101 38.460 0.391 0.000 0.991 163 Y HN 0.356 nan 8.280 nan 0.000 0.545 164 W N -0.625 120.839 121.300 0.272 0.000 2.381 164 W HA -0.258 4.432 4.660 0.050 0.000 0.301 164 W C 1.639 178.172 176.519 0.024 0.000 1.205 164 W CA 1.624 59.003 57.345 0.057 0.000 1.285 164 W CB -0.969 28.462 29.460 -0.049 0.000 1.133 164 W HN 0.103 nan 8.180 nan 0.000 0.521 165 Y N -0.666 119.545 120.300 -0.147 0.000 2.181 165 Y HA -0.218 4.362 4.550 0.049 0.000 0.288 165 Y C 2.345 178.093 175.900 -0.253 0.000 1.146 165 Y CA 2.161 60.000 58.100 -0.436 0.000 1.164 165 Y CB -1.248 37.096 38.460 -0.194 0.000 0.982 165 Y HN -0.125 nan 8.280 nan 0.000 0.515 166 F N -0.903 119.137 119.950 0.149 0.000 2.095 166 F HA -0.251 4.307 4.527 0.053 0.000 0.298 166 F C 2.268 178.147 175.800 0.132 0.000 1.104 166 F CA 1.219 59.370 58.000 0.251 0.000 1.232 166 F CB -1.165 37.979 39.000 0.239 0.000 0.987 166 F HN 0.044 nan 8.300 nan 0.000 0.475 167 L N 0.410 121.712 121.223 0.133 0.000 2.012 167 L HA -0.237 4.134 4.340 0.051 0.000 0.210 167 L C 1.945 178.625 176.870 -0.316 0.000 1.073 167 L CA 2.261 57.016 54.840 -0.141 0.000 0.748 167 L CB -1.132 40.717 42.059 -0.350 0.000 0.891 167 L HN 0.158 nan 8.230 nan 0.000 0.431 168 D N -1.403 118.636 120.400 -0.601 0.000 2.144 168 D HA -0.173 4.498 4.640 0.051 0.000 0.200 168 D C 2.116 178.296 176.300 -0.201 0.000 0.978 168 D CA 1.374 55.101 54.000 -0.454 0.000 0.833 168 D CB 0.012 40.207 40.800 -1.009 0.000 0.961 168 D HN 0.426 nan 8.370 nan 0.000 0.470 169 L N -1.364 119.733 121.223 -0.210 0.000 2.202 169 L HA 0.096 4.467 4.340 0.051 0.000 0.205 169 L C 1.208 177.898 176.870 -0.301 0.000 1.083 169 L CA 0.469 55.152 54.840 -0.260 0.000 0.790 169 L CB -0.020 41.740 42.059 -0.497 0.000 0.942 169 L HN 0.063 nan 8.230 nan 0.000 0.452 170 F N -1.324 118.744 119.950 0.196 0.000 2.746 170 F HA 0.356 4.914 4.527 0.051 0.000 0.313 170 F C 1.737 177.644 175.800 0.178 0.000 1.095 170 F CA 0.409 58.550 58.000 0.236 0.000 1.224 170 F CB 0.365 39.552 39.000 0.312 0.000 1.060 170 F HN 0.054 nan 8.300 nan 0.000 0.584 171 G N 1.337 110.297 108.800 0.266 0.000 2.184 171 G HA2 -0.313 3.677 3.960 0.051 0.000 0.264 171 G HA3 -0.313 3.677 3.960 0.051 0.000 0.264 171 G C 0.303 175.295 174.900 0.152 0.000 0.975 171 G CA 0.853 46.062 45.100 0.182 0.000 0.642 171 G HN 0.546 nan 8.290 nan 0.000 0.536 172 K N -2.115 118.403 120.400 0.196 0.000 2.580 172 K HA 0.862 5.213 4.320 0.051 0.000 0.288 172 K C -0.848 175.788 176.600 0.061 0.000 1.041 172 K CA -0.535 55.812 56.287 0.099 0.000 0.855 172 K CB 0.972 33.517 32.500 0.075 0.000 1.543 172 K HN 1.646 nan 8.250 nan 0.000 0.388 173 A N 0.282 123.037 122.820 -0.109 0.000 2.605 173 A HA 0.540 4.890 4.320 0.051 0.000 0.294 173 A C -3.019 174.348 177.584 -0.362 0.000 1.062 173 A CA -1.245 50.514 52.037 -0.464 0.000 0.682 173 A CB 1.685 20.410 19.000 -0.458 0.000 1.278 173 A HN 0.505 nan 8.150 nan 0.000 0.410 174 P HA 0.304 nan 4.420 nan 0.000 0.274 174 P C -0.961 176.270 177.300 -0.114 0.000 1.291 174 P CA 0.353 63.304 63.100 -0.248 0.000 0.815 174 P CB -0.050 31.480 31.700 -0.283 0.000 0.897 175 F N 5.242 125.090 119.950 -0.170 0.000 2.394 175 F HA 0.470 5.027 4.527 0.050 0.000 0.340 175 F C 0.181 175.930 175.800 -0.085 0.000 1.105 175 F CA 0.046 57.967 58.000 -0.132 0.000 1.124 175 F CB 1.167 39.998 39.000 -0.280 0.000 1.145 175 F HN 0.174 nan 8.300 nan 0.000 0.505 176 K N 4.788 124.615 120.400 -0.955 0.000 2.557 176 K HA 0.102 4.453 4.320 0.051 0.000 0.257 176 K C -0.488 175.612 176.600 -0.834 0.000 0.933 176 K CA -0.573 55.283 56.287 -0.720 0.000 0.820 176 K CB 2.287 34.609 32.500 -0.297 0.000 1.330 176 K HN 0.687 nan 8.250 nan 0.000 0.432 177 E N 0.520 120.317 120.200 -0.672 0.000 2.490 177 E HA 0.085 4.466 4.350 0.051 0.000 0.209 177 E C -0.375 175.913 176.600 -0.521 0.000 0.971 177 E CA 0.149 56.223 56.400 -0.544 0.000 0.988 177 E CB 0.645 30.041 29.700 -0.507 0.000 1.029 177 E HN 0.379 nan 8.360 nan 0.000 0.496 178 H N -1.221 117.817 119.070 -0.054 0.000 2.797 178 H HA 0.160 4.747 4.556 0.051 0.000 0.372 178 H C -1.366 174.000 175.328 0.064 0.000 1.168 178 H CA -0.915 55.150 56.048 0.029 0.000 1.163 178 H CB 1.067 30.837 29.762 0.014 0.000 1.778 178 H HN -0.004 nan 8.280 nan 0.000 0.551 179 F N 3.029 123.057 119.950 0.131 0.000 2.404 179 F HA 0.306 4.864 4.527 0.051 0.000 0.359 179 F C 0.108 175.943 175.800 0.058 0.000 1.134 179 F CA -0.125 57.924 58.000 0.083 0.000 1.160 179 F CB -0.061 39.043 39.000 0.173 0.000 1.186 179 F HN 0.505 nan 8.300 nan 0.000 0.526 180 S N 3.741 119.186 115.700 -0.426 0.000 2.790 180 S HA 0.403 4.903 4.470 0.051 0.000 0.292 180 S C -0.178 174.189 174.600 -0.389 0.000 1.197 180 S CA -0.984 57.011 58.200 -0.342 0.000 0.851 180 S CB 1.328 64.452 63.200 -0.126 0.000 1.217 180 S HN 0.469 nan 8.310 nan 0.000 0.526 181 N N 0.640 119.196 118.700 -0.240 0.000 2.280 181 N HA 0.178 4.949 4.740 0.051 0.000 0.192 181 N C -1.012 174.421 175.510 -0.129 0.000 1.109 181 N CA 0.266 53.203 53.050 -0.190 0.000 0.855 181 N CB -0.307 38.099 38.487 -0.134 0.000 0.974 181 N HN 0.579 nan 8.380 nan 0.000 0.482 182 D N 0.897 121.230 120.400 -0.112 0.000 2.425 182 D HA 0.098 4.769 4.640 0.051 0.000 0.247 182 D C 0.504 176.758 176.300 -0.076 0.000 1.147 182 D CA 0.051 54.006 54.000 -0.075 0.000 0.879 182 D CB 1.091 41.858 40.800 -0.055 0.000 1.179 182 D HN 0.001 nan 8.370 nan 0.000 0.456 183 L N 3.903 125.093 121.223 -0.055 0.000 2.514 183 L HA 0.144 4.514 4.340 0.051 0.000 0.280 183 L C -1.826 175.016 176.870 -0.046 0.000 1.223 183 L CA -1.416 53.395 54.840 -0.047 0.000 0.864 183 L CB -0.050 41.991 42.059 -0.030 0.000 1.118 183 L HN 0.218 nan 8.230 nan 0.000 0.494 184 P HA 0.074 nan 4.420 nan 0.000 0.272 184 P C -0.906 176.384 177.300 -0.016 0.000 1.223 184 P CA -0.326 62.743 63.100 -0.052 0.000 0.784 184 P CB 0.845 32.503 31.700 -0.070 0.000 0.923 185 V N -1.163 118.763 119.914 0.020 0.000 2.732 185 V HA 0.453 4.603 4.120 0.051 0.000 0.310 185 V C 0.023 176.139 176.094 0.037 0.000 1.053 185 V CA -0.945 61.376 62.300 0.034 0.000 0.957 185 V CB 1.518 33.374 31.823 0.055 0.000 1.018 185 V HN 0.436 nan 8.190 nan 0.000 0.452 186 E N 2.269 122.469 120.200 0.001 0.000 2.290 186 E HA 0.243 4.623 4.350 0.051 0.000 0.277 186 E C -0.495 176.068 176.600 -0.061 0.000 1.035 186 E CA -0.292 56.093 56.400 -0.024 0.000 0.873 186 E CB 0.768 30.456 29.700 -0.020 0.000 1.029 186 E HN 0.736 nan 8.360 nan 0.000 0.419 187 K N 5.027 125.363 120.400 -0.108 0.000 2.464 187 K HA 0.207 4.557 4.320 0.051 0.000 0.252 187 K C -0.563 175.953 176.600 -0.140 0.000 1.000 187 K CA -0.572 55.585 56.287 -0.217 0.000 0.951 187 K CB 0.648 32.848 32.500 -0.501 0.000 1.183 187 K HN 0.336 nan 8.250 nan 0.000 0.445 188 K N 1.249 121.597 120.400 -0.087 0.000 2.156 188 K HA 0.056 4.407 4.320 0.051 0.000 0.242 188 K C 1.450 178.042 176.600 -0.013 0.000 1.033 188 K CA 0.199 56.469 56.287 -0.028 0.000 0.878 188 K CB 0.303 32.798 32.500 -0.008 0.000 1.057 188 K HN 0.757 nan 8.250 nan 0.000 0.505 189 G N 0.679 109.499 108.800 0.034 0.000 2.863 189 G HA2 -0.348 3.643 3.960 0.051 0.000 0.217 189 G HA3 -0.348 3.643 3.960 0.051 0.000 0.217 189 G C 1.333 176.286 174.900 0.088 0.000 1.315 189 G CA 1.918 47.057 45.100 0.066 0.000 0.796 189 G HN 0.637 nan 8.290 nan 0.000 0.669 190 T N 0.853 115.455 114.554 0.079 0.000 2.699 190 T HA -0.112 4.269 4.350 0.051 0.000 0.268 190 T C 2.205 176.973 174.700 0.112 0.000 1.036 190 T CA 1.776 63.936 62.100 0.100 0.000 1.147 190 T CB -0.268 68.632 68.868 0.054 0.000 0.862 190 T HN 0.507 nan 8.240 nan 0.000 0.446 191 E N 0.268 120.487 120.200 0.032 0.000 2.072 191 E HA -0.084 4.297 4.350 0.051 0.000 0.191 191 E C 2.197 178.770 176.600 -0.045 0.000 0.985 191 E CA 0.754 57.141 56.400 -0.022 0.000 0.801 191 E CB -0.244 29.398 29.700 -0.097 0.000 0.750 191 E HN 0.238 nan 8.360 nan 0.000 0.452 192 L N 0.521 121.706 121.223 -0.063 0.000 2.046 192 L HA -0.197 4.173 4.340 0.051 0.000 0.208 192 L C 2.262 179.158 176.870 0.044 0.000 1.077 192 L CA 1.669 56.454 54.840 -0.091 0.000 0.747 192 L CB -0.753 41.258 42.059 -0.081 0.000 0.896 192 L HN 0.127 nan 8.230 nan 0.000 0.432 193 Y N 0.132 120.424 120.300 -0.013 0.000 2.097 193 Y HA -0.300 4.281 4.550 0.050 0.000 0.282 193 Y C 2.414 178.324 175.900 0.016 0.000 1.152 193 Y CA 2.584 60.696 58.100 0.021 0.000 1.136 193 Y CB -0.783 37.720 38.460 0.071 0.000 0.975 193 Y HN 0.227 nan 8.280 nan 0.000 0.498 194 T N -0.045 114.568 114.554 0.097 0.000 2.720 194 T HA -0.281 4.099 4.350 0.051 0.000 0.268 194 T C 1.493 176.147 174.700 -0.077 0.000 1.037 194 T CA 1.783 63.884 62.100 0.002 0.000 1.144 194 T CB -0.879 68.042 68.868 0.089 0.000 0.864 194 T HN 0.623 nan 8.240 nan 0.000 0.444 195 Y N 1.644 121.848 120.300 -0.159 0.000 2.145 195 Y HA -0.122 4.458 4.550 0.050 0.000 0.286 195 Y C 2.034 177.849 175.900 -0.142 0.000 1.145 195 Y CA 1.110 59.106 58.100 -0.173 0.000 1.148 195 Y CB -0.441 37.844 38.460 -0.291 0.000 0.981 195 Y HN 0.155 nan 8.280 nan 0.000 0.507 196 I N 0.136 120.643 120.570 -0.105 0.000 2.179 196 I HA -0.335 3.865 4.170 0.051 0.000 0.242 196 I C 2.422 178.375 176.117 -0.273 0.000 1.088 196 I CA 1.308 62.522 61.300 -0.144 0.000 1.357 196 I CB -0.555 37.437 38.000 -0.013 0.000 1.051 196 I HN 0.321 nan 8.210 nan 0.000 0.409 197 Q N 0.419 119.991 119.800 -0.380 0.000 2.124 197 Q HA -0.221 4.149 4.340 0.051 0.000 0.202 197 Q C 1.969 177.829 176.000 -0.234 0.000 0.977 197 Q CA 1.454 57.026 55.803 -0.385 0.000 0.850 197 Q CB -0.706 27.719 28.738 -0.522 0.000 0.901 197 Q HN 0.608 nan 8.270 nan 0.000 0.429 198 N N 0.373 118.935 118.700 -0.230 0.000 2.142 198 N HA -0.162 4.608 4.740 0.051 0.000 0.186 198 N C 1.460 176.857 175.510 -0.189 0.000 1.023 198 N CA 0.765 53.712 53.050 -0.172 0.000 0.852 198 N CB 0.308 38.693 38.487 -0.170 0.000 0.998 198 N HN 0.132 nan 8.380 nan 0.000 0.424 199 E N 1.239 121.250 120.200 -0.316 0.000 2.038 199 E HA -0.167 4.213 4.350 0.051 0.000 0.195 199 E C 2.269 178.813 176.600 -0.093 0.000 1.000 199 E CA 0.792 57.042 56.400 -0.250 0.000 0.803 199 E CB -0.483 29.015 29.700 -0.337 0.000 0.750 199 E HN 0.467 nan 8.360 nan 0.000 0.448 200 L N 1.291 122.469 121.223 -0.075 0.000 2.083 200 L HA -0.161 4.210 4.340 0.051 0.000 0.209 200 L C 2.467 179.365 176.870 0.047 0.000 1.083 200 L CA 0.974 55.826 54.840 0.019 0.000 0.752 200 L CB -0.509 41.555 42.059 0.008 0.000 0.899 200 L HN 0.184 nan 8.230 nan 0.000 0.433 201 N N 0.320 119.028 118.700 0.012 0.000 2.142 201 N HA -0.192 4.579 4.740 0.051 0.000 0.186 201 N C 1.635 177.187 175.510 0.069 0.000 1.023 201 N CA 1.228 54.319 53.050 0.068 0.000 0.852 201 N CB 0.169 38.687 38.487 0.050 0.000 0.998 201 N HN 0.460 nan 8.380 nan 0.000 0.424 202 E N 0.701 120.918 120.200 0.027 0.000 2.150 202 E HA -0.126 4.255 4.350 0.051 0.000 0.193 202 E C 2.056 178.681 176.600 0.042 0.000 0.985 202 E CA 1.035 57.453 56.400 0.029 0.000 0.814 202 E CB -0.061 29.640 29.700 0.003 0.000 0.752 202 E HN 0.639 nan 8.360 nan 0.000 0.466 203 I N -1.401 119.197 120.570 0.045 0.000 3.419 203 I HA 0.048 4.249 4.170 0.051 0.000 0.286 203 I C 2.188 178.337 176.117 0.054 0.000 1.268 203 I CA 0.477 61.807 61.300 0.051 0.000 1.414 203 I CB -0.090 37.947 38.000 0.062 0.000 1.074 203 I HN -0.049 nan 8.210 nan 0.000 0.457 204 E N 2.435 122.683 120.200 0.080 0.000 2.086 204 E HA -0.302 4.079 4.350 0.051 0.000 0.200 204 E C 2.277 178.915 176.600 0.064 0.000 1.012 204 E CA 2.041 58.493 56.400 0.087 0.000 0.812 204 E CB -0.095 29.723 29.700 0.196 0.000 0.743 204 E HN 0.660 nan 8.360 nan 0.000 0.453 205 A N 0.909 123.774 122.820 0.075 0.000 2.024 205 A HA -0.195 4.155 4.320 0.051 0.000 0.220 205 A C 1.582 179.175 177.584 0.014 0.000 1.164 205 A CA 1.873 53.944 52.037 0.056 0.000 0.643 205 A CB -0.256 18.777 19.000 0.055 0.000 0.806 205 A HN 0.277 nan 8.150 nan 0.000 0.451 206 D N -0.948 119.451 120.400 -0.001 0.000 2.339 206 D HA 0.166 4.837 4.640 0.051 0.000 0.217 206 D C 0.561 176.812 176.300 -0.081 0.000 1.050 206 D CA 0.256 54.233 54.000 -0.039 0.000 0.856 206 D CB 0.028 40.813 40.800 -0.024 0.000 0.922 206 D HN 0.480 nan 8.370 nan 0.000 0.518 207 M N -0.117 119.446 119.600 -0.061 0.000 2.359 207 M HA 0.210 4.720 4.480 0.051 0.000 0.322 207 M C -0.017 176.240 176.300 -0.071 0.000 1.166 207 M CA -0.685 54.570 55.300 -0.074 0.000 1.067 207 M CB 0.950 33.505 32.600 -0.075 0.000 1.523 207 M HN -0.158 nan 8.290 nan 0.000 0.467 208 Y N 1.105 121.368 120.300 -0.061 0.000 2.578 208 Y HA -0.039 4.543 4.550 0.053 0.000 0.339 208 Y C 1.066 176.921 175.900 -0.075 0.000 1.231 208 Y CA 0.162 58.230 58.100 -0.052 0.000 1.461 208 Y CB 0.382 38.815 38.460 -0.045 0.000 1.323 208 Y HN 0.473 nan 8.280 nan 0.000 0.590 209 E N 3.596 123.888 120.200 0.152 0.000 2.409 209 E HA 0.094 4.475 4.350 0.051 0.000 0.257 209 E C -2.368 174.252 176.600 0.033 0.000 1.150 209 E CA -1.920 54.520 56.400 0.065 0.000 0.942 209 E CB -0.032 29.718 29.700 0.083 0.000 0.979 209 E HN 0.312 nan 8.360 nan 0.000 0.447 210 P HA -0.049 nan 4.420 nan 0.000 0.260 210 P C -0.309 176.927 177.300 -0.107 0.000 1.172 210 P CA 0.794 63.907 63.100 0.021 0.000 0.760 210 P CB 0.284 32.050 31.700 0.110 0.000 0.773 211 R N 1.307 121.708 120.500 -0.165 0.000 3.989 211 R HA -0.212 4.159 4.340 0.051 0.000 0.377 211 R C 0.656 176.871 176.300 -0.142 0.000 1.158 211 R CA 0.624 56.584 56.100 -0.233 0.000 1.035 211 R CB -1.542 28.505 30.300 -0.421 0.000 1.557 211 R HN 0.532 nan 8.270 nan 0.000 0.551 212 Q N -0.755 118.975 119.800 -0.117 0.000 2.356 212 Q HA 0.321 4.691 4.340 0.051 0.000 0.205 212 Q C 0.837 176.548 176.000 -0.482 0.000 0.901 212 Q CA 0.945 56.660 55.803 -0.146 0.000 0.938 212 Q CB 0.816 29.572 28.738 0.029 0.000 1.081 212 Q HN 0.452 nan 8.270 nan 0.000 0.517 213 A N 2.226 124.691 122.820 -0.591 0.000 2.304 213 A HA 0.534 4.884 4.320 0.051 0.000 0.271 213 A C -2.178 175.114 177.584 -0.487 0.000 1.091 213 A CA -1.212 50.209 52.037 -1.026 0.000 0.812 213 A CB -0.215 18.463 19.000 -0.537 0.000 1.056 213 A HN -0.052 nan 8.150 nan 0.000 0.489 214 P HA 0.098 nan 4.420 nan 0.000 0.266 214 P C -0.514 176.729 177.300 -0.095 0.000 1.195 214 P CA 0.091 63.090 63.100 -0.169 0.000 0.768 214 P CB 0.135 31.762 31.700 -0.121 0.000 0.838 215 F N 2.683 122.543 119.950 -0.151 0.000 2.571 215 F HA 0.313 4.868 4.527 0.046 0.000 0.384 215 F C 1.499 177.216 175.800 -0.137 0.000 1.058 215 F CA 2.032 59.963 58.000 -0.115 0.000 1.200 215 F CB -0.404 38.550 39.000 -0.076 0.000 1.077 215 F HN 0.615 nan 8.300 nan 0.000 0.558 216 G N 4.693 113.121 108.800 -0.621 0.000 2.296 216 G HA2 -0.174 3.817 3.960 0.051 0.000 0.188 216 G HA3 -0.174 3.817 3.960 0.051 0.000 0.188 216 G C 0.243 174.804 174.900 -0.565 0.000 1.000 216 G CA -0.487 44.288 45.100 -0.542 0.000 0.672 216 G HN 0.661 nan 8.290 nan 0.000 0.483 217 R N 0.536 120.748 120.500 -0.480 0.000 2.668 217 R HA 0.749 5.119 4.340 0.051 0.000 0.279 217 R C 0.274 176.469 176.300 -0.175 0.000 0.976 217 R CA 0.003 55.843 56.100 -0.434 0.000 0.978 217 R CB 1.640 31.761 30.300 -0.299 0.000 1.133 217 R HN 0.413 nan 8.270 nan 0.000 0.484 218 A N 1.911 124.707 122.820 -0.040 0.000 2.366 218 A HA 0.246 4.596 4.320 0.051 0.000 0.272 218 A C -0.531 176.921 177.584 -0.220 0.000 1.135 218 A CA -0.486 51.384 52.037 -0.279 0.000 0.804 218 A CB 0.168 18.736 19.000 -0.720 0.000 1.064 218 A HN 0.776 nan 8.150 nan 0.000 0.499 219 D N 1.293 121.553 120.400 -0.234 0.000 2.616 219 D HA 0.313 4.984 4.640 0.051 0.000 0.260 219 D C 0.650 176.763 176.300 -0.313 0.000 1.158 219 D CA -0.622 53.291 54.000 -0.145 0.000 1.085 219 D CB 0.417 41.198 40.800 -0.032 0.000 1.222 219 D HN 0.317 nan 8.370 nan 0.000 0.626 220 K N -0.720 119.466 120.400 -0.358 0.000 2.152 220 K HA -0.082 4.269 4.320 0.051 0.000 0.206 220 K C 1.878 177.772 176.600 -1.177 0.000 1.048 220 K CA 1.391 57.246 56.287 -0.720 0.000 0.933 220 K CB -0.329 31.724 32.500 -0.745 0.000 0.721 220 K HN 0.472 nan 8.250 nan 0.000 0.447 221 A N 1.324 123.699 122.820 -0.742 0.000 1.969 221 A HA -0.037 4.313 4.320 0.051 0.000 0.218 221 A C 2.321 179.842 177.584 -0.106 0.000 1.169 221 A CA 1.547 53.371 52.037 -0.356 0.000 0.635 221 A CB -0.451 18.590 19.000 0.069 0.000 0.810 221 A HN 0.313 nan 8.150 nan 0.000 0.445 222 A N 0.393 123.113 122.820 -0.167 0.000 1.930 222 A HA -0.189 4.161 4.320 0.051 0.000 0.217 222 A C 2.075 179.749 177.584 0.151 0.000 1.175 222 A CA 1.683 53.720 52.037 -0.000 0.000 0.627 222 A CB -0.622 18.117 19.000 -0.435 0.000 0.815 222 A HN 0.594 nan 8.150 nan 0.000 0.443 223 N N -0.456 118.174 118.700 -0.116 0.000 2.058 223 N HA -0.195 4.575 4.740 0.051 0.000 0.191 223 N C 1.693 177.365 175.510 0.269 0.000 1.037 223 N CA 1.934 55.051 53.050 0.112 0.000 0.848 223 N CB -0.388 38.050 38.487 -0.081 0.000 1.021 223 N HN 0.619 nan 8.380 nan 0.000 0.422 224 W N 1.147 122.576 121.300 0.214 0.000 2.338 224 W HA -0.089 4.601 4.660 0.050 0.000 0.304 224 W C 2.299 178.941 176.519 0.204 0.000 1.212 224 W CA -0.000 57.511 57.345 0.278 0.000 1.264 224 W CB -1.383 28.281 29.460 0.340 0.000 1.142 224 W HN 0.162 nan 8.180 nan 0.000 0.512 225 L N 0.288 121.738 121.223 0.379 0.000 2.046 225 L HA -0.155 4.215 4.340 0.051 0.000 0.208 225 L C 2.343 179.225 176.870 0.020 0.000 1.077 225 L CA 1.558 56.501 54.840 0.171 0.000 0.747 225 L CB -1.354 40.745 42.059 0.067 0.000 0.896 225 L HN -0.081 nan 8.230 nan 0.000 0.432 226 L N -0.545 120.747 121.223 0.115 0.000 2.093 226 L HA -0.144 4.226 4.340 0.051 0.000 0.208 226 L C 2.623 179.432 176.870 -0.102 0.000 1.085 226 L CA 1.599 56.421 54.840 -0.031 0.000 0.755 226 L CB -0.637 41.550 42.059 0.212 0.000 0.904 226 L HN 0.230 nan 8.230 nan 0.000 0.435 227 R N -0.612 119.868 120.500 -0.033 0.000 2.092 227 R HA -0.065 4.306 4.340 0.051 0.000 0.231 227 R C 2.231 178.491 176.300 -0.067 0.000 1.119 227 R CA 1.179 57.153 56.100 -0.211 0.000 0.970 227 R CB -0.615 29.467 30.300 -0.363 0.000 0.864 227 R HN 0.504 nan 8.270 nan 0.000 0.440 228 A N 1.347 124.252 122.820 0.142 0.000 1.902 228 A HA -0.196 4.154 4.320 0.051 0.000 0.217 228 A C 2.153 179.841 177.584 0.173 0.000 1.181 228 A CA 1.342 53.547 52.037 0.281 0.000 0.623 228 A CB -0.475 18.685 19.000 0.267 0.000 0.818 228 A HN 0.232 nan 8.150 nan 0.000 0.443 229 R N -0.446 120.055 120.500 0.003 0.000 2.081 229 R HA -0.056 4.315 4.340 0.051 0.000 0.235 229 R C 1.979 178.297 176.300 0.029 0.000 1.131 229 R CA 1.472 57.526 56.100 -0.077 0.000 0.960 229 R CB -0.381 29.689 30.300 -0.384 0.000 0.856 229 R HN 0.513 nan 8.270 nan 0.000 0.436 230 L N -0.312 120.908 121.223 -0.004 0.000 2.017 230 L HA -0.203 4.168 4.340 0.051 0.000 0.208 230 L C 2.292 179.330 176.870 0.281 0.000 1.073 230 L CA 1.350 56.302 54.840 0.188 0.000 0.745 230 L CB -0.554 41.447 42.059 -0.096 0.000 0.894 230 L HN 0.204 nan 8.230 nan 0.000 0.432 231 Y N -0.694 119.741 120.300 0.226 0.000 2.181 231 Y HA -0.277 4.303 4.550 0.050 0.000 0.288 231 Y C 2.298 178.241 175.900 0.071 0.000 1.146 231 Y CA 1.241 59.450 58.100 0.182 0.000 1.164 231 Y CB -0.599 37.950 38.460 0.148 0.000 0.982 231 Y HN 0.072 nan 8.280 nan 0.000 0.515 232 L N 0.368 121.758 121.223 0.278 0.000 2.083 232 L HA -0.192 4.178 4.340 0.051 0.000 0.209 232 L C 1.432 178.365 176.870 0.105 0.000 1.083 232 L CA 1.897 56.894 54.840 0.261 0.000 0.752 232 L CB -0.494 41.734 42.059 0.282 0.000 0.899 232 L HN 0.179 nan 8.230 nan 0.000 0.433 233 N N -0.660 118.048 118.700 0.013 0.000 2.268 233 N HA 0.142 4.913 4.740 0.051 0.000 0.204 233 N C 1.563 176.782 175.510 -0.484 0.000 1.124 233 N CA 0.691 53.571 53.050 -0.283 0.000 0.838 233 N CB 0.400 38.643 38.487 -0.407 0.000 0.994 233 N HN 0.423 nan 8.380 nan 0.000 0.489 234 A N 0.793 123.471 122.820 -0.238 0.000 1.978 234 A HA -0.066 4.284 4.320 0.051 0.000 0.220 234 A C 2.284 179.645 177.584 -0.372 0.000 1.170 234 A CA 1.883 53.703 52.037 -0.361 0.000 0.636 234 A CB -0.868 17.987 19.000 -0.241 0.000 0.810 234 A HN 0.327 nan 8.150 nan 0.000 0.448 235 G N -0.642 107.961 108.800 -0.328 0.000 2.418 235 G HA2 -0.092 3.899 3.960 0.051 0.000 0.217 235 G HA3 -0.092 3.899 3.960 0.051 0.000 0.217 235 G C 1.492 176.280 174.900 -0.187 0.000 1.158 235 G CA 1.224 46.186 45.100 -0.230 0.000 0.771 235 G HN 0.328 nan 8.290 nan 0.000 0.545 236 V N 0.090 119.844 119.914 -0.267 0.000 2.307 236 V HA -0.146 4.004 4.120 0.051 0.000 0.245 236 V C 2.464 178.514 176.094 -0.074 0.000 1.045 236 V CA 1.403 63.578 62.300 -0.208 0.000 1.024 236 V CB -0.689 30.933 31.823 -0.336 0.000 0.651 236 V HN 0.423 nan 8.190 nan 0.000 0.449 237 Y N 1.059 121.329 120.300 -0.050 0.000 2.337 237 Y HA -0.043 4.537 4.550 0.050 0.000 0.293 237 Y C 2.680 178.516 175.900 -0.107 0.000 1.123 237 Y CA 1.230 59.300 58.100 -0.049 0.000 1.201 237 Y CB -1.163 37.295 38.460 -0.003 0.000 1.011 237 Y HN 0.492 nan 8.280 nan 0.000 0.545 238 T N -5.398 109.109 114.554 -0.078 0.000 2.975 238 T HA 0.455 4.836 4.350 0.051 0.000 0.257 238 T C 1.752 176.408 174.700 -0.074 0.000 1.003 238 T CA 0.528 62.564 62.100 -0.105 0.000 0.932 238 T CB 0.223 68.944 68.868 -0.246 0.000 1.087 238 T HN 0.390 nan 8.240 nan 0.000 0.512 239 G N 1.053 109.804 108.800 -0.081 0.000 2.199 239 G HA2 -0.247 3.744 3.960 0.051 0.000 0.254 239 G HA3 -0.247 3.744 3.960 0.051 0.000 0.254 239 G C -0.119 174.737 174.900 -0.072 0.000 0.982 239 G CA 0.285 45.351 45.100 -0.055 0.000 0.632 239 G HN 0.887 nan 8.290 nan 0.000 0.529 240 Q N 1.465 121.199 119.800 -0.110 0.000 2.309 240 Q HA 0.556 4.926 4.340 0.051 0.000 0.270 240 Q C 0.611 176.510 176.000 -0.168 0.000 1.023 240 Q CA 0.029 55.769 55.803 -0.106 0.000 0.758 240 Q CB 1.134 29.828 28.738 -0.073 0.000 1.247 240 Q HN 0.489 nan 8.270 nan 0.000 0.455 241 T N 0.103 114.542 114.554 -0.191 0.000 2.860 241 T HA 0.181 4.562 4.350 0.051 0.000 0.299 241 T C 0.095 174.621 174.700 -0.291 0.000 1.045 241 T CA -0.316 61.564 62.100 -0.365 0.000 1.071 241 T CB 0.890 69.488 68.868 -0.451 0.000 0.985 241 T HN 0.580 nan 8.240 nan 0.000 0.537 242 D N 0.407 120.573 120.400 -0.390 0.000 3.256 242 D HA 0.154 4.825 4.640 0.051 0.000 0.332 242 D C -0.151 176.074 176.300 -0.125 0.000 1.327 242 D CA -0.473 53.442 54.000 -0.143 0.000 0.735 242 D CB -0.278 40.571 40.800 0.081 0.000 1.280 242 D HN 0.568 nan 8.370 nan 0.000 0.572 243 Y N 0.495 120.823 120.300 0.047 0.000 2.421 243 Y HA 0.013 4.593 4.550 0.050 0.000 0.292 243 Y C 2.417 178.329 175.900 0.020 0.000 1.136 243 Y CA 1.125 59.256 58.100 0.051 0.000 1.255 243 Y CB -0.444 38.038 38.460 0.037 0.000 0.991 243 Y HN 0.311 nan 8.280 nan 0.000 0.552 244 A N 0.215 123.096 122.820 0.101 0.000 1.877 244 A HA -0.162 4.189 4.320 0.051 0.000 0.216 244 A C 2.313 179.875 177.584 -0.038 0.000 1.186 244 A CA 1.529 53.583 52.037 0.028 0.000 0.620 244 A CB -0.314 18.682 19.000 -0.007 0.000 0.822 244 A HN 0.135 nan 8.150 nan 0.000 0.443 245 K N -0.233 120.078 120.400 -0.150 0.000 2.155 245 K HA 0.056 4.406 4.320 0.051 0.000 0.203 245 K C 2.255 178.798 176.600 -0.094 0.000 1.052 245 K CA 1.142 57.224 56.287 -0.342 0.000 0.948 245 K CB -0.694 31.118 32.500 -1.147 0.000 0.728 245 K HN 0.440 nan 8.250 nan 0.000 0.448 246 A N 1.503 124.370 122.820 0.078 0.000 1.908 246 A HA -0.229 4.121 4.320 0.051 0.000 0.218 246 A C 2.171 179.880 177.584 0.209 0.000 1.181 246 A CA 1.962 54.164 52.037 0.275 0.000 0.627 246 A CB -0.436 18.769 19.000 0.342 0.000 0.818 246 A HN 0.482 nan 8.150 nan 0.000 0.445 247 E N -0.376 119.906 120.200 0.136 0.000 2.072 247 E HA -0.236 4.144 4.350 0.051 0.000 0.191 247 E C 2.038 178.647 176.600 0.015 0.000 0.985 247 E CA 1.252 57.700 56.400 0.080 0.000 0.801 247 E CB -0.199 29.537 29.700 0.060 0.000 0.750 247 E HN 0.743 nan 8.360 nan 0.000 0.452 248 E N -0.601 119.579 120.200 -0.035 0.000 2.038 248 E HA -0.223 4.158 4.350 0.051 0.000 0.195 248 E C 1.865 178.313 176.600 -0.254 0.000 1.000 248 E CA 1.396 57.693 56.400 -0.172 0.000 0.803 248 E CB -0.177 29.369 29.700 -0.257 0.000 0.750 248 E HN 0.392 nan 8.360 nan 0.000 0.448 249 Y N 0.023 120.296 120.300 -0.046 0.000 2.293 249 Y HA -0.081 4.499 4.550 0.050 0.000 0.291 249 Y C 2.257 178.174 175.900 0.028 0.000 1.137 249 Y CA 1.008 59.103 58.100 -0.009 0.000 1.202 249 Y CB -0.293 38.263 38.460 0.160 0.000 0.990 249 Y HN 0.177 nan 8.280 nan 0.000 0.537 250 A N -0.881 122.037 122.820 0.162 0.000 1.933 250 A HA -0.178 4.172 4.320 0.051 0.000 0.218 250 A C 2.396 179.976 177.584 -0.007 0.000 1.175 250 A CA 1.988 54.084 52.037 0.098 0.000 0.628 250 A CB -0.903 18.150 19.000 0.088 0.000 0.814 250 A HN 0.362 nan 8.150 nan 0.000 0.444 251 S N -0.333 115.332 115.700 -0.057 0.000 2.402 251 S HA -0.121 4.379 4.470 0.051 0.000 0.229 251 S C 1.897 176.419 174.600 -0.131 0.000 1.021 251 S CA 1.514 59.651 58.200 -0.104 0.000 0.974 251 S CB -0.187 62.946 63.200 -0.112 0.000 0.800 251 S HN 0.635 nan 8.310 nan 0.000 0.484 252 K N 0.725 120.993 120.400 -0.220 0.000 2.057 252 K HA -0.043 4.308 4.320 0.051 0.000 0.207 252 K C 1.998 178.577 176.600 -0.034 0.000 1.049 252 K CA 1.187 57.242 56.287 -0.387 0.000 0.931 252 K CB -0.322 31.606 32.500 -0.953 0.000 0.714 252 K HN 0.168 nan 8.250 nan 0.000 0.440 253 V N 1.692 121.715 119.914 0.181 0.000 2.307 253 V HA -0.222 3.929 4.120 0.051 0.000 0.245 253 V C 2.138 178.345 176.094 0.188 0.000 1.045 253 V CA 1.593 64.098 62.300 0.341 0.000 1.024 253 V CB -0.387 31.593 31.823 0.262 0.000 0.651 253 V HN 0.272 nan 8.190 nan 0.000 0.449 254 I N 1.026 121.607 120.570 0.017 0.000 2.454 254 I HA -0.147 4.054 4.170 0.051 0.000 0.254 254 I C 2.312 178.453 176.117 0.041 0.000 1.156 254 I CA 1.590 62.848 61.300 -0.070 0.000 1.433 254 I CB -0.635 37.187 38.000 -0.296 0.000 1.082 254 I HN 0.424 nan 8.210 nan 0.000 0.432 255 G N 0.231 109.059 108.800 0.046 0.000 2.920 255 G HA2 -0.041 3.949 3.960 0.051 0.000 0.208 255 G HA3 -0.041 3.949 3.960 0.051 0.000 0.208 255 G C 0.826 175.803 174.900 0.128 0.000 1.159 255 G CA 0.419 45.554 45.100 0.059 0.000 0.784 255 G HN 0.463 nan 8.290 nan 0.000 0.535 256 S N -0.519 115.314 115.700 0.221 0.000 2.652 256 S HA 0.578 5.079 4.470 0.051 0.000 0.267 256 S C 1.793 176.510 174.600 0.196 0.000 1.201 256 S CA 0.246 58.616 58.200 0.282 0.000 0.996 256 S CB 1.364 64.845 63.200 0.469 0.000 1.054 256 S HN 0.374 nan 8.310 nan 0.000 0.561 257 A N -0.719 122.170 122.820 0.115 0.000 2.121 257 A HA 0.144 4.495 4.320 0.051 0.000 0.218 257 A C 0.379 177.948 177.584 -0.024 0.000 1.154 257 A CA 0.554 52.589 52.037 -0.002 0.000 0.679 257 A CB -1.074 17.863 19.000 -0.105 0.000 0.795 257 A HN 0.716 nan 8.150 nan 0.000 0.458 258 Y N 0.613 120.979 120.300 0.110 0.000 2.480 258 Y HA 0.309 4.887 4.550 0.047 0.000 0.338 258 Y C 0.744 176.717 175.900 0.122 0.000 1.220 258 Y CA 0.564 58.733 58.100 0.115 0.000 1.430 258 Y CB 0.604 39.146 38.460 0.137 0.000 1.311 258 Y HN 0.065 nan 8.280 nan 0.000 0.575 259 K N 2.391 122.957 120.400 0.277 0.000 2.509 259 K HA 0.447 4.797 4.320 0.051 0.000 0.266 259 K C -1.271 175.445 176.600 0.193 0.000 0.987 259 K CA -0.953 55.459 56.287 0.208 0.000 0.868 259 K CB 2.118 34.694 32.500 0.126 0.000 1.421 259 K HN 0.539 nan 8.250 nan 0.000 0.444 260 L N 1.125 122.444 121.223 0.161 0.000 2.380 260 L HA 0.200 4.571 4.340 0.051 0.000 0.273 260 L C 0.719 177.626 176.870 0.061 0.000 1.138 260 L CA -0.693 54.214 54.840 0.111 0.000 0.832 260 L CB 0.899 42.996 42.059 0.063 0.000 1.124 260 L HN 0.574 nan 8.230 nan 0.000 0.454 261 C N 2.828 122.150 119.300 0.037 0.000 2.634 261 C HA 0.046 4.537 4.460 0.051 0.000 0.418 261 C C 1.998 176.995 174.990 0.011 0.000 1.373 261 C CA 0.038 59.058 59.018 0.003 0.000 1.756 261 C CB 0.184 27.893 27.740 -0.052 0.000 2.589 261 C HN 0.990 nan 8.230 nan 0.000 0.602 262 T N 1.265 115.823 114.554 0.006 0.000 3.085 262 T HA -0.013 4.367 4.350 0.051 0.000 0.263 262 T C 0.511 175.223 174.700 0.020 0.000 1.127 262 T CA 0.659 62.766 62.100 0.011 0.000 1.103 262 T CB -0.307 68.564 68.868 0.004 0.000 0.921 262 T HN 0.773 nan 8.240 nan 0.000 0.510 263 N N 0.057 118.769 118.700 0.020 0.000 2.576 263 N HA 0.143 4.913 4.740 0.051 0.000 0.269 263 N C -0.045 175.501 175.510 0.059 0.000 1.058 263 N CA -0.693 52.381 53.050 0.041 0.000 0.860 263 N CB 1.152 39.649 38.487 0.016 0.000 1.249 263 N HN 0.171 nan 8.380 nan 0.000 0.525 264 Y N 3.670 123.958 120.300 -0.020 0.000 2.102 264 Y HA -0.342 4.240 4.550 0.054 0.000 0.280 264 Y C 2.369 178.284 175.900 0.025 0.000 1.178 264 Y CA 2.932 61.032 58.100 0.000 0.000 1.146 264 Y CB -0.081 38.405 38.460 0.043 0.000 0.968 264 Y HN 0.655 nan 8.280 nan 0.000 0.504 265 S N -0.374 115.445 115.700 0.198 0.000 2.400 265 S HA -0.266 4.234 4.470 0.051 0.000 0.232 265 S C 1.674 176.257 174.600 -0.028 0.000 1.025 265 S CA 1.584 59.863 58.200 0.133 0.000 0.993 265 S CB -0.689 62.594 63.200 0.139 0.000 0.808 265 S HN 0.712 nan 8.310 nan 0.000 0.478 266 E N 1.114 121.264 120.200 -0.085 0.000 2.265 266 E HA -0.007 4.374 4.350 0.051 0.000 0.196 266 E C 1.825 178.263 176.600 -0.270 0.000 0.996 266 E CA 0.971 57.298 56.400 -0.122 0.000 0.832 266 E CB -0.431 29.220 29.700 -0.083 0.000 0.756 266 E HN 0.573 nan 8.360 nan 0.000 0.491 267 L N -0.379 120.511 121.223 -0.555 0.000 2.275 267 L HA -0.116 4.254 4.340 0.051 0.000 0.215 267 L C 0.885 177.098 176.870 -1.095 0.000 1.119 267 L CA 0.778 55.066 54.840 -0.920 0.000 0.790 267 L CB 0.015 41.187 42.059 -1.478 0.000 0.919 267 L HN 0.120 nan 8.230 nan 0.000 0.443 268 F N -1.385 118.381 119.950 -0.306 0.000 2.791 268 F HA 0.359 4.896 4.527 0.017 0.000 0.308 268 F C 0.439 176.197 175.800 -0.070 0.000 1.138 268 F CA -0.298 57.510 58.000 -0.321 0.000 1.294 268 F CB -0.320 38.215 39.000 -0.775 0.000 0.975 268 F HN -0.121 nan 8.300 nan 0.000 0.512 269 M N -0.551 119.072 119.600 0.039 0.000 2.706 269 M HA 0.529 5.039 4.480 0.051 0.000 0.304 269 M C 1.490 177.841 176.300 0.085 0.000 1.217 269 M CA -0.603 54.750 55.300 0.088 0.000 0.922 269 M CB 1.589 34.224 32.600 0.058 0.000 1.637 269 M HN 0.090 nan 8.290 nan 0.000 0.492 270 A N 0.472 123.342 122.820 0.084 0.000 2.076 270 A HA -0.145 4.206 4.320 0.051 0.000 0.220 270 A C 0.990 178.601 177.584 0.045 0.000 1.160 270 A CA 1.935 54.008 52.037 0.060 0.000 0.653 270 A CB -0.726 18.291 19.000 0.029 0.000 0.801 270 A HN 0.882 nan 8.150 nan 0.000 0.455 271 D N -0.465 119.953 120.400 0.031 0.000 2.525 271 D HA -0.022 4.648 4.640 0.051 0.000 0.229 271 D C 0.316 176.609 176.300 -0.012 0.000 1.202 271 D CA 0.076 54.081 54.000 0.008 0.000 0.828 271 D CB -0.983 39.817 40.800 -0.001 0.000 1.008 271 D HN 0.448 nan 8.370 nan 0.000 0.493 272 N N 0.993 119.698 118.700 0.008 0.000 2.571 272 N HA -0.159 4.612 4.740 0.051 0.000 0.189 272 N C 0.435 175.952 175.510 0.012 0.000 1.154 272 N CA 0.537 53.584 53.050 -0.005 0.000 0.907 272 N CB -0.253 38.231 38.487 -0.004 0.000 0.977 272 N HN 0.289 nan 8.380 nan 0.000 0.449 273 D N -1.020 119.379 120.400 -0.001 0.000 2.395 273 D HA 0.066 4.736 4.640 0.051 0.000 0.213 273 D C 0.535 176.677 176.300 -0.264 0.000 1.110 273 D CA -0.006 53.949 54.000 -0.076 0.000 0.835 273 D CB 0.002 40.899 40.800 0.163 0.000 0.965 273 D HN 0.408 nan 8.370 nan 0.000 0.505 274 E N -0.686 119.402 120.200 -0.187 0.000 2.505 274 E HA 0.039 4.419 4.350 0.051 0.000 0.212 274 E C -0.046 176.464 176.600 -0.150 0.000 0.825 274 E CA -0.325 55.975 56.400 -0.167 0.000 1.333 274 E CB 0.269 29.916 29.700 -0.089 0.000 1.319 274 E HN -0.034 nan 8.360 nan 0.000 0.658 275 N N 2.106 120.731 118.700 -0.125 0.000 2.399 275 N HA -0.050 4.720 4.740 0.051 0.000 0.259 275 N C 0.646 176.086 175.510 -0.117 0.000 1.160 275 N CA 0.246 53.237 53.050 -0.098 0.000 0.946 275 N CB 1.167 39.612 38.487 -0.070 0.000 1.156 275 N HN -0.049 nan 8.380 nan 0.000 0.489 276 E N 3.623 123.759 120.200 -0.107 0.000 2.160 276 E HA -0.246 4.135 4.350 0.051 0.000 0.195 276 E C 1.141 177.702 176.600 -0.065 0.000 0.991 276 E CA 1.353 57.693 56.400 -0.101 0.000 0.810 276 E CB -0.175 29.477 29.700 -0.081 0.000 0.742 276 E HN 0.691 nan 8.360 nan 0.000 0.466 277 N N -0.281 118.388 118.700 -0.053 0.000 2.149 277 N HA -0.144 4.626 4.740 0.051 0.000 0.188 277 N C 1.409 176.897 175.510 -0.038 0.000 1.019 277 N CA 1.787 54.816 53.050 -0.036 0.000 0.857 277 N CB -0.401 38.066 38.487 -0.035 0.000 0.997 277 N HN 0.286 nan 8.380 nan 0.000 0.426 278 A N 0.037 122.820 122.820 -0.061 0.000 1.903 278 A HA 0.085 4.436 4.320 0.051 0.000 0.213 278 A C 2.270 179.849 177.584 -0.009 0.000 1.185 278 A CA 0.830 52.825 52.037 -0.071 0.000 0.628 278 A CB -0.390 18.545 19.000 -0.108 0.000 0.830 278 A HN 0.305 nan 8.150 nan 0.000 0.446 279 M N 0.466 120.043 119.600 -0.039 0.000 2.149 279 M HA -0.263 4.247 4.480 0.051 0.000 0.261 279 M C 2.362 178.746 176.300 0.140 0.000 1.064 279 M CA 1.932 57.230 55.300 -0.004 0.000 1.102 279 M CB -0.538 31.884 32.600 -0.297 0.000 1.369 279 M HN 0.721 nan 8.290 nan 0.000 0.408 280 Q N 0.449 120.295 119.800 0.077 0.000 2.364 280 Q HA -0.217 4.153 4.340 0.051 0.000 0.209 280 Q C 1.528 177.710 176.000 0.303 0.000 0.977 280 Q CA 1.740 57.616 55.803 0.122 0.000 0.885 280 Q CB -0.327 28.445 28.738 0.056 0.000 0.941 280 Q HN 0.682 nan 8.270 nan 0.000 0.464 281 E N 0.732 121.089 120.200 0.262 0.000 2.413 281 E HA 0.138 4.518 4.350 0.051 0.000 0.203 281 E C 0.031 176.768 176.600 0.228 0.000 0.957 281 E CA -0.264 56.292 56.400 0.260 0.000 0.950 281 E CB 0.440 30.216 29.700 0.127 0.000 0.957 281 E HN 0.389 nan 8.360 nan 0.000 0.497 282 I N 2.644 123.375 120.570 0.269 0.000 2.311 282 I HA 0.058 4.259 4.170 0.051 0.000 0.297 282 I C 0.983 177.226 176.117 0.209 0.000 1.131 282 I CA -0.067 61.370 61.300 0.229 0.000 1.289 282 I CB 0.648 38.818 38.000 0.284 0.000 1.446 282 I HN 0.208 nan 8.210 nan 0.000 0.524 283 I N 5.551 126.093 120.570 -0.046 0.000 2.439 283 I HA -0.109 4.091 4.170 0.051 0.000 0.251 283 I C 0.508 176.583 176.117 -0.070 0.000 1.139 283 I CA 1.178 62.315 61.300 -0.272 0.000 1.438 283 I CB 0.132 37.920 38.000 -0.353 0.000 1.085 283 I HN 0.426 nan 8.210 nan 0.000 0.427 284 L N 2.701 123.915 121.223 -0.015 0.000 2.568 284 L HA 0.498 4.869 4.340 0.051 0.000 0.262 284 L C -2.938 173.882 176.870 -0.083 0.000 0.980 284 L CA -1.705 53.048 54.840 -0.145 0.000 0.882 284 L CB 1.588 43.416 42.059 -0.385 0.000 1.198 284 L HN -0.254 nan 8.230 nan 0.000 0.425 285 P HA 0.403 nan 4.420 nan 0.000 0.292 285 P C -0.693 176.535 177.300 -0.120 0.000 1.283 285 P CA -0.389 62.607 63.100 -0.173 0.000 0.835 285 P CB 1.984 33.411 31.700 -0.455 0.000 1.017 286 I N 3.911 124.479 120.570 -0.003 0.000 2.306 286 I HA 0.227 4.427 4.170 0.051 0.000 0.288 286 I C 0.981 177.094 176.117 -0.007 0.000 1.036 286 I CA -0.813 60.495 61.300 0.014 0.000 1.221 286 I CB 0.532 38.567 38.000 0.058 0.000 1.385 286 I HN 0.081 nan 8.210 nan 0.000 0.472 287 R N 6.082 126.563 120.500 -0.030 0.000 2.522 287 R HA 0.229 4.599 4.340 0.051 0.000 0.284 287 R C -0.331 175.975 176.300 0.009 0.000 1.032 287 R CA -0.022 56.078 56.100 -0.001 0.000 1.049 287 R CB 0.417 30.707 30.300 -0.018 0.000 0.956 287 R HN 0.536 nan 8.270 nan 0.000 0.422 288 Q N 1.247 121.062 119.800 0.025 0.000 2.389 288 Q HA 0.358 4.729 4.340 0.051 0.000 0.277 288 Q C -1.188 174.829 176.000 0.029 0.000 1.082 288 Q CA -0.718 55.094 55.803 0.014 0.000 0.810 288 Q CB 3.194 31.931 28.738 -0.001 0.000 1.374 288 Q HN 0.391 nan 8.270 nan 0.000 0.422 289 D N -0.218 120.196 120.400 0.023 0.000 2.763 289 D HA 0.301 4.972 4.640 0.051 0.000 0.235 289 D C 0.790 177.115 176.300 0.042 0.000 1.334 289 D CA -0.251 53.771 54.000 0.036 0.000 0.950 289 D CB 1.717 42.536 40.800 0.032 0.000 1.433 289 D HN 0.621 nan 8.370 nan 0.000 0.580 290 G N 1.950 110.792 108.800 0.070 0.000 2.574 290 G HA2 -0.264 3.726 3.960 0.051 0.000 0.220 290 G HA3 -0.264 3.726 3.960 0.051 0.000 0.220 290 G C 1.514 176.472 174.900 0.096 0.000 1.173 290 G CA 1.831 46.997 45.100 0.109 0.000 0.772 290 G HN 0.615 nan 8.290 nan 0.000 0.585 291 V N -1.866 118.123 119.914 0.126 0.000 2.809 291 V HA 0.144 4.295 4.120 0.051 0.000 0.256 291 V C 2.227 178.356 176.094 0.059 0.000 1.080 291 V CA 2.213 64.596 62.300 0.138 0.000 1.102 291 V CB -0.305 31.609 31.823 0.153 0.000 0.705 291 V HN 0.373 nan 8.190 nan 0.000 0.475 292 K N 0.339 120.754 120.400 0.026 0.000 2.240 292 K HA 0.123 4.473 4.320 0.051 0.000 0.202 292 K C 2.249 178.828 176.600 -0.035 0.000 1.053 292 K CA 1.157 57.442 56.287 -0.003 0.000 0.973 292 K CB -0.211 32.291 32.500 0.003 0.000 0.924 292 K HN 0.411 nan 8.250 nan 0.000 0.477 293 T N 0.977 115.512 114.554 -0.032 0.000 2.857 293 T HA -0.016 4.365 4.350 0.051 0.000 0.266 293 T C 0.555 175.198 174.700 -0.096 0.000 1.048 293 T CA 0.572 62.648 62.100 -0.041 0.000 1.139 293 T CB -0.091 68.765 68.868 -0.020 0.000 0.874 293 T HN 0.230 nan 8.240 nan 0.000 0.455 294 R N 0.289 120.673 120.500 -0.193 0.000 3.835 294 R HA -0.238 4.132 4.340 0.051 0.000 0.455 294 R C 0.840 176.660 176.300 -0.801 0.000 0.241 294 R CA 1.264 56.977 56.100 -0.645 0.000 1.439 294 R CB -1.395 28.563 30.300 -0.571 0.000 0.987 294 R HN 0.261 nan 8.270 nan 0.000 0.570 295 N N 0.147 118.244 118.700 -1.005 0.000 2.461 295 N HA 0.057 4.828 4.740 0.051 0.000 0.188 295 N C 0.212 175.505 175.510 -0.361 0.000 1.134 295 N CA 0.587 53.304 53.050 -0.555 0.000 0.878 295 N CB 0.223 38.413 38.487 -0.496 0.000 0.972 295 N HN 0.315 nan 8.380 nan 0.000 0.456 296 Y N -1.376 118.819 120.300 -0.176 0.000 2.607 296 Y HA 0.467 5.047 4.550 0.050 0.000 0.266 296 Y C 1.359 177.229 175.900 -0.049 0.000 1.178 296 Y CA -0.572 57.474 58.100 -0.090 0.000 1.226 296 Y CB 0.181 38.572 38.460 -0.114 0.000 1.144 296 Y HN -0.106 nan 8.280 nan 0.000 0.528 297 G N -0.741 108.094 108.800 0.059 0.000 2.531 297 G HA2 0.430 4.421 3.960 0.051 0.000 0.313 297 G HA3 0.430 4.421 3.960 0.051 0.000 0.313 297 G C 1.031 175.949 174.900 0.030 0.000 1.238 297 G CA -0.177 44.944 45.100 0.036 0.000 0.994 297 G HN 0.262 nan 8.290 nan 0.000 0.493 298 G N -0.543 108.241 108.800 -0.026 0.000 2.396 298 G HA2 -0.081 3.909 3.960 0.051 0.000 0.214 298 G HA3 -0.081 3.909 3.960 0.051 0.000 0.214 298 G C 2.032 176.785 174.900 -0.245 0.000 1.166 298 G CA 1.644 46.691 45.100 -0.088 0.000 0.793 298 G HN 0.976 nan 8.290 nan 0.000 0.533 299 S N 0.379 115.901 115.700 -0.297 0.000 2.481 299 S HA -0.062 4.438 4.470 0.051 0.000 0.231 299 S C 2.131 176.577 174.600 -0.257 0.000 0.996 299 S CA 1.719 59.714 58.200 -0.343 0.000 0.942 299 S CB -0.532 62.542 63.200 -0.209 0.000 0.768 299 S HN 0.232 nan 8.310 nan 0.000 0.520 300 T N 1.256 115.714 114.554 -0.161 0.000 2.746 300 T HA -0.115 4.266 4.350 0.051 0.000 0.267 300 T C 1.426 175.871 174.700 -0.425 0.000 1.039 300 T CA 1.633 63.623 62.100 -0.183 0.000 1.142 300 T CB -0.587 68.274 68.868 -0.012 0.000 0.866 300 T HN 0.595 nan 8.240 nan 0.000 0.444 301 Y N 1.922 121.985 120.300 -0.395 0.000 2.163 301 Y HA 0.057 4.641 4.550 0.056 0.000 0.288 301 Y C 1.965 177.593 175.900 -0.454 0.000 1.136 301 Y CA 0.646 58.512 58.100 -0.391 0.000 1.147 301 Y CB -0.787 37.639 38.460 -0.056 0.000 0.987 301 Y HN 0.128 nan 8.280 nan 0.000 0.509 302 L N -1.195 119.640 121.223 -0.646 0.000 2.083 302 L HA -0.212 4.158 4.340 0.051 0.000 0.209 302 L C 2.226 178.819 176.870 -0.462 0.000 1.083 302 L CA 1.212 55.553 54.840 -0.832 0.000 0.752 302 L CB -0.660 40.617 42.059 -1.303 0.000 0.899 302 L HN 0.121 nan 8.230 nan 0.000 0.433 303 V N -1.750 117.950 119.914 -0.356 0.000 2.403 303 V HA -0.172 3.978 4.120 0.051 0.000 0.239 303 V C 2.427 178.338 176.094 -0.305 0.000 1.041 303 V CA 1.296 63.476 62.300 -0.200 0.000 1.051 303 V CB -0.031 31.713 31.823 -0.132 0.000 0.704 303 V HN 0.468 nan 8.190 nan 0.000 0.472 304 C N 1.295 120.264 119.300 -0.552 0.000 2.425 304 C HA -0.022 4.468 4.460 0.051 0.000 0.277 304 C C 2.886 177.458 174.990 -0.696 0.000 1.280 304 C CA 0.763 59.304 59.018 -0.795 0.000 1.744 304 C CB -1.652 25.181 27.740 -1.511 0.000 1.989 304 C HN 0.694 nan 8.230 nan 0.000 0.491 305 G N 0.525 108.947 108.800 -0.629 0.000 2.470 305 G HA2 -0.162 3.829 3.960 0.051 0.000 0.220 305 G HA3 -0.162 3.829 3.960 0.051 0.000 0.220 305 G C 1.525 176.400 174.900 -0.040 0.000 1.121 305 G CA 1.707 46.744 45.100 -0.105 0.000 0.766 305 G HN 0.636 nan 8.290 nan 0.000 0.553 306 T N -2.476 112.040 114.554 -0.063 0.000 3.105 306 T HA 0.421 4.802 4.350 0.051 0.000 0.253 306 T C 0.774 175.615 174.700 0.235 0.000 1.047 306 T CA -0.508 61.690 62.100 0.163 0.000 0.944 306 T CB 0.566 69.527 68.868 0.155 0.000 1.016 306 T HN -0.036 nan 8.240 nan 0.000 0.544 307 R N 0.470 120.972 120.500 0.004 0.000 2.873 307 R HA 0.853 5.223 4.340 0.051 0.000 0.264 307 R C -1.281 174.877 176.300 -0.236 0.000 1.026 307 R CA -0.999 55.093 56.100 -0.014 0.000 1.002 307 R CB 1.747 32.030 30.300 -0.029 0.000 1.174 307 R HN 0.145 nan 8.270 nan 0.000 0.488 308 V N 0.031 119.863 119.914 -0.136 0.000 2.971 308 V HA 0.637 4.788 4.120 0.051 0.000 0.309 308 V C -0.732 175.358 176.094 -0.006 0.000 1.130 308 V CA -0.877 61.327 62.300 -0.160 0.000 0.964 308 V CB 2.163 33.846 31.823 -0.232 0.000 1.029 308 V HN 0.966 nan 8.190 nan 0.000 0.427 309 A N 3.385 126.207 122.820 0.003 0.000 2.565 309 A HA 0.511 4.861 4.320 0.051 0.000 0.237 309 A C 1.518 179.130 177.584 0.047 0.000 1.053 309 A CA 1.092 53.143 52.037 0.023 0.000 0.755 309 A CB -0.409 18.604 19.000 0.022 0.000 0.980 309 A HN 2.633 nan 8.150 nan 0.000 0.506 310 G N 1.053 109.877 108.800 0.041 0.000 2.259 310 G HA2 -0.206 3.784 3.960 0.051 0.000 0.217 310 G HA3 -0.206 3.784 3.960 0.051 0.000 0.217 310 G C 0.363 175.298 174.900 0.059 0.000 1.001 310 G CA 0.213 45.343 45.100 0.051 0.000 0.627 310 G HN 0.762 nan 8.290 nan 0.000 0.501 311 M N 3.360 122.993 119.600 0.054 0.000 2.238 311 M HA 0.334 4.844 4.480 0.051 0.000 0.347 311 M C -1.693 174.565 176.300 -0.069 0.000 1.173 311 M CA -1.278 54.014 55.300 -0.015 0.000 1.147 311 M CB 0.624 33.212 32.600 -0.021 0.000 1.547 311 M HN 0.099 nan 8.290 nan 0.000 0.455 312 P HA 0.103 nan 4.420 nan 0.000 0.275 312 P C -1.012 176.231 177.300 -0.095 0.000 1.228 312 P CA -0.091 62.948 63.100 -0.101 0.000 0.786 312 P CB 0.499 32.133 31.700 -0.109 0.000 0.927 313 R N 1.238 121.722 120.500 -0.027 0.000 3.127 313 R HA -0.190 4.180 4.340 0.051 0.000 0.247 313 R C 1.310 177.743 176.300 0.221 0.000 0.896 313 R CA 0.185 56.319 56.100 0.056 0.000 0.624 313 R CB -1.929 28.235 30.300 -0.226 0.000 1.154 313 R HN 0.551 nan 8.270 nan 0.000 0.474 314 M N -0.674 119.020 119.600 0.157 0.000 2.229 314 M HA -0.068 4.442 4.480 0.051 0.000 0.264 314 M C 1.921 178.272 176.300 0.085 0.000 1.063 314 M CA 1.954 57.309 55.300 0.092 0.000 1.114 314 M CB 0.151 32.768 32.600 0.028 0.000 1.387 314 M HN 0.773 nan 8.290 nan 0.000 0.420 315 G N 0.499 109.328 108.800 0.048 0.000 2.184 315 G HA2 -0.247 3.743 3.960 0.051 0.000 0.264 315 G HA3 -0.247 3.743 3.960 0.051 0.000 0.264 315 G C 0.341 175.107 174.900 -0.224 0.000 0.975 315 G CA 0.577 45.467 45.100 -0.349 0.000 0.642 315 G HN 0.521 nan 8.290 nan 0.000 0.536 316 T N -2.038 112.447 114.554 -0.116 0.000 2.840 316 T HA 0.564 4.945 4.350 0.051 0.000 0.317 316 T C 1.259 175.919 174.700 -0.067 0.000 1.401 316 T CA 1.074 63.111 62.100 -0.105 0.000 1.028 316 T CB 0.944 69.740 68.868 -0.121 0.000 1.317 316 T HN 0.920 nan 8.240 nan 0.000 0.495 317 T N 0.378 114.893 114.554 -0.066 0.000 3.100 317 T HA 0.220 4.601 4.350 0.051 0.000 0.253 317 T C 0.563 175.256 174.700 -0.011 0.000 1.118 317 T CA 0.265 62.341 62.100 -0.040 0.000 1.058 317 T CB -0.234 68.603 68.868 -0.052 0.000 0.953 317 T HN 0.426 nan 8.240 nan 0.000 0.515 318 N N 1.177 119.875 118.700 -0.004 0.000 2.682 318 N HA 0.437 5.208 4.740 0.051 0.000 0.252 318 N C -0.478 175.066 175.510 0.057 0.000 1.081 318 N CA -0.477 52.616 53.050 0.072 0.000 0.844 318 N CB 1.058 39.647 38.487 0.170 0.000 1.167 318 N HN 0.322 nan 8.380 nan 0.000 0.523 319 G N 1.845 110.667 108.800 0.037 0.000 2.356 319 G HA2 0.144 4.134 3.960 0.051 0.000 0.300 319 G HA3 0.144 4.134 3.960 0.051 0.000 0.300 319 G C 0.385 175.356 174.900 0.118 0.000 1.107 319 G CA -0.438 44.650 45.100 -0.020 0.000 0.960 319 G HN 0.593 nan 8.290 nan 0.000 0.418 320 W N 2.484 123.731 121.300 -0.089 0.000 2.519 320 W HA 0.068 4.766 4.660 0.064 0.000 0.266 320 W C 1.780 178.239 176.519 -0.101 0.000 1.253 320 W CA 0.037 57.344 57.345 -0.064 0.000 1.274 320 W CB -1.216 28.240 29.460 -0.008 0.000 1.114 320 W HN 0.925 nan 8.180 nan 0.000 0.596 324 F N 2.608 122.587 119.950 0.047 0.000 2.675 324 F HA 0.998 5.554 4.527 0.048 0.000 0.324 324 F C -0.144 175.669 175.800 0.022 0.000 1.106 324 F CA -1.227 56.732 58.000 -0.068 0.000 0.970 324 F CB 0.844 39.602 39.000 -0.404 0.000 1.385 324 F HN 0.732 nan 8.300 nan 0.000 0.489 325 A N 1.729 124.752 122.820 0.339 0.000 2.401 325 A HA 0.542 4.893 4.320 0.051 0.000 0.259 325 A C 0.209 177.979 177.584 0.310 0.000 1.103 325 A CA -0.652 51.533 52.037 0.247 0.000 0.789 325 A CB 0.156 19.270 19.000 0.190 0.000 1.035 325 A HN 0.783 nan 8.150 nan 0.000 0.491 326 R N 1.344 121.966 120.500 0.204 0.000 2.637 326 R HA 0.359 4.730 4.340 0.051 0.000 0.269 326 R C 1.439 177.866 176.300 0.211 0.000 1.089 326 R CA 0.198 56.449 56.100 0.251 0.000 1.177 326 R CB 0.683 31.110 30.300 0.212 0.000 1.091 326 R HN 0.829 nan 8.270 nan 0.000 0.540 327 A N 1.535 124.485 122.820 0.217 0.000 1.978 327 A HA -0.200 4.151 4.320 0.051 0.000 0.220 327 A C 2.108 179.779 177.584 0.146 0.000 1.170 327 A CA 2.035 54.165 52.037 0.154 0.000 0.636 327 A CB -0.643 18.434 19.000 0.129 0.000 0.810 327 A HN 0.830 nan 8.150 nan 0.000 0.448 328 A N -1.179 121.744 122.820 0.171 0.000 1.972 328 A HA -0.084 4.267 4.320 0.051 0.000 0.219 328 A C 2.107 179.762 177.584 0.118 0.000 1.169 328 A CA 2.126 54.272 52.037 0.181 0.000 0.635 328 A CB -0.431 18.723 19.000 0.257 0.000 0.810 328 A HN 0.573 nan 8.150 nan 0.000 0.446 329 M N -0.218 119.435 119.600 0.088 0.000 2.156 329 M HA -0.040 4.470 4.480 0.051 0.000 0.264 329 M C 1.832 178.172 176.300 0.066 0.000 1.067 329 M CA 1.718 57.041 55.300 0.038 0.000 1.131 329 M CB -0.552 32.078 32.600 0.050 0.000 1.368 329 M HN 0.091 nan 8.290 nan 0.000 0.416 330 V N 0.183 120.178 119.914 0.135 0.000 2.407 330 V HA -0.276 3.874 4.120 0.051 0.000 0.248 330 V C 2.365 178.618 176.094 0.265 0.000 1.055 330 V CA 2.083 64.518 62.300 0.225 0.000 1.049 330 V CB -1.071 30.845 31.823 0.155 0.000 0.662 330 V HN 0.629 nan 8.190 nan 0.000 0.455 331 Q N -0.300 119.596 119.800 0.160 0.000 2.364 331 Q HA -0.176 4.195 4.340 0.051 0.000 0.207 331 Q C 2.068 178.087 176.000 0.032 0.000 0.970 331 Q CA 0.825 56.708 55.803 0.134 0.000 0.888 331 Q CB 0.083 28.884 28.738 0.105 0.000 0.951 331 Q HN 0.476 nan 8.270 nan 0.000 0.469 332 K N -0.541 119.810 120.400 -0.081 0.000 2.283 332 K HA -0.107 4.244 4.320 0.051 0.000 0.202 332 K C 1.188 177.497 176.600 -0.485 0.000 1.048 332 K CA 1.030 57.123 56.287 -0.323 0.000 0.948 332 K CB 0.029 32.233 32.500 -0.494 0.000 0.742 332 K HN 0.305 nan 8.250 nan 0.000 0.458 333 F N -1.271 118.617 119.950 -0.104 0.000 2.678 333 F HA 0.176 4.737 4.527 0.057 0.000 0.291 333 F C 0.272 175.735 175.800 -0.561 0.000 1.123 333 F CA -0.223 57.586 58.000 -0.319 0.000 1.395 333 F CB 0.474 39.275 39.000 -0.331 0.000 1.121 333 F HN -0.219 nan 8.300 nan 0.000 0.592 334 F N 0.086 120.099 119.950 0.104 0.000 2.676 334 F HA 0.207 4.763 4.527 0.047 0.000 0.371 334 F C 1.260 177.072 175.800 0.020 0.000 1.141 334 F CA -1.089 56.944 58.000 0.055 0.000 1.133 334 F CB 0.835 39.867 39.000 0.054 0.000 1.376 334 F HN -0.180 nan 8.300 nan 0.000 0.491 335 S N 0.591 116.354 115.700 0.106 0.000 2.387 335 S HA -0.217 4.284 4.470 0.051 0.000 0.230 335 S C 0.806 175.457 174.600 0.086 0.000 1.035 335 S CA 1.218 59.455 58.200 0.062 0.000 1.014 335 S CB -0.253 62.957 63.200 0.016 0.000 0.836 335 S HN 0.512 nan 8.310 nan 0.000 0.466 336 N N 0.982 119.750 118.700 0.114 0.000 2.501 336 N HA 0.333 5.104 4.740 0.051 0.000 0.245 336 N C 0.444 176.019 175.510 0.108 0.000 0.974 336 N CA -0.448 52.655 53.050 0.089 0.000 0.941 336 N CB 0.649 39.178 38.487 0.071 0.000 1.122 336 N HN 0.274 nan 8.380 nan 0.000 0.507 337 L N 2.104 123.370 121.223 0.071 0.000 2.349 337 L HA -0.091 4.280 4.340 0.051 0.000 0.220 337 L C 1.494 178.341 176.870 -0.038 0.000 1.130 337 L CA 0.957 55.811 54.840 0.023 0.000 0.791 337 L CB -0.063 42.006 42.059 0.016 0.000 0.918 337 L HN 0.585 nan 8.230 nan 0.000 0.444 338 E N -0.180 120.014 120.200 -0.011 0.000 2.418 338 E HA -0.147 4.234 4.350 0.051 0.000 0.197 338 E C 0.830 177.406 176.600 -0.040 0.000 1.026 338 E CA 0.486 56.869 56.400 -0.029 0.000 0.862 338 E CB 0.054 29.748 29.700 -0.008 0.000 0.799 338 E HN 0.520 nan 8.360 nan 0.000 0.518 339 D N 0.475 120.866 120.400 -0.015 0.000 2.350 339 D HA 0.004 4.674 4.640 0.051 0.000 0.213 339 D C 0.230 176.418 176.300 -0.187 0.000 1.031 339 D CA 0.203 54.213 54.000 0.016 0.000 0.861 339 D CB 0.534 41.451 40.800 0.196 0.000 0.926 339 D HN -0.062 nan 8.370 nan 0.000 0.520 340 V N 2.969 122.607 119.914 -0.459 0.000 2.521 340 V HA 0.084 4.235 4.120 0.051 0.000 0.286 340 V C -2.020 173.814 176.094 -0.433 0.000 1.034 340 V CA -1.236 60.538 62.300 -0.878 0.000 1.045 340 V CB 0.686 32.075 31.823 -0.723 0.000 0.974 340 V HN -0.104 nan 8.190 nan 0.000 0.480 341 P HA 0.188 nan 4.420 nan 0.000 0.262 341 P C -0.415 176.784 177.300 -0.168 0.000 1.199 341 P CA 0.485 63.481 63.100 -0.173 0.000 0.763 341 P CB 0.235 31.872 31.700 -0.105 0.000 0.790 342 M N 2.718 122.244 119.600 -0.122 0.000 2.531 342 M HA 0.292 4.803 4.480 0.051 0.000 0.286 342 M C -0.714 175.539 176.300 -0.077 0.000 1.232 342 M CA -1.099 54.132 55.300 -0.115 0.000 0.877 342 M CB 1.962 34.490 32.600 -0.119 0.000 1.726 342 M HN 0.105 nan 8.290 nan 0.000 0.463 343 L N 4.249 125.422 121.223 -0.082 0.000 2.367 343 L HA 0.437 4.807 4.340 0.051 0.000 0.275 343 L C -2.183 174.641 176.870 -0.077 0.000 1.129 343 L CA -0.644 54.146 54.840 -0.083 0.000 0.839 343 L CB 0.329 42.335 42.059 -0.089 0.000 1.133 343 L HN 0.396 nan 8.230 nan 0.000 0.453 344 P HA 0.131 nan 4.420 nan 0.000 0.269 344 P C -0.078 177.193 177.300 -0.048 0.000 1.209 344 P CA 0.094 63.166 63.100 -0.047 0.000 0.776 344 P CB 0.849 32.532 31.700 -0.028 0.000 0.876 345 A N 2.793 125.591 122.820 -0.037 0.000 1.972 345 A HA -0.186 4.165 4.320 0.051 0.000 0.219 345 A C 1.537 179.107 177.584 -0.023 0.000 1.169 345 A CA 1.895 53.914 52.037 -0.031 0.000 0.635 345 A CB -1.081 17.904 19.000 -0.025 0.000 0.810 345 A HN 0.669 nan 8.150 nan 0.000 0.446 346 D N -0.722 119.667 120.400 -0.018 0.000 2.363 346 D HA 0.053 4.724 4.640 0.051 0.000 0.226 346 D C 0.180 176.477 176.300 -0.005 0.000 1.020 346 D CA 0.247 54.242 54.000 -0.009 0.000 0.892 346 D CB -0.513 40.285 40.800 -0.004 0.000 0.900 346 D HN 0.142 nan 8.370 nan 0.000 0.531 347 V N 1.354 121.256 119.914 -0.020 0.000 2.364 347 V HA 0.152 4.302 4.120 0.051 0.000 0.272 347 V C 0.519 176.612 176.094 -0.002 0.000 1.036 347 V CA -0.770 61.518 62.300 -0.020 0.000 0.880 347 V CB 1.103 32.862 31.823 -0.107 0.000 0.991 347 V HN 0.040 nan 8.190 nan 0.000 0.460 348 E N 4.242 124.462 120.200 0.033 0.000 2.374 348 E HA 0.416 4.796 4.350 0.051 0.000 0.260 348 E C -0.717 175.917 176.600 0.056 0.000 1.101 348 E CA -0.397 56.022 56.400 0.032 0.000 0.907 348 E CB 1.545 31.265 29.700 0.033 0.000 1.014 348 E HN 0.525 nan 8.360 nan 0.000 0.427 349 I N 3.479 124.038 120.570 -0.018 0.000 2.328 349 I HA 0.214 4.414 4.170 0.051 0.000 0.287 349 I C -2.082 173.967 176.117 -0.113 0.000 1.012 349 I CA -2.169 59.053 61.300 -0.130 0.000 1.195 349 I CB 0.953 38.850 38.000 -0.172 0.000 1.350 349 I HN 0.202 nan 8.210 nan 0.000 0.464 350 P HA -0.015 nan 4.420 nan 0.000 0.265 350 P C 0.874 178.129 177.300 -0.075 0.000 1.187 350 P CA 0.102 63.168 63.100 -0.057 0.000 0.766 350 P CB 0.494 32.179 31.700 -0.026 0.000 0.820 351 T N -1.053 113.480 114.554 -0.035 0.000 3.107 351 T HA 0.187 4.567 4.350 0.051 0.000 0.249 351 T C 0.403 175.090 174.700 -0.021 0.000 1.096 351 T CA 0.245 62.327 62.100 -0.029 0.000 1.012 351 T CB -0.089 68.771 68.868 -0.013 0.000 0.977 351 T HN 0.292 nan 8.240 nan 0.000 0.527 352 K N -0.356 120.033 120.400 -0.018 0.000 2.508 352 K HA 0.567 4.917 4.320 0.051 0.000 0.260 352 K C 0.307 176.905 176.600 -0.003 0.000 0.949 352 K CA -0.732 55.551 56.287 -0.007 0.000 0.834 352 K CB 1.942 34.445 32.500 0.004 0.000 1.365 352 K HN 0.017 nan 8.250 nan 0.000 0.437 353 G N 1.045 109.848 108.800 0.005 0.000 2.137 353 G HA2 -0.217 3.773 3.960 0.051 0.000 0.237 353 G HA3 -0.217 3.773 3.960 0.051 0.000 0.237 353 G C -0.068 174.840 174.900 0.013 0.000 1.002 353 G CA -0.035 45.076 45.100 0.018 0.000 0.702 353 G HN 0.422 nan 8.290 nan 0.000 0.515 354 L N 0.109 121.326 121.223 -0.010 0.000 3.025 354 L HA 0.320 4.691 4.340 0.051 0.000 0.307 354 L C 0.386 177.252 176.870 -0.007 0.000 1.303 354 L CA -0.489 54.339 54.840 -0.021 0.000 0.817 354 L CB 0.505 42.509 42.059 -0.090 0.000 1.227 354 L HN 0.029 nan 8.230 nan 0.000 0.571 355 D N -0.558 119.846 120.400 0.006 0.000 2.324 355 D HA 0.022 4.693 4.640 0.051 0.000 0.212 355 D C 1.204 177.513 176.300 0.014 0.000 0.984 355 D CA 0.698 54.703 54.000 0.009 0.000 0.885 355 D CB 0.586 41.391 40.800 0.008 0.000 0.996 355 D HN 0.356 nan 8.370 nan 0.000 0.505 356 T N -1.032 113.533 114.554 0.018 0.000 2.934 356 T HA 0.213 4.593 4.350 0.051 0.000 0.283 356 T C 0.728 175.442 174.700 0.024 0.000 1.005 356 T CA -0.687 61.425 62.100 0.020 0.000 1.041 356 T CB 2.187 71.067 68.868 0.020 0.000 1.042 356 T HN -0.361 nan 8.240 nan 0.000 0.505 357 D N 0.717 121.128 120.400 0.018 0.000 2.144 357 D HA -0.060 4.611 4.640 0.051 0.000 0.199 357 D C 1.867 178.183 176.300 0.025 0.000 0.984 357 D CA 1.214 55.222 54.000 0.014 0.000 0.834 357 D CB -0.104 40.693 40.800 -0.006 0.000 0.955 357 D HN 0.701 nan 8.370 nan 0.000 0.465 358 E N 0.721 120.935 120.200 0.024 0.000 2.058 358 E HA -0.169 4.211 4.350 0.051 0.000 0.194 358 E C 2.180 178.812 176.600 0.053 0.000 0.997 358 E CA 0.991 57.409 56.400 0.031 0.000 0.801 358 E CB -0.281 29.433 29.700 0.023 0.000 0.746 358 E HN 0.417 nan 8.360 nan 0.000 0.450 359 Q N -0.088 119.746 119.800 0.056 0.000 2.079 359 Q HA -0.082 4.288 4.340 0.051 0.000 0.200 359 Q C 2.334 178.405 176.000 0.119 0.000 0.974 359 Q CA 1.185 57.036 55.803 0.080 0.000 0.840 359 Q CB -0.188 28.586 28.738 0.060 0.000 0.898 359 Q HN 0.319 nan 8.270 nan 0.000 0.430 360 I N 1.070 121.697 120.570 0.095 0.000 2.179 360 I HA -0.279 3.922 4.170 0.051 0.000 0.242 360 I C 1.648 177.876 176.117 0.185 0.000 1.088 360 I CA 1.070 62.445 61.300 0.126 0.000 1.357 360 I CB -0.318 37.738 38.000 0.093 0.000 1.051 360 I HN 0.146 nan 8.210 nan 0.000 0.409 361 D N 1.096 121.574 120.400 0.130 0.000 2.117 361 D HA -0.152 4.518 4.640 0.051 0.000 0.197 361 D C 2.251 178.628 176.300 0.129 0.000 0.987 361 D CA 1.616 55.689 54.000 0.122 0.000 0.829 361 D CB -0.171 40.667 40.800 0.064 0.000 0.961 361 D HN 0.358 nan 8.370 nan 0.000 0.460 362 A N 0.101 122.993 122.820 0.121 0.000 1.898 362 A HA -0.154 4.196 4.320 0.051 0.000 0.216 362 A C 2.101 179.759 177.584 0.123 0.000 1.181 362 A CA 0.895 52.989 52.037 0.095 0.000 0.620 362 A CB -0.890 18.159 19.000 0.080 0.000 0.819 362 A HN 0.244 nan 8.150 nan 0.000 0.442 363 F N 1.144 121.134 119.950 0.066 0.000 2.113 363 F HA -0.136 4.420 4.527 0.048 0.000 0.297 363 F C 1.785 177.679 175.800 0.157 0.000 1.103 363 F CA 1.954 60.023 58.000 0.115 0.000 1.248 363 F CB -0.141 38.934 39.000 0.126 0.000 0.999 363 F HN 0.220 nan 8.300 nan 0.000 0.475 364 D N 0.461 121.105 120.400 0.407 0.000 2.117 364 D HA -0.167 4.504 4.640 0.051 0.000 0.197 364 D C 2.376 178.751 176.300 0.126 0.000 0.987 364 D CA 1.447 55.620 54.000 0.288 0.000 0.829 364 D CB -0.688 40.276 40.800 0.273 0.000 0.961 364 D HN 0.379 nan 8.370 nan 0.000 0.460 365 A N 0.892 123.757 122.820 0.075 0.000 1.902 365 A HA -0.215 4.136 4.320 0.051 0.000 0.217 365 A C 2.135 179.668 177.584 -0.084 0.000 1.181 365 A CA 1.879 53.919 52.037 0.006 0.000 0.623 365 A CB -0.537 18.466 19.000 0.005 0.000 0.818 365 A HN 0.139 nan 8.150 nan 0.000 0.443 366 E N -0.109 119.980 120.200 -0.185 0.000 2.160 366 E HA -0.191 4.190 4.350 0.051 0.000 0.195 366 E C 1.334 177.608 176.600 -0.543 0.000 0.991 366 E CA 1.492 57.653 56.400 -0.399 0.000 0.810 366 E CB -0.300 29.044 29.700 -0.593 0.000 0.742 366 E HN 0.743 nan 8.360 nan 0.000 0.466 367 H N -1.549 117.409 119.070 -0.188 0.000 2.542 367 H HA 0.301 4.887 4.556 0.050 0.000 0.283 367 H C 0.824 176.108 175.328 -0.074 0.000 1.059 367 H CA 0.471 56.433 56.048 -0.144 0.000 1.162 367 H CB 0.570 30.231 29.762 -0.169 0.000 1.539 367 H HN 0.280 nan 8.280 nan 0.000 0.543 368 G N 2.491 111.294 108.800 0.005 0.000 2.249 368 G HA2 -0.262 3.728 3.960 0.051 0.000 0.273 368 G HA3 -0.262 3.728 3.960 0.051 0.000 0.273 368 G C 0.767 175.681 174.900 0.024 0.000 1.036 368 G CA 0.700 45.806 45.100 0.010 0.000 0.824 368 G HN 0.637 nan 8.290 nan 0.000 0.504 369 I N -3.105 117.493 120.570 0.046 0.000 3.707 369 I HA 0.489 4.690 4.170 0.051 0.000 0.330 369 I C 0.734 176.886 176.117 0.057 0.000 1.572 369 I CA -0.978 60.331 61.300 0.014 0.000 1.104 369 I CB 0.112 38.092 38.000 -0.034 0.000 1.240 369 I HN 0.005 nan 8.210 nan 0.000 0.475 370 R N 0.511 121.077 120.500 0.112 0.000 2.615 370 R HA 0.318 4.689 4.340 0.051 0.000 0.270 370 R C 1.130 177.535 176.300 0.175 0.000 1.081 370 R CA -0.112 56.101 56.100 0.188 0.000 1.154 370 R CB 0.901 31.276 30.300 0.126 0.000 1.063 370 R HN 0.102 nan 8.270 nan 0.000 0.519 371 T N 1.434 116.131 114.554 0.239 0.000 2.803 371 T HA -0.179 4.202 4.350 0.051 0.000 0.269 371 T C 1.481 176.235 174.700 0.090 0.000 1.052 371 T CA 1.882 64.089 62.100 0.178 0.000 1.136 371 T CB -0.122 68.846 68.868 0.166 0.000 0.864 371 T HN 0.706 nan 8.240 nan 0.000 0.467 372 E N 1.044 121.286 120.200 0.070 0.000 2.204 372 E HA -0.150 4.231 4.350 0.051 0.000 0.194 372 E C 1.325 177.949 176.600 0.039 0.000 0.989 372 E CA 1.181 57.605 56.400 0.040 0.000 0.824 372 E CB -0.132 29.584 29.700 0.028 0.000 0.756 372 E HN 0.368 nan 8.360 nan 0.000 0.477 373 D N 0.622 121.053 120.400 0.052 0.000 2.194 373 D HA -0.093 4.578 4.640 0.051 0.000 0.204 373 D C 1.880 178.218 176.300 0.064 0.000 0.964 373 D CA 0.962 54.990 54.000 0.047 0.000 0.846 373 D CB -0.123 40.702 40.800 0.041 0.000 0.962 373 D HN 0.234 nan 8.370 nan 0.000 0.490 374 M N 0.722 120.365 119.600 0.072 0.000 2.086 374 M HA -0.081 4.430 4.480 0.051 0.000 0.261 374 M C 1.897 178.270 176.300 0.122 0.000 1.067 374 M CA 1.272 56.640 55.300 0.113 0.000 1.116 374 M CB -0.317 32.333 32.600 0.084 0.000 1.348 374 M HN -0.102 nan 8.290 nan 0.000 0.407 375 I N -0.416 120.172 120.570 0.030 0.000 2.226 375 I HA -0.313 3.887 4.170 0.051 0.000 0.245 375 I C 2.444 178.549 176.117 -0.021 0.000 1.100 375 I CA 1.475 62.752 61.300 -0.038 0.000 1.374 375 I CB -0.547 37.428 38.000 -0.041 0.000 1.057 375 I HN 0.371 nan 8.210 nan 0.000 0.413 376 K N 1.247 121.655 120.400 0.014 0.000 2.057 376 K HA -0.180 4.171 4.320 0.051 0.000 0.207 376 K C 2.184 178.804 176.600 0.033 0.000 1.049 376 K CA 1.484 57.779 56.287 0.013 0.000 0.931 376 K CB -0.105 32.407 32.500 0.019 0.000 0.714 376 K HN 0.287 nan 8.250 nan 0.000 0.440 377 A N 0.854 123.731 122.820 0.095 0.000 1.930 377 A HA -0.054 4.297 4.320 0.051 0.000 0.217 377 A C 2.254 179.910 177.584 0.120 0.000 1.175 377 A CA 1.738 53.881 52.037 0.176 0.000 0.627 377 A CB -0.660 18.520 19.000 0.300 0.000 0.815 377 A HN 0.470 nan 8.150 nan 0.000 0.443 378 A N -1.537 121.265 122.820 -0.029 0.000 2.067 378 A HA 0.369 4.720 4.320 0.051 0.000 0.217 378 A C 1.903 179.341 177.584 -0.244 0.000 1.156 378 A CA 1.323 53.080 52.037 -0.467 0.000 0.683 378 A CB -1.063 17.592 19.000 -0.575 0.000 0.808 378 A HN 1.931 nan 8.150 nan 0.000 0.455 379 G N -0.728 107.998 108.800 -0.124 0.000 2.273 379 G HA2 -0.193 3.798 3.960 0.051 0.000 0.280 379 G HA3 -0.193 3.798 3.960 0.051 0.000 0.280 379 G C -0.304 174.539 174.900 -0.095 0.000 1.047 379 G CA 0.556 45.603 45.100 -0.088 0.000 0.869 379 G HN 0.690 nan 8.290 nan 0.000 0.502 380 D N -0.955 119.374 120.400 -0.118 0.000 2.861 380 D HA 0.294 4.965 4.640 0.051 0.000 0.216 380 D C 0.540 176.740 176.300 -0.166 0.000 1.323 380 D CA -0.617 53.317 54.000 -0.111 0.000 0.917 380 D CB 0.957 41.741 40.800 -0.027 0.000 1.582 380 D HN -0.123 nan 8.370 nan 0.000 0.576 381 D N 1.856 122.175 120.400 -0.134 0.000 2.265 381 D HA -0.084 4.586 4.640 0.051 0.000 0.208 381 D C 1.549 177.743 176.300 -0.177 0.000 0.977 381 D CA 0.808 54.741 54.000 -0.113 0.000 0.871 381 D CB 0.266 41.038 40.800 -0.048 0.000 0.925 381 D HN 0.405 nan 8.370 nan 0.000 0.485 382 R N 0.225 120.530 120.500 -0.325 0.000 2.299 382 R HA 0.200 4.571 4.340 0.051 0.000 0.197 382 R C 0.993 177.027 176.300 -0.443 0.000 0.971 382 R CA 0.266 56.133 56.100 -0.388 0.000 1.030 382 R CB 0.279 30.328 30.300 -0.418 0.000 0.932 382 R HN -0.055 nan 8.270 nan 0.000 0.477 383 A N 1.650 123.964 122.820 -0.842 0.000 3.029 383 A HA 0.120 4.470 4.320 0.051 0.000 0.251 383 A C 0.244 177.590 177.584 -0.396 0.000 1.749 383 A CA -0.082 51.242 52.037 -1.187 0.000 1.386 383 A CB -0.680 17.708 19.000 -1.020 0.000 1.043 383 A HN 0.218 nan 8.150 nan 0.000 0.638 384 L N 1.535 122.673 121.223 -0.142 0.000 2.437 384 L HA 0.243 4.614 4.340 0.051 0.000 0.243 384 L C -0.351 176.583 176.870 0.107 0.000 1.346 384 L CA 0.223 55.095 54.840 0.052 0.000 1.233 384 L CB -0.712 41.437 42.059 0.150 0.000 1.436 384 L HN 0.481 nan 8.230 nan 0.000 0.416 385 L N 0.245 121.508 121.223 0.067 0.000 2.303 385 L HA 0.547 4.917 4.340 0.051 0.000 0.266 385 L C -1.038 175.950 176.870 0.196 0.000 1.011 385 L CA -1.053 53.861 54.840 0.124 0.000 0.818 385 L CB 1.977 44.080 42.059 0.073 0.000 1.326 385 L HN 0.041 nan 8.230 nan 0.000 0.435 386 Y N 0.004 120.329 120.300 0.041 0.000 2.346 386 Y HA 0.322 4.906 4.550 0.057 0.000 0.332 386 Y C 0.184 176.086 175.900 0.004 0.000 0.985 386 Y CA -0.904 57.217 58.100 0.033 0.000 1.112 386 Y CB 1.964 40.461 38.460 0.062 0.000 1.170 386 Y HN 0.523 nan 8.280 nan 0.000 0.447 387 S N 2.307 117.691 115.700 -0.527 0.000 2.730 387 S HA 0.408 4.908 4.470 0.051 0.000 0.244 387 S C 0.695 174.908 174.600 -0.645 0.000 1.022 387 S CA -0.019 57.898 58.200 -0.471 0.000 1.014 387 S CB -0.091 62.950 63.200 -0.265 0.000 0.963 387 S HN 0.867 nan 8.310 nan 0.000 0.540 388 G N 1.329 109.312 108.800 -1.363 0.000 2.611 388 G HA2 0.360 4.351 3.960 0.051 0.000 0.273 388 G HA3 0.360 4.351 3.960 0.051 0.000 0.273 388 G C 1.028 175.702 174.900 -0.376 0.000 1.305 388 G CA -0.054 44.565 45.100 -0.802 0.000 1.010 388 G HN 0.839 nan 8.290 nan 0.000 0.509 389 V N -2.129 117.768 119.914 -0.028 0.000 3.306 389 V HA 0.282 4.432 4.120 0.051 0.000 0.264 389 V C 1.423 177.557 176.094 0.067 0.000 1.149 389 V CA 0.618 62.902 62.300 -0.027 0.000 1.143 389 V CB -0.949 30.767 31.823 -0.177 0.000 0.767 389 V HN 0.754 nan 8.190 nan 0.000 0.476 390 G N 0.411 109.374 108.800 0.270 0.000 2.335 390 G HA2 0.445 4.435 3.960 0.051 0.000 0.268 390 G HA3 0.445 4.435 3.960 0.051 0.000 0.268 390 G C 1.098 176.150 174.900 0.253 0.000 1.228 390 G CA 0.440 45.685 45.100 0.242 0.000 0.968 390 G HN 1.556 nan 8.290 nan 0.000 0.459 391 G N 0.915 109.803 108.800 0.146 0.000 2.176 391 G HA2 0.344 4.335 3.960 0.051 0.000 0.232 391 G HA3 0.344 4.335 3.960 0.051 0.000 0.232 391 G C 0.963 175.939 174.900 0.127 0.000 0.986 391 G CA 0.617 45.814 45.100 0.162 0.000 0.643 391 G HN 2.786 nan 8.290 nan 0.000 0.522 392 G N -1.229 107.613 108.800 0.069 0.000 2.497 392 G HA2 0.344 4.335 3.960 0.051 0.000 0.686 392 G HA3 0.344 4.335 3.960 0.051 0.000 0.686 392 G C -0.360 174.529 174.900 -0.018 0.000 1.288 392 G CA 0.311 45.424 45.100 0.021 0.000 0.899 392 G HN 1.088 nan 8.290 nan 0.000 0.608 393 R N 0.605 121.079 120.500 -0.043 0.000 2.449 393 R HA 0.312 4.682 4.340 0.051 0.000 0.296 393 R C 0.428 176.673 176.300 -0.093 0.000 1.047 393 R CA -0.189 55.869 56.100 -0.070 0.000 1.018 393 R CB 0.237 30.501 30.300 -0.060 0.000 0.962 393 R HN 0.457 nan 8.270 nan 0.000 0.428 394 R N 3.530 123.953 120.500 -0.128 0.000 2.573 394 R HA 0.365 4.736 4.340 0.051 0.000 0.272 394 R C -0.317 175.889 176.300 -0.156 0.000 1.009 394 R CA -0.571 55.426 56.100 -0.172 0.000 1.059 394 R CB 1.166 31.342 30.300 -0.205 0.000 1.112 394 R HN 0.604 nan 8.270 nan 0.000 0.517 395 K N 0.768 121.059 120.400 -0.181 0.000 2.281 395 K HA 0.468 4.818 4.320 0.051 0.000 0.242 395 K C 1.092 177.616 176.600 -0.126 0.000 0.971 395 K CA -0.688 55.521 56.287 -0.130 0.000 0.834 395 K CB 1.981 34.415 32.500 -0.109 0.000 1.181 395 K HN 0.331 nan 8.250 nan 0.000 0.435 396 I N 0.041 120.567 120.570 -0.073 0.000 2.927 396 I HA -0.020 4.181 4.170 0.051 0.000 0.268 396 I C 0.564 176.695 176.117 0.024 0.000 1.153 396 I CA 0.599 61.876 61.300 -0.039 0.000 1.459 396 I CB 0.529 38.505 38.000 -0.041 0.000 1.149 396 I HN 0.503 nan 8.210 nan 0.000 0.443 397 Q N -0.005 119.814 119.800 0.031 0.000 2.389 397 Q HA 0.377 4.748 4.340 0.051 0.000 0.277 397 Q C -1.006 175.058 176.000 0.106 0.000 1.082 397 Q CA -0.324 55.536 55.803 0.095 0.000 0.810 397 Q CB 3.005 31.780 28.738 0.063 0.000 1.374 397 Q HN -0.038 nan 8.270 nan 0.000 0.422 398 T N 0.349 115.040 114.554 0.229 0.000 2.907 398 T HA 0.281 4.661 4.350 0.051 0.000 0.292 398 T C -0.464 174.459 174.700 0.372 0.000 1.043 398 T CA -0.522 61.722 62.100 0.239 0.000 1.003 398 T CB 1.061 70.051 68.868 0.204 0.000 1.084 398 T HN 0.583 nan 8.240 nan 0.000 0.483 399 D N 1.586 122.152 120.400 0.276 0.000 2.349 399 D HA 0.359 5.029 4.640 0.051 0.000 0.215 399 D C 0.247 176.840 176.300 0.488 0.000 1.016 399 D CA 0.370 54.544 54.000 0.291 0.000 0.870 399 D CB 0.561 41.446 40.800 0.141 0.000 0.917 399 D HN 0.649 nan 8.370 nan 0.000 0.524 400 A N 0.478 123.538 122.820 0.401 0.000 2.532 400 A HA 0.432 4.783 4.320 0.051 0.000 0.296 400 A C -0.812 176.743 177.584 -0.048 0.000 1.058 400 A CA -0.667 51.470 52.037 0.166 0.000 0.729 400 A CB 0.688 19.758 19.000 0.116 0.000 1.285 400 A HN 0.022 nan 8.150 nan 0.000 0.396 401 I N 3.276 123.632 120.570 -0.357 0.000 2.357 401 I HA 0.079 4.280 4.170 0.051 0.000 0.300 401 I C 1.403 177.454 176.117 -0.110 0.000 1.159 401 I CA 0.518 61.649 61.300 -0.281 0.000 1.339 401 I CB 0.380 38.098 38.000 -0.469 0.000 1.458 401 I HN 0.755 nan 8.210 nan 0.000 0.577 402 S N 3.166 118.837 115.700 -0.048 0.000 2.514 402 S HA 0.420 4.920 4.470 0.051 0.000 0.223 402 S C 0.715 175.318 174.600 0.004 0.000 1.046 402 S CA 0.156 58.365 58.200 0.015 0.000 0.914 402 S CB 0.877 64.100 63.200 0.038 0.000 0.807 402 S HN 0.637 nan 8.310 nan 0.000 0.497 403 G N 0.044 108.773 108.800 -0.120 0.000 2.550 403 G HA2 0.452 4.442 3.960 0.051 0.000 0.293 403 G HA3 0.452 4.442 3.960 0.051 0.000 0.293 403 G C -0.355 174.368 174.900 -0.295 0.000 1.402 403 G CA -0.498 44.433 45.100 -0.281 0.000 0.784 403 G HN 0.033 nan 8.290 nan 0.000 0.482 404 F N 0.896 120.582 119.950 -0.440 0.000 2.202 404 F HA -0.038 4.517 4.527 0.046 0.000 0.301 404 F C 2.769 178.323 175.800 -0.410 0.000 1.082 404 F CA 2.509 60.362 58.000 -0.245 0.000 1.313 404 F CB 0.139 39.113 39.000 -0.044 0.000 1.024 404 F HN 0.432 nan 8.300 nan 0.000 0.495 405 T N -3.598 110.764 114.554 -0.320 0.000 3.194 405 T HA 0.003 4.383 4.350 0.051 0.000 0.251 405 T C 1.063 175.447 174.700 -0.528 0.000 1.132 405 T CA 0.438 62.298 62.100 -0.399 0.000 1.028 405 T CB -0.496 68.298 68.868 -0.123 0.000 0.976 405 T HN 0.105 nan 8.240 nan 0.000 0.535 406 D N 1.644 121.601 120.400 -0.739 0.000 2.352 406 D HA 0.269 4.940 4.640 0.051 0.000 0.232 406 D C 0.941 176.821 176.300 -0.700 0.000 1.055 406 D CA 0.326 53.982 54.000 -0.575 0.000 0.891 406 D CB 0.169 40.757 40.800 -0.353 0.000 0.897 406 D HN 0.690 nan 8.370 nan 0.000 0.529 407 G N -0.699 107.453 108.800 -1.081 0.000 2.660 407 G HA2 0.475 4.465 3.960 0.051 0.000 0.290 407 G HA3 0.475 4.465 3.960 0.051 0.000 0.290 407 G C -0.938 173.701 174.900 -0.434 0.000 1.432 407 G CA -0.812 43.937 45.100 -0.584 0.000 0.807 407 G HN 0.016 nan 8.290 nan 0.000 0.485 408 L N 0.843 121.982 121.223 -0.140 0.000 2.452 408 L HA 0.327 4.698 4.340 0.051 0.000 0.267 408 L C 0.773 177.625 176.870 -0.031 0.000 1.188 408 L CA -0.333 54.449 54.840 -0.096 0.000 0.821 408 L CB 1.036 43.081 42.059 -0.024 0.000 1.102 408 L HN 0.406 nan 8.230 nan 0.000 0.470 409 S N 2.234 117.943 115.700 0.015 0.000 2.586 409 S HA 0.492 4.993 4.470 0.051 0.000 0.274 409 S C -0.114 174.615 174.600 0.215 0.000 1.281 409 S CA -0.501 57.774 58.200 0.125 0.000 1.035 409 S CB 1.088 64.447 63.200 0.265 0.000 0.962 409 S HN 0.311 nan 8.310 nan 0.000 0.512 410 I N 2.614 123.339 120.570 0.258 0.000 2.330 410 I HA 0.214 4.414 4.170 0.051 0.000 0.289 410 I C 0.410 176.692 176.117 0.274 0.000 1.001 410 I CA -0.476 60.998 61.300 0.290 0.000 1.193 410 I CB 1.324 39.538 38.000 0.356 0.000 1.345 410 I HN 0.490 nan 8.210 nan 0.000 0.461 411 V N 2.502 122.558 119.914 0.236 0.000 3.043 411 V HA 0.207 4.357 4.120 0.051 0.000 0.357 411 V C 1.458 177.643 176.094 0.152 0.000 1.372 411 V CA -0.292 62.118 62.300 0.184 0.000 1.214 411 V CB -0.070 31.830 31.823 0.129 0.000 1.224 411 V HN 0.837 nan 8.190 nan 0.000 0.507 412 K N 0.767 121.248 120.400 0.134 0.000 2.026 412 K HA -0.080 4.270 4.320 0.051 0.000 0.208 412 K C 0.253 176.733 176.600 -0.200 0.000 1.048 412 K CA 1.250 57.476 56.287 -0.101 0.000 0.929 412 K CB -0.013 32.256 32.500 -0.386 0.000 0.713 412 K HN 0.612 nan 8.250 nan 0.000 0.439 413 W N 2.136 123.430 121.300 -0.010 0.000 2.322 413 W HA 0.268 4.971 4.660 0.072 0.000 0.307 413 W C -0.559 175.997 176.519 0.061 0.000 1.220 413 W CA -0.519 56.847 57.345 0.035 0.000 1.210 413 W CB 0.948 30.395 29.460 -0.022 0.000 1.223 413 W HN 0.085 nan 8.180 nan 0.000 0.511 414 Q N 1.719 121.693 119.800 0.290 0.000 2.372 414 Q HA 0.183 4.554 4.340 0.051 0.000 0.273 414 Q C -0.429 175.666 176.000 0.159 0.000 1.078 414 Q CA -0.882 55.059 55.803 0.230 0.000 0.806 414 Q CB 2.452 31.346 28.738 0.261 0.000 1.332 414 Q HN 0.519 nan 8.270 nan 0.000 0.435 415 N N 2.016 120.730 118.700 0.023 0.000 2.920 415 N HA 0.165 4.935 4.740 0.051 0.000 0.310 415 N C -1.586 173.704 175.510 -0.367 0.000 1.384 415 N CA 0.111 53.082 53.050 -0.133 0.000 1.083 415 N CB 0.368 38.737 38.487 -0.196 0.000 1.389 415 N HN 0.411 nan 8.380 nan 0.000 0.521 416 Y N -0.291 120.033 120.300 0.039 0.000 2.477 416 Y HA 0.405 4.958 4.550 0.006 0.000 0.347 416 Y C -0.069 175.845 175.900 0.023 0.000 0.981 416 Y CA -0.916 57.199 58.100 0.024 0.000 1.033 416 Y CB 1.373 39.843 38.460 0.018 0.000 1.245 416 Y HN -0.045 nan 8.280 nan 0.000 0.455 417 R N 0.442 121.040 120.500 0.164 0.000 2.410 417 R HA 0.241 4.612 4.340 0.051 0.000 0.288 417 R C 1.085 177.434 176.300 0.081 0.000 1.051 417 R CA 0.179 56.334 56.100 0.091 0.000 1.021 417 R CB 1.169 31.503 30.300 0.056 0.000 1.032 417 R HN 0.901 nan 8.270 nan 0.000 0.481 418 S N 0.743 116.471 115.700 0.045 0.000 2.419 418 S HA -0.169 4.332 4.470 0.051 0.000 0.233 418 S C 1.126 175.736 174.600 0.018 0.000 1.016 418 S CA 1.510 59.725 58.200 0.026 0.000 0.974 418 S CB -0.163 63.039 63.200 0.003 0.000 0.786 418 S HN 0.781 nan 8.310 nan 0.000 0.492 419 D N 0.218 120.628 120.400 0.016 0.000 2.340 419 D HA 0.260 4.931 4.640 0.051 0.000 0.220 419 D C 1.452 177.763 176.300 0.019 0.000 1.039 419 D CA 0.541 54.547 54.000 0.010 0.000 0.866 419 D CB -0.754 40.047 40.800 0.001 0.000 0.913 419 D HN 0.566 nan 8.370 nan 0.000 0.523 420 G N 0.165 108.987 108.800 0.036 0.000 2.189 420 G HA2 -0.363 3.628 3.960 0.051 0.000 0.267 420 G HA3 -0.363 3.628 3.960 0.051 0.000 0.267 420 G C 0.311 175.239 174.900 0.047 0.000 0.975 420 G CA 0.529 45.656 45.100 0.046 0.000 0.644 420 G HN 0.501 nan 8.290 nan 0.000 0.537 421 K N 0.803 121.224 120.400 0.036 0.000 2.138 421 K HA 0.432 4.782 4.320 0.051 0.000 0.251 421 K C -2.181 174.439 176.600 0.033 0.000 1.015 421 K CA -1.561 54.742 56.287 0.027 0.000 0.917 421 K CB 0.302 32.811 32.500 0.015 0.000 1.021 421 K HN 0.038 nan 8.250 nan 0.000 0.485 422 P HA -0.050 nan 4.420 nan 0.000 0.269 422 P C -0.679 176.625 177.300 0.007 0.000 1.209 422 P CA -0.364 62.743 63.100 0.013 0.000 0.776 422 P CB 0.526 32.228 31.700 0.005 0.000 0.876 423 V N -0.621 119.288 119.914 -0.009 0.000 3.109 423 V HA 0.376 4.526 4.120 0.051 0.000 0.317 423 V C 1.428 177.525 176.094 0.006 0.000 1.074 423 V CA 0.227 62.522 62.300 -0.009 0.000 1.033 423 V CB 0.956 32.752 31.823 -0.045 0.000 1.111 423 V HN 0.606 nan 8.190 nan 0.000 0.458 424 S N -0.998 114.724 115.700 0.036 0.000 2.461 424 S HA 0.008 4.508 4.470 0.051 0.000 0.228 424 S C 0.690 175.354 174.600 0.106 0.000 1.005 424 S CA 0.703 58.942 58.200 0.065 0.000 0.942 424 S CB -0.537 62.716 63.200 0.088 0.000 0.776 424 S HN 1.028 nan 8.310 nan 0.000 0.514 425 H N -1.140 117.918 119.070 -0.019 0.000 2.930 425 H HA 0.605 5.189 4.556 0.048 0.000 0.371 425 H C 0.435 175.698 175.328 -0.108 0.000 1.169 425 H CA 0.097 56.119 56.048 -0.045 0.000 1.157 425 H CB 2.042 31.808 29.762 0.008 0.000 1.789 425 H HN 0.106 nan 8.280 nan 0.000 0.547 426 A N 2.353 124.964 122.820 -0.347 0.000 2.119 426 A HA -0.016 4.334 4.320 0.051 0.000 0.216 426 A C 1.310 178.827 177.584 -0.110 0.000 1.152 426 A CA 1.746 53.660 52.037 -0.205 0.000 0.708 426 A CB 0.021 18.870 19.000 -0.251 0.000 0.805 426 A HN 0.681 nan 8.150 nan 0.000 0.460 427 T N -2.220 112.352 114.554 0.029 0.000 3.098 427 T HA 0.223 4.603 4.350 0.051 0.000 0.246 427 T C 0.029 174.603 174.700 -0.209 0.000 0.983 427 T CA 0.110 62.098 62.100 -0.187 0.000 1.094 427 T CB -0.104 68.481 68.868 -0.471 0.000 1.035 427 T HN 0.376 nan 8.240 nan 0.000 0.456 428 Y N 3.583 123.919 120.300 0.060 0.000 2.313 428 Y HA 0.385 4.964 4.550 0.048 0.000 0.332 428 Y C -2.301 173.568 175.900 -0.052 0.000 1.071 428 Y CA -3.014 55.023 58.100 -0.105 0.000 1.169 428 Y CB 0.578 38.869 38.460 -0.282 0.000 1.192 428 Y HN 0.048 nan 8.280 nan 0.000 0.487 429 P HA 0.037 nan 4.420 nan 0.000 0.274 429 P C -0.558 176.763 177.300 0.035 0.000 1.237 429 P CA -0.148 62.961 63.100 0.015 0.000 0.793 429 P CB 1.627 33.311 31.700 -0.026 0.000 0.977 430 D N -1.015 119.403 120.400 0.031 0.000 2.366 430 D HA 0.004 4.674 4.640 0.051 0.000 0.205 430 D C 0.180 176.512 176.300 0.054 0.000 1.022 430 D CA 0.791 54.816 54.000 0.042 0.000 0.868 430 D CB -0.506 40.317 40.800 0.038 0.000 0.953 430 D HN 0.311 nan 8.370 nan 0.000 0.514 431 T N 2.646 117.239 114.554 0.066 0.000 2.822 431 T HA -0.017 4.364 4.350 0.051 0.000 0.288 431 T C 0.115 174.887 174.700 0.120 0.000 0.991 431 T CA 0.109 62.281 62.100 0.120 0.000 1.176 431 T CB 0.438 69.422 68.868 0.193 0.000 0.951 431 T HN -0.055 nan 8.240 nan 0.000 0.526 432 D N 1.993 122.479 120.400 0.143 0.000 2.358 432 D HA 0.312 4.983 4.640 0.051 0.000 0.244 432 D C 0.494 176.920 176.300 0.209 0.000 1.163 432 D CA -0.414 53.665 54.000 0.132 0.000 0.945 432 D CB 0.710 41.605 40.800 0.158 0.000 1.152 432 D HN 0.420 nan 8.370 nan 0.000 0.451 433 I N 2.811 123.464 120.570 0.138 0.000 2.307 433 I HA 0.169 4.370 4.170 0.051 0.000 0.289 433 I C -2.006 174.284 176.117 0.288 0.000 1.021 433 I CA -1.847 59.593 61.300 0.232 0.000 1.224 433 I CB 1.658 39.582 38.000 -0.128 0.000 1.376 433 I HN 0.003 nan 8.210 nan 0.000 0.470 434 P HA 0.035 nan 4.420 nan 0.000 0.244 434 P C 0.769 178.321 177.300 0.420 0.000 1.769 434 P CA -0.257 63.015 63.100 0.287 0.000 1.102 434 P CB 0.748 32.538 31.700 0.151 0.000 1.937 435 L N 2.747 124.219 121.223 0.416 0.000 1.990 435 L HA -0.066 4.304 4.340 0.051 0.000 0.213 435 L C 0.482 177.788 176.870 0.727 0.000 1.072 435 L CA 2.065 57.249 54.840 0.573 0.000 0.755 435 L CB -0.681 41.677 42.059 0.498 0.000 0.889 435 L HN 0.041 nan 8.230 nan 0.000 0.432 436 F N 0.414 120.505 119.950 0.234 0.000 2.427 436 F HA 0.533 5.088 4.527 0.047 0.000 0.346 436 F C 0.299 176.192 175.800 0.155 0.000 1.120 436 F CA -0.900 57.208 58.000 0.180 0.000 1.033 436 F CB 0.916 39.977 39.000 0.100 0.000 1.126 436 F HN -0.091 nan 8.300 nan 0.000 0.462 437 R N 3.046 123.759 120.500 0.356 0.000 2.750 437 R HA 0.344 4.714 4.340 0.051 0.000 0.281 437 R C 0.673 177.112 176.300 0.231 0.000 0.972 437 R CA -1.033 55.230 56.100 0.273 0.000 0.912 437 R CB 2.387 32.880 30.300 0.322 0.000 1.187 437 R HN 0.581 nan 8.270 nan 0.000 0.464 438 L N 2.864 124.185 121.223 0.163 0.000 2.127 438 L HA -0.148 4.222 4.340 0.051 0.000 0.211 438 L C 1.997 179.047 176.870 0.300 0.000 1.089 438 L CA 2.257 57.207 54.840 0.183 0.000 0.757 438 L CB -0.507 41.688 42.059 0.227 0.000 0.899 438 L HN 0.904 nan 8.230 nan 0.000 0.434 439 A N -0.797 122.225 122.820 0.338 0.000 1.986 439 A HA -0.299 4.051 4.320 0.051 0.000 0.220 439 A C 2.318 180.195 177.584 0.487 0.000 1.171 439 A CA 1.833 54.100 52.037 0.384 0.000 0.640 439 A CB -0.723 18.389 19.000 0.186 0.000 0.811 439 A HN 0.673 nan 8.150 nan 0.000 0.451 440 E N -0.171 120.369 120.200 0.567 0.000 2.153 440 E HA -0.112 4.269 4.350 0.051 0.000 0.194 440 E C 2.066 178.795 176.600 0.215 0.000 0.988 440 E CA 0.918 57.539 56.400 0.367 0.000 0.811 440 E CB -0.239 29.539 29.700 0.129 0.000 0.746 440 E HN 0.580 nan 8.360 nan 0.000 0.466 441 A N 0.086 123.001 122.820 0.158 0.000 1.898 441 A HA -0.165 4.186 4.320 0.051 0.000 0.216 441 A C 1.813 179.403 177.584 0.010 0.000 1.181 441 A CA 1.225 53.295 52.037 0.055 0.000 0.620 441 A CB -0.800 18.178 19.000 -0.035 0.000 0.819 441 A HN 0.387 nan 8.150 nan 0.000 0.442 442 Y N -0.341 120.012 120.300 0.088 0.000 2.181 442 Y HA -0.093 4.487 4.550 0.051 0.000 0.288 442 Y C 2.218 178.105 175.900 -0.022 0.000 1.146 442 Y CA 1.517 59.642 58.100 0.040 0.000 1.164 442 Y CB -0.367 38.111 38.460 0.030 0.000 0.982 442 Y HN 0.195 nan 8.280 nan 0.000 0.515 443 L N -1.203 120.046 121.223 0.044 0.000 2.156 443 L HA -0.196 4.174 4.340 0.051 0.000 0.208 443 L C 2.225 179.054 176.870 -0.069 0.000 1.095 443 L CA 1.412 56.078 54.840 -0.291 0.000 0.770 443 L CB -0.482 40.976 42.059 -1.002 0.000 0.914 443 L HN 0.221 nan 8.230 nan 0.000 0.439 444 T N -1.119 113.532 114.554 0.161 0.000 2.777 444 T HA -0.217 4.163 4.350 0.051 0.000 0.266 444 T C 1.983 176.824 174.700 0.235 0.000 1.040 444 T CA 1.193 63.500 62.100 0.345 0.000 1.141 444 T CB -0.116 68.936 68.868 0.306 0.000 0.868 444 T HN 0.241 nan 8.240 nan 0.000 0.444 445 R N 0.688 121.277 120.500 0.149 0.000 2.092 445 R HA 0.028 4.398 4.340 0.051 0.000 0.231 445 R C 2.583 178.955 176.300 0.121 0.000 1.119 445 R CA 1.201 57.372 56.100 0.117 0.000 0.970 445 R CB -0.377 29.958 30.300 0.057 0.000 0.864 445 R HN 0.354 nan 8.270 nan 0.000 0.440 446 A N 0.936 123.824 122.820 0.113 0.000 1.883 446 A HA -0.248 4.102 4.320 0.051 0.000 0.217 446 A C 2.025 179.694 177.584 0.141 0.000 1.186 446 A CA 1.786 53.883 52.037 0.100 0.000 0.624 446 A CB -0.655 18.367 19.000 0.037 0.000 0.822 446 A HN 0.588 nan 8.150 nan 0.000 0.444 447 E N -0.222 120.085 120.200 0.178 0.000 2.077 447 E HA -0.110 4.270 4.350 0.051 0.000 0.193 447 E C 2.117 178.780 176.600 0.106 0.000 0.989 447 E CA 1.086 57.623 56.400 0.230 0.000 0.800 447 E CB -0.283 29.656 29.700 0.399 0.000 0.746 447 E HN 0.521 nan 8.360 nan 0.000 0.452 448 A N 1.085 123.972 122.820 0.111 0.000 1.902 448 A HA -0.162 4.189 4.320 0.051 0.000 0.217 448 A C 2.183 179.777 177.584 0.017 0.000 1.181 448 A CA 1.394 53.464 52.037 0.055 0.000 0.623 448 A CB -0.619 18.504 19.000 0.205 0.000 0.818 448 A HN 0.354 nan 8.150 nan 0.000 0.443 449 I N -1.875 118.738 120.570 0.073 0.000 2.226 449 I HA -0.217 3.984 4.170 0.051 0.000 0.245 449 I C 2.364 178.508 176.117 0.044 0.000 1.100 449 I CA 1.555 62.890 61.300 0.058 0.000 1.374 449 I CB -0.364 37.683 38.000 0.079 0.000 1.057 449 I HN 0.459 nan 8.210 nan 0.000 0.413 450 F N 2.258 122.179 119.950 -0.049 0.000 2.095 450 F HA -0.217 4.341 4.527 0.052 0.000 0.298 450 F C 2.656 178.389 175.800 -0.112 0.000 1.104 450 F CA 1.614 59.579 58.000 -0.058 0.000 1.232 450 F CB -0.301 38.678 39.000 -0.035 0.000 0.987 450 F HN -0.109 nan 8.300 nan 0.000 0.475 451 R N 0.426 120.754 120.500 -0.287 0.000 2.159 451 R HA -0.145 4.225 4.340 0.051 0.000 0.237 451 R C 1.796 177.900 176.300 -0.328 0.000 1.131 451 R CA 1.428 57.242 56.100 -0.476 0.000 0.982 451 R CB -0.953 28.812 30.300 -0.892 0.000 0.868 451 R HN 0.546 nan 8.270 nan 0.000 0.453 452 Q N -0.678 118.999 119.800 -0.205 0.000 2.360 452 Q HA 0.154 4.525 4.340 0.051 0.000 0.202 452 Q C 0.588 176.515 176.000 -0.122 0.000 0.915 452 Q CA 0.409 56.153 55.803 -0.099 0.000 0.943 452 Q CB 0.793 29.520 28.738 -0.018 0.000 1.064 452 Q HN 0.514 nan 8.270 nan 0.000 0.511 453 G N 0.298 108.971 108.800 -0.212 0.000 2.141 453 G HA2 -0.232 3.759 3.960 0.051 0.000 0.242 453 G HA3 -0.232 3.759 3.960 0.051 0.000 0.242 453 G C 0.341 175.182 174.900 -0.099 0.000 0.982 453 G CA -0.239 44.752 45.100 -0.182 0.000 0.662 453 G HN 0.524 nan 8.290 nan 0.000 0.527 454 G N -0.677 108.085 108.800 -0.064 0.000 2.537 454 G HA2 0.505 4.495 3.960 0.051 0.000 0.297 454 G HA3 0.505 4.495 3.960 0.051 0.000 0.297 454 G C -0.590 174.332 174.900 0.037 0.000 1.310 454 G CA 0.277 45.373 45.100 -0.006 0.000 1.027 454 G HN 0.375 nan 8.290 nan 0.000 0.505 455 D N -0.679 119.749 120.400 0.047 0.000 2.380 455 D HA 0.468 5.139 4.640 0.051 0.000 0.230 455 D C 0.738 177.086 176.300 0.079 0.000 1.154 455 D CA -0.167 53.873 54.000 0.067 0.000 0.859 455 D CB 1.052 41.879 40.800 0.045 0.000 1.045 455 D HN 0.335 nan 8.370 nan 0.000 0.495 456 A N 2.965 125.851 122.820 0.110 0.000 2.387 456 A HA 0.081 4.431 4.320 0.051 0.000 0.234 456 A C 1.853 179.470 177.584 0.055 0.000 1.253 456 A CA 0.462 52.556 52.037 0.096 0.000 0.894 456 A CB -0.488 18.592 19.000 0.134 0.000 0.963 456 A HN 0.630 nan 8.150 nan 0.000 0.508 457 T N -2.745 111.835 114.554 0.044 0.000 2.759 457 T HA -0.096 4.284 4.350 0.051 0.000 0.269 457 T C 1.932 176.639 174.700 0.010 0.000 1.042 457 T CA 1.784 63.894 62.100 0.015 0.000 1.140 457 T CB -0.782 68.094 68.868 0.014 0.000 0.864 457 T HN 0.365 nan 8.240 nan 0.000 0.455 458 G N 1.611 110.428 108.800 0.028 0.000 2.446 458 G HA2 -0.212 3.778 3.960 0.051 0.000 0.217 458 G HA3 -0.212 3.778 3.960 0.051 0.000 0.217 458 G C 1.419 176.342 174.900 0.037 0.000 1.168 458 G CA 1.037 46.155 45.100 0.031 0.000 0.771 458 G HN 0.475 nan 8.290 nan 0.000 0.551 459 D N 0.447 120.895 120.400 0.080 0.000 2.144 459 D HA -0.059 4.612 4.640 0.051 0.000 0.200 459 D C 2.558 178.874 176.300 0.028 0.000 0.978 459 D CA 0.306 54.391 54.000 0.141 0.000 0.833 459 D CB -0.029 40.895 40.800 0.208 0.000 0.961 459 D HN 0.179 nan 8.370 nan 0.000 0.470 460 I N 1.474 122.037 120.570 -0.011 0.000 2.252 460 I HA -0.172 4.029 4.170 0.051 0.000 0.245 460 I C 1.730 177.795 176.117 -0.086 0.000 1.102 460 I CA 0.916 62.177 61.300 -0.066 0.000 1.385 460 I CB -0.870 37.085 38.000 -0.076 0.000 1.064 460 I HN -0.012 nan 8.210 nan 0.000 0.414 461 N N 0.707 119.366 118.700 -0.069 0.000 2.512 461 N HA -0.174 4.596 4.740 0.051 0.000 0.183 461 N C 1.728 177.172 175.510 -0.110 0.000 1.073 461 N CA 0.552 53.555 53.050 -0.078 0.000 0.911 461 N CB -0.036 38.420 38.487 -0.053 0.000 0.964 461 N HN 0.364 nan 8.380 nan 0.000 0.447 462 E N 1.004 121.109 120.200 -0.159 0.000 2.072 462 E HA 0.003 4.384 4.350 0.051 0.000 0.191 462 E C 1.906 178.344 176.600 -0.270 0.000 0.985 462 E CA 0.781 57.018 56.400 -0.272 0.000 0.801 462 E CB -0.112 29.258 29.700 -0.550 0.000 0.750 462 E HN 0.293 nan 8.360 nan 0.000 0.452 463 L N -0.304 120.780 121.223 -0.232 0.000 2.131 463 L HA 0.004 4.375 4.340 0.051 0.000 0.206 463 L C 2.574 179.373 176.870 -0.119 0.000 1.087 463 L CA 0.918 55.661 54.840 -0.162 0.000 0.767 463 L CB -0.325 41.659 42.059 -0.126 0.000 0.917 463 L HN 0.053 nan 8.230 nan 0.000 0.441 464 R N 0.328 120.760 120.500 -0.113 0.000 2.092 464 R HA -0.122 4.249 4.340 0.051 0.000 0.231 464 R C 2.261 178.512 176.300 -0.082 0.000 1.119 464 R CA 1.007 57.050 56.100 -0.095 0.000 0.970 464 R CB -0.144 30.104 30.300 -0.087 0.000 0.864 464 R HN 0.334 nan 8.270 nan 0.000 0.440 465 K N 0.253 120.603 120.400 -0.084 0.000 2.057 465 K HA -0.096 4.254 4.320 0.051 0.000 0.206 465 K C 2.217 178.781 176.600 -0.060 0.000 1.050 465 K CA 0.691 56.937 56.287 -0.068 0.000 0.935 465 K CB -0.091 32.367 32.500 -0.069 0.000 0.715 465 K HN 0.009 nan 8.250 nan 0.000 0.439 466 R N 1.223 121.682 120.500 -0.069 0.000 2.096 466 R HA -0.078 4.292 4.340 0.051 0.000 0.235 466 R C 1.583 177.871 176.300 -0.021 0.000 1.127 466 R CA 1.649 57.726 56.100 -0.039 0.000 0.968 466 R CB -0.246 30.032 30.300 -0.036 0.000 0.861 466 R HN 0.154 nan 8.270 nan 0.000 0.440 467 A N 0.915 123.704 122.820 -0.051 0.000 2.259 467 A HA 0.052 4.402 4.320 0.051 0.000 0.208 467 A C 0.117 177.663 177.584 -0.063 0.000 1.201 467 A CA 0.125 52.117 52.037 -0.076 0.000 0.824 467 A CB -0.223 18.686 19.000 -0.151 0.000 0.838 467 A HN 0.546 nan 8.150 nan 0.000 0.485 468 N N -0.991 117.680 118.700 -0.048 0.000 2.727 468 N HA -0.158 4.612 4.740 0.051 0.000 0.249 468 N C -0.364 175.116 175.510 -0.050 0.000 1.048 468 N CA 0.944 53.969 53.050 -0.042 0.000 0.714 468 N CB -2.237 36.231 38.487 -0.031 0.000 0.959 468 N HN 0.525 nan 8.380 nan 0.000 0.544 469 C N 0.379 119.645 119.300 -0.057 0.000 2.653 469 C HA 0.147 4.638 4.460 0.051 0.000 0.421 469 C C 2.467 177.427 174.990 -0.051 0.000 1.334 469 C CA 0.174 59.157 59.018 -0.059 0.000 1.885 469 C CB 0.540 28.241 27.740 -0.065 0.000 2.645 469 C HN 0.588 nan 8.230 nan 0.000 0.601 470 T N 0.125 114.649 114.554 -0.051 0.000 2.985 470 T HA -0.058 4.322 4.350 0.051 0.000 0.266 470 T C 0.793 175.467 174.700 -0.042 0.000 1.076 470 T CA 0.583 62.657 62.100 -0.042 0.000 1.135 470 T CB 0.127 68.971 68.868 -0.040 0.000 0.890 470 T HN 0.725 nan 8.240 nan 0.000 0.480 471 R N 1.360 121.830 120.500 -0.051 0.000 2.255 471 R HA 0.380 4.750 4.340 0.051 0.000 0.326 471 R C -0.905 175.364 176.300 -0.053 0.000 0.986 471 R CA -0.670 55.400 56.100 -0.050 0.000 0.847 471 R CB 0.475 30.740 30.300 -0.057 0.000 1.111 471 R HN -0.014 nan 8.270 nan 0.000 0.452 472 K N 3.078 123.451 120.400 -0.045 0.000 2.156 472 K HA 0.285 4.635 4.320 0.051 0.000 0.254 472 K C -0.645 175.929 176.600 -0.044 0.000 0.950 472 K CA -0.842 55.417 56.287 -0.046 0.000 0.849 472 K CB 2.226 34.704 32.500 -0.038 0.000 1.100 472 K HN 0.339 nan 8.250 nan 0.000 0.434 473 V N 3.942 123.827 119.914 -0.049 0.000 2.555 473 V HA 0.006 4.157 4.120 0.051 0.000 0.286 473 V C 1.267 177.343 176.094 -0.030 0.000 1.044 473 V CA 0.021 62.293 62.300 -0.046 0.000 1.026 473 V CB 1.141 32.930 31.823 -0.058 0.000 0.981 473 V HN 0.598 nan 8.190 nan 0.000 0.480 474 Q N 2.197 121.984 119.800 -0.022 0.000 2.349 474 Q HA 0.119 4.489 4.340 0.051 0.000 0.209 474 Q C 0.837 176.837 176.000 -0.000 0.000 0.920 474 Q CA 0.787 56.584 55.803 -0.010 0.000 0.901 474 Q CB 0.648 29.381 28.738 -0.009 0.000 1.021 474 Q HN 0.939 nan 8.270 nan 0.000 0.519 475 T N -2.242 112.311 114.554 -0.002 0.000 2.971 475 T HA 0.580 4.961 4.350 0.051 0.000 0.304 475 T C -0.374 174.325 174.700 -0.001 0.000 1.038 475 T CA -0.750 61.360 62.100 0.017 0.000 1.007 475 T CB 1.894 70.778 68.868 0.028 0.000 1.055 475 T HN -0.191 nan 8.240 nan 0.000 0.451 476 V N 3.930 123.851 119.914 0.012 0.000 2.546 476 V HA 0.708 4.859 4.120 0.051 0.000 0.284 476 V C 1.007 177.017 176.094 -0.141 0.000 1.050 476 V CA -0.186 62.060 62.300 -0.089 0.000 0.981 476 V CB 1.173 32.935 31.823 -0.101 0.000 0.990 476 V HN 1.262 nan 8.190 nan 0.000 0.474 477 T N -0.231 114.139 114.554 -0.305 0.000 2.887 477 T HA 0.399 4.779 4.350 0.051 0.000 0.292 477 T C 0.747 175.168 174.700 -0.465 0.000 1.087 477 T CA -0.360 61.582 62.100 -0.263 0.000 1.009 477 T CB 1.949 70.782 68.868 -0.058 0.000 1.203 477 T HN 0.653 nan 8.240 nan 0.000 0.518 478 E N -0.008 120.081 120.200 -0.185 0.000 2.058 478 E HA -0.275 4.106 4.350 0.051 0.000 0.194 478 E C 1.897 178.542 176.600 0.076 0.000 0.997 478 E CA 1.524 57.939 56.400 0.026 0.000 0.801 478 E CB -0.080 29.757 29.700 0.229 0.000 0.746 478 E HN 0.651 nan 8.360 nan 0.000 0.450 479 Q N 0.863 120.663 119.800 -0.001 0.000 2.084 479 Q HA -0.214 4.157 4.340 0.051 0.000 0.202 479 Q C 1.841 177.769 176.000 -0.118 0.000 0.978 479 Q CA 2.048 57.812 55.803 -0.065 0.000 0.844 479 Q CB -0.198 28.497 28.738 -0.071 0.000 0.898 479 Q HN 0.225 nan 8.270 nan 0.000 0.426 480 E N -0.389 119.735 120.200 -0.127 0.000 2.077 480 E HA -0.146 4.235 4.350 0.051 0.000 0.193 480 E C 1.769 178.280 176.600 -0.148 0.000 0.989 480 E CA 1.251 57.564 56.400 -0.145 0.000 0.800 480 E CB -0.319 29.291 29.700 -0.150 0.000 0.746 480 E HN 0.462 nan 8.360 nan 0.000 0.452 481 L N -0.270 120.872 121.223 -0.136 0.000 1.994 481 L HA -0.150 4.221 4.340 0.051 0.000 0.208 481 L C 2.441 179.300 176.870 -0.018 0.000 1.071 481 L CA 0.969 55.776 54.840 -0.055 0.000 0.745 481 L CB -0.432 41.688 42.059 0.103 0.000 0.892 481 L HN 0.244 nan 8.230 nan 0.000 0.431 482 I N 0.056 120.506 120.570 -0.200 0.000 2.493 482 I HA -0.255 3.946 4.170 0.051 0.000 0.254 482 I C 1.812 177.829 176.117 -0.167 0.000 1.160 482 I CA 1.522 62.573 61.300 -0.416 0.000 1.445 482 I CB -0.407 37.102 38.000 -0.820 0.000 1.086 482 I HN 0.191 nan 8.210 nan 0.000 0.433 483 D N 0.005 120.301 120.400 -0.172 0.000 2.149 483 D HA -0.168 4.503 4.640 0.051 0.000 0.201 483 D C 2.065 178.280 176.300 -0.142 0.000 0.972 483 D CA 0.867 54.763 54.000 -0.173 0.000 0.835 483 D CB -0.038 40.643 40.800 -0.199 0.000 0.966 483 D HN 0.336 nan 8.370 nan 0.000 0.476 484 E N -0.386 119.739 120.200 -0.125 0.000 2.150 484 E HA -0.110 4.270 4.350 0.051 0.000 0.193 484 E C 1.822 178.408 176.600 -0.023 0.000 0.985 484 E CA 0.834 57.155 56.400 -0.132 0.000 0.814 484 E CB -0.321 29.265 29.700 -0.189 0.000 0.752 484 E HN 0.371 nan 8.360 nan 0.000 0.466 485 W N 0.280 121.577 121.300 -0.004 0.000 2.363 485 W HA -0.118 4.571 4.660 0.049 0.000 0.296 485 W C 2.304 178.917 176.519 0.157 0.000 1.212 485 W CA 1.227 58.641 57.345 0.114 0.000 1.260 485 W CB -0.177 29.276 29.460 -0.010 0.000 1.131 485 W HN 0.168 nan 8.180 nan 0.000 0.530 486 A N 0.277 123.249 122.820 0.253 0.000 1.872 486 A HA -0.126 4.225 4.320 0.051 0.000 0.214 486 A C 1.927 179.630 177.584 0.197 0.000 1.187 486 A CA 1.294 53.442 52.037 0.185 0.000 0.614 486 A CB -0.687 18.320 19.000 0.011 0.000 0.826 486 A HN 0.224 nan 8.150 nan 0.000 0.442 487 R N -0.742 119.742 120.500 -0.028 0.000 2.105 487 R HA -0.165 4.206 4.340 0.051 0.000 0.239 487 R C 2.215 178.662 176.300 0.245 0.000 1.135 487 R CA 1.667 57.713 56.100 -0.090 0.000 0.967 487 R CB -0.169 29.921 30.300 -0.351 0.000 0.861 487 R HN 0.622 nan 8.270 nan 0.000 0.442 488 E N -0.134 120.161 120.200 0.159 0.000 2.086 488 E HA -0.062 4.318 4.350 0.051 0.000 0.190 488 E C 0.649 177.224 176.600 -0.042 0.000 0.975 488 E CA 1.136 57.561 56.400 0.043 0.000 0.813 488 E CB 0.141 29.793 29.700 -0.081 0.000 0.768 488 E HN 0.220 nan 8.360 nan 0.000 0.457 489 F N 0.043 120.192 119.950 0.333 0.000 2.654 489 F HA 0.208 4.772 4.527 0.061 0.000 0.303 489 F C -0.301 175.628 175.800 0.215 0.000 1.099 489 F CA -0.837 57.335 58.000 0.286 0.000 1.270 489 F CB -0.172 39.050 39.000 0.370 0.000 1.024 489 F HN -0.055 nan 8.300 nan 0.000 0.548 490 Y N -0.510 119.966 120.300 0.294 0.000 2.805 490 Y HA 0.194 4.775 4.550 0.052 0.000 0.337 490 Y C 0.842 176.911 175.900 0.283 0.000 1.252 490 Y CA -1.386 56.855 58.100 0.235 0.000 1.515 490 Y CB 0.116 38.690 38.460 0.190 0.000 1.305 490 Y HN 0.162 nan 8.280 nan 0.000 0.600 491 L N 2.133 123.559 121.223 0.338 0.000 3.717 491 L HA -0.283 4.088 4.340 0.051 0.000 0.411 491 L C 0.195 177.501 176.870 0.726 0.000 1.233 491 L CA 1.092 56.229 54.840 0.495 0.000 0.917 491 L CB -1.302 41.115 42.059 0.595 0.000 1.902 491 L HN 0.904 nan 8.230 nan 0.000 0.894 492 E N -0.490 120.029 120.200 0.533 0.000 2.660 492 E HA 0.265 4.646 4.350 0.051 0.000 0.216 492 E C 1.366 178.279 176.600 0.522 0.000 0.986 492 E CA 0.481 57.304 56.400 0.705 0.000 1.037 492 E CB 0.852 30.966 29.700 0.690 0.000 1.041 492 E HN 0.596 nan 8.360 nan 0.000 0.480 493 G N 2.979 111.879 108.800 0.166 0.000 2.160 493 G HA2 -0.345 3.646 3.960 0.051 0.000 0.244 493 G HA3 -0.345 3.646 3.960 0.051 0.000 0.244 493 G C 0.796 175.710 174.900 0.023 0.000 1.022 493 G CA 0.835 45.892 45.100 -0.072 0.000 0.741 493 G HN 0.424 nan 8.290 nan 0.000 0.508 494 R N -1.568 118.955 120.500 0.038 0.000 2.517 494 R HA 0.426 4.797 4.340 0.051 0.000 0.265 494 R C 1.893 178.158 176.300 -0.059 0.000 0.921 494 R CA 0.433 56.545 56.100 0.020 0.000 1.054 494 R CB -0.081 30.214 30.300 -0.009 0.000 1.340 494 R HN 0.102 nan 8.270 nan 0.000 0.551 495 R N 2.682 123.149 120.500 -0.055 0.000 2.162 495 R HA -0.184 4.186 4.340 0.051 0.000 0.245 495 R C 2.177 178.402 176.300 -0.125 0.000 1.129 495 R CA 2.584 58.639 56.100 -0.075 0.000 0.940 495 R CB -0.692 29.570 30.300 -0.065 0.000 0.875 495 R HN 0.384 nan 8.270 nan 0.000 0.437 496 R N -0.484 119.917 120.500 -0.166 0.000 2.096 496 R HA -0.157 4.213 4.340 0.051 0.000 0.240 496 R C 2.337 178.466 176.300 -0.285 0.000 1.139 496 R CA 2.143 58.045 56.100 -0.331 0.000 0.952 496 R CB -0.734 29.295 30.300 -0.452 0.000 0.854 496 R HN 0.364 nan 8.270 nan 0.000 0.436 497 S N 0.350 115.947 115.700 -0.172 0.000 2.359 497 S HA -0.167 4.333 4.470 0.051 0.000 0.224 497 S C 1.371 175.924 174.600 -0.077 0.000 1.035 497 S CA 1.827 59.975 58.200 -0.086 0.000 1.018 497 S CB -0.320 62.897 63.200 0.028 0.000 0.876 497 S HN 0.448 nan 8.310 nan 0.000 0.448 498 D N 1.035 121.340 120.400 -0.158 0.000 2.117 498 D HA -0.031 4.640 4.640 0.051 0.000 0.198 498 D C 2.037 178.343 176.300 0.010 0.000 0.982 498 D CA 0.883 54.763 54.000 -0.199 0.000 0.828 498 D CB -0.398 40.097 40.800 -0.508 0.000 0.967 498 D HN 0.393 nan 8.370 nan 0.000 0.464 499 L N 0.612 121.837 121.223 0.004 0.000 2.046 499 L HA -0.150 4.220 4.340 0.051 0.000 0.208 499 L C 2.591 179.625 176.870 0.273 0.000 1.077 499 L CA 0.613 55.557 54.840 0.173 0.000 0.747 499 L CB -0.316 41.894 42.059 0.251 0.000 0.896 499 L HN -0.068 nan 8.230 nan 0.000 0.432 500 V N -0.225 119.785 119.914 0.160 0.000 2.343 500 V HA -0.294 3.856 4.120 0.051 0.000 0.247 500 V C 2.642 178.838 176.094 0.169 0.000 1.051 500 V CA 1.865 64.272 62.300 0.178 0.000 1.036 500 V CB -0.646 31.217 31.823 0.068 0.000 0.654 500 V HN 0.451 nan 8.190 nan 0.000 0.451 501 R N -0.619 119.969 120.500 0.147 0.000 2.096 501 R HA -0.157 4.213 4.340 0.051 0.000 0.235 501 R C 1.905 178.285 176.300 0.134 0.000 1.127 501 R CA 1.803 57.969 56.100 0.109 0.000 0.968 501 R CB -0.222 30.133 30.300 0.092 0.000 0.861 501 R HN 0.449 nan 8.270 nan 0.000 0.440 502 F N 0.237 120.231 119.950 0.073 0.000 2.811 502 F HA 0.267 4.825 4.527 0.052 0.000 0.301 502 F C 1.393 177.269 175.800 0.127 0.000 1.151 502 F CA 0.772 58.834 58.000 0.104 0.000 1.412 502 F CB 0.351 39.415 39.000 0.107 0.000 1.113 502 F HN 0.285 nan 8.300 nan 0.000 0.579 503 G N 0.785 109.747 108.800 0.270 0.000 2.273 503 G HA2 -0.338 3.652 3.960 0.051 0.000 0.280 503 G HA3 -0.338 3.652 3.960 0.051 0.000 0.280 503 G C 0.761 175.817 174.900 0.260 0.000 1.047 503 G CA 0.678 45.910 45.100 0.219 0.000 0.869 503 G HN 0.439 nan 8.290 nan 0.000 0.502 504 M N -1.602 118.208 119.600 0.350 0.000 2.279 504 M HA 0.330 4.841 4.480 0.051 0.000 0.306 504 M C 1.732 178.315 176.300 0.471 0.000 0.965 504 M CA -0.293 55.251 55.300 0.406 0.000 1.038 504 M CB 0.243 33.154 32.600 0.517 0.000 1.636 504 M HN 0.182 nan 8.290 nan 0.000 0.574 505 F N 1.985 122.101 119.950 0.277 0.000 2.113 505 F HA -0.151 4.406 4.527 0.051 0.000 0.297 505 F C 2.399 178.297 175.800 0.163 0.000 1.103 505 F CA 2.206 60.388 58.000 0.303 0.000 1.248 505 F CB -0.125 39.003 39.000 0.213 0.000 0.999 505 F HN 0.168 nan 8.300 nan 0.000 0.475 506 T N -3.687 110.836 114.554 -0.051 0.000 2.990 506 T HA 0.162 4.543 4.350 0.051 0.000 0.249 506 T C 1.128 175.702 174.700 -0.210 0.000 1.039 506 T CA 0.407 62.347 62.100 -0.267 0.000 1.036 506 T CB -1.038 67.736 68.868 -0.156 0.000 0.994 506 T HN 0.287 nan 8.240 nan 0.000 0.489 507 T N 0.728 115.234 114.554 -0.078 0.000 2.732 507 T HA 0.294 4.674 4.350 0.051 0.000 0.287 507 T C 0.888 175.536 174.700 -0.085 0.000 0.993 507 T CA -0.630 61.433 62.100 -0.062 0.000 0.966 507 T CB 0.361 69.241 68.868 0.020 0.000 1.047 507 T HN -0.016 nan 8.240 nan 0.000 0.527 508 N N -0.434 118.233 118.700 -0.056 0.000 2.461 508 N HA 0.026 4.797 4.740 0.051 0.000 0.188 508 N C 1.460 176.986 175.510 0.026 0.000 1.134 508 N CA 0.131 53.151 53.050 -0.051 0.000 0.878 508 N CB -0.114 38.344 38.487 -0.049 0.000 0.972 508 N HN 0.649 nan 8.380 nan 0.000 0.456 509 K N -0.149 120.297 120.400 0.076 0.000 2.280 509 K HA -0.105 4.245 4.320 0.051 0.000 0.202 509 K C -0.297 176.445 176.600 0.237 0.000 1.047 509 K CA 0.868 57.236 56.287 0.136 0.000 0.942 509 K CB 0.219 32.815 32.500 0.159 0.000 0.739 509 K HN 0.251 nan 8.250 nan 0.000 0.457 510 Y N -0.074 120.263 120.300 0.061 0.000 2.287 510 Y HA 0.258 4.837 4.550 0.050 0.000 0.321 510 Y C -1.952 173.959 175.900 0.017 0.000 1.173 510 Y CA -1.273 56.897 58.100 0.117 0.000 1.124 510 Y CB 0.960 39.575 38.460 0.259 0.000 1.201 510 Y HN -0.245 nan 8.280 nan 0.000 0.421 511 L N 6.875 128.135 121.223 0.060 0.000 2.319 511 L HA 0.444 4.815 4.340 0.051 0.000 0.281 511 L C -1.044 175.693 176.870 -0.221 0.000 1.005 511 L CA -0.681 53.963 54.840 -0.328 0.000 0.828 511 L CB 0.818 42.740 42.059 -0.227 0.000 1.227 511 L HN 0.618 nan 8.230 nan 0.000 0.415 512 W N 2.259 123.336 121.300 -0.370 0.000 2.655 512 W HA 0.515 5.208 4.660 0.055 0.000 0.358 512 W C -0.236 176.180 176.519 -0.172 0.000 1.100 512 W CA -1.185 56.014 57.345 -0.245 0.000 1.195 512 W CB 0.236 29.495 29.460 -0.336 0.000 1.403 512 W HN 0.481 nan 8.180 nan 0.000 0.589 513 D N 0.177 120.660 120.400 0.139 0.000 2.487 513 D HA -0.140 4.530 4.640 0.051 0.000 0.243 513 D C -0.133 176.214 176.300 0.079 0.000 1.154 513 D CA 0.193 54.151 54.000 -0.070 0.000 0.876 513 D CB 0.053 40.833 40.800 -0.033 0.000 1.161 513 D HN 0.879 nan 8.370 nan 0.000 0.478 514 W N -0.283 121.013 121.300 -0.007 0.000 2.046 514 W HA -0.234 4.456 4.660 0.050 0.000 0.263 514 W C 0.649 177.096 176.519 -0.120 0.000 1.048 514 W CA 0.564 57.895 57.345 -0.022 0.000 0.474 514 W CB -1.534 27.967 29.460 0.067 0.000 2.069 514 W HN 0.476 nan 8.180 nan 0.000 1.264 515 K N 1.441 121.695 120.400 -0.243 0.000 2.401 515 K HA 0.394 4.745 4.320 0.051 0.000 0.278 515 K C 1.390 177.741 176.600 -0.414 0.000 1.018 515 K CA 1.031 56.984 56.287 -0.557 0.000 0.981 515 K CB 0.421 32.020 32.500 -1.502 0.000 0.933 515 K HN 0.435 nan 8.250 nan 0.000 0.477 516 G N 2.620 111.196 108.800 -0.374 0.000 2.168 516 G HA2 -0.296 3.695 3.960 0.051 0.000 0.263 516 G HA3 -0.296 3.695 3.960 0.051 0.000 0.263 516 G C 0.774 175.559 174.900 -0.192 0.000 0.977 516 G CA 0.464 45.362 45.100 -0.337 0.000 0.659 516 G HN 1.554 nan 8.290 nan 0.000 0.533 517 G N -1.736 107.023 108.800 -0.068 0.000 2.175 517 G HA2 0.229 4.219 3.960 0.051 0.000 0.244 517 G HA3 0.229 4.219 3.960 0.051 0.000 0.244 517 G C 0.658 175.631 174.900 0.123 0.000 0.982 517 G CA 1.176 46.315 45.100 0.065 0.000 0.641 517 G HN 2.303 nan 8.290 nan 0.000 0.527 518 A N 0.687 123.481 122.820 -0.044 0.000 2.301 518 A HA 0.745 5.095 4.320 0.051 0.000 0.312 518 A C 1.529 178.835 177.584 -0.464 0.000 1.182 518 A CA 0.395 52.330 52.037 -0.169 0.000 0.826 518 A CB 0.357 19.230 19.000 -0.212 0.000 1.134 518 A HN 1.149 nan 8.150 nan 0.000 0.501 519 M N 1.793 120.915 119.600 -0.797 0.000 2.106 519 M HA -0.166 4.345 4.480 0.051 0.000 0.259 519 M C 1.162 176.858 176.300 -1.007 0.000 1.068 519 M CA 2.444 56.754 55.300 -1.649 0.000 1.100 519 M CB -0.402 31.551 32.600 -1.079 0.000 1.351 519 M HN 0.749 nan 8.290 nan 0.000 0.404 520 N N 1.017 119.388 118.700 -0.549 0.000 2.336 520 N HA 0.171 4.941 4.740 0.051 0.000 0.189 520 N C 0.066 175.380 175.510 -0.325 0.000 1.113 520 N CA 0.787 53.621 53.050 -0.361 0.000 0.858 520 N CB 0.565 38.910 38.487 -0.238 0.000 0.970 520 N HN 0.592 nan 8.380 nan 0.000 0.471 521 G N 0.160 108.729 108.800 -0.384 0.000 2.907 521 G HA2 -0.136 3.855 3.960 0.051 0.000 0.686 521 G HA3 -0.136 3.855 3.960 0.051 0.000 0.686 521 G C -0.891 173.797 174.900 -0.352 0.000 1.115 521 G CA -0.245 44.609 45.100 -0.411 0.000 0.760 521 G HN 0.213 nan 8.290 nan 0.000 0.620 522 T N 0.348 114.669 114.554 -0.387 0.000 2.889 522 T HA 0.809 5.189 4.350 0.051 0.000 0.315 522 T C 0.750 175.226 174.700 -0.372 0.000 1.291 522 T CA 0.715 62.627 62.100 -0.313 0.000 1.028 522 T CB 1.258 69.985 68.868 -0.236 0.000 1.235 522 T HN 2.167 nan 8.240 nan 0.000 0.491 523 S N 1.528 117.044 115.700 -0.307 0.000 2.608 523 S HA 0.733 5.234 4.470 0.051 0.000 0.261 523 S C 0.385 174.794 174.600 -0.320 0.000 1.314 523 S CA -0.047 57.961 58.200 -0.321 0.000 0.992 523 S CB 0.673 63.737 63.200 -0.227 0.000 0.935 523 S HN 1.271 nan 8.310 nan 0.000 0.564 524 V N -2.912 116.796 119.914 -0.344 0.000 3.167 524 V HA 0.928 5.079 4.120 0.051 0.000 0.310 524 V C 0.134 176.059 176.094 -0.281 0.000 1.207 524 V CA -1.166 60.924 62.300 -0.351 0.000 1.059 524 V CB 0.826 32.322 31.823 -0.545 0.000 1.079 524 V HN 1.403 nan 8.190 nan 0.000 0.446 525 A N 1.138 123.786 122.820 -0.287 0.000 2.540 525 A HA 0.421 4.771 4.320 0.051 0.000 0.239 525 A C 1.556 178.908 177.584 -0.386 0.000 1.061 525 A CA 0.509 52.315 52.037 -0.385 0.000 0.758 525 A CB 0.126 18.684 19.000 -0.737 0.000 0.991 525 A HN 2.066 nan 8.150 nan 0.000 0.502 526 S N 1.481 117.049 115.700 -0.220 0.000 2.469 526 S HA -0.228 4.273 4.470 0.051 0.000 0.238 526 S C 1.372 175.940 174.600 -0.054 0.000 0.998 526 S CA 1.594 59.738 58.200 -0.094 0.000 0.957 526 S CB -0.808 62.383 63.200 -0.016 0.000 0.764 526 S HN 1.147 nan 8.310 nan 0.000 0.514 527 Y N -0.722 119.510 120.300 -0.113 0.000 2.616 527 Y HA 0.289 4.869 4.550 0.051 0.000 0.296 527 Y C 1.396 177.186 175.900 -0.183 0.000 1.154 527 Y CA -0.569 57.419 58.100 -0.187 0.000 1.325 527 Y CB -1.069 37.166 38.460 -0.376 0.000 1.007 527 Y HN 0.183 nan 8.280 nan 0.000 0.542 528 Y N 1.227 121.378 120.300 -0.247 0.000 2.578 528 Y HA 0.021 4.602 4.550 0.051 0.000 0.297 528 Y C 1.454 177.501 175.900 0.245 0.000 1.176 528 Y CA 0.164 58.224 58.100 -0.067 0.000 1.315 528 Y CB -0.394 37.782 38.460 -0.474 0.000 1.031 528 Y HN 0.304 nan 8.280 nan 0.000 0.524 529 N N 0.476 119.386 118.700 0.349 0.000 2.550 529 N HA -0.060 4.710 4.740 0.051 0.000 0.186 529 N C -0.137 175.539 175.510 0.277 0.000 1.110 529 N CA 0.871 54.147 53.050 0.377 0.000 0.912 529 N CB 0.146 38.795 38.487 0.270 0.000 0.968 529 N HN 0.320 nan 8.380 nan 0.000 0.448 530 K N -0.079 120.513 120.400 0.319 0.000 2.427 530 K HA 0.265 4.615 4.320 0.051 0.000 0.252 530 K C -1.140 175.679 176.600 0.366 0.000 0.931 530 K CA -0.629 55.825 56.287 0.280 0.000 0.793 530 K CB 1.737 34.420 32.500 0.305 0.000 1.211 530 K HN -0.140 nan 8.250 nan 0.000 0.426 531 Y N 2.711 123.069 120.300 0.097 0.000 2.326 531 Y HA 0.114 4.694 4.550 0.050 0.000 0.333 531 Y C -1.719 174.206 175.900 0.042 0.000 1.240 531 Y CA -1.244 56.840 58.100 -0.026 0.000 1.365 531 Y CB 0.411 38.475 38.460 -0.660 0.000 1.289 531 Y HN 0.405 nan 8.280 nan 0.000 0.548 532 P HA 0.100 nan 4.420 nan 0.000 0.276 532 P C -0.713 176.582 177.300 -0.008 0.000 1.244 532 P CA -0.208 62.610 63.100 -0.470 0.000 0.801 532 P CB 1.131 32.102 31.700 -1.215 0.000 1.006 533 I N 2.395 122.909 120.570 -0.093 0.000 2.496 533 I HA 0.150 4.350 4.170 0.051 0.000 0.285 533 I C -1.982 173.929 176.117 -0.345 0.000 1.080 533 I CA -2.541 58.587 61.300 -0.288 0.000 1.404 533 I CB -0.347 37.508 38.000 -0.241 0.000 1.403 533 I HN 0.143 nan 8.210 nan 0.000 0.539 534 P HA -0.066 nan 4.420 nan 0.000 0.262 534 P C 1.143 178.306 177.300 -0.229 0.000 1.182 534 P CA 0.262 63.173 63.100 -0.315 0.000 0.761 534 P CB 0.722 32.211 31.700 -0.353 0.000 0.795 535 V N 3.585 123.420 119.914 -0.131 0.000 2.568 535 V HA -0.249 3.901 4.120 0.051 0.000 0.253 535 V C 1.946 177.996 176.094 -0.073 0.000 1.072 535 V CA 2.762 65.010 62.300 -0.086 0.000 1.084 535 V CB -1.006 30.790 31.823 -0.045 0.000 0.676 535 V HN 0.712 nan 8.190 nan 0.000 0.469 536 S N -0.775 114.883 115.700 -0.072 0.000 2.382 536 S HA -0.236 4.264 4.470 0.051 0.000 0.228 536 S C 1.777 176.351 174.600 -0.042 0.000 1.027 536 S CA 1.712 59.889 58.200 -0.040 0.000 0.991 536 S CB -0.588 62.603 63.200 -0.015 0.000 0.823 536 S HN 0.705 nan 8.310 nan 0.000 0.469 537 D N 0.787 121.136 120.400 -0.086 0.000 2.289 537 D HA 0.110 4.780 4.640 0.051 0.000 0.207 537 D C 1.758 178.021 176.300 -0.062 0.000 0.966 537 D CA 0.374 54.340 54.000 -0.056 0.000 0.868 537 D CB -0.141 40.614 40.800 -0.076 0.000 0.943 537 D HN 0.296 nan 8.370 nan 0.000 0.514 538 I N 1.049 121.564 120.570 -0.091 0.000 2.226 538 I HA -0.195 4.006 4.170 0.051 0.000 0.245 538 I C 1.633 177.727 176.117 -0.037 0.000 1.100 538 I CA 1.018 62.279 61.300 -0.064 0.000 1.374 538 I CB -0.904 37.056 38.000 -0.067 0.000 1.057 538 I HN 0.138 nan 8.210 nan 0.000 0.413 539 N N 0.900 119.580 118.700 -0.033 0.000 2.354 539 N HA -0.100 4.670 4.740 0.051 0.000 0.179 539 N C 1.448 176.949 175.510 -0.015 0.000 1.021 539 N CA 0.945 53.983 53.050 -0.021 0.000 0.887 539 N CB -0.396 38.080 38.487 -0.017 0.000 0.974 539 N HN 0.552 nan 8.380 nan 0.000 0.437 540 N N -0.005 118.687 118.700 -0.013 0.000 2.395 540 N HA -0.026 4.744 4.740 0.051 0.000 0.175 540 N C -0.075 175.432 175.510 -0.005 0.000 1.029 540 N CA 0.186 53.233 53.050 -0.006 0.000 0.897 540 N CB 0.234 38.723 38.487 0.003 0.000 0.991 540 N HN 0.022 nan 8.380 nan 0.000 0.441 541 N N 1.147 119.843 118.700 -0.006 0.000 2.569 541 N HA 0.093 4.864 4.740 0.051 0.000 0.254 541 N C 0.417 175.921 175.510 -0.010 0.000 1.004 541 N CA -0.352 52.695 53.050 -0.005 0.000 0.904 541 N CB 0.799 39.289 38.487 0.006 0.000 1.165 541 N HN 0.156 nan 8.380 nan 0.000 0.513 542 R N 2.451 122.945 120.500 -0.011 0.000 2.285 542 R HA 0.012 4.382 4.340 0.051 0.000 0.213 542 R C 0.277 176.572 176.300 -0.009 0.000 1.068 542 R CA 1.018 57.112 56.100 -0.011 0.000 1.004 542 R CB -0.276 30.018 30.300 -0.010 0.000 0.873 542 R HN 0.455 nan 8.270 nan 0.000 0.467 543 N N -0.169 118.526 118.700 -0.008 0.000 2.409 543 N HA 0.009 4.779 4.740 0.051 0.000 0.179 543 N C 0.045 175.551 175.510 -0.007 0.000 1.032 543 N CA 0.260 53.306 53.050 -0.007 0.000 0.898 543 N CB 0.090 38.573 38.487 -0.006 0.000 0.971 543 N HN 0.102 nan 8.380 nan 0.000 0.441 544 M N 0.866 120.461 119.600 -0.008 0.000 2.274 544 M HA 0.190 4.701 4.480 0.051 0.000 0.344 544 M C 0.225 176.518 176.300 -0.012 0.000 1.161 544 M CA -0.211 55.084 55.300 -0.009 0.000 1.126 544 M CB 1.095 33.688 32.600 -0.011 0.000 1.522 544 M HN -0.074 nan 8.290 nan 0.000 0.461 545 S N 1.327 117.024 115.700 -0.005 0.000 2.526 545 S HA 0.590 5.090 4.470 0.051 0.000 0.293 545 S C -0.695 173.909 174.600 0.007 0.000 1.092 545 S CA -0.933 57.267 58.200 -0.000 0.000 0.980 545 S CB 2.299 65.503 63.200 0.007 0.000 1.048 545 S HN 0.563 nan 8.310 nan 0.000 0.483 546 Q N 1.914 121.718 119.800 0.007 0.000 2.373 546 Q HA 0.331 4.702 4.340 0.051 0.000 0.255 546 Q C -0.259 175.784 176.000 0.073 0.000 0.980 546 Q CA 0.257 56.074 55.803 0.023 0.000 0.882 546 Q CB 0.418 29.168 28.738 0.019 0.000 1.249 546 Q HN 0.739 nan 8.270 nan 0.000 0.438 547 N N 2.037 120.819 118.700 0.136 0.000 2.444 547 N HA 0.032 4.803 4.740 0.051 0.000 0.255 547 N C -0.663 174.953 175.510 0.178 0.000 1.255 547 N CA -0.037 53.134 53.050 0.202 0.000 0.933 547 N CB 0.455 39.136 38.487 0.323 0.000 1.143 547 N HN 0.589 nan 8.380 nan 0.000 0.453 548 E N -0.152 120.105 120.200 0.095 0.000 2.467 548 E HA 0.114 4.495 4.350 0.051 0.000 0.264 548 E C 1.009 177.453 176.600 -0.260 0.000 1.020 548 E CA 0.710 57.092 56.400 -0.031 0.000 0.945 548 E CB 0.203 29.903 29.700 0.001 0.000 0.942 548 E HN 0.777 nan 8.360 nan 0.000 0.449 549 G N 1.539 110.061 108.800 -0.464 0.000 2.417 549 G HA2 -0.327 3.663 3.960 0.051 0.000 0.233 549 G HA3 -0.327 3.663 3.960 0.051 0.000 0.233 549 G C -0.096 174.015 174.900 -1.316 0.000 1.103 549 G CA 0.210 44.593 45.100 -1.195 0.000 0.647 549 G HN 0.508 nan 8.290 nan 0.000 0.512 550 Y N 1.567 121.458 120.300 -0.682 0.000 2.314 550 Y HA 0.617 5.197 4.550 0.051 0.000 0.334 550 Y C 1.201 176.965 175.900 -0.226 0.000 1.266 550 Y CA 0.269 58.136 58.100 -0.389 0.000 1.391 550 Y CB 0.742 39.102 38.460 -0.167 0.000 1.306 550 Y HN 0.239 nan 8.280 nan 0.000 0.558 551 K N 0.000 120.425 120.400 0.041 0.000 2.780 551 K HA 0.000 4.351 4.320 0.051 0.000 0.191 551 K CA 0.000 56.292 56.287 0.009 0.000 0.838 551 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543