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 3ck7_1_D DATA FIRST_RESID 40 DATA SEQUENCE GSFDQQGVFV KGYAMLGVTX XXXXXXXXXX XXXDEGESGF YRTTFNCNEL DATA SEQUENCE PTDECLWAWQ KNQDIPQLTS ISWSPSSQRT EWVYVRLGYD ITQYNFFLDQ DATA SEQUENCE TEGMTDAETL RQRAEIRFLR ALHYWYFLDL FGKAPFKEHF SNDLPVEKKG DATA SEQUENCE TELYTYIQNE LNEIEADMYE PRQAPFGRAD KAANWLLRAR LYLNAGVYTG DATA SEQUENCE QTDYAKAEEY ASKVIGSAYK LCTNYSELFM ADNDENENAM QEIILPIRQD DATA SEQUENCE GVKTRNYGGS TYLVCGTRVA GMPRMGTTNG WSCIFARAAM VQKFFSNLED DATA SEQUENCE VPMLPADVEI PTKGLDTDEQ IDAFDAEHGI RTEDMIKAAG DDRALLYSGV DATA SEQUENCE GGGRRKIQTD AISGFTDGLS IVKWQNYRSD GKPVSHATYP DTDIPLFRLA DATA SEQUENCE EAYLTRAEAI FRQGGDATGD INELRKRANC TRKVQTVTEQ ELIDEWAREF DATA SEQUENCE YLEGRRRSDL VRFGMFTTNK YLWDWKGGAM NGTSVASYYN KYPIPVSDIN DATA SEQUENCE NNRNMSQNEG YK 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 40 G C 0.000 174.944 174.900 0.073 0.000 0.946 40 G CA 0.000 45.139 45.100 0.064 0.000 0.502 41 S N -1.036 114.730 115.700 0.110 0.000 2.733 41 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 41 S C 0.312 174.988 174.600 0.126 0.000 1.062 41 S CA -0.385 57.872 58.200 0.094 0.000 1.256 41 S CB -0.033 63.216 63.200 0.082 0.000 1.187 41 S HN 0.776 nan 8.310 nan 0.000 0.666 42 F N 4.399 124.378 119.950 0.047 0.000 2.571 42 F HA 0.359 4.886 4.527 -0.000 0.000 0.390 42 F C 0.063 175.887 175.800 0.039 0.000 1.043 42 F CA -0.517 57.518 58.000 0.058 0.000 1.164 42 F CB 0.193 39.178 39.000 -0.025 0.000 1.049 42 F HN 0.133 nan 8.300 nan 0.000 0.552 43 D N 5.759 125.815 120.400 -0.573 0.000 2.499 43 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 43 D C 1.152 177.000 176.300 -0.754 0.000 1.124 43 D CA -0.041 53.663 54.000 -0.493 0.000 0.938 43 D CB 0.614 41.295 40.800 -0.197 0.000 1.014 43 D HN 0.802 nan 8.370 nan 0.000 0.517 44 Q N 1.695 120.888 119.800 -1.011 0.000 2.118 44 Q HA -0.355 3.985 4.340 -0.000 0.000 0.211 44 Q C 1.403 177.409 176.000 0.009 0.000 0.998 44 Q CA 1.790 57.264 55.803 -0.548 0.000 0.872 44 Q CB 0.184 28.847 28.738 -0.126 0.000 0.925 44 Q HN 0.427 nan 8.270 nan 0.000 0.414 45 Q N -0.610 119.181 119.800 -0.015 0.000 2.084 45 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 45 Q C 1.838 177.913 176.000 0.125 0.000 0.978 45 Q CA 1.979 57.844 55.803 0.103 0.000 0.844 45 Q CB -0.798 27.968 28.738 0.048 0.000 0.898 45 Q HN 0.507 nan 8.270 nan 0.000 0.426 46 G N -0.804 108.011 108.800 0.026 0.000 2.402 46 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 46 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 46 G C 1.414 176.359 174.900 0.074 0.000 1.162 46 G CA 0.959 46.078 45.100 0.031 0.000 0.777 46 G HN 0.306 nan 8.290 nan 0.000 0.539 47 V N 0.378 120.360 119.914 0.113 0.000 2.427 47 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 47 V C 2.304 178.522 176.094 0.206 0.000 1.051 47 V CA 1.553 63.995 62.300 0.236 0.000 1.048 47 V CB -0.626 31.491 31.823 0.489 0.000 0.666 47 V HN 0.342 nan 8.190 nan 0.000 0.456 48 F N 1.053 121.040 119.950 0.063 0.000 2.102 48 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 48 F C 2.252 178.055 175.800 0.005 0.000 1.105 48 F CA 1.770 59.686 58.000 -0.141 0.000 1.239 48 F CB -0.488 38.492 39.000 -0.032 0.000 0.991 48 F HN -0.031 nan 8.300 nan 0.000 0.474 49 V N 0.900 120.807 119.914 -0.010 0.000 2.407 49 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 49 V C 2.500 178.549 176.094 -0.074 0.000 1.055 49 V CA 2.269 64.518 62.300 -0.086 0.000 1.049 49 V CB -0.852 30.972 31.823 0.002 0.000 0.662 49 V HN 0.363 nan 8.190 nan 0.000 0.455 50 K N 0.422 120.801 120.400 -0.036 0.000 2.097 50 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 50 K C 2.183 178.743 176.600 -0.065 0.000 1.050 50 K CA 1.537 57.804 56.287 -0.034 0.000 0.938 50 K CB -0.591 31.907 32.500 -0.003 0.000 0.718 50 K HN 0.463 nan 8.250 nan 0.000 0.442 51 G N 0.082 108.825 108.800 -0.095 0.000 2.469 51 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 51 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 51 G C 1.147 176.008 174.900 -0.063 0.000 1.150 51 G CA 1.025 46.093 45.100 -0.054 0.000 0.763 51 G HN 0.346 nan 8.290 nan 0.000 0.561 52 Y N 0.936 121.112 120.300 -0.208 0.000 2.286 52 Y HA 0.223 4.773 4.550 -0.000 0.000 0.293 52 Y C 3.074 178.889 175.900 -0.140 0.000 1.124 52 Y CA 0.595 58.577 58.100 -0.197 0.000 1.178 52 Y CB -0.186 38.089 38.460 -0.308 0.000 1.010 52 Y HN 0.257 nan 8.280 nan 0.000 0.536 53 A N -0.015 122.818 122.820 0.023 0.000 1.978 53 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 53 A C 2.156 179.727 177.584 -0.023 0.000 1.170 53 A CA 1.731 53.760 52.037 -0.014 0.000 0.636 53 A CB -0.814 18.166 19.000 -0.032 0.000 0.810 53 A HN 0.466 nan 8.150 nan 0.000 0.448 54 M N -0.606 118.971 119.600 -0.039 0.000 2.435 54 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 54 M C 1.635 177.914 176.300 -0.036 0.000 1.065 54 M CA 0.967 56.245 55.300 -0.038 0.000 1.076 54 M CB -0.454 32.094 32.600 -0.087 0.000 1.403 54 M HN 0.396 nan 8.290 nan 0.000 0.454 55 L N -1.374 119.803 121.223 -0.077 0.000 2.240 55 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 55 L C 2.296 179.239 176.870 0.121 0.000 1.106 55 L CA 0.934 55.705 54.840 -0.116 0.000 0.793 55 L CB -0.463 41.516 42.059 -0.133 0.000 0.927 55 L HN 0.367 nan 8.230 nan 0.000 0.446 56 G N -0.932 107.898 108.800 0.049 0.000 2.944 56 G HA2 0.293 4.252 3.960 -0.000 0.000 0.223 56 G HA3 0.293 4.252 3.960 -0.000 0.000 0.223 56 G C 0.229 175.119 174.900 -0.016 0.000 1.071 56 G CA 0.509 45.626 45.100 0.028 0.000 0.806 56 G HN 0.100 nan 8.290 nan 0.000 0.538 57 V N -1.069 118.829 119.914 -0.027 0.000 3.001 57 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 57 V C 0.023 176.078 176.094 -0.065 0.000 1.099 57 V CA -0.221 62.037 62.300 -0.069 0.000 0.989 57 V CB 1.213 32.985 31.823 -0.086 0.000 1.040 57 V HN 0.202 nan 8.190 nan 0.000 0.434 74 E N 1.762 121.860 120.200 -0.169 0.000 2.085 74 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 74 E C 1.558 178.048 176.600 -0.183 0.000 0.994 74 E CA 1.635 57.931 56.400 -0.173 0.000 0.801 74 E CB -0.233 29.405 29.700 -0.103 0.000 0.743 74 E HN 0.526 nan 8.360 nan 0.000 0.453 75 G N 0.146 108.889 108.800 -0.095 0.000 2.625 75 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 75 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 75 G C 1.233 176.015 174.900 -0.197 0.000 1.132 75 G CA 0.224 45.319 45.100 -0.010 0.000 0.782 75 G HN 0.224 nan 8.290 nan 0.000 0.538 76 E N 0.312 120.254 120.200 -0.430 0.000 2.431 76 E HA -0.016 4.334 4.350 -0.000 0.000 0.200 76 E C 2.174 178.246 176.600 -0.881 0.000 0.995 76 E CA 0.596 56.566 56.400 -0.717 0.000 0.915 76 E CB 0.393 29.414 29.700 -1.131 0.000 0.930 76 E HN 0.516 nan 8.360 nan 0.000 0.496 77 S N 0.042 115.302 115.700 -0.732 0.000 2.597 77 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 77 S C 1.011 175.433 174.600 -0.296 0.000 0.955 77 S CA -0.219 57.638 58.200 -0.573 0.000 0.933 77 S CB 0.250 63.146 63.200 -0.506 0.000 0.788 77 S HN 0.092 nan 8.310 nan 0.000 0.488 78 G N 0.880 109.530 108.800 -0.251 0.000 2.594 78 G HA2 0.351 4.311 3.960 -0.000 0.000 0.243 78 G HA3 0.351 4.311 3.960 -0.000 0.000 0.243 78 G C 0.235 175.085 174.900 -0.085 0.000 1.229 78 G CA -0.588 44.438 45.100 -0.124 0.000 0.843 78 G HN 0.267 nan 8.290 nan 0.000 0.578 79 F N 1.529 121.416 119.950 -0.105 0.000 2.069 79 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 79 F C 2.176 177.887 175.800 -0.148 0.000 1.113 79 F CA 2.072 59.999 58.000 -0.122 0.000 1.214 79 F CB -0.357 38.611 39.000 -0.054 0.000 0.978 79 F HN 0.528 nan 8.300 nan 0.000 0.474 80 Y N 0.918 121.072 120.300 -0.242 0.000 2.200 80 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 80 Y C 2.848 178.566 175.900 -0.304 0.000 1.137 80 Y CA 2.106 60.020 58.100 -0.310 0.000 1.163 80 Y CB -0.539 37.916 38.460 -0.009 0.000 0.988 80 Y HN 0.088 nan 8.280 nan 0.000 0.518 81 R N -0.296 120.072 120.500 -0.220 0.000 2.075 81 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 81 R C 2.213 178.318 176.300 -0.324 0.000 1.126 81 R CA 2.036 57.896 56.100 -0.400 0.000 0.963 81 R CB -0.495 29.475 30.300 -0.550 0.000 0.858 81 R HN 0.527 nan 8.270 nan 0.000 0.435 82 T N -2.110 112.247 114.554 -0.328 0.000 2.857 82 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 82 T C 1.979 176.480 174.700 -0.331 0.000 1.048 82 T CA 1.553 63.497 62.100 -0.259 0.000 1.139 82 T CB -0.620 68.128 68.868 -0.200 0.000 0.874 82 T HN 0.435 nan 8.240 nan 0.000 0.455 83 T N -0.367 113.874 114.554 -0.522 0.000 2.812 83 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 83 T C 1.651 176.153 174.700 -0.329 0.000 1.042 83 T CA 0.743 62.514 62.100 -0.548 0.000 1.140 83 T CB -0.950 67.319 68.868 -0.998 0.000 0.870 83 T HN 0.306 nan 8.240 nan 0.000 0.445 84 F N 3.448 123.088 119.950 -0.516 0.000 2.069 84 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 84 F C 2.040 177.766 175.800 -0.122 0.000 1.113 84 F CA 1.607 59.402 58.000 -0.342 0.000 1.214 84 F CB -0.692 38.039 39.000 -0.449 0.000 0.978 84 F HN 0.040 nan 8.300 nan 0.000 0.474 85 N N 0.097 118.906 118.700 0.181 0.000 2.104 85 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 85 N C 2.001 177.508 175.510 -0.006 0.000 1.024 85 N CA 1.828 54.965 53.050 0.146 0.000 0.853 85 N CB -1.157 37.381 38.487 0.084 0.000 1.008 85 N HN 0.365 nan 8.380 nan 0.000 0.424 86 C N 0.337 119.555 119.300 -0.138 0.000 2.432 86 C HA 0.007 4.467 4.460 -0.000 0.000 0.280 86 C C 1.859 176.839 174.990 -0.016 0.000 1.353 86 C CA 0.369 59.281 59.018 -0.177 0.000 1.766 86 C CB -1.334 26.065 27.740 -0.568 0.000 1.924 86 C HN 0.517 nan 8.230 nan 0.000 0.509 87 N N -0.463 118.170 118.700 -0.111 0.000 2.280 87 N HA 0.011 4.751 4.740 -0.000 0.000 0.192 87 N C 1.369 176.791 175.510 -0.146 0.000 1.109 87 N CA 0.188 53.170 53.050 -0.113 0.000 0.855 87 N CB 0.277 38.695 38.487 -0.115 0.000 0.974 87 N HN 0.546 nan 8.380 nan 0.000 0.482 88 E N 0.254 120.356 120.200 -0.163 0.000 2.905 88 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 88 E C 1.787 178.418 176.600 0.052 0.000 1.016 88 E CA 0.022 56.325 56.400 -0.162 0.000 1.307 88 E CB -0.027 29.348 29.700 -0.541 0.000 1.255 88 E HN 0.130 nan 8.360 nan 0.000 0.527 89 L N 1.626 122.931 121.223 0.136 0.000 2.189 89 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 89 L C -0.766 176.266 176.870 0.271 0.000 1.097 89 L CA 1.378 56.354 54.840 0.226 0.000 0.764 89 L CB -1.287 40.917 42.059 0.242 0.000 0.900 89 L HN 0.117 nan 8.230 nan 0.000 0.436 90 P HA 0.026 nan 4.420 nan 0.000 0.257 90 P C 0.732 178.323 177.300 0.485 0.000 1.241 90 P CA 0.405 63.783 63.100 0.464 0.000 0.816 90 P CB 0.149 32.282 31.700 0.722 0.000 1.150 91 T N -2.065 112.658 114.554 0.280 0.000 2.833 91 T HA 0.117 4.467 4.350 -0.000 0.000 0.292 91 T C 0.984 175.388 174.700 -0.494 0.000 1.031 91 T CA -0.284 61.779 62.100 -0.061 0.000 0.937 91 T CB 0.145 68.945 68.868 -0.114 0.000 1.256 91 T HN -0.049 nan 8.240 nan 0.000 0.551 92 D N -1.161 118.564 120.400 -1.124 0.000 2.340 92 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 92 D C 1.284 177.416 176.300 -0.281 0.000 1.039 92 D CA 0.240 53.642 54.000 -0.996 0.000 0.866 92 D CB -0.143 40.017 40.800 -1.067 0.000 0.913 92 D HN 0.785 nan 8.370 nan 0.000 0.523 93 E N -0.208 119.898 120.200 -0.156 0.000 2.122 93 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 93 E C 1.012 177.659 176.600 0.078 0.000 0.977 93 E CA 0.840 57.251 56.400 0.019 0.000 0.820 93 E CB 0.304 30.064 29.700 0.101 0.000 0.770 93 E HN 0.497 nan 8.360 nan 0.000 0.462 94 C N -1.478 117.855 119.300 0.055 0.000 3.336 94 C HA 0.776 5.236 4.460 -0.000 0.000 0.339 94 C C -1.163 173.798 174.990 -0.049 0.000 1.468 94 C CA -1.250 57.785 59.018 0.028 0.000 1.287 94 C CB 0.779 28.604 27.740 0.141 0.000 1.682 94 C HN 0.147 nan 8.230 nan 0.000 0.451 95 L N 0.662 121.720 121.223 -0.274 0.000 2.434 95 L HA 0.553 4.893 4.340 -0.000 0.000 0.260 95 L C -1.279 175.488 176.870 -0.171 0.000 0.983 95 L CA -0.345 54.316 54.840 -0.298 0.000 0.820 95 L CB 2.092 43.762 42.059 -0.649 0.000 1.361 95 L HN 0.895 nan 8.230 nan 0.000 0.410 96 W N 2.142 123.401 121.300 -0.069 0.000 2.335 96 W HA 0.394 5.054 4.660 -0.000 0.000 0.307 96 W C 0.331 176.911 176.519 0.101 0.000 1.117 96 W CA -0.409 56.999 57.345 0.105 0.000 1.228 96 W CB 1.941 31.523 29.460 0.204 0.000 1.240 96 W HN 0.737 nan 8.180 nan 0.000 0.468 97 A N 5.390 128.124 122.820 -0.144 0.000 2.121 97 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 97 A C 0.207 177.505 177.584 -0.477 0.000 1.154 97 A CA 0.587 52.501 52.037 -0.204 0.000 0.679 97 A CB -0.439 18.389 19.000 -0.286 0.000 0.795 97 A HN 0.614 nan 8.150 nan 0.000 0.458 98 W N 0.430 121.748 121.300 0.029 0.000 2.147 98 W HA 0.421 5.081 4.660 -0.000 0.000 0.325 98 W C 0.664 177.411 176.519 0.381 0.000 0.855 98 W CA -0.669 56.800 57.345 0.207 0.000 1.642 98 W CB 0.504 30.086 29.460 0.202 0.000 1.750 98 W HN 0.193 nan 8.180 nan 0.000 0.359 99 Q N 0.947 120.956 119.800 0.349 0.000 2.439 99 Q HA -0.140 4.200 4.340 -0.000 0.000 0.211 99 Q C 1.407 177.556 176.000 0.249 0.000 0.978 99 Q CA 1.063 57.029 55.803 0.271 0.000 0.897 99 Q CB 0.086 28.899 28.738 0.125 0.000 0.956 99 Q HN 0.569 nan 8.270 nan 0.000 0.483 100 K N 0.428 121.001 120.400 0.287 0.000 2.432 100 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 100 K C 0.340 177.072 176.600 0.220 0.000 1.038 100 K CA -0.106 56.315 56.287 0.223 0.000 0.986 100 K CB 0.057 32.688 32.500 0.218 0.000 0.782 100 K HN 0.320 nan 8.250 nan 0.000 0.485 101 N N 2.764 121.644 118.700 0.300 0.000 2.454 101 N HA -0.065 4.675 4.740 -0.000 0.000 0.254 101 N C -0.287 175.314 175.510 0.152 0.000 1.228 101 N CA -0.127 53.066 53.050 0.239 0.000 0.900 101 N CB 0.475 39.151 38.487 0.315 0.000 1.089 101 N HN 0.181 nan 8.380 nan 0.000 0.449 102 Q N 1.415 121.279 119.800 0.107 0.000 2.286 102 Q HA -0.082 4.258 4.340 -0.000 0.000 0.290 102 Q C -0.450 175.567 176.000 0.029 0.000 1.049 102 Q CA -0.031 55.807 55.803 0.059 0.000 0.923 102 Q CB 0.624 29.379 28.738 0.029 0.000 1.183 102 Q HN 0.656 nan 8.270 nan 0.000 0.383 103 D N 1.452 121.872 120.400 0.034 0.000 3.046 103 D HA -0.201 4.439 4.640 -0.000 0.000 0.210 103 D C 0.272 176.623 176.300 0.084 0.000 1.124 103 D CA 1.187 55.212 54.000 0.042 0.000 0.986 103 D CB -0.484 40.287 40.800 -0.049 0.000 1.118 103 D HN 0.717 nan 8.370 nan 0.000 0.416 104 I N -0.185 120.440 120.570 0.091 0.000 2.286 104 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 104 I C -0.611 175.601 176.117 0.159 0.000 1.104 104 I CA 1.080 62.448 61.300 0.114 0.000 1.397 104 I CB -1.966 36.132 38.000 0.162 0.000 1.072 104 I HN 0.127 nan 8.210 nan 0.000 0.417 105 P HA -0.137 nan 4.420 nan 0.000 0.216 105 P C 1.585 178.970 177.300 0.141 0.000 1.153 105 P CA 1.276 64.452 63.100 0.127 0.000 0.848 105 P CB 0.046 31.807 31.700 0.102 0.000 0.787 106 Q N -0.829 119.074 119.800 0.170 0.000 2.061 106 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 106 Q C 2.032 178.252 176.000 0.368 0.000 0.984 106 Q CA 1.447 57.389 55.803 0.232 0.000 0.846 106 Q CB -1.392 27.526 28.738 0.300 0.000 0.902 106 Q HN 0.184 nan 8.270 nan 0.000 0.421 107 L N -0.496 120.969 121.223 0.404 0.000 2.240 107 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 107 L C 1.998 179.106 176.870 0.397 0.000 1.106 107 L CA 1.458 56.613 54.840 0.525 0.000 0.793 107 L CB -0.495 41.763 42.059 0.332 0.000 0.927 107 L HN 0.218 nan 8.230 nan 0.000 0.446 108 T N -1.440 113.273 114.554 0.264 0.000 2.770 108 T HA -0.104 4.245 4.350 -0.000 0.000 0.263 108 T C 1.625 176.436 174.700 0.184 0.000 1.039 108 T CA 1.558 63.791 62.100 0.222 0.000 1.142 108 T CB -0.156 68.813 68.868 0.167 0.000 0.868 108 T HN 0.470 nan 8.240 nan 0.000 0.435 109 S N 0.830 116.586 115.700 0.093 0.000 2.572 109 S HA 0.316 4.786 4.470 -0.000 0.000 0.228 109 S C 0.641 175.079 174.600 -0.271 0.000 0.963 109 S CA -0.495 57.684 58.200 -0.035 0.000 0.939 109 S CB -0.859 62.326 63.200 -0.025 0.000 0.804 109 S HN 0.531 nan 8.310 nan 0.000 0.480 110 I N 2.114 122.498 120.570 -0.309 0.000 7.316 110 I HA -0.228 3.942 4.170 -0.000 0.000 0.126 110 I C 0.455 175.743 176.117 -1.382 0.000 1.806 110 I CA 0.646 61.366 61.300 -0.967 0.000 2.125 110 I CB -2.209 35.191 38.000 -1.000 0.000 3.572 110 I HN 0.602 nan 8.210 nan 0.000 0.196 111 S N 0.613 115.781 115.700 -0.886 0.000 3.093 111 S HA 0.244 4.714 4.470 -0.000 0.000 0.251 111 S C -0.206 174.376 174.600 -0.030 0.000 0.905 111 S CA -0.859 57.028 58.200 -0.523 0.000 1.124 111 S CB -0.161 62.903 63.200 -0.227 0.000 1.124 111 S HN 0.605 nan 8.310 nan 0.000 0.574 112 W N 2.654 124.126 121.300 0.287 0.000 2.034 112 W HA 0.746 5.406 4.660 -0.000 0.000 0.357 112 W C 0.226 177.017 176.519 0.452 0.000 1.326 112 W CA -0.122 57.426 57.345 0.339 0.000 1.318 112 W CB -0.296 29.369 29.460 0.340 0.000 1.193 112 W HN 0.327 nan 8.180 nan 0.000 0.620 113 S N -0.794 115.270 115.700 0.607 0.000 2.740 113 S HA 0.566 5.036 4.470 -0.000 0.000 0.300 113 S C -2.237 172.525 174.600 0.271 0.000 1.147 113 S CA -1.465 57.001 58.200 0.443 0.000 0.871 113 S CB 1.752 65.114 63.200 0.269 0.000 1.173 113 S HN 0.273 nan 8.310 nan 0.000 0.510 114 P HA 0.002 nan 4.420 nan 0.000 0.228 114 P C 1.080 178.369 177.300 -0.017 0.000 1.151 114 P CA 1.158 64.250 63.100 -0.013 0.000 0.770 114 P CB -0.094 31.592 31.700 -0.023 0.000 0.786 115 S N -2.882 112.833 115.700 0.025 0.000 2.575 115 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 115 S C 0.994 175.570 174.600 -0.040 0.000 0.966 115 S CA -0.344 57.847 58.200 -0.015 0.000 0.911 115 S CB -0.894 62.308 63.200 0.004 0.000 0.780 115 S HN 0.007 nan 8.310 nan 0.000 0.514 116 S N 1.441 117.142 115.700 0.001 0.000 2.673 116 S HA -0.008 4.462 4.470 -0.000 0.000 0.308 116 S C 1.057 175.532 174.600 -0.208 0.000 1.246 116 S CA -0.216 57.961 58.200 -0.038 0.000 1.077 116 S CB 0.441 63.666 63.200 0.042 0.000 0.814 116 S HN 0.552 nan 8.310 nan 0.000 0.503 117 Q N 4.554 124.152 119.800 -0.338 0.000 2.123 117 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 117 Q C 2.254 177.660 176.000 -0.989 0.000 0.966 117 Q CA 1.542 56.930 55.803 -0.691 0.000 0.845 117 Q CB -0.078 28.173 28.738 -0.811 0.000 0.907 117 Q HN 0.709 nan 8.270 nan 0.000 0.439 118 R N -0.424 119.688 120.500 -0.646 0.000 2.148 118 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 118 R C 1.969 178.141 176.300 -0.213 0.000 1.088 118 R CA 1.467 57.372 56.100 -0.325 0.000 0.985 118 R CB -0.142 30.087 30.300 -0.119 0.000 0.880 118 R HN 0.210 nan 8.270 nan 0.000 0.451 119 T N 0.638 115.040 114.554 -0.254 0.000 2.857 119 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 119 T C 1.638 176.318 174.700 -0.034 0.000 1.048 119 T CA 1.174 63.150 62.100 -0.206 0.000 1.139 119 T CB -0.013 68.762 68.868 -0.154 0.000 0.874 119 T HN 0.384 nan 8.240 nan 0.000 0.455 120 E N -0.284 119.841 120.200 -0.125 0.000 2.077 120 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 120 E C 1.872 178.535 176.600 0.105 0.000 0.989 120 E CA 1.001 57.367 56.400 -0.058 0.000 0.800 120 E CB -0.054 29.546 29.700 -0.167 0.000 0.746 120 E HN 0.496 nan 8.360 nan 0.000 0.452 121 W N 0.588 121.874 121.300 -0.023 0.000 2.333 121 W HA -0.182 4.478 4.660 -0.000 0.000 0.316 121 W C 2.408 178.892 176.519 -0.059 0.000 1.215 121 W CA 0.876 58.191 57.345 -0.050 0.000 1.278 121 W CB -1.319 28.082 29.460 -0.097 0.000 1.154 121 W HN 0.090 nan 8.180 nan 0.000 0.486 122 V N -0.260 119.750 119.914 0.161 0.000 2.407 122 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 122 V C 2.109 178.228 176.094 0.041 0.000 1.055 122 V CA 2.143 64.440 62.300 -0.005 0.000 1.049 122 V CB -0.825 30.909 31.823 -0.149 0.000 0.662 122 V HN 0.148 nan 8.190 nan 0.000 0.455 123 Y N 0.336 120.664 120.300 0.047 0.000 2.089 123 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 123 Y C 2.400 178.327 175.900 0.046 0.000 1.139 123 Y CA 2.636 60.736 58.100 -0.001 0.000 1.123 123 Y CB -0.431 37.964 38.460 -0.108 0.000 0.980 123 Y HN 0.113 nan 8.280 nan 0.000 0.493 124 V N 0.887 120.951 119.914 0.249 0.000 2.332 124 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 124 V C 2.428 178.584 176.094 0.104 0.000 1.055 124 V CA 2.221 64.626 62.300 0.176 0.000 1.038 124 V CB -0.787 31.152 31.823 0.193 0.000 0.651 124 V HN 0.330 nan 8.190 nan 0.000 0.450 125 R N 0.675 121.218 120.500 0.072 0.000 2.073 125 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 125 R C 2.025 178.373 176.300 0.079 0.000 1.134 125 R CA 1.845 57.982 56.100 0.061 0.000 0.952 125 R CB -0.956 29.350 30.300 0.010 0.000 0.850 125 R HN 0.476 nan 8.270 nan 0.000 0.433 126 L N -0.436 120.745 121.223 -0.071 0.000 2.083 126 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 126 L C 2.407 179.258 176.870 -0.032 0.000 1.083 126 L CA 1.522 56.270 54.840 -0.154 0.000 0.752 126 L CB -0.853 40.685 42.059 -0.869 0.000 0.899 126 L HN 0.520 nan 8.230 nan 0.000 0.433 127 G N -1.087 107.739 108.800 0.043 0.000 2.404 127 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.215 127 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.215 127 G C 1.475 176.380 174.900 0.009 0.000 1.174 127 G CA 0.690 45.852 45.100 0.104 0.000 0.780 127 G HN 0.353 nan 8.290 nan 0.000 0.537 128 Y N 2.022 122.292 120.300 -0.050 0.000 2.114 128 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 128 Y C 2.417 178.222 175.900 -0.158 0.000 1.165 128 Y CA 2.305 60.361 58.100 -0.073 0.000 1.148 128 Y CB -0.251 38.174 38.460 -0.058 0.000 0.972 128 Y HN 0.221 nan 8.280 nan 0.000 0.504 129 D N 0.405 120.712 120.400 -0.156 0.000 2.123 129 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 129 D C 2.244 178.072 176.300 -0.787 0.000 0.992 129 D CA 2.065 55.766 54.000 -0.498 0.000 0.833 129 D CB -0.407 40.172 40.800 -0.367 0.000 0.954 129 D HN 0.501 nan 8.370 nan 0.000 0.455 130 I N 0.799 121.101 120.570 -0.446 0.000 2.286 130 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 130 I C 2.449 178.450 176.117 -0.193 0.000 1.115 130 I CA 1.442 62.587 61.300 -0.259 0.000 1.392 130 I CB -0.491 37.372 38.000 -0.228 0.000 1.065 130 I HN 0.144 nan 8.210 nan 0.000 0.418 131 T N -1.610 112.807 114.554 -0.229 0.000 2.788 131 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 131 T C 1.857 176.526 174.700 -0.053 0.000 1.044 131 T CA 0.902 62.968 62.100 -0.057 0.000 1.139 131 T CB -0.245 68.589 68.868 -0.056 0.000 0.867 131 T HN 0.219 nan 8.240 nan 0.000 0.454 132 Q N 0.341 119.905 119.800 -0.394 0.000 2.084 132 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 132 Q C 2.160 178.086 176.000 -0.124 0.000 0.978 132 Q CA 1.507 57.090 55.803 -0.366 0.000 0.844 132 Q CB -0.675 27.702 28.738 -0.601 0.000 0.898 132 Q HN 0.704 nan 8.270 nan 0.000 0.426 133 Y N 1.241 121.495 120.300 -0.078 0.000 2.242 133 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 133 Y C 2.054 178.013 175.900 0.098 0.000 1.137 133 Y CA 0.776 58.870 58.100 -0.010 0.000 1.181 133 Y CB -0.646 37.747 38.460 -0.111 0.000 0.989 133 Y HN 0.177 nan 8.280 nan 0.000 0.527 134 N N -0.379 118.454 118.700 0.222 0.000 2.166 134 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 134 N C 1.743 177.376 175.510 0.204 0.000 1.019 134 N CA 1.114 54.288 53.050 0.206 0.000 0.856 134 N CB -0.867 37.739 38.487 0.198 0.000 0.993 134 N HN 0.313 nan 8.380 nan 0.000 0.426 135 F N 0.695 120.624 119.950 -0.036 0.000 2.102 135 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 135 F C 2.150 177.867 175.800 -0.139 0.000 1.105 135 F CA 0.983 58.793 58.000 -0.317 0.000 1.239 135 F CB -0.702 37.850 39.000 -0.746 0.000 0.991 135 F HN 0.002 nan 8.300 nan 0.000 0.474 136 F N 0.599 120.472 119.950 -0.128 0.000 2.134 136 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 136 F C 1.887 177.599 175.800 -0.146 0.000 1.097 136 F CA 1.721 59.667 58.000 -0.089 0.000 1.264 136 F CB -0.502 38.618 39.000 0.199 0.000 1.001 136 F HN -0.019 nan 8.300 nan 0.000 0.479 137 L N -0.204 121.089 121.223 0.117 0.000 2.056 137 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 137 L C 2.203 178.993 176.870 -0.134 0.000 1.078 137 L CA 1.337 56.203 54.840 0.044 0.000 0.749 137 L CB -0.850 41.307 42.059 0.163 0.000 0.901 137 L HN 0.067 nan 8.230 nan 0.000 0.433 138 D N -0.373 119.940 120.400 -0.146 0.000 2.097 138 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 138 D C 2.320 178.374 176.300 -0.411 0.000 0.989 138 D CA 0.992 54.887 54.000 -0.175 0.000 0.827 138 D CB -0.198 40.550 40.800 -0.086 0.000 0.966 138 D HN 0.234 nan 8.370 nan 0.000 0.456 139 Q N -0.146 119.195 119.800 -0.764 0.000 2.297 139 Q HA -0.089 4.251 4.340 -0.000 0.000 0.208 139 Q C 1.876 177.377 176.000 -0.832 0.000 0.981 139 Q CA 1.393 56.536 55.803 -1.099 0.000 0.876 139 Q CB -0.428 26.955 28.738 -2.258 0.000 0.921 139 Q HN 0.480 nan 8.270 nan 0.000 0.446 140 T N -3.557 110.604 114.554 -0.655 0.000 3.054 140 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 140 T C 0.460 175.013 174.700 -0.245 0.000 1.035 140 T CA -0.291 61.549 62.100 -0.434 0.000 0.941 140 T CB 0.322 68.878 68.868 -0.520 0.000 1.026 140 T HN -0.074 nan 8.240 nan 0.000 0.533 141 E N 1.484 121.554 120.200 -0.216 0.000 2.558 141 E HA 0.372 4.722 4.350 -0.000 0.000 0.255 141 E C 1.441 177.981 176.600 -0.100 0.000 0.968 141 E CA 1.459 57.789 56.400 -0.117 0.000 0.939 141 E CB -0.453 29.191 29.700 -0.094 0.000 0.921 141 E HN 0.460 nan 8.360 nan 0.000 0.477 142 G N 3.840 112.602 108.800 -0.064 0.000 2.308 142 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 142 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 142 G C 0.334 175.205 174.900 -0.049 0.000 1.032 142 G CA 0.073 45.142 45.100 -0.052 0.000 0.623 142 G HN 0.531 nan 8.290 nan 0.000 0.506 143 M N 2.067 121.630 119.600 -0.062 0.000 2.249 143 M HA 0.383 4.863 4.480 -0.000 0.000 0.340 143 M C 1.532 177.810 176.300 -0.036 0.000 1.166 143 M CA 1.484 56.753 55.300 -0.051 0.000 1.115 143 M CB 0.732 33.294 32.600 -0.063 0.000 1.606 143 M HN 0.435 nan 8.290 nan 0.000 0.448 144 T N -3.084 111.452 114.554 -0.030 0.000 3.091 144 T HA 0.105 4.455 4.350 -0.000 0.000 0.277 144 T C 0.128 174.813 174.700 -0.026 0.000 0.996 144 T CA -0.766 61.320 62.100 -0.024 0.000 0.897 144 T CB -0.262 68.594 68.868 -0.019 0.000 1.109 144 T HN 0.745 nan 8.240 nan 0.000 0.534 145 D N 1.356 121.739 120.400 -0.028 0.000 2.362 145 D HA 0.328 4.968 4.640 -0.000 0.000 0.242 145 D C 1.452 177.729 176.300 -0.038 0.000 1.132 145 D CA 0.036 54.018 54.000 -0.030 0.000 0.907 145 D CB 1.597 42.380 40.800 -0.028 0.000 1.195 145 D HN 0.103 nan 8.370 nan 0.000 0.429 146 A N 2.114 124.908 122.820 -0.043 0.000 1.859 146 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 146 A C 2.044 179.582 177.584 -0.078 0.000 1.209 146 A CA 2.354 54.355 52.037 -0.060 0.000 0.639 146 A CB -1.012 17.952 19.000 -0.059 0.000 0.835 146 A HN 0.762 nan 8.150 nan 0.000 0.450 147 E N -0.574 119.584 120.200 -0.070 0.000 2.097 147 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 147 E C 2.060 178.599 176.600 -0.102 0.000 1.000 147 E CA 2.178 58.527 56.400 -0.086 0.000 0.804 147 E CB -0.659 29.002 29.700 -0.064 0.000 0.740 147 E HN 0.595 nan 8.360 nan 0.000 0.454 148 T N 0.485 115.000 114.554 -0.065 0.000 2.812 148 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 148 T C 1.849 176.541 174.700 -0.013 0.000 1.042 148 T CA 1.019 63.097 62.100 -0.035 0.000 1.140 148 T CB -0.176 68.674 68.868 -0.029 0.000 0.870 148 T HN 0.126 nan 8.240 nan 0.000 0.445 149 L N 0.557 121.763 121.223 -0.029 0.000 2.131 149 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 149 L C 2.817 179.674 176.870 -0.022 0.000 1.092 149 L CA 1.092 55.922 54.840 -0.016 0.000 0.759 149 L CB -0.394 41.647 42.059 -0.030 0.000 0.903 149 L HN 0.120 nan 8.230 nan 0.000 0.435 150 R N 0.215 120.674 120.500 -0.069 0.000 2.075 150 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 150 R C 2.283 178.573 176.300 -0.017 0.000 1.126 150 R CA 1.411 57.458 56.100 -0.089 0.000 0.963 150 R CB -0.159 30.030 30.300 -0.186 0.000 0.858 150 R HN 0.363 nan 8.270 nan 0.000 0.435 151 Q N -0.460 119.288 119.800 -0.088 0.000 2.046 151 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 151 Q C 2.183 178.287 176.000 0.174 0.000 0.975 151 Q CA 1.628 57.345 55.803 -0.144 0.000 0.836 151 Q CB -0.088 28.392 28.738 -0.429 0.000 0.896 151 Q HN 0.282 nan 8.270 nan 0.000 0.428 152 R N 0.207 120.847 120.500 0.234 0.000 2.127 152 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 152 R C 2.211 178.608 176.300 0.161 0.000 1.134 152 R CA 1.153 57.420 56.100 0.277 0.000 0.975 152 R CB -0.316 30.093 30.300 0.182 0.000 0.865 152 R HN 0.210 nan 8.270 nan 0.000 0.447 153 A N 1.183 124.070 122.820 0.112 0.000 1.873 153 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 153 A C 1.874 179.525 177.584 0.111 0.000 1.186 153 A CA 1.214 53.304 52.037 0.089 0.000 0.616 153 A CB -0.263 18.768 19.000 0.052 0.000 0.823 153 A HN 0.284 nan 8.150 nan 0.000 0.442 154 E N -0.382 119.903 120.200 0.142 0.000 2.110 154 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 154 E C 1.790 178.384 176.600 -0.010 0.000 0.988 154 E CA 0.895 57.384 56.400 0.148 0.000 0.804 154 E CB -0.148 29.749 29.700 0.328 0.000 0.745 154 E HN 0.502 nan 8.360 nan 0.000 0.458 155 I N 0.874 121.418 120.570 -0.043 0.000 2.315 155 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 155 I C 2.178 178.110 176.117 -0.308 0.000 1.117 155 I CA 1.311 62.444 61.300 -0.278 0.000 1.404 155 I CB -0.737 37.199 38.000 -0.107 0.000 1.071 155 I HN 0.078 nan 8.210 nan 0.000 0.419 156 R N -0.254 120.206 120.500 -0.066 0.000 2.115 156 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 156 R C 2.288 178.553 176.300 -0.057 0.000 1.111 156 R CA 1.161 57.246 56.100 -0.025 0.000 0.976 156 R CB -0.492 29.837 30.300 0.049 0.000 0.870 156 R HN 0.239 nan 8.270 nan 0.000 0.445 157 F N 1.651 121.515 119.950 -0.143 0.000 2.102 157 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 157 F C 1.786 177.480 175.800 -0.176 0.000 1.105 157 F CA 1.447 59.374 58.000 -0.121 0.000 1.239 157 F CB -0.254 38.676 39.000 -0.118 0.000 0.991 157 F HN -0.123 nan 8.300 nan 0.000 0.474 158 L N 0.139 121.096 121.223 -0.444 0.000 2.131 158 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 158 L C 2.710 179.257 176.870 -0.538 0.000 1.092 158 L CA 1.567 56.024 54.840 -0.638 0.000 0.759 158 L CB -0.687 40.794 42.059 -0.962 0.000 0.903 158 L HN 0.171 nan 8.230 nan 0.000 0.435 159 R N 0.302 120.463 120.500 -0.566 0.000 2.115 159 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 159 R C 2.325 178.697 176.300 0.120 0.000 1.100 159 R CA 1.143 57.138 56.100 -0.174 0.000 0.980 159 R CB -0.113 30.185 30.300 -0.005 0.000 0.875 159 R HN 0.302 nan 8.270 nan 0.000 0.445 160 A N 1.244 124.095 122.820 0.051 0.000 1.898 160 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 160 A C 1.997 179.664 177.584 0.139 0.000 1.181 160 A CA 1.055 53.186 52.037 0.156 0.000 0.620 160 A CB -0.567 18.413 19.000 -0.034 0.000 0.819 160 A HN 0.374 nan 8.150 nan 0.000 0.442 161 L N -0.481 120.681 121.223 -0.102 0.000 2.012 161 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 161 L C 2.211 179.296 176.870 0.358 0.000 1.073 161 L CA 2.586 57.448 54.840 0.036 0.000 0.748 161 L CB -1.025 40.923 42.059 -0.186 0.000 0.891 161 L HN 0.530 nan 8.230 nan 0.000 0.431 162 H N -2.138 117.060 119.070 0.213 0.000 2.353 162 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 162 H C 1.910 177.394 175.328 0.261 0.000 1.090 162 H CA 2.328 58.529 56.048 0.255 0.000 1.327 162 H CB -0.463 29.327 29.762 0.047 0.000 1.383 162 H HN 0.354 nan 8.280 nan 0.000 0.508 163 Y N -1.094 119.479 120.300 0.454 0.000 2.274 163 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 163 Y C 2.211 178.289 175.900 0.297 0.000 1.145 163 Y CA 1.109 59.467 58.100 0.431 0.000 1.203 163 Y CB -0.669 38.018 38.460 0.379 0.000 0.984 163 Y HN 0.366 nan 8.280 nan 0.000 0.533 164 W N -0.489 120.962 121.300 0.253 0.000 2.358 164 W HA -0.286 4.374 4.660 -0.000 0.000 0.303 164 W C 1.742 178.264 176.519 0.004 0.000 1.208 164 W CA 1.683 59.050 57.345 0.037 0.000 1.274 164 W CB -1.065 28.346 29.460 -0.081 0.000 1.138 164 W HN 0.118 nan 8.180 nan 0.000 0.515 165 Y N -0.676 119.489 120.300 -0.224 0.000 2.165 165 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 165 Y C 2.369 178.082 175.900 -0.313 0.000 1.155 165 Y CA 2.205 59.999 58.100 -0.509 0.000 1.164 165 Y CB -1.353 36.950 38.460 -0.263 0.000 0.978 165 Y HN -0.117 nan 8.280 nan 0.000 0.513 166 F N -0.967 119.049 119.950 0.111 0.000 2.102 166 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 166 F C 2.259 178.128 175.800 0.114 0.000 1.105 166 F CA 1.177 59.316 58.000 0.233 0.000 1.239 166 F CB -1.126 38.005 39.000 0.218 0.000 0.991 166 F HN 0.049 nan 8.300 nan 0.000 0.474 167 L N 0.412 121.705 121.223 0.115 0.000 2.017 167 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 167 L C 1.961 178.624 176.870 -0.345 0.000 1.073 167 L CA 2.273 57.024 54.840 -0.148 0.000 0.745 167 L CB -1.171 40.690 42.059 -0.329 0.000 0.894 167 L HN 0.155 nan 8.230 nan 0.000 0.432 168 D N -1.348 118.663 120.400 -0.648 0.000 2.144 168 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 168 D C 2.110 178.276 176.300 -0.224 0.000 0.978 168 D CA 1.427 55.144 54.000 -0.472 0.000 0.833 168 D CB 0.001 40.212 40.800 -0.981 0.000 0.961 168 D HN 0.431 nan 8.370 nan 0.000 0.470 169 L N -1.339 119.728 121.223 -0.261 0.000 2.168 169 L HA 0.082 4.422 4.340 -0.000 0.000 0.203 169 L C 1.351 178.022 176.870 -0.332 0.000 1.078 169 L CA 0.477 55.135 54.840 -0.305 0.000 0.780 169 L CB -0.071 41.646 42.059 -0.571 0.000 0.939 169 L HN 0.059 nan 8.230 nan 0.000 0.451 170 F N -1.198 118.861 119.950 0.181 0.000 2.717 170 F HA 0.338 4.865 4.527 -0.000 0.000 0.297 170 F C 1.793 177.698 175.800 0.175 0.000 1.113 170 F CA 0.481 58.618 58.000 0.230 0.000 1.319 170 F CB 0.221 39.412 39.000 0.318 0.000 1.097 170 F HN 0.077 nan 8.300 nan 0.000 0.595 171 G N 1.138 110.093 108.800 0.258 0.000 2.179 171 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 171 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 171 G C 0.331 175.325 174.900 0.158 0.000 0.977 171 G CA 0.750 45.959 45.100 0.180 0.000 0.641 171 G HN 0.548 nan 8.290 nan 0.000 0.533 172 K N -1.904 118.621 120.400 0.208 0.000 2.499 172 K HA 0.867 5.187 4.320 -0.000 0.000 0.284 172 K C -0.886 175.760 176.600 0.076 0.000 1.039 172 K CA -0.525 55.831 56.287 0.114 0.000 0.873 172 K CB 1.068 33.620 32.500 0.088 0.000 1.545 172 K HN 1.607 nan 8.250 nan 0.000 0.402 173 A N 0.421 123.188 122.820 -0.089 0.000 2.589 173 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 173 A C -2.951 174.428 177.584 -0.342 0.000 1.062 173 A CA -1.322 50.456 52.037 -0.432 0.000 0.686 173 A CB 1.782 20.577 19.000 -0.342 0.000 1.282 173 A HN 0.512 nan 8.150 nan 0.000 0.404 174 P HA 0.268 nan 4.420 nan 0.000 0.268 174 P C -0.819 176.390 177.300 -0.153 0.000 1.541 174 P CA 0.259 63.210 63.100 -0.249 0.000 1.093 174 P CB -0.274 31.270 31.700 -0.260 0.000 1.551 175 F N 4.338 124.179 119.950 -0.182 0.000 2.399 175 F HA 0.456 4.983 4.527 -0.000 0.000 0.342 175 F C 0.304 176.043 175.800 -0.101 0.000 1.106 175 F CA 0.134 58.054 58.000 -0.134 0.000 1.196 175 F CB 0.971 39.804 39.000 -0.279 0.000 1.163 175 F HN 0.140 nan 8.300 nan 0.000 0.547 176 K N 4.573 124.283 120.400 -1.150 0.000 2.571 176 K HA 0.102 4.422 4.320 -0.000 0.000 0.252 176 K C -0.253 175.745 176.600 -1.004 0.000 0.956 176 K CA -0.478 55.300 56.287 -0.850 0.000 0.822 176 K CB 1.767 34.055 32.500 -0.352 0.000 1.286 176 K HN 0.665 nan 8.250 nan 0.000 0.439 177 E N 1.764 121.471 120.200 -0.821 0.000 2.250 177 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 177 E C -0.140 176.127 176.600 -0.555 0.000 0.986 177 E CA 1.172 57.210 56.400 -0.604 0.000 0.849 177 E CB 0.362 29.773 29.700 -0.480 0.000 0.797 177 E HN 0.478 nan 8.360 nan 0.000 0.482 178 H N -1.435 117.595 119.070 -0.067 0.000 2.737 178 H HA 0.211 4.767 4.556 -0.000 0.000 0.358 178 H C -1.121 174.243 175.328 0.061 0.000 1.187 178 H CA -0.979 55.083 56.048 0.023 0.000 1.221 178 H CB 0.611 30.383 29.762 0.017 0.000 1.799 178 H HN 0.032 nan 8.280 nan 0.000 0.568 179 F N 2.779 122.808 119.950 0.131 0.000 2.425 179 F HA 0.220 4.747 4.527 -0.000 0.000 0.354 179 F C 0.196 176.036 175.800 0.067 0.000 1.162 179 F CA -0.406 57.647 58.000 0.088 0.000 1.250 179 F CB -0.308 38.797 39.000 0.175 0.000 1.579 179 F HN 0.403 nan 8.300 nan 0.000 0.589 180 S N 2.226 117.774 115.700 -0.254 0.000 2.823 180 S HA 0.468 4.938 4.470 -0.000 0.000 0.316 180 S C 0.130 174.528 174.600 -0.337 0.000 1.116 180 S CA -0.800 57.259 58.200 -0.235 0.000 0.911 180 S CB 1.393 64.539 63.200 -0.089 0.000 1.276 180 S HN 0.397 nan 8.310 nan 0.000 0.565 181 N N 0.921 119.495 118.700 -0.210 0.000 2.214 181 N HA 0.283 5.022 4.740 -0.000 0.000 0.214 181 N C -1.020 174.417 175.510 -0.122 0.000 1.132 181 N CA -0.110 52.830 53.050 -0.182 0.000 0.856 181 N CB 0.022 38.430 38.487 -0.132 0.000 1.020 181 N HN 0.483 nan 8.380 nan 0.000 0.509 182 D N 0.090 120.426 120.400 -0.107 0.000 2.411 182 D HA 0.158 4.798 4.640 -0.000 0.000 0.251 182 D C 0.461 176.715 176.300 -0.077 0.000 1.201 182 D CA -0.181 53.775 54.000 -0.074 0.000 0.996 182 D CB 1.168 41.936 40.800 -0.054 0.000 1.101 182 D HN -0.038 nan 8.370 nan 0.000 0.504 183 L N 1.071 122.261 121.223 -0.055 0.000 2.326 183 L HA 0.287 4.627 4.340 -0.000 0.000 0.278 183 L C -2.039 174.801 176.870 -0.051 0.000 1.092 183 L CA -1.659 53.150 54.840 -0.050 0.000 0.810 183 L CB 0.880 42.918 42.059 -0.034 0.000 1.153 183 L HN 0.049 nan 8.230 nan 0.000 0.439 184 P HA 0.065 nan 4.420 nan 0.000 0.269 184 P C -0.909 176.375 177.300 -0.027 0.000 1.215 184 P CA -0.321 62.740 63.100 -0.066 0.000 0.780 184 P CB 0.761 32.407 31.700 -0.090 0.000 0.898 185 V N -1.148 118.772 119.914 0.008 0.000 2.713 185 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 185 V C 0.082 176.195 176.094 0.032 0.000 1.052 185 V CA -0.920 61.395 62.300 0.026 0.000 0.967 185 V CB 1.487 33.339 31.823 0.048 0.000 1.019 185 V HN 0.457 nan 8.190 nan 0.000 0.459 186 E N 2.313 122.514 120.200 0.002 0.000 2.257 186 E HA 0.250 4.600 4.350 -0.000 0.000 0.278 186 E C -0.549 176.027 176.600 -0.040 0.000 1.049 186 E CA -0.341 56.049 56.400 -0.016 0.000 0.876 186 E CB 0.786 30.477 29.700 -0.015 0.000 1.035 186 E HN 0.744 nan 8.360 nan 0.000 0.419 187 K N 5.321 125.677 120.400 -0.073 0.000 2.425 187 K HA 0.211 4.531 4.320 -0.000 0.000 0.259 187 K C -0.713 175.821 176.600 -0.110 0.000 0.978 187 K CA -0.676 55.510 56.287 -0.168 0.000 0.883 187 K CB 0.662 32.915 32.500 -0.412 0.000 1.110 187 K HN 0.412 nan 8.250 nan 0.000 0.436 188 K N 2.472 122.833 120.400 -0.065 0.000 2.245 188 K HA 0.586 4.906 4.320 -0.000 0.000 0.234 188 K C 0.765 177.371 176.600 0.010 0.000 1.021 188 K CA -0.536 55.745 56.287 -0.009 0.000 0.898 188 K CB 0.914 33.425 32.500 0.019 0.000 1.163 188 K HN 0.485 nan 8.250 nan 0.000 0.459 189 G N 0.966 109.795 108.800 0.049 0.000 2.668 189 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.429 189 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.429 189 G C 1.005 175.964 174.900 0.098 0.000 1.182 189 G CA 1.758 46.904 45.100 0.077 0.000 0.911 189 G HN 0.728 nan 8.290 nan 0.000 0.631 190 T N 0.537 115.147 114.554 0.094 0.000 2.760 190 T HA -0.143 4.206 4.350 -0.000 0.000 0.269 190 T C 2.139 176.917 174.700 0.131 0.000 1.047 190 T CA 2.255 64.436 62.100 0.135 0.000 1.139 190 T CB -0.233 68.687 68.868 0.087 0.000 0.855 190 T HN 0.543 nan 8.240 nan 0.000 0.471 191 E N 0.571 120.798 120.200 0.044 0.000 2.028 191 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 191 E C 1.955 178.521 176.600 -0.057 0.000 0.988 191 E CA 0.606 56.990 56.400 -0.026 0.000 0.799 191 E CB -0.477 29.172 29.700 -0.086 0.000 0.755 191 E HN 0.308 nan 8.360 nan 0.000 0.447 192 L N 0.014 121.198 121.223 -0.064 0.000 2.046 192 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 192 L C 2.123 179.013 176.870 0.033 0.000 1.077 192 L CA 1.867 56.651 54.840 -0.093 0.000 0.747 192 L CB -1.027 40.995 42.059 -0.063 0.000 0.896 192 L HN 0.310 nan 8.230 nan 0.000 0.432 193 Y N 0.377 120.665 120.300 -0.021 0.000 2.097 193 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 193 Y C 2.444 178.347 175.900 0.005 0.000 1.152 193 Y CA 2.590 60.698 58.100 0.014 0.000 1.136 193 Y CB -0.939 37.562 38.460 0.068 0.000 0.975 193 Y HN 0.252 nan 8.280 nan 0.000 0.498 194 T N -0.070 114.458 114.554 -0.042 0.000 2.720 194 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 194 T C 1.550 176.160 174.700 -0.151 0.000 1.037 194 T CA 1.758 63.776 62.100 -0.137 0.000 1.144 194 T CB -0.946 67.926 68.868 0.007 0.000 0.864 194 T HN 0.618 nan 8.240 nan 0.000 0.444 195 Y N 1.661 121.833 120.300 -0.215 0.000 2.165 195 Y HA -0.134 4.415 4.550 -0.000 0.000 0.286 195 Y C 2.000 177.788 175.900 -0.187 0.000 1.155 195 Y CA 1.087 59.052 58.100 -0.225 0.000 1.164 195 Y CB -0.449 37.798 38.460 -0.355 0.000 0.978 195 Y HN 0.174 nan 8.280 nan 0.000 0.513 196 I N -0.005 120.486 120.570 -0.131 0.000 2.252 196 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 196 I C 2.373 178.327 176.117 -0.273 0.000 1.102 196 I CA 1.147 62.355 61.300 -0.153 0.000 1.385 196 I CB -0.502 37.493 38.000 -0.009 0.000 1.064 196 I HN 0.308 nan 8.210 nan 0.000 0.414 197 Q N 0.677 120.245 119.800 -0.386 0.000 2.079 197 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 197 Q C 1.893 177.740 176.000 -0.255 0.000 0.974 197 Q CA 1.598 57.164 55.803 -0.395 0.000 0.840 197 Q CB -0.589 27.821 28.738 -0.545 0.000 0.898 197 Q HN 0.645 nan 8.270 nan 0.000 0.430 198 N N 0.250 118.798 118.700 -0.254 0.000 2.084 198 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 198 N C 1.695 177.075 175.510 -0.216 0.000 1.030 198 N CA 0.654 53.584 53.050 -0.199 0.000 0.849 198 N CB 0.082 38.448 38.487 -0.202 0.000 1.012 198 N HN 0.163 nan 8.380 nan 0.000 0.423 199 E N 1.274 121.265 120.200 -0.349 0.000 2.038 199 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 199 E C 2.215 178.746 176.600 -0.115 0.000 1.000 199 E CA 0.900 57.127 56.400 -0.288 0.000 0.803 199 E CB -0.443 29.030 29.700 -0.378 0.000 0.750 199 E HN 0.400 nan 8.360 nan 0.000 0.448 200 L N 1.340 122.508 121.223 -0.091 0.000 2.046 200 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 200 L C 2.473 179.367 176.870 0.041 0.000 1.077 200 L CA 1.135 55.981 54.840 0.009 0.000 0.747 200 L CB -0.542 41.518 42.059 0.001 0.000 0.896 200 L HN 0.195 nan 8.230 nan 0.000 0.432 201 N N 0.140 118.842 118.700 0.004 0.000 2.244 201 N HA -0.200 4.540 4.740 -0.000 0.000 0.183 201 N C 1.660 177.207 175.510 0.060 0.000 1.016 201 N CA 1.167 54.254 53.050 0.061 0.000 0.866 201 N CB 0.202 38.712 38.487 0.039 0.000 0.980 201 N HN 0.479 nan 8.380 nan 0.000 0.430 202 E N 0.507 120.717 120.200 0.017 0.000 2.076 202 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 202 E C 2.088 178.709 176.600 0.036 0.000 0.979 202 E CA 0.984 57.396 56.400 0.020 0.000 0.807 202 E CB 0.002 29.696 29.700 -0.010 0.000 0.761 202 E HN 0.569 nan 8.360 nan 0.000 0.454 203 I N -1.233 119.361 120.570 0.039 0.000 2.928 203 I HA -0.022 4.148 4.170 -0.000 0.000 0.266 203 I C 2.160 178.309 176.117 0.053 0.000 1.234 203 I CA 0.695 62.023 61.300 0.048 0.000 1.483 203 I CB -0.200 37.837 38.000 0.061 0.000 1.097 203 I HN 0.017 nan 8.210 nan 0.000 0.455 204 E N 2.333 122.580 120.200 0.079 0.000 2.068 204 E HA -0.329 4.021 4.350 -0.000 0.000 0.207 204 E C 2.292 178.935 176.600 0.071 0.000 1.032 204 E CA 2.246 58.701 56.400 0.092 0.000 0.839 204 E CB -0.144 29.678 29.700 0.204 0.000 0.758 204 E HN 0.659 nan 8.360 nan 0.000 0.457 205 A N 0.956 123.824 122.820 0.081 0.000 1.986 205 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 205 A C 1.633 179.227 177.584 0.018 0.000 1.171 205 A CA 1.964 54.037 52.037 0.060 0.000 0.640 205 A CB -0.325 18.709 19.000 0.056 0.000 0.811 205 A HN 0.301 nan 8.150 nan 0.000 0.451 206 D N -0.882 119.521 120.400 0.004 0.000 2.340 206 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 206 D C 0.572 176.832 176.300 -0.067 0.000 1.039 206 D CA 0.309 54.290 54.000 -0.031 0.000 0.866 206 D CB -0.003 40.788 40.800 -0.016 0.000 0.913 206 D HN 0.495 nan 8.370 nan 0.000 0.523 207 M N -0.005 119.567 119.600 -0.047 0.000 2.342 207 M HA 0.203 4.683 4.480 -0.000 0.000 0.332 207 M C -0.003 176.268 176.300 -0.049 0.000 1.166 207 M CA -0.697 54.572 55.300 -0.052 0.000 1.086 207 M CB 0.936 33.496 32.600 -0.065 0.000 1.541 207 M HN -0.172 nan 8.290 nan 0.000 0.462 208 Y N 1.051 121.321 120.300 -0.051 0.000 2.607 208 Y HA -0.053 4.497 4.550 -0.000 0.000 0.348 208 Y C 1.102 176.965 175.900 -0.062 0.000 1.261 208 Y CA 0.302 58.377 58.100 -0.041 0.000 1.480 208 Y CB 0.336 38.775 38.460 -0.035 0.000 1.358 208 Y HN 0.480 nan 8.280 nan 0.000 0.630 209 E N 2.717 123.014 120.200 0.161 0.000 2.409 209 E HA 0.116 4.466 4.350 -0.000 0.000 0.257 209 E C -2.394 174.237 176.600 0.051 0.000 1.150 209 E CA -2.023 54.427 56.400 0.083 0.000 0.942 209 E CB -0.164 29.594 29.700 0.098 0.000 0.979 209 E HN 0.289 nan 8.360 nan 0.000 0.447 210 P HA 0.008 nan 4.420 nan 0.000 0.263 210 P C -0.289 176.969 177.300 -0.071 0.000 1.195 210 P CA 0.634 63.770 63.100 0.060 0.000 0.762 210 P CB 0.366 32.169 31.700 0.171 0.000 0.799 211 R N 1.865 122.280 120.500 -0.141 0.000 3.951 211 R HA -0.228 4.112 4.340 -0.000 0.000 0.352 211 R C 0.524 176.748 176.300 -0.127 0.000 1.178 211 R CA 0.790 56.749 56.100 -0.236 0.000 0.949 211 R CB -1.905 28.141 30.300 -0.423 0.000 1.452 211 R HN 0.647 nan 8.270 nan 0.000 0.540 212 Q N -0.614 119.137 119.800 -0.082 0.000 2.281 212 Q HA 0.291 4.631 4.340 -0.000 0.000 0.215 212 Q C 0.670 176.491 176.000 -0.298 0.000 0.867 212 Q CA 0.525 56.286 55.803 -0.070 0.000 0.940 212 Q CB 1.099 29.884 28.738 0.079 0.000 1.111 212 Q HN 0.388 nan 8.270 nan 0.000 0.513 213 A N 2.033 124.552 122.820 -0.503 0.000 2.271 213 A HA 0.504 4.824 4.320 -0.000 0.000 0.288 213 A C -2.334 174.938 177.584 -0.518 0.000 1.094 213 A CA -1.234 50.153 52.037 -1.083 0.000 0.828 213 A CB -0.073 18.443 19.000 -0.808 0.000 1.091 213 A HN -0.078 nan 8.150 nan 0.000 0.493 214 P HA 0.173 nan 4.420 nan 0.000 0.271 214 P C -0.422 176.805 177.300 -0.122 0.000 1.216 214 P CA -0.040 62.944 63.100 -0.193 0.000 0.771 214 P CB 0.131 31.744 31.700 -0.145 0.000 0.864 215 F N 2.659 122.508 119.950 -0.168 0.000 2.635 215 F HA 0.228 4.755 4.527 -0.000 0.000 0.379 215 F C 1.604 177.306 175.800 -0.163 0.000 1.094 215 F CA 2.255 60.176 58.000 -0.132 0.000 1.300 215 F CB -0.206 38.739 39.000 -0.091 0.000 1.035 215 F HN 0.665 nan 8.300 nan 0.000 0.581 216 G N 4.472 112.786 108.800 -0.811 0.000 2.259 216 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 216 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 216 G C 0.398 174.928 174.900 -0.615 0.000 1.001 216 G CA -0.108 44.589 45.100 -0.672 0.000 0.627 216 G HN 0.734 nan 8.290 nan 0.000 0.501 217 R N 0.720 120.910 120.500 -0.517 0.000 2.598 217 R HA 0.724 5.064 4.340 -0.000 0.000 0.279 217 R C 0.377 176.575 176.300 -0.171 0.000 0.984 217 R CA 0.036 55.875 56.100 -0.434 0.000 0.999 217 R CB 1.441 31.565 30.300 -0.293 0.000 1.114 217 R HN 0.464 nan 8.270 nan 0.000 0.493 218 A N 1.965 124.770 122.820 -0.024 0.000 2.366 218 A HA 0.237 4.557 4.320 -0.000 0.000 0.272 218 A C -0.557 176.892 177.584 -0.226 0.000 1.135 218 A CA -0.551 51.318 52.037 -0.281 0.000 0.804 218 A CB 0.175 18.726 19.000 -0.748 0.000 1.064 218 A HN 0.774 nan 8.150 nan 0.000 0.499 219 D N 1.301 121.562 120.400 -0.232 0.000 2.616 219 D HA 0.335 4.975 4.640 -0.000 0.000 0.260 219 D C 0.628 176.732 176.300 -0.328 0.000 1.158 219 D CA -0.667 53.245 54.000 -0.146 0.000 1.085 219 D CB 0.451 41.235 40.800 -0.027 0.000 1.222 219 D HN 0.336 nan 8.370 nan 0.000 0.626 220 K N -0.588 119.581 120.400 -0.384 0.000 2.211 220 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 220 K C 1.895 177.750 176.600 -1.242 0.000 1.047 220 K CA 1.327 57.140 56.287 -0.790 0.000 0.935 220 K CB -0.344 31.649 32.500 -0.845 0.000 0.728 220 K HN 0.462 nan 8.250 nan 0.000 0.452 221 A N 1.612 123.984 122.820 -0.747 0.000 1.930 221 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 221 A C 2.395 179.882 177.584 -0.162 0.000 1.175 221 A CA 1.680 53.503 52.037 -0.358 0.000 0.627 221 A CB -0.583 18.443 19.000 0.043 0.000 0.815 221 A HN 0.319 nan 8.150 nan 0.000 0.443 222 A N 0.314 123.004 122.820 -0.217 0.000 1.933 222 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 222 A C 2.088 179.733 177.584 0.101 0.000 1.175 222 A CA 1.808 53.810 52.037 -0.060 0.000 0.628 222 A CB -0.660 18.045 19.000 -0.493 0.000 0.814 222 A HN 0.598 nan 8.150 nan 0.000 0.444 223 N N -0.456 118.145 118.700 -0.165 0.000 2.039 223 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 223 N C 1.720 177.373 175.510 0.238 0.000 1.044 223 N CA 1.991 55.090 53.050 0.082 0.000 0.847 223 N CB -0.424 37.989 38.487 -0.123 0.000 1.030 223 N HN 0.621 nan 8.380 nan 0.000 0.422 224 W N 1.202 122.634 121.300 0.220 0.000 2.338 224 W HA -0.118 4.542 4.660 -0.000 0.000 0.304 224 W C 2.322 178.972 176.519 0.219 0.000 1.212 224 W CA 0.053 57.575 57.345 0.295 0.000 1.264 224 W CB -1.440 28.222 29.460 0.337 0.000 1.142 224 W HN 0.171 nan 8.180 nan 0.000 0.512 225 L N 0.383 121.831 121.223 0.374 0.000 2.042 225 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 225 L C 2.364 179.263 176.870 0.048 0.000 1.076 225 L CA 1.645 56.596 54.840 0.184 0.000 0.749 225 L CB -1.419 40.695 42.059 0.093 0.000 0.893 225 L HN -0.062 nan 8.230 nan 0.000 0.432 226 L N -0.548 120.754 121.223 0.131 0.000 2.093 226 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 226 L C 2.625 179.442 176.870 -0.088 0.000 1.085 226 L CA 1.600 56.431 54.840 -0.015 0.000 0.755 226 L CB -0.664 41.514 42.059 0.198 0.000 0.904 226 L HN 0.248 nan 8.230 nan 0.000 0.435 227 R N -0.529 119.959 120.500 -0.020 0.000 2.075 227 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 227 R C 2.250 178.510 176.300 -0.067 0.000 1.126 227 R CA 1.232 57.213 56.100 -0.198 0.000 0.963 227 R CB -0.704 29.386 30.300 -0.350 0.000 0.858 227 R HN 0.494 nan 8.270 nan 0.000 0.435 228 A N 1.513 124.427 122.820 0.158 0.000 1.908 228 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 228 A C 2.172 179.855 177.584 0.165 0.000 1.181 228 A CA 1.475 53.686 52.037 0.291 0.000 0.627 228 A CB -0.528 18.640 19.000 0.279 0.000 0.818 228 A HN 0.251 nan 8.150 nan 0.000 0.445 229 R N -0.448 120.051 120.500 -0.002 0.000 2.081 229 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 229 R C 1.952 178.246 176.300 -0.009 0.000 1.131 229 R CA 1.543 57.579 56.100 -0.107 0.000 0.960 229 R CB -0.375 29.673 30.300 -0.421 0.000 0.856 229 R HN 0.518 nan 8.270 nan 0.000 0.436 230 L N -0.384 120.835 121.223 -0.008 0.000 2.056 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 230 L C 2.234 179.267 176.870 0.271 0.000 1.078 230 L CA 1.194 56.165 54.840 0.218 0.000 0.749 230 L CB -0.503 41.575 42.059 0.031 0.000 0.901 230 L HN 0.187 nan 8.230 nan 0.000 0.433 231 Y N -0.681 119.741 120.300 0.204 0.000 2.181 231 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 231 Y C 2.301 178.194 175.900 -0.011 0.000 1.146 231 Y CA 1.155 59.339 58.100 0.139 0.000 1.164 231 Y CB -0.622 37.906 38.460 0.113 0.000 0.982 231 Y HN 0.053 nan 8.280 nan 0.000 0.515 232 L N 0.500 121.844 121.223 0.202 0.000 2.081 232 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 232 L C 1.500 178.352 176.870 -0.030 0.000 1.080 232 L CA 1.957 56.883 54.840 0.144 0.000 0.754 232 L CB -0.590 41.598 42.059 0.215 0.000 0.893 232 L HN 0.206 nan 8.230 nan 0.000 0.433 233 N N -0.752 117.888 118.700 -0.102 0.000 2.280 233 N HA 0.120 4.860 4.740 -0.000 0.000 0.192 233 N C 1.693 176.830 175.510 -0.623 0.000 1.109 233 N CA 0.709 53.507 53.050 -0.420 0.000 0.855 233 N CB 0.271 38.384 38.487 -0.624 0.000 0.974 233 N HN 0.444 nan 8.380 nan 0.000 0.482 234 A N 1.112 123.722 122.820 -0.351 0.000 1.958 234 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 234 A C 2.311 179.639 177.584 -0.428 0.000 1.178 234 A CA 2.123 53.881 52.037 -0.466 0.000 0.642 234 A CB -1.116 17.736 19.000 -0.247 0.000 0.816 234 A HN 0.342 nan 8.150 nan 0.000 0.453 235 G N -0.889 107.690 108.800 -0.368 0.000 2.418 235 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 235 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 235 G C 1.495 176.276 174.900 -0.200 0.000 1.158 235 G CA 1.261 46.214 45.100 -0.245 0.000 0.771 235 G HN 0.366 nan 8.290 nan 0.000 0.545 236 V N 0.011 119.754 119.914 -0.285 0.000 2.379 236 V HA -0.118 4.001 4.120 -0.000 0.000 0.245 236 V C 2.430 178.474 176.094 -0.083 0.000 1.044 236 V CA 1.287 63.464 62.300 -0.205 0.000 1.036 236 V CB -0.676 30.967 31.823 -0.299 0.000 0.664 236 V HN 0.424 nan 8.190 nan 0.000 0.453 237 Y N 1.037 121.279 120.300 -0.097 0.000 2.395 237 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 237 Y C 2.583 178.392 175.900 -0.151 0.000 1.123 237 Y CA 1.139 59.176 58.100 -0.105 0.000 1.227 237 Y CB -1.052 37.339 38.460 -0.114 0.000 1.012 237 Y HN 0.506 nan 8.280 nan 0.000 0.552 238 T N -5.778 108.711 114.554 -0.108 0.000 2.975 238 T HA 0.459 4.809 4.350 -0.000 0.000 0.261 238 T C 1.726 176.389 174.700 -0.062 0.000 0.984 238 T CA 0.525 62.565 62.100 -0.100 0.000 0.911 238 T CB 0.252 68.997 68.868 -0.205 0.000 1.127 238 T HN 0.352 nan 8.240 nan 0.000 0.514 239 G N 0.903 109.659 108.800 -0.073 0.000 2.195 239 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.246 239 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.246 239 G C -0.060 174.807 174.900 -0.054 0.000 0.984 239 G CA 0.191 45.265 45.100 -0.044 0.000 0.633 239 G HN 0.746 nan 8.290 nan 0.000 0.525 240 Q N 1.817 121.567 119.800 -0.084 0.000 2.327 240 Q HA 0.510 4.850 4.340 -0.000 0.000 0.270 240 Q C 0.635 176.557 176.000 -0.130 0.000 1.022 240 Q CA 0.394 56.154 55.803 -0.073 0.000 0.773 240 Q CB 1.272 29.986 28.738 -0.039 0.000 1.251 240 Q HN 0.584 nan 8.270 nan 0.000 0.457 241 T N -0.133 114.337 114.554 -0.141 0.000 2.856 241 T HA 0.221 4.571 4.350 -0.000 0.000 0.306 241 T C 0.209 174.767 174.700 -0.238 0.000 1.062 241 T CA -0.351 61.569 62.100 -0.300 0.000 1.083 241 T CB 0.831 69.534 68.868 -0.274 0.000 0.984 241 T HN 0.420 nan 8.240 nan 0.000 0.542 242 D N 0.394 120.583 120.400 -0.352 0.000 3.100 242 D HA 0.166 4.805 4.640 -0.000 0.000 0.350 242 D C -0.084 176.125 176.300 -0.151 0.000 1.310 242 D CA -0.526 53.395 54.000 -0.132 0.000 0.741 242 D CB -0.318 40.521 40.800 0.065 0.000 1.248 242 D HN 0.576 nan 8.370 nan 0.000 0.527 243 Y N 0.568 120.887 120.300 0.031 0.000 2.333 243 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 243 Y C 2.445 178.349 175.900 0.006 0.000 1.144 243 Y CA 1.300 59.420 58.100 0.033 0.000 1.228 243 Y CB -0.360 38.112 38.460 0.020 0.000 0.985 243 Y HN 0.326 nan 8.280 nan 0.000 0.542 244 A N -0.013 122.865 122.820 0.097 0.000 1.930 244 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 244 A C 2.279 179.834 177.584 -0.049 0.000 1.175 244 A CA 1.382 53.434 52.037 0.025 0.000 0.627 244 A CB -0.291 18.707 19.000 -0.004 0.000 0.815 244 A HN 0.132 nan 8.150 nan 0.000 0.443 245 K N -0.175 120.125 120.400 -0.167 0.000 2.155 245 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 245 K C 2.229 178.731 176.600 -0.164 0.000 1.052 245 K CA 1.146 57.186 56.287 -0.412 0.000 0.948 245 K CB -0.604 31.153 32.500 -1.238 0.000 0.728 245 K HN 0.441 nan 8.250 nan 0.000 0.448 246 A N 1.342 124.186 122.820 0.041 0.000 1.873 246 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 246 A C 2.176 179.879 177.584 0.199 0.000 1.186 246 A CA 1.706 53.893 52.037 0.251 0.000 0.616 246 A CB -0.428 18.752 19.000 0.301 0.000 0.823 246 A HN 0.425 nan 8.150 nan 0.000 0.442 247 E N -0.186 120.095 120.200 0.135 0.000 2.038 247 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 247 E C 2.053 178.669 176.600 0.026 0.000 1.000 247 E CA 1.566 58.017 56.400 0.084 0.000 0.803 247 E CB -0.212 29.524 29.700 0.060 0.000 0.750 247 E HN 0.762 nan 8.360 nan 0.000 0.448 248 E N -0.561 119.625 120.200 -0.024 0.000 2.033 248 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 248 E C 1.992 178.465 176.600 -0.213 0.000 1.011 248 E CA 1.689 58.001 56.400 -0.147 0.000 0.815 248 E CB -0.365 29.203 29.700 -0.219 0.000 0.755 248 E HN 0.388 nan 8.360 nan 0.000 0.451 249 Y N 0.171 120.454 120.300 -0.028 0.000 2.274 249 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 249 Y C 2.358 178.290 175.900 0.053 0.000 1.145 249 Y CA 1.064 59.178 58.100 0.023 0.000 1.203 249 Y CB -0.344 38.229 38.460 0.188 0.000 0.984 249 Y HN 0.242 nan 8.280 nan 0.000 0.533 250 A N -0.965 121.959 122.820 0.173 0.000 1.933 250 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 250 A C 2.407 179.991 177.584 -0.000 0.000 1.175 250 A CA 1.942 54.041 52.037 0.105 0.000 0.628 250 A CB -0.902 18.157 19.000 0.098 0.000 0.814 250 A HN 0.358 nan 8.150 nan 0.000 0.444 251 S N -0.347 115.325 115.700 -0.047 0.000 2.402 251 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 251 S C 1.892 176.417 174.600 -0.125 0.000 1.021 251 S CA 1.517 59.658 58.200 -0.098 0.000 0.974 251 S CB -0.184 62.952 63.200 -0.106 0.000 0.800 251 S HN 0.636 nan 8.310 nan 0.000 0.484 252 K N 0.605 120.886 120.400 -0.197 0.000 2.148 252 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 252 K C 1.929 178.524 176.600 -0.009 0.000 1.050 252 K CA 0.968 57.058 56.287 -0.329 0.000 0.942 252 K CB -0.193 31.810 32.500 -0.828 0.000 0.724 252 K HN 0.176 nan 8.250 nan 0.000 0.446 253 V N 1.573 121.589 119.914 0.170 0.000 2.379 253 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 253 V C 2.060 178.249 176.094 0.158 0.000 1.044 253 V CA 1.404 63.888 62.300 0.306 0.000 1.036 253 V CB -0.305 31.664 31.823 0.244 0.000 0.664 253 V HN 0.260 nan 8.190 nan 0.000 0.453 254 I N 1.046 121.614 120.570 -0.003 0.000 2.567 254 I HA -0.121 4.049 4.170 -0.000 0.000 0.257 254 I C 2.126 178.252 176.117 0.016 0.000 1.184 254 I CA 1.477 62.713 61.300 -0.106 0.000 1.451 254 I CB -0.480 37.322 38.000 -0.332 0.000 1.089 254 I HN 0.417 nan 8.210 nan 0.000 0.441 255 G N 0.092 108.915 108.800 0.038 0.000 3.189 255 G HA2 0.048 4.008 3.960 -0.000 0.000 0.225 255 G HA3 0.048 4.008 3.960 -0.000 0.000 0.225 255 G C 0.716 175.692 174.900 0.128 0.000 1.159 255 G CA 0.245 45.377 45.100 0.052 0.000 0.763 255 G HN 0.423 nan 8.290 nan 0.000 0.549 256 S N -0.483 115.355 115.700 0.229 0.000 2.652 256 S HA 0.587 5.057 4.470 -0.000 0.000 0.267 256 S C 1.726 176.458 174.600 0.220 0.000 1.201 256 S CA 0.239 58.629 58.200 0.316 0.000 0.996 256 S CB 1.361 64.869 63.200 0.513 0.000 1.054 256 S HN 0.360 nan 8.310 nan 0.000 0.561 257 A N -0.957 121.956 122.820 0.155 0.000 2.209 257 A HA 0.210 4.530 4.320 -0.000 0.000 0.212 257 A C 0.236 177.811 177.584 -0.016 0.000 1.158 257 A CA 0.274 52.325 52.037 0.023 0.000 0.742 257 A CB -0.968 17.987 19.000 -0.075 0.000 0.790 257 A HN 0.691 nan 8.150 nan 0.000 0.472 258 Y N 0.649 121.015 120.300 0.111 0.000 2.397 258 Y HA 0.345 4.895 4.550 -0.000 0.000 0.335 258 Y C 0.724 176.695 175.900 0.119 0.000 1.213 258 Y CA 0.502 58.669 58.100 0.113 0.000 1.391 258 Y CB 0.668 39.207 38.460 0.133 0.000 1.293 258 Y HN 0.037 nan 8.280 nan 0.000 0.557 259 K N 2.212 122.775 120.400 0.272 0.000 2.509 259 K HA 0.455 4.775 4.320 -0.000 0.000 0.266 259 K C -1.235 175.479 176.600 0.190 0.000 0.987 259 K CA -0.939 55.470 56.287 0.203 0.000 0.868 259 K CB 2.071 34.644 32.500 0.121 0.000 1.421 259 K HN 0.550 nan 8.250 nan 0.000 0.444 260 L N 1.006 122.324 121.223 0.157 0.000 2.380 260 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 260 L C 0.613 177.516 176.870 0.056 0.000 1.138 260 L CA -0.710 54.194 54.840 0.107 0.000 0.832 260 L CB 0.978 43.074 42.059 0.062 0.000 1.124 260 L HN 0.564 nan 8.230 nan 0.000 0.454 261 C N 2.773 122.089 119.300 0.028 0.000 2.648 261 C HA 0.059 4.519 4.460 -0.000 0.000 0.415 261 C C 1.988 176.981 174.990 0.004 0.000 1.366 261 C CA -0.062 58.952 59.018 -0.007 0.000 1.756 261 C CB 0.097 27.794 27.740 -0.071 0.000 2.549 261 C HN 0.992 nan 8.230 nan 0.000 0.597 262 T N 1.380 115.936 114.554 0.004 0.000 3.035 262 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 262 T C 0.609 175.321 174.700 0.021 0.000 1.109 262 T CA 0.897 63.003 62.100 0.011 0.000 1.119 262 T CB -0.275 68.596 68.868 0.005 0.000 0.900 262 T HN 0.776 nan 8.240 nan 0.000 0.503 263 N N 0.042 118.752 118.700 0.017 0.000 2.623 263 N HA 0.135 4.875 4.740 -0.000 0.000 0.256 263 N C 0.048 175.587 175.510 0.049 0.000 1.045 263 N CA -0.667 52.406 53.050 0.039 0.000 0.863 263 N CB 0.986 39.483 38.487 0.017 0.000 1.182 263 N HN 0.189 nan 8.380 nan 0.000 0.523 264 Y N 3.635 123.925 120.300 -0.016 0.000 2.062 264 Y HA -0.387 4.163 4.550 -0.000 0.000 0.276 264 Y C 2.370 178.287 175.900 0.028 0.000 1.189 264 Y CA 3.023 61.125 58.100 0.002 0.000 1.130 264 Y CB -0.171 38.317 38.460 0.047 0.000 0.959 264 Y HN 0.648 nan 8.280 nan 0.000 0.499 265 S N -0.474 115.335 115.700 0.182 0.000 2.400 265 S HA -0.267 4.202 4.470 -0.000 0.000 0.232 265 S C 1.699 176.283 174.600 -0.027 0.000 1.025 265 S CA 1.548 59.828 58.200 0.132 0.000 0.993 265 S CB -0.698 62.591 63.200 0.148 0.000 0.808 265 S HN 0.705 nan 8.310 nan 0.000 0.478 266 E N 1.143 121.292 120.200 -0.085 0.000 2.267 266 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 266 E C 1.807 178.250 176.600 -0.262 0.000 0.998 266 E CA 0.998 57.326 56.400 -0.119 0.000 0.830 266 E CB -0.439 29.210 29.700 -0.085 0.000 0.751 266 E HN 0.581 nan 8.360 nan 0.000 0.491 267 L N -0.442 120.453 121.223 -0.547 0.000 2.275 267 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 267 L C 0.905 177.155 176.870 -1.034 0.000 1.119 267 L CA 0.729 55.032 54.840 -0.895 0.000 0.790 267 L CB 0.005 41.198 42.059 -1.443 0.000 0.919 267 L HN 0.128 nan 8.230 nan 0.000 0.443 268 F N -1.324 118.463 119.950 -0.272 0.000 2.791 268 F HA 0.349 4.876 4.527 -0.000 0.000 0.308 268 F C 0.495 176.273 175.800 -0.036 0.000 1.138 268 F CA -0.282 57.565 58.000 -0.255 0.000 1.294 268 F CB -0.305 38.315 39.000 -0.634 0.000 0.975 268 F HN -0.114 nan 8.300 nan 0.000 0.512 269 M N -0.564 119.073 119.600 0.062 0.000 2.654 269 M HA 0.515 4.995 4.480 -0.000 0.000 0.310 269 M C 1.535 177.893 176.300 0.097 0.000 1.211 269 M CA -0.569 54.794 55.300 0.106 0.000 0.947 269 M CB 1.546 34.190 32.600 0.074 0.000 1.647 269 M HN 0.097 nan 8.290 nan 0.000 0.481 270 A N 0.581 123.459 122.820 0.097 0.000 2.032 270 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 270 A C 1.106 178.719 177.584 0.048 0.000 1.165 270 A CA 2.099 54.177 52.037 0.069 0.000 0.645 270 A CB -0.735 18.291 19.000 0.042 0.000 0.807 270 A HN 0.898 nan 8.150 nan 0.000 0.453 271 D N -0.395 120.025 120.400 0.034 0.000 2.491 271 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 271 D C 0.354 176.644 176.300 -0.017 0.000 1.183 271 D CA 0.153 54.157 54.000 0.006 0.000 0.827 271 D CB -0.988 39.811 40.800 -0.001 0.000 0.989 271 D HN 0.465 nan 8.370 nan 0.000 0.494 272 N N 1.044 119.745 118.700 0.001 0.000 2.609 272 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 272 N C 0.297 175.800 175.510 -0.012 0.000 1.157 272 N CA 0.567 53.606 53.050 -0.018 0.000 0.918 272 N CB -0.263 38.214 38.487 -0.016 0.000 0.978 272 N HN 0.276 nan 8.380 nan 0.000 0.448 273 D N -1.176 119.206 120.400 -0.031 0.000 2.431 273 D HA 0.065 4.704 4.640 -0.000 0.000 0.213 273 D C 0.560 176.679 176.300 -0.301 0.000 1.130 273 D CA -0.024 53.904 54.000 -0.121 0.000 0.834 273 D CB -0.065 40.808 40.800 0.121 0.000 0.985 273 D HN 0.422 nan 8.370 nan 0.000 0.504 274 E N -0.757 119.322 120.200 -0.201 0.000 2.603 274 E HA 0.035 4.385 4.350 -0.000 0.000 0.218 274 E C -0.152 176.356 176.600 -0.154 0.000 0.878 274 E CA -0.272 56.019 56.400 -0.182 0.000 1.348 274 E CB 0.277 29.915 29.700 -0.103 0.000 1.318 274 E HN -0.017 nan 8.360 nan 0.000 0.673 275 N N 2.270 120.892 118.700 -0.130 0.000 2.482 275 N HA -0.037 4.703 4.740 -0.000 0.000 0.242 275 N C 0.740 176.181 175.510 -0.115 0.000 1.100 275 N CA 0.195 53.185 53.050 -0.099 0.000 0.946 275 N CB 0.932 39.377 38.487 -0.071 0.000 1.227 275 N HN -0.089 nan 8.380 nan 0.000 0.508 276 E N 3.466 123.599 120.200 -0.112 0.000 2.136 276 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 276 E C 1.177 177.736 176.600 -0.068 0.000 1.019 276 E CA 1.583 57.922 56.400 -0.103 0.000 0.819 276 E CB -0.279 29.371 29.700 -0.083 0.000 0.739 276 E HN 0.717 nan 8.360 nan 0.000 0.458 277 N N -0.568 118.099 118.700 -0.055 0.000 2.205 277 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 277 N C 1.296 176.781 175.510 -0.041 0.000 1.015 277 N CA 1.766 54.793 53.050 -0.038 0.000 0.862 277 N CB -0.338 38.127 38.487 -0.036 0.000 0.986 277 N HN 0.283 nan 8.380 nan 0.000 0.429 278 A N -0.209 122.574 122.820 -0.063 0.000 1.924 278 A HA 0.168 4.488 4.320 -0.000 0.000 0.211 278 A C 2.181 179.755 177.584 -0.017 0.000 1.198 278 A CA 0.544 52.536 52.037 -0.075 0.000 0.657 278 A CB -0.288 18.644 19.000 -0.113 0.000 0.852 278 A HN 0.293 nan 8.150 nan 0.000 0.454 279 M N 0.651 120.229 119.600 -0.038 0.000 2.202 279 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 279 M C 2.305 178.686 176.300 0.136 0.000 1.063 279 M CA 1.908 57.214 55.300 0.010 0.000 1.097 279 M CB -0.537 31.910 32.600 -0.255 0.000 1.382 279 M HN 0.715 nan 8.290 nan 0.000 0.413 280 Q N 0.621 120.464 119.800 0.071 0.000 2.364 280 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 280 Q C 1.544 177.713 176.000 0.282 0.000 0.977 280 Q CA 1.645 57.513 55.803 0.107 0.000 0.885 280 Q CB -0.254 28.511 28.738 0.044 0.000 0.941 280 Q HN 0.681 nan 8.270 nan 0.000 0.464 281 E N 0.576 120.925 120.200 0.247 0.000 2.413 281 E HA 0.155 4.504 4.350 -0.000 0.000 0.203 281 E C 0.021 176.759 176.600 0.230 0.000 0.957 281 E CA -0.264 56.285 56.400 0.249 0.000 0.950 281 E CB 0.483 30.250 29.700 0.111 0.000 0.957 281 E HN 0.389 nan 8.360 nan 0.000 0.497 282 I N 2.760 123.489 120.570 0.264 0.000 2.293 282 I HA 0.058 4.228 4.170 -0.000 0.000 0.299 282 I C 1.055 177.323 176.117 0.251 0.000 1.153 282 I CA -0.065 61.379 61.300 0.240 0.000 1.302 282 I CB 0.555 38.721 38.000 0.277 0.000 1.460 282 I HN 0.199 nan 8.210 nan 0.000 0.552 283 I N 5.223 125.801 120.570 0.014 0.000 2.439 283 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 283 I C 0.530 176.620 176.117 -0.045 0.000 1.139 283 I CA 1.221 62.386 61.300 -0.224 0.000 1.438 283 I CB 0.110 37.903 38.000 -0.344 0.000 1.085 283 I HN 0.421 nan 8.210 nan 0.000 0.427 284 L N 2.641 123.877 121.223 0.021 0.000 2.568 284 L HA 0.493 4.833 4.340 -0.000 0.000 0.262 284 L C -2.913 173.930 176.870 -0.044 0.000 0.980 284 L CA -1.598 53.172 54.840 -0.116 0.000 0.882 284 L CB 1.754 43.586 42.059 -0.378 0.000 1.198 284 L HN -0.250 nan 8.230 nan 0.000 0.425 285 P HA 0.422 nan 4.420 nan 0.000 0.296 285 P C -0.789 176.466 177.300 -0.075 0.000 1.301 285 P CA -0.451 62.590 63.100 -0.099 0.000 0.862 285 P CB 2.067 33.611 31.700 -0.260 0.000 1.046 286 I N 3.869 124.455 120.570 0.026 0.000 2.306 286 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 286 I C 0.939 177.055 176.117 -0.001 0.000 1.036 286 I CA -0.859 60.455 61.300 0.023 0.000 1.221 286 I CB 0.597 38.638 38.000 0.068 0.000 1.385 286 I HN 0.092 nan 8.210 nan 0.000 0.472 287 R N 5.904 126.386 120.500 -0.030 0.000 2.537 287 R HA 0.258 4.598 4.340 -0.000 0.000 0.280 287 R C -0.271 176.020 176.300 -0.015 0.000 1.058 287 R CA -0.066 56.028 56.100 -0.011 0.000 1.057 287 R CB 0.390 30.672 30.300 -0.031 0.000 0.973 287 R HN 0.538 nan 8.270 nan 0.000 0.438 288 Q N 1.037 120.837 119.800 0.000 0.000 2.421 288 Q HA 0.396 4.736 4.340 -0.000 0.000 0.280 288 Q C -1.124 174.871 176.000 -0.007 0.000 1.085 288 Q CA -0.624 55.167 55.803 -0.020 0.000 0.807 288 Q CB 3.386 32.111 28.738 -0.022 0.000 1.405 288 Q HN 0.503 nan 8.270 nan 0.000 0.419 289 D N -0.518 119.865 120.400 -0.028 0.000 2.966 289 D HA 0.237 4.877 4.640 -0.000 0.000 0.222 289 D C 0.550 176.834 176.300 -0.026 0.000 1.292 289 D CA -0.250 53.741 54.000 -0.015 0.000 0.907 289 D CB 1.897 42.684 40.800 -0.022 0.000 1.621 289 D HN 0.645 nan 8.370 nan 0.000 0.557 290 G N 1.864 110.679 108.800 0.024 0.000 2.469 290 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 290 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 290 G C 1.351 176.241 174.900 -0.016 0.000 1.136 290 G CA 1.859 46.997 45.100 0.063 0.000 0.759 290 G HN 0.512 nan 8.290 nan 0.000 0.562 291 V N -2.431 117.489 119.914 0.010 0.000 3.125 291 V HA 0.334 4.454 4.120 -0.000 0.000 0.249 291 V C 2.167 178.212 176.094 -0.081 0.000 1.113 291 V CA 1.500 63.796 62.300 -0.006 0.000 1.106 291 V CB 0.004 31.870 31.823 0.071 0.000 0.768 291 V HN 0.328 nan 8.190 nan 0.000 0.468 292 K N 1.456 121.809 120.400 -0.078 0.000 2.159 292 K HA 0.213 4.533 4.320 -0.000 0.000 0.210 292 K C 0.763 177.282 176.600 -0.134 0.000 1.026 292 K CA 1.075 57.306 56.287 -0.092 0.000 0.959 292 K CB -0.402 32.064 32.500 -0.056 0.000 0.890 292 K HN 0.404 nan 8.250 nan 0.000 0.459 293 T N 3.455 117.938 114.554 -0.118 0.000 3.364 293 T HA 0.285 4.635 4.350 -0.000 0.000 0.323 293 T C -0.321 174.272 174.700 -0.179 0.000 1.323 293 T CA -0.343 61.678 62.100 -0.132 0.000 1.073 293 T CB -0.045 68.771 68.868 -0.086 0.000 1.150 293 T HN 0.064 nan 8.240 nan 0.000 0.727 294 R N 2.371 122.702 120.500 -0.282 0.000 2.598 294 R HA 0.625 4.965 4.340 -0.000 0.000 0.279 294 R C -0.014 176.078 176.300 -0.346 0.000 0.984 294 R CA -0.793 55.065 56.100 -0.405 0.000 0.999 294 R CB 1.142 30.964 30.300 -0.797 0.000 1.114 294 R HN 0.590 nan 8.270 nan 0.000 0.493 295 N N 0.890 119.417 118.700 -0.289 0.000 2.777 295 N HA 0.034 4.774 4.740 -0.000 0.000 0.260 295 N C -0.375 175.111 175.510 -0.041 0.000 1.113 295 N CA -0.360 52.560 53.050 -0.216 0.000 0.996 295 N CB 0.841 39.253 38.487 -0.124 0.000 1.584 295 N HN 0.606 nan 8.380 nan 0.000 0.573 296 Y N 1.727 122.087 120.300 0.101 0.000 2.569 296 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 296 Y C 2.104 178.175 175.900 0.286 0.000 1.144 296 Y CA 0.851 59.131 58.100 0.300 0.000 1.321 296 Y CB 0.438 39.016 38.460 0.197 0.000 0.982 296 Y HN 0.691 nan 8.280 nan 0.000 0.558 297 G N -0.859 108.042 108.800 0.169 0.000 3.453 297 G HA2 0.323 4.283 3.960 -0.000 0.000 0.263 297 G HA3 0.323 4.283 3.960 -0.000 0.000 0.263 297 G C 0.784 175.664 174.900 -0.034 0.000 1.060 297 G CA 0.360 45.427 45.100 -0.055 0.000 0.793 297 G HN 0.384 nan 8.290 nan 0.000 0.532 298 G N 0.704 109.499 108.800 -0.009 0.000 3.022 298 G HA2 0.325 4.285 3.960 -0.000 0.000 0.157 298 G HA3 0.325 4.285 3.960 -0.000 0.000 0.157 298 G C 1.641 176.411 174.900 -0.217 0.000 1.468 298 G CA 0.842 45.856 45.100 -0.142 0.000 1.058 298 G HN 0.401 nan 8.290 nan 0.000 0.581 299 S N -0.823 114.740 115.700 -0.228 0.000 2.474 299 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 299 S C 2.039 176.534 174.600 -0.174 0.000 0.997 299 S CA 1.963 60.013 58.200 -0.250 0.000 0.949 299 S CB -0.531 62.605 63.200 -0.108 0.000 0.766 299 S HN 0.368 nan 8.310 nan 0.000 0.517 300 T N 1.127 115.639 114.554 -0.069 0.000 2.746 300 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 300 T C 1.368 175.918 174.700 -0.250 0.000 1.039 300 T CA 1.502 63.574 62.100 -0.047 0.000 1.142 300 T CB -0.566 68.436 68.868 0.223 0.000 0.866 300 T HN 0.561 nan 8.240 nan 0.000 0.444 301 Y N 1.692 121.845 120.300 -0.245 0.000 2.128 301 Y HA -0.075 4.475 4.550 -0.000 0.000 0.284 301 Y C 1.963 177.626 175.900 -0.396 0.000 1.154 301 Y CA 1.124 59.069 58.100 -0.258 0.000 1.149 301 Y CB -0.497 37.908 38.460 -0.091 0.000 0.976 301 Y HN 0.141 nan 8.280 nan 0.000 0.505 302 L N -1.664 119.298 121.223 -0.434 0.000 2.156 302 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 302 L C 2.095 178.750 176.870 -0.358 0.000 1.095 302 L CA 0.685 55.160 54.840 -0.609 0.000 0.770 302 L CB -0.475 40.855 42.059 -1.214 0.000 0.914 302 L HN 0.098 nan 8.230 nan 0.000 0.439 303 V N -1.645 118.089 119.914 -0.300 0.000 2.391 303 V HA -0.175 3.945 4.120 -0.000 0.000 0.237 303 V C 2.419 178.313 176.094 -0.333 0.000 1.046 303 V CA 1.260 63.450 62.300 -0.182 0.000 1.053 303 V CB -0.067 31.691 31.823 -0.108 0.000 0.704 303 V HN 0.450 nan 8.190 nan 0.000 0.475 304 C N 1.356 120.309 119.300 -0.579 0.000 2.425 304 C HA -0.054 4.405 4.460 -0.000 0.000 0.277 304 C C 2.835 177.211 174.990 -1.023 0.000 1.280 304 C CA 0.854 59.335 59.018 -0.895 0.000 1.744 304 C CB -1.672 25.215 27.740 -1.422 0.000 1.989 304 C HN 0.714 nan 8.230 nan 0.000 0.491 305 G N 0.213 108.388 108.800 -1.042 0.000 2.509 305 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 305 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 305 G C 1.455 176.167 174.900 -0.313 0.000 1.124 305 G CA 1.653 46.394 45.100 -0.598 0.000 0.776 305 G HN 0.643 nan 8.290 nan 0.000 0.547 306 T N -2.829 111.595 114.554 -0.218 0.000 3.085 306 T HA 0.430 4.780 4.350 -0.000 0.000 0.264 306 T C 0.709 175.480 174.700 0.119 0.000 1.019 306 T CA -0.602 61.530 62.100 0.053 0.000 0.910 306 T CB 0.682 69.643 68.868 0.155 0.000 1.059 306 T HN -0.034 nan 8.240 nan 0.000 0.542 307 R N 0.575 121.015 120.500 -0.099 0.000 2.873 307 R HA 0.855 5.195 4.340 -0.000 0.000 0.264 307 R C -1.290 174.892 176.300 -0.197 0.000 1.026 307 R CA -0.966 55.111 56.100 -0.038 0.000 1.002 307 R CB 1.744 32.014 30.300 -0.051 0.000 1.174 307 R HN 0.151 nan 8.270 nan 0.000 0.488 308 V N 0.016 119.909 119.914 -0.035 0.000 2.971 308 V HA 0.638 4.757 4.120 -0.000 0.000 0.309 308 V C -0.679 175.443 176.094 0.046 0.000 1.130 308 V CA -0.836 61.442 62.300 -0.038 0.000 0.964 308 V CB 2.094 33.957 31.823 0.066 0.000 1.029 308 V HN 0.972 nan 8.190 nan 0.000 0.427 309 A N 3.694 126.534 122.820 0.034 0.000 2.587 309 A HA 0.504 4.824 4.320 -0.000 0.000 0.233 309 A C 1.545 179.163 177.584 0.057 0.000 1.049 309 A CA 1.089 53.149 52.037 0.038 0.000 0.754 309 A CB -0.405 18.614 19.000 0.032 0.000 0.977 309 A HN 2.682 nan 8.150 nan 0.000 0.509 310 G N 0.891 109.719 108.800 0.046 0.000 2.254 310 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 310 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 310 G C 0.367 175.304 174.900 0.060 0.000 1.003 310 G CA 0.258 45.390 45.100 0.052 0.000 0.622 310 G HN 0.765 nan 8.290 nan 0.000 0.507 311 M N 3.128 122.760 119.600 0.054 0.000 2.243 311 M HA 0.340 4.820 4.480 -0.000 0.000 0.341 311 M C -1.756 174.500 176.300 -0.074 0.000 1.130 311 M CA -1.315 53.971 55.300 -0.022 0.000 1.162 311 M CB 0.634 33.218 32.600 -0.026 0.000 1.497 311 M HN 0.073 nan 8.290 nan 0.000 0.456 312 P HA 0.125 nan 4.420 nan 0.000 0.275 312 P C -1.099 176.148 177.300 -0.089 0.000 1.227 312 P CA -0.077 62.960 63.100 -0.105 0.000 0.781 312 P CB 0.521 32.150 31.700 -0.118 0.000 0.906 313 R N 1.885 122.379 120.500 -0.010 0.000 3.059 313 R HA -0.186 4.153 4.340 -0.000 0.000 0.251 313 R C 1.237 177.662 176.300 0.207 0.000 0.886 313 R CA 0.153 56.305 56.100 0.087 0.000 0.634 313 R CB -1.886 28.315 30.300 -0.165 0.000 1.282 313 R HN 0.551 nan 8.270 nan 0.000 0.487 314 M N -0.428 119.261 119.600 0.149 0.000 2.229 314 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 314 M C 1.923 178.278 176.300 0.091 0.000 1.063 314 M CA 1.893 57.246 55.300 0.090 0.000 1.114 314 M CB 0.197 32.811 32.600 0.023 0.000 1.387 314 M HN 0.804 nan 8.290 nan 0.000 0.420 315 G N 0.483 109.313 108.800 0.049 0.000 2.162 315 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 315 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 315 G C 0.343 175.099 174.900 -0.239 0.000 0.976 315 G CA 0.559 45.433 45.100 -0.377 0.000 0.655 315 G HN 0.520 nan 8.290 nan 0.000 0.533 316 T N -2.218 112.263 114.554 -0.122 0.000 2.802 316 T HA 0.572 4.922 4.350 -0.000 0.000 0.311 316 T C 1.185 175.844 174.700 -0.069 0.000 1.405 316 T CA 1.098 63.134 62.100 -0.107 0.000 1.016 316 T CB 0.927 69.718 68.868 -0.130 0.000 1.352 316 T HN 0.957 nan 8.240 nan 0.000 0.498 317 T N 0.109 114.625 114.554 -0.063 0.000 3.107 317 T HA 0.292 4.642 4.350 -0.000 0.000 0.249 317 T C 0.424 175.114 174.700 -0.017 0.000 1.096 317 T CA 0.005 62.083 62.100 -0.037 0.000 1.012 317 T CB -0.195 68.651 68.868 -0.036 0.000 0.977 317 T HN 0.388 nan 8.240 nan 0.000 0.527 318 N N 1.028 119.715 118.700 -0.022 0.000 2.576 318 N HA 0.462 5.202 4.740 -0.000 0.000 0.269 318 N C -0.770 174.749 175.510 0.014 0.000 1.058 318 N CA -0.422 52.658 53.050 0.050 0.000 0.860 318 N CB 1.470 40.044 38.487 0.144 0.000 1.249 318 N HN 0.352 nan 8.380 nan 0.000 0.525 319 G N 1.772 110.584 108.800 0.021 0.000 2.335 319 G HA2 0.274 4.234 3.960 -0.000 0.000 0.314 319 G HA3 0.274 4.234 3.960 -0.000 0.000 0.314 319 G C 0.257 175.211 174.900 0.090 0.000 1.129 319 G CA -0.443 44.618 45.100 -0.065 0.000 0.912 319 G HN 0.574 nan 8.290 nan 0.000 0.443 320 W N 1.738 122.922 121.300 -0.193 0.000 2.905 320 W HA 0.091 4.751 4.660 -0.000 0.000 0.251 320 W C 1.595 177.969 176.519 -0.242 0.000 1.305 320 W CA -0.056 57.169 57.345 -0.200 0.000 1.465 320 W CB -0.976 28.376 29.460 -0.181 0.000 1.122 320 W HN 0.896 nan 8.180 nan 0.000 0.659 321 S N -1.374 114.127 115.700 -0.331 0.000 3.524 321 S HA -0.276 4.194 4.470 -0.000 0.000 0.377 321 S C 0.568 174.914 174.600 -0.424 0.000 0.949 321 S CA 0.851 58.439 58.200 -1.020 0.000 1.264 321 S CB -2.218 60.588 63.200 -0.658 0.000 0.918 321 S HN 0.268 nan 8.310 nan 0.000 0.517 322 C N 0.290 119.402 119.300 -0.313 0.000 2.378 322 C HA 0.475 4.935 4.460 -0.000 0.000 0.389 322 C C 1.084 175.947 174.990 -0.212 0.000 1.394 322 C CA -0.015 58.764 59.018 -0.398 0.000 2.275 322 C CB -0.321 26.864 27.740 -0.924 0.000 2.567 322 C HN 0.862 nan 8.230 nan 0.000 0.556 323 I N 2.119 122.704 120.570 0.026 0.000 2.354 323 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 323 I C -0.567 175.849 176.117 0.497 0.000 0.989 323 I CA -0.219 61.215 61.300 0.224 0.000 1.188 323 I CB 0.772 38.883 38.000 0.185 0.000 1.342 323 I HN 0.291 nan 8.210 nan 0.000 0.457 324 F N 4.386 124.497 119.950 0.269 0.000 2.664 324 F HA 0.910 5.437 4.527 -0.000 0.000 0.317 324 F C -0.505 175.385 175.800 0.150 0.000 1.108 324 F CA -1.275 56.817 58.000 0.154 0.000 0.957 324 F CB 0.976 39.909 39.000 -0.112 0.000 1.365 324 F HN 0.387 nan 8.300 nan 0.000 0.475 325 A N 2.188 125.209 122.820 0.335 0.000 2.354 325 A HA 0.613 4.933 4.320 -0.000 0.000 0.269 325 A C 0.083 177.817 177.584 0.249 0.000 1.109 325 A CA -0.749 51.423 52.037 0.225 0.000 0.800 325 A CB 0.325 19.455 19.000 0.217 0.000 1.045 325 A HN 0.836 nan 8.150 nan 0.000 0.489 326 R N 1.149 121.744 120.500 0.157 0.000 2.577 326 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 326 R C 1.426 177.854 176.300 0.214 0.000 1.084 326 R CA 0.159 56.392 56.100 0.221 0.000 1.163 326 R CB 0.670 31.092 30.300 0.203 0.000 1.100 326 R HN 0.820 nan 8.270 nan 0.000 0.547 327 A N 1.478 124.435 122.820 0.228 0.000 1.940 327 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 327 A C 2.159 179.840 177.584 0.162 0.000 1.176 327 A CA 2.077 54.218 52.037 0.174 0.000 0.631 327 A CB -0.733 18.357 19.000 0.150 0.000 0.814 327 A HN 0.840 nan 8.150 nan 0.000 0.446 328 A N -1.019 121.907 122.820 0.178 0.000 1.940 328 A HA -0.145 4.174 4.320 -0.000 0.000 0.219 328 A C 2.157 179.817 177.584 0.126 0.000 1.176 328 A CA 2.298 54.444 52.037 0.182 0.000 0.631 328 A CB -0.485 18.658 19.000 0.238 0.000 0.814 328 A HN 0.585 nan 8.150 nan 0.000 0.446 329 M N -0.063 119.597 119.600 0.101 0.000 2.117 329 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 329 M C 1.865 178.221 176.300 0.093 0.000 1.065 329 M CA 1.872 57.206 55.300 0.057 0.000 1.114 329 M CB -0.623 32.018 32.600 0.068 0.000 1.361 329 M HN 0.111 nan 8.290 nan 0.000 0.408 330 V N 0.046 120.056 119.914 0.161 0.000 2.407 330 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 330 V C 2.378 178.652 176.094 0.300 0.000 1.055 330 V CA 2.131 64.586 62.300 0.258 0.000 1.049 330 V CB -1.055 30.887 31.823 0.199 0.000 0.662 330 V HN 0.634 nan 8.190 nan 0.000 0.455 331 Q N -0.233 119.679 119.800 0.186 0.000 2.291 331 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 331 Q C 2.098 178.123 176.000 0.042 0.000 0.976 331 Q CA 0.931 56.826 55.803 0.153 0.000 0.875 331 Q CB 0.056 28.864 28.738 0.117 0.000 0.927 331 Q HN 0.473 nan 8.270 nan 0.000 0.450 332 K N -0.503 119.858 120.400 -0.065 0.000 2.280 332 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 332 K C 1.124 177.399 176.600 -0.543 0.000 1.047 332 K CA 1.064 57.156 56.287 -0.325 0.000 0.942 332 K CB 0.009 32.226 32.500 -0.471 0.000 0.739 332 K HN 0.309 nan 8.250 nan 0.000 0.457 333 F N -1.324 118.525 119.950 -0.168 0.000 2.717 333 F HA 0.192 4.719 4.527 -0.000 0.000 0.297 333 F C 0.166 175.513 175.800 -0.755 0.000 1.113 333 F CA -0.270 57.455 58.000 -0.458 0.000 1.319 333 F CB 0.523 39.201 39.000 -0.537 0.000 1.097 333 F HN -0.222 nan 8.300 nan 0.000 0.595 334 F N -0.204 119.807 119.950 0.101 0.000 2.771 334 F HA 0.207 4.733 4.527 -0.000 0.000 0.365 334 F C 1.209 177.023 175.800 0.023 0.000 1.169 334 F CA -1.062 56.972 58.000 0.057 0.000 1.093 334 F CB 0.824 39.861 39.000 0.060 0.000 1.363 334 F HN -0.180 nan 8.300 nan 0.000 0.496 335 S N 0.523 116.290 115.700 0.111 0.000 2.387 335 S HA -0.209 4.261 4.470 -0.000 0.000 0.230 335 S C 0.780 175.435 174.600 0.092 0.000 1.035 335 S CA 1.208 59.449 58.200 0.067 0.000 1.014 335 S CB -0.236 62.977 63.200 0.022 0.000 0.836 335 S HN 0.519 nan 8.310 nan 0.000 0.466 336 N N 1.029 119.800 118.700 0.118 0.000 2.501 336 N HA 0.329 5.069 4.740 -0.000 0.000 0.245 336 N C 0.469 176.043 175.510 0.106 0.000 0.974 336 N CA -0.448 52.656 53.050 0.091 0.000 0.941 336 N CB 0.626 39.155 38.487 0.070 0.000 1.122 336 N HN 0.274 nan 8.380 nan 0.000 0.507 337 L N 2.127 123.394 121.223 0.073 0.000 2.349 337 L HA -0.098 4.241 4.340 -0.000 0.000 0.220 337 L C 1.549 178.392 176.870 -0.044 0.000 1.130 337 L CA 0.961 55.817 54.840 0.026 0.000 0.791 337 L CB -0.086 41.988 42.059 0.025 0.000 0.918 337 L HN 0.593 nan 8.230 nan 0.000 0.444 338 E N -0.046 120.143 120.200 -0.017 0.000 2.338 338 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 338 E C 0.960 177.524 176.600 -0.059 0.000 1.007 338 E CA 0.642 57.020 56.400 -0.037 0.000 0.849 338 E CB 0.036 29.729 29.700 -0.013 0.000 0.774 338 E HN 0.525 nan 8.360 nan 0.000 0.506 339 D N 0.310 120.683 120.400 -0.044 0.000 2.349 339 D HA -0.009 4.631 4.640 -0.000 0.000 0.215 339 D C 0.213 176.344 176.300 -0.281 0.000 1.016 339 D CA 0.223 54.203 54.000 -0.034 0.000 0.870 339 D CB 0.406 41.304 40.800 0.164 0.000 0.917 339 D HN -0.055 nan 8.370 nan 0.000 0.524 340 V N 2.950 122.549 119.914 -0.525 0.000 2.521 340 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 340 V C -2.029 173.801 176.094 -0.439 0.000 1.034 340 V CA -1.206 60.565 62.300 -0.881 0.000 1.045 340 V CB 0.657 32.070 31.823 -0.684 0.000 0.974 340 V HN -0.107 nan 8.190 nan 0.000 0.480 341 P HA 0.171 nan 4.420 nan 0.000 0.261 341 P C -0.410 176.787 177.300 -0.173 0.000 1.203 341 P CA 0.528 63.519 63.100 -0.182 0.000 0.767 341 P CB 0.200 31.834 31.700 -0.111 0.000 0.785 342 M N 2.904 122.423 119.600 -0.135 0.000 2.501 342 M HA 0.291 4.771 4.480 -0.000 0.000 0.293 342 M C -0.545 175.696 176.300 -0.098 0.000 1.192 342 M CA -1.195 54.029 55.300 -0.127 0.000 0.886 342 M CB 1.990 34.514 32.600 -0.127 0.000 1.710 342 M HN 0.100 nan 8.290 nan 0.000 0.457 343 L N 4.550 125.711 121.223 -0.105 0.000 2.410 343 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 343 L C -2.187 174.615 176.870 -0.113 0.000 1.152 343 L CA -0.580 54.188 54.840 -0.120 0.000 0.855 343 L CB 0.060 42.055 42.059 -0.108 0.000 1.129 343 L HN 0.384 nan 8.230 nan 0.000 0.463 344 P HA 0.103 nan 4.420 nan 0.000 0.266 344 P C 0.017 177.271 177.300 -0.077 0.000 1.195 344 P CA 0.239 63.289 63.100 -0.082 0.000 0.768 344 P CB 0.821 32.483 31.700 -0.065 0.000 0.838 345 A N 3.350 126.136 122.820 -0.056 0.000 1.933 345 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 345 A C 1.567 179.128 177.584 -0.038 0.000 1.175 345 A CA 1.990 53.999 52.037 -0.047 0.000 0.628 345 A CB -1.084 17.893 19.000 -0.037 0.000 0.814 345 A HN 0.667 nan 8.150 nan 0.000 0.444 346 D N -0.684 119.697 120.400 -0.032 0.000 2.363 346 D HA 0.072 4.712 4.640 -0.000 0.000 0.226 346 D C 0.070 176.359 176.300 -0.019 0.000 1.020 346 D CA 0.150 54.137 54.000 -0.021 0.000 0.892 346 D CB -0.506 40.286 40.800 -0.014 0.000 0.900 346 D HN 0.134 nan 8.370 nan 0.000 0.531 347 V N 1.597 121.488 119.914 -0.038 0.000 2.370 347 V HA 0.131 4.251 4.120 -0.000 0.000 0.279 347 V C 0.420 176.510 176.094 -0.006 0.000 1.029 347 V CA -0.813 61.464 62.300 -0.038 0.000 0.870 347 V CB 1.482 33.210 31.823 -0.158 0.000 0.984 347 V HN 0.035 nan 8.190 nan 0.000 0.451 348 E N 4.367 124.589 120.200 0.037 0.000 2.354 348 E HA 0.356 4.706 4.350 -0.000 0.000 0.269 348 E C -0.476 176.159 176.600 0.058 0.000 1.036 348 E CA -0.188 56.233 56.400 0.035 0.000 0.876 348 E CB 1.918 31.639 29.700 0.035 0.000 1.009 348 E HN 0.494 nan 8.360 nan 0.000 0.416 349 I N 4.396 124.949 120.570 -0.028 0.000 2.297 349 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 349 I C -1.961 174.059 176.117 -0.162 0.000 1.033 349 I CA -1.985 59.221 61.300 -0.156 0.000 1.253 349 I CB 0.820 38.719 38.000 -0.170 0.000 1.396 349 I HN 0.101 nan 8.210 nan 0.000 0.476 350 P HA -0.038 nan 4.420 nan 0.000 0.263 350 P C 0.870 178.100 177.300 -0.117 0.000 1.175 350 P CA 0.204 63.228 63.100 -0.127 0.000 0.761 350 P CB 0.480 32.098 31.700 -0.136 0.000 0.794 351 T N -0.695 113.821 114.554 -0.063 0.000 3.081 351 T HA 0.143 4.493 4.350 -0.000 0.000 0.255 351 T C 0.468 175.145 174.700 -0.039 0.000 1.113 351 T CA 0.412 62.483 62.100 -0.048 0.000 1.082 351 T CB 0.079 68.930 68.868 -0.028 0.000 0.939 351 T HN 0.299 nan 8.240 nan 0.000 0.506 352 K N -0.280 120.098 120.400 -0.037 0.000 2.482 352 K HA 0.568 4.887 4.320 -0.000 0.000 0.257 352 K C 0.332 176.919 176.600 -0.022 0.000 0.969 352 K CA -0.774 55.500 56.287 -0.023 0.000 0.842 352 K CB 1.928 34.423 32.500 -0.009 0.000 1.359 352 K HN 0.032 nan 8.250 nan 0.000 0.441 353 G N 0.822 109.615 108.800 -0.010 0.000 2.136 353 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 353 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 353 G C -0.059 174.840 174.900 -0.002 0.000 0.989 353 G CA -0.013 45.088 45.100 0.002 0.000 0.682 353 G HN 0.406 nan 8.290 nan 0.000 0.522 354 L N -0.154 121.057 121.223 -0.021 0.000 2.960 354 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 354 L C 0.681 177.548 176.870 -0.005 0.000 1.327 354 L CA -0.517 54.310 54.840 -0.021 0.000 0.860 354 L CB 0.748 42.757 42.059 -0.084 0.000 1.239 354 L HN -0.005 nan 8.230 nan 0.000 0.551 355 D N -0.498 119.905 120.400 0.006 0.000 2.290 355 D HA -0.015 4.624 4.640 -0.000 0.000 0.224 355 D C 1.321 177.631 176.300 0.016 0.000 0.967 355 D CA 0.914 54.919 54.000 0.010 0.000 0.893 355 D CB 0.332 41.137 40.800 0.008 0.000 1.037 355 D HN 0.315 nan 8.370 nan 0.000 0.477 356 T N -0.877 113.689 114.554 0.019 0.000 2.868 356 T HA 0.083 4.432 4.350 -0.000 0.000 0.292 356 T C 0.744 175.460 174.700 0.026 0.000 1.028 356 T CA -0.596 61.517 62.100 0.021 0.000 1.059 356 T CB 1.154 70.035 68.868 0.021 0.000 0.991 356 T HN -0.172 nan 8.240 nan 0.000 0.531 357 D N 0.258 120.671 120.400 0.021 0.000 2.178 357 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 357 D C 1.894 178.210 176.300 0.027 0.000 0.980 357 D CA 0.911 54.922 54.000 0.018 0.000 0.842 357 D CB -0.017 40.784 40.800 0.002 0.000 0.948 357 D HN 0.683 nan 8.370 nan 0.000 0.472 358 E N 0.730 120.945 120.200 0.025 0.000 2.077 358 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 358 E C 2.001 178.630 176.600 0.047 0.000 0.989 358 E CA 0.862 57.280 56.400 0.029 0.000 0.800 358 E CB 0.092 29.805 29.700 0.022 0.000 0.746 358 E HN 0.454 nan 8.360 nan 0.000 0.452 359 Q N -0.192 119.638 119.800 0.050 0.000 2.079 359 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 359 Q C 2.281 178.342 176.000 0.102 0.000 0.974 359 Q CA 0.816 56.660 55.803 0.068 0.000 0.840 359 Q CB 0.054 28.822 28.738 0.050 0.000 0.898 359 Q HN 0.268 nan 8.270 nan 0.000 0.430 360 I N 1.455 122.078 120.570 0.088 0.000 2.179 360 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 360 I C 1.665 177.885 176.117 0.172 0.000 1.088 360 I CA 1.400 62.774 61.300 0.123 0.000 1.357 360 I CB -1.070 36.985 38.000 0.092 0.000 1.051 360 I HN 0.204 nan 8.210 nan 0.000 0.409 361 D N 1.108 121.579 120.400 0.118 0.000 2.144 361 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 361 D C 2.260 178.627 176.300 0.111 0.000 0.984 361 D CA 1.469 55.534 54.000 0.109 0.000 0.834 361 D CB -0.012 40.823 40.800 0.058 0.000 0.955 361 D HN 0.302 nan 8.370 nan 0.000 0.465 362 A N 0.644 123.529 122.820 0.107 0.000 1.851 362 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 362 A C 2.179 179.826 177.584 0.106 0.000 1.195 362 A CA 1.270 53.358 52.037 0.086 0.000 0.622 362 A CB -1.178 17.874 19.000 0.087 0.000 0.831 362 A HN 0.250 nan 8.150 nan 0.000 0.444 363 F N 1.000 120.978 119.950 0.047 0.000 2.095 363 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 363 F C 1.932 177.802 175.800 0.117 0.000 1.104 363 F CA 2.234 60.284 58.000 0.084 0.000 1.232 363 F CB -0.191 38.876 39.000 0.112 0.000 0.987 363 F HN 0.245 nan 8.300 nan 0.000 0.475 364 D N 0.323 120.918 120.400 0.326 0.000 2.123 364 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 364 D C 2.351 178.694 176.300 0.072 0.000 0.992 364 D CA 1.507 55.643 54.000 0.226 0.000 0.833 364 D CB -0.695 40.257 40.800 0.252 0.000 0.954 364 D HN 0.379 nan 8.370 nan 0.000 0.455 365 A N 0.774 123.614 122.820 0.033 0.000 1.933 365 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 365 A C 2.106 179.622 177.584 -0.114 0.000 1.175 365 A CA 1.816 53.840 52.037 -0.022 0.000 0.628 365 A CB -0.614 18.379 19.000 -0.013 0.000 0.814 365 A HN 0.302 nan 8.150 nan 0.000 0.444 366 E N -0.945 119.120 120.200 -0.225 0.000 2.118 366 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 366 E C 1.162 177.427 176.600 -0.558 0.000 0.992 366 E CA 1.297 57.438 56.400 -0.431 0.000 0.804 366 E CB -0.147 29.170 29.700 -0.638 0.000 0.741 366 E HN 0.764 nan 8.360 nan 0.000 0.458 367 H N -1.352 117.584 119.070 -0.224 0.000 2.549 367 H HA 0.201 4.757 4.556 -0.000 0.000 0.279 367 H C 0.842 176.108 175.328 -0.103 0.000 1.018 367 H CA 0.625 56.564 56.048 -0.181 0.000 1.175 367 H CB 0.962 30.585 29.762 -0.232 0.000 1.485 367 H HN 0.339 nan 8.280 nan 0.000 0.543 368 G N 2.478 111.267 108.800 -0.017 0.000 2.295 368 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 368 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 368 G C 0.721 175.627 174.900 0.010 0.000 1.055 368 G CA 0.680 45.777 45.100 -0.004 0.000 0.922 368 G HN 0.638 nan 8.290 nan 0.000 0.503 369 I N -3.195 117.392 120.570 0.028 0.000 3.491 369 I HA 0.479 4.649 4.170 -0.000 0.000 0.332 369 I C 0.677 176.822 176.117 0.046 0.000 1.565 369 I CA -0.998 60.303 61.300 0.001 0.000 1.050 369 I CB 0.098 38.073 38.000 -0.042 0.000 1.348 369 I HN 0.023 nan 8.210 nan 0.000 0.506 370 R N 0.441 121.001 120.500 0.101 0.000 2.577 370 R HA 0.361 4.700 4.340 -0.000 0.000 0.269 370 R C 1.148 177.550 176.300 0.170 0.000 1.084 370 R CA -0.156 56.053 56.100 0.182 0.000 1.163 370 R CB 0.865 31.238 30.300 0.121 0.000 1.100 370 R HN 0.087 nan 8.270 nan 0.000 0.547 371 T N 1.424 116.115 114.554 0.228 0.000 2.720 371 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 371 T C 1.533 176.286 174.700 0.089 0.000 1.037 371 T CA 1.999 64.201 62.100 0.171 0.000 1.144 371 T CB -0.164 68.795 68.868 0.152 0.000 0.864 371 T HN 0.734 nan 8.240 nan 0.000 0.444 372 E N 1.127 121.368 120.200 0.068 0.000 2.204 372 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 372 E C 1.391 178.016 176.600 0.041 0.000 0.990 372 E CA 1.347 57.772 56.400 0.041 0.000 0.821 372 E CB -0.185 29.532 29.700 0.028 0.000 0.750 372 E HN 0.399 nan 8.360 nan 0.000 0.477 373 D N 0.594 121.025 120.400 0.051 0.000 2.162 373 D HA -0.105 4.534 4.640 -0.000 0.000 0.203 373 D C 1.909 178.247 176.300 0.063 0.000 0.967 373 D CA 1.094 55.122 54.000 0.045 0.000 0.840 373 D CB -0.141 40.681 40.800 0.037 0.000 0.972 373 D HN 0.254 nan 8.370 nan 0.000 0.482 374 M N 0.740 120.383 119.600 0.072 0.000 2.117 374 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 374 M C 1.856 178.230 176.300 0.123 0.000 1.065 374 M CA 1.255 56.622 55.300 0.111 0.000 1.114 374 M CB -0.297 32.354 32.600 0.085 0.000 1.361 374 M HN -0.100 nan 8.290 nan 0.000 0.408 375 I N -0.536 120.057 120.570 0.038 0.000 2.394 375 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 375 I C 2.407 178.523 176.117 -0.002 0.000 1.136 375 I CA 1.215 62.501 61.300 -0.024 0.000 1.425 375 I CB -0.543 37.441 38.000 -0.027 0.000 1.079 375 I HN 0.381 nan 8.210 nan 0.000 0.425 376 K N 1.446 121.864 120.400 0.031 0.000 2.025 376 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 376 K C 2.241 178.876 176.600 0.058 0.000 1.049 376 K CA 1.380 57.686 56.287 0.031 0.000 0.933 376 K CB -0.091 32.428 32.500 0.031 0.000 0.714 376 K HN 0.243 nan 8.250 nan 0.000 0.438 377 A N 0.995 123.888 122.820 0.122 0.000 1.933 377 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 377 A C 2.265 179.979 177.584 0.217 0.000 1.175 377 A CA 1.902 54.069 52.037 0.218 0.000 0.628 377 A CB -0.708 18.481 19.000 0.315 0.000 0.814 377 A HN 0.487 nan 8.150 nan 0.000 0.444 378 A N -1.650 121.210 122.820 0.067 0.000 2.067 378 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 378 A C 1.903 179.387 177.584 -0.168 0.000 1.156 378 A CA 1.322 53.145 52.037 -0.357 0.000 0.683 378 A CB -1.041 17.624 19.000 -0.558 0.000 0.808 378 A HN 1.964 nan 8.150 nan 0.000 0.455 379 G N -0.666 108.091 108.800 -0.071 0.000 2.295 379 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.287 379 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.287 379 G C -0.341 174.526 174.900 -0.055 0.000 1.055 379 G CA 0.533 45.604 45.100 -0.050 0.000 0.922 379 G HN 0.673 nan 8.290 nan 0.000 0.503 380 D N -0.907 119.454 120.400 -0.066 0.000 2.861 380 D HA 0.290 4.930 4.640 -0.000 0.000 0.216 380 D C 0.520 176.758 176.300 -0.103 0.000 1.323 380 D CA -0.621 53.350 54.000 -0.049 0.000 0.917 380 D CB 0.996 41.841 40.800 0.075 0.000 1.582 380 D HN -0.109 nan 8.370 nan 0.000 0.576 381 D N 1.919 122.264 120.400 -0.092 0.000 2.309 381 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 381 D C 1.541 177.755 176.300 -0.143 0.000 0.968 381 D CA 0.715 54.668 54.000 -0.079 0.000 0.882 381 D CB 0.292 41.082 40.800 -0.017 0.000 0.918 381 D HN 0.408 nan 8.370 nan 0.000 0.503 382 R N 0.443 120.780 120.500 -0.273 0.000 2.307 382 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 382 R C 1.263 177.339 176.300 -0.373 0.000 1.000 382 R CA 0.324 56.214 56.100 -0.350 0.000 1.023 382 R CB 0.175 30.262 30.300 -0.355 0.000 0.908 382 R HN -0.051 nan 8.270 nan 0.000 0.473 383 A N 1.661 124.024 122.820 -0.761 0.000 2.711 383 A HA 0.056 4.376 4.320 -0.000 0.000 0.242 383 A C 0.424 177.749 177.584 -0.432 0.000 1.607 383 A CA 0.069 51.376 52.037 -1.217 0.000 1.370 383 A CB -0.834 17.610 19.000 -0.927 0.000 0.934 383 A HN 0.230 nan 8.150 nan 0.000 0.628 384 L N 0.878 122.008 121.223 -0.155 0.000 2.436 384 L HA 0.162 4.502 4.340 -0.000 0.000 0.244 384 L C -0.269 176.666 176.870 0.107 0.000 1.396 384 L CA 0.199 55.067 54.840 0.046 0.000 1.217 384 L CB -0.856 41.286 42.059 0.140 0.000 1.420 384 L HN 0.451 nan 8.230 nan 0.000 0.434 385 L N 0.296 121.556 121.223 0.061 0.000 2.303 385 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 385 L C -0.967 176.024 176.870 0.201 0.000 1.011 385 L CA -1.031 53.886 54.840 0.128 0.000 0.818 385 L CB 1.907 44.011 42.059 0.074 0.000 1.326 385 L HN 0.029 nan 8.230 nan 0.000 0.435 386 Y N -0.132 120.197 120.300 0.049 0.000 2.346 386 Y HA 0.311 4.860 4.550 -0.000 0.000 0.332 386 Y C 0.253 176.156 175.900 0.004 0.000 0.985 386 Y CA -0.909 57.212 58.100 0.036 0.000 1.112 386 Y CB 1.933 40.428 38.460 0.059 0.000 1.170 386 Y HN 0.539 nan 8.280 nan 0.000 0.447 387 S N 2.091 117.462 115.700 -0.548 0.000 2.603 387 S HA 0.369 4.839 4.470 -0.000 0.000 0.232 387 S C 0.857 175.059 174.600 -0.664 0.000 1.016 387 S CA 0.018 57.926 58.200 -0.485 0.000 0.976 387 S CB -0.010 63.030 63.200 -0.266 0.000 0.921 387 S HN 0.866 nan 8.310 nan 0.000 0.516 388 G N 1.622 109.635 108.800 -1.312 0.000 2.647 388 G HA2 0.302 4.262 3.960 -0.000 0.000 0.271 388 G HA3 0.302 4.262 3.960 -0.000 0.000 0.271 388 G C 1.067 175.759 174.900 -0.348 0.000 1.300 388 G CA 0.061 44.715 45.100 -0.743 0.000 0.997 388 G HN 0.825 nan 8.290 nan 0.000 0.533 389 V N -2.118 117.808 119.914 0.021 0.000 3.129 389 V HA 0.262 4.381 4.120 -0.000 0.000 0.259 389 V C 1.564 177.712 176.094 0.090 0.000 1.116 389 V CA 0.669 62.982 62.300 0.021 0.000 1.127 389 V CB -1.081 30.698 31.823 -0.072 0.000 0.742 389 V HN 0.799 nan 8.190 nan 0.000 0.474 390 G N 0.605 109.578 108.800 0.288 0.000 2.255 390 G HA2 0.426 4.386 3.960 -0.000 0.000 0.267 390 G HA3 0.426 4.386 3.960 -0.000 0.000 0.267 390 G C 1.124 176.178 174.900 0.256 0.000 1.177 390 G CA 0.482 45.737 45.100 0.259 0.000 1.027 390 G HN 1.573 nan 8.290 nan 0.000 0.437 391 G N 0.977 109.861 108.800 0.139 0.000 2.195 391 G HA2 0.337 4.297 3.960 -0.000 0.000 0.224 391 G HA3 0.337 4.297 3.960 -0.000 0.000 0.224 391 G C 1.009 175.960 174.900 0.084 0.000 0.990 391 G CA 0.619 45.804 45.100 0.142 0.000 0.639 391 G HN 2.796 nan 8.290 nan 0.000 0.514 392 G N -1.157 107.664 108.800 0.036 0.000 2.555 392 G HA2 0.306 4.266 3.960 -0.000 0.000 0.686 392 G HA3 0.306 4.266 3.960 -0.000 0.000 0.686 392 G C -0.329 174.539 174.900 -0.054 0.000 1.275 392 G CA 0.326 45.415 45.100 -0.018 0.000 0.871 392 G HN 1.086 nan 8.290 nan 0.000 0.603 393 R N 0.602 121.058 120.500 -0.073 0.000 2.449 393 R HA 0.306 4.646 4.340 -0.000 0.000 0.296 393 R C 0.495 176.721 176.300 -0.123 0.000 1.047 393 R CA -0.105 55.939 56.100 -0.093 0.000 1.018 393 R CB 0.211 30.464 30.300 -0.080 0.000 0.962 393 R HN 0.478 nan 8.270 nan 0.000 0.428 394 R N 3.540 123.949 120.500 -0.152 0.000 2.674 394 R HA 0.414 4.753 4.340 -0.000 0.000 0.266 394 R C -0.313 175.892 176.300 -0.158 0.000 1.016 394 R CA -0.672 55.312 56.100 -0.193 0.000 1.062 394 R CB 1.266 31.430 30.300 -0.227 0.000 1.142 394 R HN 0.596 nan 8.270 nan 0.000 0.517 395 K N 0.552 120.854 120.400 -0.163 0.000 2.350 395 K HA 0.469 4.789 4.320 -0.000 0.000 0.241 395 K C 1.132 177.683 176.600 -0.082 0.000 0.994 395 K CA -0.718 55.506 56.287 -0.104 0.000 0.839 395 K CB 1.983 34.435 32.500 -0.079 0.000 1.244 395 K HN 0.329 nan 8.250 nan 0.000 0.443 396 I N -0.013 120.536 120.570 -0.036 0.000 2.810 396 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 396 I C 0.611 176.773 176.117 0.076 0.000 1.131 396 I CA 0.599 61.902 61.300 0.006 0.000 1.453 396 I CB 0.524 38.518 38.000 -0.010 0.000 1.161 396 I HN 0.501 nan 8.210 nan 0.000 0.444 397 Q N 0.233 120.078 119.800 0.076 0.000 2.372 397 Q HA 0.357 4.697 4.340 -0.000 0.000 0.273 397 Q C -0.926 175.163 176.000 0.149 0.000 1.078 397 Q CA -0.353 55.535 55.803 0.141 0.000 0.806 397 Q CB 2.778 31.575 28.738 0.098 0.000 1.332 397 Q HN -0.020 nan 8.270 nan 0.000 0.435 398 T N 0.445 115.166 114.554 0.279 0.000 2.908 398 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 398 T C -0.496 174.463 174.700 0.432 0.000 1.034 398 T CA -0.481 61.783 62.100 0.273 0.000 1.010 398 T CB 0.921 69.919 68.868 0.216 0.000 1.068 398 T HN 0.741 nan 8.240 nan 0.000 0.481 399 D N 1.462 122.053 120.400 0.318 0.000 2.342 399 D HA 0.498 5.138 4.640 -0.000 0.000 0.221 399 D C 0.011 176.631 176.300 0.533 0.000 1.101 399 D CA -0.317 53.885 54.000 0.335 0.000 0.837 399 D CB 0.286 41.168 40.800 0.138 0.000 0.938 399 D HN 0.614 nan 8.370 nan 0.000 0.508 400 A N 0.562 123.668 122.820 0.476 0.000 2.511 400 A HA 0.367 4.687 4.320 -0.000 0.000 0.292 400 A C -0.905 176.612 177.584 -0.112 0.000 1.045 400 A CA -0.765 51.368 52.037 0.160 0.000 0.870 400 A CB 0.334 19.399 19.000 0.109 0.000 1.361 400 A HN 0.177 nan 8.150 nan 0.000 0.396 401 I N 3.412 123.694 120.570 -0.480 0.000 2.577 401 I HA 0.015 4.185 4.170 -0.000 0.000 0.299 401 I C 1.493 177.493 176.117 -0.195 0.000 1.157 401 I CA 0.699 61.769 61.300 -0.385 0.000 1.418 401 I CB 0.301 37.971 38.000 -0.551 0.000 1.467 401 I HN 0.783 nan 8.210 nan 0.000 0.624 402 S N 3.367 118.981 115.700 -0.144 0.000 2.527 402 S HA 0.394 4.864 4.470 -0.000 0.000 0.227 402 S C 0.738 175.216 174.600 -0.203 0.000 1.059 402 S CA 0.193 58.313 58.200 -0.134 0.000 0.919 402 S CB 0.891 64.035 63.200 -0.094 0.000 0.805 402 S HN 0.618 nan 8.310 nan 0.000 0.500 403 G N -0.033 108.622 108.800 -0.241 0.000 2.550 403 G HA2 0.447 4.407 3.960 -0.000 0.000 0.293 403 G HA3 0.447 4.407 3.960 -0.000 0.000 0.293 403 G C -0.284 174.395 174.900 -0.368 0.000 1.402 403 G CA -0.438 44.461 45.100 -0.335 0.000 0.784 403 G HN 0.022 nan 8.290 nan 0.000 0.482 404 F N 1.099 120.758 119.950 -0.485 0.000 2.154 404 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 404 F C 2.800 178.199 175.800 -0.669 0.000 1.087 404 F CA 2.732 60.454 58.000 -0.464 0.000 1.274 404 F CB -0.117 38.759 39.000 -0.207 0.000 1.009 404 F HN 0.440 nan 8.300 nan 0.000 0.485 405 T N -3.319 110.903 114.554 -0.553 0.000 3.194 405 T HA -0.021 4.329 4.350 -0.000 0.000 0.251 405 T C 1.156 175.512 174.700 -0.572 0.000 1.132 405 T CA 0.604 62.366 62.100 -0.563 0.000 1.028 405 T CB -0.513 68.198 68.868 -0.262 0.000 0.976 405 T HN 0.153 nan 8.240 nan 0.000 0.535 406 D N 1.627 121.582 120.400 -0.740 0.000 2.363 406 D HA 0.232 4.872 4.640 -0.000 0.000 0.226 406 D C 0.983 177.028 176.300 -0.425 0.000 1.020 406 D CA 0.359 54.066 54.000 -0.487 0.000 0.892 406 D CB 0.166 40.770 40.800 -0.326 0.000 0.900 406 D HN 0.676 nan 8.370 nan 0.000 0.531 407 G N -0.633 107.737 108.800 -0.717 0.000 2.684 407 G HA2 0.512 4.472 3.960 -0.000 0.000 0.290 407 G HA3 0.512 4.472 3.960 -0.000 0.000 0.290 407 G C -0.838 173.926 174.900 -0.227 0.000 1.425 407 G CA -0.786 44.204 45.100 -0.184 0.000 0.822 407 G HN 0.009 nan 8.290 nan 0.000 0.482 408 L N 0.804 122.013 121.223 -0.023 0.000 2.452 408 L HA 0.306 4.645 4.340 -0.000 0.000 0.267 408 L C 0.806 177.685 176.870 0.015 0.000 1.188 408 L CA -0.316 54.498 54.840 -0.045 0.000 0.821 408 L CB 1.005 43.072 42.059 0.015 0.000 1.102 408 L HN 0.384 nan 8.230 nan 0.000 0.470 409 S N 2.165 117.879 115.700 0.023 0.000 2.584 409 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 409 S C -0.115 174.636 174.600 0.253 0.000 1.311 409 S CA -0.472 57.816 58.200 0.148 0.000 1.034 409 S CB 0.944 64.300 63.200 0.259 0.000 0.939 409 S HN 0.304 nan 8.310 nan 0.000 0.513 410 I N 2.638 123.395 120.570 0.312 0.000 2.330 410 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 410 I C 0.425 176.723 176.117 0.302 0.000 1.001 410 I CA -0.493 61.006 61.300 0.332 0.000 1.193 410 I CB 1.384 39.630 38.000 0.411 0.000 1.345 410 I HN 0.479 nan 8.210 nan 0.000 0.461 411 V N 2.412 122.476 119.914 0.250 0.000 3.043 411 V HA 0.206 4.326 4.120 -0.000 0.000 0.357 411 V C 1.500 177.690 176.094 0.160 0.000 1.372 411 V CA -0.290 62.128 62.300 0.197 0.000 1.214 411 V CB -0.149 31.757 31.823 0.137 0.000 1.224 411 V HN 0.831 nan 8.190 nan 0.000 0.507 412 K N 0.712 121.191 120.400 0.131 0.000 2.032 412 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 412 K C 0.273 176.749 176.600 -0.206 0.000 1.048 412 K CA 1.440 57.650 56.287 -0.128 0.000 0.927 412 K CB -0.014 32.208 32.500 -0.463 0.000 0.712 412 K HN 0.628 nan 8.250 nan 0.000 0.441 413 W N 1.738 123.041 121.300 0.004 0.000 2.315 413 W HA 0.290 4.950 4.660 -0.000 0.000 0.316 413 W C -0.446 176.128 176.519 0.092 0.000 1.211 413 W CA -0.520 56.865 57.345 0.066 0.000 1.201 413 W CB 0.910 30.388 29.460 0.030 0.000 1.184 413 W HN 0.082 nan 8.180 nan 0.000 0.544 414 Q N 1.337 121.331 119.800 0.323 0.000 2.421 414 Q HA 0.206 4.546 4.340 -0.000 0.000 0.280 414 Q C -0.702 175.411 176.000 0.188 0.000 1.085 414 Q CA -0.970 54.991 55.803 0.263 0.000 0.807 414 Q CB 2.545 31.465 28.738 0.302 0.000 1.405 414 Q HN 0.549 nan 8.270 nan 0.000 0.419 415 N N 1.474 120.204 118.700 0.049 0.000 3.025 415 N HA 0.219 4.958 4.740 -0.000 0.000 0.315 415 N C -1.698 173.604 175.510 -0.347 0.000 1.511 415 N CA 0.117 53.098 53.050 -0.115 0.000 1.097 415 N CB 0.411 38.787 38.487 -0.184 0.000 1.395 415 N HN 0.402 nan 8.380 nan 0.000 0.511 416 Y N -0.280 120.050 120.300 0.050 0.000 2.492 416 Y HA 0.397 4.947 4.550 -0.000 0.000 0.346 416 Y C -0.068 175.850 175.900 0.030 0.000 0.997 416 Y CA -0.919 57.201 58.100 0.033 0.000 1.025 416 Y CB 1.358 39.834 38.460 0.027 0.000 1.263 416 Y HN -0.026 nan 8.280 nan 0.000 0.454 417 R N 0.429 121.032 120.500 0.172 0.000 2.441 417 R HA 0.227 4.566 4.340 -0.000 0.000 0.284 417 R C 1.071 177.422 176.300 0.084 0.000 1.070 417 R CA 0.251 56.408 56.100 0.096 0.000 1.047 417 R CB 1.078 31.415 30.300 0.060 0.000 1.016 417 R HN 0.888 nan 8.270 nan 0.000 0.477 418 S N 0.513 116.241 115.700 0.047 0.000 2.447 418 S HA -0.138 4.331 4.470 -0.000 0.000 0.233 418 S C 1.043 175.654 174.600 0.018 0.000 1.006 418 S CA 1.350 59.566 58.200 0.027 0.000 0.957 418 S CB -0.092 63.110 63.200 0.004 0.000 0.773 418 S HN 0.769 nan 8.310 nan 0.000 0.507 419 D N -0.097 120.314 120.400 0.017 0.000 2.339 419 D HA 0.281 4.921 4.640 -0.000 0.000 0.217 419 D C 1.441 177.753 176.300 0.019 0.000 1.050 419 D CA 0.524 54.531 54.000 0.010 0.000 0.856 419 D CB -0.618 40.183 40.800 0.001 0.000 0.922 419 D HN 0.540 nan 8.370 nan 0.000 0.518 420 G N 0.137 108.959 108.800 0.037 0.000 2.184 420 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 420 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 420 G C 0.264 175.192 174.900 0.047 0.000 0.975 420 G CA 0.391 45.518 45.100 0.046 0.000 0.642 420 G HN 0.486 nan 8.290 nan 0.000 0.536 421 K N 0.878 121.300 120.400 0.037 0.000 2.168 421 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 421 K C -2.253 174.370 176.600 0.038 0.000 1.010 421 K CA -1.645 54.660 56.287 0.029 0.000 0.929 421 K CB 0.475 32.984 32.500 0.016 0.000 0.998 421 K HN 0.032 nan 8.250 nan 0.000 0.479 422 P HA -0.049 nan 4.420 nan 0.000 0.269 422 P C -0.731 176.576 177.300 0.012 0.000 1.209 422 P CA -0.400 62.712 63.100 0.020 0.000 0.776 422 P CB 0.515 32.221 31.700 0.011 0.000 0.876 423 V N -0.158 119.754 119.914 -0.004 0.000 2.904 423 V HA 0.279 4.399 4.120 -0.000 0.000 0.305 423 V C 1.467 177.569 176.094 0.013 0.000 1.067 423 V CA 0.237 62.535 62.300 -0.003 0.000 1.044 423 V CB 0.899 32.700 31.823 -0.037 0.000 1.050 423 V HN 0.631 nan 8.190 nan 0.000 0.475 424 S N -0.008 115.716 115.700 0.040 0.000 2.474 424 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 424 S C 0.699 175.371 174.600 0.120 0.000 0.997 424 S CA 0.922 59.161 58.200 0.065 0.000 0.949 424 S CB -0.607 62.635 63.200 0.069 0.000 0.766 424 S HN 1.060 nan 8.310 nan 0.000 0.517 425 H N -1.280 117.795 119.070 0.009 0.000 2.961 425 H HA 0.599 5.155 4.556 -0.000 0.000 0.371 425 H C 0.331 175.647 175.328 -0.020 0.000 1.190 425 H CA 0.070 56.132 56.048 0.023 0.000 1.138 425 H CB 1.943 31.762 29.762 0.094 0.000 1.816 425 H HN 0.079 nan 8.280 nan 0.000 0.551 426 A N 2.194 124.801 122.820 -0.356 0.000 2.169 426 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 426 A C 1.167 178.729 177.584 -0.037 0.000 1.153 426 A CA 1.526 53.456 52.037 -0.179 0.000 0.756 426 A CB 0.042 18.904 19.000 -0.230 0.000 0.813 426 A HN 0.685 nan 8.150 nan 0.000 0.471 427 T N -2.391 112.311 114.554 0.246 0.000 3.125 427 T HA 0.226 4.575 4.350 -0.000 0.000 0.252 427 T C -0.056 174.537 174.700 -0.178 0.000 0.981 427 T CA 0.091 62.178 62.100 -0.022 0.000 1.069 427 T CB -0.122 68.623 68.868 -0.205 0.000 1.091 427 T HN 0.301 nan 8.240 nan 0.000 0.460 428 Y N 3.634 124.009 120.300 0.125 0.000 2.316 428 Y HA 0.368 4.918 4.550 -0.000 0.000 0.331 428 Y C -2.249 173.638 175.900 -0.021 0.000 1.083 428 Y CA -2.731 55.334 58.100 -0.059 0.000 1.206 428 Y CB 0.576 38.882 38.460 -0.256 0.000 1.195 428 Y HN 0.063 nan 8.280 nan 0.000 0.497 429 P HA 0.035 nan 4.420 nan 0.000 0.274 429 P C -0.509 176.821 177.300 0.049 0.000 1.237 429 P CA -0.143 62.981 63.100 0.041 0.000 0.793 429 P CB 1.606 33.313 31.700 0.012 0.000 0.977 430 D N -1.011 119.414 120.400 0.041 0.000 2.327 430 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 430 D C 0.196 176.530 176.300 0.056 0.000 0.989 430 D CA 0.835 54.861 54.000 0.042 0.000 0.873 430 D CB -0.563 40.259 40.800 0.037 0.000 0.955 430 D HN 0.319 nan 8.370 nan 0.000 0.515 431 T N 2.954 117.555 114.554 0.078 0.000 2.800 431 T HA -0.031 4.319 4.350 -0.000 0.000 0.283 431 T C 0.128 174.906 174.700 0.130 0.000 0.999 431 T CA 0.204 62.381 62.100 0.129 0.000 1.176 431 T CB 0.435 69.428 68.868 0.208 0.000 0.973 431 T HN -0.039 nan 8.240 nan 0.000 0.519 432 D N 2.083 122.568 120.400 0.143 0.000 2.329 432 D HA 0.316 4.955 4.640 -0.000 0.000 0.246 432 D C 0.542 176.970 176.300 0.212 0.000 1.111 432 D CA -0.478 53.601 54.000 0.132 0.000 0.941 432 D CB 0.895 41.785 40.800 0.149 0.000 1.169 432 D HN 0.422 nan 8.370 nan 0.000 0.441 433 I N 2.891 123.556 120.570 0.158 0.000 2.297 433 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 433 I C -1.945 174.359 176.117 0.312 0.000 1.033 433 I CA -1.732 59.727 61.300 0.266 0.000 1.253 433 I CB 1.421 39.376 38.000 -0.075 0.000 1.396 433 I HN -0.031 nan 8.210 nan 0.000 0.476 434 P HA 0.035 nan 4.420 nan 0.000 0.244 434 P C 0.761 178.327 177.300 0.444 0.000 1.769 434 P CA -0.261 63.023 63.100 0.306 0.000 1.102 434 P CB 0.786 32.581 31.700 0.159 0.000 1.937 435 L N 2.502 124.006 121.223 0.469 0.000 2.043 435 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 435 L C 0.435 177.778 176.870 0.789 0.000 1.075 435 L CA 1.996 57.219 54.840 0.638 0.000 0.752 435 L CB -0.609 41.800 42.059 0.583 0.000 0.891 435 L HN 0.051 nan 8.230 nan 0.000 0.432 436 F N 0.421 120.524 119.950 0.255 0.000 2.427 436 F HA 0.520 5.047 4.527 -0.000 0.000 0.348 436 F C 0.251 176.149 175.800 0.165 0.000 1.125 436 F CA -0.935 57.183 58.000 0.196 0.000 0.989 436 F CB 0.880 39.947 39.000 0.111 0.000 1.165 436 F HN -0.136 nan 8.300 nan 0.000 0.442 437 R N 3.018 123.727 120.500 0.348 0.000 2.740 437 R HA 0.357 4.697 4.340 -0.000 0.000 0.282 437 R C 0.749 177.184 176.300 0.225 0.000 0.969 437 R CA -1.059 55.195 56.100 0.256 0.000 0.918 437 R CB 2.343 32.797 30.300 0.257 0.000 1.175 437 R HN 0.588 nan 8.270 nan 0.000 0.464 438 L N 2.784 124.105 121.223 0.163 0.000 2.189 438 L HA -0.152 4.188 4.340 -0.000 0.000 0.214 438 L C 1.932 178.981 176.870 0.298 0.000 1.097 438 L CA 2.190 57.141 54.840 0.185 0.000 0.764 438 L CB -0.496 41.700 42.059 0.228 0.000 0.900 438 L HN 0.892 nan 8.230 nan 0.000 0.436 439 A N -0.619 122.401 122.820 0.334 0.000 1.978 439 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 439 A C 2.304 180.194 177.584 0.510 0.000 1.170 439 A CA 1.670 53.944 52.037 0.396 0.000 0.636 439 A CB -0.703 18.409 19.000 0.187 0.000 0.810 439 A HN 0.686 nan 8.150 nan 0.000 0.448 440 E N 0.077 120.638 120.200 0.603 0.000 2.118 440 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 440 E C 2.049 178.782 176.600 0.222 0.000 0.992 440 E CA 1.118 57.738 56.400 0.368 0.000 0.804 440 E CB -0.295 29.483 29.700 0.129 0.000 0.741 440 E HN 0.550 nan 8.360 nan 0.000 0.458 441 A N 0.189 123.110 122.820 0.168 0.000 1.877 441 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 441 A C 1.902 179.496 177.584 0.016 0.000 1.186 441 A CA 1.537 53.610 52.037 0.059 0.000 0.620 441 A CB -0.977 17.999 19.000 -0.039 0.000 0.822 441 A HN 0.447 nan 8.150 nan 0.000 0.443 442 Y N -0.390 119.963 120.300 0.089 0.000 2.181 442 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 442 Y C 2.240 178.126 175.900 -0.024 0.000 1.146 442 Y CA 1.529 59.653 58.100 0.040 0.000 1.164 442 Y CB -0.387 38.091 38.460 0.030 0.000 0.982 442 Y HN 0.192 nan 8.280 nan 0.000 0.515 443 L N -1.148 120.094 121.223 0.031 0.000 2.141 443 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 443 L C 2.231 179.070 176.870 -0.051 0.000 1.094 443 L CA 1.445 56.093 54.840 -0.320 0.000 0.763 443 L CB -0.522 40.861 42.059 -1.125 0.000 0.908 443 L HN 0.231 nan 8.230 nan 0.000 0.437 444 T N -1.143 113.517 114.554 0.178 0.000 2.737 444 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 444 T C 1.991 176.839 174.700 0.247 0.000 1.038 444 T CA 1.201 63.515 62.100 0.357 0.000 1.144 444 T CB -0.136 68.914 68.868 0.303 0.000 0.866 444 T HN 0.239 nan 8.240 nan 0.000 0.434 445 R N 0.719 121.312 120.500 0.156 0.000 2.092 445 R HA 0.023 4.362 4.340 -0.000 0.000 0.231 445 R C 2.590 178.967 176.300 0.130 0.000 1.119 445 R CA 1.198 57.372 56.100 0.123 0.000 0.970 445 R CB -0.386 29.948 30.300 0.057 0.000 0.864 445 R HN 0.361 nan 8.270 nan 0.000 0.440 446 A N 0.930 123.823 122.820 0.122 0.000 1.865 446 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 446 A C 2.027 179.704 177.584 0.155 0.000 1.191 446 A CA 1.768 53.870 52.037 0.109 0.000 0.623 446 A CB -0.665 18.362 19.000 0.046 0.000 0.826 446 A HN 0.578 nan 8.150 nan 0.000 0.444 447 E N -0.240 120.081 120.200 0.201 0.000 2.077 447 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 447 E C 2.124 178.810 176.600 0.143 0.000 0.989 447 E CA 1.018 57.576 56.400 0.263 0.000 0.800 447 E CB -0.265 29.700 29.700 0.441 0.000 0.746 447 E HN 0.527 nan 8.360 nan 0.000 0.452 448 A N 1.223 124.138 122.820 0.158 0.000 1.877 448 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 448 A C 2.183 179.784 177.584 0.028 0.000 1.186 448 A CA 1.416 53.519 52.037 0.111 0.000 0.620 448 A CB -0.664 18.476 19.000 0.234 0.000 0.822 448 A HN 0.343 nan 8.150 nan 0.000 0.443 449 I N -1.827 118.791 120.570 0.080 0.000 2.163 449 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 449 I C 2.386 178.529 176.117 0.044 0.000 1.085 449 I CA 1.760 63.096 61.300 0.060 0.000 1.347 449 I CB -0.371 37.679 38.000 0.084 0.000 1.044 449 I HN 0.465 nan 8.210 nan 0.000 0.408 450 F N 2.075 121.993 119.950 -0.054 0.000 2.134 450 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 450 F C 2.629 178.346 175.800 -0.138 0.000 1.097 450 F CA 1.543 59.501 58.000 -0.069 0.000 1.264 450 F CB -0.273 38.703 39.000 -0.039 0.000 1.001 450 F HN -0.110 nan 8.300 nan 0.000 0.479 451 R N 0.377 120.676 120.500 -0.335 0.000 2.152 451 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 451 R C 1.783 177.830 176.300 -0.422 0.000 1.117 451 R CA 1.297 57.050 56.100 -0.578 0.000 0.981 451 R CB -0.850 28.786 30.300 -1.107 0.000 0.870 451 R HN 0.527 nan 8.270 nan 0.000 0.451 452 Q N -0.710 118.931 119.800 -0.266 0.000 2.360 452 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 452 Q C 0.575 176.487 176.000 -0.148 0.000 0.915 452 Q CA 0.430 56.150 55.803 -0.140 0.000 0.943 452 Q CB 0.809 29.520 28.738 -0.045 0.000 1.064 452 Q HN 0.503 nan 8.270 nan 0.000 0.511 453 G N 0.294 108.954 108.800 -0.233 0.000 2.141 453 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 453 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 453 G C 0.340 175.180 174.900 -0.100 0.000 0.982 453 G CA -0.276 44.708 45.100 -0.193 0.000 0.662 453 G HN 0.519 nan 8.290 nan 0.000 0.527 454 G N -0.618 108.145 108.800 -0.062 0.000 2.531 454 G HA2 0.509 4.469 3.960 -0.000 0.000 0.281 454 G HA3 0.509 4.469 3.960 -0.000 0.000 0.281 454 G C -0.564 174.363 174.900 0.045 0.000 1.382 454 G CA 0.305 45.403 45.100 -0.003 0.000 1.045 454 G HN 0.436 nan 8.290 nan 0.000 0.533 455 D N -1.018 119.415 120.400 0.055 0.000 2.427 455 D HA 0.507 5.146 4.640 -0.000 0.000 0.226 455 D C 0.694 177.044 176.300 0.084 0.000 1.076 455 D CA -0.238 53.807 54.000 0.075 0.000 0.849 455 D CB 1.118 41.948 40.800 0.049 0.000 1.052 455 D HN 0.344 nan 8.370 nan 0.000 0.515 456 A N 2.891 125.780 122.820 0.114 0.000 2.345 456 A HA 0.075 4.395 4.320 -0.000 0.000 0.225 456 A C 1.858 179.471 177.584 0.050 0.000 1.243 456 A CA 0.486 52.580 52.037 0.094 0.000 0.875 456 A CB -0.546 18.532 19.000 0.129 0.000 0.929 456 A HN 0.638 nan 8.150 nan 0.000 0.502 457 T N -2.826 111.751 114.554 0.038 0.000 2.803 457 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 457 T C 1.872 176.577 174.700 0.008 0.000 1.052 457 T CA 1.704 63.810 62.100 0.010 0.000 1.136 457 T CB -0.660 68.214 68.868 0.010 0.000 0.864 457 T HN 0.357 nan 8.240 nan 0.000 0.467 458 G N 1.572 110.389 108.800 0.028 0.000 2.433 458 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 458 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 458 G C 1.401 176.326 174.900 0.041 0.000 1.186 458 G CA 0.908 46.028 45.100 0.033 0.000 0.779 458 G HN 0.453 nan 8.290 nan 0.000 0.543 459 D N 0.479 120.928 120.400 0.082 0.000 2.144 459 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 459 D C 2.579 178.901 176.300 0.037 0.000 0.978 459 D CA 0.302 54.388 54.000 0.144 0.000 0.833 459 D CB -0.002 40.920 40.800 0.203 0.000 0.961 459 D HN 0.177 nan 8.370 nan 0.000 0.470 460 I N 1.476 122.041 120.570 -0.008 0.000 2.163 460 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 460 I C 1.860 177.927 176.117 -0.084 0.000 1.081 460 I CA 0.951 62.212 61.300 -0.065 0.000 1.353 460 I CB -0.998 36.955 38.000 -0.078 0.000 1.054 460 I HN -0.003 nan 8.210 nan 0.000 0.407 461 N N 0.805 119.465 118.700 -0.067 0.000 2.443 461 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 461 N C 1.740 177.190 175.510 -0.101 0.000 1.037 461 N CA 0.814 53.820 53.050 -0.073 0.000 0.896 461 N CB -0.156 38.301 38.487 -0.050 0.000 0.959 461 N HN 0.392 nan 8.380 nan 0.000 0.442 462 E N 1.050 121.168 120.200 -0.137 0.000 2.077 462 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 462 E C 1.956 178.402 176.600 -0.258 0.000 0.989 462 E CA 0.840 57.096 56.400 -0.240 0.000 0.800 462 E CB -0.198 29.231 29.700 -0.451 0.000 0.746 462 E HN 0.308 nan 8.360 nan 0.000 0.452 463 L N -0.215 120.871 121.223 -0.228 0.000 2.156 463 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 463 L C 2.542 179.344 176.870 -0.114 0.000 1.095 463 L CA 1.014 55.756 54.840 -0.163 0.000 0.770 463 L CB -0.295 41.692 42.059 -0.120 0.000 0.914 463 L HN 0.076 nan 8.230 nan 0.000 0.439 464 R N 0.105 120.540 120.500 -0.109 0.000 2.148 464 R HA -0.084 4.255 4.340 -0.000 0.000 0.223 464 R C 2.166 178.421 176.300 -0.075 0.000 1.088 464 R CA 0.758 56.804 56.100 -0.090 0.000 0.985 464 R CB -0.044 30.205 30.300 -0.086 0.000 0.880 464 R HN 0.348 nan 8.270 nan 0.000 0.451 465 K N 0.251 120.604 120.400 -0.078 0.000 2.116 465 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 465 K C 2.160 178.729 176.600 -0.051 0.000 1.052 465 K CA 0.465 56.715 56.287 -0.061 0.000 0.952 465 K CB -0.035 32.427 32.500 -0.063 0.000 0.729 465 K HN -0.020 nan 8.250 nan 0.000 0.446 466 R N 1.331 121.794 120.500 -0.062 0.000 2.096 466 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 466 R C 1.534 177.831 176.300 -0.004 0.000 1.127 466 R CA 1.629 57.711 56.100 -0.030 0.000 0.968 466 R CB -0.182 30.099 30.300 -0.031 0.000 0.861 466 R HN 0.157 nan 8.270 nan 0.000 0.440 467 A N 0.758 123.560 122.820 -0.031 0.000 2.278 467 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 467 A C 0.050 177.610 177.584 -0.040 0.000 1.213 467 A CA 0.007 52.015 52.037 -0.047 0.000 0.840 467 A CB -0.145 18.783 19.000 -0.121 0.000 0.866 467 A HN 0.533 nan 8.150 nan 0.000 0.489 468 N N -0.777 117.904 118.700 -0.032 0.000 2.738 468 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 468 N C -0.438 175.051 175.510 -0.034 0.000 1.047 468 N CA 0.913 53.946 53.050 -0.028 0.000 0.707 468 N CB -2.143 36.334 38.487 -0.016 0.000 0.937 468 N HN 0.508 nan 8.380 nan 0.000 0.545 469 C N 0.470 119.744 119.300 -0.043 0.000 2.637 469 C HA 0.176 4.636 4.460 -0.000 0.000 0.418 469 C C 2.427 177.393 174.990 -0.039 0.000 1.319 469 C CA 0.093 59.084 59.018 -0.046 0.000 1.949 469 C CB 0.584 28.290 27.740 -0.057 0.000 2.639 469 C HN 0.587 nan 8.230 nan 0.000 0.594 470 T N -0.035 114.496 114.554 -0.037 0.000 3.023 470 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 470 T C 0.747 175.427 174.700 -0.033 0.000 1.093 470 T CA 0.614 62.696 62.100 -0.030 0.000 1.129 470 T CB 0.132 68.986 68.868 -0.024 0.000 0.899 470 T HN 0.726 nan 8.240 nan 0.000 0.491 471 R N 1.167 121.641 120.500 -0.043 0.000 2.295 471 R HA 0.406 4.746 4.340 -0.000 0.000 0.324 471 R C -0.921 175.348 176.300 -0.051 0.000 0.968 471 R CA -0.714 55.359 56.100 -0.045 0.000 0.837 471 R CB 0.537 30.805 30.300 -0.054 0.000 1.133 471 R HN -0.037 nan 8.270 nan 0.000 0.450 472 K N 2.768 123.141 120.400 -0.044 0.000 2.118 472 K HA 0.302 4.622 4.320 -0.000 0.000 0.254 472 K C -0.639 175.933 176.600 -0.046 0.000 0.961 472 K CA -0.837 55.422 56.287 -0.046 0.000 0.876 472 K CB 2.128 34.606 32.500 -0.036 0.000 1.077 472 K HN 0.334 nan 8.250 nan 0.000 0.440 473 V N 4.168 124.051 119.914 -0.052 0.000 2.488 473 V HA 0.033 4.153 4.120 -0.000 0.000 0.277 473 V C 1.275 177.348 176.094 -0.034 0.000 1.046 473 V CA -0.117 62.153 62.300 -0.051 0.000 0.986 473 V CB 1.097 32.881 31.823 -0.066 0.000 0.989 473 V HN 0.592 nan 8.190 nan 0.000 0.475 474 Q N 2.199 121.982 119.800 -0.027 0.000 2.304 474 Q HA 0.129 4.469 4.340 -0.000 0.000 0.204 474 Q C 0.475 176.471 176.000 -0.006 0.000 0.936 474 Q CA 0.740 56.535 55.803 -0.014 0.000 0.878 474 Q CB 0.343 29.074 28.738 -0.011 0.000 0.983 474 Q HN 0.720 nan 8.270 nan 0.000 0.516 475 T N 1.673 116.220 114.554 -0.012 0.000 2.809 475 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 475 T C -0.498 174.186 174.700 -0.027 0.000 0.992 475 T CA -0.402 61.699 62.100 0.001 0.000 0.957 475 T CB 2.402 71.276 68.868 0.011 0.000 0.942 475 T HN -0.199 nan 8.240 nan 0.000 0.439 476 V N 4.902 124.802 119.914 -0.024 0.000 2.461 476 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 476 V C 0.867 176.816 176.094 -0.241 0.000 1.047 476 V CA -0.288 61.927 62.300 -0.140 0.000 0.955 476 V CB 0.925 32.673 31.823 -0.124 0.000 0.988 476 V HN 1.116 nan 8.190 nan 0.000 0.471 477 T N 0.262 114.603 114.554 -0.356 0.000 2.888 477 T HA 0.419 4.768 4.350 -0.000 0.000 0.288 477 T C 0.825 175.227 174.700 -0.497 0.000 1.063 477 T CA -0.391 61.515 62.100 -0.324 0.000 1.010 477 T CB 1.922 70.750 68.868 -0.066 0.000 1.214 477 T HN 0.568 nan 8.240 nan 0.000 0.533 478 E N 0.025 120.121 120.200 -0.175 0.000 2.038 478 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 478 E C 2.062 178.724 176.600 0.104 0.000 1.000 478 E CA 1.603 58.042 56.400 0.066 0.000 0.803 478 E CB -0.124 29.730 29.700 0.257 0.000 0.750 478 E HN 0.732 nan 8.360 nan 0.000 0.448 479 Q N 0.489 120.299 119.800 0.016 0.000 2.096 479 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 479 Q C 1.944 177.877 176.000 -0.113 0.000 0.982 479 Q CA 2.057 57.826 55.803 -0.057 0.000 0.850 479 Q CB -0.086 28.610 28.738 -0.069 0.000 0.901 479 Q HN 0.182 nan 8.270 nan 0.000 0.422 480 E N -0.083 120.043 120.200 -0.122 0.000 2.110 480 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 480 E C 1.746 178.260 176.600 -0.144 0.000 0.988 480 E CA 1.165 57.479 56.400 -0.144 0.000 0.804 480 E CB -0.283 29.326 29.700 -0.153 0.000 0.745 480 E HN 0.485 nan 8.360 nan 0.000 0.458 481 L N -0.189 120.963 121.223 -0.119 0.000 2.017 481 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 481 L C 2.406 179.273 176.870 -0.005 0.000 1.073 481 L CA 0.953 55.778 54.840 -0.026 0.000 0.745 481 L CB -0.366 41.794 42.059 0.168 0.000 0.894 481 L HN 0.263 nan 8.230 nan 0.000 0.432 482 I N -0.095 120.354 120.570 -0.203 0.000 2.546 482 I HA -0.235 3.935 4.170 -0.000 0.000 0.255 482 I C 1.738 177.754 176.117 -0.169 0.000 1.163 482 I CA 1.476 62.519 61.300 -0.429 0.000 1.457 482 I CB -0.348 37.189 38.000 -0.772 0.000 1.092 482 I HN 0.167 nan 8.210 nan 0.000 0.434 483 D N 0.021 120.318 120.400 -0.171 0.000 2.183 483 D HA -0.155 4.485 4.640 -0.000 0.000 0.203 483 D C 2.047 178.259 176.300 -0.147 0.000 0.969 483 D CA 0.774 54.671 54.000 -0.172 0.000 0.842 483 D CB 0.025 40.705 40.800 -0.200 0.000 0.957 483 D HN 0.330 nan 8.370 nan 0.000 0.484 484 E N -0.489 119.632 120.200 -0.131 0.000 2.107 484 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 484 E C 1.771 178.349 176.600 -0.037 0.000 0.982 484 E CA 0.852 57.166 56.400 -0.144 0.000 0.809 484 E CB -0.307 29.270 29.700 -0.205 0.000 0.756 484 E HN 0.365 nan 8.360 nan 0.000 0.459 485 W N 0.423 121.719 121.300 -0.005 0.000 2.363 485 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 485 W C 2.320 178.937 176.519 0.164 0.000 1.212 485 W CA 1.257 58.664 57.345 0.103 0.000 1.260 485 W CB -0.250 29.191 29.460 -0.032 0.000 1.131 485 W HN 0.167 nan 8.180 nan 0.000 0.530 486 A N 0.429 123.408 122.820 0.265 0.000 1.841 486 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 486 A C 1.940 179.658 177.584 0.224 0.000 1.195 486 A CA 1.539 53.696 52.037 0.199 0.000 0.611 486 A CB -0.828 18.183 19.000 0.019 0.000 0.835 486 A HN 0.223 nan 8.150 nan 0.000 0.443 487 R N -0.788 119.702 120.500 -0.016 0.000 2.103 487 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 487 R C 2.276 178.732 176.300 0.260 0.000 1.142 487 R CA 1.793 57.842 56.100 -0.085 0.000 0.960 487 R CB -0.224 29.842 30.300 -0.390 0.000 0.858 487 R HN 0.647 nan 8.270 nan 0.000 0.439 488 E N -0.146 120.170 120.200 0.192 0.000 2.051 488 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 488 E C 0.770 177.415 176.600 0.075 0.000 0.979 488 E CA 1.214 57.686 56.400 0.120 0.000 0.803 488 E CB 0.094 29.821 29.700 0.046 0.000 0.761 488 E HN 0.220 nan 8.360 nan 0.000 0.451 489 F N 0.025 120.185 119.950 0.350 0.000 2.639 489 F HA 0.199 4.726 4.527 -0.000 0.000 0.302 489 F C -0.261 175.697 175.800 0.263 0.000 1.097 489 F CA -0.757 57.433 58.000 0.316 0.000 1.294 489 F CB -0.312 38.916 39.000 0.380 0.000 1.027 489 F HN -0.040 nan 8.300 nan 0.000 0.550 490 Y N -0.550 119.945 120.300 0.326 0.000 2.811 490 Y HA 0.180 4.730 4.550 -0.000 0.000 0.334 490 Y C 0.932 177.021 175.900 0.314 0.000 1.247 490 Y CA -1.305 56.957 58.100 0.269 0.000 1.526 490 Y CB 0.222 38.817 38.460 0.224 0.000 1.284 490 Y HN 0.102 nan 8.280 nan 0.000 0.586 491 L N 2.701 124.158 121.223 0.389 0.000 3.730 491 L HA -0.256 4.084 4.340 -0.000 0.000 0.410 491 L C -0.024 177.291 176.870 0.742 0.000 1.234 491 L CA 1.207 56.364 54.840 0.529 0.000 0.911 491 L CB -1.371 41.038 42.059 0.585 0.000 1.942 491 L HN 1.017 nan 8.230 nan 0.000 0.860 492 E N -1.132 119.409 120.200 0.568 0.000 2.676 492 E HA 0.312 4.662 4.350 -0.000 0.000 0.222 492 E C 1.337 178.272 176.600 0.558 0.000 0.968 492 E CA 0.504 57.351 56.400 0.744 0.000 1.090 492 E CB 0.667 30.790 29.700 0.704 0.000 1.066 492 E HN 0.602 nan 8.360 nan 0.000 0.496 493 G N 2.968 111.868 108.800 0.168 0.000 2.137 493 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.237 493 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.237 493 G C 0.825 175.748 174.900 0.039 0.000 1.002 493 G CA 0.738 45.796 45.100 -0.071 0.000 0.702 493 G HN 0.397 nan 8.290 nan 0.000 0.515 494 R N -1.326 119.217 120.500 0.071 0.000 2.521 494 R HA 0.438 4.778 4.340 -0.000 0.000 0.289 494 R C 1.868 178.153 176.300 -0.024 0.000 0.936 494 R CA 0.464 56.597 56.100 0.056 0.000 1.089 494 R CB -0.085 30.230 30.300 0.026 0.000 1.348 494 R HN 0.103 nan 8.270 nan 0.000 0.536 495 R N 2.680 123.169 120.500 -0.018 0.000 2.136 495 R HA -0.174 4.165 4.340 -0.000 0.000 0.242 495 R C 2.202 178.448 176.300 -0.089 0.000 1.131 495 R CA 2.557 58.633 56.100 -0.040 0.000 0.937 495 R CB -0.650 29.636 30.300 -0.023 0.000 0.863 495 R HN 0.392 nan 8.270 nan 0.000 0.435 496 R N -0.479 119.951 120.500 -0.116 0.000 2.096 496 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 496 R C 2.320 178.472 176.300 -0.247 0.000 1.139 496 R CA 2.174 58.123 56.100 -0.253 0.000 0.952 496 R CB -0.781 29.303 30.300 -0.361 0.000 0.854 496 R HN 0.347 nan 8.270 nan 0.000 0.436 497 S N 0.382 115.996 115.700 -0.144 0.000 2.365 497 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 497 S C 1.360 175.919 174.600 -0.069 0.000 1.039 497 S CA 1.837 59.999 58.200 -0.064 0.000 1.033 497 S CB -0.336 62.905 63.200 0.068 0.000 0.887 497 S HN 0.465 nan 8.310 nan 0.000 0.447 498 D N 0.964 121.270 120.400 -0.157 0.000 2.178 498 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 498 D C 1.985 178.282 176.300 -0.006 0.000 0.974 498 D CA 0.818 54.687 54.000 -0.218 0.000 0.841 498 D CB -0.303 40.163 40.800 -0.557 0.000 0.953 498 D HN 0.408 nan 8.370 nan 0.000 0.478 499 L N 0.513 121.745 121.223 0.015 0.000 2.093 499 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 499 L C 2.587 179.634 176.870 0.295 0.000 1.085 499 L CA 0.510 55.465 54.840 0.192 0.000 0.755 499 L CB -0.352 41.882 42.059 0.291 0.000 0.904 499 L HN -0.082 nan 8.230 nan 0.000 0.435 500 V N -0.045 119.978 119.914 0.182 0.000 2.261 500 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 500 V C 2.674 178.877 176.094 0.182 0.000 1.047 500 V CA 1.970 64.384 62.300 0.190 0.000 1.015 500 V CB -0.649 31.212 31.823 0.064 0.000 0.642 500 V HN 0.445 nan 8.190 nan 0.000 0.446 501 R N -0.580 120.009 120.500 0.149 0.000 2.091 501 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 501 R C 1.932 178.325 176.300 0.155 0.000 1.136 501 R CA 1.955 58.124 56.100 0.115 0.000 0.959 501 R CB -0.282 30.073 30.300 0.091 0.000 0.856 501 R HN 0.447 nan 8.270 nan 0.000 0.437 502 F N 0.365 120.362 119.950 0.078 0.000 2.804 502 F HA 0.238 4.765 4.527 -0.000 0.000 0.303 502 F C 1.450 177.332 175.800 0.136 0.000 1.154 502 F CA 0.846 58.913 58.000 0.112 0.000 1.401 502 F CB 0.190 39.259 39.000 0.115 0.000 1.106 502 F HN 0.317 nan 8.300 nan 0.000 0.568 503 G N 0.722 109.690 108.800 0.279 0.000 2.283 503 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 503 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 503 G C 0.781 175.843 174.900 0.270 0.000 1.029 503 G CA 0.691 45.928 45.100 0.229 0.000 0.840 503 G HN 0.447 nan 8.290 nan 0.000 0.505 504 M N -1.500 118.319 119.600 0.366 0.000 2.306 504 M HA 0.340 4.819 4.480 -0.000 0.000 0.292 504 M C 1.661 178.262 176.300 0.502 0.000 1.018 504 M CA -0.348 55.208 55.300 0.426 0.000 1.007 504 M CB 0.234 33.162 32.600 0.547 0.000 1.510 504 M HN 0.171 nan 8.290 nan 0.000 0.537 505 F N 2.034 122.162 119.950 0.297 0.000 2.113 505 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 505 F C 2.399 178.309 175.800 0.183 0.000 1.103 505 F CA 2.214 60.412 58.000 0.330 0.000 1.248 505 F CB -0.099 39.038 39.000 0.228 0.000 0.999 505 F HN 0.181 nan 8.300 nan 0.000 0.475 506 T N -3.515 110.992 114.554 -0.079 0.000 2.969 506 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 506 T C 1.141 175.707 174.700 -0.224 0.000 1.021 506 T CA 0.393 62.309 62.100 -0.305 0.000 1.003 506 T CB -1.154 67.598 68.868 -0.193 0.000 1.040 506 T HN 0.298 nan 8.240 nan 0.000 0.492 507 T N 2.478 116.983 114.554 -0.082 0.000 2.667 507 T HA 0.165 4.515 4.350 -0.000 0.000 0.305 507 T C 0.915 175.551 174.700 -0.107 0.000 1.022 507 T CA 0.137 62.200 62.100 -0.062 0.000 0.995 507 T CB 0.199 69.083 68.868 0.027 0.000 1.026 507 T HN 0.356 nan 8.240 nan 0.000 0.527 508 N N -1.286 117.371 118.700 -0.072 0.000 2.268 508 N HA 0.045 4.785 4.740 -0.000 0.000 0.204 508 N C 1.084 176.595 175.510 0.002 0.000 1.124 508 N CA -0.163 52.840 53.050 -0.080 0.000 0.838 508 N CB -0.025 38.416 38.487 -0.077 0.000 0.994 508 N HN 0.777 nan 8.380 nan 0.000 0.489 509 K N -0.216 120.219 120.400 0.058 0.000 2.283 509 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 509 K C -0.649 176.086 176.600 0.224 0.000 1.048 509 K CA 0.632 56.994 56.287 0.124 0.000 0.948 509 K CB 0.067 32.657 32.500 0.149 0.000 0.742 509 K HN 0.456 nan 8.250 nan 0.000 0.458 510 Y N 0.256 120.587 120.300 0.051 0.000 2.287 510 Y HA 0.279 4.829 4.550 -0.000 0.000 0.321 510 Y C -1.945 173.960 175.900 0.008 0.000 1.173 510 Y CA -1.295 56.872 58.100 0.111 0.000 1.124 510 Y CB 0.952 39.566 38.460 0.256 0.000 1.201 510 Y HN -0.237 nan 8.280 nan 0.000 0.421 511 L N 6.670 127.884 121.223 -0.014 0.000 2.313 511 L HA 0.489 4.829 4.340 -0.000 0.000 0.283 511 L C -1.081 175.632 176.870 -0.260 0.000 1.013 511 L CA -0.724 53.884 54.840 -0.387 0.000 0.816 511 L CB 0.975 42.879 42.059 -0.259 0.000 1.236 511 L HN 0.656 nan 8.230 nan 0.000 0.419 512 W N 1.854 122.923 121.300 -0.385 0.000 2.736 512 W HA 0.499 5.159 4.660 -0.000 0.000 0.355 512 W C -0.316 176.098 176.519 -0.175 0.000 1.102 512 W CA -1.183 56.013 57.345 -0.249 0.000 1.164 512 W CB 0.244 29.517 29.460 -0.312 0.000 1.422 512 W HN 0.495 nan 8.180 nan 0.000 0.572 513 D N 0.291 120.777 120.400 0.143 0.000 2.487 513 D HA -0.160 4.480 4.640 -0.000 0.000 0.243 513 D C -0.126 176.220 176.300 0.075 0.000 1.154 513 D CA 0.250 54.206 54.000 -0.073 0.000 0.876 513 D CB 0.047 40.847 40.800 0.000 0.000 1.161 513 D HN 0.869 nan 8.370 nan 0.000 0.478 514 W N -0.226 121.084 121.300 0.016 0.000 2.303 514 W HA -0.236 4.424 4.660 -0.000 0.000 0.267 514 W C 0.607 177.079 176.519 -0.080 0.000 1.054 514 W CA 0.580 57.926 57.345 0.003 0.000 0.501 514 W CB -1.603 27.908 29.460 0.085 0.000 2.076 514 W HN 0.483 nan 8.180 nan 0.000 1.317 515 K N 1.445 121.718 120.400 -0.211 0.000 2.368 515 K HA 0.411 4.731 4.320 -0.000 0.000 0.282 515 K C 1.375 177.725 176.600 -0.416 0.000 1.035 515 K CA 0.922 56.881 56.287 -0.547 0.000 0.973 515 K CB 0.445 31.985 32.500 -1.599 0.000 0.957 515 K HN 0.426 nan 8.250 nan 0.000 0.474 516 G N 2.800 111.388 108.800 -0.353 0.000 2.168 516 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.263 516 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.263 516 G C 0.776 175.570 174.900 -0.176 0.000 0.977 516 G CA 0.419 45.322 45.100 -0.328 0.000 0.659 516 G HN 1.535 nan 8.290 nan 0.000 0.533 517 G N -1.591 107.181 108.800 -0.048 0.000 2.195 517 G HA2 0.207 4.167 3.960 -0.000 0.000 0.246 517 G HA3 0.207 4.167 3.960 -0.000 0.000 0.246 517 G C 0.743 175.710 174.900 0.112 0.000 0.984 517 G CA 1.186 46.343 45.100 0.094 0.000 0.633 517 G HN 2.304 nan 8.290 nan 0.000 0.525 518 A N 0.894 123.666 122.820 -0.079 0.000 2.328 518 A HA 0.707 5.027 4.320 -0.000 0.000 0.284 518 A C 1.601 178.897 177.584 -0.479 0.000 1.160 518 A CA 0.587 52.504 52.037 -0.200 0.000 0.818 518 A CB 0.205 19.070 19.000 -0.224 0.000 1.087 518 A HN 1.309 nan 8.150 nan 0.000 0.504 519 M N 2.016 121.169 119.600 -0.745 0.000 2.108 519 M HA -0.177 4.303 4.480 -0.000 0.000 0.257 519 M C 0.415 176.144 176.300 -0.952 0.000 1.071 519 M CA 2.325 56.746 55.300 -1.465 0.000 1.093 519 M CB -0.421 31.622 32.600 -0.928 0.000 1.345 519 M HN 0.578 nan 8.290 nan 0.000 0.403 520 N N 1.159 119.545 118.700 -0.523 0.000 2.235 520 N HA 0.290 5.029 4.740 -0.000 0.000 0.209 520 N C 0.249 175.570 175.510 -0.315 0.000 1.122 520 N CA 0.976 53.816 53.050 -0.349 0.000 0.845 520 N CB 0.935 39.286 38.487 -0.228 0.000 1.004 520 N HN 0.667 nan 8.380 nan 0.000 0.499 521 G N 0.080 108.651 108.800 -0.382 0.000 2.721 521 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.686 521 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.686 521 G C -0.699 173.988 174.900 -0.355 0.000 1.236 521 G CA -0.248 44.602 45.100 -0.415 0.000 0.786 521 G HN 0.230 nan 8.290 nan 0.000 0.616 522 T N -0.201 114.113 114.554 -0.400 0.000 2.802 522 T HA 0.820 5.170 4.350 -0.000 0.000 0.311 522 T C 0.528 175.000 174.700 -0.381 0.000 1.405 522 T CA 0.768 62.677 62.100 -0.319 0.000 1.016 522 T CB 1.192 69.915 68.868 -0.243 0.000 1.352 522 T HN 2.228 nan 8.240 nan 0.000 0.498 523 S N 0.947 116.465 115.700 -0.303 0.000 2.652 523 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 523 S C 0.239 174.657 174.600 -0.304 0.000 1.243 523 S CA -0.180 57.832 58.200 -0.313 0.000 0.999 523 S CB 0.961 64.029 63.200 -0.220 0.000 0.973 523 S HN 1.246 nan 8.310 nan 0.000 0.544 524 V N -2.256 117.456 119.914 -0.335 0.000 3.158 524 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 524 V C 0.296 176.235 176.094 -0.258 0.000 1.181 524 V CA -1.190 60.913 62.300 -0.329 0.000 1.054 524 V CB 0.720 32.231 31.823 -0.521 0.000 1.085 524 V HN 1.372 nan 8.190 nan 0.000 0.446 525 A N 1.029 123.699 122.820 -0.250 0.000 2.520 525 A HA 0.399 4.719 4.320 -0.000 0.000 0.235 525 A C 1.541 178.930 177.584 -0.326 0.000 1.065 525 A CA 0.526 52.366 52.037 -0.328 0.000 0.764 525 A CB 0.013 18.631 19.000 -0.636 0.000 1.002 525 A HN 1.988 nan 8.150 nan 0.000 0.502 526 S N 0.814 116.402 115.700 -0.185 0.000 2.447 526 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 526 S C 1.425 175.998 174.600 -0.046 0.000 1.006 526 S CA 1.455 59.611 58.200 -0.072 0.000 0.957 526 S CB -0.787 62.413 63.200 0.001 0.000 0.773 526 S HN 1.111 nan 8.310 nan 0.000 0.507 527 Y N -0.419 119.816 120.300 -0.107 0.000 2.639 527 Y HA 0.225 4.775 4.550 -0.000 0.000 0.297 527 Y C 1.444 177.241 175.900 -0.171 0.000 1.151 527 Y CA -0.330 57.661 58.100 -0.182 0.000 1.335 527 Y CB -1.047 37.185 38.460 -0.379 0.000 0.994 527 Y HN 0.172 nan 8.280 nan 0.000 0.548 528 Y N 1.302 121.403 120.300 -0.333 0.000 2.578 528 Y HA 0.011 4.561 4.550 -0.000 0.000 0.297 528 Y C 1.413 177.463 175.900 0.249 0.000 1.176 528 Y CA 0.180 58.210 58.100 -0.117 0.000 1.315 528 Y CB -0.418 37.746 38.460 -0.494 0.000 1.031 528 Y HN 0.316 nan 8.280 nan 0.000 0.524 529 N N 0.480 119.395 118.700 0.358 0.000 2.571 529 N HA -0.054 4.686 4.740 -0.000 0.000 0.189 529 N C -0.140 175.536 175.510 0.277 0.000 1.154 529 N CA 0.847 54.125 53.050 0.380 0.000 0.907 529 N CB 0.155 38.805 38.487 0.272 0.000 0.977 529 N HN 0.323 nan 8.380 nan 0.000 0.449 530 K N -0.161 120.439 120.400 0.335 0.000 2.464 530 K HA 0.270 4.590 4.320 -0.000 0.000 0.253 530 K C -1.173 175.669 176.600 0.403 0.000 0.933 530 K CA -0.630 55.834 56.287 0.295 0.000 0.801 530 K CB 1.765 34.455 32.500 0.316 0.000 1.271 530 K HN -0.149 nan 8.250 nan 0.000 0.430 531 Y N 2.461 122.849 120.300 0.146 0.000 2.314 531 Y HA 0.134 4.684 4.550 -0.000 0.000 0.334 531 Y C -1.719 174.209 175.900 0.046 0.000 1.266 531 Y CA -1.288 56.828 58.100 0.027 0.000 1.391 531 Y CB 0.399 38.518 38.460 -0.568 0.000 1.306 531 Y HN 0.401 nan 8.280 nan 0.000 0.558 532 P HA 0.094 nan 4.420 nan 0.000 0.276 532 P C -0.705 176.598 177.300 0.006 0.000 1.252 532 P CA -0.176 62.661 63.100 -0.438 0.000 0.802 532 P CB 1.101 32.213 31.700 -0.980 0.000 1.035 533 I N 2.248 122.761 120.570 -0.094 0.000 2.496 533 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 533 I C -1.991 173.911 176.117 -0.359 0.000 1.080 533 I CA -2.550 58.577 61.300 -0.288 0.000 1.404 533 I CB -0.265 37.593 38.000 -0.236 0.000 1.403 533 I HN 0.141 nan 8.210 nan 0.000 0.539 534 P HA -0.067 nan 4.420 nan 0.000 0.262 534 P C 1.156 178.299 177.300 -0.262 0.000 1.182 534 P CA 0.260 63.142 63.100 -0.363 0.000 0.761 534 P CB 0.670 32.112 31.700 -0.430 0.000 0.795 535 V N 3.712 123.530 119.914 -0.161 0.000 2.568 535 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 535 V C 1.920 177.953 176.094 -0.102 0.000 1.072 535 V CA 2.827 65.061 62.300 -0.109 0.000 1.084 535 V CB -1.023 30.759 31.823 -0.067 0.000 0.676 535 V HN 0.702 nan 8.190 nan 0.000 0.469 536 S N -1.010 114.624 115.700 -0.110 0.000 2.402 536 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 536 S C 1.755 176.308 174.600 -0.077 0.000 1.021 536 S CA 1.700 59.853 58.200 -0.079 0.000 0.974 536 S CB -0.569 62.591 63.200 -0.065 0.000 0.800 536 S HN 0.726 nan 8.310 nan 0.000 0.484 537 D N 0.813 121.136 120.400 -0.129 0.000 2.213 537 D HA 0.130 4.770 4.640 -0.000 0.000 0.205 537 D C 1.790 178.036 176.300 -0.090 0.000 0.961 537 D CA 0.419 54.361 54.000 -0.098 0.000 0.853 537 D CB -0.126 40.578 40.800 -0.160 0.000 0.967 537 D HN 0.260 nan 8.370 nan 0.000 0.496 538 I N 0.936 121.436 120.570 -0.118 0.000 2.286 538 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 538 I C 1.353 177.438 176.117 -0.053 0.000 1.115 538 I CA 1.197 62.447 61.300 -0.083 0.000 1.392 538 I CB -0.862 37.088 38.000 -0.083 0.000 1.065 538 I HN 0.073 nan 8.210 nan 0.000 0.418 539 N N 0.192 118.861 118.700 -0.052 0.000 2.416 539 N HA -0.084 4.656 4.740 -0.000 0.000 0.177 539 N C 1.578 177.071 175.510 -0.028 0.000 1.036 539 N CA 0.593 53.621 53.050 -0.036 0.000 0.901 539 N CB -0.181 38.286 38.487 -0.034 0.000 0.976 539 N HN 0.463 nan 8.380 nan 0.000 0.444 540 N N -0.347 118.336 118.700 -0.029 0.000 2.322 540 N HA -0.028 4.711 4.740 -0.000 0.000 0.186 540 N C -0.182 175.317 175.510 -0.018 0.000 1.037 540 N CA 0.203 53.242 53.050 -0.019 0.000 0.869 540 N CB 0.210 38.690 38.487 -0.011 0.000 1.036 540 N HN -0.033 nan 8.380 nan 0.000 0.439 541 N N 1.156 119.845 118.700 -0.018 0.000 2.500 541 N HA 0.043 4.783 4.740 -0.000 0.000 0.236 541 N C 0.508 176.006 175.510 -0.020 0.000 1.022 541 N CA -0.246 52.794 53.050 -0.016 0.000 0.935 541 N CB 0.736 39.218 38.487 -0.009 0.000 1.147 541 N HN 0.317 nan 8.380 nan 0.000 0.512 542 R N 2.611 123.100 120.500 -0.018 0.000 2.328 542 R HA -0.003 4.337 4.340 -0.000 0.000 0.207 542 R C 0.259 176.550 176.300 -0.015 0.000 1.056 542 R CA 1.096 57.186 56.100 -0.017 0.000 1.016 542 R CB -0.299 29.992 30.300 -0.015 0.000 0.872 542 R HN 0.480 nan 8.270 nan 0.000 0.471 543 N N -0.253 118.439 118.700 -0.014 0.000 2.463 543 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 543 N C -0.203 175.300 175.510 -0.012 0.000 1.078 543 N CA 0.020 53.063 53.050 -0.011 0.000 0.902 543 N CB 0.184 38.665 38.487 -0.010 0.000 0.970 543 N HN 0.078 nan 8.380 nan 0.000 0.451 544 M N 1.201 120.792 119.600 -0.015 0.000 2.188 544 M HA 0.204 4.684 4.480 -0.000 0.000 0.357 544 M C -0.005 176.283 176.300 -0.020 0.000 1.204 544 M CA -0.435 54.855 55.300 -0.018 0.000 1.095 544 M CB 0.911 33.496 32.600 -0.024 0.000 1.604 544 M HN -0.080 nan 8.290 nan 0.000 0.464 545 S N 2.190 117.884 115.700 -0.010 0.000 2.503 545 S HA 0.591 5.061 4.470 -0.000 0.000 0.301 545 S C -0.483 174.120 174.600 0.004 0.000 1.087 545 S CA -0.906 57.292 58.200 -0.004 0.000 1.042 545 S CB 2.209 65.412 63.200 0.005 0.000 1.043 545 S HN 0.582 nan 8.310 nan 0.000 0.489 546 Q N 2.070 121.871 119.800 0.002 0.000 2.432 546 Q HA 0.257 4.597 4.340 -0.000 0.000 0.264 546 Q C -0.205 175.837 176.000 0.069 0.000 1.035 546 Q CA 0.473 56.287 55.803 0.018 0.000 0.908 546 Q CB 0.345 29.092 28.738 0.014 0.000 1.280 546 Q HN 0.756 nan 8.270 nan 0.000 0.455 547 N N 1.697 120.475 118.700 0.131 0.000 2.467 547 N HA 0.028 4.767 4.740 -0.000 0.000 0.262 547 N C -0.627 174.993 175.510 0.184 0.000 1.234 547 N CA -0.219 52.948 53.050 0.196 0.000 0.952 547 N CB 0.496 39.165 38.487 0.303 0.000 1.158 547 N HN 0.661 nan 8.380 nan 0.000 0.463 548 E N -0.371 119.902 120.200 0.122 0.000 2.413 548 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 548 E C 0.883 177.408 176.600 -0.126 0.000 1.015 548 E CA 0.668 57.080 56.400 0.020 0.000 0.916 548 E CB 0.110 29.831 29.700 0.035 0.000 0.947 548 E HN 0.698 nan 8.360 nan 0.000 0.440 549 G N 2.868 111.462 108.800 -0.343 0.000 2.729 549 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 549 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 549 G C -0.327 173.800 174.900 -1.288 0.000 1.252 549 G CA 0.134 44.631 45.100 -1.006 0.000 0.751 549 G HN 0.586 nan 8.290 nan 0.000 0.527 550 Y N 2.548 122.389 120.300 -0.764 0.000 2.457 550 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 550 Y C 1.388 177.126 175.900 -0.269 0.000 1.240 550 Y CA 0.487 58.314 58.100 -0.455 0.000 1.437 550 Y CB 0.560 38.915 38.460 -0.174 0.000 1.328 550 Y HN 0.286 nan 8.280 nan 0.000 0.588 551 K N 0.000 120.388 120.400 -0.020 0.000 2.780 551 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 551 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 551 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543