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 1xjb_1_A DATA FIRST_RESID -1 DATA SEQUENCE SVDDSKYQCV KLNDGHFMPV LGFGTYAPAE VPKSKALEAV KLAIEAGFHH DATA SEQUENCE IDSAHVYNNE EQVGLAIRSK IADGSVKRED IFYTSKLWSN SHRPELVRPA DATA SEQUENCE LERSLKNLQL DYVDLYLIHF PVSVKPGEEV IPKDENGKIL FDTVDLCATW DATA SEQUENCE EAMEKCKDAG LAKSIGVSNF NHRLLEMILN KPGLKYKPVC NQVECHPYFN DATA SEQUENCE QRKLLDFCKS KDIVLVAYSA LGSHREEPWV DPNSPVLLED PVLCALAKKH DATA SEQUENCE KRTPALIALR YQLQRGVVVL AKSYNEQRIR QNVQVFEFQL TSEEMKAIDG DATA SEQUENCE LNRNVRYLTL DIFAGPPNYP FSDEY 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.611 174.600 0.019 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 -1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 0 V N 2.901 122.825 119.914 0.017 0.000 2.260 0 V HA 0.530 4.650 4.120 -0.000 0.000 0.262 0 V C 0.561 176.674 176.094 0.032 0.000 1.163 0 V CA 0.235 62.545 62.300 0.017 0.000 1.194 0 V CB 0.168 31.992 31.823 0.002 0.000 1.339 0 V HN 0.702 nan 8.190 nan 0.000 0.492 1 D N -0.401 120.026 120.400 0.044 0.000 2.408 1 D HA -0.167 4.473 4.640 -0.000 0.000 0.248 1 D C 0.569 176.926 176.300 0.095 0.000 1.122 1 D CA 0.176 54.218 54.000 0.070 0.000 0.964 1 D CB 0.209 41.043 40.800 0.057 0.000 0.884 1 D HN 0.613 nan 8.370 nan 0.000 0.524 2 D N 1.059 121.499 120.400 0.067 0.000 2.033 2 D HA -0.165 4.475 4.640 -0.000 0.000 0.232 2 D C 0.678 177.040 176.300 0.103 0.000 1.350 2 D CA 0.429 54.465 54.000 0.061 0.000 0.928 2 D CB 0.525 41.337 40.800 0.020 0.000 1.463 2 D HN 0.004 nan 8.370 nan 0.000 0.547 3 S N -1.052 114.687 115.700 0.065 0.000 2.710 3 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 3 S C 0.064 174.633 174.600 -0.052 0.000 0.948 3 S CA -0.109 58.138 58.200 0.078 0.000 0.949 3 S CB -0.306 62.914 63.200 0.033 0.000 0.778 3 S HN 0.200 nan 8.310 nan 0.000 0.498 4 K N 1.446 121.817 120.400 -0.048 0.000 2.182 4 K HA 0.538 4.858 4.320 -0.000 0.000 0.262 4 K C -1.217 175.326 176.600 -0.095 0.000 0.957 4 K CA -0.724 55.432 56.287 -0.219 0.000 0.842 4 K CB 1.383 33.783 32.500 -0.167 0.000 1.099 4 K HN 0.411 nan 8.250 nan 0.000 0.438 5 Y N -1.956 118.186 120.300 -0.263 0.000 2.741 5 Y HA 0.184 4.734 4.550 -0.000 0.000 0.339 5 Y C -1.282 174.445 175.900 -0.288 0.000 1.226 5 Y CA -1.497 56.413 58.100 -0.318 0.000 1.072 5 Y CB 0.693 38.967 38.460 -0.309 0.000 1.331 5 Y HN 0.342 nan 8.280 nan 0.000 0.453 6 Q N 1.377 121.049 119.800 -0.214 0.000 2.296 6 Q HA 0.565 4.905 4.340 -0.000 0.000 0.262 6 Q C -1.073 174.963 176.000 0.060 0.000 0.981 6 Q CA -0.147 55.581 55.803 -0.125 0.000 0.905 6 Q CB 1.050 29.717 28.738 -0.118 0.000 1.186 6 Q HN 0.674 nan 8.270 nan 0.000 0.399 7 C N 1.691 121.017 119.300 0.043 0.000 3.080 7 C HA 0.783 5.243 4.460 -0.000 0.000 0.307 7 C C -0.273 174.820 174.990 0.172 0.000 1.311 7 C CA -0.872 58.228 59.018 0.137 0.000 1.533 7 C CB 1.683 29.513 27.740 0.149 0.000 1.970 7 C HN 0.717 nan 8.230 nan 0.000 0.467 8 V N -0.477 119.543 119.914 0.176 0.000 2.769 8 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 8 V C -0.617 175.478 176.094 0.002 0.000 1.061 8 V CA -0.825 61.543 62.300 0.113 0.000 0.931 8 V CB 1.587 33.430 31.823 0.034 0.000 1.010 8 V HN 0.879 nan 8.190 nan 0.000 0.433 9 K N 2.766 123.064 120.400 -0.170 0.000 2.297 9 K HA 0.574 4.894 4.320 -0.000 0.000 0.286 9 K C -0.722 175.667 176.600 -0.352 0.000 1.053 9 K CA -0.491 55.409 56.287 -0.645 0.000 0.940 9 K CB 0.723 32.888 32.500 -0.559 0.000 1.019 9 K HN 0.752 nan 8.250 nan 0.000 0.475 10 L N 3.115 124.134 121.223 -0.340 0.000 2.416 10 L HA 0.177 4.517 4.340 -0.000 0.000 0.262 10 L C 1.413 178.201 176.870 -0.138 0.000 1.093 10 L CA -0.771 53.983 54.840 -0.144 0.000 0.801 10 L CB 0.796 42.837 42.059 -0.029 0.000 1.191 10 L HN 0.784 nan 8.230 nan 0.000 0.459 11 N N -0.218 118.443 118.700 -0.065 0.000 2.573 11 N HA -0.179 4.561 4.740 -0.000 0.000 0.187 11 N C 0.587 176.076 175.510 -0.035 0.000 1.107 11 N CA 0.822 53.843 53.050 -0.047 0.000 0.918 11 N CB -0.390 38.087 38.487 -0.016 0.000 0.966 11 N HN 0.664 nan 8.380 nan 0.000 0.448 12 D N -2.262 118.110 120.400 -0.048 0.000 2.363 12 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 12 D C 1.189 177.360 176.300 -0.215 0.000 1.093 12 D CA 0.182 54.136 54.000 -0.076 0.000 0.837 12 D CB -0.285 40.484 40.800 -0.051 0.000 0.948 12 D HN 0.282 nan 8.370 nan 0.000 0.507 13 G N -0.223 108.431 108.800 -0.244 0.000 2.194 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 13 G C 0.173 174.836 174.900 -0.395 0.000 0.987 13 G CA -0.109 44.802 45.100 -0.315 0.000 0.635 13 G HN 0.492 nan 8.290 nan 0.000 0.520 14 H N -0.809 118.176 119.070 -0.143 0.000 2.500 14 H HA 0.733 5.289 4.556 -0.000 0.000 0.351 14 H C -0.362 174.833 175.328 -0.221 0.000 1.281 14 H CA -0.494 55.542 56.048 -0.019 0.000 1.368 14 H CB 0.751 30.569 29.762 0.094 0.000 1.616 14 H HN 0.085 nan 8.280 nan 0.000 0.591 15 F N 0.567 120.668 119.950 0.253 0.000 2.508 15 F HA 0.333 4.860 4.527 -0.000 0.000 0.325 15 F C 0.369 176.200 175.800 0.052 0.000 1.090 15 F CA -0.640 57.429 58.000 0.116 0.000 0.945 15 F CB 1.604 40.645 39.000 0.070 0.000 1.156 15 F HN 0.169 nan 8.300 nan 0.000 0.463 16 M N 5.439 125.042 119.600 0.006 0.000 2.253 16 M HA 0.534 5.014 4.480 -0.000 0.000 0.314 16 M C -2.899 173.328 176.300 -0.123 0.000 1.019 16 M CA -1.937 53.092 55.300 -0.451 0.000 0.932 16 M CB 2.158 34.425 32.600 -0.555 0.000 1.606 16 M HN 0.182 nan 8.290 nan 0.000 0.430 17 P HA -0.019 nan 4.420 nan 0.000 0.268 17 P C 0.671 178.133 177.300 0.270 0.000 1.204 17 P CA -0.283 62.969 63.100 0.253 0.000 0.768 17 P CB 0.624 32.542 31.700 0.364 0.000 0.842 18 V N 1.635 121.712 119.914 0.272 0.000 3.461 18 V HA 0.080 4.200 4.120 -0.000 0.000 0.267 18 V C 0.531 176.765 176.094 0.234 0.000 1.186 18 V CA 0.850 63.291 62.300 0.236 0.000 1.154 18 V CB -0.794 31.162 31.823 0.221 0.000 0.802 18 V HN 0.271 nan 8.190 nan 0.000 0.474 19 L N 2.064 123.472 121.223 0.307 0.000 2.325 19 L HA 0.929 5.269 4.340 -0.000 0.000 0.281 19 L C 0.162 177.177 176.870 0.241 0.000 1.004 19 L CA -0.087 54.876 54.840 0.205 0.000 0.823 19 L CB 1.022 43.169 42.059 0.148 0.000 1.236 19 L HN 0.166 nan 8.230 nan 0.000 0.415 20 G N 3.337 112.178 108.800 0.069 0.000 2.420 20 G HA2 0.446 4.406 3.960 -0.000 0.000 0.331 20 G HA3 0.446 4.406 3.960 -0.000 0.000 0.331 20 G C -1.604 173.463 174.900 0.278 0.000 1.168 20 G CA -0.485 44.525 45.100 -0.151 0.000 0.936 20 G HN 0.491 nan 8.290 nan 0.000 0.479 21 F N 2.133 122.115 119.950 0.053 0.000 2.405 21 F HA 0.623 5.150 4.527 -0.000 0.000 0.355 21 F C 0.671 176.431 175.800 -0.065 0.000 1.121 21 F CA -0.904 56.937 58.000 -0.265 0.000 1.112 21 F CB 1.266 39.903 39.000 -0.604 0.000 1.126 21 F HN 0.551 nan 8.300 nan 0.000 0.481 22 G N 2.688 111.110 108.800 -0.631 0.000 2.415 22 G HA2 0.395 4.355 3.960 -0.000 0.000 0.269 22 G HA3 0.395 4.355 3.960 -0.000 0.000 0.269 22 G C 0.345 174.887 174.900 -0.597 0.000 1.209 22 G CA 0.015 44.868 45.100 -0.411 0.000 0.835 22 G HN 0.832 nan 8.290 nan 0.000 0.534 23 T N -1.316 113.135 114.554 -0.171 0.000 3.040 23 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 23 T C 0.205 174.866 174.700 -0.065 0.000 1.005 23 T CA -0.355 61.747 62.100 0.002 0.000 0.906 23 T CB -0.250 68.755 68.868 0.228 0.000 1.082 23 T HN 0.392 nan 8.240 nan 0.000 0.531 24 Y N 2.694 122.718 120.300 -0.460 0.000 2.359 24 Y HA 0.582 5.132 4.550 -0.000 0.000 0.330 24 Y C -0.157 175.422 175.900 -0.534 0.000 1.143 24 Y CA -1.176 56.502 58.100 -0.704 0.000 1.318 24 Y CB 0.421 38.210 38.460 -1.118 0.000 1.234 24 Y HN 0.380 nan 8.280 nan 0.000 0.522 25 A N 7.473 129.404 122.820 -1.481 0.000 2.449 25 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 25 A C -2.907 173.880 177.584 -1.328 0.000 1.048 25 A CA -2.092 49.236 52.037 -1.182 0.000 0.708 25 A CB 1.145 19.647 19.000 -0.830 0.000 1.274 25 A HN 0.604 nan 8.150 nan 0.000 0.410 26 P HA 0.186 nan 4.420 nan 0.000 0.269 26 P C 1.073 178.194 177.300 -0.298 0.000 1.217 26 P CA 0.706 63.545 63.100 -0.434 0.000 0.783 26 P CB 0.667 32.241 31.700 -0.210 0.000 0.898 27 A N 2.792 125.535 122.820 -0.128 0.000 1.948 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 27 A C 1.766 179.308 177.584 -0.070 0.000 1.177 27 A CA 1.743 53.736 52.037 -0.072 0.000 0.636 27 A CB -1.081 17.924 19.000 0.007 0.000 0.815 27 A HN 0.697 nan 8.150 nan 0.000 0.449 28 E N 0.289 120.450 120.200 -0.065 0.000 2.338 28 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 28 E C 0.102 176.667 176.600 -0.059 0.000 1.007 28 E CA 0.681 57.050 56.400 -0.051 0.000 0.849 28 E CB -0.818 28.858 29.700 -0.041 0.000 0.774 28 E HN 0.290 nan 8.360 nan 0.000 0.506 29 V N 3.610 123.468 119.914 -0.094 0.000 2.461 29 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 29 V C -2.123 173.946 176.094 -0.041 0.000 1.047 29 V CA -1.609 60.649 62.300 -0.070 0.000 0.955 29 V CB 0.922 32.676 31.823 -0.115 0.000 0.988 29 V HN 0.043 nan 8.190 nan 0.000 0.471 30 P HA 0.124 nan 4.420 nan 0.000 0.265 30 P C 0.635 177.939 177.300 0.007 0.000 1.193 30 P CA -0.299 62.797 63.100 -0.007 0.000 0.765 30 P CB 0.568 32.267 31.700 -0.002 0.000 0.823 31 K N 1.579 121.978 120.400 -0.002 0.000 2.152 31 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 31 K C 1.900 178.501 176.600 0.002 0.000 1.048 31 K CA 1.854 58.144 56.287 0.006 0.000 0.933 31 K CB -1.062 31.439 32.500 0.002 0.000 0.721 31 K HN 0.609 nan 8.250 nan 0.000 0.447 32 S N 1.113 116.807 115.700 -0.009 0.000 2.383 32 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 32 S C 1.693 176.262 174.600 -0.051 0.000 1.030 32 S CA 0.888 59.073 58.200 -0.026 0.000 1.002 32 S CB -0.123 63.064 63.200 -0.022 0.000 0.829 32 S HN 0.130 nan 8.310 nan 0.000 0.467 33 K N 1.942 122.318 120.400 -0.039 0.000 2.211 33 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 33 K C 2.370 178.771 176.600 -0.333 0.000 1.047 33 K CA 1.177 57.404 56.287 -0.101 0.000 0.935 33 K CB -0.979 31.550 32.500 0.048 0.000 0.728 33 K HN 0.574 nan 8.250 nan 0.000 0.452 34 A N 1.381 124.064 122.820 -0.228 0.000 1.930 34 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 34 A C 2.171 179.632 177.584 -0.205 0.000 1.175 34 A CA 0.963 52.828 52.037 -0.286 0.000 0.627 34 A CB -0.413 18.587 19.000 0.001 0.000 0.815 34 A HN 0.225 nan 8.150 nan 0.000 0.443 35 L N 0.100 121.243 121.223 -0.134 0.000 1.970 35 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 35 L C 2.254 179.041 176.870 -0.138 0.000 1.071 35 L CA 2.928 57.706 54.840 -0.104 0.000 0.751 35 L CB -0.768 41.246 42.059 -0.075 0.000 0.889 35 L HN 0.446 nan 8.230 nan 0.000 0.432 36 E N -0.258 119.848 120.200 -0.157 0.000 2.106 36 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 36 E C 2.033 178.511 176.600 -0.203 0.000 0.984 36 E CA 1.393 57.702 56.400 -0.151 0.000 0.806 36 E CB -0.364 29.264 29.700 -0.120 0.000 0.750 36 E HN 0.573 nan 8.360 nan 0.000 0.458 37 A N 0.082 122.720 122.820 -0.303 0.000 1.858 37 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 37 A C 2.505 179.877 177.584 -0.352 0.000 1.190 37 A CA 1.774 53.617 52.037 -0.324 0.000 0.617 37 A CB -0.914 17.706 19.000 -0.633 0.000 0.827 37 A HN 0.195 nan 8.150 nan 0.000 0.443 38 V N 0.329 120.092 119.914 -0.251 0.000 2.407 38 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 38 V C 2.438 178.341 176.094 -0.317 0.000 1.055 38 V CA 2.301 64.419 62.300 -0.304 0.000 1.049 38 V CB -0.708 31.083 31.823 -0.053 0.000 0.662 38 V HN 0.536 nan 8.190 nan 0.000 0.455 39 K N -0.224 120.047 120.400 -0.214 0.000 2.063 39 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 39 K C 2.094 178.579 176.600 -0.192 0.000 1.048 39 K CA 1.361 57.546 56.287 -0.171 0.000 0.928 39 K CB -0.293 32.134 32.500 -0.121 0.000 0.713 39 K HN 0.373 nan 8.250 nan 0.000 0.442 40 L N 0.310 121.399 121.223 -0.223 0.000 2.109 40 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 40 L C 2.561 179.294 176.870 -0.229 0.000 1.086 40 L CA 0.759 55.491 54.840 -0.179 0.000 0.760 40 L CB -0.469 41.504 42.059 -0.144 0.000 0.910 40 L HN 0.183 nan 8.230 nan 0.000 0.437 41 A N 0.457 122.985 122.820 -0.487 0.000 1.902 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 41 A C 2.191 179.661 177.584 -0.190 0.000 1.181 41 A CA 1.537 53.195 52.037 -0.632 0.000 0.623 41 A CB -0.625 17.254 19.000 -1.868 0.000 0.818 41 A HN 0.347 nan 8.150 nan 0.000 0.443 42 I N -0.463 119.967 120.570 -0.234 0.000 2.252 42 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 42 I C 2.483 178.524 176.117 -0.127 0.000 1.102 42 I CA 1.581 62.785 61.300 -0.160 0.000 1.385 42 I CB -0.490 37.425 38.000 -0.142 0.000 1.064 42 I HN 0.429 nan 8.210 nan 0.000 0.414 43 E N 1.063 121.203 120.200 -0.099 0.000 2.077 43 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 43 E C 2.287 178.868 176.600 -0.031 0.000 0.989 43 E CA 1.344 57.708 56.400 -0.060 0.000 0.800 43 E CB -0.229 29.440 29.700 -0.052 0.000 0.746 43 E HN 0.517 nan 8.360 nan 0.000 0.452 44 A N 0.093 122.913 122.820 -0.001 0.000 2.121 44 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 44 A C 1.853 179.448 177.584 0.018 0.000 1.154 44 A CA 1.347 53.414 52.037 0.050 0.000 0.679 44 A CB -0.224 18.860 19.000 0.139 0.000 0.795 44 A HN 0.405 nan 8.150 nan 0.000 0.458 45 G N -3.074 105.703 108.800 -0.039 0.000 2.183 45 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.168 45 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.168 45 G C -0.058 174.704 174.900 -0.229 0.000 1.008 45 G CA -0.275 44.746 45.100 -0.131 0.000 0.677 45 G HN 0.234 nan 8.290 nan 0.000 0.498 46 F N 1.353 121.180 119.950 -0.204 0.000 2.484 46 F HA 0.534 5.061 4.527 -0.000 0.000 0.360 46 F C 1.575 177.164 175.800 -0.352 0.000 1.101 46 F CA 0.253 58.180 58.000 -0.122 0.000 1.251 46 F CB 0.773 39.743 39.000 -0.050 0.000 1.132 46 F HN 0.077 nan 8.300 nan 0.000 0.570 47 H N 0.696 119.836 119.070 0.117 0.000 3.170 47 H HA 0.076 4.632 4.556 -0.000 0.000 0.264 47 H C -0.476 175.005 175.328 0.256 0.000 1.113 47 H CA 0.107 56.138 56.048 -0.028 0.000 1.194 47 H CB 0.371 29.782 29.762 -0.585 0.000 1.553 47 H HN 0.617 nan 8.280 nan 0.000 0.538 48 H N 0.732 120.012 119.070 0.351 0.000 2.505 48 H HA 0.389 4.945 4.556 -0.000 0.000 0.338 48 H C -0.981 174.596 175.328 0.416 0.000 1.057 48 H CA -0.727 55.568 56.048 0.413 0.000 1.202 48 H CB 1.009 30.954 29.762 0.305 0.000 1.466 48 H HN -0.058 nan 8.280 nan 0.000 0.499 49 I N 4.650 125.661 120.570 0.734 0.000 2.447 49 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 49 I C -0.674 175.715 176.117 0.454 0.000 1.023 49 I CA -0.536 61.093 61.300 0.548 0.000 1.083 49 I CB 1.441 39.735 38.000 0.490 0.000 1.245 49 I HN 0.760 nan 8.210 nan 0.000 0.434 50 D N 4.056 124.657 120.400 0.336 0.000 2.349 50 D HA 0.553 5.193 4.640 -0.000 0.000 0.232 50 D C -0.466 175.966 176.300 0.220 0.000 1.071 50 D CA 0.126 54.254 54.000 0.214 0.000 0.832 50 D CB 1.369 42.293 40.800 0.207 0.000 1.086 50 D HN 0.507 nan 8.370 nan 0.000 0.504 51 S N 2.215 117.969 115.700 0.089 0.000 2.911 51 S HA 0.973 5.443 4.470 -0.000 0.000 0.319 51 S C -1.693 172.806 174.600 -0.169 0.000 1.154 51 S CA -0.171 58.159 58.200 0.216 0.000 0.857 51 S CB 1.182 64.616 63.200 0.389 0.000 1.279 51 S HN 0.763 nan 8.310 nan 0.000 0.593 52 A N -0.279 122.335 122.820 -0.343 0.000 2.590 52 A HA 0.462 4.782 4.320 -0.000 0.000 0.294 52 A C 0.186 177.671 177.584 -0.165 0.000 1.046 52 A CA -0.145 51.621 52.037 -0.452 0.000 0.684 52 A CB -0.097 18.255 19.000 -1.080 0.000 1.279 52 A HN 1.004 nan 8.150 nan 0.000 0.415 53 H N 0.632 119.683 119.070 -0.032 0.000 2.353 53 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 53 H C 1.574 176.878 175.328 -0.039 0.000 1.103 53 H CA 2.752 58.826 56.048 0.044 0.000 1.293 53 H CB 0.378 30.229 29.762 0.148 0.000 1.372 53 H HN 0.432 nan 8.280 nan 0.000 0.501 54 V N 1.122 120.851 119.914 -0.308 0.000 3.141 54 V HA -0.177 3.943 4.120 -0.000 0.000 0.265 54 V C 1.218 177.209 176.094 -0.170 0.000 1.126 54 V CA 0.914 62.911 62.300 -0.506 0.000 1.141 54 V CB -0.810 30.465 31.823 -0.914 0.000 0.743 54 V HN 0.416 nan 8.190 nan 0.000 0.492 55 Y N -0.009 120.234 120.300 -0.096 0.000 2.546 55 Y HA 0.233 4.783 4.550 -0.000 0.000 0.287 55 Y C 1.592 177.484 175.900 -0.013 0.000 1.158 55 Y CA -0.159 57.962 58.100 0.033 0.000 1.307 55 Y CB -1.127 37.419 38.460 0.144 0.000 1.036 55 Y HN 0.510 nan 8.280 nan 0.000 0.532 56 N N 1.478 120.214 118.700 0.059 0.000 2.740 56 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 56 N C -0.406 175.141 175.510 0.061 0.000 1.062 56 N CA 0.981 54.035 53.050 0.007 0.000 0.704 56 N CB -1.408 37.063 38.487 -0.026 0.000 0.968 56 N HN 0.604 nan 8.380 nan 0.000 0.547 57 N N -2.032 116.736 118.700 0.114 0.000 2.081 57 N HA 0.119 4.859 4.740 -0.000 0.000 0.230 57 N C 0.696 176.274 175.510 0.114 0.000 1.351 57 N CA 0.011 53.125 53.050 0.108 0.000 0.840 57 N CB -0.037 38.534 38.487 0.139 0.000 1.189 57 N HN 0.345 nan 8.380 nan 0.000 0.503 58 E N 1.044 121.319 120.200 0.126 0.000 2.160 58 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 58 E C 1.217 177.839 176.600 0.037 0.000 0.991 58 E CA 1.092 57.561 56.400 0.114 0.000 0.810 58 E CB 0.118 29.908 29.700 0.149 0.000 0.742 58 E HN 0.583 nan 8.360 nan 0.000 0.466 59 E N 0.699 120.919 120.200 0.034 0.000 2.058 59 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 59 E C 1.989 178.582 176.600 -0.011 0.000 0.997 59 E CA 1.387 57.790 56.400 0.004 0.000 0.801 59 E CB 0.154 29.860 29.700 0.010 0.000 0.746 59 E HN 0.137 nan 8.360 nan 0.000 0.450 60 Q N -0.123 119.679 119.800 0.004 0.000 2.079 60 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 60 Q C 2.208 178.200 176.000 -0.013 0.000 0.974 60 Q CA 1.341 57.139 55.803 -0.008 0.000 0.840 60 Q CB -0.108 28.630 28.738 -0.001 0.000 0.898 60 Q HN 0.171 nan 8.270 nan 0.000 0.430 61 V N 0.122 120.048 119.914 0.021 0.000 2.427 61 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 61 V C 2.087 178.143 176.094 -0.062 0.000 1.051 61 V CA 1.890 64.211 62.300 0.034 0.000 1.048 61 V CB -1.216 30.698 31.823 0.151 0.000 0.666 61 V HN 0.537 nan 8.190 nan 0.000 0.456 62 G N -0.335 108.398 108.800 -0.112 0.000 2.418 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 62 G C 1.617 176.440 174.900 -0.129 0.000 1.158 62 G CA 0.834 45.820 45.100 -0.189 0.000 0.771 62 G HN 0.440 nan 8.290 nan 0.000 0.545 63 L N 0.610 121.783 121.223 -0.084 0.000 2.042 63 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 63 L C 3.448 180.277 176.870 -0.069 0.000 1.076 63 L CA 1.070 55.869 54.840 -0.069 0.000 0.749 63 L CB -0.408 41.620 42.059 -0.051 0.000 0.893 63 L HN 0.331 nan 8.230 nan 0.000 0.432 64 A N 0.435 123.214 122.820 -0.068 0.000 1.865 64 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 64 A C 2.169 179.710 177.584 -0.072 0.000 1.191 64 A CA 1.869 53.864 52.037 -0.070 0.000 0.623 64 A CB -0.763 18.196 19.000 -0.069 0.000 0.826 64 A HN 0.359 nan 8.150 nan 0.000 0.444 65 I N -0.988 119.535 120.570 -0.079 0.000 2.127 65 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 65 I C 2.810 178.881 176.117 -0.078 0.000 1.075 65 I CA 1.515 62.767 61.300 -0.079 0.000 1.334 65 I CB -0.435 37.495 38.000 -0.117 0.000 1.040 65 I HN 0.301 nan 8.210 nan 0.000 0.405 66 R N 0.146 120.591 120.500 -0.092 0.000 2.103 66 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 66 R C 2.538 178.805 176.300 -0.055 0.000 1.142 66 R CA 1.830 57.885 56.100 -0.076 0.000 0.960 66 R CB -0.653 29.600 30.300 -0.078 0.000 0.858 66 R HN 0.329 nan 8.270 nan 0.000 0.439 67 S N 0.602 116.269 115.700 -0.055 0.000 2.368 67 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 67 S C 1.747 176.323 174.600 -0.040 0.000 1.030 67 S CA 1.222 59.395 58.200 -0.046 0.000 0.999 67 S CB 0.078 63.248 63.200 -0.049 0.000 0.844 67 S HN 0.151 nan 8.310 nan 0.000 0.459 68 K N 0.666 121.039 120.400 -0.044 0.000 2.288 68 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 68 K C 1.898 178.485 176.600 -0.022 0.000 1.048 68 K CA 0.552 56.817 56.287 -0.036 0.000 0.956 68 K CB -0.328 32.145 32.500 -0.045 0.000 0.746 68 K HN 0.501 nan 8.250 nan 0.000 0.461 69 I N 0.545 121.101 120.570 -0.024 0.000 2.339 69 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 69 I C 2.250 178.360 176.117 -0.011 0.000 1.096 69 I CA 0.797 62.090 61.300 -0.011 0.000 1.408 69 I CB -0.317 37.673 38.000 -0.018 0.000 1.092 69 I HN -0.036 nan 8.210 nan 0.000 0.423 70 A N 1.020 123.829 122.820 -0.019 0.000 2.125 70 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 70 A C 1.644 179.220 177.584 -0.013 0.000 1.156 70 A CA 1.927 53.954 52.037 -0.016 0.000 0.671 70 A CB -0.608 18.379 19.000 -0.021 0.000 0.794 70 A HN 0.617 nan 8.150 nan 0.000 0.459 71 D N -2.636 117.756 120.400 -0.014 0.000 2.349 71 D HA 0.277 4.917 4.640 -0.000 0.000 0.214 71 D C 1.114 177.411 176.300 -0.005 0.000 1.063 71 D CA 0.782 54.776 54.000 -0.011 0.000 0.847 71 D CB -0.507 40.283 40.800 -0.016 0.000 0.933 71 D HN 0.687 nan 8.370 nan 0.000 0.513 72 G N -0.154 108.646 108.800 -0.001 0.000 2.143 72 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.249 72 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.249 72 G C 1.209 176.115 174.900 0.011 0.000 0.981 72 G CA 0.522 45.626 45.100 0.007 0.000 0.665 72 G HN 0.338 nan 8.290 nan 0.000 0.528 73 S N -1.609 114.094 115.700 0.005 0.000 2.406 73 S HA 0.359 4.829 4.470 -0.000 0.000 0.228 73 S C 0.909 175.523 174.600 0.023 0.000 1.020 73 S CA 1.198 59.402 58.200 0.007 0.000 0.965 73 S CB 0.577 63.770 63.200 -0.011 0.000 0.798 73 S HN 1.291 nan 8.310 nan 0.000 0.488 74 V N 0.651 120.582 119.914 0.027 0.000 3.147 74 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 74 V C -1.754 174.376 176.094 0.060 0.000 1.209 74 V CA -1.117 61.218 62.300 0.058 0.000 1.023 74 V CB 2.348 34.202 31.823 0.052 0.000 1.059 74 V HN 0.089 nan 8.190 nan 0.000 0.435 75 K N 1.917 122.369 120.400 0.087 0.000 2.095 75 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 75 K C 0.605 177.261 176.600 0.093 0.000 0.977 75 K CA -0.731 55.603 56.287 0.078 0.000 0.900 75 K CB 1.445 33.995 32.500 0.084 0.000 1.060 75 K HN 0.601 nan 8.250 nan 0.000 0.449 76 R N 1.896 122.443 120.500 0.079 0.000 2.096 76 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 76 R C 1.560 177.949 176.300 0.148 0.000 1.127 76 R CA 1.904 58.053 56.100 0.081 0.000 0.968 76 R CB -0.099 30.238 30.300 0.061 0.000 0.861 76 R HN 0.712 nan 8.270 nan 0.000 0.440 77 E N -0.431 119.868 120.200 0.164 0.000 2.409 77 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 77 E C 0.039 176.773 176.600 0.223 0.000 1.024 77 E CA 0.906 57.421 56.400 0.191 0.000 0.861 77 E CB -0.018 29.766 29.700 0.140 0.000 0.788 77 E HN 0.402 nan 8.360 nan 0.000 0.521 78 D N 0.535 121.073 120.400 0.229 0.000 2.368 78 D HA 0.182 4.821 4.640 -0.000 0.000 0.218 78 D C -0.052 176.455 176.300 0.345 0.000 1.112 78 D CA -0.063 54.123 54.000 0.310 0.000 0.834 78 D CB 0.610 41.584 40.800 0.289 0.000 0.953 78 D HN 0.112 nan 8.370 nan 0.000 0.505 79 I N 0.975 121.709 120.570 0.273 0.000 2.436 79 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 79 I C -0.702 175.591 176.117 0.293 0.000 1.010 79 I CA -0.922 60.534 61.300 0.259 0.000 1.098 79 I CB 1.484 39.575 38.000 0.150 0.000 1.266 79 I HN -0.207 nan 8.210 nan 0.000 0.434 80 F N 8.519 128.586 119.950 0.195 0.000 2.311 80 F HA 0.352 4.879 4.527 -0.000 0.000 0.371 80 F C -0.865 175.013 175.800 0.131 0.000 1.083 80 F CA -0.696 57.379 58.000 0.125 0.000 1.113 80 F CB 0.521 39.542 39.000 0.035 0.000 1.349 80 F HN 0.368 nan 8.300 nan 0.000 0.470 81 Y N 4.743 124.947 120.300 -0.159 0.000 2.330 81 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 81 Y C -0.553 175.286 175.900 -0.102 0.000 1.036 81 Y CA -0.457 57.620 58.100 -0.039 0.000 1.125 81 Y CB 1.197 39.609 38.460 -0.080 0.000 1.194 81 Y HN 0.472 nan 8.280 nan 0.000 0.469 82 T N 5.334 119.377 114.554 -0.851 0.000 2.792 82 T HA 0.424 4.774 4.350 -0.000 0.000 0.280 82 T C -0.775 173.477 174.700 -0.748 0.000 0.990 82 T CA -0.587 61.191 62.100 -0.537 0.000 0.960 82 T CB 1.214 70.054 68.868 -0.047 0.000 0.939 82 T HN 0.645 nan 8.240 nan 0.000 0.439 83 S N 2.645 118.175 115.700 -0.283 0.000 2.759 83 S HA 0.779 5.249 4.470 -0.000 0.000 0.310 83 S C -1.307 173.306 174.600 0.021 0.000 1.123 83 S CA -0.810 57.388 58.200 -0.004 0.000 0.959 83 S CB 0.898 64.306 63.200 0.346 0.000 1.172 83 S HN 0.608 nan 8.310 nan 0.000 0.539 84 K N 1.067 121.447 120.400 -0.033 0.000 2.501 84 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 84 K C -1.672 174.856 176.600 -0.120 0.000 0.934 84 K CA -0.775 55.361 56.287 -0.252 0.000 0.797 84 K CB 1.834 34.090 32.500 -0.405 0.000 1.270 84 K HN 0.457 nan 8.250 nan 0.000 0.431 85 L N 3.593 124.559 121.223 -0.430 0.000 2.433 85 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 85 L C -0.354 176.667 176.870 0.252 0.000 1.128 85 L CA 0.111 54.905 54.840 -0.077 0.000 0.875 85 L CB 0.101 42.032 42.059 -0.215 0.000 1.171 85 L HN 0.627 nan 8.230 nan 0.000 0.463 86 W N 4.652 126.042 121.300 0.151 0.000 2.161 86 W HA 0.071 4.731 4.660 -0.000 0.000 0.344 86 W C 0.808 177.303 176.519 -0.040 0.000 1.262 86 W CA -0.452 56.963 57.345 0.116 0.000 1.270 86 W CB 1.288 30.857 29.460 0.183 0.000 1.126 86 W HN 0.688 nan 8.180 nan 0.000 0.598 87 S N 1.942 116.657 115.700 -1.641 0.000 2.493 87 S HA -0.244 4.226 4.470 -0.000 0.000 0.243 87 S C 1.354 175.388 174.600 -0.943 0.000 0.991 87 S CA 1.466 58.686 58.200 -1.634 0.000 0.957 87 S CB -0.299 61.911 63.200 -1.650 0.000 0.756 87 S HN 0.531 nan 8.310 nan 0.000 0.521 88 N N 0.400 118.826 118.700 -0.457 0.000 2.461 88 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 88 N C 0.205 175.684 175.510 -0.051 0.000 1.134 88 N CA 0.250 53.231 53.050 -0.116 0.000 0.878 88 N CB -0.051 38.506 38.487 0.116 0.000 0.972 88 N HN 0.094 nan 8.380 nan 0.000 0.456 89 S N -0.559 115.100 115.700 -0.068 0.000 2.711 89 S HA 0.211 4.681 4.470 -0.000 0.000 0.247 89 S C 0.475 175.155 174.600 0.134 0.000 1.079 89 S CA -0.613 57.618 58.200 0.052 0.000 1.050 89 S CB -0.223 63.034 63.200 0.095 0.000 0.885 89 S HN 0.425 nan 8.310 nan 0.000 0.498 90 H N 1.356 120.423 119.070 -0.005 0.000 2.428 90 H HA 0.139 4.695 4.556 -0.000 0.000 0.296 90 H C 0.785 176.132 175.328 0.032 0.000 1.062 90 H CA 0.284 56.337 56.048 0.008 0.000 1.350 90 H CB 0.304 30.051 29.762 -0.025 0.000 1.403 90 H HN 0.190 nan 8.280 nan 0.000 0.533 91 R N 1.586 122.177 120.500 0.152 0.000 2.537 91 R HA -0.077 4.263 4.340 -0.000 0.000 0.281 91 R C -1.790 174.563 176.300 0.087 0.000 0.988 91 R CA -1.069 55.090 56.100 0.098 0.000 1.077 91 R CB 0.162 30.505 30.300 0.071 0.000 0.932 91 R HN 0.222 nan 8.270 nan 0.000 0.409 92 P HA -0.269 nan 4.420 nan 0.000 0.216 92 P C 0.986 178.318 177.300 0.053 0.000 1.157 92 P CA 1.385 64.522 63.100 0.061 0.000 0.880 92 P CB 0.073 31.802 31.700 0.048 0.000 0.791 93 E N 0.151 120.379 120.200 0.046 0.000 2.338 93 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 93 E C 1.596 178.221 176.600 0.041 0.000 1.007 93 E CA 1.001 57.423 56.400 0.037 0.000 0.849 93 E CB -0.980 28.738 29.700 0.031 0.000 0.774 93 E HN 0.319 nan 8.360 nan 0.000 0.506 94 L N 0.566 121.822 121.223 0.055 0.000 2.554 94 L HA 0.079 4.419 4.340 -0.000 0.000 0.225 94 L C 2.290 179.207 176.870 0.078 0.000 1.104 94 L CA -0.120 54.755 54.840 0.058 0.000 0.866 94 L CB 0.146 42.242 42.059 0.062 0.000 1.047 94 L HN -0.072 nan 8.230 nan 0.000 0.468 95 V N 0.463 120.432 119.914 0.093 0.000 2.244 95 V HA -0.282 3.838 4.120 -0.000 0.000 0.244 95 V C 2.679 178.844 176.094 0.118 0.000 1.042 95 V CA 2.026 64.408 62.300 0.138 0.000 1.006 95 V CB -0.524 31.377 31.823 0.131 0.000 0.641 95 V HN 0.466 nan 8.190 nan 0.000 0.446 96 R N 0.446 120.981 120.500 0.057 0.000 2.091 96 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 96 R C -0.085 176.209 176.300 -0.010 0.000 1.136 96 R CA 1.989 58.093 56.100 0.006 0.000 0.959 96 R CB -1.331 28.965 30.300 -0.008 0.000 0.856 96 R HN 0.416 nan 8.270 nan 0.000 0.437 97 P HA -0.108 nan 4.420 nan 0.000 0.218 97 P C 0.603 177.897 177.300 -0.009 0.000 1.148 97 P CA 1.919 65.018 63.100 -0.002 0.000 0.822 97 P CB -0.003 31.704 31.700 0.012 0.000 0.784 98 A N -0.773 122.059 122.820 0.020 0.000 1.897 98 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 98 A C 2.059 179.645 177.584 0.003 0.000 1.181 98 A CA 1.173 53.222 52.037 0.020 0.000 0.620 98 A CB -1.583 17.488 19.000 0.119 0.000 0.821 98 A HN 0.132 nan 8.150 nan 0.000 0.443 99 L N 0.469 121.661 121.223 -0.052 0.000 2.017 99 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 99 L C 2.107 178.860 176.870 -0.195 0.000 1.073 99 L CA 2.411 57.045 54.840 -0.343 0.000 0.745 99 L CB -0.983 40.714 42.059 -0.603 0.000 0.894 99 L HN 0.525 nan 8.230 nan 0.000 0.432 100 E N -0.701 119.426 120.200 -0.121 0.000 2.118 100 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 100 E C 2.306 178.873 176.600 -0.056 0.000 0.992 100 E CA 1.247 57.598 56.400 -0.081 0.000 0.804 100 E CB -0.162 29.506 29.700 -0.054 0.000 0.741 100 E HN 0.467 nan 8.360 nan 0.000 0.458 101 R N 0.587 121.058 120.500 -0.048 0.000 2.066 101 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 101 R C 2.421 178.717 176.300 -0.007 0.000 1.131 101 R CA 1.584 57.666 56.100 -0.030 0.000 0.955 101 R CB -0.022 30.246 30.300 -0.052 0.000 0.851 101 R HN -0.030 nan 8.270 nan 0.000 0.432 102 S N 0.915 116.613 115.700 -0.003 0.000 2.368 102 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 102 S C 1.853 176.458 174.600 0.009 0.000 1.030 102 S CA 1.187 59.422 58.200 0.058 0.000 0.999 102 S CB -0.189 63.083 63.200 0.121 0.000 0.844 102 S HN 0.282 nan 8.310 nan 0.000 0.459 103 L N 1.270 122.469 121.223 -0.040 0.000 2.131 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 103 L C 2.523 179.356 176.870 -0.061 0.000 1.092 103 L CA 1.221 56.019 54.840 -0.070 0.000 0.759 103 L CB -0.392 41.617 42.059 -0.083 0.000 0.903 103 L HN 0.292 nan 8.230 nan 0.000 0.435 104 K N 0.619 120.996 120.400 -0.038 0.000 2.025 104 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 104 K C 1.764 178.349 176.600 -0.024 0.000 1.049 104 K CA 1.763 58.032 56.287 -0.029 0.000 0.933 104 K CB -0.072 32.418 32.500 -0.016 0.000 0.714 104 K HN 0.381 nan 8.250 nan 0.000 0.438 105 N N 0.348 119.045 118.700 -0.006 0.000 2.069 105 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 105 N C 1.847 177.339 175.510 -0.030 0.000 1.031 105 N CA 1.288 54.341 53.050 0.004 0.000 0.852 105 N CB -0.081 38.434 38.487 0.048 0.000 1.018 105 N HN 0.117 nan 8.380 nan 0.000 0.423 106 L N 0.417 121.603 121.223 -0.062 0.000 2.156 106 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 106 L C 0.322 177.108 176.870 -0.141 0.000 1.095 106 L CA 0.460 55.215 54.840 -0.141 0.000 0.770 106 L CB -0.138 41.770 42.059 -0.251 0.000 0.914 106 L HN 0.165 nan 8.230 nan 0.000 0.439 107 Q N 0.420 120.155 119.800 -0.107 0.000 2.470 107 Q HA -0.157 4.183 4.340 -0.000 0.000 0.294 107 Q C -0.766 175.155 176.000 -0.131 0.000 1.356 107 Q CA 0.921 56.665 55.803 -0.097 0.000 0.805 107 Q CB -1.936 26.756 28.738 -0.076 0.000 1.157 107 Q HN 0.433 nan 8.270 nan 0.000 0.431 108 L N -0.738 120.386 121.223 -0.164 0.000 2.323 108 L HA 0.403 4.743 4.340 -0.000 0.000 0.265 108 L C 1.284 178.055 176.870 -0.164 0.000 1.012 108 L CA -0.884 53.826 54.840 -0.217 0.000 0.820 108 L CB 1.160 43.018 42.059 -0.335 0.000 1.334 108 L HN -0.105 nan 8.230 nan 0.000 0.427 109 D N -0.163 120.143 120.400 -0.157 0.000 2.271 109 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 109 D C -0.545 175.793 176.300 0.063 0.000 0.967 109 D CA 1.290 55.284 54.000 -0.011 0.000 0.867 109 D CB 0.473 41.336 40.800 0.105 0.000 0.960 109 D HN 0.413 nan 8.370 nan 0.000 0.509 110 Y N -1.169 119.087 120.300 -0.074 0.000 2.609 110 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 110 Y C -0.846 175.018 175.900 -0.060 0.000 1.129 110 Y CA -1.738 56.311 58.100 -0.085 0.000 1.040 110 Y CB 0.956 39.360 38.460 -0.094 0.000 1.310 110 Y HN -0.242 nan 8.280 nan 0.000 0.460 111 V N -0.990 118.957 119.914 0.055 0.000 2.612 111 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 111 V C -0.295 175.842 176.094 0.071 0.000 1.046 111 V CA -0.398 61.945 62.300 0.072 0.000 0.946 111 V CB 1.737 33.629 31.823 0.115 0.000 1.003 111 V HN 0.944 nan 8.190 nan 0.000 0.459 112 D N 2.102 122.415 120.400 -0.145 0.000 2.269 112 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 112 D C 0.059 176.067 176.300 -0.487 0.000 0.963 112 D CA 1.260 54.991 54.000 -0.448 0.000 0.864 112 D CB 0.185 40.307 40.800 -1.130 0.000 0.936 112 D HN 0.487 nan 8.370 nan 0.000 0.505 113 L N -0.489 120.545 121.223 -0.316 0.000 2.526 113 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 113 L C -2.242 174.676 176.870 0.082 0.000 0.943 113 L CA -1.114 53.683 54.840 -0.072 0.000 0.859 113 L CB 1.642 43.734 42.059 0.055 0.000 1.313 113 L HN -0.190 nan 8.230 nan 0.000 0.406 114 Y N 4.895 125.170 120.300 -0.041 0.000 2.350 114 Y HA 0.774 5.324 4.550 -0.000 0.000 0.338 114 Y C -1.422 174.495 175.900 0.028 0.000 0.961 114 Y CA -1.006 57.083 58.100 -0.018 0.000 1.100 114 Y CB 1.526 39.974 38.460 -0.020 0.000 1.179 114 Y HN 0.601 nan 8.280 nan 0.000 0.454 115 L N 6.164 127.233 121.223 -0.256 0.000 2.333 115 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 115 L C -0.496 176.235 176.870 -0.232 0.000 1.010 115 L CA -1.127 53.621 54.840 -0.152 0.000 0.818 115 L CB 2.171 44.188 42.059 -0.070 0.000 1.306 115 L HN 0.500 nan 8.230 nan 0.000 0.430 116 I N 1.216 121.748 120.570 -0.063 0.000 2.436 116 I HA -0.005 4.165 4.170 -0.000 0.000 0.289 116 I C 1.165 177.382 176.117 0.167 0.000 1.083 116 I CA 0.159 61.484 61.300 0.043 0.000 1.372 116 I CB 0.730 38.780 38.000 0.084 0.000 1.408 116 I HN 0.715 nan 8.210 nan 0.000 0.516 117 H N 6.016 125.174 119.070 0.147 0.000 2.363 117 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 117 H C -0.350 175.210 175.328 0.387 0.000 1.074 117 H CA 0.883 57.084 56.048 0.256 0.000 1.354 117 H CB 0.542 30.530 29.762 0.377 0.000 1.397 117 H HN 0.493 nan 8.280 nan 0.000 0.516 118 F N -0.375 119.719 119.950 0.240 0.000 2.604 118 F HA 0.257 4.784 4.527 -0.000 0.000 0.316 118 F C -2.234 173.592 175.800 0.043 0.000 1.136 118 F CA -2.572 55.471 58.000 0.072 0.000 0.989 118 F CB 1.885 40.758 39.000 -0.212 0.000 1.258 118 F HN -0.164 nan 8.300 nan 0.000 0.451 119 P HA 0.000 nan 4.420 nan 0.000 0.237 119 P C -0.107 177.028 177.300 -0.275 0.000 1.178 119 P CA 0.741 63.537 63.100 -0.507 0.000 0.766 119 P CB 0.413 31.497 31.700 -1.027 0.000 0.876 120 V N 0.935 120.749 119.914 -0.166 0.000 2.432 120 V HA 0.174 4.294 4.120 -0.000 0.000 0.275 120 V C 0.599 176.725 176.094 0.054 0.000 1.043 120 V CA -0.142 62.188 62.300 0.049 0.000 0.925 120 V CB 1.205 33.190 31.823 0.269 0.000 0.985 120 V HN 0.019 nan 8.190 nan 0.000 0.466 121 S N 3.959 119.724 115.700 0.108 0.000 2.585 121 S HA 0.746 5.216 4.470 -0.000 0.000 0.277 121 S C -0.167 174.441 174.600 0.012 0.000 1.241 121 S CA -0.655 57.526 58.200 -0.032 0.000 1.041 121 S CB 1.789 65.088 63.200 0.165 0.000 0.987 121 S HN 0.806 nan 8.310 nan 0.000 0.512 122 V N -0.686 119.138 119.914 -0.150 0.000 3.074 122 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 122 V C -0.554 175.511 176.094 -0.048 0.000 1.117 122 V CA -1.400 60.859 62.300 -0.068 0.000 1.014 122 V CB 1.178 32.951 31.823 -0.083 0.000 1.057 122 V HN 0.566 nan 8.190 nan 0.000 0.438 123 K N 2.026 122.419 120.400 -0.011 0.000 2.489 123 K HA 0.288 4.608 4.320 -0.000 0.000 0.278 123 K C -2.411 174.200 176.600 0.018 0.000 1.000 123 K CA -1.153 55.140 56.287 0.011 0.000 1.012 123 K CB 0.077 32.587 32.500 0.017 0.000 0.903 123 K HN 0.581 nan 8.250 nan 0.000 0.485 124 P HA 0.155 nan 4.420 nan 0.000 0.269 124 P C -0.034 177.297 177.300 0.051 0.000 1.217 124 P CA 0.196 63.319 63.100 0.038 0.000 0.783 124 P CB 0.616 32.339 31.700 0.038 0.000 0.898 125 G N 0.460 109.299 108.800 0.065 0.000 2.361 125 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.331 125 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.331 125 G C 0.297 175.255 174.900 0.097 0.000 1.324 125 G CA -0.537 44.604 45.100 0.069 0.000 0.984 125 G HN 0.373 nan 8.290 nan 0.000 0.586 126 E N 0.097 120.352 120.200 0.091 0.000 2.106 126 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 126 E C 0.290 176.970 176.600 0.132 0.000 0.984 126 E CA 1.095 57.563 56.400 0.113 0.000 0.806 126 E CB -0.001 29.750 29.700 0.086 0.000 0.750 126 E HN 0.467 nan 8.360 nan 0.000 0.458 127 E N 0.728 120.993 120.200 0.108 0.000 2.366 127 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 127 E C 1.146 177.846 176.600 0.167 0.000 1.015 127 E CA 0.002 56.466 56.400 0.107 0.000 0.906 127 E CB 0.949 30.698 29.700 0.081 0.000 0.979 127 E HN 0.018 nan 8.360 nan 0.000 0.443 128 V N 1.215 121.225 119.914 0.160 0.000 2.453 128 V HA -0.032 4.088 4.120 -0.000 0.000 0.247 128 V C 1.006 177.359 176.094 0.432 0.000 1.048 128 V CA 1.103 63.557 62.300 0.257 0.000 1.049 128 V CB -0.424 31.306 31.823 -0.154 0.000 0.672 128 V HN 0.554 nan 8.190 nan 0.000 0.457 129 I N 3.761 124.487 120.570 0.260 0.000 2.621 129 I HA 0.350 4.520 4.170 -0.000 0.000 0.276 129 I C -2.498 173.693 176.117 0.123 0.000 1.118 129 I CA -1.760 59.698 61.300 0.264 0.000 1.159 129 I CB 1.460 39.614 38.000 0.256 0.000 1.357 129 I HN 0.190 nan 8.210 nan 0.000 0.513 130 P HA 0.189 nan 4.420 nan 0.000 0.271 130 P C -0.906 176.385 177.300 -0.015 0.000 1.226 130 P CA -0.101 63.021 63.100 0.037 0.000 0.765 130 P CB 0.976 32.696 31.700 0.033 0.000 0.835 131 K N 1.960 122.353 120.400 -0.012 0.000 2.375 131 K HA 0.312 4.632 4.320 -0.000 0.000 0.249 131 K C 0.089 176.679 176.600 -0.016 0.000 0.942 131 K CA -0.802 55.467 56.287 -0.031 0.000 0.806 131 K CB 1.437 33.920 32.500 -0.028 0.000 1.227 131 K HN 0.446 nan 8.250 nan 0.000 0.430 132 D N 0.178 120.568 120.400 -0.017 0.000 2.440 132 D HA -0.070 4.570 4.640 -0.000 0.000 0.269 132 D C 0.770 177.067 176.300 -0.004 0.000 1.249 132 D CA -0.214 53.784 54.000 -0.004 0.000 1.055 132 D CB 0.365 41.166 40.800 0.001 0.000 1.104 132 D HN 0.651 nan 8.370 nan 0.000 0.561 133 E N -0.967 119.233 120.200 0.000 0.000 2.338 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 133 E C 0.467 177.065 176.600 -0.003 0.000 1.007 133 E CA 0.794 57.194 56.400 -0.000 0.000 0.849 133 E CB -0.709 28.992 29.700 0.002 0.000 0.774 133 E HN 0.448 nan 8.360 nan 0.000 0.506 134 N N 0.167 118.866 118.700 -0.003 0.000 2.268 134 N HA 0.162 4.902 4.740 -0.000 0.000 0.204 134 N C 0.516 176.020 175.510 -0.010 0.000 1.124 134 N CA 0.278 53.326 53.050 -0.004 0.000 0.838 134 N CB 1.193 39.680 38.487 0.000 0.000 0.994 134 N HN 0.326 nan 8.380 nan 0.000 0.489 135 G N 0.980 109.771 108.800 -0.014 0.000 2.162 135 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 135 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 135 G C -0.096 174.787 174.900 -0.029 0.000 0.976 135 G CA -0.006 45.079 45.100 -0.024 0.000 0.655 135 G HN 0.290 nan 8.290 nan 0.000 0.533 136 K N 0.278 120.666 120.400 -0.019 0.000 2.276 136 K HA 0.493 4.813 4.320 -0.000 0.000 0.283 136 K C 0.974 177.537 176.600 -0.061 0.000 1.044 136 K CA -0.618 55.661 56.287 -0.013 0.000 0.944 136 K CB 1.212 33.724 32.500 0.019 0.000 1.012 136 K HN 0.286 nan 8.250 nan 0.000 0.472 137 I N 3.851 124.346 120.570 -0.125 0.000 2.710 137 I HA -0.100 4.070 4.170 -0.000 0.000 0.286 137 I C 0.259 176.141 176.117 -0.391 0.000 1.181 137 I CA 0.066 61.182 61.300 -0.307 0.000 1.430 137 I CB 0.302 37.973 38.000 -0.548 0.000 1.367 137 I HN 0.359 nan 8.210 nan 0.000 0.577 138 L N 7.682 128.729 121.223 -0.295 0.000 2.315 138 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 138 L C -0.348 176.410 176.870 -0.187 0.000 1.088 138 L CA -0.351 54.394 54.840 -0.158 0.000 0.899 138 L CB -0.417 41.609 42.059 -0.055 0.000 1.277 138 L HN 0.349 nan 8.230 nan 0.000 0.431 139 F N 1.072 121.068 119.950 0.077 0.000 2.459 139 F HA 0.174 4.701 4.527 -0.000 0.000 0.346 139 F C 0.759 176.584 175.800 0.041 0.000 1.128 139 F CA 0.050 58.091 58.000 0.069 0.000 1.268 139 F CB 0.468 39.514 39.000 0.077 0.000 1.161 139 F HN 0.365 nan 8.300 nan 0.000 0.583 140 D N -0.232 120.302 120.400 0.223 0.000 2.419 140 D HA 0.381 5.021 4.640 -0.000 0.000 0.234 140 D C -1.175 175.196 176.300 0.118 0.000 1.014 140 D CA -0.453 53.624 54.000 0.128 0.000 0.919 140 D CB 1.755 42.600 40.800 0.075 0.000 1.366 140 D HN 0.379 nan 8.370 nan 0.000 0.490 141 T N 1.382 115.985 114.554 0.081 0.000 2.788 141 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 141 T C -0.788 173.944 174.700 0.052 0.000 1.009 141 T CA -0.462 61.672 62.100 0.057 0.000 0.949 141 T CB 0.697 69.589 68.868 0.040 0.000 0.946 141 T HN 0.152 nan 8.240 nan 0.000 0.453 142 V N 2.932 122.877 119.914 0.052 0.000 2.760 142 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 142 V C -0.504 175.603 176.094 0.020 0.000 1.077 142 V CA -1.139 61.192 62.300 0.053 0.000 0.910 142 V CB 2.288 34.171 31.823 0.100 0.000 1.008 142 V HN 0.767 nan 8.190 nan 0.000 0.424 143 D N 3.270 123.681 120.400 0.017 0.000 2.344 143 D HA 0.209 4.849 4.640 -0.000 0.000 0.253 143 D C 1.056 177.359 176.300 0.006 0.000 1.255 143 D CA 0.139 54.141 54.000 0.003 0.000 0.894 143 D CB 0.922 41.729 40.800 0.011 0.000 1.067 143 D HN 0.471 nan 8.370 nan 0.000 0.492 144 L N 2.790 123.996 121.223 -0.028 0.000 2.187 144 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 144 L C 2.360 179.278 176.870 0.080 0.000 1.100 144 L CA 0.474 55.304 54.840 -0.018 0.000 0.765 144 L CB -0.264 41.754 42.059 -0.070 0.000 0.904 144 L HN 0.547 nan 8.230 nan 0.000 0.437 145 C N -0.341 118.997 119.300 0.064 0.000 2.425 145 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 145 C C 3.124 178.205 174.990 0.152 0.000 1.280 145 C CA 0.859 59.947 59.018 0.116 0.000 1.744 145 C CB -0.971 26.805 27.740 0.060 0.000 1.989 145 C HN 0.639 nan 8.230 nan 0.000 0.491 146 A N 0.089 122.967 122.820 0.096 0.000 1.898 146 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 146 A C 2.186 179.830 177.584 0.099 0.000 1.181 146 A CA 2.370 54.456 52.037 0.083 0.000 0.620 146 A CB -1.139 17.895 19.000 0.056 0.000 0.819 146 A HN 0.547 nan 8.150 nan 0.000 0.442 147 T N -1.158 113.457 114.554 0.102 0.000 2.665 147 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 147 T C 1.627 176.426 174.700 0.165 0.000 1.035 147 T CA 1.340 63.503 62.100 0.105 0.000 1.151 147 T CB -0.404 68.488 68.868 0.041 0.000 0.862 147 T HN 0.685 nan 8.240 nan 0.000 0.438 148 W N 1.925 123.233 121.300 0.012 0.000 2.358 148 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 148 W C 2.036 178.585 176.519 0.050 0.000 1.208 148 W CA 1.305 58.668 57.345 0.030 0.000 1.274 148 W CB -0.170 29.308 29.460 0.031 0.000 1.138 148 W HN 0.432 nan 8.180 nan 0.000 0.515 149 E N 0.324 120.579 120.200 0.092 0.000 2.097 149 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 149 E C 2.329 178.885 176.600 -0.073 0.000 1.000 149 E CA 1.707 58.097 56.400 -0.017 0.000 0.804 149 E CB -0.516 29.208 29.700 0.041 0.000 0.740 149 E HN 0.248 nan 8.360 nan 0.000 0.454 150 A N 0.942 123.746 122.820 -0.027 0.000 1.972 150 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 150 A C 2.126 179.670 177.584 -0.066 0.000 1.169 150 A CA 1.243 53.267 52.037 -0.020 0.000 0.635 150 A CB -0.286 18.730 19.000 0.026 0.000 0.810 150 A HN 0.127 nan 8.150 nan 0.000 0.446 151 M N -0.422 119.085 119.600 -0.155 0.000 2.099 151 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 151 M C 1.926 178.035 176.300 -0.320 0.000 1.067 151 M CA 1.568 56.716 55.300 -0.254 0.000 1.124 151 M CB -1.529 30.754 32.600 -0.529 0.000 1.353 151 M HN 0.535 nan 8.290 nan 0.000 0.410 152 E N 0.407 120.353 120.200 -0.424 0.000 2.097 152 E HA -0.221 4.128 4.350 -0.000 0.000 0.196 152 E C 2.043 178.643 176.600 0.000 0.000 1.000 152 E CA 1.345 57.662 56.400 -0.139 0.000 0.804 152 E CB -0.195 29.434 29.700 -0.119 0.000 0.740 152 E HN 0.505 nan 8.360 nan 0.000 0.454 153 K N 0.112 120.486 120.400 -0.044 0.000 2.147 153 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 153 K C 2.208 178.795 176.600 -0.021 0.000 1.049 153 K CA 1.128 57.408 56.287 -0.012 0.000 0.936 153 K CB -0.125 32.365 32.500 -0.018 0.000 0.722 153 K HN 0.185 nan 8.250 nan 0.000 0.446 154 C N 0.984 120.256 119.300 -0.047 0.000 2.422 154 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 154 C C 2.547 177.496 174.990 -0.069 0.000 1.305 154 C CA 0.590 59.573 59.018 -0.058 0.000 1.757 154 C CB -0.459 27.246 27.740 -0.060 0.000 1.962 154 C HN 0.484 nan 8.230 nan 0.000 0.499 155 K N 0.960 121.311 120.400 -0.081 0.000 2.044 155 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 155 K C 1.487 178.045 176.600 -0.070 0.000 1.049 155 K CA 1.548 57.759 56.287 -0.127 0.000 0.945 155 K CB -0.241 32.095 32.500 -0.273 0.000 0.724 155 K HN 0.303 nan 8.250 nan 0.000 0.440 156 D N 0.778 121.193 120.400 0.024 0.000 2.228 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 156 D C 1.529 177.833 176.300 0.008 0.000 0.988 156 D CA 1.324 55.359 54.000 0.059 0.000 0.864 156 D CB -0.066 40.788 40.800 0.092 0.000 0.928 156 D HN 0.401 nan 8.370 nan 0.000 0.469 157 A N -0.339 122.473 122.820 -0.013 0.000 2.206 157 A HA 0.348 4.668 4.320 -0.000 0.000 0.211 157 A C 1.937 179.499 177.584 -0.037 0.000 1.158 157 A CA 1.261 53.284 52.037 -0.023 0.000 0.761 157 A CB -0.194 18.791 19.000 -0.026 0.000 0.801 157 A HN 0.268 nan 8.150 nan 0.000 0.473 158 G N -0.939 107.828 108.800 -0.055 0.000 2.179 158 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 158 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 158 G C 0.940 175.802 174.900 -0.062 0.000 0.977 158 G CA 0.583 45.635 45.100 -0.081 0.000 0.641 158 G HN 0.443 nan 8.290 nan 0.000 0.533 159 L N -0.036 121.158 121.223 -0.047 0.000 2.093 159 L HA 0.312 4.652 4.340 -0.000 0.000 0.208 159 L C 1.766 178.615 176.870 -0.035 0.000 1.085 159 L CA 1.460 56.277 54.840 -0.038 0.000 0.755 159 L CB -0.317 41.686 42.059 -0.094 0.000 0.904 159 L HN 0.600 nan 8.230 nan 0.000 0.435 160 A N -0.934 121.845 122.820 -0.069 0.000 2.343 160 A HA 0.402 4.722 4.320 -0.000 0.000 0.308 160 A C 0.512 178.032 177.584 -0.107 0.000 1.092 160 A CA -0.699 51.303 52.037 -0.058 0.000 0.751 160 A CB 1.168 20.144 19.000 -0.040 0.000 1.203 160 A HN -0.118 nan 8.150 nan 0.000 0.452 161 K N 0.819 121.128 120.400 -0.153 0.000 2.057 161 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 161 K C 0.355 176.856 176.600 -0.165 0.000 1.050 161 K CA 1.216 57.326 56.287 -0.296 0.000 0.935 161 K CB -0.075 32.050 32.500 -0.625 0.000 0.715 161 K HN 0.610 nan 8.250 nan 0.000 0.439 162 S N 0.067 115.705 115.700 -0.104 0.000 2.599 162 S HA 0.654 5.124 4.470 -0.000 0.000 0.287 162 S C -0.198 174.415 174.600 0.022 0.000 1.105 162 S CA -0.944 57.261 58.200 0.009 0.000 0.899 162 S CB 2.113 65.394 63.200 0.136 0.000 1.100 162 S HN 0.240 nan 8.310 nan 0.000 0.482 163 I N -1.389 119.212 120.570 0.050 0.000 2.769 163 I HA 1.016 5.186 4.170 -0.000 0.000 0.298 163 I C -0.012 176.281 176.117 0.294 0.000 1.128 163 I CA -0.830 60.525 61.300 0.092 0.000 1.031 163 I CB 1.976 39.880 38.000 -0.161 0.000 1.235 163 I HN 0.769 nan 8.210 nan 0.000 0.423 164 G N 2.834 111.819 108.800 0.309 0.000 2.782 164 G HA2 0.742 4.702 3.960 -0.000 0.000 0.304 164 G HA3 0.742 4.702 3.960 -0.000 0.000 0.304 164 G C -1.121 173.830 174.900 0.086 0.000 1.315 164 G CA -0.220 45.021 45.100 0.236 0.000 0.791 164 G HN 1.107 nan 8.290 nan 0.000 0.519 165 V N -3.169 116.645 119.914 -0.166 0.000 3.158 165 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 165 V C -0.391 175.600 176.094 -0.171 0.000 1.181 165 V CA -0.584 61.459 62.300 -0.429 0.000 1.054 165 V CB 1.399 32.354 31.823 -1.447 0.000 1.085 165 V HN 1.403 nan 8.190 nan 0.000 0.446 166 S N 0.053 115.722 115.700 -0.052 0.000 2.536 166 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 166 S C -0.205 174.662 174.600 0.445 0.000 1.134 166 S CA 0.088 58.435 58.200 0.245 0.000 0.897 166 S CB 0.905 64.284 63.200 0.298 0.000 1.094 166 S HN 1.337 nan 8.310 nan 0.000 0.473 167 N N 0.675 119.673 118.700 0.497 0.000 2.741 167 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 167 N C -1.225 174.448 175.510 0.271 0.000 1.115 167 N CA 0.771 54.117 53.050 0.495 0.000 0.724 167 N CB -1.280 37.543 38.487 0.560 0.000 1.090 167 N HN 0.366 nan 8.380 nan 0.000 0.558 168 F N 1.307 121.267 119.950 0.015 0.000 2.385 168 F HA 0.396 4.923 4.527 -0.000 0.000 0.336 168 F C 1.165 176.961 175.800 -0.006 0.000 1.100 168 F CA -1.113 56.839 58.000 -0.080 0.000 1.116 168 F CB 0.754 39.711 39.000 -0.070 0.000 1.166 168 F HN 0.085 nan 8.300 nan 0.000 0.511 169 N N 0.433 119.145 118.700 0.021 0.000 2.604 169 N HA 0.133 4.873 4.740 -0.000 0.000 0.297 169 N C 1.112 176.604 175.510 -0.031 0.000 1.266 169 N CA -0.405 52.656 53.050 0.018 0.000 0.961 169 N CB -0.216 38.218 38.487 -0.088 0.000 1.166 169 N HN 0.708 nan 8.380 nan 0.000 0.601 170 H N -0.500 118.386 119.070 -0.306 0.000 2.321 170 H HA -0.198 4.358 4.556 -0.000 0.000 0.295 170 H C 1.859 176.932 175.328 -0.424 0.000 1.102 170 H CA 1.929 57.630 56.048 -0.577 0.000 1.266 170 H CB 0.272 29.463 29.762 -0.951 0.000 1.363 170 H HN 0.612 nan 8.280 nan 0.000 0.492 171 R N 0.402 120.638 120.500 -0.440 0.000 2.075 171 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 171 R C 2.679 178.794 176.300 -0.308 0.000 1.126 171 R CA 1.339 57.178 56.100 -0.436 0.000 0.963 171 R CB -0.111 29.991 30.300 -0.329 0.000 0.858 171 R HN 0.349 nan 8.270 nan 0.000 0.435 172 L N 0.675 121.733 121.223 -0.275 0.000 2.056 172 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 172 L C 2.487 179.359 176.870 0.003 0.000 1.078 172 L CA 0.963 55.641 54.840 -0.269 0.000 0.749 172 L CB -0.393 41.267 42.059 -0.664 0.000 0.901 172 L HN 0.265 nan 8.230 nan 0.000 0.433 173 L N -0.552 120.738 121.223 0.112 0.000 1.989 173 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 173 L C 2.808 179.726 176.870 0.080 0.000 1.071 173 L CA 1.274 56.219 54.840 0.176 0.000 0.749 173 L CB -0.580 41.689 42.059 0.349 0.000 0.890 173 L HN 0.301 nan 8.230 nan 0.000 0.431 174 E N -0.333 119.854 120.200 -0.022 0.000 2.118 174 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 174 E C 2.065 178.628 176.600 -0.062 0.000 0.992 174 E CA 1.433 57.811 56.400 -0.037 0.000 0.804 174 E CB -0.292 29.269 29.700 -0.230 0.000 0.741 174 E HN 0.488 nan 8.360 nan 0.000 0.458 175 M N 0.377 119.915 119.600 -0.103 0.000 2.073 175 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 175 M C 1.987 178.243 176.300 -0.074 0.000 1.070 175 M CA 1.565 56.808 55.300 -0.095 0.000 1.103 175 M CB -0.001 32.527 32.600 -0.121 0.000 1.321 175 M HN 0.015 nan 8.290 nan 0.000 0.405 176 I N 0.497 121.011 120.570 -0.093 0.000 2.202 176 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 176 I C 2.383 178.414 176.117 -0.143 0.000 1.091 176 I CA 1.474 62.659 61.300 -0.193 0.000 1.368 176 I CB -1.338 36.411 38.000 -0.419 0.000 1.058 176 I HN 0.442 nan 8.210 nan 0.000 0.410 177 L N 0.282 121.453 121.223 -0.086 0.000 2.141 177 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 177 L C 1.476 178.341 176.870 -0.007 0.000 1.094 177 L CA 1.456 56.276 54.840 -0.032 0.000 0.763 177 L CB -0.560 41.513 42.059 0.023 0.000 0.908 177 L HN 0.336 nan 8.230 nan 0.000 0.437 178 N N -0.586 118.108 118.700 -0.011 0.000 2.322 178 N HA -0.010 4.730 4.740 -0.000 0.000 0.194 178 N C 0.303 175.808 175.510 -0.008 0.000 1.126 178 N CA -0.174 52.872 53.050 -0.006 0.000 0.845 178 N CB 0.330 38.809 38.487 -0.014 0.000 0.976 178 N HN 0.140 nan 8.380 nan 0.000 0.475 179 K N 2.586 122.983 120.400 -0.006 0.000 2.447 179 K HA 0.108 4.428 4.320 -0.000 0.000 0.281 179 K C -2.489 174.124 176.600 0.021 0.000 1.031 179 K CA -1.428 54.866 56.287 0.011 0.000 1.019 179 K CB 0.505 33.024 32.500 0.032 0.000 0.918 179 K HN -0.151 nan 8.250 nan 0.000 0.476 180 P HA 0.040 nan 4.420 nan 0.000 0.267 180 P C 0.168 177.480 177.300 0.020 0.000 1.205 180 P CA 0.535 63.643 63.100 0.013 0.000 0.765 180 P CB 0.771 32.476 31.700 0.008 0.000 0.828 181 G N 1.809 110.616 108.800 0.011 0.000 2.157 181 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 181 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 181 G C -0.045 174.860 174.900 0.009 0.000 0.979 181 G CA -0.232 44.870 45.100 0.004 0.000 0.650 181 G HN 0.619 nan 8.290 nan 0.000 0.529 182 L N 0.751 121.994 121.223 0.034 0.000 2.601 182 L HA 0.447 4.787 4.340 -0.000 0.000 0.277 182 L C 1.473 178.348 176.870 0.007 0.000 1.219 182 L CA 1.714 56.599 54.840 0.074 0.000 0.915 182 L CB 0.616 42.726 42.059 0.084 0.000 1.160 182 L HN 0.299 nan 8.230 nan 0.000 0.494 183 K N 3.690 124.060 120.400 -0.050 0.000 2.190 183 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 183 K C -0.599 175.786 176.600 -0.359 0.000 1.045 183 K CA 0.363 56.459 56.287 -0.317 0.000 0.976 183 K CB 0.245 32.417 32.500 -0.547 0.000 0.849 183 K HN 0.565 nan 8.250 nan 0.000 0.468 184 Y N 1.669 122.077 120.300 0.180 0.000 2.338 184 Y HA 0.350 4.900 4.550 -0.000 0.000 0.333 184 Y C -0.664 175.485 175.900 0.416 0.000 0.968 184 Y CA -1.253 56.974 58.100 0.212 0.000 1.123 184 Y CB 1.577 40.111 38.460 0.123 0.000 1.165 184 Y HN -0.176 nan 8.280 nan 0.000 0.452 185 K N 4.835 125.479 120.400 0.407 0.000 2.319 185 K HA 0.193 4.513 4.320 -0.000 0.000 0.265 185 K C -2.425 174.387 176.600 0.353 0.000 1.000 185 K CA -1.496 54.948 56.287 0.262 0.000 0.943 185 K CB 0.106 32.675 32.500 0.115 0.000 0.950 185 K HN 0.323 nan 8.250 nan 0.000 0.485 186 P HA -0.053 nan 4.420 nan 0.000 0.271 186 P C 0.608 177.975 177.300 0.111 0.000 1.216 186 P CA -0.112 63.072 63.100 0.138 0.000 0.771 186 P CB 0.864 32.406 31.700 -0.263 0.000 0.864 187 V N 0.694 120.701 119.914 0.155 0.000 3.306 187 V HA 0.041 4.160 4.120 -0.000 0.000 0.264 187 V C 0.930 177.062 176.094 0.064 0.000 1.149 187 V CA 0.816 63.175 62.300 0.099 0.000 1.143 187 V CB -1.295 30.601 31.823 0.121 0.000 0.767 187 V HN 0.783 nan 8.190 nan 0.000 0.476 188 C N -1.170 118.166 119.300 0.060 0.000 3.320 188 C HA 0.787 5.247 4.460 -0.000 0.000 0.335 188 C C -1.056 173.947 174.990 0.021 0.000 1.430 188 C CA -0.584 58.465 59.018 0.051 0.000 1.271 188 C CB 1.087 28.880 27.740 0.089 0.000 1.609 188 C HN 0.382 nan 8.230 nan 0.000 0.457 189 N N 1.001 119.733 118.700 0.053 0.000 2.581 189 N HA 0.276 5.016 4.740 -0.000 0.000 0.279 189 N C -1.287 174.301 175.510 0.131 0.000 1.124 189 N CA 0.066 53.156 53.050 0.066 0.000 0.833 189 N CB 1.505 40.051 38.487 0.099 0.000 1.338 189 N HN 0.938 nan 8.380 nan 0.000 0.533 190 Q N 3.043 122.946 119.800 0.172 0.000 2.307 190 Q HA 0.504 4.844 4.340 -0.000 0.000 0.259 190 Q C -0.669 175.536 176.000 0.340 0.000 0.998 190 Q CA -0.406 55.549 55.803 0.253 0.000 0.923 190 Q CB 0.569 29.481 28.738 0.289 0.000 1.196 190 Q HN 0.452 nan 8.270 nan 0.000 0.416 191 V N 0.315 120.328 119.914 0.166 0.000 3.159 191 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 191 V C -0.650 174.979 176.094 -0.774 0.000 1.190 191 V CA -1.259 60.988 62.300 -0.088 0.000 1.037 191 V CB 1.725 33.602 31.823 0.090 0.000 1.060 191 V HN 0.866 nan 8.190 nan 0.000 0.437 192 E N 0.227 119.697 120.200 -1.215 0.000 2.414 192 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 192 E C -0.997 175.457 176.600 -0.243 0.000 1.000 192 E CA 0.109 55.957 56.400 -0.919 0.000 0.914 192 E CB 0.819 30.244 29.700 -0.459 0.000 0.948 192 E HN 0.971 nan 8.360 nan 0.000 0.444 193 C N 6.511 125.774 119.300 -0.062 0.000 3.046 193 C HA 0.478 4.938 4.460 -0.000 0.000 0.388 193 C C -1.676 173.383 174.990 0.115 0.000 1.041 193 C CA -0.337 58.669 59.018 -0.021 0.000 1.241 193 C CB 0.662 28.398 27.740 -0.007 0.000 1.638 193 C HN 0.983 nan 8.230 nan 0.000 0.539 194 H N 2.226 121.410 119.070 0.189 0.000 2.935 194 H HA 0.288 4.844 4.556 -0.000 0.000 0.297 194 H C -3.001 172.428 175.328 0.168 0.000 1.423 194 H CA -1.025 55.130 56.048 0.178 0.000 1.161 194 H CB 0.572 30.426 29.762 0.154 0.000 1.841 194 H HN 0.124 nan 8.280 nan 0.000 0.506 195 P HA -0.108 nan 4.420 nan 0.000 0.223 195 P C 0.564 178.014 177.300 0.250 0.000 1.144 195 P CA 1.297 64.396 63.100 -0.001 0.000 0.783 195 P CB -0.078 31.484 31.700 -0.229 0.000 0.771 196 Y N -3.044 117.450 120.300 0.323 0.000 2.482 196 Y HA 0.330 4.880 4.550 -0.000 0.000 0.270 196 Y C 0.599 176.581 175.900 0.137 0.000 1.152 196 Y CA -0.492 57.749 58.100 0.235 0.000 1.292 196 Y CB -0.214 38.415 38.460 0.282 0.000 1.070 196 Y HN -0.098 nan 8.280 nan 0.000 0.528 197 F N 1.417 121.257 119.950 -0.184 0.000 3.020 197 F HA 0.179 4.706 4.527 -0.000 0.000 0.389 197 F C 0.317 175.930 175.800 -0.311 0.000 1.265 197 F CA -0.924 56.879 58.000 -0.329 0.000 1.195 197 F CB 0.059 38.766 39.000 -0.488 0.000 2.250 197 F HN -0.090 nan 8.300 nan 0.000 0.627 198 N N 0.811 119.366 118.700 -0.242 0.000 2.461 198 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 198 N C 0.375 175.783 175.510 -0.170 0.000 1.134 198 N CA 0.478 53.474 53.050 -0.091 0.000 0.878 198 N CB -0.092 38.454 38.487 0.098 0.000 0.972 198 N HN 0.520 nan 8.380 nan 0.000 0.456 199 Q N -1.038 118.543 119.800 -0.365 0.000 2.461 199 Q HA -0.287 4.053 4.340 -0.000 0.000 0.264 199 Q C 0.755 176.636 176.000 -0.200 0.000 1.085 199 Q CA 0.521 56.159 55.803 -0.274 0.000 1.006 199 Q CB -1.164 27.507 28.738 -0.112 0.000 1.437 199 Q HN 0.537 nan 8.270 nan 0.000 0.514 200 R N 1.483 121.857 120.500 -0.211 0.000 2.133 200 R HA -0.177 4.163 4.340 -0.000 0.000 0.245 200 R C 1.760 177.932 176.300 -0.213 0.000 1.137 200 R CA 2.307 58.303 56.100 -0.174 0.000 0.947 200 R CB -0.075 30.132 30.300 -0.155 0.000 0.865 200 R HN 0.466 nan 8.270 nan 0.000 0.437 201 K N -0.069 120.129 120.400 -0.337 0.000 2.026 201 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 201 K C 2.105 178.457 176.600 -0.414 0.000 1.048 201 K CA 1.308 57.265 56.287 -0.550 0.000 0.929 201 K CB -0.295 31.555 32.500 -1.083 0.000 0.713 201 K HN 0.068 nan 8.250 nan 0.000 0.439 202 L N 1.251 122.346 121.223 -0.213 0.000 2.093 202 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 202 L C 2.002 178.944 176.870 0.119 0.000 1.085 202 L CA 1.205 56.123 54.840 0.130 0.000 0.755 202 L CB -0.482 41.702 42.059 0.209 0.000 0.904 202 L HN 0.085 nan 8.230 nan 0.000 0.435 203 L N -0.246 120.979 121.223 0.003 0.000 1.989 203 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 203 L C 2.123 178.986 176.870 -0.011 0.000 1.071 203 L CA 2.051 56.885 54.840 -0.010 0.000 0.749 203 L CB -1.156 40.868 42.059 -0.059 0.000 0.890 203 L HN 0.313 nan 8.230 nan 0.000 0.431 204 D N -0.931 119.448 120.400 -0.035 0.000 2.104 204 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 204 D C 2.056 178.365 176.300 0.014 0.000 0.994 204 D CA 1.687 55.669 54.000 -0.030 0.000 0.830 204 D CB -0.423 40.342 40.800 -0.057 0.000 0.959 204 D HN 0.408 nan 8.370 nan 0.000 0.452 205 F N 1.534 121.452 119.950 -0.054 0.000 2.065 205 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 205 F C 2.418 178.233 175.800 0.024 0.000 1.112 205 F CA 1.247 59.248 58.000 0.002 0.000 1.212 205 F CB -0.628 38.407 39.000 0.059 0.000 0.975 205 F HN 0.008 nan 8.300 nan 0.000 0.476 206 C N 1.066 120.322 119.300 -0.073 0.000 2.398 206 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 206 C C 2.749 177.623 174.990 -0.194 0.000 1.222 206 C CA 1.548 60.477 59.018 -0.149 0.000 1.746 206 C CB -1.217 26.536 27.740 0.022 0.000 2.039 206 C HN 0.472 nan 8.230 nan 0.000 0.470 207 K N 1.267 121.593 120.400 -0.124 0.000 2.063 207 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 207 K C 2.127 178.641 176.600 -0.142 0.000 1.048 207 K CA 1.926 58.148 56.287 -0.107 0.000 0.928 207 K CB -0.362 32.093 32.500 -0.076 0.000 0.713 207 K HN 0.672 nan 8.250 nan 0.000 0.442 208 S N 0.580 116.166 115.700 -0.190 0.000 2.507 208 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 208 S C 1.249 175.715 174.600 -0.223 0.000 0.988 208 S CA 0.794 58.887 58.200 -0.179 0.000 0.944 208 S CB 0.112 63.217 63.200 -0.160 0.000 0.762 208 S HN 0.091 nan 8.310 nan 0.000 0.526 209 K N 0.844 121.064 120.400 -0.300 0.000 2.413 209 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 209 K C -0.074 176.431 176.600 -0.158 0.000 1.041 209 K CA 0.444 56.576 56.287 -0.258 0.000 1.082 209 K CB -0.201 32.061 32.500 -0.397 0.000 0.871 209 K HN 0.350 nan 8.250 nan 0.000 0.535 210 D N 1.206 121.526 120.400 -0.133 0.000 2.751 210 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 210 D C -0.915 175.340 176.300 -0.075 0.000 1.149 210 D CA 0.448 54.394 54.000 -0.090 0.000 0.682 210 D CB -1.387 39.371 40.800 -0.070 0.000 1.068 210 D HN 0.304 nan 8.370 nan 0.000 0.429 211 I N 0.088 120.605 120.570 -0.088 0.000 2.359 211 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 211 I C 0.626 176.726 176.117 -0.028 0.000 0.987 211 I CA -1.182 60.088 61.300 -0.050 0.000 1.225 211 I CB 1.775 39.742 38.000 -0.055 0.000 1.366 211 I HN -0.212 nan 8.210 nan 0.000 0.466 212 V N 7.148 127.059 119.914 -0.004 0.000 2.488 212 V HA 0.144 4.264 4.120 -0.000 0.000 0.277 212 V C 0.119 176.233 176.094 0.033 0.000 1.046 212 V CA -0.406 61.899 62.300 0.008 0.000 0.986 212 V CB 1.387 33.219 31.823 0.014 0.000 0.989 212 V HN 0.466 nan 8.190 nan 0.000 0.475 213 L N 6.585 127.827 121.223 0.031 0.000 2.278 213 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 213 L C -0.418 176.488 176.870 0.061 0.000 1.072 213 L CA -0.114 54.757 54.840 0.052 0.000 0.819 213 L CB 1.161 43.240 42.059 0.034 0.000 1.176 213 L HN 0.444 nan 8.230 nan 0.000 0.435 214 V N 5.480 125.451 119.914 0.096 0.000 2.370 214 V HA 0.479 4.598 4.120 -0.000 0.000 0.279 214 V C 0.514 176.682 176.094 0.122 0.000 1.029 214 V CA -0.532 61.840 62.300 0.120 0.000 0.870 214 V CB 1.263 33.191 31.823 0.175 0.000 0.984 214 V HN 0.875 nan 8.190 nan 0.000 0.451 215 A N 6.029 128.908 122.820 0.098 0.000 2.309 215 A HA 0.689 5.009 4.320 -0.000 0.000 0.290 215 A C -0.610 177.075 177.584 0.168 0.000 1.206 215 A CA -0.332 51.755 52.037 0.083 0.000 0.850 215 A CB 0.041 19.085 19.000 0.073 0.000 1.118 215 A HN 0.936 nan 8.150 nan 0.000 0.523 216 Y N 0.572 120.955 120.300 0.138 0.000 2.496 216 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 216 Y C 0.503 176.479 175.900 0.127 0.000 1.140 216 Y CA -1.537 56.634 58.100 0.119 0.000 1.166 216 Y CB 0.739 39.279 38.460 0.133 0.000 1.249 216 Y HN 0.792 nan 8.280 nan 0.000 0.479 217 S N -0.212 115.728 115.700 0.400 0.000 3.682 217 S HA -0.226 4.244 4.470 -0.000 0.000 0.354 217 S C 0.915 175.620 174.600 0.174 0.000 1.034 217 S CA 0.685 59.012 58.200 0.212 0.000 1.084 217 S CB -1.697 61.669 63.200 0.277 0.000 0.903 217 S HN 1.221 nan 8.310 nan 0.000 0.470 218 A N -0.167 122.747 122.820 0.156 0.000 2.119 218 A HA 0.253 4.573 4.320 -0.000 0.000 0.216 218 A C 1.511 179.148 177.584 0.089 0.000 1.152 218 A CA 0.933 53.072 52.037 0.169 0.000 0.708 218 A CB -0.152 18.931 19.000 0.137 0.000 0.805 218 A HN 0.640 nan 8.150 nan 0.000 0.460 219 L N -1.485 119.738 121.223 0.000 0.000 2.628 219 L HA 0.311 4.651 4.340 -0.000 0.000 0.229 219 L C 1.363 178.117 176.870 -0.192 0.000 1.137 219 L CA 0.503 55.301 54.840 -0.069 0.000 0.909 219 L CB 0.081 42.111 42.059 -0.049 0.000 1.137 219 L HN 0.502 nan 8.230 nan 0.000 0.470 220 G N 0.265 108.884 108.800 -0.301 0.000 2.148 220 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.203 220 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.203 220 G C 0.225 174.582 174.900 -0.906 0.000 0.993 220 G CA 0.356 45.064 45.100 -0.654 0.000 0.661 220 G HN 0.682 nan 8.290 nan 0.000 0.518 221 S N -2.166 113.235 115.700 -0.499 0.000 3.960 221 S HA -0.094 4.376 4.470 -0.000 0.000 0.671 221 S C 0.723 175.081 174.600 -0.404 0.000 1.405 221 S CA 1.343 59.253 58.200 -0.483 0.000 1.519 221 S CB -1.305 61.530 63.200 -0.608 0.000 0.362 221 S HN 2.220 nan 8.310 nan 0.000 1.244 222 H N 0.908 119.901 119.070 -0.127 0.000 2.524 222 H HA 0.382 4.938 4.556 -0.000 0.000 0.282 222 H C 1.384 176.665 175.328 -0.079 0.000 1.016 222 H CA 0.863 56.852 56.048 -0.098 0.000 1.270 222 H CB -0.387 29.358 29.762 -0.028 0.000 1.394 222 H HN 0.831 nan 8.280 nan 0.000 0.568 223 R N 0.106 120.557 120.500 -0.081 0.000 3.758 223 R HA -0.225 4.115 4.340 -0.000 0.000 0.299 223 R C -0.398 176.038 176.300 0.228 0.000 1.182 223 R CA 0.948 57.065 56.100 0.029 0.000 0.809 223 R CB -2.057 28.210 30.300 -0.055 0.000 1.249 223 R HN 0.736 nan 8.270 nan 0.000 0.497 224 E N 1.982 122.508 120.200 0.543 0.000 2.324 224 E HA 0.032 4.382 4.350 -0.000 0.000 0.271 224 E C -0.437 176.357 176.600 0.324 0.000 1.028 224 E CA 0.052 56.665 56.400 0.354 0.000 0.890 224 E CB 0.599 30.432 29.700 0.221 0.000 1.004 224 E HN 0.140 nan 8.360 nan 0.000 0.431 225 E N 5.334 125.628 120.200 0.158 0.000 2.249 225 E HA 0.153 4.503 4.350 -0.000 0.000 0.280 225 E C -1.766 174.785 176.600 -0.081 0.000 1.016 225 E CA -1.755 54.673 56.400 0.047 0.000 0.830 225 E CB 1.276 30.981 29.700 0.008 0.000 1.081 225 E HN 0.489 nan 8.360 nan 0.000 0.395 226 P HA 0.117 nan 4.420 nan 0.000 0.290 226 P C -0.018 177.107 177.300 -0.292 0.000 1.519 226 P CA -0.151 62.778 63.100 -0.285 0.000 1.189 226 P CB 0.109 31.593 31.700 -0.358 0.000 1.569 227 W N 0.412 121.742 121.300 0.051 0.000 2.388 227 W HA -0.017 4.643 4.660 -0.000 0.000 0.294 227 W C 0.739 177.325 176.519 0.113 0.000 1.212 227 W CA 0.454 57.851 57.345 0.087 0.000 1.271 227 W CB -0.366 29.177 29.460 0.139 0.000 1.126 227 W HN -0.275 nan 8.180 nan 0.000 0.535 228 V N 1.107 121.206 119.914 0.308 0.000 2.604 228 V HA 0.100 4.220 4.120 -0.000 0.000 0.305 228 V C -0.420 175.763 176.094 0.149 0.000 1.043 228 V CA -1.128 61.308 62.300 0.227 0.000 0.888 228 V CB 1.643 33.584 31.823 0.196 0.000 0.995 228 V HN -0.207 nan 8.190 nan 0.000 0.429 229 D N 6.830 127.312 120.400 0.137 0.000 2.382 229 D HA 0.126 4.766 4.640 -0.000 0.000 0.259 229 D C -1.238 175.123 176.300 0.101 0.000 1.224 229 D CA -1.544 52.513 54.000 0.095 0.000 0.894 229 D CB 1.929 42.779 40.800 0.083 0.000 1.127 229 D HN 0.281 nan 8.370 nan 0.000 0.487 230 P HA -0.098 nan 4.420 nan 0.000 0.223 230 P C 0.466 177.804 177.300 0.063 0.000 1.151 230 P CA 0.782 63.919 63.100 0.063 0.000 0.787 230 P CB 0.237 31.961 31.700 0.040 0.000 0.788 231 N N 0.204 118.938 118.700 0.057 0.000 2.512 231 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 231 N C 0.668 176.222 175.510 0.074 0.000 1.073 231 N CA -0.030 53.052 53.050 0.053 0.000 0.911 231 N CB -0.191 38.318 38.487 0.036 0.000 0.964 231 N HN 0.223 nan 8.380 nan 0.000 0.447 232 S N 1.505 117.273 115.700 0.113 0.000 2.563 232 S HA 0.139 4.609 4.470 -0.000 0.000 0.284 232 S C -2.424 172.296 174.600 0.200 0.000 1.331 232 S CA -1.352 56.943 58.200 0.158 0.000 1.047 232 S CB 0.533 63.903 63.200 0.284 0.000 0.859 232 S HN -0.063 nan 8.310 nan 0.000 0.514 233 P HA 0.179 nan 4.420 nan 0.000 0.269 233 P C -0.877 176.633 177.300 0.349 0.000 1.209 233 P CA -0.533 62.709 63.100 0.237 0.000 0.776 233 P CB 0.301 32.133 31.700 0.220 0.000 0.876 234 V N 4.610 124.659 119.914 0.225 0.000 2.387 234 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 234 V C 1.789 177.957 176.094 0.124 0.000 1.054 234 V CA 0.017 62.394 62.300 0.128 0.000 0.967 234 V CB 0.163 32.017 31.823 0.051 0.000 1.036 234 V HN 0.565 nan 8.190 nan 0.000 0.481 235 L N 5.797 127.049 121.223 0.048 0.000 2.013 235 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 235 L C 1.896 178.656 176.870 -0.183 0.000 1.073 235 L CA 2.108 56.812 54.840 -0.227 0.000 0.753 235 L CB -0.255 41.623 42.059 -0.301 0.000 0.890 235 L HN 0.606 nan 8.230 nan 0.000 0.432 236 L N -0.746 120.410 121.223 -0.111 0.000 2.551 236 L HA -0.103 4.237 4.340 -0.000 0.000 0.228 236 L C 1.873 178.722 176.870 -0.036 0.000 1.153 236 L CA 0.616 55.410 54.840 -0.076 0.000 0.851 236 L CB -0.539 41.483 42.059 -0.061 0.000 0.959 236 L HN 0.414 nan 8.230 nan 0.000 0.451 237 E N -0.762 119.433 120.200 -0.008 0.000 2.479 237 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 237 E C 0.433 177.059 176.600 0.042 0.000 1.049 237 E CA -0.291 56.122 56.400 0.021 0.000 0.870 237 E CB 0.199 29.922 29.700 0.038 0.000 0.944 237 E HN 0.319 nan 8.360 nan 0.000 0.492 238 D N 1.948 122.372 120.400 0.041 0.000 2.533 238 D HA -0.056 4.584 4.640 -0.000 0.000 0.236 238 D C -1.351 174.980 176.300 0.051 0.000 1.137 238 D CA -1.254 52.798 54.000 0.087 0.000 0.867 238 D CB 1.254 42.086 40.800 0.054 0.000 1.170 238 D HN -0.052 nan 8.370 nan 0.000 0.474 239 P HA -0.162 nan 4.420 nan 0.000 0.215 239 P C 1.748 179.066 177.300 0.030 0.000 1.157 239 P CA 0.587 63.710 63.100 0.039 0.000 0.868 239 P CB 0.226 31.950 31.700 0.039 0.000 0.788 240 V N 0.433 120.369 119.914 0.037 0.000 2.287 240 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 240 V C 2.846 178.949 176.094 0.015 0.000 1.053 240 V CA 1.632 63.948 62.300 0.026 0.000 1.027 240 V CB -1.294 30.545 31.823 0.028 0.000 0.646 240 V HN 0.010 nan 8.190 nan 0.000 0.447 241 L N -0.818 120.406 121.223 0.001 0.000 2.012 241 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 241 L C 2.674 179.545 176.870 0.002 0.000 1.073 241 L CA 1.810 56.642 54.840 -0.013 0.000 0.748 241 L CB -0.868 41.164 42.059 -0.045 0.000 0.891 241 L HN 0.400 nan 8.230 nan 0.000 0.431 242 C N -0.251 119.051 119.300 0.004 0.000 2.413 242 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 242 C C 3.151 178.146 174.990 0.009 0.000 1.265 242 C CA 0.668 59.688 59.018 0.004 0.000 1.752 242 C CB -1.133 26.611 27.740 0.007 0.000 1.998 242 C HN 0.626 nan 8.230 nan 0.000 0.489 243 A N 0.420 123.249 122.820 0.015 0.000 1.873 243 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 243 A C 2.123 179.722 177.584 0.026 0.000 1.186 243 A CA 1.449 53.495 52.037 0.016 0.000 0.616 243 A CB -0.645 18.365 19.000 0.017 0.000 0.823 243 A HN 0.585 nan 8.150 nan 0.000 0.442 244 L N -0.657 120.595 121.223 0.047 0.000 2.012 244 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 244 L C 3.145 180.080 176.870 0.109 0.000 1.073 244 L CA 1.146 56.048 54.840 0.104 0.000 0.748 244 L CB -0.644 41.486 42.059 0.119 0.000 0.891 244 L HN 0.450 nan 8.230 nan 0.000 0.431 245 A N 0.107 122.953 122.820 0.043 0.000 1.892 245 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 245 A C 2.393 179.972 177.584 -0.008 0.000 1.188 245 A CA 2.367 54.402 52.037 -0.003 0.000 0.631 245 A CB -0.575 18.413 19.000 -0.019 0.000 0.822 245 A HN 0.358 nan 8.150 nan 0.000 0.447 246 K N -0.308 120.091 120.400 -0.003 0.000 2.057 246 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 246 K C 2.228 178.812 176.600 -0.026 0.000 1.049 246 K CA 1.837 58.115 56.287 -0.015 0.000 0.931 246 K CB -0.191 32.303 32.500 -0.011 0.000 0.714 246 K HN 0.487 nan 8.250 nan 0.000 0.440 247 K N -0.251 120.132 120.400 -0.028 0.000 2.032 247 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 247 K C 1.703 178.217 176.600 -0.145 0.000 1.048 247 K CA 1.564 57.799 56.287 -0.088 0.000 0.927 247 K CB -0.100 32.337 32.500 -0.104 0.000 0.712 247 K HN 0.352 nan 8.250 nan 0.000 0.441 248 H N 0.656 119.676 119.070 -0.083 0.000 2.547 248 H HA 0.072 4.628 4.556 -0.000 0.000 0.266 248 H C -0.051 175.171 175.328 -0.178 0.000 0.988 248 H CA 0.562 56.526 56.048 -0.139 0.000 1.147 248 H CB 0.498 30.113 29.762 -0.245 0.000 1.365 248 H HN 0.167 nan 8.280 nan 0.000 0.589 249 K N 0.801 121.176 120.400 -0.041 0.000 3.071 249 K HA -0.180 4.140 4.320 -0.000 0.000 0.265 249 K C 0.310 176.842 176.600 -0.114 0.000 1.060 249 K CA 0.462 56.712 56.287 -0.062 0.000 0.767 249 K CB -0.728 31.744 32.500 -0.046 0.000 1.241 249 K HN 0.378 nan 8.250 nan 0.000 0.486 250 R N -0.407 119.997 120.500 -0.160 0.000 3.412 250 R HA 0.476 4.816 4.340 -0.000 0.000 0.216 250 R C 0.766 176.993 176.300 -0.122 0.000 1.677 250 R CA 0.069 56.030 56.100 -0.231 0.000 0.931 250 R CB 0.049 30.020 30.300 -0.548 0.000 2.019 250 R HN 0.302 nan 8.270 nan 0.000 0.537 251 T N -2.158 112.333 114.554 -0.104 0.000 2.896 251 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 251 T C -2.384 172.299 174.700 -0.028 0.000 1.108 251 T CA -1.799 60.274 62.100 -0.045 0.000 1.004 251 T CB 2.589 71.445 68.868 -0.020 0.000 1.159 251 T HN 0.017 nan 8.240 nan 0.000 0.499 252 P HA -0.082 nan 4.420 nan 0.000 0.216 252 P C 1.716 179.014 177.300 -0.004 0.000 1.153 252 P CA 1.767 64.859 63.100 -0.014 0.000 0.858 252 P CB -0.219 31.468 31.700 -0.023 0.000 0.789 253 A N -0.709 122.113 122.820 0.002 0.000 1.883 253 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 253 A C 2.239 179.855 177.584 0.053 0.000 1.186 253 A CA 1.562 53.611 52.037 0.020 0.000 0.624 253 A CB -1.685 17.331 19.000 0.027 0.000 0.822 253 A HN 0.119 nan 8.150 nan 0.000 0.444 254 L N -0.305 120.957 121.223 0.066 0.000 2.046 254 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 254 L C 2.453 179.467 176.870 0.240 0.000 1.077 254 L CA 0.893 55.823 54.840 0.149 0.000 0.747 254 L CB -0.457 41.673 42.059 0.120 0.000 0.896 254 L HN 0.346 nan 8.230 nan 0.000 0.432 255 I N 0.150 120.814 120.570 0.157 0.000 2.163 255 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 255 I C 2.843 179.038 176.117 0.130 0.000 1.085 255 I CA 1.728 63.124 61.300 0.161 0.000 1.347 255 I CB -1.577 36.464 38.000 0.068 0.000 1.044 255 I HN 0.206 nan 8.210 nan 0.000 0.408 256 A N 0.887 123.756 122.820 0.082 0.000 1.933 256 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 256 A C 2.420 180.092 177.584 0.147 0.000 1.175 256 A CA 1.372 53.464 52.037 0.092 0.000 0.628 256 A CB -0.743 18.281 19.000 0.040 0.000 0.814 256 A HN 0.417 nan 8.150 nan 0.000 0.444 257 L N -1.664 119.614 121.223 0.093 0.000 2.044 257 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 257 L C 2.708 179.573 176.870 -0.009 0.000 1.075 257 L CA 1.415 56.281 54.840 0.043 0.000 0.747 257 L CB -0.434 41.624 42.059 -0.002 0.000 0.903 257 L HN 0.305 nan 8.230 nan 0.000 0.435 258 R N -0.167 120.316 120.500 -0.029 0.000 2.105 258 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 258 R C 2.271 178.543 176.300 -0.046 0.000 1.135 258 R CA 1.547 57.550 56.100 -0.161 0.000 0.967 258 R CB -0.900 29.202 30.300 -0.330 0.000 0.861 258 R HN 0.332 nan 8.270 nan 0.000 0.442 259 Y N 0.962 121.223 120.300 -0.064 0.000 2.114 259 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 259 Y C 1.880 177.758 175.900 -0.037 0.000 1.165 259 Y CA 2.138 60.216 58.100 -0.036 0.000 1.148 259 Y CB -0.293 38.165 38.460 -0.004 0.000 0.972 259 Y HN 0.141 nan 8.280 nan 0.000 0.504 260 Q N 0.260 119.981 119.800 -0.132 0.000 2.050 260 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 260 Q C 2.543 178.434 176.000 -0.181 0.000 0.980 260 Q CA 1.810 57.482 55.803 -0.218 0.000 0.840 260 Q CB -0.731 27.980 28.738 -0.046 0.000 0.898 260 Q HN 0.568 nan 8.270 nan 0.000 0.424 261 L N 0.561 121.708 121.223 -0.127 0.000 2.079 261 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 261 L C 2.344 179.147 176.870 -0.111 0.000 1.081 261 L CA 1.303 56.083 54.840 -0.100 0.000 0.752 261 L CB -0.408 41.582 42.059 -0.115 0.000 0.896 261 L HN 0.302 nan 8.230 nan 0.000 0.433 262 Q N -0.069 119.645 119.800 -0.144 0.000 2.472 262 Q HA -0.088 4.252 4.340 -0.000 0.000 0.208 262 Q C 1.482 177.392 176.000 -0.149 0.000 0.958 262 Q CA 0.427 56.156 55.803 -0.124 0.000 0.932 262 Q CB 0.224 28.902 28.738 -0.099 0.000 1.007 262 Q HN 0.577 nan 8.270 nan 0.000 0.508 263 R N -1.420 118.946 120.500 -0.223 0.000 2.468 263 R HA 0.266 4.606 4.340 -0.000 0.000 0.280 263 R C 0.662 176.874 176.300 -0.148 0.000 0.963 263 R CA 0.541 56.511 56.100 -0.218 0.000 1.083 263 R CB 0.336 30.421 30.300 -0.357 0.000 1.200 263 R HN 0.077 nan 8.270 nan 0.000 0.541 264 G N 0.976 109.710 108.800 -0.111 0.000 2.137 264 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 264 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 264 G C -0.162 174.704 174.900 -0.058 0.000 1.002 264 G CA 0.101 45.161 45.100 -0.068 0.000 0.702 264 G HN 0.184 nan 8.290 nan 0.000 0.515 265 V N 0.504 120.373 119.914 -0.075 0.000 2.472 265 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 265 V C 0.920 177.009 176.094 -0.007 0.000 1.037 265 V CA -0.814 61.459 62.300 -0.044 0.000 0.908 265 V CB 1.917 33.699 31.823 -0.069 0.000 0.985 265 V HN 0.215 nan 8.190 nan 0.000 0.454 266 V N 5.698 125.630 119.914 0.030 0.000 2.530 266 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 266 V C 0.105 176.235 176.094 0.059 0.000 1.048 266 V CA 0.015 62.352 62.300 0.062 0.000 0.997 266 V CB 1.573 33.456 31.823 0.099 0.000 0.987 266 V HN 0.599 nan 8.190 nan 0.000 0.477 267 V N 7.315 127.259 119.914 0.049 0.000 2.555 267 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 267 V C -0.269 175.855 176.094 0.050 0.000 1.038 267 V CA -0.495 61.836 62.300 0.051 0.000 0.887 267 V CB 1.816 33.660 31.823 0.035 0.000 0.991 267 V HN 0.734 nan 8.190 nan 0.000 0.434 268 L N 5.432 126.695 121.223 0.068 0.000 2.387 268 L HA 0.926 5.266 4.340 -0.000 0.000 0.266 268 L C 0.025 176.948 176.870 0.088 0.000 1.059 268 L CA -0.544 54.330 54.840 0.057 0.000 0.801 268 L CB 1.744 43.839 42.059 0.060 0.000 1.223 268 L HN 0.770 nan 8.230 nan 0.000 0.456 269 A N 1.991 124.861 122.820 0.084 0.000 2.456 269 A HA 0.481 4.801 4.320 -0.000 0.000 0.288 269 A C -1.250 176.271 177.584 -0.105 0.000 1.042 269 A CA -0.652 51.425 52.037 0.067 0.000 0.738 269 A CB 1.607 20.737 19.000 0.216 0.000 1.266 269 A HN 0.489 nan 8.150 nan 0.000 0.407 270 K N 1.451 121.747 120.400 -0.174 0.000 2.159 270 K HA 0.753 5.073 4.320 -0.000 0.000 0.266 270 K C -0.938 175.553 176.600 -0.180 0.000 0.975 270 K CA 0.006 56.072 56.287 -0.368 0.000 0.865 270 K CB 1.495 33.800 32.500 -0.324 0.000 1.087 270 K HN 0.933 nan 8.250 nan 0.000 0.446 271 S N 3.777 119.417 115.700 -0.099 0.000 2.548 271 S HA 0.414 4.884 4.470 -0.000 0.000 0.278 271 S C -1.227 173.640 174.600 0.445 0.000 1.150 271 S CA -0.530 57.746 58.200 0.127 0.000 0.907 271 S CB 0.517 63.828 63.200 0.185 0.000 1.108 271 S HN 0.505 nan 8.310 nan 0.000 0.459 272 Y N 2.451 122.779 120.300 0.046 0.000 2.531 272 Y HA 0.415 4.965 4.550 -0.000 0.000 0.249 272 Y C 0.678 176.608 175.900 0.049 0.000 1.168 272 Y CA -0.852 57.287 58.100 0.066 0.000 1.226 272 Y CB -0.106 38.356 38.460 0.003 0.000 1.177 272 Y HN 0.703 nan 8.280 nan 0.000 0.527 273 N N 0.917 119.736 118.700 0.198 0.000 2.426 273 N HA 0.056 4.796 4.740 -0.000 0.000 0.275 273 N C 1.169 176.739 175.510 0.100 0.000 1.019 273 N CA 0.027 53.147 53.050 0.117 0.000 0.941 273 N CB 0.923 39.463 38.487 0.089 0.000 1.123 273 N HN 0.217 nan 8.380 nan 0.000 0.486 274 E N 2.436 122.674 120.200 0.063 0.000 2.097 274 E HA -0.350 4.000 4.350 -0.000 0.000 0.196 274 E C 1.301 177.937 176.600 0.061 0.000 1.000 274 E CA 1.424 57.851 56.400 0.046 0.000 0.804 274 E CB 0.115 29.828 29.700 0.022 0.000 0.740 274 E HN 0.798 nan 8.360 nan 0.000 0.454 275 Q N 0.010 119.845 119.800 0.058 0.000 2.079 275 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 275 Q C 2.207 178.255 176.000 0.079 0.000 0.974 275 Q CA 1.319 57.157 55.803 0.058 0.000 0.840 275 Q CB 0.085 28.850 28.738 0.044 0.000 0.898 275 Q HN 0.208 nan 8.270 nan 0.000 0.430 276 R N -0.160 120.395 120.500 0.092 0.000 2.115 276 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 276 R C 2.271 178.674 176.300 0.172 0.000 1.100 276 R CA 0.922 57.089 56.100 0.111 0.000 0.980 276 R CB -0.107 30.252 30.300 0.098 0.000 0.875 276 R HN 0.349 nan 8.270 nan 0.000 0.445 277 I N 0.699 121.382 120.570 0.189 0.000 2.142 277 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 277 I C 2.373 178.668 176.117 0.297 0.000 1.078 277 I CA 1.508 62.972 61.300 0.274 0.000 1.343 277 I CB -0.177 37.920 38.000 0.162 0.000 1.046 277 I HN 0.139 nan 8.210 nan 0.000 0.405 278 R N 0.132 120.737 120.500 0.176 0.000 2.096 278 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 278 R C 2.265 178.638 176.300 0.121 0.000 1.127 278 R CA 1.330 57.512 56.100 0.135 0.000 0.968 278 R CB -0.429 29.922 30.300 0.085 0.000 0.861 278 R HN 0.480 nan 8.270 nan 0.000 0.440 279 Q N 0.998 120.867 119.800 0.115 0.000 2.061 279 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 279 Q C 1.436 177.497 176.000 0.101 0.000 0.984 279 Q CA 1.603 57.462 55.803 0.093 0.000 0.846 279 Q CB -0.001 28.785 28.738 0.080 0.000 0.902 279 Q HN 0.268 nan 8.270 nan 0.000 0.421 280 N N -0.052 118.735 118.700 0.146 0.000 2.205 280 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 280 N C 1.574 177.080 175.510 -0.006 0.000 1.015 280 N CA 1.182 54.312 53.050 0.133 0.000 0.862 280 N CB -0.169 38.502 38.487 0.306 0.000 0.986 280 N HN 0.131 nan 8.380 nan 0.000 0.429 281 V N 1.109 121.002 119.914 -0.036 0.000 3.305 281 V HA -0.098 4.022 4.120 -0.000 0.000 0.269 281 V C 1.825 177.931 176.094 0.020 0.000 1.157 281 V CA 0.918 63.148 62.300 -0.116 0.000 1.157 281 V CB -0.556 31.212 31.823 -0.092 0.000 0.772 281 V HN 0.315 nan 8.190 nan 0.000 0.498 282 Q N -0.677 119.150 119.800 0.044 0.000 2.472 282 Q HA -0.034 4.306 4.340 -0.000 0.000 0.208 282 Q C 2.217 178.294 176.000 0.129 0.000 0.958 282 Q CA 0.558 56.431 55.803 0.116 0.000 0.932 282 Q CB 0.013 28.825 28.738 0.124 0.000 1.007 282 Q HN 0.547 nan 8.270 nan 0.000 0.508 283 V N 0.036 119.896 119.914 -0.090 0.000 2.828 283 V HA -0.212 3.908 4.120 -0.000 0.000 0.260 283 V C 0.963 176.753 176.094 -0.507 0.000 1.101 283 V CA 1.518 63.639 62.300 -0.297 0.000 1.123 283 V CB -0.308 31.204 31.823 -0.519 0.000 0.704 283 V HN 0.312 nan 8.190 nan 0.000 0.493 284 F N 0.108 120.024 119.950 -0.057 0.000 2.797 284 F HA 0.220 4.747 4.527 -0.000 0.000 0.302 284 F C 2.095 177.880 175.800 -0.025 0.000 1.130 284 F CA 0.357 58.316 58.000 -0.068 0.000 1.387 284 F CB -0.134 38.847 39.000 -0.031 0.000 1.107 284 F HN 0.277 nan 8.300 nan 0.000 0.577 285 E N -0.278 120.030 120.200 0.181 0.000 2.452 285 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 285 E C -0.084 176.688 176.600 0.287 0.000 1.022 285 E CA 0.216 56.754 56.400 0.230 0.000 0.890 285 E CB 0.302 30.152 29.700 0.250 0.000 0.918 285 E HN 0.379 nan 8.360 nan 0.000 0.496 286 F N -0.680 119.284 119.950 0.024 0.000 2.726 286 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 286 F C -1.370 174.423 175.800 -0.013 0.000 1.140 286 F CA -1.294 56.715 58.000 0.015 0.000 0.964 286 F CB 0.984 39.984 39.000 0.000 0.000 1.399 286 F HN -0.368 nan 8.300 nan 0.000 0.491 287 Q N 0.871 120.637 119.800 -0.057 0.000 2.501 287 Q HA 0.685 5.025 4.340 -0.000 0.000 0.288 287 Q C -1.798 174.211 176.000 0.015 0.000 1.051 287 Q CA -1.084 54.622 55.803 -0.161 0.000 0.788 287 Q CB 3.350 32.061 28.738 -0.046 0.000 1.469 287 Q HN 0.673 nan 8.270 nan 0.000 0.416 288 L N 1.133 122.348 121.223 -0.014 0.000 2.325 288 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 288 L C 0.475 177.411 176.870 0.109 0.000 1.023 288 L CA -0.800 54.097 54.840 0.094 0.000 0.811 288 L CB 1.787 43.891 42.059 0.075 0.000 1.249 288 L HN 0.774 nan 8.230 nan 0.000 0.431 289 T N -2.228 112.417 114.554 0.152 0.000 2.828 289 T HA 0.070 4.420 4.350 -0.000 0.000 0.290 289 T C 1.286 176.037 174.700 0.086 0.000 1.019 289 T CA -0.157 62.006 62.100 0.104 0.000 1.031 289 T CB 1.229 70.159 68.868 0.103 0.000 1.001 289 T HN 0.731 nan 8.240 nan 0.000 0.531 290 S N 0.254 115.992 115.700 0.062 0.000 2.382 290 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 290 S C 1.674 176.311 174.600 0.060 0.000 1.027 290 S CA 1.105 59.337 58.200 0.054 0.000 0.991 290 S CB -0.734 62.489 63.200 0.037 0.000 0.823 290 S HN 0.812 nan 8.310 nan 0.000 0.469 291 E N 1.328 121.563 120.200 0.059 0.000 2.077 291 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 291 E C 2.254 178.895 176.600 0.068 0.000 0.989 291 E CA 1.384 57.817 56.400 0.055 0.000 0.800 291 E CB -0.171 29.557 29.700 0.047 0.000 0.746 291 E HN 0.728 nan 8.360 nan 0.000 0.452 292 E N 0.193 120.448 120.200 0.092 0.000 2.077 292 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 292 E C 2.134 178.799 176.600 0.107 0.000 0.989 292 E CA 0.912 57.379 56.400 0.111 0.000 0.800 292 E CB -0.001 29.803 29.700 0.173 0.000 0.746 292 E HN 0.191 nan 8.360 nan 0.000 0.452 293 M N 0.936 120.612 119.600 0.127 0.000 2.080 293 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 293 M C 2.018 178.408 176.300 0.150 0.000 1.068 293 M CA 1.674 57.081 55.300 0.178 0.000 1.109 293 M CB -0.813 31.875 32.600 0.147 0.000 1.342 293 M HN 0.008 nan 8.290 nan 0.000 0.405 294 K N 0.046 120.502 120.400 0.094 0.000 2.097 294 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 294 K C 2.096 178.723 176.600 0.045 0.000 1.049 294 K CA 1.429 57.757 56.287 0.067 0.000 0.933 294 K CB -0.303 32.225 32.500 0.047 0.000 0.717 294 K HN 0.319 nan 8.250 nan 0.000 0.442 295 A N 1.327 124.170 122.820 0.038 0.000 1.972 295 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 295 A C 2.059 179.633 177.584 -0.017 0.000 1.169 295 A CA 1.237 53.285 52.037 0.018 0.000 0.635 295 A CB -0.522 18.494 19.000 0.027 0.000 0.810 295 A HN 0.182 nan 8.150 nan 0.000 0.446 296 I N -0.491 120.045 120.570 -0.058 0.000 2.406 296 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 296 I C 1.614 177.597 176.117 -0.222 0.000 1.122 296 I CA 0.983 62.145 61.300 -0.230 0.000 1.431 296 I CB -0.520 37.186 38.000 -0.490 0.000 1.087 296 I HN 0.175 nan 8.210 nan 0.000 0.424 297 D N 1.469 121.842 120.400 -0.046 0.000 2.158 297 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 297 D C 2.170 178.476 176.300 0.010 0.000 0.995 297 D CA 1.633 55.662 54.000 0.048 0.000 0.846 297 D CB -0.492 40.364 40.800 0.094 0.000 0.941 297 D HN 0.412 nan 8.370 nan 0.000 0.456 298 G N 0.234 109.035 108.800 0.002 0.000 2.559 298 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 298 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 298 G C 1.541 176.450 174.900 0.015 0.000 1.126 298 G CA 0.031 45.135 45.100 0.006 0.000 0.778 298 G HN 0.287 nan 8.290 nan 0.000 0.543 299 L N -0.003 121.237 121.223 0.028 0.000 2.554 299 L HA 0.126 4.466 4.340 -0.000 0.000 0.226 299 L C 0.997 177.943 176.870 0.128 0.000 1.137 299 L CA -0.452 54.454 54.840 0.110 0.000 0.863 299 L CB -0.425 41.747 42.059 0.189 0.000 0.985 299 L HN 0.056 nan 8.230 nan 0.000 0.451 300 N N 2.020 120.756 118.700 0.060 0.000 2.447 300 N HA -0.071 4.669 4.740 -0.000 0.000 0.263 300 N C 0.851 176.360 175.510 -0.002 0.000 1.226 300 N CA 0.325 53.401 53.050 0.043 0.000 0.906 300 N CB 0.427 38.901 38.487 -0.022 0.000 1.060 300 N HN 0.234 nan 8.380 nan 0.000 0.468 301 R N 2.144 122.646 120.500 0.004 0.000 2.590 301 R HA 0.168 4.508 4.340 -0.000 0.000 0.410 301 R C 0.056 176.359 176.300 0.006 0.000 1.010 301 R CA -0.404 55.661 56.100 -0.058 0.000 1.155 301 R CB -0.745 29.433 30.300 -0.204 0.000 1.455 301 R HN 0.588 nan 8.270 nan 0.000 0.567 302 N N 0.467 119.216 118.700 0.082 0.000 2.721 302 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 302 N C -1.327 174.359 175.510 0.293 0.000 1.072 302 N CA 0.768 53.970 53.050 0.252 0.000 0.710 302 N CB -0.865 37.696 38.487 0.123 0.000 0.993 302 N HN 0.250 nan 8.380 nan 0.000 0.547 303 V N 1.532 121.585 119.914 0.231 0.000 2.320 303 V HA 0.207 4.327 4.120 -0.000 0.000 0.265 303 V C 0.887 176.825 176.094 -0.260 0.000 1.048 303 V CA -0.438 61.826 62.300 -0.060 0.000 0.865 303 V CB 0.783 32.508 31.823 -0.164 0.000 1.043 303 V HN 0.274 nan 8.190 nan 0.000 0.474 304 R N 3.710 123.920 120.500 -0.484 0.000 2.196 304 R HA 0.232 4.572 4.340 -0.000 0.000 0.340 304 R C 0.203 176.312 176.300 -0.318 0.000 1.043 304 R CA -0.289 55.377 56.100 -0.723 0.000 0.883 304 R CB 0.469 30.219 30.300 -0.917 0.000 1.078 304 R HN 0.641 nan 8.270 nan 0.000 0.462 305 Y N 2.765 123.019 120.300 -0.076 0.000 2.263 305 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 305 Y C 0.942 176.856 175.900 0.022 0.000 1.130 305 Y CA 0.797 58.890 58.100 -0.011 0.000 1.179 305 Y CB 0.420 38.864 38.460 -0.026 0.000 0.998 305 Y HN 0.337 nan 8.280 nan 0.000 0.532 306 L N 1.851 123.186 121.223 0.185 0.000 2.356 306 L HA 0.168 4.508 4.340 -0.000 0.000 0.264 306 L C 1.032 178.035 176.870 0.222 0.000 1.029 306 L CA 0.152 55.136 54.840 0.239 0.000 0.897 306 L CB 0.678 42.921 42.059 0.307 0.000 1.256 306 L HN 0.276 nan 8.230 nan 0.000 0.444 307 T N 0.421 115.146 114.554 0.285 0.000 3.014 307 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 307 T C 1.330 176.468 174.700 0.731 0.000 1.078 307 T CA 0.087 62.454 62.100 0.445 0.000 1.135 307 T CB -0.044 69.042 68.868 0.362 0.000 0.895 307 T HN 0.557 nan 8.240 nan 0.000 0.480 308 L N 2.055 123.619 121.223 0.568 0.000 3.737 308 L HA -0.204 4.136 4.340 -0.000 0.000 0.418 308 L C 0.762 177.951 176.870 0.531 0.000 1.216 308 L CA 0.595 55.763 54.840 0.547 0.000 0.915 308 L CB -1.879 40.470 42.059 0.484 0.000 1.834 308 L HN 0.524 nan 8.230 nan 0.000 0.943 309 D N 0.279 120.899 120.400 0.367 0.000 2.371 309 D HA -0.132 4.508 4.640 -0.000 0.000 0.221 309 D C 1.699 177.991 176.300 -0.013 0.000 0.986 309 D CA 1.067 55.160 54.000 0.156 0.000 0.899 309 D CB -0.229 40.626 40.800 0.092 0.000 0.902 309 D HN 0.773 nan 8.370 nan 0.000 0.530 310 I N -3.522 116.990 120.570 -0.096 0.000 2.567 310 I HA -0.091 4.079 4.170 -0.000 0.000 0.257 310 I C 0.862 176.901 176.117 -0.131 0.000 1.184 310 I CA 0.849 62.008 61.300 -0.235 0.000 1.451 310 I CB -0.568 37.158 38.000 -0.457 0.000 1.089 310 I HN -0.250 nan 8.210 nan 0.000 0.441 311 F N 2.089 122.206 119.950 0.279 0.000 2.693 311 F HA 0.529 5.056 4.527 -0.000 0.000 0.303 311 F C 1.585 177.495 175.800 0.183 0.000 1.097 311 F CA -0.793 57.470 58.000 0.438 0.000 1.330 311 F CB -0.704 38.588 39.000 0.488 0.000 1.067 311 F HN 0.013 nan 8.300 nan 0.000 0.565 312 A N -0.258 122.503 122.820 -0.099 0.000 2.386 312 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 312 A C 1.355 178.741 177.584 -0.331 0.000 1.082 312 A CA 0.753 52.359 52.037 -0.718 0.000 0.789 312 A CB -0.172 18.289 19.000 -0.897 0.000 1.025 312 A HN 0.692 nan 8.150 nan 0.000 0.490 313 G N 0.726 109.349 108.800 -0.295 0.000 2.981 313 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.198 313 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.198 313 G C -2.162 172.595 174.900 -0.239 0.000 1.806 313 G CA -0.108 44.843 45.100 -0.249 0.000 1.374 313 G HN 0.850 nan 8.290 nan 0.000 0.555 314 P HA 0.365 nan 4.420 nan 0.000 0.269 314 P C -1.952 175.275 177.300 -0.123 0.000 1.209 314 P CA -0.894 62.046 63.100 -0.266 0.000 0.776 314 P CB 0.621 32.100 31.700 -0.369 0.000 0.876 315 P HA -0.152 nan 4.420 nan 0.000 0.217 315 P C 0.742 177.977 177.300 -0.109 0.000 1.148 315 P CA 1.322 64.370 63.100 -0.087 0.000 0.828 315 P CB -0.023 31.624 31.700 -0.089 0.000 0.783 316 N N -2.016 116.601 118.700 -0.138 0.000 2.521 316 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 316 N C 0.183 175.522 175.510 -0.285 0.000 1.146 316 N CA 0.049 52.955 53.050 -0.239 0.000 0.893 316 N CB -0.822 37.500 38.487 -0.274 0.000 0.975 316 N HN 0.238 nan 8.380 nan 0.000 0.451 317 Y N 3.793 123.945 120.300 -0.247 0.000 2.802 317 Y HA 0.008 4.558 4.550 -0.000 0.000 0.333 317 Y C -1.220 174.482 175.900 -0.331 0.000 1.244 317 Y CA -1.432 56.532 58.100 -0.226 0.000 1.558 317 Y CB 0.841 39.259 38.460 -0.069 0.000 1.233 317 Y HN 0.099 nan 8.280 nan 0.000 0.547 318 P HA -0.070 nan 4.420 nan 0.000 0.235 318 P C 0.366 177.284 177.300 -0.637 0.000 1.177 318 P CA 0.963 63.500 63.100 -0.939 0.000 0.785 318 P CB 0.164 31.233 31.700 -1.053 0.000 0.885 319 F N -0.144 119.432 119.950 -0.623 0.000 2.660 319 F HA 0.254 4.781 4.527 -0.000 0.000 0.302 319 F C 2.097 177.949 175.800 0.087 0.000 1.103 319 F CA -0.254 57.649 58.000 -0.162 0.000 1.340 319 F CB -0.896 38.066 39.000 -0.064 0.000 1.048 319 F HN -0.129 nan 8.300 nan 0.000 0.551 320 S N -0.979 114.860 115.700 0.231 0.000 2.406 320 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 320 S C 0.431 175.112 174.600 0.135 0.000 1.030 320 S CA 0.291 58.628 58.200 0.229 0.000 0.958 320 S CB -0.161 63.162 63.200 0.205 0.000 0.811 320 S HN 0.211 nan 8.310 nan 0.000 0.489 321 D N 1.396 121.837 120.400 0.070 0.000 2.361 321 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 321 D C 1.183 177.530 176.300 0.079 0.000 1.200 321 D CA -0.003 54.011 54.000 0.024 0.000 0.915 321 D CB 0.346 41.105 40.800 -0.069 0.000 1.170 321 D HN 0.234 nan 8.370 nan 0.000 0.444 322 E N 0.188 120.427 120.200 0.065 0.000 2.118 322 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 322 E C -0.263 176.500 176.600 0.272 0.000 0.992 322 E CA 1.162 57.656 56.400 0.156 0.000 0.804 322 E CB 0.159 29.966 29.700 0.178 0.000 0.741 322 E HN 0.580 nan 8.360 nan 0.000 0.458 323 Y N 0.000 120.324 120.300 0.040 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 323 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758