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 1ryo_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYCDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.008 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.510 32.500 0.017 0.000 1.064 5 T N 0.688 115.247 114.554 0.007 0.000 2.779 5 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 5 T C -0.872 173.843 174.700 0.025 0.000 0.987 5 T CA -0.661 61.443 62.100 0.005 0.000 0.966 5 T CB 1.153 70.017 68.868 -0.006 0.000 0.933 5 T HN 0.187 nan 8.240 nan 0.000 0.442 6 V N 4.865 124.808 119.914 0.048 0.000 2.406 6 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 6 V C 0.544 176.701 176.094 0.106 0.000 1.043 6 V CA -0.690 61.664 62.300 0.090 0.000 0.915 6 V CB 0.705 32.635 31.823 0.178 0.000 0.988 6 V HN 0.706 nan 8.190 nan 0.000 0.466 7 R N 4.818 125.355 120.500 0.060 0.000 2.220 7 R HA 0.179 4.519 4.340 -0.000 0.000 0.340 7 R C -0.489 175.847 176.300 0.060 0.000 1.076 7 R CA -0.256 55.879 56.100 0.059 0.000 0.920 7 R CB 0.713 31.020 30.300 0.011 0.000 1.062 7 R HN 0.694 nan 8.270 nan 0.000 0.469 8 W N 4.418 125.737 121.300 0.031 0.000 2.315 8 W HA 0.189 4.849 4.660 -0.000 0.000 0.316 8 W C -0.458 176.087 176.519 0.042 0.000 1.211 8 W CA -1.028 56.354 57.345 0.061 0.000 1.201 8 W CB 1.420 30.950 29.460 0.116 0.000 1.184 8 W HN 0.436 nan 8.180 nan 0.000 0.544 9 c N 6.316 124.832 118.600 -0.141 0.000 2.281 9 c HA 0.694 5.264 4.570 -0.000 0.000 0.336 9 c C 0.371 174.579 174.090 0.197 0.000 1.217 9 c CA -0.284 56.057 56.329 0.019 0.000 1.730 9 c CB -1.186 41.277 42.510 -0.079 0.000 2.338 9 c HN 0.562 nan 8.230 nan 0.000 0.521 10 A N 5.518 128.457 122.820 0.199 0.000 2.292 10 A HA 0.666 4.986 4.320 -0.000 0.000 0.319 10 A C -0.522 177.123 177.584 0.101 0.000 1.206 10 A CA -0.328 51.819 52.037 0.183 0.000 0.835 10 A CB 0.787 19.879 19.000 0.154 0.000 1.164 10 A HN 0.779 nan 8.150 nan 0.000 0.505 11 V N 2.963 122.935 119.914 0.098 0.000 2.334 11 V HA 0.539 4.659 4.120 -0.000 0.000 0.267 11 V C 0.678 176.780 176.094 0.014 0.000 1.040 11 V CA 0.805 63.134 62.300 0.049 0.000 0.866 11 V CB -0.244 31.619 31.823 0.067 0.000 1.019 11 V HN 1.432 nan 8.190 nan 0.000 0.468 12 S N 3.671 119.358 115.700 -0.022 0.000 3.918 12 S HA -0.156 4.314 4.470 -0.000 0.000 0.653 12 S C 1.292 175.850 174.600 -0.069 0.000 1.661 12 S CA 0.500 58.663 58.200 -0.061 0.000 1.805 12 S CB -0.141 63.007 63.200 -0.086 0.000 0.331 12 S HN 0.889 nan 8.310 nan 0.000 1.611 13 E N 0.638 120.745 120.200 -0.154 0.000 2.085 13 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 13 E C 1.696 178.198 176.600 -0.165 0.000 0.994 13 E CA 2.316 58.602 56.400 -0.191 0.000 0.801 13 E CB -0.574 28.964 29.700 -0.270 0.000 0.743 13 E HN 0.816 nan 8.360 nan 0.000 0.453 14 H N 0.707 119.777 119.070 0.000 0.000 2.321 14 H HA -0.010 4.545 4.556 -0.000 0.000 0.300 14 H C 2.159 177.500 175.328 0.021 0.000 1.087 14 H CA 1.355 57.416 56.048 0.021 0.000 1.319 14 H CB 0.085 29.891 29.762 0.073 0.000 1.379 14 H HN 0.200 nan 8.280 nan 0.000 0.501 15 E N 0.517 120.810 120.200 0.155 0.000 2.106 15 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 15 E C 2.470 179.114 176.600 0.074 0.000 0.984 15 E CA 0.630 57.099 56.400 0.114 0.000 0.806 15 E CB -0.078 29.692 29.700 0.115 0.000 0.750 15 E HN 0.500 nan 8.360 nan 0.000 0.458 16 A N 1.021 123.862 122.820 0.036 0.000 1.902 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 16 A C 2.386 179.961 177.584 -0.014 0.000 1.181 16 A CA 1.840 53.886 52.037 0.015 0.000 0.623 16 A CB -0.806 18.185 19.000 -0.016 0.000 0.818 16 A HN 0.161 nan 8.150 nan 0.000 0.443 17 T N -0.444 114.070 114.554 -0.066 0.000 2.708 17 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 17 T C 1.998 176.651 174.700 -0.078 0.000 1.037 17 T CA 1.711 63.715 62.100 -0.161 0.000 1.146 17 T CB -0.173 68.450 68.868 -0.408 0.000 0.865 17 T HN 0.607 nan 8.240 nan 0.000 0.435 18 K N 0.144 120.561 120.400 0.027 0.000 2.097 18 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 18 K C 2.636 179.346 176.600 0.183 0.000 1.049 18 K CA 1.150 57.553 56.287 0.194 0.000 0.933 18 K CB -0.496 32.129 32.500 0.208 0.000 0.717 18 K HN 0.354 nan 8.250 nan 0.000 0.442 19 c N 1.607 120.278 118.600 0.119 0.000 2.425 19 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 19 c C 2.904 177.036 174.090 0.070 0.000 1.280 19 c CA 1.289 57.703 56.329 0.142 0.000 1.744 19 c CB -0.750 41.839 42.510 0.131 0.000 1.989 19 c HN 0.627 nan 8.230 nan 0.000 0.491 20 Q N 0.722 120.528 119.800 0.010 0.000 2.084 20 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 20 Q C 2.159 178.092 176.000 -0.110 0.000 0.978 20 Q CA 2.582 58.354 55.803 -0.052 0.000 0.844 20 Q CB -0.585 28.119 28.738 -0.057 0.000 0.898 20 Q HN 0.671 nan 8.270 nan 0.000 0.426 21 S N 0.777 116.424 115.700 -0.088 0.000 2.383 21 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 21 S C 1.505 175.773 174.600 -0.553 0.000 1.026 21 S CA 0.990 59.073 58.200 -0.196 0.000 0.981 21 S CB -0.506 62.722 63.200 0.047 0.000 0.818 21 S HN 0.470 nan 8.310 nan 0.000 0.472 22 F N 3.158 122.670 119.950 -0.729 0.000 2.095 22 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 22 F C 2.354 177.882 175.800 -0.453 0.000 1.104 22 F CA 1.443 58.970 58.000 -0.788 0.000 1.232 22 F CB -0.796 38.070 39.000 -0.223 0.000 0.987 22 F HN 0.062 nan 8.300 nan 0.000 0.475 23 R N 0.308 120.615 120.500 -0.322 0.000 2.080 23 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 23 R C 1.942 178.069 176.300 -0.289 0.000 1.137 23 R CA 2.149 58.044 56.100 -0.342 0.000 0.943 23 R CB -0.642 29.529 30.300 -0.215 0.000 0.846 23 R HN 0.224 nan 8.270 nan 0.000 0.431 24 D N -0.259 119.962 120.400 -0.298 0.000 2.097 24 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 24 D C 1.984 178.061 176.300 -0.371 0.000 0.989 24 D CA 1.198 55.003 54.000 -0.325 0.000 0.827 24 D CB -0.490 40.085 40.800 -0.375 0.000 0.966 24 D HN 0.433 nan 8.370 nan 0.000 0.456 25 H N -0.390 118.453 119.070 -0.378 0.000 2.395 25 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 25 H C 2.184 177.449 175.328 -0.106 0.000 1.070 25 H CA 0.665 56.503 56.048 -0.350 0.000 1.356 25 H CB 0.083 29.340 29.762 -0.841 0.000 1.401 25 H HN 0.111 nan 8.280 nan 0.000 0.524 26 M N 0.831 120.413 119.600 -0.030 0.000 2.117 26 M HA -0.123 4.356 4.480 -0.000 0.000 0.262 26 M C 2.012 178.292 176.300 -0.034 0.000 1.065 26 M CA 1.246 56.587 55.300 0.069 0.000 1.114 26 M CB -0.610 31.929 32.600 -0.102 0.000 1.361 26 M HN 0.148 nan 8.290 nan 0.000 0.408 27 K N 0.083 120.425 120.400 -0.095 0.000 2.280 27 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 27 K C 1.952 178.516 176.600 -0.061 0.000 1.047 27 K CA 1.580 57.814 56.287 -0.088 0.000 0.942 27 K CB -0.174 32.260 32.500 -0.110 0.000 0.739 27 K HN 0.398 nan 8.250 nan 0.000 0.457 28 S N -0.048 115.627 115.700 -0.042 0.000 2.496 28 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 28 S C 1.745 176.351 174.600 0.009 0.000 0.996 28 S CA 0.664 58.858 58.200 -0.011 0.000 0.927 28 S CB 0.072 63.277 63.200 0.009 0.000 0.774 28 S HN 0.162 nan 8.310 nan 0.000 0.524 29 V N -2.469 117.432 119.914 -0.022 0.000 3.548 29 V HA 0.546 4.666 4.120 -0.000 0.000 0.279 29 V C 0.070 176.073 176.094 -0.151 0.000 1.446 29 V CA -0.599 61.636 62.300 -0.109 0.000 1.023 29 V CB -0.176 31.472 31.823 -0.292 0.000 0.820 29 V HN 0.284 nan 8.190 nan 0.000 0.438 30 I N 3.839 124.340 120.570 -0.114 0.000 2.392 30 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 30 I C -2.153 173.943 176.117 -0.035 0.000 0.985 30 I CA -2.427 58.832 61.300 -0.069 0.000 1.221 30 I CB 1.303 39.265 38.000 -0.063 0.000 1.366 30 I HN 0.161 nan 8.210 nan 0.000 0.467 31 P HA 0.088 nan 4.420 nan 0.000 0.272 31 P C 0.772 178.063 177.300 -0.015 0.000 1.230 31 P CA -0.182 62.912 63.100 -0.010 0.000 0.788 31 P CB 0.569 32.270 31.700 0.001 0.000 0.949 32 S N 0.169 115.860 115.700 -0.015 0.000 2.440 32 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 32 S C 0.963 175.555 174.600 -0.013 0.000 1.010 32 S CA 1.465 59.655 58.200 -0.017 0.000 0.972 32 S CB -0.984 62.207 63.200 -0.015 0.000 0.774 32 S HN 0.624 nan 8.310 nan 0.000 0.501 33 D N 0.802 121.198 120.400 -0.007 0.000 2.340 33 D HA 0.297 4.937 4.640 -0.000 0.000 0.217 33 D C 0.868 177.169 176.300 0.001 0.000 1.081 33 D CA 0.122 54.121 54.000 -0.002 0.000 0.842 33 D CB -0.507 40.295 40.800 0.003 0.000 0.934 33 D HN 0.440 nan 8.370 nan 0.000 0.511 34 G N 0.857 109.655 108.800 -0.003 0.000 2.537 34 G HA2 0.491 4.451 3.960 -0.000 0.000 0.297 34 G HA3 0.491 4.451 3.960 -0.000 0.000 0.297 34 G C -2.456 172.440 174.900 -0.007 0.000 1.310 34 G CA -1.417 43.682 45.100 -0.000 0.000 1.027 34 G HN -0.011 nan 8.290 nan 0.000 0.505 35 P HA 0.207 nan 4.420 nan 0.000 0.271 35 P C -0.384 176.892 177.300 -0.040 0.000 1.216 35 P CA -0.017 63.078 63.100 -0.009 0.000 0.771 35 P CB 1.389 33.091 31.700 0.005 0.000 0.864 36 S N 1.576 117.246 115.700 -0.050 0.000 2.634 36 S HA 0.736 5.206 4.470 -0.000 0.000 0.296 36 S C -0.562 173.971 174.600 -0.111 0.000 1.104 36 S CA -0.761 57.380 58.200 -0.098 0.000 0.920 36 S CB 1.370 64.524 63.200 -0.077 0.000 1.111 36 S HN 0.236 nan 8.310 nan 0.000 0.493 37 V N 0.427 120.226 119.914 -0.191 0.000 2.735 37 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 37 V C 0.070 176.103 176.094 -0.102 0.000 1.061 37 V CA -0.624 61.579 62.300 -0.162 0.000 0.913 37 V CB 1.248 32.816 31.823 -0.425 0.000 1.005 37 V HN 1.319 nan 8.190 nan 0.000 0.428 38 A N 2.216 125.034 122.820 -0.004 0.000 2.380 38 A HA 0.826 5.146 4.320 -0.000 0.000 0.315 38 A C -0.684 176.942 177.584 0.071 0.000 1.101 38 A CA -0.450 51.591 52.037 0.007 0.000 0.771 38 A CB 1.521 20.525 19.000 0.008 0.000 1.287 38 A HN 0.886 nan 8.150 nan 0.000 0.436 39 c N 1.089 119.722 118.600 0.054 0.000 2.351 39 c HA 0.664 5.234 4.570 -0.000 0.000 0.326 39 c C -0.122 174.006 174.090 0.062 0.000 1.272 39 c CA -0.585 55.800 56.329 0.094 0.000 1.650 39 c CB 0.458 43.012 42.510 0.074 0.000 2.257 39 c HN 0.557 nan 8.230 nan 0.000 0.505 40 V N 3.727 123.686 119.914 0.076 0.000 2.350 40 V HA 0.368 4.488 4.120 -0.000 0.000 0.285 40 V C 0.051 176.169 176.094 0.040 0.000 1.014 40 V CA -0.504 61.819 62.300 0.037 0.000 0.831 40 V CB 1.276 33.109 31.823 0.017 0.000 1.000 40 V HN 0.830 nan 8.190 nan 0.000 0.433 41 K N 4.900 125.312 120.400 0.021 0.000 2.234 41 K HA 0.515 4.835 4.320 -0.000 0.000 0.282 41 K C -0.547 176.051 176.600 -0.004 0.000 1.039 41 K CA -0.564 55.731 56.287 0.013 0.000 0.928 41 K CB 0.648 33.147 32.500 -0.002 0.000 1.039 41 K HN 0.447 nan 8.250 nan 0.000 0.470 42 K N 1.771 122.169 120.400 -0.004 0.000 2.444 42 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 42 K C -0.032 176.549 176.600 -0.033 0.000 0.993 42 K CA -0.620 55.653 56.287 -0.022 0.000 0.847 42 K CB 1.830 34.317 32.500 -0.022 0.000 1.340 42 K HN 0.619 nan 8.250 nan 0.000 0.446 43 A N 0.144 122.934 122.820 -0.050 0.000 2.132 43 A HA 0.070 4.390 4.320 -0.000 0.000 0.213 43 A C 0.719 178.255 177.584 -0.079 0.000 1.154 43 A CA 1.048 53.046 52.037 -0.066 0.000 0.753 43 A CB 0.181 19.142 19.000 -0.066 0.000 0.826 43 A HN 0.490 nan 8.150 nan 0.000 0.469 44 S N -2.772 112.883 115.700 -0.074 0.000 2.570 44 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 44 S C 0.527 175.089 174.600 -0.064 0.000 1.149 44 S CA -0.061 58.093 58.200 -0.076 0.000 0.837 44 S CB 0.381 63.495 63.200 -0.143 0.000 1.124 44 S HN 0.718 nan 8.310 nan 0.000 0.465 45 Y N 2.533 122.839 120.300 0.011 0.000 2.333 45 Y HA 0.127 4.677 4.550 -0.000 0.000 0.290 45 Y C 1.486 177.395 175.900 0.014 0.000 1.144 45 Y CA 1.250 59.369 58.100 0.031 0.000 1.228 45 Y CB -0.642 37.861 38.460 0.073 0.000 0.985 45 Y HN 0.522 nan 8.280 nan 0.000 0.542 46 L N 0.534 121.172 121.223 -0.975 0.000 2.046 46 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 46 L C 1.972 178.676 176.870 -0.277 0.000 1.077 46 L CA 1.596 56.031 54.840 -0.676 0.000 0.747 46 L CB -0.538 41.152 42.059 -0.614 0.000 0.896 46 L HN 0.240 nan 8.230 nan 0.000 0.432 47 D N -0.778 119.496 120.400 -0.209 0.000 2.178 47 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 47 D C 2.257 178.508 176.300 -0.080 0.000 0.974 47 D CA 1.062 54.992 54.000 -0.118 0.000 0.841 47 D CB -0.246 40.498 40.800 -0.093 0.000 0.953 47 D HN 0.374 nan 8.370 nan 0.000 0.478 48 c N 0.579 119.142 118.600 -0.062 0.000 2.446 48 c HA -0.030 4.540 4.570 -0.000 0.000 0.277 48 c C 2.866 176.935 174.090 -0.036 0.000 1.275 48 c CA -0.056 56.253 56.329 -0.033 0.000 1.727 48 c CB -0.859 41.657 42.510 0.010 0.000 2.010 48 c HN 0.325 nan 8.230 nan 0.000 0.486 49 I N 0.563 121.120 120.570 -0.022 0.000 2.163 49 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 49 I C 2.696 178.792 176.117 -0.036 0.000 1.085 49 I CA 1.370 62.663 61.300 -0.011 0.000 1.347 49 I CB -0.483 37.528 38.000 0.018 0.000 1.044 49 I HN 0.300 nan 8.210 nan 0.000 0.408 50 R N 0.911 121.379 120.500 -0.053 0.000 2.081 50 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 50 R C 2.329 178.601 176.300 -0.046 0.000 1.131 50 R CA 1.555 57.624 56.100 -0.052 0.000 0.960 50 R CB -1.117 29.147 30.300 -0.061 0.000 0.856 50 R HN 0.389 nan 8.270 nan 0.000 0.436 51 A N 1.219 124.010 122.820 -0.048 0.000 1.902 51 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 51 A C 2.353 179.909 177.584 -0.046 0.000 1.181 51 A CA 1.239 53.249 52.037 -0.045 0.000 0.623 51 A CB -0.510 18.462 19.000 -0.045 0.000 0.818 51 A HN 0.200 nan 8.150 nan 0.000 0.443 52 I N -0.313 120.226 120.570 -0.053 0.000 2.226 52 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 52 I C 2.941 179.033 176.117 -0.042 0.000 1.100 52 I CA 1.047 62.313 61.300 -0.056 0.000 1.374 52 I CB -0.325 37.634 38.000 -0.069 0.000 1.057 52 I HN 0.353 nan 8.210 nan 0.000 0.413 53 A N 0.609 123.406 122.820 -0.038 0.000 1.972 53 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 53 A C 2.295 179.861 177.584 -0.031 0.000 1.169 53 A CA 1.681 53.698 52.037 -0.033 0.000 0.635 53 A CB -0.603 18.376 19.000 -0.035 0.000 0.810 53 A HN 0.433 nan 8.150 nan 0.000 0.446 54 A N -1.197 121.604 122.820 -0.033 0.000 2.278 54 A HA 0.289 4.609 4.320 -0.000 0.000 0.212 54 A C 0.885 178.453 177.584 -0.026 0.000 1.213 54 A CA 0.700 52.719 52.037 -0.029 0.000 0.840 54 A CB -0.613 18.369 19.000 -0.031 0.000 0.866 54 A HN 0.746 nan 8.150 nan 0.000 0.489 55 N N -0.510 118.173 118.700 -0.028 0.000 2.754 55 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 55 N C 0.194 175.689 175.510 -0.025 0.000 1.093 55 N CA 1.468 54.503 53.050 -0.025 0.000 0.699 55 N CB -1.614 36.862 38.487 -0.019 0.000 1.016 55 N HN 0.705 nan 8.380 nan 0.000 0.552 56 E N -1.413 118.769 120.200 -0.029 0.000 2.511 56 E HA 0.473 4.822 4.350 -0.000 0.000 0.209 56 E C 0.225 176.807 176.600 -0.030 0.000 0.986 56 E CA 0.556 56.939 56.400 -0.027 0.000 0.974 56 E CB 0.641 30.324 29.700 -0.028 0.000 1.030 56 E HN 0.488 nan 8.360 nan 0.000 0.490 57 A N 0.129 122.925 122.820 -0.041 0.000 2.599 57 A HA 0.393 4.713 4.320 -0.000 0.000 0.290 57 A C -0.993 176.546 177.584 -0.075 0.000 1.101 57 A CA -0.685 51.318 52.037 -0.056 0.000 0.674 57 A CB 1.130 20.087 19.000 -0.070 0.000 1.277 57 A HN -0.046 nan 8.150 nan 0.000 0.419 58 D N -0.536 119.799 120.400 -0.107 0.000 2.482 58 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 58 D C 0.505 176.677 176.300 -0.213 0.000 1.073 58 D CA 1.373 55.303 54.000 -0.117 0.000 0.892 58 D CB 1.121 41.882 40.800 -0.065 0.000 1.202 58 D HN 0.887 nan 8.370 nan 0.000 0.496 59 A N 0.518 123.093 122.820 -0.409 0.000 2.572 59 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 59 A C -1.547 175.432 177.584 -1.009 0.000 1.072 59 A CA -0.625 50.996 52.037 -0.694 0.000 0.691 59 A CB 2.477 20.908 19.000 -0.948 0.000 1.291 59 A HN -0.056 nan 8.150 nan 0.000 0.404 60 V N 0.680 120.185 119.914 -0.681 0.000 3.000 60 V HA 0.635 4.754 4.120 -0.000 0.000 0.300 60 V C -0.823 175.256 176.094 -0.026 0.000 1.251 60 V CA -0.237 61.839 62.300 -0.375 0.000 0.972 60 V CB 2.507 34.245 31.823 -0.143 0.000 1.065 60 V HN 1.121 nan 8.190 nan 0.000 0.431 61 T N 7.437 122.125 114.554 0.224 0.000 2.771 61 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 61 T C -0.427 174.402 174.700 0.215 0.000 0.954 61 T CA -0.141 62.149 62.100 0.317 0.000 1.045 61 T CB 0.631 69.782 68.868 0.472 0.000 0.917 61 T HN 0.513 nan 8.240 nan 0.000 0.484 62 L N 2.339 123.653 121.223 0.151 0.000 2.381 62 L HA 0.474 4.814 4.340 -0.000 0.000 0.268 62 L C 0.160 176.908 176.870 -0.203 0.000 0.997 62 L CA -1.279 53.563 54.840 0.004 0.000 0.818 62 L CB 2.097 44.170 42.059 0.023 0.000 1.310 62 L HN 0.610 nan 8.230 nan 0.000 0.416 63 D N 1.172 121.257 120.400 -0.525 0.000 2.400 63 D HA 0.155 4.795 4.640 -0.000 0.000 0.238 63 D C 1.055 177.249 176.300 -0.178 0.000 1.157 63 D CA 0.504 53.970 54.000 -0.890 0.000 0.889 63 D CB 1.585 42.094 40.800 -0.485 0.000 1.199 63 D HN 0.622 nan 8.370 nan 0.000 0.436 64 A N 2.892 125.740 122.820 0.047 0.000 1.978 64 A HA -0.072 4.247 4.320 -0.000 0.000 0.220 64 A C 2.100 179.891 177.584 0.345 0.000 1.170 64 A CA 1.854 54.025 52.037 0.224 0.000 0.636 64 A CB -1.225 17.850 19.000 0.125 0.000 0.810 64 A HN 0.723 nan 8.150 nan 0.000 0.448 65 G N -0.272 108.722 108.800 0.323 0.000 2.422 65 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 65 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 65 G C 1.469 176.521 174.900 0.254 0.000 1.146 65 G CA 1.002 46.311 45.100 0.348 0.000 0.769 65 G HN 0.469 nan 8.290 nan 0.000 0.547 66 L N 0.290 121.583 121.223 0.118 0.000 2.240 66 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 66 L C 2.832 179.798 176.870 0.160 0.000 1.106 66 L CA -0.008 54.874 54.840 0.070 0.000 0.793 66 L CB -0.336 41.602 42.059 -0.201 0.000 0.927 66 L HN 0.047 nan 8.230 nan 0.000 0.446 67 V N -0.542 119.481 119.914 0.181 0.000 2.343 67 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 67 V C 2.299 178.550 176.094 0.261 0.000 1.051 67 V CA 1.867 64.287 62.300 0.201 0.000 1.036 67 V CB -0.605 31.350 31.823 0.220 0.000 0.654 67 V HN 0.396 nan 8.190 nan 0.000 0.451 68 Y N 1.593 122.016 120.300 0.205 0.000 2.097 68 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 68 Y C 2.389 178.448 175.900 0.266 0.000 1.152 68 Y CA 2.127 60.353 58.100 0.211 0.000 1.136 68 Y CB -0.440 38.110 38.460 0.151 0.000 0.975 68 Y HN 0.326 nan 8.280 nan 0.000 0.498 69 D N 0.094 120.633 120.400 0.232 0.000 2.123 69 D HA -0.193 4.446 4.640 -0.000 0.000 0.196 69 D C 2.228 178.569 176.300 0.068 0.000 0.992 69 D CA 1.556 55.634 54.000 0.131 0.000 0.833 69 D CB -0.655 40.273 40.800 0.213 0.000 0.954 69 D HN 0.486 nan 8.370 nan 0.000 0.455 70 A N 0.057 122.950 122.820 0.121 0.000 2.067 70 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 70 A C 2.036 179.653 177.584 0.055 0.000 1.158 70 A CA 1.069 53.160 52.037 0.090 0.000 0.661 70 A CB -0.884 18.185 19.000 0.115 0.000 0.801 70 A HN 0.467 nan 8.150 nan 0.000 0.452 71 Y N 0.220 120.474 120.300 -0.076 0.000 2.457 71 Y HA 0.299 4.849 4.550 -0.000 0.000 0.292 71 Y C 0.508 176.331 175.900 -0.129 0.000 1.125 71 Y CA -0.231 57.812 58.100 -0.096 0.000 1.254 71 Y CB -0.290 38.106 38.460 -0.108 0.000 1.012 71 Y HN 0.138 nan 8.280 nan 0.000 0.555 72 L N 1.838 122.760 121.223 -0.501 0.000 2.467 72 L HA 0.248 4.588 4.340 -0.000 0.000 0.270 72 L C 0.923 177.585 176.870 -0.347 0.000 1.205 72 L CA -0.208 54.303 54.840 -0.549 0.000 0.828 72 L CB 0.068 41.955 42.059 -0.288 0.000 1.101 72 L HN 0.263 nan 8.230 nan 0.000 0.479 73 A N 3.593 126.233 122.820 -0.300 0.000 2.466 73 A HA 0.286 4.606 4.320 -0.000 0.000 0.238 73 A C -1.404 176.107 177.584 -0.122 0.000 1.074 73 A CA -0.740 51.187 52.037 -0.183 0.000 0.774 73 A CB -0.284 18.630 19.000 -0.144 0.000 1.015 73 A HN 0.712 nan 8.150 nan 0.000 0.498 74 P HA 0.114 nan 4.420 nan 0.000 0.263 74 P C -0.028 177.226 177.300 -0.078 0.000 1.448 74 P CA 0.126 63.177 63.100 -0.082 0.000 0.983 74 P CB 0.061 31.726 31.700 -0.059 0.000 1.481 75 N N 1.148 119.796 118.700 -0.086 0.000 2.278 75 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 75 N C 0.081 175.551 175.510 -0.067 0.000 1.023 75 N CA 0.286 53.297 53.050 -0.065 0.000 0.862 75 N CB -0.591 37.867 38.487 -0.049 0.000 1.003 75 N HN -0.043 nan 8.380 nan 0.000 0.431 76 N N 0.398 119.033 118.700 -0.109 0.000 2.716 76 N HA -0.161 4.578 4.740 -0.000 0.000 0.250 76 N C -1.201 174.307 175.510 -0.003 0.000 1.033 76 N CA 0.266 53.259 53.050 -0.095 0.000 0.727 76 N CB -1.360 37.073 38.487 -0.090 0.000 0.950 76 N HN 0.280 nan 8.380 nan 0.000 0.541 77 L N -0.436 120.799 121.223 0.020 0.000 2.453 77 L HA 0.318 4.658 4.340 -0.000 0.000 0.261 77 L C 0.930 177.849 176.870 0.081 0.000 1.179 77 L CA 0.034 54.897 54.840 0.038 0.000 0.813 77 L CB 0.682 42.757 42.059 0.027 0.000 1.110 77 L HN 0.137 nan 8.230 nan 0.000 0.466 78 K N 2.111 122.544 120.400 0.055 0.000 2.318 78 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 78 K C -2.528 174.079 176.600 0.012 0.000 0.942 78 K CA -1.732 54.589 56.287 0.056 0.000 0.808 78 K CB 2.225 34.756 32.500 0.052 0.000 1.189 78 K HN 0.303 nan 8.250 nan 0.000 0.428 79 P HA 0.013 nan 4.420 nan 0.000 0.281 79 P C 0.283 177.529 177.300 -0.090 0.000 1.252 79 P CA -0.205 62.819 63.100 -0.126 0.000 0.778 79 P CB 1.148 32.633 31.700 -0.359 0.000 0.895 80 V N 1.580 121.464 119.914 -0.051 0.000 3.473 80 V HA 0.276 4.395 4.120 -0.000 0.000 0.253 80 V C 0.337 176.445 176.094 0.024 0.000 1.340 80 V CA 0.320 62.617 62.300 -0.006 0.000 1.103 80 V CB 0.487 32.330 31.823 0.034 0.000 0.881 80 V HN 0.195 nan 8.190 nan 0.000 0.451 81 V N 1.462 121.416 119.914 0.067 0.000 2.612 81 V HA 0.884 5.004 4.120 -0.000 0.000 0.301 81 V C -0.064 176.146 176.094 0.193 0.000 1.059 81 V CA -0.165 62.231 62.300 0.160 0.000 0.886 81 V CB 1.275 33.243 31.823 0.242 0.000 1.007 81 V HN 0.602 nan 8.190 nan 0.000 0.426 82 A N 3.740 126.703 122.820 0.238 0.000 2.312 82 A HA 0.797 5.116 4.320 -0.000 0.000 0.328 82 A C -0.102 177.720 177.584 0.397 0.000 1.158 82 A CA -0.567 51.645 52.037 0.291 0.000 0.821 82 A CB 0.702 19.882 19.000 0.300 0.000 1.170 82 A HN 0.832 nan 8.150 nan 0.000 0.490 83 E N 0.074 120.463 120.200 0.314 0.000 2.349 83 E HA 0.491 4.841 4.350 -0.000 0.000 0.265 83 E C -1.034 175.403 176.600 -0.272 0.000 1.064 83 E CA -0.006 56.407 56.400 0.021 0.000 0.886 83 E CB 1.037 30.702 29.700 -0.058 0.000 1.036 83 E HN 0.552 nan 8.360 nan 0.000 0.413 84 F N -0.281 119.305 119.950 -0.607 0.000 2.588 84 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 84 F C -1.382 173.884 175.800 -0.890 0.000 1.069 84 F CA -1.063 56.533 58.000 -0.673 0.000 0.931 84 F CB 0.584 39.422 39.000 -0.270 0.000 1.260 84 F HN 0.282 nan 8.300 nan 0.000 0.465 85 Y N 0.559 120.914 120.300 0.092 0.000 2.772 85 Y HA 0.803 5.353 4.550 -0.000 0.000 0.324 85 Y C 1.214 177.062 175.900 -0.086 0.000 1.169 85 Y CA -0.622 57.437 58.100 -0.069 0.000 1.198 85 Y CB 0.936 39.301 38.460 -0.158 0.000 1.402 85 Y HN 1.037 nan 8.280 nan 0.000 0.577 86 G N 0.504 109.265 108.800 -0.064 0.000 4.951 86 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.295 86 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.295 86 G C -0.062 174.456 174.900 -0.636 0.000 1.540 86 G CA 0.436 45.398 45.100 -0.230 0.000 1.044 86 G HN 1.544 nan 8.290 nan 0.000 0.731 87 S N -1.189 114.250 115.700 -0.435 0.000 2.615 87 S HA 0.665 5.135 4.470 -0.000 0.000 0.268 87 S C 0.307 174.898 174.600 -0.015 0.000 1.146 87 S CA 0.330 58.296 58.200 -0.390 0.000 0.818 87 S CB 1.479 64.547 63.200 -0.220 0.000 1.111 87 S HN 0.724 nan 8.310 nan 0.000 0.465 88 K N 0.439 120.899 120.400 0.099 0.000 2.148 88 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 88 K C 1.341 177.907 176.600 -0.057 0.000 1.050 88 K CA 1.613 57.968 56.287 0.114 0.000 0.942 88 K CB -0.217 32.374 32.500 0.152 0.000 0.724 88 K HN 0.580 nan 8.250 nan 0.000 0.446 89 E N 0.848 121.020 120.200 -0.047 0.000 2.107 89 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 89 E C 0.071 176.618 176.600 -0.087 0.000 0.982 89 E CA 1.019 57.383 56.400 -0.060 0.000 0.809 89 E CB 0.119 29.795 29.700 -0.040 0.000 0.756 89 E HN 0.154 nan 8.360 nan 0.000 0.459 90 D N 0.173 120.513 120.400 -0.099 0.000 2.443 90 D HA 0.126 4.766 4.640 -0.000 0.000 0.281 90 D C -2.670 173.555 176.300 -0.125 0.000 1.210 90 D CA -2.428 51.516 54.000 -0.093 0.000 0.875 90 D CB 0.631 41.399 40.800 -0.053 0.000 1.125 90 D HN -0.152 nan 8.370 nan 0.000 0.503 91 P HA 0.072 nan 4.420 nan 0.000 0.271 91 P C -0.808 176.421 177.300 -0.118 0.000 1.220 91 P CA -0.100 62.803 63.100 -0.328 0.000 0.768 91 P CB 0.884 32.049 31.700 -0.891 0.000 0.848 92 Q N 1.307 121.086 119.800 -0.035 0.000 2.333 92 Q HA 0.303 4.643 4.340 -0.000 0.000 0.265 92 Q C 0.472 176.472 176.000 0.000 0.000 0.989 92 Q CA -0.469 55.280 55.803 -0.091 0.000 0.842 92 Q CB 1.271 29.759 28.738 -0.417 0.000 1.262 92 Q HN 0.444 nan 8.270 nan 0.000 0.451 93 T N -0.490 114.168 114.554 0.172 0.000 3.287 93 T HA 0.422 4.771 4.350 -0.000 0.000 0.253 93 T C -0.222 174.697 174.700 0.365 0.000 0.975 93 T CA -0.324 61.917 62.100 0.234 0.000 0.912 93 T CB -0.723 68.272 68.868 0.211 0.000 1.071 93 T HN 0.450 nan 8.240 nan 0.000 0.578 94 F N -1.071 119.011 119.950 0.220 0.000 2.741 94 F HA 0.771 5.298 4.527 -0.000 0.000 0.313 94 F C -1.731 174.163 175.800 0.157 0.000 1.153 94 F CA -2.285 55.768 58.000 0.088 0.000 0.931 94 F CB 0.854 39.761 39.000 -0.155 0.000 1.335 94 F HN 0.113 nan 8.300 nan 0.000 0.460 95 Y N -1.425 118.784 120.300 -0.153 0.000 2.705 95 Y HA 0.770 5.320 4.550 -0.000 0.000 0.332 95 Y C -2.306 173.432 175.900 -0.270 0.000 1.221 95 Y CA -2.464 55.441 58.100 -0.325 0.000 1.059 95 Y CB 0.790 39.073 38.460 -0.294 0.000 1.298 95 Y HN 0.624 nan 8.280 nan 0.000 0.459 96 Y N 1.161 121.552 120.300 0.151 0.000 2.330 96 Y HA 0.724 5.274 4.550 -0.000 0.000 0.336 96 Y C 0.236 176.259 175.900 0.204 0.000 1.036 96 Y CA -0.844 57.276 58.100 0.034 0.000 1.125 96 Y CB 1.786 40.158 38.460 -0.146 0.000 1.194 96 Y HN 0.879 nan 8.280 nan 0.000 0.469 97 A N 3.576 126.585 122.820 0.316 0.000 2.320 97 A HA 0.703 5.023 4.320 -0.000 0.000 0.287 97 A C -0.368 177.434 177.584 0.364 0.000 1.181 97 A CA -0.436 51.799 52.037 0.330 0.000 0.831 97 A CB -0.101 19.055 19.000 0.260 0.000 1.102 97 A HN 0.735 nan 8.150 nan 0.000 0.513 98 V N -1.050 119.069 119.914 0.341 0.000 3.141 98 V HA 0.963 5.083 4.120 -0.000 0.000 0.312 98 V C -0.084 176.191 176.094 0.302 0.000 1.157 98 V CA -0.554 61.932 62.300 0.310 0.000 1.041 98 V CB 1.667 33.646 31.823 0.260 0.000 1.071 98 V HN 1.628 nan 8.190 nan 0.000 0.441 99 A N 1.755 124.721 122.820 0.243 0.000 2.323 99 A HA 0.788 5.108 4.320 -0.000 0.000 0.305 99 A C -0.586 177.026 177.584 0.047 0.000 1.275 99 A CA -0.552 51.565 52.037 0.132 0.000 0.804 99 A CB 0.790 19.924 19.000 0.224 0.000 1.152 99 A HN 1.197 nan 8.150 nan 0.000 0.487 100 V N 3.419 123.338 119.914 0.008 0.000 2.509 100 V HA 0.574 4.694 4.120 -0.000 0.000 0.284 100 V C 0.439 176.553 176.094 0.032 0.000 1.047 100 V CA -0.140 62.197 62.300 0.061 0.000 0.952 100 V CB 1.030 32.931 31.823 0.130 0.000 0.988 100 V HN 0.987 nan 8.190 nan 0.000 0.469 101 V N 1.861 121.812 119.914 0.062 0.000 3.160 101 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 101 V C -0.628 175.468 176.094 0.003 0.000 1.181 101 V CA -1.336 60.967 62.300 0.005 0.000 1.047 101 V CB 2.095 33.822 31.823 -0.161 0.000 1.068 101 V HN 0.712 nan 8.190 nan 0.000 0.441 102 K N 1.053 121.383 120.400 -0.117 0.000 2.174 102 K HA 0.383 4.703 4.320 -0.000 0.000 0.275 102 K C -0.273 176.188 176.600 -0.231 0.000 1.015 102 K CA -0.626 55.483 56.287 -0.296 0.000 0.933 102 K CB 1.395 33.704 32.500 -0.319 0.000 1.025 102 K HN 0.756 nan 8.250 nan 0.000 0.463 103 K N 2.182 122.437 120.400 -0.242 0.000 2.489 103 K HA -0.140 4.180 4.320 -0.000 0.000 0.278 103 K C -0.494 176.022 176.600 -0.141 0.000 1.000 103 K CA 0.652 56.843 56.287 -0.160 0.000 1.012 103 K CB 0.250 32.673 32.500 -0.129 0.000 0.903 103 K HN 0.618 nan 8.250 nan 0.000 0.485 104 D N 1.556 121.884 120.400 -0.120 0.000 3.076 104 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 104 D C 0.556 176.810 176.300 -0.077 0.000 1.156 104 D CA 1.449 55.395 54.000 -0.091 0.000 0.921 104 D CB -1.374 39.385 40.800 -0.069 0.000 1.113 104 D HN 0.669 nan 8.370 nan 0.000 0.418 105 S N -0.558 115.077 115.700 -0.108 0.000 2.555 105 S HA 0.237 4.707 4.470 -0.000 0.000 0.230 105 S C 1.705 176.348 174.600 0.072 0.000 0.978 105 S CA 0.936 59.128 58.200 -0.013 0.000 0.934 105 S CB 0.431 63.654 63.200 0.039 0.000 0.766 105 S HN 0.978 nan 8.310 nan 0.000 0.533 106 G N 1.308 110.086 108.800 -0.036 0.000 2.225 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 106 G C -0.260 174.733 174.900 0.155 0.000 1.060 106 G CA 0.265 45.388 45.100 0.038 0.000 0.833 106 G HN 1.190 nan 8.290 nan 0.000 0.498 107 F N -2.703 117.247 119.950 0.001 0.000 2.641 107 F HA 0.841 5.368 4.527 -0.000 0.000 0.308 107 F C -0.497 175.320 175.800 0.028 0.000 1.105 107 F CA -1.666 56.343 58.000 0.015 0.000 0.964 107 F CB 0.968 39.979 39.000 0.018 0.000 1.294 107 F HN 0.083 nan 8.300 nan 0.000 0.442 108 Q N 1.770 121.695 119.800 0.208 0.000 2.286 108 Q HA 0.370 4.710 4.340 -0.000 0.000 0.250 108 Q C 0.862 177.020 176.000 0.263 0.000 1.021 108 Q CA -0.993 54.889 55.803 0.131 0.000 0.930 108 Q CB 1.648 30.437 28.738 0.085 0.000 1.266 108 Q HN 1.043 nan 8.270 nan 0.000 0.491 109 M N 1.989 121.708 119.600 0.200 0.000 2.144 109 M HA -0.214 4.265 4.480 -0.000 0.000 0.260 109 M C 1.077 177.515 176.300 0.229 0.000 1.067 109 M CA 1.935 57.379 55.300 0.240 0.000 1.095 109 M CB -0.322 32.384 32.600 0.176 0.000 1.365 109 M HN 0.645 nan 8.290 nan 0.000 0.406 110 N N -0.442 118.359 118.700 0.168 0.000 2.434 110 N HA -0.084 4.656 4.740 -0.000 0.000 0.196 110 N C 0.203 175.798 175.510 0.142 0.000 1.183 110 N CA 0.522 53.657 53.050 0.141 0.000 0.849 110 N CB -0.443 38.100 38.487 0.093 0.000 0.992 110 N HN 0.612 nan 8.380 nan 0.000 0.460 111 Q N -0.174 119.734 119.800 0.179 0.000 2.110 111 Q HA 0.335 4.675 4.340 -0.000 0.000 0.232 111 Q C 0.922 176.961 176.000 0.065 0.000 0.810 111 Q CA -0.161 55.717 55.803 0.124 0.000 1.083 111 Q CB 0.575 29.412 28.738 0.164 0.000 1.193 111 Q HN 0.238 nan 8.270 nan 0.000 0.471 112 L N 0.276 121.583 121.223 0.140 0.000 2.376 112 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 112 L C 1.262 177.962 176.870 -0.284 0.000 1.133 112 L CA 0.478 55.379 54.840 0.102 0.000 0.816 112 L CB -0.026 42.322 42.059 0.483 0.000 0.933 112 L HN 0.209 nan 8.230 nan 0.000 0.449 113 R N 0.468 120.624 120.500 -0.574 0.000 2.502 113 R HA 0.088 4.428 4.340 -0.000 0.000 0.292 113 R C 1.052 176.990 176.300 -0.604 0.000 0.998 113 R CA 1.015 56.406 56.100 -1.182 0.000 1.056 113 R CB 0.154 30.024 30.300 -0.716 0.000 0.939 113 R HN 0.304 nan 8.270 nan 0.000 0.411 114 G N 2.919 111.387 108.800 -0.554 0.000 2.176 114 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 114 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 114 G C -0.142 174.667 174.900 -0.152 0.000 0.979 114 G CA 0.169 45.115 45.100 -0.257 0.000 0.641 114 G HN 0.516 nan 8.290 nan 0.000 0.530 115 K N 0.391 120.715 120.400 -0.126 0.000 2.127 115 K HA 0.569 4.889 4.320 -0.000 0.000 0.240 115 K C 0.471 177.097 176.600 0.043 0.000 1.024 115 K CA -0.388 55.820 56.287 -0.131 0.000 0.918 115 K CB 0.667 32.956 32.500 -0.352 0.000 1.108 115 K HN 0.271 nan 8.250 nan 0.000 0.485 116 K N 0.916 121.267 120.400 -0.081 0.000 2.185 116 K HA 0.243 4.563 4.320 -0.000 0.000 0.269 116 K C -0.315 176.128 176.600 -0.262 0.000 0.987 116 K CA -0.401 55.827 56.287 -0.098 0.000 0.865 116 K CB 1.364 33.820 32.500 -0.072 0.000 1.090 116 K HN 0.666 nan 8.250 nan 0.000 0.450 117 S N 0.723 116.177 115.700 -0.411 0.000 2.503 117 S HA 0.478 4.948 4.470 -0.000 0.000 0.301 117 S C -0.432 173.951 174.600 -0.363 0.000 1.087 117 S CA -0.882 56.969 58.200 -0.583 0.000 1.042 117 S CB 0.948 63.464 63.200 -1.140 0.000 1.043 117 S HN 0.572 nan 8.310 nan 0.000 0.489 118 c N 4.299 122.643 118.600 -0.427 0.000 2.301 118 c HA 0.595 5.165 4.570 -0.000 0.000 0.323 118 c C -0.028 173.923 174.090 -0.233 0.000 1.265 118 c CA -0.640 55.542 56.329 -0.245 0.000 1.503 118 c CB -0.918 41.442 42.510 -0.250 0.000 2.195 118 c HN 0.876 nan 8.230 nan 0.000 0.477 119 H N 1.290 120.463 119.070 0.172 0.000 2.529 119 H HA 0.262 4.818 4.556 -0.000 0.000 0.348 119 H C 1.093 176.515 175.328 0.157 0.000 1.152 119 H CA -0.038 56.173 56.048 0.271 0.000 1.202 119 H CB 1.796 31.786 29.762 0.381 0.000 1.562 119 H HN 0.688 nan 8.280 nan 0.000 0.515 120 T N -0.020 114.666 114.554 0.220 0.000 2.821 120 T HA 0.123 4.473 4.350 -0.000 0.000 0.267 120 T C 1.015 175.670 174.700 -0.075 0.000 1.046 120 T CA 0.694 62.776 62.100 -0.029 0.000 1.139 120 T CB 0.128 68.889 68.868 -0.179 0.000 0.871 120 T HN 0.816 nan 8.240 nan 0.000 0.454 121 G N 0.375 109.224 108.800 0.082 0.000 2.361 121 G HA2 0.407 4.367 3.960 -0.000 0.000 0.299 121 G HA3 0.407 4.367 3.960 -0.000 0.000 0.299 121 G C -1.640 173.251 174.900 -0.016 0.000 1.544 121 G CA -0.816 44.321 45.100 0.062 0.000 0.860 121 G HN 0.448 nan 8.290 nan 0.000 0.610 122 L N 1.471 122.570 121.223 -0.207 0.000 2.490 122 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 122 L C 1.646 178.295 176.870 -0.369 0.000 1.201 122 L CA 2.436 56.885 54.840 -0.652 0.000 0.869 122 L CB 0.736 42.432 42.059 -0.605 0.000 1.123 122 L HN 2.412 nan 8.230 nan 0.000 0.484 123 G N 3.227 111.756 108.800 -0.452 0.000 2.184 123 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 123 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 123 G C 0.605 175.575 174.900 0.116 0.000 0.975 123 G CA 0.525 45.614 45.100 -0.018 0.000 0.642 123 G HN 0.686 nan 8.290 nan 0.000 0.536 124 R N 0.469 121.050 120.500 0.134 0.000 2.500 124 R HA 0.601 4.941 4.340 -0.000 0.000 0.275 124 R C 1.614 178.074 176.300 0.266 0.000 1.051 124 R CA 0.017 56.199 56.100 0.137 0.000 1.088 124 R CB 0.844 31.169 30.300 0.041 0.000 1.063 124 R HN 0.148 nan 8.270 nan 0.000 0.511 125 S N 1.604 117.471 115.700 0.280 0.000 2.398 125 S HA -0.275 4.195 4.470 -0.000 0.000 0.220 125 S C 1.915 176.692 174.600 0.295 0.000 1.038 125 S CA 1.880 60.272 58.200 0.320 0.000 1.080 125 S CB -0.306 63.025 63.200 0.217 0.000 1.039 125 S HN 0.794 nan 8.310 nan 0.000 0.419 126 A N 0.880 123.912 122.820 0.354 0.000 1.968 126 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 126 A C 2.211 180.010 177.584 0.358 0.000 1.169 126 A CA 1.487 53.747 52.037 0.372 0.000 0.638 126 A CB -1.029 18.292 19.000 0.536 0.000 0.812 126 A HN 0.546 nan 8.150 nan 0.000 0.446 127 G N -3.125 105.886 108.800 0.352 0.000 2.712 127 G HA2 0.067 4.027 3.960 -0.000 0.000 0.212 127 G HA3 0.067 4.027 3.960 -0.000 0.000 0.212 127 G C 1.082 176.286 174.900 0.507 0.000 1.142 127 G CA 0.804 46.154 45.100 0.417 0.000 0.789 127 G HN 0.611 nan 8.290 nan 0.000 0.535 128 W N -0.421 120.960 121.300 0.136 0.000 5.240 128 W HA 0.044 4.704 4.660 -0.000 0.000 0.175 128 W C 1.265 177.787 176.519 0.005 0.000 1.922 128 W CA 0.177 57.553 57.345 0.052 0.000 2.107 128 W CB -0.360 29.115 29.460 0.025 0.000 0.882 128 W HN 0.042 nan 8.180 nan 0.000 1.029 129 N N 1.787 120.626 118.700 0.230 0.000 2.061 129 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 129 N C 1.533 177.014 175.510 -0.049 0.000 1.030 129 N CA 2.470 55.563 53.050 0.072 0.000 0.856 129 N CB -0.770 37.805 38.487 0.148 0.000 1.023 129 N HN 0.109 nan 8.380 nan 0.000 0.424 130 I N 1.412 122.002 120.570 0.034 0.000 2.162 130 I HA -0.118 4.052 4.170 -0.000 0.000 0.238 130 I C -0.631 175.428 176.117 -0.097 0.000 1.076 130 I CA 1.210 62.517 61.300 0.012 0.000 1.353 130 I CB -2.388 35.675 38.000 0.106 0.000 1.063 130 I HN 0.099 nan 8.210 nan 0.000 0.408 131 P HA -0.118 nan 4.420 nan 0.000 0.216 131 P C 1.934 178.996 177.300 -0.398 0.000 1.153 131 P CA 1.432 64.306 63.100 -0.377 0.000 0.848 131 P CB -0.008 31.115 31.700 -0.961 0.000 0.787 132 I N 0.181 120.445 120.570 -0.511 0.000 2.394 132 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 132 I C 2.680 178.607 176.117 -0.316 0.000 1.136 132 I CA 1.489 62.463 61.300 -0.543 0.000 1.425 132 I CB -2.242 35.152 38.000 -1.011 0.000 1.079 132 I HN 0.009 nan 8.210 nan 0.000 0.425 133 G N 0.997 109.639 108.800 -0.263 0.000 2.422 133 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 133 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 133 G C 1.824 176.653 174.900 -0.117 0.000 1.146 133 G CA 0.338 45.328 45.100 -0.182 0.000 0.769 133 G HN 0.332 nan 8.290 nan 0.000 0.547 134 L N -0.340 120.813 121.223 -0.117 0.000 2.156 134 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 134 L C 2.439 179.256 176.870 -0.089 0.000 1.095 134 L CA 0.408 55.204 54.840 -0.074 0.000 0.770 134 L CB -0.136 41.898 42.059 -0.041 0.000 0.914 134 L HN 0.168 nan 8.230 nan 0.000 0.439 135 L N -2.319 118.806 121.223 -0.163 0.000 2.592 135 L HA -0.064 4.276 4.340 -0.000 0.000 0.227 135 L C 2.162 178.838 176.870 -0.323 0.000 1.127 135 L CA -0.103 54.572 54.840 -0.275 0.000 0.884 135 L CB -0.395 41.409 42.059 -0.426 0.000 1.065 135 L HN 0.126 nan 8.230 nan 0.000 0.457 136 Y N 0.957 121.070 120.300 -0.312 0.000 2.030 136 Y HA -0.432 4.118 4.550 -0.000 0.000 0.272 136 Y C 2.577 178.336 175.900 -0.235 0.000 1.185 136 Y CA 2.065 60.001 58.100 -0.273 0.000 1.120 136 Y CB -0.516 37.825 38.460 -0.198 0.000 0.955 136 Y HN 0.192 nan 8.280 nan 0.000 0.495 137 C N 0.395 119.603 119.300 -0.154 0.000 2.437 137 C HA -0.116 4.344 4.460 -0.000 0.000 0.283 137 C C 2.153 177.010 174.990 -0.221 0.000 1.424 137 C CA 0.877 59.784 59.018 -0.186 0.000 1.782 137 C CB -1.050 26.660 27.740 -0.051 0.000 1.833 137 C HN 0.576 nan 8.230 nan 0.000 0.532 138 D N 0.790 121.028 120.400 -0.271 0.000 2.289 138 D HA 0.081 4.721 4.640 -0.000 0.000 0.207 138 D C 0.800 176.919 176.300 -0.302 0.000 0.966 138 D CA 0.416 54.279 54.000 -0.228 0.000 0.868 138 D CB -0.089 40.574 40.800 -0.230 0.000 0.943 138 D HN 0.464 nan 8.370 nan 0.000 0.514 139 L N 2.921 123.833 121.223 -0.519 0.000 2.483 139 L HA 0.129 4.469 4.340 -0.000 0.000 0.276 139 L C -1.890 174.851 176.870 -0.215 0.000 1.213 139 L CA -1.321 53.260 54.840 -0.432 0.000 0.843 139 L CB -0.113 41.630 42.059 -0.527 0.000 1.107 139 L HN -0.150 nan 8.230 nan 0.000 0.487 140 P HA 0.133 nan 4.420 nan 0.000 0.278 140 P C -0.960 176.289 177.300 -0.085 0.000 1.238 140 P CA -0.472 62.596 63.100 -0.053 0.000 0.794 140 P CB 0.809 32.511 31.700 0.003 0.000 0.955 141 E N 2.779 122.937 120.200 -0.070 0.000 2.366 141 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 141 E C -1.565 175.020 176.600 -0.026 0.000 1.051 141 E CA -1.540 54.824 56.400 -0.061 0.000 0.884 141 E CB -0.111 29.561 29.700 -0.047 0.000 1.006 141 E HN 0.456 nan 8.360 nan 0.000 0.417 142 P HA 0.120 nan 4.420 nan 0.000 0.281 142 P C -0.346 176.933 177.300 -0.035 0.000 1.252 142 P CA -0.179 62.912 63.100 -0.015 0.000 0.778 142 P CB 0.965 32.673 31.700 0.014 0.000 0.895 143 R N 1.236 121.695 120.500 -0.070 0.000 2.313 143 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 143 R C 0.919 177.222 176.300 0.005 0.000 0.958 143 R CA 0.461 56.487 56.100 -0.123 0.000 1.047 143 R CB 0.163 30.262 30.300 -0.335 0.000 0.955 143 R HN 0.457 nan 8.270 nan 0.000 0.481 144 K N 1.859 122.286 120.400 0.044 0.000 2.345 144 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 144 K C -2.436 174.212 176.600 0.080 0.000 0.934 144 K CA -2.040 54.294 56.287 0.079 0.000 0.801 144 K CB 1.684 34.237 32.500 0.088 0.000 1.137 144 K HN -0.202 nan 8.250 nan 0.000 0.424 145 P HA -0.017 nan 4.420 nan 0.000 0.271 145 P C 0.610 177.931 177.300 0.035 0.000 1.216 145 P CA -0.444 62.715 63.100 0.097 0.000 0.776 145 P CB 0.920 32.728 31.700 0.180 0.000 0.881 146 L N 3.429 124.685 121.223 0.055 0.000 2.043 146 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 146 L C 2.148 179.022 176.870 0.008 0.000 1.075 146 L CA 2.078 56.966 54.840 0.080 0.000 0.752 146 L CB -1.068 41.104 42.059 0.188 0.000 0.891 146 L HN 0.355 nan 8.230 nan 0.000 0.432 147 E N -0.348 119.746 120.200 -0.178 0.000 2.097 147 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 147 E C 2.215 178.563 176.600 -0.421 0.000 1.000 147 E CA 1.792 57.926 56.400 -0.442 0.000 0.804 147 E CB -0.274 28.624 29.700 -1.337 0.000 0.740 147 E HN 0.487 nan 8.360 nan 0.000 0.454 148 K N 0.187 120.358 120.400 -0.382 0.000 2.103 148 K HA -0.036 4.283 4.320 -0.000 0.000 0.204 148 K C 2.088 178.715 176.600 0.046 0.000 1.052 148 K CA 1.026 57.318 56.287 0.007 0.000 0.945 148 K CB -0.084 32.540 32.500 0.207 0.000 0.722 148 K HN 0.146 nan 8.250 nan 0.000 0.443 149 A N 0.668 123.490 122.820 0.003 0.000 1.933 149 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 149 A C 2.180 179.767 177.584 0.004 0.000 1.175 149 A CA 1.501 53.528 52.037 -0.016 0.000 0.628 149 A CB -0.531 18.415 19.000 -0.090 0.000 0.814 149 A HN 0.169 nan 8.150 nan 0.000 0.444 150 V N -0.243 119.686 119.914 0.025 0.000 2.358 150 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 150 V C 3.043 179.303 176.094 0.277 0.000 1.047 150 V CA 1.788 64.153 62.300 0.108 0.000 1.035 150 V CB -1.165 30.741 31.823 0.138 0.000 0.658 150 V HN 0.605 nan 8.190 nan 0.000 0.452 151 A N 0.310 123.267 122.820 0.228 0.000 1.933 151 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 151 A C 2.031 179.745 177.584 0.217 0.000 1.175 151 A CA 2.331 54.522 52.037 0.256 0.000 0.628 151 A CB -0.829 18.303 19.000 0.220 0.000 0.814 151 A HN 0.709 nan 8.150 nan 0.000 0.444 152 N N -1.766 117.029 118.700 0.158 0.000 2.216 152 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 152 N C 1.554 177.122 175.510 0.096 0.000 1.017 152 N CA 1.212 54.330 53.050 0.112 0.000 0.861 152 N CB -0.227 38.309 38.487 0.081 0.000 0.986 152 N HN 0.519 nan 8.380 nan 0.000 0.428 153 F N 1.304 121.196 119.950 -0.097 0.000 2.075 153 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 153 F C 0.440 176.086 175.800 -0.256 0.000 1.113 153 F CA 1.019 58.867 58.000 -0.254 0.000 1.218 153 F CB -0.216 38.506 39.000 -0.463 0.000 0.984 153 F HN -0.209 nan 8.300 nan 0.000 0.472 154 F N 0.074 120.078 119.950 0.091 0.000 2.375 154 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 154 F C 1.574 177.359 175.800 -0.025 0.000 1.176 154 F CA -0.185 57.804 58.000 -0.017 0.000 1.142 154 F CB 0.397 39.495 39.000 0.163 0.000 1.275 154 F HN -0.111 nan 8.300 nan 0.000 0.544 155 S N -0.531 115.276 115.700 0.178 0.000 2.561 155 S HA 0.605 5.075 4.470 -0.000 0.000 0.245 155 S C 0.073 174.734 174.600 0.101 0.000 1.001 155 S CA 0.041 58.291 58.200 0.085 0.000 1.002 155 S CB -0.629 62.580 63.200 0.015 0.000 0.805 155 S HN 1.257 nan 8.310 nan 0.000 0.458 156 G N 0.495 109.391 108.800 0.160 0.000 2.397 156 G HA2 0.375 4.335 3.960 -0.000 0.000 0.453 156 G HA3 0.375 4.335 3.960 -0.000 0.000 0.453 156 G C -0.800 174.175 174.900 0.125 0.000 1.579 156 G CA -0.304 44.874 45.100 0.131 0.000 0.906 156 G HN 1.265 nan 8.290 nan 0.000 0.675 157 S N -1.238 114.552 115.700 0.151 0.000 2.688 157 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 157 S C -0.861 173.848 174.600 0.182 0.000 1.175 157 S CA -0.392 57.898 58.200 0.150 0.000 0.818 157 S CB 1.878 65.237 63.200 0.266 0.000 1.157 157 S HN 2.300 nan 8.310 nan 0.000 0.482 158 c N 1.611 120.343 118.600 0.220 0.000 2.356 158 c HA 0.857 5.427 4.570 -0.000 0.000 0.324 158 c C -0.047 174.239 174.090 0.326 0.000 1.167 158 c CA 0.287 56.757 56.329 0.235 0.000 1.420 158 c CB -0.398 42.229 42.510 0.195 0.000 2.036 158 c HN 1.236 nan 8.230 nan 0.000 0.435 159 A N 7.820 130.797 122.820 0.262 0.000 2.842 159 A HA 0.657 4.977 4.320 -0.000 0.000 0.339 159 A C -2.756 174.907 177.584 0.132 0.000 1.177 159 A CA -1.150 51.002 52.037 0.191 0.000 0.797 159 A CB 0.138 19.168 19.000 0.051 0.000 1.094 159 A HN 0.705 nan 8.150 nan 0.000 0.474 160 P HA 0.176 nan 4.420 nan 0.000 0.263 160 P C 0.501 177.908 177.300 0.179 0.000 1.175 160 P CA 0.519 63.768 63.100 0.248 0.000 0.761 160 P CB 0.219 32.185 31.700 0.443 0.000 0.794 161 c N 0.777 119.471 118.600 0.157 0.000 5.461 161 c HA -0.120 4.450 4.570 -0.000 0.000 0.227 161 c C 1.192 175.317 174.090 0.059 0.000 1.350 161 c CA 0.251 56.650 56.329 0.117 0.000 1.285 161 c CB -2.511 40.114 42.510 0.190 0.000 2.111 161 c HN 0.800 nan 8.230 nan 0.000 0.625 162 A N 0.836 123.683 122.820 0.045 0.000 2.351 162 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 162 A C 0.230 177.895 177.584 0.134 0.000 1.087 162 A CA 0.579 52.658 52.037 0.071 0.000 0.798 162 A CB 0.205 19.239 19.000 0.058 0.000 1.033 162 A HN 0.491 nan 8.150 nan 0.000 0.488 163 D N 1.776 122.296 120.400 0.200 0.000 2.374 163 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 163 D C 1.362 177.706 176.300 0.073 0.000 1.229 163 D CA 0.634 54.688 54.000 0.090 0.000 0.895 163 D CB 0.857 41.660 40.800 0.004 0.000 1.046 163 D HN 0.554 nan 8.370 nan 0.000 0.498 164 G N 3.009 111.847 108.800 0.063 0.000 2.498 164 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 164 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 164 G C 1.405 176.307 174.900 0.003 0.000 1.119 164 G CA 0.677 45.815 45.100 0.064 0.000 0.766 164 G HN 0.480 nan 8.290 nan 0.000 0.552 165 T N 0.909 115.431 114.554 -0.053 0.000 2.770 165 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 165 T C 1.891 176.494 174.700 -0.162 0.000 1.039 165 T CA 1.435 63.485 62.100 -0.084 0.000 1.142 165 T CB -0.156 68.661 68.868 -0.085 0.000 0.868 165 T HN 0.198 nan 8.240 nan 0.000 0.435 166 D N 0.343 120.539 120.400 -0.340 0.000 2.213 166 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 166 D C -0.031 175.864 176.300 -0.676 0.000 0.961 166 D CA 0.685 54.300 54.000 -0.641 0.000 0.853 166 D CB -0.015 40.121 40.800 -1.106 0.000 0.967 166 D HN 0.390 nan 8.370 nan 0.000 0.496 167 F N 0.625 120.604 119.950 0.048 0.000 2.523 167 F HA 0.295 4.822 4.527 -0.000 0.000 0.322 167 F C -1.646 174.197 175.800 0.071 0.000 1.361 167 F CA -2.448 55.592 58.000 0.067 0.000 1.151 167 F CB 1.106 40.152 39.000 0.077 0.000 1.391 167 F HN -0.183 nan 8.300 nan 0.000 0.566 168 P HA -0.246 nan 4.420 nan 0.000 0.216 168 P C 0.831 178.221 177.300 0.150 0.000 1.150 168 P CA 1.737 64.912 63.100 0.124 0.000 0.843 168 P CB 0.366 32.113 31.700 0.080 0.000 0.787 169 Q N -0.267 119.637 119.800 0.174 0.000 2.291 169 Q HA -0.018 4.322 4.340 -0.000 0.000 0.206 169 Q C 2.295 178.413 176.000 0.196 0.000 0.976 169 Q CA 0.875 56.781 55.803 0.171 0.000 0.875 169 Q CB -0.878 27.965 28.738 0.176 0.000 0.927 169 Q HN 0.306 nan 8.270 nan 0.000 0.450 170 L N -0.715 120.642 121.223 0.224 0.000 2.551 170 L HA -0.042 4.298 4.340 -0.000 0.000 0.228 170 L C 0.628 177.616 176.870 0.196 0.000 1.153 170 L CA 0.189 55.163 54.840 0.224 0.000 0.851 170 L CB 0.025 42.216 42.059 0.219 0.000 0.959 170 L HN 0.377 nan 8.230 nan 0.000 0.451 171 c N -1.834 116.869 118.600 0.172 0.000 3.255 171 c HA 0.091 4.661 4.570 -0.000 0.000 0.282 171 c C 2.164 176.337 174.090 0.139 0.000 1.441 171 c CA -0.664 55.757 56.329 0.154 0.000 1.785 171 c CB -0.313 42.275 42.510 0.130 0.000 2.583 171 c HN 0.485 nan 8.230 nan 0.000 0.615 172 Q N 0.869 120.750 119.800 0.136 0.000 2.181 172 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 172 Q C 1.458 177.528 176.000 0.117 0.000 0.980 172 Q CA 1.510 57.382 55.803 0.114 0.000 0.862 172 Q CB 0.086 28.888 28.738 0.106 0.000 0.905 172 Q HN 0.527 nan 8.270 nan 0.000 0.429 173 L N -0.605 120.699 121.223 0.135 0.000 2.567 173 L HA 0.092 4.432 4.340 -0.000 0.000 0.225 173 L C 0.428 177.461 176.870 0.272 0.000 1.119 173 L CA 0.297 55.229 54.840 0.153 0.000 0.871 173 L CB 0.714 42.819 42.059 0.077 0.000 1.036 173 L HN 0.440 nan 8.230 nan 0.000 0.459 174 c N -3.757 114.984 118.600 0.235 0.000 3.430 174 c HA 0.469 5.039 4.570 -0.000 0.000 0.268 174 c C -2.695 171.482 174.090 0.146 0.000 1.101 174 c CA -2.255 54.216 56.329 0.237 0.000 1.286 174 c CB -0.362 42.341 42.510 0.322 0.000 1.795 174 c HN 0.014 nan 8.230 nan 0.000 0.569 175 P HA 0.242 nan 4.420 nan 0.000 0.259 175 P C 1.342 178.682 177.300 0.067 0.000 1.155 175 P CA 3.008 66.155 63.100 0.078 0.000 0.759 175 P CB 0.142 31.875 31.700 0.056 0.000 0.753 176 G N 2.723 111.563 108.800 0.067 0.000 2.258 176 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.233 176 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.233 176 G C 0.557 175.499 174.900 0.070 0.000 1.006 176 G CA -0.196 44.937 45.100 0.054 0.000 0.620 176 G HN 0.666 nan 8.290 nan 0.000 0.511 177 c N 1.144 119.804 118.600 0.100 0.000 4.028 177 c HA 0.012 4.582 4.570 -0.000 0.000 0.300 177 c C 1.845 176.000 174.090 0.107 0.000 1.399 177 c CA 0.474 56.878 56.329 0.126 0.000 2.051 177 c CB -2.107 40.477 42.510 0.122 0.000 1.318 177 c HN 2.032 nan 8.230 nan 0.000 0.696 178 G N -0.275 108.574 108.800 0.083 0.000 2.321 178 G HA2 0.220 4.180 3.960 -0.000 0.000 0.237 178 G HA3 0.220 4.180 3.960 -0.000 0.000 0.237 178 G C 0.549 175.457 174.900 0.014 0.000 1.282 178 G CA 0.481 45.598 45.100 0.028 0.000 0.886 178 G HN 1.028 nan 8.290 nan 0.000 0.528 179 c N 3.459 122.018 118.600 -0.068 0.000 2.365 179 c HA 0.683 5.253 4.570 -0.000 0.000 0.386 179 c C 0.943 174.680 174.090 -0.589 0.000 1.357 179 c CA 0.034 56.286 56.329 -0.130 0.000 1.747 179 c CB -2.818 39.710 42.510 0.030 0.000 2.487 179 c HN 0.999 nan 8.230 nan 0.000 0.585 180 S N -1.341 113.766 115.700 -0.988 0.000 2.636 180 S HA 0.259 4.728 4.470 -0.000 0.000 0.266 180 S C 0.536 174.712 174.600 -0.707 0.000 1.147 180 S CA 0.377 57.951 58.200 -1.043 0.000 0.815 180 S CB 0.518 63.489 63.200 -0.381 0.000 1.119 180 S HN 0.473 nan 8.310 nan 0.000 0.470 181 T N -0.185 114.242 114.554 -0.213 0.000 3.155 181 T HA 0.115 4.465 4.350 -0.000 0.000 0.264 181 T C 1.624 176.432 174.700 0.179 0.000 1.160 181 T CA 0.783 62.987 62.100 0.173 0.000 1.075 181 T CB -0.815 68.254 68.868 0.336 0.000 0.921 181 T HN 0.513 nan 8.240 nan 0.000 0.533 182 L N 0.635 121.880 121.223 0.036 0.000 2.201 182 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 182 L C 1.349 178.241 176.870 0.037 0.000 1.105 182 L CA 0.540 55.397 54.840 0.028 0.000 0.775 182 L CB -0.426 41.605 42.059 -0.048 0.000 0.913 182 L HN 0.320 nan 8.230 nan 0.000 0.440 183 N N 0.666 119.388 118.700 0.036 0.000 2.406 183 N HA -0.014 4.726 4.740 -0.000 0.000 0.251 183 N C 0.931 176.513 175.510 0.120 0.000 1.069 183 N CA -0.149 52.941 53.050 0.067 0.000 0.947 183 N CB 1.171 39.727 38.487 0.114 0.000 1.111 183 N HN 0.217 nan 8.380 nan 0.000 0.497 184 Q N 2.831 122.631 119.800 -0.001 0.000 2.364 184 Q HA -0.142 4.197 4.340 -0.000 0.000 0.209 184 Q C -0.163 175.920 176.000 0.138 0.000 0.977 184 Q CA 1.425 57.221 55.803 -0.012 0.000 0.885 184 Q CB -0.186 28.436 28.738 -0.193 0.000 0.941 184 Q HN 0.571 nan 8.270 nan 0.000 0.464 185 Y N -0.328 120.066 120.300 0.156 0.000 2.571 185 Y HA 0.294 4.844 4.550 -0.000 0.000 0.275 185 Y C -0.251 175.763 175.900 0.190 0.000 1.179 185 Y CA -2.049 56.137 58.100 0.143 0.000 1.242 185 Y CB -0.193 38.332 38.460 0.109 0.000 1.126 185 Y HN 0.153 nan 8.280 nan 0.000 0.524 186 F N 0.885 120.963 119.950 0.213 0.000 2.375 186 F HA 0.582 5.109 4.527 -0.000 0.000 0.333 186 F C 0.912 176.787 175.800 0.125 0.000 1.104 186 F CA 0.503 58.595 58.000 0.153 0.000 1.149 186 F CB 0.532 39.606 39.000 0.124 0.000 1.190 186 F HN 0.268 nan 8.300 nan 0.000 0.533 187 G N 4.310 112.576 108.800 -0.890 0.000 2.782 187 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.228 187 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.228 187 G C -0.175 174.579 174.900 -0.244 0.000 1.372 187 G CA -0.017 44.654 45.100 -0.716 0.000 0.862 187 G HN 0.804 nan 8.290 nan 0.000 0.547 188 Y N 0.404 120.640 120.300 -0.106 0.000 2.097 188 Y HA -0.095 4.455 4.550 -0.000 0.000 0.282 188 Y C 3.424 179.331 175.900 0.012 0.000 1.152 188 Y CA 2.478 60.553 58.100 -0.042 0.000 1.136 188 Y CB -0.790 37.614 38.460 -0.093 0.000 0.975 188 Y HN 0.441 nan 8.280 nan 0.000 0.498 189 S N -0.489 115.326 115.700 0.193 0.000 2.453 189 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 189 S C 2.284 177.012 174.600 0.213 0.000 1.005 189 S CA 0.793 59.098 58.200 0.174 0.000 0.949 189 S CB -0.690 62.575 63.200 0.109 0.000 0.774 189 S HN 0.645 nan 8.310 nan 0.000 0.510 190 G N 1.430 110.342 108.800 0.187 0.000 2.394 190 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 190 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 190 G C 1.545 176.566 174.900 0.201 0.000 1.165 190 G CA 0.702 45.956 45.100 0.258 0.000 0.784 190 G HN 0.540 nan 8.290 nan 0.000 0.535 191 A N 0.349 123.241 122.820 0.120 0.000 1.933 191 A HA 0.071 4.390 4.320 -0.000 0.000 0.218 191 A C 2.150 179.725 177.584 -0.015 0.000 1.175 191 A CA 1.504 53.559 52.037 0.030 0.000 0.628 191 A CB -0.536 18.504 19.000 0.066 0.000 0.814 191 A HN 0.380 nan 8.150 nan 0.000 0.444 192 F N 0.636 120.559 119.950 -0.044 0.000 2.134 192 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 192 F C 2.130 177.883 175.800 -0.077 0.000 1.097 192 F CA 2.072 60.022 58.000 -0.084 0.000 1.264 192 F CB -0.144 38.795 39.000 -0.101 0.000 1.001 192 F HN 0.200 nan 8.300 nan 0.000 0.479 193 K N -0.431 119.942 120.400 -0.044 0.000 2.097 193 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 193 K C 2.466 178.914 176.600 -0.253 0.000 1.049 193 K CA 1.402 57.660 56.287 -0.049 0.000 0.933 193 K CB -0.736 31.916 32.500 0.254 0.000 0.717 193 K HN 0.487 nan 8.250 nan 0.000 0.442 194 c N 0.815 119.068 118.600 -0.578 0.000 2.413 194 c HA -0.102 4.468 4.570 -0.000 0.000 0.277 194 c C 2.472 176.256 174.090 -0.511 0.000 1.265 194 c CA 0.836 56.544 56.329 -1.036 0.000 1.752 194 c CB -0.888 41.028 42.510 -0.990 0.000 1.998 194 c HN 0.626 nan 8.230 nan 0.000 0.489 195 L N 1.553 122.524 121.223 -0.419 0.000 2.044 195 L HA 0.022 4.361 4.340 -0.000 0.000 0.205 195 L C 2.604 179.307 176.870 -0.279 0.000 1.075 195 L CA 2.414 57.063 54.840 -0.319 0.000 0.747 195 L CB -1.135 40.738 42.059 -0.311 0.000 0.903 195 L HN 0.387 nan 8.230 nan 0.000 0.435 196 K N -0.619 119.526 120.400 -0.425 0.000 2.063 196 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 196 K C 1.556 178.092 176.600 -0.107 0.000 1.048 196 K CA 1.980 58.117 56.287 -0.249 0.000 0.928 196 K CB -0.208 32.081 32.500 -0.352 0.000 0.713 196 K HN 0.385 nan 8.250 nan 0.000 0.442 197 D N -1.016 119.326 120.400 -0.096 0.000 2.310 197 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 197 D C 1.090 177.373 176.300 -0.028 0.000 0.965 197 D CA 1.308 55.301 54.000 -0.012 0.000 0.879 197 D CB 0.292 41.145 40.800 0.088 0.000 0.921 197 D HN 0.589 nan 8.370 nan 0.000 0.510 198 G N -0.179 108.575 108.800 -0.076 0.000 2.159 198 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.227 198 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.227 198 G C 1.200 176.063 174.900 -0.062 0.000 0.986 198 G CA 0.613 45.675 45.100 -0.063 0.000 0.651 198 G HN 0.496 nan 8.290 nan 0.000 0.523 199 A N -0.218 122.549 122.820 -0.089 0.000 1.897 199 A HA 0.578 4.897 4.320 -0.000 0.000 0.215 199 A C 1.751 179.273 177.584 -0.103 0.000 1.181 199 A CA 2.294 54.286 52.037 -0.076 0.000 0.620 199 A CB -0.250 18.692 19.000 -0.098 0.000 0.821 199 A HN 1.860 nan 8.150 nan 0.000 0.443 200 G N -2.147 106.557 108.800 -0.161 0.000 2.644 200 G HA2 0.469 4.429 3.960 -0.000 0.000 0.307 200 G HA3 0.469 4.429 3.960 -0.000 0.000 0.307 200 G C -0.535 174.289 174.900 -0.126 0.000 1.250 200 G CA -0.054 44.951 45.100 -0.159 0.000 0.996 200 G HN 0.037 nan 8.290 nan 0.000 0.489 201 D N -1.357 118.975 120.400 -0.114 0.000 2.392 201 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 201 D C 0.241 176.579 176.300 0.063 0.000 1.046 201 D CA 0.562 54.560 54.000 -0.004 0.000 0.865 201 D CB 1.666 42.429 40.800 -0.062 0.000 0.969 201 D HN 0.136 nan 8.370 nan 0.000 0.509 202 V N 0.171 120.007 119.914 -0.130 0.000 2.932 202 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 202 V C -1.829 173.979 176.094 -0.477 0.000 1.147 202 V CA -0.774 61.373 62.300 -0.255 0.000 0.951 202 V CB 2.094 33.729 31.823 -0.313 0.000 1.031 202 V HN 0.026 nan 8.190 nan 0.000 0.426 203 A N 5.662 128.224 122.820 -0.430 0.000 2.319 203 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 203 A C -1.249 176.138 177.584 -0.328 0.000 1.152 203 A CA -0.344 51.491 52.037 -0.336 0.000 0.783 203 A CB 0.724 19.662 19.000 -0.104 0.000 1.184 203 A HN 0.730 nan 8.150 nan 0.000 0.474 204 F N 3.226 123.174 119.950 -0.003 0.000 2.368 204 F HA 0.453 4.979 4.527 -0.000 0.000 0.362 204 F C 0.798 176.700 175.800 0.169 0.000 1.137 204 F CA -0.117 57.938 58.000 0.091 0.000 1.161 204 F CB 0.927 39.980 39.000 0.088 0.000 1.265 204 F HN 0.526 nan 8.300 nan 0.000 0.530 205 V N 0.231 120.344 119.914 0.332 0.000 3.329 205 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 205 V C -0.635 175.642 176.094 0.306 0.000 1.375 205 V CA -1.317 61.200 62.300 0.362 0.000 1.015 205 V CB 1.764 33.735 31.823 0.248 0.000 1.155 205 V HN 0.456 nan 8.190 nan 0.000 0.479 206 K N -0.429 120.021 120.400 0.083 0.000 2.245 206 K HA 0.494 4.814 4.320 -0.000 0.000 0.234 206 K C 1.165 177.688 176.600 -0.128 0.000 1.021 206 K CA 0.009 56.283 56.287 -0.021 0.000 0.898 206 K CB 0.919 33.184 32.500 -0.393 0.000 1.163 206 K HN 0.899 nan 8.250 nan 0.000 0.459 207 H N -0.224 118.750 119.070 -0.159 0.000 2.456 207 H HA -0.094 4.462 4.556 -0.000 0.000 0.296 207 H C 1.167 176.314 175.328 -0.301 0.000 1.079 207 H CA 1.841 57.688 56.048 -0.334 0.000 1.322 207 H CB -0.174 29.099 29.762 -0.814 0.000 1.388 207 H HN 0.670 nan 8.280 nan 0.000 0.538 208 S N 0.176 115.371 115.700 -0.841 0.000 2.501 208 S HA -0.028 4.441 4.470 -0.000 0.000 0.220 208 S C 1.772 176.179 174.600 -0.321 0.000 0.997 208 S CA 0.445 58.338 58.200 -0.511 0.000 0.919 208 S CB -0.354 62.423 63.200 -0.705 0.000 0.778 208 S HN 0.382 nan 8.310 nan 0.000 0.523 209 T N 3.232 117.534 114.554 -0.420 0.000 2.635 209 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 209 T C 1.571 175.912 174.700 -0.597 0.000 1.040 209 T CA 1.766 63.612 62.100 -0.423 0.000 1.156 209 T CB -0.574 68.109 68.868 -0.308 0.000 0.863 209 T HN 0.487 nan 8.240 nan 0.000 0.430 210 I N -0.015 120.120 120.570 -0.725 0.000 2.361 210 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 210 I C 1.654 177.276 176.117 -0.824 0.000 1.133 210 I CA 1.377 62.018 61.300 -1.098 0.000 1.413 210 I CB -0.119 37.296 38.000 -0.975 0.000 1.073 210 I HN 0.149 nan 8.210 nan 0.000 0.424 211 F N 1.138 120.861 119.950 -0.378 0.000 2.293 211 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 211 F C 2.338 177.987 175.800 -0.252 0.000 1.086 211 F CA 1.077 58.922 58.000 -0.257 0.000 1.375 211 F CB -0.442 38.441 39.000 -0.195 0.000 1.045 211 F HN 0.099 nan 8.300 nan 0.000 0.516 212 E N -0.412 119.689 120.200 -0.164 0.000 2.427 212 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 212 E C 1.330 177.820 176.600 -0.182 0.000 1.028 212 E CA 0.412 56.714 56.400 -0.163 0.000 0.864 212 E CB -0.074 29.510 29.700 -0.193 0.000 0.813 212 E HN 0.453 nan 8.360 nan 0.000 0.514 213 N N -0.257 118.265 118.700 -0.296 0.000 2.273 213 N HA 0.129 4.869 4.740 -0.000 0.000 0.192 213 N C -0.218 175.196 175.510 -0.160 0.000 1.132 213 N CA 0.254 53.162 53.050 -0.237 0.000 0.887 213 N CB 1.323 39.595 38.487 -0.359 0.000 1.048 213 N HN 0.029 nan 8.380 nan 0.000 0.490 214 L N 0.919 122.013 121.223 -0.216 0.000 2.471 214 L HA 0.432 4.772 4.340 -0.000 0.000 0.263 214 L C 0.805 177.627 176.870 -0.081 0.000 0.985 214 L CA -0.336 54.433 54.840 -0.118 0.000 0.868 214 L CB 1.909 43.884 42.059 -0.141 0.000 1.203 214 L HN -0.113 nan 8.230 nan 0.000 0.429 215 A N 2.560 125.362 122.820 -0.030 0.000 2.014 215 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 215 A C 0.792 178.387 177.584 0.019 0.000 1.163 215 A CA 0.889 52.926 52.037 0.000 0.000 0.652 215 A CB -0.208 18.792 19.000 -0.000 0.000 0.808 215 A HN 0.686 nan 8.150 nan 0.000 0.449 216 N N -0.101 118.609 118.700 0.015 0.000 2.426 216 N HA 0.150 4.890 4.740 -0.000 0.000 0.275 216 N C 0.491 176.020 175.510 0.031 0.000 1.019 216 N CA -0.179 52.887 53.050 0.027 0.000 0.941 216 N CB 1.612 40.115 38.487 0.026 0.000 1.123 216 N HN 0.350 nan 8.380 nan 0.000 0.486 217 K N 2.219 122.646 120.400 0.045 0.000 2.103 217 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 217 K C 1.610 178.237 176.600 0.045 0.000 1.048 217 K CA 1.301 57.619 56.287 0.053 0.000 0.930 217 K CB 0.011 32.549 32.500 0.064 0.000 0.716 217 K HN 0.618 nan 8.250 nan 0.000 0.444 218 A N 1.526 124.370 122.820 0.040 0.000 1.940 218 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 218 A C 1.600 179.216 177.584 0.053 0.000 1.176 218 A CA 2.054 54.114 52.037 0.039 0.000 0.631 218 A CB -0.406 18.613 19.000 0.031 0.000 0.814 218 A HN 0.403 nan 8.150 nan 0.000 0.446 219 D N -0.797 119.640 120.400 0.063 0.000 2.162 219 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 219 D C 2.143 178.545 176.300 0.172 0.000 0.967 219 D CA 0.767 54.831 54.000 0.106 0.000 0.840 219 D CB -0.306 40.551 40.800 0.095 0.000 0.972 219 D HN 0.448 nan 8.370 nan 0.000 0.482 220 R N 0.862 121.414 120.500 0.087 0.000 2.148 220 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 220 R C 1.247 177.630 176.300 0.140 0.000 1.103 220 R CA 0.696 56.834 56.100 0.063 0.000 0.983 220 R CB -0.012 30.218 30.300 -0.116 0.000 0.874 220 R HN 0.151 nan 8.270 nan 0.000 0.451 221 D N 0.801 121.257 120.400 0.094 0.000 2.351 221 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 221 D C 1.374 177.703 176.300 0.049 0.000 0.968 221 D CA 0.868 54.907 54.000 0.065 0.000 0.899 221 D CB 0.101 40.925 40.800 0.039 0.000 0.907 221 D HN 0.194 nan 8.370 nan 0.000 0.514 222 Q N -0.387 119.457 119.800 0.074 0.000 2.403 222 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 222 Q C -0.243 175.576 176.000 -0.301 0.000 0.932 222 Q CA 0.241 55.986 55.803 -0.098 0.000 0.945 222 Q CB 0.326 28.983 28.738 -0.136 0.000 1.045 222 Q HN 0.394 nan 8.270 nan 0.000 0.511 223 Y N -0.511 119.777 120.300 -0.019 0.000 2.602 223 Y HA 0.435 4.985 4.550 -0.000 0.000 0.342 223 Y C 0.360 176.241 175.900 -0.032 0.000 1.029 223 Y CA -0.950 57.138 58.100 -0.020 0.000 1.080 223 Y CB 1.721 40.194 38.460 0.022 0.000 1.284 223 Y HN -0.160 nan 8.280 nan 0.000 0.485 224 E N 0.583 120.855 120.200 0.119 0.000 2.460 224 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 224 E C -1.777 174.854 176.600 0.053 0.000 1.010 224 E CA -0.999 55.431 56.400 0.050 0.000 0.838 224 E CB 2.820 32.507 29.700 -0.023 0.000 1.448 224 E HN 0.360 nan 8.360 nan 0.000 0.462 225 L N 1.346 122.594 121.223 0.042 0.000 2.354 225 L HA 0.509 4.848 4.340 -0.000 0.000 0.269 225 L C -0.783 176.105 176.870 0.031 0.000 1.005 225 L CA -0.921 53.955 54.840 0.060 0.000 0.819 225 L CB 1.250 43.372 42.059 0.105 0.000 1.311 225 L HN 0.274 nan 8.230 nan 0.000 0.423 226 L N 1.915 123.168 121.223 0.049 0.000 2.276 226 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 226 L C -0.485 176.432 176.870 0.078 0.000 1.061 226 L CA -0.422 54.449 54.840 0.051 0.000 0.807 226 L CB 1.166 43.284 42.059 0.099 0.000 1.177 226 L HN 0.663 nan 8.230 nan 0.000 0.429 227 c N 2.969 121.597 118.600 0.047 0.000 2.358 227 c HA 0.299 4.869 4.570 -0.000 0.000 0.354 227 c C 1.948 176.060 174.090 0.037 0.000 1.183 227 c CA -0.841 55.507 56.329 0.032 0.000 2.150 227 c CB 1.228 43.739 42.510 0.002 0.000 2.361 227 c HN 0.816 nan 8.230 nan 0.000 0.535 228 L N 1.469 122.702 121.223 0.015 0.000 2.265 228 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 228 L C 1.946 178.826 176.870 0.016 0.000 1.117 228 L CA 1.413 56.265 54.840 0.020 0.000 0.782 228 L CB -0.461 41.594 42.059 -0.006 0.000 0.914 228 L HN 0.825 nan 8.230 nan 0.000 0.441 229 D N -1.321 119.082 120.400 0.005 0.000 2.325 229 D HA -0.121 4.519 4.640 -0.000 0.000 0.234 229 D C 0.055 176.364 176.300 0.015 0.000 1.122 229 D CA -0.067 53.935 54.000 0.005 0.000 0.850 229 D CB -0.423 40.373 40.800 -0.006 0.000 0.921 229 D HN 0.185 nan 8.370 nan 0.000 0.513 230 N N 0.295 119.012 118.700 0.028 0.000 2.758 230 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 230 N C -0.478 175.044 175.510 0.020 0.000 1.076 230 N CA 1.414 54.486 53.050 0.037 0.000 0.696 230 N CB -1.961 36.550 38.487 0.041 0.000 0.979 230 N HN 0.696 nan 8.380 nan 0.000 0.550 231 T N -3.178 111.381 114.554 0.009 0.000 2.838 231 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 231 T C -0.076 174.616 174.700 -0.013 0.000 1.113 231 T CA -0.949 61.148 62.100 -0.006 0.000 1.008 231 T CB 2.742 71.605 68.868 -0.008 0.000 1.259 231 T HN 0.167 nan 8.240 nan 0.000 0.520 232 R N 0.238 120.722 120.500 -0.027 0.000 2.778 232 R HA 0.754 5.094 4.340 -0.000 0.000 0.277 232 R C -0.707 175.582 176.300 -0.018 0.000 0.977 232 R CA -1.044 55.036 56.100 -0.032 0.000 0.950 232 R CB 2.116 32.376 30.300 -0.068 0.000 1.165 232 R HN 0.605 nan 8.270 nan 0.000 0.474 233 K N 1.296 121.694 120.400 -0.003 0.000 2.512 233 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 233 K C -2.761 173.854 176.600 0.024 0.000 0.966 233 K CA -2.110 54.181 56.287 0.006 0.000 0.851 233 K CB 2.316 34.820 32.500 0.006 0.000 1.395 233 K HN 0.255 nan 8.250 nan 0.000 0.440 234 P HA -0.092 nan 4.420 nan 0.000 0.268 234 P C 0.915 178.268 177.300 0.090 0.000 1.208 234 P CA -0.282 62.848 63.100 0.051 0.000 0.777 234 P CB 0.478 32.205 31.700 0.045 0.000 0.875 235 V N -1.018 118.957 119.914 0.101 0.000 2.867 235 V HA -0.201 3.919 4.120 -0.000 0.000 0.260 235 V C 0.707 177.013 176.094 0.353 0.000 1.099 235 V CA 1.873 64.259 62.300 0.143 0.000 1.122 235 V CB -1.414 30.384 31.823 -0.041 0.000 0.708 235 V HN 0.346 nan 8.190 nan 0.000 0.490 236 D N 0.505 121.094 120.400 0.316 0.000 2.347 236 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 236 D C 1.503 177.821 176.300 0.029 0.000 0.985 236 D CA 0.757 54.965 54.000 0.348 0.000 0.879 236 D CB -0.089 40.849 40.800 0.230 0.000 0.919 236 D HN 0.618 nan 8.370 nan 0.000 0.526 237 E N 0.068 120.275 120.200 0.012 0.000 2.411 237 E HA 0.021 4.371 4.350 -0.000 0.000 0.204 237 E C 0.438 176.954 176.600 -0.139 0.000 1.059 237 E CA -0.293 56.030 56.400 -0.129 0.000 1.112 237 E CB -0.014 29.654 29.700 -0.054 0.000 1.168 237 E HN 0.533 nan 8.360 nan 0.000 0.445 238 Y N -0.039 120.272 120.300 0.017 0.000 2.315 238 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 238 Y C 1.587 177.405 175.900 -0.136 0.000 1.154 238 Y CA 0.743 58.837 58.100 -0.011 0.000 1.229 238 Y CB -0.378 38.104 38.460 0.037 0.000 0.980 238 Y HN -0.129 nan 8.280 nan 0.000 0.540 239 K N 0.130 120.180 120.400 -0.584 0.000 2.280 239 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 239 K C 0.311 176.872 176.600 -0.065 0.000 1.047 239 K CA 1.404 57.416 56.287 -0.457 0.000 0.942 239 K CB -0.097 32.118 32.500 -0.475 0.000 0.739 239 K HN 0.506 nan 8.250 nan 0.000 0.457 240 D N -0.826 119.527 120.400 -0.078 0.000 2.571 240 D HA 0.065 4.705 4.640 -0.000 0.000 0.239 240 D C -0.652 175.609 176.300 -0.065 0.000 1.267 240 D CA 0.099 54.063 54.000 -0.060 0.000 0.823 240 D CB 0.624 41.381 40.800 -0.071 0.000 1.056 240 D HN 0.031 nan 8.370 nan 0.000 0.494 241 c N 2.632 121.221 118.600 -0.019 0.000 3.079 241 c HA 0.141 4.711 4.570 -0.000 0.000 0.246 241 c C -0.754 173.397 174.090 0.101 0.000 1.025 241 c CA -0.464 55.863 56.329 -0.002 0.000 1.081 241 c CB -0.925 41.604 42.510 0.032 0.000 1.757 241 c HN 0.425 nan 8.230 nan 0.000 0.646 242 H N 0.442 119.561 119.070 0.082 0.000 2.894 242 H HA 0.508 5.064 4.556 -0.000 0.000 0.368 242 H C 0.004 175.424 175.328 0.152 0.000 1.181 242 H CA -0.864 55.274 56.048 0.150 0.000 1.146 242 H CB 0.983 30.862 29.762 0.194 0.000 1.839 242 H HN 0.286 nan 8.280 nan 0.000 0.557 243 L N 0.141 121.548 121.223 0.306 0.000 2.209 243 L HA 0.343 4.683 4.340 -0.000 0.000 0.207 243 L C 0.903 177.919 176.870 0.243 0.000 1.094 243 L CA 1.149 56.114 54.840 0.208 0.000 0.790 243 L CB 0.006 42.190 42.059 0.209 0.000 0.932 243 L HN 0.830 nan 8.230 nan 0.000 0.447 244 A N -0.980 122.085 122.820 0.409 0.000 2.522 244 A HA 0.478 4.798 4.320 -0.000 0.000 0.291 244 A C -1.601 176.140 177.584 0.261 0.000 1.039 244 A CA -0.662 51.582 52.037 0.346 0.000 0.643 244 A CB 0.842 19.945 19.000 0.173 0.000 1.310 244 A HN 0.044 nan 8.150 nan 0.000 0.436 245 Q N -0.017 119.839 119.800 0.093 0.000 2.256 245 Q HA 0.620 4.960 4.340 -0.000 0.000 0.257 245 Q C -0.408 175.480 176.000 -0.186 0.000 0.936 245 Q CA -0.828 54.896 55.803 -0.132 0.000 0.903 245 Q CB 2.325 30.923 28.738 -0.233 0.000 1.263 245 Q HN 1.217 nan 8.270 nan 0.000 0.440 246 V N -0.816 118.879 119.914 -0.365 0.000 3.040 246 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 246 V C -2.837 172.982 176.094 -0.457 0.000 1.115 246 V CA -3.084 58.901 62.300 -0.524 0.000 0.998 246 V CB 1.682 33.105 31.823 -0.667 0.000 1.042 246 V HN 0.563 nan 8.190 nan 0.000 0.433 247 P HA 0.254 nan 4.420 nan 0.000 0.272 247 P C 0.004 177.435 177.300 0.219 0.000 1.223 247 P CA 0.122 63.158 63.100 -0.105 0.000 0.784 247 P CB 0.485 32.059 31.700 -0.210 0.000 0.923 248 S N 1.548 117.529 115.700 0.468 0.000 2.584 248 S HA 0.106 4.575 4.470 -0.000 0.000 0.270 248 S C 0.161 175.212 174.600 0.753 0.000 1.346 248 S CA -0.336 58.324 58.200 0.767 0.000 1.018 248 S CB -0.217 63.320 63.200 0.563 0.000 0.899 248 S HN 0.407 nan 8.310 nan 0.000 0.542 249 H N 0.773 120.187 119.070 0.572 0.000 2.771 249 H HA 0.364 4.920 4.556 -0.000 0.000 0.364 249 H C 0.548 176.085 175.328 0.348 0.000 1.133 249 H CA 0.483 56.786 56.048 0.425 0.000 1.423 249 H CB 0.658 30.660 29.762 0.400 0.000 1.425 249 H HN 0.879 nan 8.280 nan 0.000 0.606 250 T N -1.225 113.535 114.554 0.344 0.000 2.916 250 T HA 0.336 4.686 4.350 -0.000 0.000 0.305 250 T C -0.534 174.280 174.700 0.191 0.000 1.119 250 T CA -1.031 61.187 62.100 0.196 0.000 1.008 250 T CB 1.150 69.939 68.868 -0.133 0.000 1.129 250 T HN 0.242 nan 8.240 nan 0.000 0.480 251 V N 2.806 122.847 119.914 0.211 0.000 2.614 251 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 251 V C 0.797 176.919 176.094 0.046 0.000 1.049 251 V CA -0.353 62.054 62.300 0.177 0.000 1.038 251 V CB 0.788 32.764 31.823 0.254 0.000 0.980 251 V HN 0.960 nan 8.190 nan 0.000 0.481 252 V N 2.118 122.030 119.914 -0.003 0.000 2.919 252 V HA 1.090 5.210 4.120 -0.000 0.000 0.316 252 V C -0.113 175.948 176.094 -0.055 0.000 1.077 252 V CA -0.397 61.892 62.300 -0.018 0.000 0.977 252 V CB 1.598 33.426 31.823 0.009 0.000 1.039 252 V HN 1.219 nan 8.190 nan 0.000 0.441 253 A N 2.398 125.199 122.820 -0.032 0.000 2.588 253 A HA 0.798 5.118 4.320 -0.000 0.000 0.290 253 A C -0.413 177.161 177.584 -0.016 0.000 1.136 253 A CA -1.203 50.811 52.037 -0.039 0.000 0.681 253 A CB 1.335 20.318 19.000 -0.028 0.000 1.282 253 A HN 0.910 nan 8.150 nan 0.000 0.421 254 R N 0.196 120.685 120.500 -0.018 0.000 2.679 254 R HA 0.283 4.623 4.340 -0.000 0.000 0.269 254 R C 1.401 177.704 176.300 0.004 0.000 1.076 254 R CA 0.542 56.637 56.100 -0.008 0.000 1.160 254 R CB 0.583 30.875 30.300 -0.012 0.000 1.054 254 R HN 0.882 nan 8.270 nan 0.000 0.507 255 S N 1.679 117.384 115.700 0.009 0.000 2.425 255 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 255 S C 0.968 175.576 174.600 0.013 0.000 1.024 255 S CA 0.300 58.510 58.200 0.017 0.000 0.951 255 S CB 0.214 63.427 63.200 0.022 0.000 0.796 255 S HN 0.579 nan 8.310 nan 0.000 0.498 256 M N 1.825 121.429 119.600 0.006 0.000 2.205 256 M HA 0.543 5.023 4.480 -0.000 0.000 0.344 256 M C 0.540 176.842 176.300 0.004 0.000 1.085 256 M CA 0.384 55.687 55.300 0.006 0.000 1.001 256 M CB 1.058 33.659 32.600 0.002 0.000 1.626 256 M HN 0.492 nan 8.290 nan 0.000 0.442 257 G N 3.228 112.032 108.800 0.008 0.000 2.356 257 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.296 257 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.296 257 G C 0.482 175.386 174.900 0.006 0.000 1.022 257 G CA 0.427 45.532 45.100 0.008 0.000 0.961 257 G HN 1.113 nan 8.290 nan 0.000 0.510 258 G N -0.641 108.164 108.800 0.010 0.000 2.712 258 G HA2 0.281 4.240 3.960 -0.000 0.000 0.212 258 G HA3 0.281 4.240 3.960 -0.000 0.000 0.212 258 G C 0.970 175.879 174.900 0.014 0.000 1.142 258 G CA 0.640 45.744 45.100 0.006 0.000 0.789 258 G HN 1.025 nan 8.290 nan 0.000 0.535 259 K N 0.114 120.531 120.400 0.027 0.000 3.160 259 K HA -0.194 4.126 4.320 -0.000 0.000 0.280 259 K C 1.646 178.286 176.600 0.066 0.000 1.154 259 K CA 0.843 57.156 56.287 0.043 0.000 0.822 259 K CB -0.959 31.563 32.500 0.037 0.000 1.239 259 K HN 0.626 nan 8.250 nan 0.000 0.489 260 E N 1.469 121.708 120.200 0.065 0.000 2.160 260 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 260 E C 1.243 177.930 176.600 0.146 0.000 0.991 260 E CA 2.216 58.670 56.400 0.090 0.000 0.810 260 E CB -0.174 29.563 29.700 0.062 0.000 0.742 260 E HN 0.616 nan 8.360 nan 0.000 0.466 261 D N 1.690 122.167 120.400 0.130 0.000 2.117 261 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 261 D C 2.369 178.785 176.300 0.193 0.000 0.982 261 D CA 0.845 54.949 54.000 0.173 0.000 0.828 261 D CB -0.774 40.100 40.800 0.124 0.000 0.967 261 D HN 0.315 nan 8.370 nan 0.000 0.464 262 L N -0.059 121.245 121.223 0.135 0.000 2.156 262 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 262 L C 2.773 179.724 176.870 0.136 0.000 1.095 262 L CA 0.456 55.363 54.840 0.112 0.000 0.770 262 L CB -0.276 41.831 42.059 0.080 0.000 0.914 262 L HN -0.049 nan 8.230 nan 0.000 0.439 263 I N -0.887 119.784 120.570 0.168 0.000 2.252 263 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 263 I C 2.458 178.718 176.117 0.239 0.000 1.102 263 I CA 1.566 62.994 61.300 0.213 0.000 1.385 263 I CB -0.370 37.744 38.000 0.189 0.000 1.064 263 I HN 0.514 nan 8.210 nan 0.000 0.414 264 W N 2.350 123.696 121.300 0.076 0.000 2.381 264 W HA -0.223 4.437 4.660 -0.000 0.000 0.301 264 W C 2.281 178.848 176.519 0.081 0.000 1.205 264 W CA 1.700 59.084 57.345 0.066 0.000 1.285 264 W CB -0.100 29.399 29.460 0.065 0.000 1.133 264 W HN 0.215 nan 8.180 nan 0.000 0.521 265 E N 0.796 120.955 120.200 -0.068 0.000 2.058 265 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 265 E C 2.333 178.838 176.600 -0.158 0.000 0.997 265 E CA 1.806 58.100 56.400 -0.176 0.000 0.801 265 E CB -0.518 29.180 29.700 -0.003 0.000 0.746 265 E HN 0.245 nan 8.360 nan 0.000 0.450 266 L N 0.841 122.044 121.223 -0.034 0.000 1.989 266 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 266 L C 2.215 179.101 176.870 0.026 0.000 1.071 266 L CA 1.711 56.568 54.840 0.028 0.000 0.749 266 L CB -0.416 41.709 42.059 0.110 0.000 0.890 266 L HN 0.225 nan 8.230 nan 0.000 0.431 267 L N -0.481 120.713 121.223 -0.049 0.000 2.141 267 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 267 L C 2.320 179.099 176.870 -0.152 0.000 1.094 267 L CA 1.274 56.028 54.840 -0.143 0.000 0.763 267 L CB -0.748 41.025 42.059 -0.476 0.000 0.908 267 L HN 0.423 nan 8.230 nan 0.000 0.437 268 N N 0.097 118.494 118.700 -0.506 0.000 2.142 268 N HA -0.184 4.555 4.740 -0.000 0.000 0.186 268 N C 1.913 177.290 175.510 -0.221 0.000 1.023 268 N CA 1.328 54.032 53.050 -0.577 0.000 0.852 268 N CB 0.062 37.833 38.487 -1.193 0.000 0.998 268 N HN 0.282 nan 8.380 nan 0.000 0.424 269 Q N -0.628 119.080 119.800 -0.153 0.000 2.119 269 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 269 Q C 1.985 178.051 176.000 0.111 0.000 0.972 269 Q CA 1.278 57.074 55.803 -0.011 0.000 0.847 269 Q CB -0.136 28.633 28.738 0.052 0.000 0.903 269 Q HN 0.481 nan 8.270 nan 0.000 0.433 270 A N 1.765 124.681 122.820 0.159 0.000 1.902 270 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 270 A C 2.075 179.749 177.584 0.150 0.000 1.181 270 A CA 1.693 53.907 52.037 0.294 0.000 0.623 270 A CB -0.594 18.662 19.000 0.426 0.000 0.818 270 A HN 0.528 nan 8.150 nan 0.000 0.443 271 Q N -0.611 119.242 119.800 0.088 0.000 2.224 271 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 271 Q C 1.548 177.527 176.000 -0.035 0.000 0.970 271 Q CA 1.525 57.340 55.803 0.019 0.000 0.865 271 Q CB -0.330 28.458 28.738 0.083 0.000 0.922 271 Q HN 0.740 nan 8.270 nan 0.000 0.445 272 E N 0.156 120.306 120.200 -0.083 0.000 2.072 272 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 272 E C 2.074 178.495 176.600 -0.298 0.000 0.982 272 E CA 0.899 57.188 56.400 -0.185 0.000 0.803 272 E CB 0.049 29.598 29.700 -0.251 0.000 0.755 272 E HN 0.533 nan 8.360 nan 0.000 0.453 273 H N -1.125 117.754 119.070 -0.318 0.000 2.343 273 H HA -0.021 4.535 4.556 -0.000 0.000 0.303 273 H C 0.935 175.783 175.328 -0.801 0.000 1.068 273 H CA 1.048 56.682 56.048 -0.690 0.000 1.359 273 H CB 0.227 29.298 29.762 -1.152 0.000 1.402 273 H HN 0.153 nan 8.280 nan 0.000 0.515 274 F N -0.058 119.960 119.950 0.112 0.000 2.735 274 F HA 0.332 4.859 4.527 -0.000 0.000 0.308 274 F C 1.491 177.169 175.800 -0.202 0.000 1.112 274 F CA -0.351 57.636 58.000 -0.022 0.000 1.235 274 F CB 0.052 39.106 39.000 0.089 0.000 1.027 274 F HN -0.030 nan 8.300 nan 0.000 0.528 275 G N 0.136 108.904 108.800 -0.052 0.000 2.529 275 G HA2 0.089 4.049 3.960 -0.000 0.000 0.277 275 G HA3 0.089 4.049 3.960 -0.000 0.000 0.277 275 G C 0.111 175.000 174.900 -0.017 0.000 1.383 275 G CA -0.623 44.438 45.100 -0.065 0.000 1.050 275 G HN -0.125 nan 8.290 nan 0.000 0.526 276 K N 1.441 121.872 120.400 0.053 0.000 2.437 276 K HA -0.002 4.318 4.320 -0.000 0.000 0.277 276 K C -0.018 176.557 176.600 -0.043 0.000 1.073 276 K CA 0.634 56.898 56.287 -0.039 0.000 1.105 276 K CB 0.010 32.411 32.500 -0.166 0.000 0.881 276 K HN 0.587 nan 8.250 nan 0.000 0.475 277 D N 2.546 122.914 120.400 -0.053 0.000 2.837 277 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 277 D C 0.558 176.843 176.300 -0.025 0.000 1.152 277 D CA 0.737 54.714 54.000 -0.038 0.000 0.736 277 D CB -0.115 40.668 40.800 -0.029 0.000 1.084 277 D HN 0.478 nan 8.370 nan 0.000 0.429 278 K N -0.360 120.026 120.400 -0.024 0.000 2.276 278 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 278 K C 1.053 177.655 176.600 0.003 0.000 1.052 278 K CA 0.380 56.653 56.287 -0.024 0.000 0.984 278 K CB 0.738 33.206 32.500 -0.053 0.000 0.836 278 K HN 0.190 nan 8.250 nan 0.000 0.490 279 S N 0.319 116.047 115.700 0.046 0.000 2.536 279 S HA 0.355 4.825 4.470 -0.000 0.000 0.287 279 S C 0.141 174.780 174.600 0.066 0.000 1.101 279 S CA -0.626 57.638 58.200 0.107 0.000 0.950 279 S CB 1.284 64.674 63.200 0.317 0.000 1.056 279 S HN -0.133 nan 8.310 nan 0.000 0.481 280 K N 2.429 122.866 120.400 0.063 0.000 2.404 280 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 280 K C 0.527 177.146 176.600 0.032 0.000 1.023 280 K CA 0.519 56.825 56.287 0.032 0.000 1.094 280 K CB 0.177 32.697 32.500 0.034 0.000 0.841 280 K HN 0.572 nan 8.250 nan 0.000 0.523 281 E N -0.809 119.422 120.200 0.053 0.000 2.201 281 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 281 E C -0.397 176.062 176.600 -0.234 0.000 0.957 281 E CA 0.290 56.683 56.400 -0.012 0.000 0.858 281 E CB 0.316 30.067 29.700 0.086 0.000 0.816 281 E HN 0.045 nan 8.360 nan 0.000 0.475 282 F N 0.160 119.852 119.950 -0.430 0.000 2.641 282 F HA 0.460 4.987 4.527 -0.000 0.000 0.308 282 F C -1.830 173.819 175.800 -0.252 0.000 1.105 282 F CA -0.855 56.794 58.000 -0.585 0.000 0.964 282 F CB 1.669 39.895 39.000 -1.290 0.000 1.294 282 F HN -0.339 nan 8.300 nan 0.000 0.442 283 Q N 4.497 123.587 119.800 -1.183 0.000 2.321 283 Q HA 0.459 4.799 4.340 -0.000 0.000 0.270 283 Q C -0.183 175.088 176.000 -1.215 0.000 1.032 283 Q CA -0.610 54.684 55.803 -0.847 0.000 0.784 283 Q CB 2.140 30.590 28.738 -0.480 0.000 1.264 283 Q HN 0.660 nan 8.270 nan 0.000 0.448 284 L N 0.922 121.578 121.223 -0.945 0.000 2.156 284 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 284 L C 0.483 176.833 176.870 -0.868 0.000 1.095 284 L CA 1.463 55.684 54.840 -1.031 0.000 0.770 284 L CB -0.037 41.173 42.059 -1.415 0.000 0.914 284 L HN 0.675 nan 8.230 nan 0.000 0.439 285 F N -1.110 118.650 119.950 -0.316 0.000 2.730 285 F HA 0.367 4.894 4.527 -0.000 0.000 0.295 285 F C 0.787 176.458 175.800 -0.215 0.000 1.143 285 F CA -0.488 57.365 58.000 -0.245 0.000 1.367 285 F CB -0.662 38.138 39.000 -0.333 0.000 0.970 285 F HN 0.018 nan 8.300 nan 0.000 0.514 286 S N -1.858 113.761 115.700 -0.134 0.000 2.636 286 S HA 0.755 5.225 4.470 -0.000 0.000 0.266 286 S C -0.815 173.682 174.600 -0.171 0.000 1.147 286 S CA -0.731 57.395 58.200 -0.122 0.000 0.815 286 S CB 1.997 65.120 63.200 -0.129 0.000 1.119 286 S HN 0.012 nan 8.310 nan 0.000 0.470 287 S N 0.536 116.162 115.700 -0.123 0.000 2.556 287 S HA 0.599 5.069 4.470 -0.000 0.000 0.280 287 S C -2.644 171.868 174.600 -0.147 0.000 1.141 287 S CA -0.826 57.306 58.200 -0.115 0.000 0.883 287 S CB 1.717 64.917 63.200 0.001 0.000 1.103 287 S HN 0.660 nan 8.310 nan 0.000 0.453 288 P HA 0.094 nan 4.420 nan 0.000 0.237 288 P C 0.458 177.537 177.300 -0.369 0.000 1.178 288 P CA 0.592 63.497 63.100 -0.324 0.000 0.766 288 P CB -0.155 31.317 31.700 -0.381 0.000 0.876 289 H N -0.778 118.298 119.070 0.011 0.000 2.575 289 H HA 0.413 4.969 4.556 -0.000 0.000 0.267 289 H C 1.357 176.637 175.328 -0.079 0.000 0.966 289 H CA 1.018 57.081 56.048 0.024 0.000 1.165 289 H CB 0.790 30.613 29.762 0.102 0.000 1.433 289 H HN 0.212 nan 8.280 nan 0.000 0.544 290 G N 0.337 109.131 108.800 -0.010 0.000 2.356 290 G HA2 0.095 4.055 3.960 -0.000 0.000 0.300 290 G HA3 0.095 4.055 3.960 -0.000 0.000 0.300 290 G C -1.487 173.407 174.900 -0.010 0.000 1.331 290 G CA -1.083 43.978 45.100 -0.064 0.000 0.905 290 G HN 0.010 nan 8.290 nan 0.000 0.587 291 K N 0.344 120.748 120.400 0.006 0.000 2.123 291 K HA 0.524 4.844 4.320 -0.000 0.000 0.259 291 K C -0.501 176.147 176.600 0.079 0.000 0.960 291 K CA -0.480 55.825 56.287 0.030 0.000 0.872 291 K CB 1.194 33.707 32.500 0.022 0.000 1.079 291 K HN 0.497 nan 8.250 nan 0.000 0.440 292 D N 1.101 121.552 120.400 0.085 0.000 2.837 292 D HA -0.190 4.450 4.640 -0.000 0.000 0.230 292 D C -0.627 175.762 176.300 0.148 0.000 1.152 292 D CA 0.923 55.003 54.000 0.133 0.000 0.736 292 D CB -1.267 39.631 40.800 0.164 0.000 1.084 292 D HN 0.386 nan 8.370 nan 0.000 0.429 293 L N 0.309 121.600 121.223 0.114 0.000 2.313 293 L HA 0.260 4.600 4.340 -0.000 0.000 0.282 293 L C 2.000 178.874 176.870 0.006 0.000 1.092 293 L CA -0.441 54.458 54.840 0.099 0.000 0.831 293 L CB 0.566 42.690 42.059 0.107 0.000 1.159 293 L HN 0.153 nan 8.230 nan 0.000 0.442 294 L N 1.494 122.687 121.223 -0.051 0.000 3.737 294 L HA -0.336 4.003 4.340 -0.000 0.000 0.370 294 L C -0.324 176.160 176.870 -0.643 0.000 0.709 294 L CA 1.449 56.063 54.840 -0.377 0.000 2.983 294 L CB -1.136 40.504 42.059 -0.698 0.000 0.704 294 L HN 0.417 nan 8.230 nan 0.000 0.728 295 F N -0.892 119.179 119.950 0.202 0.000 2.629 295 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 295 F C 0.362 176.299 175.800 0.227 0.000 1.081 295 F CA -1.006 57.170 58.000 0.293 0.000 0.954 295 F CB 1.172 40.392 39.000 0.368 0.000 1.337 295 F HN -0.268 nan 8.300 nan 0.000 0.474 296 K N 0.755 121.386 120.400 0.384 0.000 2.298 296 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 296 K C -0.030 176.640 176.600 0.118 0.000 1.032 296 K CA -0.184 56.203 56.287 0.167 0.000 0.958 296 K CB 0.651 33.151 32.500 -0.000 0.000 0.978 296 K HN 0.506 nan 8.250 nan 0.000 0.472 297 D N 0.439 120.859 120.400 0.034 0.000 2.218 297 D HA -0.139 4.500 4.640 -0.000 0.000 0.204 297 D C 1.526 177.748 176.300 -0.131 0.000 0.976 297 D CA 1.382 55.370 54.000 -0.020 0.000 0.853 297 D CB 0.042 40.809 40.800 -0.055 0.000 0.939 297 D HN 0.530 nan 8.370 nan 0.000 0.481 298 S N -0.544 115.046 115.700 -0.183 0.000 2.561 298 S HA 0.228 4.698 4.470 -0.000 0.000 0.225 298 S C 1.039 175.594 174.600 -0.074 0.000 0.977 298 S CA -0.052 58.026 58.200 -0.204 0.000 0.926 298 S CB -0.073 62.889 63.200 -0.395 0.000 0.769 298 S HN 0.215 nan 8.310 nan 0.000 0.533 299 A N 1.039 123.725 122.820 -0.225 0.000 2.407 299 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 299 A C 0.406 177.265 177.584 -1.208 0.000 1.082 299 A CA -0.223 51.432 52.037 -0.636 0.000 0.785 299 A CB 0.066 18.536 19.000 -0.883 0.000 1.020 299 A HN 0.515 nan 8.150 nan 0.000 0.489 300 H N -0.194 118.096 119.070 -1.300 0.000 2.827 300 H HA 0.431 4.987 4.556 -0.000 0.000 0.269 300 H C 0.917 175.406 175.328 -1.399 0.000 1.031 300 H CA 0.898 56.291 56.048 -1.092 0.000 1.202 300 H CB 0.943 30.413 29.762 -0.487 0.000 1.511 300 H HN 1.057 nan 8.280 nan 0.000 0.517 301 G N -1.044 106.560 108.800 -1.994 0.000 2.323 301 G HA2 0.299 4.259 3.960 -0.000 0.000 0.291 301 G HA3 0.299 4.259 3.960 -0.000 0.000 0.291 301 G C -1.872 172.244 174.900 -1.307 0.000 1.278 301 G CA -0.915 43.307 45.100 -1.464 0.000 0.860 301 G HN -0.020 nan 8.290 nan 0.000 0.504 302 F N -0.535 119.407 119.950 -0.014 0.000 2.577 302 F HA 0.854 5.381 4.527 -0.000 0.000 0.318 302 F C 0.149 176.297 175.800 0.581 0.000 1.065 302 F CA -0.924 57.244 58.000 0.280 0.000 0.929 302 F CB 2.316 41.512 39.000 0.326 0.000 1.237 302 F HN 0.326 nan 8.300 nan 0.000 0.468 303 L N 1.693 123.318 121.223 0.670 0.000 2.401 303 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 303 L C -0.465 176.439 176.870 0.057 0.000 0.991 303 L CA -0.986 54.064 54.840 0.351 0.000 0.818 303 L CB 2.443 44.645 42.059 0.238 0.000 1.321 303 L HN 0.541 nan 8.230 nan 0.000 0.413 304 K N 1.539 121.642 120.400 -0.495 0.000 2.298 304 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 304 K C -0.715 175.730 176.600 -0.258 0.000 1.032 304 K CA -0.506 55.380 56.287 -0.668 0.000 0.958 304 K CB 1.249 32.940 32.500 -1.349 0.000 0.978 304 K HN 0.318 nan 8.250 nan 0.000 0.472 305 V N 6.495 126.327 119.914 -0.136 0.000 2.686 305 V HA 0.109 4.228 4.120 -0.000 0.000 0.295 305 V C -1.949 174.112 176.094 -0.055 0.000 1.055 305 V CA -1.514 60.766 62.300 -0.033 0.000 1.050 305 V CB 0.799 32.605 31.823 -0.028 0.000 0.984 305 V HN 0.850 nan 8.190 nan 0.000 0.482 306 P HA 0.115 nan 4.420 nan 0.000 0.267 306 P C -2.557 174.737 177.300 -0.010 0.000 1.201 306 P CA -0.738 62.353 63.100 -0.015 0.000 0.775 306 P CB -0.290 31.421 31.700 0.017 0.000 0.854 307 P HA -0.034 nan 4.420 nan 0.000 0.260 307 P C 0.127 177.435 177.300 0.013 0.000 1.172 307 P CA 0.567 63.664 63.100 -0.005 0.000 0.760 307 P CB 0.055 31.752 31.700 -0.004 0.000 0.773 308 R N -0.277 120.233 120.500 0.017 0.000 3.932 308 R HA -0.243 4.097 4.340 -0.000 0.000 0.318 308 R C 0.503 176.828 176.300 0.041 0.000 1.219 308 R CA 0.500 56.617 56.100 0.029 0.000 0.889 308 R CB -2.073 28.244 30.300 0.028 0.000 1.309 308 R HN 0.522 nan 8.270 nan 0.000 0.537 309 M N 2.488 122.115 119.600 0.045 0.000 2.239 309 M HA -0.007 4.473 4.480 -0.000 0.000 0.348 309 M C 0.542 176.888 176.300 0.077 0.000 1.239 309 M CA 0.428 55.768 55.300 0.068 0.000 1.114 309 M CB 0.464 33.119 32.600 0.092 0.000 1.641 309 M HN 0.124 nan 8.290 nan 0.000 0.453 310 D N 3.671 124.120 120.400 0.082 0.000 2.432 310 D HA 0.460 5.099 4.640 -0.000 0.000 0.258 310 D C 0.727 177.071 176.300 0.072 0.000 1.146 310 D CA -0.206 53.844 54.000 0.083 0.000 1.015 310 D CB 0.702 41.555 40.800 0.088 0.000 1.107 310 D HN 0.600 nan 8.370 nan 0.000 0.529 311 A N 0.295 123.125 122.820 0.017 0.000 1.883 311 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 311 A C 1.912 179.505 177.584 0.015 0.000 1.186 311 A CA 1.592 53.648 52.037 0.032 0.000 0.624 311 A CB -0.796 18.198 19.000 -0.010 0.000 0.822 311 A HN 0.608 nan 8.150 nan 0.000 0.444 312 K N -1.157 119.103 120.400 -0.234 0.000 2.057 312 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 312 K C 2.056 178.676 176.600 0.033 0.000 1.049 312 K CA 1.499 57.733 56.287 -0.088 0.000 0.931 312 K CB -0.276 32.124 32.500 -0.167 0.000 0.714 312 K HN 0.374 nan 8.250 nan 0.000 0.440 313 M N -0.324 119.301 119.600 0.041 0.000 2.132 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 313 M C 2.192 178.547 176.300 0.091 0.000 1.065 313 M CA 1.442 56.783 55.300 0.069 0.000 1.122 313 M CB -0.964 31.676 32.600 0.067 0.000 1.365 313 M HN 0.141 nan 8.290 nan 0.000 0.411 314 Y N 1.416 121.741 120.300 0.042 0.000 2.145 314 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 314 Y C 2.086 178.037 175.900 0.085 0.000 1.145 314 Y CA 1.652 59.790 58.100 0.063 0.000 1.148 314 Y CB -0.533 37.971 38.460 0.074 0.000 0.981 314 Y HN 0.094 nan 8.280 nan 0.000 0.507 315 L N 0.140 121.360 121.223 -0.005 0.000 2.083 315 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 315 L C 1.247 178.091 176.870 -0.044 0.000 1.083 315 L CA 0.901 55.727 54.840 -0.023 0.000 0.752 315 L CB -1.223 40.996 42.059 0.267 0.000 0.899 315 L HN 0.520 nan 8.230 nan 0.000 0.433 316 G N -2.423 106.377 108.800 0.001 0.000 2.675 316 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.686 316 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.686 316 G C -0.280 174.674 174.900 0.090 0.000 1.215 316 G CA -0.135 44.984 45.100 0.031 0.000 0.777 316 G HN 0.024 nan 8.290 nan 0.000 0.638 317 Y N 0.350 120.640 120.300 -0.017 0.000 2.207 317 Y HA -0.104 4.446 4.550 -0.000 0.000 0.287 317 Y C 2.679 178.564 175.900 -0.025 0.000 1.156 317 Y CA 2.818 60.906 58.100 -0.021 0.000 1.182 317 Y CB 0.031 38.477 38.460 -0.023 0.000 0.979 317 Y HN 0.859 nan 8.280 nan 0.000 0.521 318 E N -1.336 118.872 120.200 0.014 0.000 2.038 318 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 318 E C 2.068 178.622 176.600 -0.078 0.000 1.000 318 E CA 1.610 57.979 56.400 -0.050 0.000 0.803 318 E CB -0.607 29.101 29.700 0.014 0.000 0.750 318 E HN 0.570 nan 8.360 nan 0.000 0.448 319 Y N 0.663 120.876 120.300 -0.146 0.000 2.200 319 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 319 Y C 2.095 177.864 175.900 -0.217 0.000 1.137 319 Y CA 1.106 59.115 58.100 -0.152 0.000 1.163 319 Y CB -0.290 38.105 38.460 -0.109 0.000 0.988 319 Y HN -0.077 nan 8.280 nan 0.000 0.518 320 V N -0.596 119.152 119.914 -0.276 0.000 2.343 320 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 320 V C 2.245 178.040 176.094 -0.498 0.000 1.051 320 V CA 2.470 64.518 62.300 -0.421 0.000 1.036 320 V CB -1.097 30.599 31.823 -0.212 0.000 0.654 320 V HN 0.436 nan 8.190 nan 0.000 0.451 321 T N 0.195 114.445 114.554 -0.506 0.000 2.788 321 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 321 T C 2.039 176.515 174.700 -0.374 0.000 1.044 321 T CA 1.438 63.248 62.100 -0.483 0.000 1.139 321 T CB -0.355 68.171 68.868 -0.571 0.000 0.867 321 T HN 0.577 nan 8.240 nan 0.000 0.454 322 A N 1.146 123.743 122.820 -0.371 0.000 1.902 322 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 322 A C 2.262 179.611 177.584 -0.393 0.000 1.181 322 A CA 1.135 52.977 52.037 -0.324 0.000 0.623 322 A CB -0.670 18.172 19.000 -0.262 0.000 0.818 322 A HN 0.519 nan 8.150 nan 0.000 0.443 323 I N -1.108 119.127 120.570 -0.558 0.000 2.233 323 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 323 I C 2.773 178.657 176.117 -0.387 0.000 1.093 323 I CA 1.217 62.199 61.300 -0.531 0.000 1.380 323 I CB -0.356 37.152 38.000 -0.820 0.000 1.067 323 I HN 0.282 nan 8.210 nan 0.000 0.413 324 R N 0.653 120.924 120.500 -0.382 0.000 2.096 324 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 324 R C 2.054 178.225 176.300 -0.214 0.000 1.127 324 R CA 1.563 57.520 56.100 -0.239 0.000 0.968 324 R CB -0.418 29.764 30.300 -0.196 0.000 0.861 324 R HN 0.357 nan 8.270 nan 0.000 0.440 325 N N 0.758 119.309 118.700 -0.249 0.000 2.142 325 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 325 N C 1.556 176.866 175.510 -0.332 0.000 1.023 325 N CA 0.731 53.634 53.050 -0.244 0.000 0.852 325 N CB -0.208 38.145 38.487 -0.223 0.000 0.998 325 N HN 0.063 nan 8.380 nan 0.000 0.424 326 L N 0.884 121.900 121.223 -0.346 0.000 2.046 326 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 326 L C 0.669 177.294 176.870 -0.408 0.000 1.077 326 L CA 1.419 55.995 54.840 -0.440 0.000 0.747 326 L CB -0.200 41.684 42.059 -0.291 0.000 0.896 326 L HN 0.052 nan 8.230 nan 0.000 0.432 327 R N 0.000 120.360 120.500 -0.234 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 327 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535