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 2wkn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AETLIKVDLN QSPYDNPQVH NRWHPDIPMA VWVEPGAEFK LETYDWTGGA DATA SEQUENCE IKNDDSAEDV RDVDLSTVHF LSGPVGVKGA EPGDLLVVDL LDIGARDDSL DATA SEQUENCE WGFNGFFSKQ NGGGFLDEHF PLAQKSIWDF HGMFTKSRHI PGVNFAGLIH DATA SEQUENCE PGLIGCLPDP KMLASWNERE TGLIATDPDR IPGLANPPNA TTAHMGQMQG DATA SEQUENCE EARDKAAAEG ARTVPPREHG GNCDIKDLSR GSRVFFPVYV DGAGLSVGDL DATA SEQUENCE HFSQGDGEIT FCGAIEMAGW VHMKVSLIKG GMAKYGIKNP IFKPSPMTPN DATA SEQUENCE YKDYLIFEGI SVDEKGKQHY LDVTVAYRQA CLNAIEYLKK FGYSGAQAYS DATA SEQUENCE LLGTAPVQGH ISGVVDVPNA CATLWLPTEI FDFDINPTAE GPQKIITGGV DATA SEQUENCE DLPIAQDK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.502 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 2 A CB 0.000 18.872 19.000 -0.214 0.000 0.831 3 E N 0.557 120.729 120.200 -0.047 0.000 2.313 3 E HA 0.557 5.291 4.350 0.640 0.000 0.272 3 E C -0.640 175.955 176.600 -0.008 0.000 1.038 3 E CA -0.460 55.920 56.400 -0.033 0.000 0.863 3 E CB 0.913 30.610 29.700 -0.007 0.000 1.060 3 E HN 0.334 nan 8.360 nan 0.000 0.402 4 T N 3.831 118.368 114.554 -0.029 0.000 2.738 4 T HA 0.141 4.875 4.350 0.640 0.000 0.294 4 T C 0.928 175.638 174.700 0.016 0.000 0.914 4 T CA -0.337 61.764 62.100 0.000 0.000 1.052 4 T CB 0.146 68.992 68.868 -0.037 0.000 0.897 4 T HN 0.448 nan 8.240 nan 0.000 0.522 5 L N 3.250 124.497 121.223 0.040 0.000 2.446 5 L HA 0.354 5.078 4.340 0.640 0.000 0.219 5 L C 0.494 177.356 176.870 -0.014 0.000 1.116 5 L CA 0.761 55.588 54.840 -0.022 0.000 0.844 5 L CB 0.044 42.019 42.059 -0.140 0.000 0.970 5 L HN 0.542 nan 8.230 nan 0.000 0.457 6 I N 0.308 120.891 120.570 0.021 0.000 2.468 6 I HA 0.224 4.778 4.170 0.640 0.000 0.285 6 I C -0.578 175.550 176.117 0.017 0.000 1.039 6 I CA -0.435 60.877 61.300 0.020 0.000 1.074 6 I CB 1.847 39.866 38.000 0.032 0.000 1.228 6 I HN -0.046 nan 8.210 nan 0.000 0.436 7 K N 5.073 125.474 120.400 0.001 0.000 2.123 7 K HA 0.777 5.481 4.320 0.640 0.000 0.259 7 K C -1.058 175.515 176.600 -0.045 0.000 0.960 7 K CA -0.837 55.438 56.287 -0.019 0.000 0.872 7 K CB 2.882 35.370 32.500 -0.020 0.000 1.079 7 K HN 0.211 nan 8.250 nan 0.000 0.440 8 V N 1.790 121.644 119.914 -0.100 0.000 2.638 8 V HA 0.120 4.624 4.120 0.640 0.000 0.306 8 V C -1.169 174.798 176.094 -0.211 0.000 1.052 8 V CA -0.784 61.376 62.300 -0.233 0.000 0.885 8 V CB 1.907 33.479 31.823 -0.417 0.000 0.999 8 V HN 0.746 nan 8.190 nan 0.000 0.424 9 D N 4.109 124.401 120.400 -0.180 0.000 2.427 9 D HA 0.331 5.355 4.640 0.640 0.000 0.226 9 D C 1.011 177.249 176.300 -0.103 0.000 1.076 9 D CA -0.293 53.651 54.000 -0.095 0.000 0.849 9 D CB 1.504 42.294 40.800 -0.016 0.000 1.052 9 D HN 0.414 nan 8.370 nan 0.000 0.515 10 L N 3.091 124.253 121.223 -0.102 0.000 2.189 10 L HA -0.164 4.560 4.340 0.640 0.000 0.214 10 L C 1.478 178.421 176.870 0.121 0.000 1.097 10 L CA 0.758 55.593 54.840 -0.007 0.000 0.764 10 L CB -0.174 41.901 42.059 0.026 0.000 0.900 10 L HN 0.409 nan 8.230 nan 0.000 0.436 11 N N -0.527 118.222 118.700 0.081 0.000 2.412 11 N HA -0.047 5.077 4.740 0.640 0.000 0.184 11 N C 0.683 176.244 175.510 0.084 0.000 1.101 11 N CA 0.255 53.354 53.050 0.081 0.000 0.881 11 N CB 0.235 38.755 38.487 0.055 0.000 0.969 11 N HN 0.444 nan 8.380 nan 0.000 0.459 12 Q N 0.926 120.791 119.800 0.109 0.000 2.261 12 Q HA 0.154 4.878 4.340 0.640 0.000 0.252 12 Q C -0.283 175.795 176.000 0.130 0.000 0.915 12 Q CA -0.207 55.661 55.803 0.109 0.000 0.915 12 Q CB 0.978 29.780 28.738 0.108 0.000 1.204 12 Q HN -0.021 nan 8.270 nan 0.000 0.421 13 S N 4.396 120.118 115.700 0.038 0.000 2.537 13 S HA 0.104 4.958 4.470 0.640 0.000 0.286 13 S C -1.583 172.908 174.600 -0.181 0.000 1.299 13 S CA -1.203 56.958 58.200 -0.065 0.000 1.067 13 S CB 0.618 63.820 63.200 0.003 0.000 0.864 13 S HN 0.602 nan 8.310 nan 0.000 0.494 14 P HA -0.130 nan 4.420 nan 0.000 0.218 14 P C 0.660 177.714 177.300 -0.410 0.000 1.148 14 P CA 1.457 64.001 63.100 -0.927 0.000 0.822 14 P CB -0.156 30.277 31.700 -2.112 0.000 0.784 15 Y N 0.574 120.686 120.300 -0.314 0.000 2.333 15 Y HA -0.137 4.800 4.550 0.644 0.000 0.290 15 Y C 2.063 177.774 175.900 -0.315 0.000 1.144 15 Y CA 1.100 58.951 58.100 -0.415 0.000 1.228 15 Y CB -0.881 37.399 38.460 -0.300 0.000 0.985 15 Y HN -0.015 nan 8.280 nan 0.000 0.542 16 D N -0.607 119.788 120.400 -0.008 0.000 2.355 16 D HA -0.071 4.953 4.640 0.640 0.000 0.218 16 D C 0.166 176.507 176.300 0.068 0.000 1.004 16 D CA 0.465 54.477 54.000 0.021 0.000 0.880 16 D CB -0.216 40.602 40.800 0.029 0.000 0.911 16 D HN 0.149 nan 8.370 nan 0.000 0.528 17 N N 1.470 120.247 118.700 0.127 0.000 2.439 17 N HA 0.074 5.198 4.740 0.640 0.000 0.249 17 N C -1.903 173.758 175.510 0.252 0.000 1.003 17 N CA -1.657 51.500 53.050 0.178 0.000 0.942 17 N CB 2.054 40.672 38.487 0.219 0.000 1.115 17 N HN -0.120 nan 8.380 nan 0.000 0.505 18 P HA -0.022 nan 4.420 nan 0.000 0.233 18 P C 0.126 177.509 177.300 0.139 0.000 1.167 18 P CA 0.920 64.130 63.100 0.184 0.000 0.770 18 P CB 0.500 32.266 31.700 0.111 0.000 0.837 19 Q N -0.435 119.428 119.800 0.106 0.000 2.204 19 Q HA 0.219 4.943 4.340 0.640 0.000 0.209 19 Q C -0.089 175.945 176.000 0.056 0.000 0.861 19 Q CA -0.121 55.721 55.803 0.065 0.000 0.971 19 Q CB 0.814 29.582 28.738 0.049 0.000 1.095 19 Q HN 0.084 nan 8.270 nan 0.000 0.486 20 V N 0.537 120.457 119.914 0.010 0.000 2.815 20 V HA 0.466 4.970 4.120 0.640 0.000 0.314 20 V C -0.656 175.187 176.094 -0.418 0.000 1.064 20 V CA -0.887 61.344 62.300 -0.115 0.000 0.952 20 V CB 1.767 33.566 31.823 -0.041 0.000 1.020 20 V HN 0.433 nan 8.190 nan 0.000 0.439 21 H N 0.815 119.617 119.070 -0.446 0.000 3.017 21 H HA 0.594 5.538 4.556 0.647 0.000 0.346 21 H C -0.552 174.595 175.328 -0.302 0.000 1.286 21 H CA -0.803 54.957 56.048 -0.480 0.000 1.120 21 H CB 1.363 30.940 29.762 -0.308 0.000 1.860 21 H HN 0.436 nan 8.280 nan 0.000 0.542 22 N N 0.994 119.572 118.700 -0.204 0.000 2.307 22 N HA 0.196 5.320 4.740 0.640 0.000 0.248 22 N C -0.753 174.643 175.510 -0.190 0.000 1.322 22 N CA -0.572 52.291 53.050 -0.311 0.000 0.861 22 N CB 0.649 38.845 38.487 -0.485 0.000 1.303 22 N HN 0.482 nan 8.380 nan 0.000 0.498 23 R N -0.373 120.076 120.500 -0.085 0.000 2.774 23 R HA 0.356 5.080 4.340 0.640 0.000 0.272 23 R C -1.362 174.941 176.300 0.006 0.000 1.000 23 R CA -0.366 55.732 56.100 -0.004 0.000 0.906 23 R CB 0.651 31.017 30.300 0.110 0.000 1.227 23 R HN 0.118 nan 8.270 nan 0.000 0.468 24 W N 1.761 123.221 121.300 0.267 0.000 2.361 24 W HA 0.407 5.438 4.660 0.617 0.000 0.309 24 W C 0.633 177.271 176.519 0.199 0.000 1.122 24 W CA -0.010 57.491 57.345 0.261 0.000 1.208 24 W CB 0.829 30.489 29.460 0.334 0.000 1.246 24 W HN 0.254 nan 8.180 nan 0.000 0.490 25 H N 4.358 123.591 119.070 0.271 0.000 3.129 25 H HA 0.091 5.030 4.556 0.638 0.000 0.342 25 H C -1.974 173.387 175.328 0.054 0.000 1.092 25 H CA -1.496 54.616 56.048 0.106 0.000 1.310 25 H CB 2.824 32.626 29.762 0.067 0.000 1.932 25 H HN 0.137 nan 8.280 nan 0.000 0.507 26 P HA -0.078 nan 4.420 nan 0.000 0.223 26 P C 0.366 177.754 177.300 0.146 0.000 1.144 26 P CA 1.038 64.146 63.100 0.013 0.000 0.783 26 P CB 0.585 32.215 31.700 -0.116 0.000 0.771 27 D N -0.694 119.923 120.400 0.362 0.000 2.379 27 D HA 0.129 5.153 4.640 0.640 0.000 0.208 27 D C 0.931 177.280 176.300 0.082 0.000 1.065 27 D CA -0.127 53.995 54.000 0.204 0.000 0.848 27 D CB -0.011 40.910 40.800 0.201 0.000 0.949 27 D HN 0.243 nan 8.370 nan 0.000 0.509 28 I N 3.174 123.777 120.570 0.054 0.000 2.742 28 I HA -0.013 4.541 4.170 0.640 0.000 0.287 28 I C -2.015 174.077 176.117 -0.041 0.000 1.186 28 I CA -1.093 60.177 61.300 -0.051 0.000 1.417 28 I CB 0.095 37.981 38.000 -0.190 0.000 1.377 28 I HN -0.278 nan 8.210 nan 0.000 0.556 29 P HA 0.147 nan 4.420 nan 0.000 0.275 29 P C -0.445 176.830 177.300 -0.041 0.000 1.228 29 P CA -0.539 62.567 63.100 0.011 0.000 0.786 29 P CB 0.459 32.187 31.700 0.046 0.000 0.927 30 M N 1.790 121.349 119.600 -0.068 0.000 2.284 30 M HA 0.028 4.892 4.480 0.640 0.000 0.351 30 M C 1.415 177.638 176.300 -0.128 0.000 1.443 30 M CA 0.126 55.291 55.300 -0.226 0.000 1.031 30 M CB -0.626 31.591 32.600 -0.640 0.000 1.893 30 M HN 0.508 nan 8.290 nan 0.000 0.456 31 A N 3.879 126.625 122.820 -0.123 0.000 2.019 31 A HA 0.190 4.893 4.320 0.640 0.000 0.219 31 A C 0.930 178.475 177.584 -0.064 0.000 1.164 31 A CA 1.062 53.064 52.037 -0.058 0.000 0.644 31 A CB 0.253 19.233 19.000 -0.033 0.000 0.805 31 A HN 0.680 nan 8.150 nan 0.000 0.449 32 V N -3.373 116.449 119.914 -0.153 0.000 3.236 32 V HA 0.490 4.994 4.120 0.640 0.000 0.287 32 V C -2.392 173.558 176.094 -0.239 0.000 1.491 32 V CA -1.091 61.144 62.300 -0.109 0.000 1.037 32 V CB 1.546 33.292 31.823 -0.128 0.000 1.160 32 V HN 0.408 nan 8.190 nan 0.000 0.453 33 W N 3.968 125.217 121.300 -0.085 0.000 2.573 33 W HA 0.785 5.832 4.660 0.645 0.000 0.326 33 W C -0.211 176.246 176.519 -0.104 0.000 1.049 33 W CA -0.368 56.933 57.345 -0.073 0.000 1.220 33 W CB 2.085 31.522 29.460 -0.038 0.000 1.373 33 W HN 0.659 nan 8.180 nan 0.000 0.507 34 V N -0.526 119.467 119.914 0.132 0.000 3.040 34 V HA 0.577 5.081 4.120 0.640 0.000 0.312 34 V C -0.344 175.841 176.094 0.152 0.000 1.115 34 V CA -1.352 60.987 62.300 0.065 0.000 0.998 34 V CB 1.887 33.660 31.823 -0.084 0.000 1.042 34 V HN 0.462 nan 8.190 nan 0.000 0.433 35 E N 1.965 122.239 120.200 0.124 0.000 2.313 35 E HA 0.407 5.141 4.350 0.640 0.000 0.272 35 E C -2.619 174.057 176.600 0.128 0.000 1.038 35 E CA -1.881 54.592 56.400 0.121 0.000 0.863 35 E CB 1.110 30.864 29.700 0.090 0.000 1.060 35 E HN 0.588 nan 8.360 nan 0.000 0.402 36 P HA 0.010 nan 4.420 nan 0.000 0.264 36 P C 0.624 177.981 177.300 0.096 0.000 1.193 36 P CA 0.894 64.058 63.100 0.107 0.000 0.763 36 P CB 0.365 32.119 31.700 0.091 0.000 0.810 37 G N 1.740 110.598 108.800 0.097 0.000 2.176 37 G HA2 -0.133 4.211 3.960 0.640 0.000 0.232 37 G HA3 -0.133 4.211 3.960 0.640 0.000 0.232 37 G C 0.396 175.359 174.900 0.105 0.000 0.986 37 G CA -0.089 45.059 45.100 0.080 0.000 0.643 37 G HN 0.835 nan 8.290 nan 0.000 0.522 38 A N 0.174 123.089 122.820 0.159 0.000 2.462 38 A HA 0.608 5.312 4.320 0.640 0.000 0.243 38 A C 0.312 178.050 177.584 0.257 0.000 1.076 38 A CA 0.491 52.666 52.037 0.231 0.000 0.773 38 A CB 0.316 19.489 19.000 0.289 0.000 1.010 38 A HN 0.448 nan 8.150 nan 0.000 0.493 39 E N 0.340 120.679 120.200 0.232 0.000 2.199 39 E HA 0.646 5.380 4.350 0.640 0.000 0.269 39 E C -1.249 175.488 176.600 0.229 0.000 0.899 39 E CA -0.237 56.235 56.400 0.121 0.000 0.772 39 E CB 1.690 31.465 29.700 0.126 0.000 1.155 39 E HN 0.621 nan 8.360 nan 0.000 0.408 40 F N -0.602 119.409 119.950 0.101 0.000 2.858 40 F HA 0.545 5.455 4.527 0.638 0.000 0.319 40 F C -1.456 174.342 175.800 -0.003 0.000 1.166 40 F CA -1.326 56.676 58.000 0.003 0.000 0.899 40 F CB 0.933 39.941 39.000 0.013 0.000 1.332 40 F HN 0.051 nan 8.300 nan 0.000 0.461 41 K N 1.393 121.892 120.400 0.165 0.000 2.259 41 K HA 0.815 5.519 4.320 0.640 0.000 0.249 41 K C -1.580 175.173 176.600 0.254 0.000 0.942 41 K CA -0.796 55.561 56.287 0.117 0.000 0.816 41 K CB 2.514 34.988 32.500 -0.043 0.000 1.155 41 K HN 0.611 nan 8.250 nan 0.000 0.428 42 L N 1.971 123.332 121.223 0.230 0.000 2.385 42 L HA 0.403 5.127 4.340 0.640 0.000 0.273 42 L C -0.339 176.628 176.870 0.162 0.000 0.990 42 L CA -0.776 54.177 54.840 0.188 0.000 0.821 42 L CB 2.039 44.215 42.059 0.195 0.000 1.279 42 L HN 0.579 nan 8.230 nan 0.000 0.412 43 E N 1.198 121.465 120.200 0.111 0.000 2.283 43 E HA 0.560 5.294 4.350 0.640 0.000 0.267 43 E C -0.562 176.061 176.600 0.039 0.000 1.045 43 E CA -0.450 56.007 56.400 0.095 0.000 0.884 43 E CB 1.900 31.622 29.700 0.037 0.000 1.106 43 E HN 0.622 nan 8.360 nan 0.000 0.408 44 T N -1.317 113.246 114.554 0.014 0.000 2.916 44 T HA 0.386 5.120 4.350 0.640 0.000 0.305 44 T C -0.900 173.797 174.700 -0.005 0.000 1.119 44 T CA -0.801 61.314 62.100 0.024 0.000 1.008 44 T CB 0.357 69.251 68.868 0.043 0.000 1.129 44 T HN 0.254 nan 8.240 nan 0.000 0.480 45 Y N 1.664 121.998 120.300 0.058 0.000 2.314 45 Y HA 0.350 5.280 4.550 0.633 0.000 0.334 45 Y C 1.281 177.264 175.900 0.138 0.000 1.266 45 Y CA -0.139 58.009 58.100 0.080 0.000 1.391 45 Y CB 0.574 39.071 38.460 0.061 0.000 1.306 45 Y HN 0.922 nan 8.280 nan 0.000 0.558 46 D N 1.091 121.700 120.400 0.348 0.000 2.378 46 D HA -0.156 4.868 4.640 0.640 0.000 0.238 46 D C 1.065 177.674 176.300 0.515 0.000 1.180 46 D CA -0.448 53.792 54.000 0.400 0.000 0.895 46 D CB 0.381 41.446 40.800 0.442 0.000 1.192 46 D HN 0.647 nan 8.370 nan 0.000 0.438 47 W N 1.532 122.977 121.300 0.242 0.000 2.342 47 W HA -0.215 4.974 4.660 0.882 0.000 0.297 47 W C 1.456 178.085 176.519 0.183 0.000 1.213 47 W CA 2.132 59.610 57.345 0.221 0.000 1.251 47 W CB -2.254 27.360 29.460 0.256 0.000 1.136 47 W HN 0.510 nan 8.180 nan 0.000 0.526 48 T N -2.243 112.206 114.554 -0.174 0.000 3.067 48 T HA 0.284 5.017 4.350 0.640 0.000 0.261 48 T C 1.800 176.585 174.700 0.143 0.000 1.110 48 T CA 1.528 63.495 62.100 -0.222 0.000 1.113 48 T CB -0.780 67.887 68.868 -0.336 0.000 0.917 48 T HN 0.816 nan 8.240 nan 0.000 0.499 49 G N 0.329 109.262 108.800 0.222 0.000 2.143 49 G HA2 0.140 4.484 3.960 0.640 0.000 0.248 49 G HA3 0.140 4.484 3.960 0.640 0.000 0.248 49 G C 0.964 175.886 174.900 0.037 0.000 0.991 49 G CA 0.352 45.463 45.100 0.019 0.000 0.689 49 G HN 1.807 nan 8.290 nan 0.000 0.522 50 G N -1.907 106.961 108.800 0.114 0.000 2.227 50 G HA2 0.254 4.598 3.960 0.640 0.000 0.168 50 G HA3 0.254 4.598 3.960 0.640 0.000 0.168 50 G C 1.436 176.362 174.900 0.044 0.000 1.006 50 G CA 1.157 46.321 45.100 0.107 0.000 0.684 50 G HN 1.883 nan 8.290 nan 0.000 0.489 51 A N -0.143 122.674 122.820 -0.006 0.000 1.978 51 A HA 0.339 5.043 4.320 0.640 0.000 0.220 51 A C 1.161 178.684 177.584 -0.100 0.000 1.170 51 A CA 1.411 53.416 52.037 -0.054 0.000 0.636 51 A CB -0.209 18.741 19.000 -0.085 0.000 0.810 51 A HN 0.580 nan 8.150 nan 0.000 0.448 52 I N 0.304 120.759 120.570 -0.192 0.000 2.392 52 I HA 0.390 4.944 4.170 0.640 0.000 0.295 52 I C -0.402 175.648 176.117 -0.111 0.000 0.985 52 I CA -0.672 60.427 61.300 -0.334 0.000 1.221 52 I CB 1.347 38.732 38.000 -1.024 0.000 1.366 52 I HN 0.028 nan 8.210 nan 0.000 0.467 53 K N 3.452 123.806 120.400 -0.078 0.000 2.221 53 K HA 0.305 5.009 4.320 0.640 0.000 0.243 53 K C -0.165 176.295 176.600 -0.232 0.000 0.968 53 K CA -0.929 55.324 56.287 -0.057 0.000 0.846 53 K CB 1.333 33.780 32.500 -0.088 0.000 1.141 53 K HN 0.346 nan 8.250 nan 0.000 0.434 54 N N 2.669 120.981 118.700 -0.648 0.000 2.605 54 N HA 0.030 5.154 4.740 0.640 0.000 0.258 54 N C -1.294 173.973 175.510 -0.406 0.000 1.156 54 N CA 0.159 52.711 53.050 -0.829 0.000 1.008 54 N CB -0.340 37.169 38.487 -1.630 0.000 1.354 54 N HN 0.575 nan 8.380 nan 0.000 0.509 55 D N -0.596 119.673 120.400 -0.218 0.000 2.825 55 D HA 0.287 5.311 4.640 0.640 0.000 0.327 55 D C -0.955 175.320 176.300 -0.041 0.000 1.277 55 D CA -0.529 53.394 54.000 -0.128 0.000 0.950 55 D CB 0.195 40.928 40.800 -0.113 0.000 1.438 55 D HN -0.090 nan 8.370 nan 0.000 0.526 56 D N -0.630 119.757 120.400 -0.022 0.000 2.755 56 D HA 0.266 5.290 4.640 0.640 0.000 0.257 56 D C -0.485 175.793 176.300 -0.037 0.000 1.291 56 D CA -0.031 53.977 54.000 0.013 0.000 0.836 56 D CB 0.145 40.980 40.800 0.058 0.000 1.059 56 D HN 0.394 nan 8.370 nan 0.000 0.486 57 S N -1.138 114.530 115.700 -0.053 0.000 2.548 57 S HA 0.677 5.531 4.470 0.640 0.000 0.286 57 S C 0.444 175.006 174.600 -0.062 0.000 1.098 57 S CA -0.734 57.434 58.200 -0.053 0.000 0.930 57 S CB 2.379 65.556 63.200 -0.037 0.000 1.070 57 S HN -0.046 nan 8.310 nan 0.000 0.480 58 A N 1.565 124.352 122.820 -0.056 0.000 2.345 58 A HA 0.321 5.025 4.320 0.640 0.000 0.225 58 A C 1.430 179.007 177.584 -0.012 0.000 1.243 58 A CA -0.043 51.965 52.037 -0.049 0.000 0.875 58 A CB -0.545 18.417 19.000 -0.063 0.000 0.929 58 A HN 0.924 nan 8.150 nan 0.000 0.502 59 E N 1.087 121.280 120.200 -0.012 0.000 2.110 59 E HA -0.236 4.497 4.350 0.640 0.000 0.193 59 E C 1.362 177.961 176.600 -0.001 0.000 0.988 59 E CA 1.319 57.719 56.400 0.000 0.000 0.804 59 E CB -0.149 29.548 29.700 -0.005 0.000 0.745 59 E HN 0.836 nan 8.360 nan 0.000 0.458 60 D N 0.662 121.050 120.400 -0.019 0.000 2.117 60 D HA -0.157 4.867 4.640 0.640 0.000 0.197 60 D C 1.958 178.256 176.300 -0.003 0.000 0.987 60 D CA 0.890 54.873 54.000 -0.029 0.000 0.829 60 D CB -0.648 40.114 40.800 -0.063 0.000 0.961 60 D HN 0.076 nan 8.370 nan 0.000 0.460 61 V N 0.516 120.446 119.914 0.027 0.000 2.343 61 V HA -0.206 4.297 4.120 0.640 0.000 0.247 61 V C 2.766 178.966 176.094 0.177 0.000 1.051 61 V CA 1.763 64.141 62.300 0.130 0.000 1.036 61 V CB -0.723 31.171 31.823 0.118 0.000 0.654 61 V HN 0.223 nan 8.190 nan 0.000 0.451 62 R N 0.320 120.888 120.500 0.113 0.000 2.091 62 R HA -0.197 4.527 4.340 0.640 0.000 0.238 62 R C 1.535 177.867 176.300 0.055 0.000 1.136 62 R CA 2.160 58.321 56.100 0.103 0.000 0.959 62 R CB -0.301 30.042 30.300 0.072 0.000 0.856 62 R HN 0.531 nan 8.270 nan 0.000 0.437 63 D N 0.138 120.553 120.400 0.024 0.000 2.379 63 D HA 0.015 5.039 4.640 0.640 0.000 0.208 63 D C 0.458 176.737 176.300 -0.036 0.000 1.065 63 D CA -0.073 53.923 54.000 -0.007 0.000 0.848 63 D CB 0.197 40.992 40.800 -0.008 0.000 0.949 63 D HN -0.009 nan 8.370 nan 0.000 0.509 64 V N 1.816 121.704 119.914 -0.043 0.000 2.928 64 V HA -0.099 4.405 4.120 0.640 0.000 0.307 64 V C -0.029 175.981 176.094 -0.139 0.000 1.105 64 V CA 0.241 62.485 62.300 -0.093 0.000 1.223 64 V CB 1.025 32.786 31.823 -0.103 0.000 0.930 64 V HN -0.037 nan 8.190 nan 0.000 0.499 65 D N 5.141 125.461 120.400 -0.134 0.000 2.468 65 D HA 0.187 5.211 4.640 0.640 0.000 0.218 65 D C 0.952 177.131 176.300 -0.201 0.000 1.155 65 D CA -0.002 53.919 54.000 -0.132 0.000 0.924 65 D CB 0.435 41.194 40.800 -0.069 0.000 1.029 65 D HN 0.571 nan 8.370 nan 0.000 0.515 66 L N 2.255 123.321 121.223 -0.263 0.000 2.549 66 L HA -0.122 4.602 4.340 0.640 0.000 0.229 66 L C 2.240 178.960 176.870 -0.250 0.000 1.158 66 L CA 0.711 55.344 54.840 -0.344 0.000 0.842 66 L CB -0.392 41.413 42.059 -0.424 0.000 0.952 66 L HN 0.352 nan 8.230 nan 0.000 0.452 67 S N -1.644 113.957 115.700 -0.165 0.000 2.481 67 S HA -0.139 4.714 4.470 0.640 0.000 0.231 67 S C 2.009 176.522 174.600 -0.145 0.000 0.996 67 S CA 1.077 59.210 58.200 -0.112 0.000 0.942 67 S CB -0.622 62.546 63.200 -0.054 0.000 0.768 67 S HN 0.572 nan 8.310 nan 0.000 0.520 68 T N 0.891 115.328 114.554 -0.194 0.000 2.942 68 T HA 0.105 4.839 4.350 0.640 0.000 0.265 68 T C 0.956 175.243 174.700 -0.689 0.000 1.062 68 T CA 0.435 62.364 62.100 -0.285 0.000 1.139 68 T CB -1.268 67.549 68.868 -0.084 0.000 0.883 68 T HN 0.594 nan 8.240 nan 0.000 0.468 69 V N 1.070 120.635 119.914 -0.582 0.000 2.843 69 V HA 0.409 4.913 4.120 0.640 0.000 0.305 69 V C -0.617 175.211 176.094 -0.445 0.000 1.065 69 V CA -0.991 60.916 62.300 -0.654 0.000 1.116 69 V CB -0.070 31.296 31.823 -0.762 0.000 0.968 69 V HN 0.470 nan 8.190 nan 0.000 0.487 70 H N 3.420 122.328 119.070 -0.271 0.000 2.469 70 H HA 0.561 5.485 4.556 0.614 0.000 0.342 70 H C -0.780 174.299 175.328 -0.417 0.000 1.115 70 H CA -0.610 55.314 56.048 -0.207 0.000 1.204 70 H CB 1.257 31.035 29.762 0.027 0.000 1.492 70 H HN 0.681 nan 8.280 nan 0.000 0.499 71 F N 3.504 123.442 119.950 -0.020 0.000 2.462 71 F HA 0.160 5.072 4.527 0.642 0.000 0.360 71 F C 0.030 175.751 175.800 -0.130 0.000 1.134 71 F CA -0.329 57.572 58.000 -0.165 0.000 1.148 71 F CB 0.056 38.906 39.000 -0.250 0.000 1.147 71 F HN 0.172 nan 8.300 nan 0.000 0.550 72 L N 2.508 123.622 121.223 -0.182 0.000 2.334 72 L HA 0.459 5.183 4.340 0.640 0.000 0.275 72 L C 0.107 176.860 176.870 -0.196 0.000 1.036 72 L CA -0.748 53.934 54.840 -0.264 0.000 0.807 72 L CB 1.577 43.274 42.059 -0.604 0.000 1.231 72 L HN 0.380 nan 8.230 nan 0.000 0.438 73 S N 0.911 116.573 115.700 -0.063 0.000 2.457 73 S HA 0.806 5.660 4.470 0.640 0.000 0.289 73 S C 0.321 174.941 174.600 0.033 0.000 1.163 73 S CA -0.094 58.111 58.200 0.010 0.000 1.078 73 S CB 1.382 64.611 63.200 0.048 0.000 0.987 73 S HN 0.971 nan 8.310 nan 0.000 0.482 74 G N 3.986 112.832 108.800 0.077 0.000 2.340 74 G HA2 0.163 4.507 3.960 0.640 0.000 0.282 74 G HA3 0.163 4.507 3.960 0.640 0.000 0.282 74 G C -3.709 171.266 174.900 0.125 0.000 1.312 74 G CA -1.030 44.126 45.100 0.094 0.000 0.942 74 G HN 0.433 nan 8.290 nan 0.000 0.495 75 P HA 0.498 nan 4.420 nan 0.000 0.284 75 P C -0.243 176.981 177.300 -0.126 0.000 1.253 75 P CA -0.425 62.661 63.100 -0.024 0.000 0.800 75 P CB 1.592 33.241 31.700 -0.085 0.000 0.961 76 V N 3.505 123.350 119.914 -0.115 0.000 2.406 76 V HA 0.473 4.977 4.120 0.640 0.000 0.272 76 V C 1.037 176.931 176.094 -0.333 0.000 1.043 76 V CA -0.146 62.029 62.300 -0.208 0.000 0.915 76 V CB 0.850 32.617 31.823 -0.093 0.000 0.988 76 V HN 0.707 nan 8.190 nan 0.000 0.466 77 G N 3.840 112.254 108.800 -0.643 0.000 2.372 77 G HA2 0.523 4.867 3.960 0.640 0.000 0.283 77 G HA3 0.523 4.867 3.960 0.640 0.000 0.283 77 G C -0.786 173.840 174.900 -0.456 0.000 1.177 77 G CA -0.280 44.192 45.100 -1.046 0.000 0.842 77 G HN 0.564 nan 8.290 nan 0.000 0.503 78 V N 3.128 122.951 119.914 -0.152 0.000 2.378 78 V HA 0.257 4.761 4.120 0.640 0.000 0.288 78 V C 0.287 176.574 176.094 0.321 0.000 1.016 78 V CA -1.066 61.309 62.300 0.125 0.000 0.840 78 V CB 1.443 33.322 31.823 0.093 0.000 0.994 78 V HN 0.715 nan 8.190 nan 0.000 0.431 79 K N 3.335 123.972 120.400 0.394 0.000 2.419 79 K HA 0.381 5.085 4.320 0.640 0.000 0.282 79 K C 1.216 177.929 176.600 0.189 0.000 1.056 79 K CA 0.973 57.453 56.287 0.321 0.000 1.035 79 K CB 0.406 33.011 32.500 0.176 0.000 0.921 79 K HN 1.135 nan 8.250 nan 0.000 0.472 80 G N 1.729 110.632 108.800 0.171 0.000 2.176 80 G HA2 -0.273 4.071 3.960 0.640 0.000 0.232 80 G HA3 -0.273 4.071 3.960 0.640 0.000 0.232 80 G C 0.160 175.127 174.900 0.110 0.000 0.986 80 G CA -0.117 45.049 45.100 0.110 0.000 0.643 80 G HN 0.795 nan 8.290 nan 0.000 0.522 81 A N 0.421 123.324 122.820 0.139 0.000 2.454 81 A HA 0.610 5.314 4.320 0.640 0.000 0.260 81 A C 0.374 178.016 177.584 0.098 0.000 1.106 81 A CA 0.637 52.739 52.037 0.109 0.000 0.780 81 A CB 0.182 19.245 19.000 0.106 0.000 1.044 81 A HN 0.542 nan 8.150 nan 0.000 0.498 82 E N 2.908 123.149 120.200 0.069 0.000 2.312 82 E HA 0.422 5.156 4.350 0.640 0.000 0.267 82 E C -2.790 173.829 176.600 0.031 0.000 0.894 82 E CA -2.367 54.066 56.400 0.055 0.000 0.773 82 E CB 1.373 31.102 29.700 0.047 0.000 1.241 82 E HN 0.362 nan 8.360 nan 0.000 0.432 83 P HA -0.053 nan 4.420 nan 0.000 0.263 83 P C 0.607 177.896 177.300 -0.018 0.000 1.175 83 P CA 1.231 64.332 63.100 0.001 0.000 0.761 83 P CB 0.316 32.034 31.700 0.030 0.000 0.794 84 G N 1.559 110.319 108.800 -0.068 0.000 2.176 84 G HA2 -0.197 4.147 3.960 0.640 0.000 0.253 84 G HA3 -0.197 4.147 3.960 0.640 0.000 0.253 84 G C 0.078 174.965 174.900 -0.022 0.000 0.979 84 G CA -0.190 44.880 45.100 -0.050 0.000 0.641 84 G HN 0.486 nan 8.290 nan 0.000 0.530 85 D N -0.028 120.365 120.400 -0.012 0.000 2.358 85 D HA 0.579 5.603 4.640 0.640 0.000 0.244 85 D C 0.930 177.250 176.300 0.033 0.000 1.163 85 D CA -0.053 53.963 54.000 0.026 0.000 0.945 85 D CB 0.778 41.604 40.800 0.043 0.000 1.152 85 D HN 0.263 nan 8.370 nan 0.000 0.451 86 L N 1.168 122.443 121.223 0.087 0.000 2.309 86 L HA 0.328 5.052 4.340 0.640 0.000 0.282 86 L C -0.405 176.549 176.870 0.140 0.000 1.036 86 L CA -1.034 53.882 54.840 0.127 0.000 0.806 86 L CB 1.314 43.483 42.059 0.184 0.000 1.220 86 L HN 0.111 nan 8.230 nan 0.000 0.429 87 L N 4.620 125.939 121.223 0.160 0.000 2.255 87 L HA 0.364 5.088 4.340 0.640 0.000 0.289 87 L C -0.433 176.509 176.870 0.121 0.000 1.046 87 L CA -0.094 54.839 54.840 0.155 0.000 0.816 87 L CB 1.269 43.435 42.059 0.179 0.000 1.197 87 L HN 0.251 nan 8.230 nan 0.000 0.427 88 V N 6.399 126.329 119.914 0.026 0.000 2.408 88 V HA 0.309 4.813 4.120 0.640 0.000 0.267 88 V C -0.031 175.981 176.094 -0.138 0.000 1.047 88 V CA -0.513 61.677 62.300 -0.184 0.000 0.937 88 V CB 1.120 32.833 31.823 -0.183 0.000 0.999 88 V HN 0.499 nan 8.190 nan 0.000 0.472 89 V N 4.515 124.319 119.914 -0.184 0.000 2.357 89 V HA 0.378 4.882 4.120 0.640 0.000 0.284 89 V C -0.270 175.710 176.094 -0.190 0.000 1.018 89 V CA -0.742 61.501 62.300 -0.095 0.000 0.841 89 V CB 1.644 33.515 31.823 0.081 0.000 0.991 89 V HN 0.770 nan 8.190 nan 0.000 0.437 90 D N 5.084 125.382 120.400 -0.170 0.000 2.313 90 D HA 0.335 5.359 4.640 0.640 0.000 0.239 90 D C -0.122 176.078 176.300 -0.167 0.000 1.142 90 D CA -0.089 53.806 54.000 -0.175 0.000 0.847 90 D CB 2.101 42.805 40.800 -0.159 0.000 1.082 90 D HN 0.382 nan 8.370 nan 0.000 0.480 91 L N 3.839 124.966 121.223 -0.160 0.000 2.334 91 L HA 0.163 4.887 4.340 0.640 0.000 0.286 91 L C 1.686 178.454 176.870 -0.169 0.000 1.108 91 L CA -0.313 54.434 54.840 -0.155 0.000 0.875 91 L CB 0.560 42.528 42.059 -0.152 0.000 1.246 91 L HN 0.284 nan 8.230 nan 0.000 0.439 92 L N 1.422 122.521 121.223 -0.208 0.000 2.179 92 L HA 0.143 4.867 4.340 0.640 0.000 0.208 92 L C 0.387 177.140 176.870 -0.195 0.000 1.096 92 L CA 0.898 55.574 54.840 -0.275 0.000 0.779 92 L CB -0.009 41.724 42.059 -0.543 0.000 0.922 92 L HN 0.631 nan 8.230 nan 0.000 0.443 93 D N -1.798 118.546 120.400 -0.094 0.000 2.694 93 D HA 0.513 5.537 4.640 0.640 0.000 0.260 93 D C -1.440 174.805 176.300 -0.092 0.000 1.250 93 D CA -0.387 53.605 54.000 -0.014 0.000 0.763 93 D CB 1.900 42.822 40.800 0.204 0.000 1.311 93 D HN -0.154 nan 8.370 nan 0.000 0.420 94 I N 0.579 120.896 120.570 -0.422 0.000 2.752 94 I HA 0.765 5.318 4.170 0.640 0.000 0.295 94 I C 0.250 175.623 176.117 -1.239 0.000 1.219 94 I CA -0.593 60.192 61.300 -0.858 0.000 1.030 94 I CB 2.436 40.110 38.000 -0.542 0.000 1.259 94 I HN 0.443 nan 8.210 nan 0.000 0.423 95 G N 2.548 110.163 108.800 -1.975 0.000 2.645 95 G HA2 0.768 5.112 3.960 0.640 0.000 0.292 95 G HA3 0.768 5.112 3.960 0.640 0.000 0.292 95 G C -1.699 172.684 174.900 -0.862 0.000 1.415 95 G CA -0.491 43.885 45.100 -1.207 0.000 0.785 95 G HN 0.771 nan 8.290 nan 0.000 0.483 96 A N -0.232 122.458 122.820 -0.216 0.000 2.304 96 A HA 0.732 5.436 4.320 0.640 0.000 0.271 96 A C 0.630 178.397 177.584 0.306 0.000 1.091 96 A CA -0.383 51.679 52.037 0.041 0.000 0.812 96 A CB 0.395 19.512 19.000 0.196 0.000 1.056 96 A HN 0.667 nan 8.150 nan 0.000 0.489 97 R N 0.503 121.164 120.500 0.269 0.000 2.594 97 R HA 0.090 4.814 4.340 0.640 0.000 0.272 97 R C 0.196 176.621 176.300 0.208 0.000 1.074 97 R CA -0.471 55.792 56.100 0.272 0.000 1.105 97 R CB 0.512 30.910 30.300 0.163 0.000 1.008 97 R HN 0.830 nan 8.270 nan 0.000 0.472 98 D N 1.500 121.996 120.400 0.161 0.000 2.218 98 D HA -0.143 4.881 4.640 0.640 0.000 0.204 98 D C 0.637 177.005 176.300 0.113 0.000 0.976 98 D CA 1.287 55.363 54.000 0.127 0.000 0.853 98 D CB 0.165 41.012 40.800 0.078 0.000 0.939 98 D HN 0.576 nan 8.370 nan 0.000 0.481 99 D N -1.264 119.198 120.400 0.105 0.000 2.328 99 D HA 0.021 5.045 4.640 0.640 0.000 0.221 99 D C 0.057 176.445 176.300 0.147 0.000 1.072 99 D CA -0.026 54.038 54.000 0.105 0.000 0.850 99 D CB 0.136 40.984 40.800 0.081 0.000 0.922 99 D HN -0.139 nan 8.370 nan 0.000 0.516 100 S N 0.132 115.923 115.700 0.151 0.000 2.605 100 S HA 0.253 5.106 4.470 0.640 0.000 0.142 100 S C -0.384 174.259 174.600 0.071 0.000 1.452 100 S CA -0.626 57.657 58.200 0.138 0.000 1.240 100 S CB -0.722 62.505 63.200 0.046 0.000 1.538 100 S HN 0.213 nan 8.310 nan 0.000 0.394 101 L N 4.127 125.449 121.223 0.165 0.000 2.998 101 L HA 0.455 5.179 4.340 0.640 0.000 0.234 101 L C -0.009 176.706 176.870 -0.260 0.000 1.350 101 L CA -0.321 54.588 54.840 0.115 0.000 1.202 101 L CB -0.368 41.759 42.059 0.113 0.000 1.583 101 L HN 0.567 nan 8.230 nan 0.000 0.456 102 W N -0.702 120.253 121.300 -0.576 0.000 3.074 102 W HA 0.789 5.839 4.660 0.651 0.000 0.332 102 W C -0.687 175.507 176.519 -0.541 0.000 1.253 102 W CA -1.123 55.704 57.345 -0.862 0.000 1.180 102 W CB 1.131 30.379 29.460 -0.354 0.000 1.445 102 W HN -0.046 nan 8.180 nan 0.000 0.573 103 G N 0.608 109.230 108.800 -0.295 0.000 2.727 103 G HA2 0.831 5.175 3.960 0.640 0.000 0.289 103 G HA3 0.831 5.175 3.960 0.640 0.000 0.289 103 G C -2.345 172.834 174.900 0.466 0.000 1.418 103 G CA -1.020 44.079 45.100 -0.001 0.000 0.818 103 G HN 0.911 nan 8.290 nan 0.000 0.486 104 F N -0.595 119.526 119.950 0.285 0.000 2.578 104 F HA 0.722 5.655 4.527 0.676 0.000 0.311 104 F C -0.850 175.109 175.800 0.264 0.000 1.094 104 F CA -1.356 56.871 58.000 0.378 0.000 0.923 104 F CB 2.068 41.298 39.000 0.384 0.000 1.230 104 F HN 0.521 nan 8.300 nan 0.000 0.450 105 N N 0.973 119.901 118.700 0.381 0.000 2.335 105 N HA 0.779 5.903 4.740 0.640 0.000 0.304 105 N C -1.077 174.541 175.510 0.180 0.000 1.135 105 N CA -0.487 52.670 53.050 0.177 0.000 0.817 105 N CB 2.363 40.997 38.487 0.245 0.000 1.294 105 N HN 1.159 nan 8.380 nan 0.000 0.497 106 G N 0.976 109.798 108.800 0.036 0.000 2.684 106 G HA2 0.555 4.899 3.960 0.640 0.000 0.290 106 G HA3 0.555 4.899 3.960 0.640 0.000 0.290 106 G C -1.685 173.154 174.900 -0.102 0.000 1.425 106 G CA -0.706 44.315 45.100 -0.131 0.000 0.822 106 G HN 0.466 nan 8.290 nan 0.000 0.482 107 F N 0.433 120.294 119.950 -0.150 0.000 2.427 107 F HA 0.505 5.409 4.527 0.629 0.000 0.346 107 F C 0.205 176.022 175.800 0.027 0.000 1.120 107 F CA -1.143 56.797 58.000 -0.101 0.000 1.033 107 F CB 1.303 40.328 39.000 0.042 0.000 1.126 107 F HN 0.205 nan 8.300 nan 0.000 0.462 108 F N 1.113 121.268 119.950 0.342 0.000 2.545 108 F HA 0.068 4.971 4.527 0.628 0.000 0.348 108 F C 1.277 177.238 175.800 0.268 0.000 1.163 108 F CA -0.427 57.720 58.000 0.245 0.000 1.331 108 F CB 0.622 39.749 39.000 0.212 0.000 1.138 108 F HN 0.518 nan 8.300 nan 0.000 0.602 109 S N 1.977 117.923 115.700 0.410 0.000 2.568 109 S HA -0.011 4.843 4.470 0.640 0.000 0.282 109 S C 1.241 176.013 174.600 0.288 0.000 1.338 109 S CA -0.628 57.748 58.200 0.294 0.000 1.045 109 S CB 0.891 64.209 63.200 0.196 0.000 0.873 109 S HN 0.756 nan 8.310 nan 0.000 0.516 110 K N 1.672 122.219 120.400 0.246 0.000 2.152 110 K HA -0.127 4.577 4.320 0.640 0.000 0.206 110 K C 1.733 178.425 176.600 0.155 0.000 1.048 110 K CA 1.431 57.843 56.287 0.208 0.000 0.933 110 K CB -0.089 32.509 32.500 0.164 0.000 0.721 110 K HN 0.616 nan 8.250 nan 0.000 0.447 111 Q N -0.015 119.861 119.800 0.127 0.000 2.369 111 Q HA -0.085 4.639 4.340 0.640 0.000 0.206 111 Q C 0.248 176.286 176.000 0.063 0.000 0.963 111 Q CA 0.870 56.724 55.803 0.086 0.000 0.894 111 Q CB -0.082 28.698 28.738 0.070 0.000 0.965 111 Q HN 0.189 nan 8.270 nan 0.000 0.475 112 N N -0.995 117.747 118.700 0.070 0.000 2.711 112 N HA 0.326 5.450 4.740 0.640 0.000 0.263 112 N C -0.023 175.429 175.510 -0.096 0.000 1.667 112 N CA 0.528 53.566 53.050 -0.018 0.000 0.785 112 N CB 0.492 38.958 38.487 -0.035 0.000 1.231 112 N HN 0.129 nan 8.380 nan 0.000 0.503 113 G N 0.056 108.854 108.800 -0.004 0.000 2.697 113 G HA2 0.100 4.444 3.960 0.640 0.000 0.200 113 G HA3 0.100 4.444 3.960 0.640 0.000 0.200 113 G C 0.819 175.980 174.900 0.435 0.000 1.106 113 G CA 0.328 45.452 45.100 0.041 0.000 0.748 113 G HN 1.307 nan 8.290 nan 0.000 0.503 114 G N -0.366 108.714 108.800 0.467 0.000 2.562 114 G HA2 0.463 4.807 3.960 0.640 0.000 0.250 114 G HA3 0.463 4.807 3.960 0.640 0.000 0.250 114 G C 1.142 176.447 174.900 0.675 0.000 1.269 114 G CA 1.192 46.585 45.100 0.489 0.000 0.919 114 G HN 2.787 nan 8.290 nan 0.000 0.574 115 G N -3.701 105.400 108.800 0.501 0.000 2.320 115 G HA2 0.539 4.883 3.960 0.640 0.000 0.297 115 G HA3 0.539 4.883 3.960 0.640 0.000 0.297 115 G C 0.192 175.317 174.900 0.376 0.000 1.344 115 G CA 0.132 45.518 45.100 0.478 0.000 0.851 115 G HN 1.572 nan 8.290 nan 0.000 0.567 116 F N -0.067 120.002 119.950 0.199 0.000 2.171 116 F HA 0.201 5.120 4.527 0.654 0.000 0.300 116 F C 1.890 177.747 175.800 0.094 0.000 1.090 116 F CA 1.516 59.589 58.000 0.122 0.000 1.293 116 F CB 0.103 39.171 39.000 0.114 0.000 1.013 116 F HN 0.149 nan 8.300 nan 0.000 0.486 117 L N 0.627 121.919 121.223 0.114 0.000 3.062 117 L HA 0.156 4.880 4.340 0.640 0.000 0.255 117 L C 1.024 177.977 176.870 0.137 0.000 1.274 117 L CA -0.041 54.751 54.840 -0.081 0.000 1.047 117 L CB -0.352 41.394 42.059 -0.522 0.000 1.402 117 L HN 0.052 nan 8.230 nan 0.000 0.550 118 D N -0.569 119.949 120.400 0.197 0.000 2.263 118 D HA -0.223 4.801 4.640 0.640 0.000 0.208 118 D C 1.433 177.803 176.300 0.116 0.000 0.971 118 D CA 1.002 55.140 54.000 0.231 0.000 0.867 118 D CB 0.183 41.136 40.800 0.254 0.000 0.929 118 D HN 0.201 nan 8.370 nan 0.000 0.492 119 E N -0.148 120.062 120.200 0.017 0.000 2.347 119 E HA -0.101 4.633 4.350 0.640 0.000 0.196 119 E C 1.549 177.955 176.600 -0.324 0.000 1.008 119 E CA 0.678 56.989 56.400 -0.148 0.000 0.852 119 E CB -0.206 29.352 29.700 -0.235 0.000 0.783 119 E HN 0.677 nan 8.360 nan 0.000 0.505 120 H N -1.759 117.194 119.070 -0.194 0.000 2.604 120 H HA 0.153 5.093 4.556 0.639 0.000 0.273 120 H C 0.047 174.930 175.328 -0.742 0.000 0.971 120 H CA 0.302 56.066 56.048 -0.473 0.000 1.249 120 H CB 0.542 29.949 29.762 -0.592 0.000 1.449 120 H HN 0.022 nan 8.280 nan 0.000 0.512 121 F N 1.891 121.895 119.950 0.089 0.000 2.622 121 F HA 0.271 5.185 4.527 0.645 0.000 0.338 121 F C -1.942 173.995 175.800 0.228 0.000 1.334 121 F CA -1.777 56.324 58.000 0.168 0.000 1.179 121 F CB 1.576 40.673 39.000 0.163 0.000 1.471 121 F HN -0.047 nan 8.300 nan 0.000 0.576 122 P HA 0.024 nan 4.420 nan 0.000 0.240 122 P C 0.139 177.596 177.300 0.261 0.000 1.190 122 P CA 0.804 64.044 63.100 0.233 0.000 0.781 122 P CB 0.866 32.642 31.700 0.126 0.000 0.931 123 L N 0.225 121.621 121.223 0.289 0.000 2.334 123 L HA 0.510 5.234 4.340 0.640 0.000 0.277 123 L C 0.771 177.824 176.870 0.305 0.000 1.075 123 L CA -1.307 53.684 54.840 0.252 0.000 0.804 123 L CB 1.014 43.193 42.059 0.200 0.000 1.174 123 L HN -0.137 nan 8.230 nan 0.000 0.438 124 A N 3.676 126.633 122.820 0.228 0.000 2.511 124 A HA 0.377 5.081 4.320 0.640 0.000 0.242 124 A C -0.159 177.459 177.584 0.057 0.000 1.069 124 A CA 0.164 52.314 52.037 0.189 0.000 0.763 124 A CB 0.286 19.385 19.000 0.165 0.000 1.001 124 A HN 0.812 nan 8.150 nan 0.000 0.498 125 Q N 0.236 119.959 119.800 -0.128 0.000 2.687 125 Q HA 0.699 5.423 4.340 0.640 0.000 0.305 125 Q C -1.136 174.595 176.000 -0.448 0.000 1.006 125 Q CA -0.982 54.591 55.803 -0.384 0.000 0.763 125 Q CB 2.462 30.787 28.738 -0.689 0.000 1.506 125 Q HN 0.725 nan 8.270 nan 0.000 0.459 126 K N 0.592 120.734 120.400 -0.431 0.000 2.557 126 K HA 0.394 5.098 4.320 0.640 0.000 0.257 126 K C -1.781 174.635 176.600 -0.307 0.000 0.933 126 K CA -0.261 55.864 56.287 -0.269 0.000 0.820 126 K CB 1.949 34.373 32.500 -0.127 0.000 1.330 126 K HN 0.743 nan 8.250 nan 0.000 0.432 127 S N 4.104 119.758 115.700 -0.076 0.000 2.513 127 S HA 0.618 5.472 4.470 0.640 0.000 0.299 127 S C -0.437 174.308 174.600 0.240 0.000 1.087 127 S CA -0.973 57.252 58.200 0.043 0.000 1.012 127 S CB 1.143 64.394 63.200 0.085 0.000 1.044 127 S HN 0.413 nan 8.310 nan 0.000 0.485 128 I N 2.132 122.842 120.570 0.235 0.000 2.377 128 I HA 0.440 4.994 4.170 0.640 0.000 0.293 128 I C -1.154 174.879 176.117 -0.140 0.000 0.987 128 I CA -0.723 60.694 61.300 0.195 0.000 1.185 128 I CB 1.318 39.406 38.000 0.146 0.000 1.341 128 I HN 0.830 nan 8.210 nan 0.000 0.455 129 W N 4.286 125.638 121.300 0.087 0.000 2.587 129 W HA 0.420 5.478 4.660 0.663 0.000 0.324 129 W C -0.165 176.171 176.519 -0.306 0.000 1.040 129 W CA -0.511 56.795 57.345 -0.066 0.000 1.222 129 W CB 1.090 30.541 29.460 -0.015 0.000 1.381 129 W HN 0.307 nan 8.180 nan 0.000 0.483 130 D N 2.281 122.616 120.400 -0.107 0.000 2.175 130 D HA 0.328 5.352 4.640 0.640 0.000 0.248 130 D C -0.866 175.231 176.300 -0.337 0.000 1.047 130 D CA -0.384 53.428 54.000 -0.312 0.000 0.883 130 D CB 1.402 42.118 40.800 -0.139 0.000 1.180 130 D HN 0.124 nan 8.370 nan 0.000 0.438 131 F N 1.277 121.032 119.950 -0.324 0.000 2.404 131 F HA 0.218 5.126 4.527 0.634 0.000 0.354 131 F C 1.055 176.647 175.800 -0.346 0.000 1.122 131 F CA -0.752 57.005 58.000 -0.406 0.000 1.080 131 F CB 1.056 39.772 39.000 -0.474 0.000 1.131 131 F HN 0.135 nan 8.300 nan 0.000 0.471 132 H N 3.621 122.833 119.070 0.237 0.000 2.539 132 H HA 0.282 5.221 4.556 0.639 0.000 0.247 132 H C 0.850 176.374 175.328 0.326 0.000 1.363 132 H CA 0.151 56.341 56.048 0.236 0.000 1.371 132 H CB 0.706 30.580 29.762 0.187 0.000 1.438 132 H HN 0.968 nan 8.280 nan 0.000 0.523 133 G N 2.243 111.244 108.800 0.335 0.000 2.620 133 G HA2 -0.414 3.930 3.960 0.640 0.000 0.315 133 G HA3 -0.414 3.930 3.960 0.640 0.000 0.315 133 G C 1.120 176.193 174.900 0.289 0.000 1.179 133 G CA 0.795 46.073 45.100 0.296 0.000 0.971 133 G HN 0.525 nan 8.290 nan 0.000 0.544 134 M N 0.409 120.108 119.600 0.166 0.000 2.558 134 M HA 0.370 5.234 4.480 0.640 0.000 0.255 134 M C 0.256 176.481 176.300 -0.124 0.000 1.113 134 M CA 0.508 55.723 55.300 -0.142 0.000 1.097 134 M CB 0.160 32.454 32.600 -0.509 0.000 1.426 134 M HN 0.173 nan 8.290 nan 0.000 0.488 135 F N -1.018 119.139 119.950 0.345 0.000 2.497 135 F HA 0.566 5.479 4.527 0.642 0.000 0.331 135 F C 0.467 176.437 175.800 0.283 0.000 1.060 135 F CA -0.735 57.442 58.000 0.295 0.000 0.989 135 F CB 1.582 40.697 39.000 0.191 0.000 1.245 135 F HN -0.336 nan 8.300 nan 0.000 0.486 136 T N 0.877 115.616 114.554 0.308 0.000 2.864 136 T HA 0.674 5.408 4.350 0.640 0.000 0.299 136 T C -1.678 173.082 174.700 0.100 0.000 1.166 136 T CA -0.760 61.443 62.100 0.170 0.000 1.007 136 T CB 1.436 70.309 68.868 0.008 0.000 1.219 136 T HN 0.797 nan 8.240 nan 0.000 0.506 137 K N 0.118 120.667 120.400 0.249 0.000 2.642 137 K HA 0.667 5.370 4.320 0.640 0.000 0.290 137 K C -1.764 174.769 176.600 -0.112 0.000 1.006 137 K CA -0.978 55.381 56.287 0.120 0.000 0.869 137 K CB 1.180 33.684 32.500 0.007 0.000 1.499 137 K HN 0.615 nan 8.250 nan 0.000 0.403 138 S N -0.011 115.389 115.700 -0.500 0.000 2.521 138 S HA 0.325 5.179 4.470 0.640 0.000 0.295 138 S C 0.633 174.962 174.600 -0.450 0.000 1.098 138 S CA -1.019 56.722 58.200 -0.765 0.000 0.999 138 S CB 1.722 63.978 63.200 -1.574 0.000 1.034 138 S HN 0.841 nan 8.310 nan 0.000 0.483 139 R N 1.035 121.256 120.500 -0.465 0.000 2.241 139 R HA -0.072 4.652 4.340 0.640 0.000 0.224 139 R C 0.580 176.643 176.300 -0.395 0.000 1.101 139 R CA 1.533 57.386 56.100 -0.411 0.000 0.995 139 R CB -0.743 29.282 30.300 -0.458 0.000 0.870 139 R HN 0.818 nan 8.270 nan 0.000 0.463 140 H N 0.136 119.080 119.070 -0.210 0.000 2.563 140 H HA 0.319 5.257 4.556 0.638 0.000 0.264 140 H C 0.122 175.411 175.328 -0.065 0.000 0.957 140 H CA 0.193 56.159 56.048 -0.136 0.000 1.173 140 H CB 0.533 30.199 29.762 -0.160 0.000 1.420 140 H HN 0.094 nan 8.280 nan 0.000 0.551 141 I N 2.162 122.718 120.570 -0.022 0.000 2.563 141 I HA 0.261 4.815 4.170 0.640 0.000 0.276 141 I C -2.708 173.506 176.117 0.161 0.000 1.074 141 I CA -2.237 59.132 61.300 0.116 0.000 1.124 141 I CB 1.800 39.847 38.000 0.077 0.000 1.225 141 I HN -0.172 nan 8.210 nan 0.000 0.482 142 P HA 0.208 nan 4.420 nan 0.000 0.272 142 P C 0.980 178.500 177.300 0.367 0.000 1.223 142 P CA 0.445 63.669 63.100 0.206 0.000 0.784 142 P CB 0.904 32.683 31.700 0.132 0.000 0.923 143 G N 0.431 109.409 108.800 0.297 0.000 2.179 143 G HA2 -0.156 4.188 3.960 0.640 0.000 0.260 143 G HA3 -0.156 4.188 3.960 0.640 0.000 0.260 143 G C -0.043 175.064 174.900 0.344 0.000 0.977 143 G CA 0.183 45.539 45.100 0.427 0.000 0.641 143 G HN 0.758 nan 8.290 nan 0.000 0.533 144 V N -2.359 117.689 119.914 0.223 0.000 2.495 144 V HA 0.873 5.377 4.120 0.640 0.000 0.298 144 V C -0.515 175.658 176.094 0.132 0.000 1.031 144 V CA -1.303 61.059 62.300 0.104 0.000 0.871 144 V CB 1.905 33.781 31.823 0.088 0.000 0.988 144 V HN 0.238 nan 8.190 nan 0.000 0.432 145 N N 4.508 123.286 118.700 0.130 0.000 2.369 145 N HA 0.701 5.824 4.740 0.640 0.000 0.287 145 N C -1.511 174.166 175.510 0.279 0.000 1.067 145 N CA -0.111 53.011 53.050 0.121 0.000 0.888 145 N CB 2.706 41.225 38.487 0.054 0.000 1.616 145 N HN 0.894 nan 8.380 nan 0.000 0.482 146 F N -0.758 119.365 119.950 0.288 0.000 2.668 146 F HA 0.772 5.678 4.527 0.631 0.000 0.309 146 F C -0.587 175.506 175.800 0.488 0.000 1.117 146 F CA -1.354 56.865 58.000 0.365 0.000 0.951 146 F CB 0.651 39.763 39.000 0.186 0.000 1.323 146 F HN 0.364 nan 8.300 nan 0.000 0.451 147 A N 1.246 124.448 122.820 0.636 0.000 2.440 147 A HA 0.581 5.285 4.320 0.640 0.000 0.251 147 A C 0.499 178.221 177.584 0.230 0.000 1.089 147 A CA 0.144 52.234 52.037 0.088 0.000 0.779 147 A CB -0.367 18.524 19.000 -0.182 0.000 1.022 147 A HN 1.431 nan 8.150 nan 0.000 0.492 148 G N 0.328 109.147 108.800 0.032 0.000 2.415 148 G HA2 0.467 4.811 3.960 0.640 0.000 0.269 148 G HA3 0.467 4.811 3.960 0.640 0.000 0.269 148 G C -0.464 174.279 174.900 -0.262 0.000 1.209 148 G CA -0.375 44.664 45.100 -0.102 0.000 0.835 148 G HN 0.831 nan 8.290 nan 0.000 0.534 149 L N 3.805 124.942 121.223 -0.144 0.000 2.353 149 L HA 0.452 5.175 4.340 0.640 0.000 0.269 149 L C 0.030 176.838 176.870 -0.104 0.000 1.085 149 L CA -0.773 53.981 54.840 -0.143 0.000 0.938 149 L CB -0.026 41.980 42.059 -0.089 0.000 1.312 149 L HN 0.361 nan 8.230 nan 0.000 0.429 150 I N 5.901 126.291 120.570 -0.301 0.000 2.416 150 I HA 0.293 4.846 4.170 0.640 0.000 0.288 150 I C -0.107 175.882 176.117 -0.213 0.000 1.051 150 I CA -0.230 60.831 61.300 -0.398 0.000 1.375 150 I CB 0.204 37.815 38.000 -0.649 0.000 1.407 150 I HN 0.612 nan 8.210 nan 0.000 0.516 151 H N 6.278 125.161 119.070 -0.312 0.000 3.046 151 H HA 0.480 5.384 4.556 0.580 0.000 0.361 151 H C -3.203 171.926 175.328 -0.330 0.000 1.235 151 H CA -2.813 53.059 56.048 -0.294 0.000 1.146 151 H CB 1.731 31.340 29.762 -0.254 0.000 1.859 151 H HN 0.189 nan 8.280 nan 0.000 0.548 152 P HA 0.110 nan 4.420 nan 0.000 0.282 152 P C 1.036 178.113 177.300 -0.372 0.000 1.262 152 P CA 0.144 63.031 63.100 -0.355 0.000 0.773 152 P CB 1.113 32.680 31.700 -0.222 0.000 0.879 153 G N 3.502 111.894 108.800 -0.681 0.000 2.443 153 G HA2 -0.076 4.267 3.960 0.640 0.000 0.219 153 G HA3 -0.076 4.267 3.960 0.640 0.000 0.219 153 G C 0.207 174.921 174.900 -0.309 0.000 1.131 153 G CA 0.354 45.103 45.100 -0.585 0.000 0.775 153 G HN 0.499 nan 8.290 nan 0.000 0.547 154 L N -0.152 120.900 121.223 -0.284 0.000 2.476 154 L HA 0.765 5.489 4.340 0.640 0.000 0.269 154 L C -1.672 175.129 176.870 -0.115 0.000 0.965 154 L CA -0.831 53.893 54.840 -0.194 0.000 0.845 154 L CB 2.090 43.989 42.059 -0.267 0.000 1.259 154 L HN 0.082 nan 8.230 nan 0.000 0.403 155 I N 3.974 124.499 120.570 -0.075 0.000 2.787 155 I HA 0.852 5.406 4.170 0.640 0.000 0.294 155 I C -0.847 175.118 176.117 -0.254 0.000 1.365 155 I CA 0.042 61.290 61.300 -0.086 0.000 1.029 155 I CB 2.203 40.182 38.000 -0.035 0.000 1.313 155 I HN 0.676 nan 8.210 nan 0.000 0.431 156 G N 4.681 113.219 108.800 -0.437 0.000 2.320 156 G HA2 0.368 4.712 3.960 0.640 0.000 0.297 156 G HA3 0.368 4.712 3.960 0.640 0.000 0.297 156 G C -1.909 172.774 174.900 -0.362 0.000 1.344 156 G CA -0.536 44.103 45.100 -0.767 0.000 0.851 156 G HN 0.740 nan 8.290 nan 0.000 0.567 157 C N -0.298 118.849 119.300 -0.254 0.000 2.349 157 C HA 0.733 5.577 4.460 0.640 0.000 0.361 157 C C 0.921 176.019 174.990 0.181 0.000 1.189 157 C CA -0.629 58.414 59.018 0.042 0.000 2.155 157 C CB 0.649 28.431 27.740 0.069 0.000 2.336 157 C HN 0.691 nan 8.230 nan 0.000 0.540 158 L N 4.303 125.676 121.223 0.250 0.000 2.490 158 L HA 0.205 4.929 4.340 0.640 0.000 0.274 158 L C -1.724 175.181 176.870 0.060 0.000 1.201 158 L CA -0.747 54.236 54.840 0.238 0.000 0.869 158 L CB 0.154 42.331 42.059 0.197 0.000 1.123 158 L HN 0.450 nan 8.230 nan 0.000 0.484 159 P HA 0.094 nan 4.420 nan 0.000 0.274 159 P C -1.276 175.816 177.300 -0.346 0.000 1.231 159 P CA -0.600 62.160 63.100 -0.566 0.000 0.790 159 P CB 0.693 31.745 31.700 -1.080 0.000 0.951 160 D N 1.844 122.041 120.400 -0.337 0.000 2.383 160 D HA 0.139 5.162 4.640 0.640 0.000 0.248 160 D C -1.665 174.448 176.300 -0.312 0.000 1.170 160 D CA -1.984 51.893 54.000 -0.206 0.000 0.977 160 D CB -0.910 39.846 40.800 -0.073 0.000 1.120 160 D HN 0.125 nan 8.370 nan 0.000 0.481 161 P HA -0.223 nan 4.420 nan 0.000 0.215 161 P C 1.008 178.158 177.300 -0.249 0.000 1.157 161 P CA 1.690 64.653 63.100 -0.230 0.000 0.874 161 P CB 0.127 31.748 31.700 -0.132 0.000 0.790 162 K N -0.847 119.430 120.400 -0.205 0.000 2.009 162 K HA -0.127 4.577 4.320 0.640 0.000 0.210 162 K C 2.425 178.844 176.600 -0.303 0.000 1.049 162 K CA 1.423 57.595 56.287 -0.193 0.000 0.929 162 K CB -0.557 31.867 32.500 -0.127 0.000 0.714 162 K HN 0.073 nan 8.250 nan 0.000 0.440 163 M N 0.673 120.005 119.600 -0.447 0.000 2.082 163 M HA -0.197 4.667 4.480 0.640 0.000 0.258 163 M C 2.431 178.046 176.300 -1.141 0.000 1.069 163 M CA 1.367 56.203 55.300 -0.774 0.000 1.102 163 M CB -0.705 31.293 32.600 -1.002 0.000 1.336 163 M HN 0.179 nan 8.290 nan 0.000 0.404 164 L N 0.609 121.254 121.223 -0.963 0.000 2.046 164 L HA -0.092 4.632 4.340 0.640 0.000 0.208 164 L C 2.467 179.129 176.870 -0.346 0.000 1.077 164 L CA 2.176 56.566 54.840 -0.750 0.000 0.747 164 L CB -0.937 40.806 42.059 -0.527 0.000 0.896 164 L HN 0.234 nan 8.230 nan 0.000 0.432 165 A N -1.266 121.390 122.820 -0.275 0.000 1.902 165 A HA -0.191 4.513 4.320 0.640 0.000 0.217 165 A C 2.361 179.905 177.584 -0.067 0.000 1.181 165 A CA 2.009 53.970 52.037 -0.127 0.000 0.623 165 A CB -1.006 17.928 19.000 -0.109 0.000 0.818 165 A HN 0.552 nan 8.150 nan 0.000 0.443 166 S N -0.919 114.720 115.700 -0.102 0.000 2.359 166 S HA -0.198 4.656 4.470 0.640 0.000 0.224 166 S C 1.655 176.347 174.600 0.154 0.000 1.035 166 S CA 1.398 59.605 58.200 0.011 0.000 1.018 166 S CB -0.505 62.699 63.200 0.007 0.000 0.876 166 S HN 0.765 nan 8.310 nan 0.000 0.448 167 W N 2.623 123.885 121.300 -0.063 0.000 2.332 167 W HA -0.027 5.026 4.660 0.654 0.000 0.321 167 W C 2.184 178.694 176.519 -0.014 0.000 1.219 167 W CA 0.393 57.709 57.345 -0.049 0.000 1.277 167 W CB -1.694 27.720 29.460 -0.078 0.000 1.161 167 W HN 0.288 nan 8.180 nan 0.000 0.476 168 N N 0.182 119.017 118.700 0.225 0.000 2.104 168 N HA -0.198 4.926 4.740 0.640 0.000 0.190 168 N C 1.640 177.210 175.510 0.100 0.000 1.024 168 N CA 1.799 54.934 53.050 0.141 0.000 0.853 168 N CB -0.906 37.641 38.487 0.100 0.000 1.008 168 N HN 0.389 nan 8.380 nan 0.000 0.424 169 E N 1.230 121.479 120.200 0.081 0.000 2.031 169 E HA -0.209 4.525 4.350 0.640 0.000 0.193 169 E C 2.071 178.710 176.600 0.065 0.000 0.994 169 E CA 1.128 57.564 56.400 0.060 0.000 0.800 169 E CB 0.043 29.769 29.700 0.043 0.000 0.752 169 E HN 0.438 nan 8.360 nan 0.000 0.447 170 R N 0.208 120.755 120.500 0.079 0.000 2.115 170 R HA -0.103 4.621 4.340 0.640 0.000 0.230 170 R C 1.843 178.181 176.300 0.063 0.000 1.111 170 R CA 1.624 57.765 56.100 0.068 0.000 0.976 170 R CB -0.303 30.040 30.300 0.072 0.000 0.870 170 R HN 0.193 nan 8.270 nan 0.000 0.445 171 E N 0.872 121.118 120.200 0.075 0.000 2.076 171 E HA -0.091 4.643 4.350 0.640 0.000 0.190 171 E C 2.046 178.684 176.600 0.064 0.000 0.979 171 E CA 1.738 58.178 56.400 0.067 0.000 0.807 171 E CB 0.068 29.814 29.700 0.077 0.000 0.761 171 E HN 0.594 nan 8.360 nan 0.000 0.454 172 T N -1.339 113.255 114.554 0.067 0.000 2.821 172 T HA -0.091 4.643 4.350 0.640 0.000 0.267 172 T C 2.120 176.850 174.700 0.049 0.000 1.046 172 T CA 1.038 63.172 62.100 0.058 0.000 1.139 172 T CB -0.784 68.118 68.868 0.056 0.000 0.871 172 T HN 0.195 nan 8.240 nan 0.000 0.454 173 G N 1.626 110.455 108.800 0.047 0.000 2.469 173 G HA2 -0.156 4.188 3.960 0.640 0.000 0.219 173 G HA3 -0.156 4.188 3.960 0.640 0.000 0.219 173 G C 1.461 176.385 174.900 0.040 0.000 1.150 173 G CA 1.090 46.215 45.100 0.041 0.000 0.763 173 G HN 0.508 nan 8.290 nan 0.000 0.561 174 L N 0.504 121.753 121.223 0.043 0.000 2.109 174 L HA 0.178 4.902 4.340 0.640 0.000 0.207 174 L C 2.649 179.545 176.870 0.043 0.000 1.086 174 L CA 1.137 56.002 54.840 0.042 0.000 0.760 174 L CB -0.252 41.832 42.059 0.042 0.000 0.910 174 L HN 0.264 nan 8.230 nan 0.000 0.437 175 I N -0.143 120.454 120.570 0.046 0.000 2.208 175 I HA -0.305 4.249 4.170 0.640 0.000 0.245 175 I C 2.609 178.750 176.117 0.040 0.000 1.097 175 I CA 1.164 62.491 61.300 0.045 0.000 1.363 175 I CB -0.725 37.304 38.000 0.048 0.000 1.051 175 I HN 0.355 nan 8.210 nan 0.000 0.413 176 A N 0.810 123.652 122.820 0.037 0.000 1.986 176 A HA -0.260 4.444 4.320 0.640 0.000 0.220 176 A C 2.402 180.005 177.584 0.031 0.000 1.171 176 A CA 2.434 54.491 52.037 0.033 0.000 0.640 176 A CB -1.219 17.799 19.000 0.031 0.000 0.811 176 A HN 0.562 nan 8.150 nan 0.000 0.451 177 T N -3.983 110.590 114.554 0.032 0.000 3.072 177 T HA 0.030 4.764 4.350 0.640 0.000 0.266 177 T C 0.383 175.102 174.700 0.031 0.000 1.127 177 T CA 1.263 63.381 62.100 0.031 0.000 1.107 177 T CB 0.005 68.892 68.868 0.032 0.000 0.910 177 T HN 0.291 nan 8.240 nan 0.000 0.513 178 D N 0.710 121.130 120.400 0.034 0.000 3.036 178 D HA 0.262 5.286 4.640 0.640 0.000 0.244 178 D C -2.620 173.701 176.300 0.036 0.000 1.337 178 D CA -1.391 52.629 54.000 0.034 0.000 0.829 178 D CB 1.178 42.000 40.800 0.037 0.000 1.478 178 D HN 0.023 nan 8.370 nan 0.000 0.570 179 P HA 0.093 nan 4.420 nan 0.000 0.225 179 P C 0.392 177.712 177.300 0.033 0.000 1.156 179 P CA 0.649 63.769 63.100 0.033 0.000 0.787 179 P CB 0.512 32.230 31.700 0.030 0.000 0.802 180 D N -1.575 118.843 120.400 0.031 0.000 2.340 180 D HA 0.044 5.068 4.640 0.640 0.000 0.217 180 D C 0.663 176.984 176.300 0.035 0.000 1.081 180 D CA -0.010 54.008 54.000 0.030 0.000 0.842 180 D CB -0.320 40.495 40.800 0.026 0.000 0.934 180 D HN 0.045 nan 8.370 nan 0.000 0.511 181 R N 1.183 121.707 120.500 0.039 0.000 2.522 181 R HA 0.201 4.925 4.340 0.640 0.000 0.284 181 R C -0.398 175.933 176.300 0.052 0.000 1.032 181 R CA 0.210 56.336 56.100 0.045 0.000 1.049 181 R CB 0.246 30.575 30.300 0.049 0.000 0.956 181 R HN -0.014 nan 8.270 nan 0.000 0.422 182 I N 7.642 128.245 120.570 0.054 0.000 2.382 182 I HA 0.301 4.855 4.170 0.640 0.000 0.285 182 I C -1.912 174.253 176.117 0.079 0.000 1.007 182 I CA -2.319 59.019 61.300 0.064 0.000 1.142 182 I CB 1.695 39.728 38.000 0.056 0.000 1.289 182 I HN 0.525 nan 8.210 nan 0.000 0.453 183 P HA 0.276 nan 4.420 nan 0.000 0.276 183 P C 0.262 177.619 177.300 0.096 0.000 1.252 183 P CA -0.329 62.837 63.100 0.109 0.000 0.802 183 P CB 0.599 32.397 31.700 0.162 0.000 1.035 184 G N 0.109 108.963 108.800 0.091 0.000 2.636 184 G HA2 0.144 4.488 3.960 0.640 0.000 0.246 184 G HA3 0.144 4.488 3.960 0.640 0.000 0.246 184 G C 0.782 175.734 174.900 0.088 0.000 1.216 184 G CA -0.525 44.623 45.100 0.080 0.000 0.854 184 G HN 0.472 nan 8.290 nan 0.000 0.572 185 L N 0.312 121.579 121.223 0.073 0.000 2.270 185 L HA 0.296 5.020 4.340 0.640 0.000 0.210 185 L C 1.499 178.412 176.870 0.072 0.000 1.104 185 L CA 1.116 55.997 54.840 0.069 0.000 0.804 185 L CB -0.419 41.675 42.059 0.057 0.000 0.937 185 L HN 0.648 nan 8.230 nan 0.000 0.450 186 A N -0.986 121.879 122.820 0.076 0.000 2.568 186 A HA 0.605 5.309 4.320 0.640 0.000 0.291 186 A C -1.376 176.260 177.584 0.086 0.000 1.159 186 A CA -0.693 51.392 52.037 0.081 0.000 0.679 186 A CB 1.179 20.219 19.000 0.067 0.000 1.285 186 A HN 0.036 nan 8.150 nan 0.000 0.428 187 N N 1.572 120.327 118.700 0.092 0.000 2.442 187 N HA 0.517 5.641 4.740 0.640 0.000 0.274 187 N C -2.901 172.660 175.510 0.085 0.000 1.002 187 N CA -0.879 52.222 53.050 0.085 0.000 0.910 187 N CB 2.192 40.734 38.487 0.092 0.000 1.244 187 N HN 0.500 nan 8.380 nan 0.000 0.492 188 P HA 0.388 nan 4.420 nan 0.000 0.276 188 P C -2.683 174.668 177.300 0.085 0.000 1.261 188 P CA -1.263 61.884 63.100 0.078 0.000 0.800 188 P CB -0.275 31.462 31.700 0.063 0.000 1.066 189 P HA 0.093 nan 4.420 nan 0.000 0.266 189 P C -0.161 177.183 177.300 0.073 0.000 1.193 189 P CA 0.630 63.789 63.100 0.099 0.000 0.770 189 P CB 0.114 31.878 31.700 0.107 0.000 0.836 190 N N 1.216 119.957 118.700 0.069 0.000 2.599 190 N HA 0.300 5.424 4.740 0.640 0.000 0.283 190 N C 0.043 175.583 175.510 0.050 0.000 1.160 190 N CA -0.433 52.647 53.050 0.049 0.000 0.869 190 N CB 1.127 39.636 38.487 0.036 0.000 1.448 190 N HN 0.197 nan 8.380 nan 0.000 0.535 191 A N 2.258 125.103 122.820 0.043 0.000 2.067 191 A HA 0.011 4.715 4.320 0.640 0.000 0.217 191 A C 1.702 179.304 177.584 0.029 0.000 1.156 191 A CA 1.560 53.621 52.037 0.041 0.000 0.683 191 A CB -0.438 18.580 19.000 0.030 0.000 0.808 191 A HN 0.663 nan 8.150 nan 0.000 0.455 192 T N 0.675 115.238 114.554 0.016 0.000 2.635 192 T HA -0.159 4.574 4.350 0.640 0.000 0.267 192 T C 1.736 176.432 174.700 -0.007 0.000 1.040 192 T CA 2.221 64.318 62.100 -0.005 0.000 1.156 192 T CB -0.520 68.343 68.868 -0.008 0.000 0.863 192 T HN 0.739 nan 8.240 nan 0.000 0.430 193 T N -0.734 113.842 114.554 0.037 0.000 3.176 193 T HA 0.664 5.398 4.350 0.640 0.000 0.263 193 T C 0.327 175.170 174.700 0.239 0.000 1.021 193 T CA -0.239 61.925 62.100 0.107 0.000 0.905 193 T CB 0.071 69.001 68.868 0.103 0.000 1.057 193 T HN 0.352 nan 8.240 nan 0.000 0.558 194 A N 2.104 125.030 122.820 0.177 0.000 2.409 194 A HA 0.455 5.159 4.320 0.640 0.000 0.267 194 A C -0.249 177.552 177.584 0.363 0.000 1.127 194 A CA -0.371 51.793 52.037 0.212 0.000 0.795 194 A CB -0.088 18.988 19.000 0.127 0.000 1.061 194 A HN 0.574 nan 8.150 nan 0.000 0.502 195 H N 4.065 123.300 119.070 0.276 0.000 2.581 195 H HA 0.421 5.362 4.556 0.642 0.000 0.308 195 H C -0.285 175.137 175.328 0.157 0.000 1.040 195 H CA -1.342 54.869 56.048 0.271 0.000 1.231 195 H CB 0.957 30.835 29.762 0.193 0.000 1.396 195 H HN 0.523 nan 8.280 nan 0.000 0.467 196 M N 4.418 124.295 119.600 0.462 0.000 2.655 196 M HA 0.203 5.067 4.480 0.640 0.000 0.311 196 M C 1.286 177.691 176.300 0.176 0.000 1.229 196 M CA 0.391 55.818 55.300 0.211 0.000 0.972 196 M CB -0.568 32.083 32.600 0.085 0.000 1.366 196 M HN 0.898 nan 8.290 nan 0.000 0.500 197 G N 1.984 110.954 108.800 0.284 0.000 2.561 197 G HA2 -0.324 4.020 3.960 0.640 0.000 0.289 197 G HA3 -0.324 4.020 3.960 0.640 0.000 0.289 197 G C 0.350 175.370 174.900 0.200 0.000 1.169 197 G CA 0.140 45.345 45.100 0.175 0.000 0.980 197 G HN 0.523 nan 8.290 nan 0.000 0.550 198 Q N 0.528 120.386 119.800 0.097 0.000 2.322 198 Q HA 0.378 5.102 4.340 0.640 0.000 0.203 198 Q C 1.095 177.128 176.000 0.054 0.000 0.923 198 Q CA -0.175 55.674 55.803 0.077 0.000 0.949 198 Q CB 0.167 28.940 28.738 0.059 0.000 1.039 198 Q HN 0.525 nan 8.270 nan 0.000 0.496 199 M N 1.255 120.885 119.600 0.049 0.000 2.228 199 M HA 0.084 4.947 4.480 0.640 0.000 0.351 199 M C -0.037 176.277 176.300 0.024 0.000 1.233 199 M CA 0.648 55.961 55.300 0.022 0.000 1.129 199 M CB 0.646 33.242 32.600 -0.007 0.000 1.604 199 M HN -0.011 nan 8.290 nan 0.000 0.457 200 Q N 1.251 121.059 119.800 0.013 0.000 2.394 200 Q HA 0.667 5.391 4.340 0.640 0.000 0.273 200 Q C 0.247 176.248 176.000 0.002 0.000 1.089 200 Q CA 0.189 55.998 55.803 0.010 0.000 0.812 200 Q CB 2.232 30.978 28.738 0.013 0.000 1.353 200 Q HN 0.969 nan 8.270 nan 0.000 0.438 201 G N 2.191 110.991 108.800 -0.000 0.000 2.512 201 G HA2 -0.370 3.974 3.960 0.640 0.000 0.254 201 G HA3 -0.370 3.974 3.960 0.640 0.000 0.254 201 G C 0.711 175.608 174.900 -0.004 0.000 1.199 201 G CA 0.592 45.691 45.100 -0.002 0.000 0.941 201 G HN 0.577 nan 8.290 nan 0.000 0.569 202 E N 0.690 120.888 120.200 -0.003 0.000 2.107 202 E HA 0.238 4.972 4.350 0.640 0.000 0.191 202 E C 2.845 179.441 176.600 -0.007 0.000 0.982 202 E CA 2.569 58.968 56.400 -0.003 0.000 0.809 202 E CB -0.777 28.924 29.700 0.001 0.000 0.756 202 E HN 1.251 nan 8.360 nan 0.000 0.459 203 A N 1.346 124.161 122.820 -0.009 0.000 1.933 203 A HA -0.176 4.528 4.320 0.640 0.000 0.218 203 A C 2.257 179.813 177.584 -0.047 0.000 1.175 203 A CA 1.596 53.621 52.037 -0.020 0.000 0.628 203 A CB -0.599 18.393 19.000 -0.013 0.000 0.814 203 A HN 0.174 nan 8.150 nan 0.000 0.444 204 R N 0.351 120.830 120.500 -0.034 0.000 2.073 204 R HA -0.158 4.566 4.340 0.640 0.000 0.234 204 R C 1.210 177.489 176.300 -0.035 0.000 1.134 204 R CA 2.126 58.204 56.100 -0.038 0.000 0.952 204 R CB -0.719 29.576 30.300 -0.009 0.000 0.850 204 R HN 0.519 nan 8.270 nan 0.000 0.433 205 D N 0.578 120.968 120.400 -0.018 0.000 2.178 205 D HA -0.120 4.904 4.640 0.640 0.000 0.202 205 D C 1.865 178.161 176.300 -0.006 0.000 0.974 205 D CA 0.748 54.743 54.000 -0.008 0.000 0.841 205 D CB -0.044 40.753 40.800 -0.004 0.000 0.953 205 D HN 0.257 nan 8.370 nan 0.000 0.478 206 K N 0.825 121.219 120.400 -0.011 0.000 1.991 206 K HA -0.098 4.606 4.320 0.640 0.000 0.212 206 K C 2.186 178.784 176.600 -0.002 0.000 1.049 206 K CA 1.184 57.472 56.287 0.002 0.000 0.932 206 K CB -0.189 32.315 32.500 0.006 0.000 0.717 206 K HN 0.008 nan 8.250 nan 0.000 0.441 207 A N 1.239 124.003 122.820 -0.094 0.000 1.908 207 A HA -0.157 4.547 4.320 0.640 0.000 0.218 207 A C 2.291 179.824 177.584 -0.085 0.000 1.181 207 A CA 2.087 53.958 52.037 -0.277 0.000 0.627 207 A CB -0.624 17.951 19.000 -0.709 0.000 0.818 207 A HN 0.422 nan 8.150 nan 0.000 0.445 208 A N -0.563 122.234 122.820 -0.038 0.000 2.015 208 A HA 0.239 4.943 4.320 0.640 0.000 0.219 208 A C 2.320 179.939 177.584 0.059 0.000 1.163 208 A CA 1.774 53.828 52.037 0.029 0.000 0.646 208 A CB -0.660 18.358 19.000 0.030 0.000 0.806 208 A HN 1.025 nan 8.150 nan 0.000 0.448 209 A N 0.267 123.120 122.820 0.053 0.000 2.072 209 A HA 0.034 4.738 4.320 0.640 0.000 0.216 209 A C 1.678 179.315 177.584 0.087 0.000 1.156 209 A CA 1.246 53.319 52.037 0.061 0.000 0.701 209 A CB -0.263 18.764 19.000 0.045 0.000 0.816 209 A HN 0.739 nan 8.150 nan 0.000 0.458 210 E N -0.799 119.475 120.200 0.124 0.000 2.526 210 E HA 0.280 5.014 4.350 0.640 0.000 0.208 210 E C 0.745 177.472 176.600 0.212 0.000 0.997 210 E CA 0.027 56.518 56.400 0.151 0.000 0.961 210 E CB 0.002 29.787 29.700 0.142 0.000 1.030 210 E HN 0.267 nan 8.360 nan 0.000 0.483 211 G N 1.441 110.388 108.800 0.244 0.000 2.358 211 G HA2 0.413 4.756 3.960 0.640 0.000 0.273 211 G HA3 0.413 4.756 3.960 0.640 0.000 0.273 211 G C 0.030 175.074 174.900 0.240 0.000 1.215 211 G CA -0.105 45.167 45.100 0.286 0.000 0.910 211 G HN 0.330 nan 8.290 nan 0.000 0.467 212 A N 4.085 127.088 122.820 0.304 0.000 2.440 212 A HA 0.473 5.176 4.320 0.640 0.000 0.251 212 A C 0.902 178.674 177.584 0.314 0.000 1.089 212 A CA -0.507 51.732 52.037 0.337 0.000 0.779 212 A CB 0.360 19.666 19.000 0.510 0.000 1.022 212 A HN 0.667 nan 8.150 nan 0.000 0.492 213 R N 1.524 122.165 120.500 0.235 0.000 2.698 213 R HA 0.068 4.792 4.340 0.640 0.000 0.266 213 R C 1.357 177.837 176.300 0.301 0.000 1.026 213 R CA 0.827 57.047 56.100 0.199 0.000 1.102 213 R CB -0.224 30.166 30.300 0.149 0.000 0.978 213 R HN 0.887 nan 8.270 nan 0.000 0.436 214 T N -2.447 112.271 114.554 0.273 0.000 3.129 214 T HA 0.019 4.753 4.350 0.640 0.000 0.251 214 T C 1.753 176.699 174.700 0.411 0.000 1.117 214 T CA 0.044 62.381 62.100 0.395 0.000 1.034 214 T CB 0.018 69.006 68.868 0.200 0.000 0.968 214 T HN 0.217 nan 8.240 nan 0.000 0.526 215 V N 2.252 122.390 119.914 0.374 0.000 2.255 215 V HA 0.030 4.534 4.120 0.640 0.000 0.247 215 V C -1.225 175.043 176.094 0.290 0.000 1.051 215 V CA 1.240 63.789 62.300 0.414 0.000 1.018 215 V CB -1.277 30.742 31.823 0.327 0.000 0.641 215 V HN 0.543 nan 8.190 nan 0.000 0.445 216 P HA 0.345 nan 4.420 nan 0.000 0.293 216 P C -2.852 174.435 177.300 -0.022 0.000 1.291 216 P CA -2.380 60.754 63.100 0.056 0.000 0.867 216 P CB 1.148 32.843 31.700 -0.008 0.000 1.074 217 P HA 0.222 nan 4.420 nan 0.000 0.269 217 P C -0.223 176.974 177.300 -0.171 0.000 1.209 217 P CA 0.252 63.294 63.100 -0.097 0.000 0.776 217 P CB 1.117 32.771 31.700 -0.077 0.000 0.876 218 R N 0.839 121.226 120.500 -0.189 0.000 2.906 218 R HA 0.220 4.944 4.340 0.640 0.000 0.258 218 R C 1.271 177.562 176.300 -0.014 0.000 1.156 218 R CA -0.727 55.206 56.100 -0.279 0.000 0.996 218 R CB 0.192 29.932 30.300 -0.932 0.000 1.259 218 R HN 0.185 nan 8.270 nan 0.000 0.462 219 E N 0.805 121.035 120.200 0.050 0.000 2.171 219 E HA -0.244 4.490 4.350 0.640 0.000 0.197 219 E C 1.527 178.322 176.600 0.326 0.000 0.997 219 E CA 2.157 58.673 56.400 0.193 0.000 0.810 219 E CB -0.384 29.461 29.700 0.243 0.000 0.738 219 E HN 0.613 nan 8.360 nan 0.000 0.467 220 H N -2.632 116.525 119.070 0.145 0.000 2.547 220 H HA 0.281 5.224 4.556 0.644 0.000 0.272 220 H C 1.296 176.730 175.328 0.177 0.000 0.989 220 H CA 0.126 56.326 56.048 0.253 0.000 1.214 220 H CB 0.327 30.168 29.762 0.132 0.000 1.389 220 H HN 0.184 nan 8.280 nan 0.000 0.577 221 G N -0.116 108.617 108.800 -0.111 0.000 2.952 221 G HA2 0.092 4.436 3.960 0.640 0.000 0.226 221 G HA3 0.092 4.436 3.960 0.640 0.000 0.226 221 G C 0.712 175.313 174.900 -0.499 0.000 1.462 221 G CA 0.241 45.224 45.100 -0.195 0.000 1.157 221 G HN 1.362 nan 8.290 nan 0.000 0.544 222 G N 0.440 108.861 108.800 -0.632 0.000 2.498 222 G HA2 -0.016 4.328 3.960 0.640 0.000 0.251 222 G HA3 -0.016 4.328 3.960 0.640 0.000 0.251 222 G C 0.156 174.977 174.900 -0.131 0.000 1.170 222 G CA 0.918 45.778 45.100 -0.400 0.000 0.944 222 G HN 2.097 nan 8.290 nan 0.000 0.567 223 N N 1.209 119.877 118.700 -0.055 0.000 3.178 223 N HA 0.333 5.457 4.740 0.640 0.000 0.300 223 N C 1.330 176.799 175.510 -0.067 0.000 1.242 223 N CA 0.626 53.626 53.050 -0.084 0.000 1.192 223 N CB -0.850 37.604 38.487 -0.056 0.000 1.463 223 N HN 0.628 nan 8.380 nan 0.000 0.539 224 C N -0.127 119.118 119.300 -0.092 0.000 2.485 224 C HA 0.073 4.917 4.460 0.640 0.000 0.277 224 C C 0.448 175.394 174.990 -0.073 0.000 1.376 224 C CA -0.312 58.655 59.018 -0.084 0.000 1.759 224 C CB -0.670 27.010 27.740 -0.099 0.000 1.970 224 C HN 0.621 nan 8.230 nan 0.000 0.509 225 D N 0.591 120.953 120.400 -0.064 0.000 2.708 225 D HA -0.163 4.861 4.640 0.640 0.000 0.236 225 D C -0.324 175.940 176.300 -0.060 0.000 1.146 225 D CA 0.741 54.743 54.000 0.003 0.000 0.662 225 D CB -1.206 39.633 40.800 0.065 0.000 1.059 225 D HN 0.514 nan 8.370 nan 0.000 0.428 226 I N 1.040 121.526 120.570 -0.140 0.000 2.308 226 I HA 0.004 4.558 4.170 0.640 0.000 0.293 226 I C 2.011 177.890 176.117 -0.397 0.000 1.078 226 I CA -0.383 60.787 61.300 -0.217 0.000 1.292 226 I CB 0.834 38.712 38.000 -0.204 0.000 1.423 226 I HN -0.002 nan 8.210 nan 0.000 0.493 227 K N 4.134 124.214 120.400 -0.533 0.000 2.218 227 K HA -0.185 4.518 4.320 0.640 0.000 0.205 227 K C 0.500 176.696 176.600 -0.672 0.000 1.046 227 K CA 1.522 57.187 56.287 -1.037 0.000 0.933 227 K CB 0.025 32.167 32.500 -0.596 0.000 0.728 227 K HN 0.528 nan 8.250 nan 0.000 0.454 228 D N 0.908 121.104 120.400 -0.341 0.000 2.355 228 D HA -0.009 5.015 4.640 0.640 0.000 0.218 228 D C 0.552 176.802 176.300 -0.082 0.000 1.004 228 D CA 0.295 54.211 54.000 -0.140 0.000 0.880 228 D CB 0.204 40.996 40.800 -0.014 0.000 0.911 228 D HN 0.224 nan 8.370 nan 0.000 0.528 229 L N 2.339 123.328 121.223 -0.391 0.000 2.437 229 L HA 0.052 4.776 4.340 0.640 0.000 0.243 229 L C 0.379 177.060 176.870 -0.315 0.000 1.346 229 L CA -0.141 54.316 54.840 -0.640 0.000 1.233 229 L CB -0.399 41.136 42.059 -0.873 0.000 1.436 229 L HN -0.084 nan 8.230 nan 0.000 0.416 230 S N 1.702 117.282 115.700 -0.200 0.000 2.739 230 S HA 0.539 5.393 4.470 0.640 0.000 0.306 230 S C -0.052 174.453 174.600 -0.158 0.000 1.115 230 S CA -1.081 57.030 58.200 -0.147 0.000 0.985 230 S CB 1.256 64.370 63.200 -0.143 0.000 1.133 230 S HN 0.607 nan 8.310 nan 0.000 0.541 231 R N 0.045 120.437 120.500 -0.181 0.000 2.494 231 R HA 0.418 5.142 4.340 0.640 0.000 0.291 231 R C 1.091 177.299 176.300 -0.153 0.000 0.953 231 R CA 0.534 56.523 56.100 -0.186 0.000 1.098 231 R CB -1.059 29.104 30.300 -0.228 0.000 0.911 231 R HN 1.576 nan 8.270 nan 0.000 0.407 232 G N 1.772 110.488 108.800 -0.139 0.000 2.218 232 G HA2 -0.267 4.077 3.960 0.640 0.000 0.216 232 G HA3 -0.267 4.077 3.960 0.640 0.000 0.216 232 G C -0.014 174.827 174.900 -0.099 0.000 0.994 232 G CA 0.041 45.071 45.100 -0.117 0.000 0.637 232 G HN 0.659 nan 8.290 nan 0.000 0.505 233 S N 0.015 115.656 115.700 -0.098 0.000 2.614 233 S HA 0.628 5.482 4.470 0.640 0.000 0.265 233 S C 0.394 174.933 174.600 -0.103 0.000 1.303 233 S CA -0.072 58.092 58.200 -0.060 0.000 1.000 233 S CB 1.516 64.685 63.200 -0.052 0.000 0.935 233 S HN 0.633 nan 8.310 nan 0.000 0.551 234 R N 1.151 121.600 120.500 -0.085 0.000 2.476 234 R HA 0.631 5.355 4.340 0.640 0.000 0.305 234 R C -1.566 174.568 176.300 -0.276 0.000 0.965 234 R CA -0.411 55.552 56.100 -0.228 0.000 0.867 234 R CB 1.176 31.332 30.300 -0.240 0.000 1.176 234 R HN 0.456 nan 8.270 nan 0.000 0.447 235 V N 5.629 125.278 119.914 -0.442 0.000 2.715 235 V HA 0.625 5.129 4.120 0.640 0.000 0.310 235 V C -1.551 174.090 176.094 -0.755 0.000 1.054 235 V CA -0.663 61.347 62.300 -0.483 0.000 0.928 235 V CB 1.656 33.107 31.823 -0.620 0.000 1.007 235 V HN 0.710 nan 8.190 nan 0.000 0.437 236 F N 6.333 126.044 119.950 -0.397 0.000 2.382 236 F HA 0.578 5.488 4.527 0.639 0.000 0.361 236 F C -0.325 175.292 175.800 -0.305 0.000 1.109 236 F CA -0.538 57.304 58.000 -0.263 0.000 1.031 236 F CB 1.046 39.937 39.000 -0.182 0.000 1.234 236 F HN 0.306 nan 8.300 nan 0.000 0.445 237 F N 4.446 124.448 119.950 0.086 0.000 2.404 237 F HA 0.465 5.369 4.527 0.628 0.000 0.339 237 F C -1.944 173.864 175.800 0.014 0.000 1.105 237 F CA -2.566 55.461 58.000 0.045 0.000 1.087 237 F CB 1.133 40.141 39.000 0.013 0.000 1.143 237 F HN 0.223 nan 8.300 nan 0.000 0.491 238 P HA 0.050 nan 4.420 nan 0.000 0.268 238 P C -0.764 176.367 177.300 -0.281 0.000 1.204 238 P CA 0.048 63.084 63.100 -0.105 0.000 0.768 238 P CB 1.117 32.717 31.700 -0.168 0.000 0.842 239 V N 4.787 124.502 119.914 -0.332 0.000 2.427 239 V HA 0.172 4.676 4.120 0.640 0.000 0.286 239 V C 0.573 176.413 176.094 -0.423 0.000 1.034 239 V CA 0.075 62.227 62.300 -0.246 0.000 0.893 239 V CB 0.644 32.432 31.823 -0.058 0.000 0.982 239 V HN 0.513 nan 8.190 nan 0.000 0.452 240 Y N 3.515 123.836 120.300 0.036 0.000 2.535 240 Y HA 0.360 5.293 4.550 0.637 0.000 0.264 240 Y C 0.720 176.618 175.900 -0.002 0.000 1.087 240 Y CA 0.048 58.151 58.100 0.003 0.000 1.285 240 Y CB 0.903 39.340 38.460 -0.038 0.000 1.200 240 Y HN 0.504 nan 8.280 nan 0.000 0.514 241 V N -2.957 117.043 119.914 0.144 0.000 3.074 241 V HA 0.462 4.966 4.120 0.640 0.000 0.314 241 V C -0.644 175.504 176.094 0.089 0.000 1.117 241 V CA -1.331 61.028 62.300 0.098 0.000 1.014 241 V CB 1.910 33.785 31.823 0.086 0.000 1.057 241 V HN -0.103 nan 8.190 nan 0.000 0.438 242 D N 1.541 122.000 120.400 0.100 0.000 2.455 242 D HA 0.378 5.402 4.640 0.640 0.000 0.241 242 D C 1.294 177.694 176.300 0.166 0.000 1.138 242 D CA 1.886 55.965 54.000 0.133 0.000 0.877 242 D CB 1.235 42.123 40.800 0.146 0.000 1.187 242 D HN 1.538 nan 8.370 nan 0.000 0.451 243 G N 2.074 110.987 108.800 0.188 0.000 2.212 243 G HA2 -0.264 4.080 3.960 0.640 0.000 0.266 243 G HA3 -0.264 4.080 3.960 0.640 0.000 0.266 243 G C 0.984 175.862 174.900 -0.036 0.000 0.978 243 G CA 0.756 45.929 45.100 0.121 0.000 0.632 243 G HN 1.299 nan 8.290 nan 0.000 0.537 244 A N -1.071 121.761 122.820 0.021 0.000 1.344 244 A HA 0.351 5.055 4.320 0.640 0.000 0.222 244 A C 2.198 179.789 177.584 0.012 0.000 0.391 244 A CA 2.457 54.508 52.037 0.023 0.000 1.096 244 A CB -1.701 17.313 19.000 0.023 0.000 1.468 244 A HN 2.864 nan 8.150 nan 0.000 0.722 245 G N -1.664 107.098 108.800 -0.065 0.000 2.546 245 G HA2 0.194 4.538 3.960 0.640 0.000 0.285 245 G HA3 0.194 4.538 3.960 0.640 0.000 0.285 245 G C -0.299 174.627 174.900 0.045 0.000 1.105 245 G CA 0.644 45.715 45.100 -0.047 0.000 1.189 245 G HN 2.149 nan 8.290 nan 0.000 0.534 246 L N 1.383 122.606 121.223 0.000 0.000 2.290 246 L HA 0.777 5.501 4.340 0.640 0.000 0.284 246 L C 0.336 177.249 176.870 0.071 0.000 1.078 246 L CA 0.024 54.865 54.840 0.002 0.000 0.815 246 L CB 1.403 43.443 42.059 -0.032 0.000 1.162 246 L HN 0.281 nan 8.230 nan 0.000 0.435 247 S N 3.426 119.214 115.700 0.146 0.000 2.566 247 S HA 0.835 5.689 4.470 0.640 0.000 0.298 247 S C -1.235 173.401 174.600 0.060 0.000 1.083 247 S CA -0.598 57.687 58.200 0.142 0.000 0.978 247 S CB 2.162 65.493 63.200 0.217 0.000 1.073 247 S HN 0.605 nan 8.310 nan 0.000 0.491 248 V N 1.006 120.922 119.914 0.002 0.000 2.932 248 V HA 0.940 5.444 4.120 0.640 0.000 0.307 248 V C -0.178 175.884 176.094 -0.052 0.000 1.147 248 V CA 0.321 62.603 62.300 -0.031 0.000 0.951 248 V CB 1.643 33.453 31.823 -0.021 0.000 1.031 248 V HN 1.118 nan 8.190 nan 0.000 0.426 249 G N 3.167 111.919 108.800 -0.080 0.000 2.490 249 G HA2 0.488 4.832 3.960 0.640 0.000 0.308 249 G HA3 0.488 4.832 3.960 0.640 0.000 0.308 249 G C -0.469 174.369 174.900 -0.103 0.000 1.286 249 G CA 0.487 45.557 45.100 -0.050 0.000 0.825 249 G HN 1.382 nan 8.290 nan 0.000 0.479 250 D N -0.840 119.553 120.400 -0.011 0.000 2.716 250 D HA -0.150 4.874 4.640 0.640 0.000 0.239 250 D C 0.360 176.451 176.300 -0.349 0.000 1.125 250 D CA 0.585 54.536 54.000 -0.083 0.000 0.681 250 D CB -1.403 39.293 40.800 -0.173 0.000 1.070 250 D HN 0.498 nan 8.370 nan 0.000 0.432 251 L N 0.872 121.954 121.223 -0.234 0.000 2.456 251 L HA 0.274 4.998 4.340 0.640 0.000 0.272 251 L C 0.947 177.653 176.870 -0.273 0.000 1.189 251 L CA 0.201 54.836 54.840 -0.342 0.000 0.846 251 L CB 0.628 42.532 42.059 -0.257 0.000 1.111 251 L HN 0.240 nan 8.230 nan 0.000 0.475 252 H N 1.780 120.519 119.070 -0.551 0.000 2.529 252 H HA 0.118 4.570 4.556 -0.173 0.000 0.348 252 H C 0.000 175.031 175.328 -0.496 0.000 1.079 252 H CA -0.719 54.979 56.048 -0.583 0.000 1.198 252 H CB 2.165 31.359 29.762 -0.947 0.000 1.521 252 H HN 0.547 nan 8.280 nan 0.000 0.514 253 F N 1.361 121.114 119.950 -0.329 0.000 2.293 253 F HA 0.033 4.938 4.527 0.629 0.000 0.297 253 F C 0.709 176.384 175.800 -0.209 0.000 1.089 253 F CA 0.821 58.584 58.000 -0.396 0.000 1.377 253 F CB 0.614 39.271 39.000 -0.572 0.000 1.051 253 F HN 0.366 nan 8.300 nan 0.000 0.511 254 S N -1.046 114.665 115.700 0.019 0.000 2.615 254 S HA 0.438 5.292 4.470 0.640 0.000 0.268 254 S C -1.703 172.907 174.600 0.016 0.000 1.146 254 S CA -0.640 57.613 58.200 0.088 0.000 0.818 254 S CB 1.397 64.752 63.200 0.259 0.000 1.111 254 S HN 0.225 nan 8.310 nan 0.000 0.465 255 Q N 0.292 120.111 119.800 0.031 0.000 2.617 255 Q HA 0.485 5.209 4.340 0.640 0.000 0.270 255 Q C -0.965 174.976 176.000 -0.097 0.000 0.967 255 Q CA -0.590 55.178 55.803 -0.058 0.000 0.887 255 Q CB 1.239 30.019 28.738 0.069 0.000 1.516 255 Q HN 0.961 nan 8.270 nan 0.000 0.395 256 G N 1.421 110.153 108.800 -0.113 0.000 2.451 256 G HA2 0.326 4.670 3.960 0.640 0.000 0.303 256 G HA3 0.326 4.670 3.960 0.640 0.000 0.303 256 G C -0.607 174.243 174.900 -0.083 0.000 1.166 256 G CA -0.303 44.742 45.100 -0.092 0.000 0.884 256 G HN 0.579 nan 8.290 nan 0.000 0.514 257 D N -0.294 120.057 120.400 -0.082 0.000 2.493 257 D HA 0.364 5.388 4.640 0.640 0.000 0.240 257 D C 1.405 177.669 176.300 -0.059 0.000 1.142 257 D CA 1.840 55.767 54.000 -0.122 0.000 0.872 257 D CB 1.112 41.804 40.800 -0.180 0.000 1.173 257 D HN 0.830 nan 8.370 nan 0.000 0.467 258 G N 2.870 111.585 108.800 -0.140 0.000 2.258 258 G HA2 -0.348 3.996 3.960 0.640 0.000 0.233 258 G HA3 -0.348 3.996 3.960 0.640 0.000 0.233 258 G C 0.486 175.310 174.900 -0.126 0.000 1.006 258 G CA 0.283 45.289 45.100 -0.157 0.000 0.620 258 G HN 0.700 nan 8.290 nan 0.000 0.511 259 E N 0.280 120.434 120.200 -0.077 0.000 2.199 259 E HA -0.294 4.440 4.350 0.640 0.000 0.208 259 E C 1.699 178.290 176.600 -0.016 0.000 1.310 259 E CA 0.659 57.026 56.400 -0.056 0.000 0.709 259 E CB -1.344 28.337 29.700 -0.033 0.000 1.127 259 E HN 1.301 nan 8.360 nan 0.000 0.354 260 I N -2.550 118.021 120.570 0.002 0.000 2.423 260 I HA -0.227 4.327 4.170 0.640 0.000 0.254 260 I C 2.020 178.281 176.117 0.240 0.000 1.151 260 I CA 1.716 63.083 61.300 0.112 0.000 1.421 260 I CB -0.680 37.451 38.000 0.219 0.000 1.079 260 I HN 0.239 nan 8.210 nan 0.000 0.431 261 T N -2.460 112.119 114.554 0.041 0.000 3.072 261 T HA -0.065 4.669 4.350 0.640 0.000 0.266 261 T C 1.267 176.051 174.700 0.140 0.000 1.127 261 T CA 0.632 62.664 62.100 -0.113 0.000 1.107 261 T CB -0.361 68.366 68.868 -0.235 0.000 0.910 261 T HN 0.504 nan 8.240 nan 0.000 0.513 262 F N -0.001 119.947 119.950 -0.004 0.000 2.571 262 F HA -0.330 4.545 4.527 0.580 0.000 0.671 262 F C 1.055 176.810 175.800 -0.076 0.000 0.488 262 F CA 0.952 58.987 58.000 0.058 0.000 0.731 262 F CB -1.606 37.560 39.000 0.278 0.000 1.619 262 F HN 0.411 nan 8.300 nan 0.000 0.262 263 C N 3.670 122.811 119.300 -0.265 0.000 2.756 263 C HA 0.528 5.372 4.460 0.640 0.000 0.504 263 C C 1.078 175.927 174.990 -0.235 0.000 1.028 263 C CA 1.051 59.842 59.018 -0.377 0.000 1.167 263 C CB -2.236 25.024 27.740 -0.800 0.000 1.444 263 C HN 1.553 nan 8.230 nan 0.000 0.577 264 G N 3.484 112.044 108.800 -0.399 0.000 2.750 264 G HA2 0.379 4.723 3.960 0.640 0.000 0.228 264 G HA3 0.379 4.723 3.960 0.640 0.000 0.228 264 G C 0.166 174.863 174.900 -0.338 0.000 1.367 264 G CA -0.139 44.652 45.100 -0.515 0.000 0.871 264 G HN 2.866 nan 8.290 nan 0.000 0.560 265 A N -2.273 120.324 122.820 -0.372 0.000 4.772 265 A HA 0.084 4.787 4.320 0.640 0.000 0.553 265 A C 0.228 177.514 177.584 -0.496 0.000 1.107 265 A CA 0.894 52.595 52.037 -0.561 0.000 0.419 265 A CB -1.205 17.051 19.000 -1.239 0.000 3.151 265 A HN 2.145 nan 8.150 nan 0.000 0.491 266 I N 1.362 121.645 120.570 -0.477 0.000 2.282 266 I HA 0.215 4.768 4.170 0.640 0.000 0.290 266 I C 0.394 176.313 176.117 -0.331 0.000 1.090 266 I CA -0.236 60.848 61.300 -0.360 0.000 1.231 266 I CB 0.733 38.580 38.000 -0.255 0.000 1.434 266 I HN 0.483 nan 8.210 nan 0.000 0.487 267 E N 8.244 128.120 120.200 -0.539 0.000 2.360 267 E HA 0.399 5.133 4.350 0.640 0.000 0.269 267 E C -0.302 176.105 176.600 -0.321 0.000 1.022 267 E CA 0.088 56.150 56.400 -0.564 0.000 0.887 267 E CB 1.486 30.518 29.700 -1.112 0.000 0.990 267 E HN 0.610 nan 8.360 nan 0.000 0.426 268 M N -0.740 118.805 119.600 -0.092 0.000 2.644 268 M HA 0.709 5.573 4.480 0.640 0.000 0.273 268 M C -1.257 175.059 176.300 0.027 0.000 1.253 268 M CA -1.038 54.255 55.300 -0.012 0.000 0.852 268 M CB 1.833 34.490 32.600 0.095 0.000 1.708 268 M HN 0.271 nan 8.290 nan 0.000 0.471 269 A N 0.487 123.315 122.820 0.013 0.000 2.271 269 A HA 1.017 5.721 4.320 0.640 0.000 0.288 269 A C 0.310 177.891 177.584 -0.005 0.000 1.094 269 A CA 0.271 52.326 52.037 0.029 0.000 0.828 269 A CB 0.480 19.497 19.000 0.027 0.000 1.091 269 A HN 1.536 nan 8.150 nan 0.000 0.493 270 G N -0.953 107.844 108.800 -0.004 0.000 2.392 270 G HA2 0.490 4.834 3.960 0.640 0.000 0.260 270 G HA3 0.490 4.834 3.960 0.640 0.000 0.260 270 G C -1.271 173.668 174.900 0.065 0.000 1.226 270 G CA -0.019 45.061 45.100 -0.034 0.000 0.913 270 G HN 1.575 nan 8.290 nan 0.000 0.483 271 W N -0.831 120.444 121.300 -0.043 0.000 3.118 271 W HA 0.756 5.811 4.660 0.657 0.000 0.328 271 W C -1.767 174.726 176.519 -0.042 0.000 1.239 271 W CA -1.277 56.045 57.345 -0.037 0.000 1.176 271 W CB 1.178 30.619 29.460 -0.032 0.000 1.433 271 W HN 0.596 nan 8.180 nan 0.000 0.562 272 V N 1.558 121.617 119.914 0.241 0.000 2.638 272 V HA 0.287 4.791 4.120 0.640 0.000 0.306 272 V C -0.745 175.523 176.094 0.289 0.000 1.052 272 V CA -0.691 61.679 62.300 0.116 0.000 0.885 272 V CB 1.795 33.614 31.823 -0.006 0.000 0.999 272 V HN 0.705 nan 8.190 nan 0.000 0.424 273 H N 6.360 125.536 119.070 0.176 0.000 2.476 273 H HA 0.800 5.738 4.556 0.638 0.000 0.328 273 H C -0.462 174.800 175.328 -0.111 0.000 1.073 273 H CA -0.760 55.328 56.048 0.066 0.000 1.229 273 H CB 1.236 31.104 29.762 0.176 0.000 1.432 273 H HN 0.767 nan 8.280 nan 0.000 0.477 274 M N 3.267 122.832 119.600 -0.059 0.000 2.575 274 M HA 0.452 5.316 4.480 0.640 0.000 0.284 274 M C -1.976 174.093 176.300 -0.385 0.000 1.253 274 M CA -1.158 53.976 55.300 -0.277 0.000 0.861 274 M CB 2.961 35.374 32.600 -0.312 0.000 1.733 274 M HN 0.384 nan 8.290 nan 0.000 0.462 275 K N 1.689 121.936 120.400 -0.255 0.000 2.316 275 K HA 0.793 5.497 4.320 0.640 0.000 0.251 275 K C -1.530 175.013 176.600 -0.095 0.000 0.934 275 K CA -0.816 55.375 56.287 -0.159 0.000 0.802 275 K CB 2.463 34.903 32.500 -0.100 0.000 1.171 275 K HN 0.782 nan 8.250 nan 0.000 0.426 276 V N -0.073 119.849 119.914 0.013 0.000 2.823 276 V HA 0.851 5.354 4.120 0.640 0.000 0.312 276 V C -0.722 175.412 176.094 0.068 0.000 1.072 276 V CA -0.349 61.989 62.300 0.063 0.000 0.937 276 V CB 1.362 33.281 31.823 0.160 0.000 1.013 276 V HN 0.972 nan 8.190 nan 0.000 0.430 277 S N 3.666 119.397 115.700 0.052 0.000 2.727 277 S HA 0.846 5.700 4.470 0.640 0.000 0.278 277 S C -1.346 173.296 174.600 0.070 0.000 1.186 277 S CA -1.020 57.215 58.200 0.059 0.000 0.836 277 S CB 1.561 64.784 63.200 0.039 0.000 1.186 277 S HN 0.984 nan 8.310 nan 0.000 0.499 278 L N 0.503 121.773 121.223 0.079 0.000 2.388 278 L HA 0.639 5.363 4.340 0.640 0.000 0.264 278 L C -1.226 175.707 176.870 0.105 0.000 0.998 278 L CA -0.858 54.038 54.840 0.092 0.000 0.817 278 L CB 1.949 44.059 42.059 0.086 0.000 1.338 278 L HN 0.648 nan 8.230 nan 0.000 0.414 279 I N 2.960 123.605 120.570 0.126 0.000 2.359 279 I HA 0.244 4.798 4.170 0.640 0.000 0.284 279 I C -0.338 175.841 176.117 0.104 0.000 1.018 279 I CA -0.932 60.448 61.300 0.135 0.000 1.173 279 I CB 1.253 39.368 38.000 0.192 0.000 1.326 279 I HN 0.379 nan 8.210 nan 0.000 0.462 280 K N 4.820 125.267 120.400 0.079 0.000 2.412 280 K HA 0.158 4.862 4.320 0.640 0.000 0.284 280 K C 1.019 177.645 176.600 0.044 0.000 1.046 280 K CA 0.205 56.525 56.287 0.055 0.000 0.999 280 K CB 0.370 32.896 32.500 0.043 0.000 0.941 280 K HN 0.951 nan 8.250 nan 0.000 0.474 281 G N 2.740 111.561 108.800 0.036 0.000 2.198 281 G HA2 -0.296 4.048 3.960 0.640 0.000 0.260 281 G HA3 -0.296 4.048 3.960 0.640 0.000 0.260 281 G C 1.102 176.020 174.900 0.030 0.000 1.025 281 G CA 0.538 45.650 45.100 0.019 0.000 0.769 281 G HN 0.728 nan 8.290 nan 0.000 0.507 282 G N -0.107 108.737 108.800 0.073 0.000 2.442 282 G HA2 -0.113 4.231 3.960 0.640 0.000 0.219 282 G HA3 -0.113 4.231 3.960 0.640 0.000 0.219 282 G C 1.793 176.772 174.900 0.132 0.000 1.141 282 G CA 1.497 46.685 45.100 0.147 0.000 0.763 282 G HN 0.580 nan 8.290 nan 0.000 0.554 283 M N 0.674 120.312 119.600 0.063 0.000 2.117 283 M HA -0.015 4.849 4.480 0.640 0.000 0.262 283 M C 3.008 179.327 176.300 0.032 0.000 1.065 283 M CA 1.563 56.889 55.300 0.043 0.000 1.114 283 M CB -0.200 32.399 32.600 -0.002 0.000 1.361 283 M HN 0.319 nan 8.290 nan 0.000 0.408 284 A N 0.114 122.937 122.820 0.004 0.000 1.930 284 A HA -0.087 4.617 4.320 0.640 0.000 0.215 284 A C 2.073 179.620 177.584 -0.063 0.000 1.176 284 A CA 1.230 53.255 52.037 -0.020 0.000 0.632 284 A CB -0.380 18.605 19.000 -0.024 0.000 0.819 284 A HN 0.362 nan 8.150 nan 0.000 0.445 285 K N -1.589 118.747 120.400 -0.107 0.000 2.103 285 K HA -0.156 4.548 4.320 0.640 0.000 0.207 285 K C 0.764 177.112 176.600 -0.418 0.000 1.048 285 K CA 1.862 57.975 56.287 -0.290 0.000 0.930 285 K CB -0.251 32.017 32.500 -0.387 0.000 0.716 285 K HN 0.687 nan 8.250 nan 0.000 0.444 286 Y N -0.756 119.510 120.300 -0.056 0.000 2.531 286 Y HA 0.217 5.152 4.550 0.642 0.000 0.249 286 Y C 0.787 176.649 175.900 -0.064 0.000 1.168 286 Y CA -0.151 57.903 58.100 -0.077 0.000 1.226 286 Y CB 1.374 39.762 38.460 -0.119 0.000 1.177 286 Y HN 0.122 nan 8.280 nan 0.000 0.527 287 G N 1.737 110.569 108.800 0.053 0.000 2.338 287 G HA2 -0.266 4.078 3.960 0.640 0.000 0.296 287 G HA3 -0.266 4.078 3.960 0.640 0.000 0.296 287 G C -0.249 174.675 174.900 0.041 0.000 1.040 287 G CA -0.128 44.992 45.100 0.032 0.000 1.004 287 G HN 0.186 nan 8.290 nan 0.000 0.509 288 I N -0.120 120.481 120.570 0.052 0.000 2.371 288 I HA 0.289 4.843 4.170 0.640 0.000 0.290 288 I C 1.003 177.153 176.117 0.056 0.000 1.028 288 I CA 0.108 61.436 61.300 0.046 0.000 1.345 288 I CB 1.347 39.376 38.000 0.048 0.000 1.407 288 I HN 0.411 nan 8.210 nan 0.000 0.501 289 K N 5.335 125.772 120.400 0.062 0.000 2.290 289 K HA 0.155 4.859 4.320 0.640 0.000 0.225 289 K C 0.339 177.015 176.600 0.128 0.000 1.060 289 K CA -0.021 56.323 56.287 0.095 0.000 0.903 289 K CB 0.384 32.929 32.500 0.076 0.000 1.158 289 K HN 0.549 nan 8.250 nan 0.000 0.460 290 N N 1.735 120.492 118.700 0.095 0.000 2.463 290 N HA 0.239 5.363 4.740 0.640 0.000 0.270 290 N C -2.641 172.920 175.510 0.085 0.000 1.205 290 N CA -1.453 51.659 53.050 0.103 0.000 0.974 290 N CB 0.526 39.051 38.487 0.063 0.000 1.197 290 N HN 0.051 nan 8.380 nan 0.000 0.504 291 P HA 0.129 nan 4.420 nan 0.000 0.269 291 P C -0.585 176.733 177.300 0.030 0.000 1.217 291 P CA 0.015 63.132 63.100 0.029 0.000 0.783 291 P CB 0.406 32.072 31.700 -0.057 0.000 0.898 292 I N -1.149 119.440 120.570 0.032 0.000 2.892 292 I HA 0.828 5.382 4.170 0.640 0.000 0.306 292 I C -0.942 175.311 176.117 0.226 0.000 1.078 292 I CA -1.286 60.045 61.300 0.051 0.000 1.032 292 I CB 2.253 40.193 38.000 -0.100 0.000 1.229 292 I HN 0.372 nan 8.210 nan 0.000 0.435 293 F N 0.929 120.857 119.950 -0.036 0.000 2.741 293 F HA 0.698 5.619 4.527 0.656 0.000 0.313 293 F C -1.780 174.007 175.800 -0.021 0.000 1.153 293 F CA -1.073 56.920 58.000 -0.011 0.000 0.931 293 F CB 1.619 40.524 39.000 -0.158 0.000 1.335 293 F HN 0.375 nan 8.300 nan 0.000 0.460 294 K N 2.830 123.273 120.400 0.073 0.000 2.244 294 K HA 0.503 5.207 4.320 0.640 0.000 0.260 294 K C -2.740 173.908 176.600 0.079 0.000 0.951 294 K CA -1.846 54.410 56.287 -0.052 0.000 0.826 294 K CB 2.019 34.529 32.500 0.018 0.000 1.108 294 K HN 0.371 nan 8.250 nan 0.000 0.433 295 P HA 0.000 nan 4.420 nan 0.000 0.277 295 P C -0.474 176.827 177.300 0.003 0.000 1.276 295 P CA -0.529 62.615 63.100 0.073 0.000 0.788 295 P CB 0.817 32.507 31.700 -0.017 0.000 1.114 296 S N 0.258 115.944 115.700 -0.023 0.000 2.562 296 S HA 0.276 5.130 4.470 0.640 0.000 0.275 296 S C -1.214 173.347 174.600 -0.065 0.000 1.281 296 S CA -1.450 56.716 58.200 -0.057 0.000 1.045 296 S CB -0.169 62.980 63.200 -0.085 0.000 0.962 296 S HN 0.309 nan 8.310 nan 0.000 0.503 297 P HA 0.055 nan 4.420 nan 0.000 0.233 297 P C -0.226 177.030 177.300 -0.073 0.000 1.167 297 P CA 0.652 63.714 63.100 -0.063 0.000 0.770 297 P CB 0.132 31.798 31.700 -0.057 0.000 0.837 298 M N 1.157 120.704 119.600 -0.088 0.000 2.027 298 M HA 0.248 5.112 4.480 0.640 0.000 0.329 298 M C -0.125 176.099 176.300 -0.127 0.000 0.971 298 M CA 0.053 55.291 55.300 -0.103 0.000 0.933 298 M CB 1.475 34.012 32.600 -0.105 0.000 1.392 298 M HN -0.108 nan 8.290 nan 0.000 0.394 299 T N 0.675 115.149 114.554 -0.133 0.000 2.883 299 T HA 0.786 5.520 4.350 0.640 0.000 0.296 299 T C -2.889 171.690 174.700 -0.202 0.000 1.117 299 T CA -1.707 60.298 62.100 -0.158 0.000 1.006 299 T CB 1.533 70.322 68.868 -0.131 0.000 1.191 299 T HN 0.242 nan 8.240 nan 0.000 0.508 300 P HA 0.217 nan 4.420 nan 0.000 0.267 300 P C 0.298 177.314 177.300 -0.474 0.000 1.209 300 P CA -0.340 62.482 63.100 -0.463 0.000 0.763 300 P CB 0.257 31.610 31.700 -0.577 0.000 0.816 301 N N 2.365 120.804 118.700 -0.435 0.000 2.413 301 N HA -0.085 5.039 4.740 0.640 0.000 0.207 301 N C -0.477 174.939 175.510 -0.157 0.000 1.206 301 N CA -0.144 52.769 53.050 -0.228 0.000 0.832 301 N CB -0.978 37.437 38.487 -0.120 0.000 1.037 301 N HN 0.434 nan 8.380 nan 0.000 0.467 302 Y N 0.264 120.541 120.300 -0.038 0.000 2.717 302 Y HA 0.023 4.954 4.550 0.635 0.000 0.330 302 Y C 1.248 177.007 175.900 -0.234 0.000 1.217 302 Y CA -0.348 57.665 58.100 -0.145 0.000 1.506 302 Y CB 0.655 38.998 38.460 -0.195 0.000 1.268 302 Y HN 0.009 nan 8.280 nan 0.000 0.561 303 K N 0.151 120.478 120.400 -0.123 0.000 2.562 303 K HA 0.098 4.802 4.320 0.640 0.000 0.218 303 K C -0.895 175.607 176.600 -0.162 0.000 1.374 303 K CA 0.010 56.239 56.287 -0.097 0.000 0.996 303 K CB 0.628 33.169 32.500 0.069 0.000 1.127 303 K HN 0.481 nan 8.250 nan 0.000 0.603 304 D N 1.374 121.640 120.400 -0.223 0.000 2.619 304 D HA 0.049 5.073 4.640 0.640 0.000 0.224 304 D C -0.688 175.510 176.300 -0.169 0.000 1.133 304 D CA 0.070 53.989 54.000 -0.134 0.000 1.017 304 D CB -0.399 40.354 40.800 -0.078 0.000 1.077 304 D HN 0.113 nan 8.370 nan 0.000 0.503 305 Y N 0.301 120.616 120.300 0.026 0.000 2.301 305 Y HA 0.266 5.198 4.550 0.637 0.000 0.328 305 Y C 0.470 176.300 175.900 -0.116 0.000 1.242 305 Y CA -0.914 57.193 58.100 0.011 0.000 1.323 305 Y CB 0.934 39.436 38.460 0.070 0.000 1.266 305 Y HN 0.086 nan 8.280 nan 0.000 0.527 306 L N 4.493 125.753 121.223 0.062 0.000 2.305 306 L HA 0.537 5.261 4.340 0.640 0.000 0.284 306 L C -1.126 175.580 176.870 -0.274 0.000 1.013 306 L CA -0.496 54.225 54.840 -0.199 0.000 0.819 306 L CB 0.549 42.449 42.059 -0.264 0.000 1.227 306 L HN 0.462 nan 8.230 nan 0.000 0.417 307 I N 5.289 125.556 120.570 -0.504 0.000 2.378 307 I HA 0.378 4.932 4.170 0.640 0.000 0.291 307 I C -0.851 174.949 176.117 -0.528 0.000 0.992 307 I CA -0.388 60.633 61.300 -0.464 0.000 1.154 307 I CB 1.222 38.778 38.000 -0.741 0.000 1.315 307 I HN 0.416 nan 8.210 nan 0.000 0.448 308 F N 3.808 123.695 119.950 -0.106 0.000 2.507 308 F HA 0.525 5.437 4.527 0.641 0.000 0.327 308 F C 0.356 176.154 175.800 -0.004 0.000 1.068 308 F CA -0.578 57.388 58.000 -0.057 0.000 0.965 308 F CB 1.439 40.418 39.000 -0.035 0.000 1.192 308 F HN 0.374 nan 8.300 nan 0.000 0.476 309 E N 0.032 120.337 120.200 0.176 0.000 2.312 309 E HA 0.753 5.487 4.350 0.640 0.000 0.267 309 E C -0.743 175.932 176.600 0.125 0.000 0.894 309 E CA -1.182 55.292 56.400 0.123 0.000 0.773 309 E CB 2.604 32.336 29.700 0.054 0.000 1.241 309 E HN 0.779 nan 8.360 nan 0.000 0.432 310 G N 1.027 109.897 108.800 0.116 0.000 2.718 310 G HA2 0.626 4.970 3.960 0.640 0.000 0.295 310 G HA3 0.626 4.970 3.960 0.640 0.000 0.295 310 G C -1.027 173.924 174.900 0.085 0.000 1.421 310 G CA -0.704 44.453 45.100 0.096 0.000 0.902 310 G HN 0.522 nan 8.290 nan 0.000 0.501 311 I N -2.086 118.523 120.570 0.065 0.000 3.108 311 I HA 0.649 5.203 4.170 0.640 0.000 0.312 311 I C 0.256 176.402 176.117 0.048 0.000 1.095 311 I CA -1.118 60.215 61.300 0.054 0.000 1.000 311 I CB 2.333 40.362 38.000 0.048 0.000 1.229 311 I HN 0.260 nan 8.210 nan 0.000 0.454 312 S N 2.004 117.732 115.700 0.046 0.000 3.305 312 S HA 0.248 5.102 4.470 0.640 0.000 0.248 312 S C -0.060 174.604 174.600 0.106 0.000 1.288 312 S CA -0.287 57.942 58.200 0.048 0.000 1.249 312 S CB -1.144 62.090 63.200 0.057 0.000 1.116 312 S HN 0.353 nan 8.310 nan 0.000 0.465 313 V N 2.850 122.816 119.914 0.088 0.000 2.407 313 V HA 0.263 4.767 4.120 0.640 0.000 0.291 313 V C -0.008 176.138 176.094 0.087 0.000 1.018 313 V CA -1.269 61.106 62.300 0.125 0.000 0.842 313 V CB 1.728 33.605 31.823 0.089 0.000 0.996 313 V HN 0.521 nan 8.190 nan 0.000 0.426 314 D N 2.869 123.344 120.400 0.126 0.000 2.414 314 D HA 0.165 5.189 4.640 0.640 0.000 0.259 314 D C 0.838 177.170 176.300 0.053 0.000 1.269 314 D CA -0.476 53.558 54.000 0.057 0.000 1.028 314 D CB 0.873 41.722 40.800 0.081 0.000 1.093 314 D HN 0.439 nan 8.370 nan 0.000 0.545 315 E N -1.137 119.085 120.200 0.037 0.000 2.265 315 E HA -0.097 4.636 4.350 0.640 0.000 0.196 315 E C 1.252 177.871 176.600 0.032 0.000 0.996 315 E CA 0.874 57.298 56.400 0.040 0.000 0.832 315 E CB -0.047 29.691 29.700 0.063 0.000 0.756 315 E HN 0.278 nan 8.360 nan 0.000 0.491 316 K N -0.809 119.613 120.400 0.036 0.000 2.426 316 K HA 0.158 4.861 4.320 0.640 0.000 0.193 316 K C 1.134 177.755 176.600 0.034 0.000 1.028 316 K CA 0.760 57.064 56.287 0.028 0.000 1.047 316 K CB 0.752 33.267 32.500 0.025 0.000 0.821 316 K HN 0.272 nan 8.250 nan 0.000 0.513 317 G N 1.631 110.460 108.800 0.049 0.000 2.157 317 G HA2 -0.239 4.104 3.960 0.640 0.000 0.239 317 G HA3 -0.239 4.104 3.960 0.640 0.000 0.239 317 G C -0.107 174.826 174.900 0.054 0.000 0.982 317 G CA -0.066 45.062 45.100 0.048 0.000 0.650 317 G HN 0.180 nan 8.290 nan 0.000 0.527 318 K N 0.249 120.690 120.400 0.069 0.000 2.218 318 K HA 0.601 5.305 4.320 0.640 0.000 0.276 318 K C 0.305 176.951 176.600 0.076 0.000 1.022 318 K CA -0.463 55.846 56.287 0.038 0.000 0.946 318 K CB 1.134 33.633 32.500 -0.001 0.000 1.000 318 K HN 0.287 nan 8.250 nan 0.000 0.468 319 Q N 2.971 122.778 119.800 0.011 0.000 2.296 319 Q HA 0.153 4.877 4.340 0.640 0.000 0.257 319 Q C -0.768 175.228 176.000 -0.006 0.000 0.942 319 Q CA 0.190 56.028 55.803 0.059 0.000 0.939 319 Q CB 0.392 29.156 28.738 0.044 0.000 1.198 319 Q HN 0.593 nan 8.270 nan 0.000 0.429 320 H N 2.324 121.438 119.070 0.073 0.000 2.748 320 H HA 0.282 5.223 4.556 0.642 0.000 0.315 320 H C -1.295 174.126 175.328 0.154 0.000 1.429 320 H CA -0.660 55.447 56.048 0.099 0.000 1.444 320 H CB 1.130 30.937 29.762 0.074 0.000 1.827 320 H HN 0.656 nan 8.280 nan 0.000 0.754 321 Y N 0.846 121.242 120.300 0.161 0.000 2.338 321 Y HA 0.189 5.123 4.550 0.641 0.000 0.328 321 Y C 0.066 176.017 175.900 0.085 0.000 0.965 321 Y CA -0.777 57.377 58.100 0.091 0.000 1.208 321 Y CB 0.059 38.552 38.460 0.056 0.000 1.132 321 Y HN 0.621 nan 8.280 nan 0.000 0.469 322 L N 4.997 125.933 121.223 -0.477 0.000 3.833 322 L HA -0.284 4.440 4.340 0.640 0.000 0.447 322 L C -0.550 176.214 176.870 -0.176 0.000 1.213 322 L CA 1.007 55.596 54.840 -0.418 0.000 0.801 322 L CB -0.541 41.096 42.059 -0.704 0.000 1.676 322 L HN 0.718 nan 8.230 nan 0.000 0.883 323 D N -0.092 120.273 120.400 -0.059 0.000 2.467 323 D HA 0.290 5.314 4.640 0.640 0.000 0.220 323 D C 1.111 177.407 176.300 -0.007 0.000 1.103 323 D CA -0.244 53.749 54.000 -0.011 0.000 0.886 323 D CB 1.427 42.234 40.800 0.013 0.000 1.025 323 D HN 0.011 nan 8.370 nan 0.000 0.514 324 V N 3.302 123.213 119.914 -0.004 0.000 2.407 324 V HA -0.224 4.279 4.120 0.640 0.000 0.248 324 V C 2.437 178.582 176.094 0.085 0.000 1.055 324 V CA 1.719 64.031 62.300 0.020 0.000 1.049 324 V CB -0.639 31.171 31.823 -0.021 0.000 0.662 324 V HN 0.552 nan 8.190 nan 0.000 0.455 325 T N 0.300 114.908 114.554 0.089 0.000 2.665 325 T HA -0.201 4.533 4.350 0.640 0.000 0.268 325 T C 1.935 176.762 174.700 0.212 0.000 1.035 325 T CA 1.861 64.083 62.100 0.203 0.000 1.151 325 T CB -0.344 68.623 68.868 0.164 0.000 0.862 325 T HN 0.315 nan 8.240 nan 0.000 0.438 326 V N 1.437 121.369 119.914 0.029 0.000 2.515 326 V HA -0.093 4.411 4.120 0.640 0.000 0.250 326 V C 2.831 178.934 176.094 0.015 0.000 1.058 326 V CA 1.445 63.699 62.300 -0.077 0.000 1.064 326 V CB -1.128 30.514 31.823 -0.301 0.000 0.675 326 V HN 0.538 nan 8.190 nan 0.000 0.461 327 A N -0.953 121.909 122.820 0.071 0.000 1.898 327 A HA -0.238 4.466 4.320 0.640 0.000 0.216 327 A C 2.167 179.872 177.584 0.201 0.000 1.181 327 A CA 1.774 53.876 52.037 0.108 0.000 0.620 327 A CB -0.694 18.364 19.000 0.098 0.000 0.819 327 A HN 0.568 nan 8.150 nan 0.000 0.442 328 Y N 0.344 120.721 120.300 0.128 0.000 2.242 328 Y HA -0.135 4.794 4.550 0.631 0.000 0.291 328 Y C 2.475 178.539 175.900 0.272 0.000 1.137 328 Y CA 1.686 59.900 58.100 0.189 0.000 1.181 328 Y CB -0.461 38.102 38.460 0.172 0.000 0.989 328 Y HN 0.339 nan 8.280 nan 0.000 0.527 329 R N -0.224 120.438 120.500 0.270 0.000 2.083 329 R HA -0.218 4.506 4.340 0.640 0.000 0.237 329 R C 2.135 178.368 176.300 -0.112 0.000 1.137 329 R CA 1.913 57.965 56.100 -0.081 0.000 0.951 329 R CB -0.054 30.010 30.300 -0.394 0.000 0.851 329 R HN 0.298 nan 8.270 nan 0.000 0.434 330 Q N 0.070 119.844 119.800 -0.042 0.000 2.096 330 Q HA -0.137 4.587 4.340 0.640 0.000 0.204 330 Q C 2.071 178.057 176.000 -0.022 0.000 0.982 330 Q CA 1.909 57.694 55.803 -0.030 0.000 0.850 330 Q CB -0.653 28.093 28.738 0.015 0.000 0.901 330 Q HN 0.461 nan 8.270 nan 0.000 0.422 331 A N 0.247 123.073 122.820 0.009 0.000 1.902 331 A HA -0.176 4.528 4.320 0.640 0.000 0.217 331 A C 2.551 180.072 177.584 -0.104 0.000 1.181 331 A CA 1.496 53.552 52.037 0.031 0.000 0.623 331 A CB -0.960 18.121 19.000 0.135 0.000 0.818 331 A HN 0.476 nan 8.150 nan 0.000 0.443 332 C N -0.829 118.336 119.300 -0.226 0.000 2.453 332 C HA -0.024 4.819 4.460 0.640 0.000 0.277 332 C C 2.625 177.475 174.990 -0.234 0.000 1.262 332 C CA 0.940 59.796 59.018 -0.270 0.000 1.718 332 C CB -1.510 26.067 27.740 -0.271 0.000 2.031 332 C HN 0.627 nan 8.230 nan 0.000 0.480 333 L N 1.182 122.275 121.223 -0.216 0.000 2.083 333 L HA -0.152 4.571 4.340 0.640 0.000 0.209 333 L C 2.393 179.181 176.870 -0.136 0.000 1.083 333 L CA 1.295 56.008 54.840 -0.211 0.000 0.752 333 L CB -0.744 41.169 42.059 -0.244 0.000 0.899 333 L HN 0.427 nan 8.230 nan 0.000 0.433 334 N N 0.367 119.007 118.700 -0.100 0.000 2.084 334 N HA -0.167 4.957 4.740 0.640 0.000 0.190 334 N C 1.906 177.279 175.510 -0.228 0.000 1.030 334 N CA 1.623 54.660 53.050 -0.021 0.000 0.849 334 N CB -0.338 38.229 38.487 0.133 0.000 1.012 334 N HN 0.317 nan 8.380 nan 0.000 0.423 335 A N 1.272 123.693 122.820 -0.666 0.000 1.908 335 A HA -0.100 4.604 4.320 0.640 0.000 0.218 335 A C 2.383 179.717 177.584 -0.416 0.000 1.181 335 A CA 1.010 52.314 52.037 -1.222 0.000 0.627 335 A CB -0.698 17.689 19.000 -1.021 0.000 0.818 335 A HN 0.229 nan 8.150 nan 0.000 0.445 336 I N -0.596 119.850 120.570 -0.206 0.000 2.179 336 I HA -0.210 4.344 4.170 0.640 0.000 0.242 336 I C 2.493 178.648 176.117 0.064 0.000 1.088 336 I CA 1.271 62.552 61.300 -0.031 0.000 1.357 336 I CB -0.346 37.642 38.000 -0.018 0.000 1.051 336 I HN 0.276 nan 8.210 nan 0.000 0.409 337 E N 0.163 120.391 120.200 0.047 0.000 2.130 337 E HA -0.286 4.448 4.350 0.640 0.000 0.196 337 E C 1.953 178.656 176.600 0.171 0.000 0.998 337 E CA 1.553 58.013 56.400 0.100 0.000 0.806 337 E CB -0.517 29.234 29.700 0.084 0.000 0.738 337 E HN 0.571 nan 8.360 nan 0.000 0.459 338 Y N 0.782 121.139 120.300 0.095 0.000 2.163 338 Y HA -0.142 4.792 4.550 0.640 0.000 0.288 338 Y C 2.291 178.382 175.900 0.318 0.000 1.136 338 Y CA 1.309 59.549 58.100 0.232 0.000 1.147 338 Y CB -0.170 38.507 38.460 0.362 0.000 0.987 338 Y HN -0.050 nan 8.280 nan 0.000 0.509 339 L N -0.017 121.467 121.223 0.435 0.000 2.093 339 L HA -0.217 4.507 4.340 0.640 0.000 0.208 339 L C 2.300 179.460 176.870 0.483 0.000 1.085 339 L CA 1.410 56.534 54.840 0.473 0.000 0.755 339 L CB -0.429 41.821 42.059 0.318 0.000 0.904 339 L HN 0.123 nan 8.230 nan 0.000 0.435 340 K N -0.123 120.467 120.400 0.316 0.000 2.160 340 K HA -0.173 4.531 4.320 0.640 0.000 0.206 340 K C 1.915 178.599 176.600 0.141 0.000 1.047 340 K CA 1.013 57.442 56.287 0.237 0.000 0.930 340 K CB 0.028 32.630 32.500 0.169 0.000 0.720 340 K HN 0.087 nan 8.250 nan 0.000 0.450 341 K N -0.176 120.267 120.400 0.072 0.000 2.442 341 K HA -0.075 4.629 4.320 0.640 0.000 0.198 341 K C 1.297 177.729 176.600 -0.280 0.000 1.042 341 K CA 1.080 57.280 56.287 -0.145 0.000 0.958 341 K CB -0.011 32.305 32.500 -0.306 0.000 0.766 341 K HN 0.179 nan 8.250 nan 0.000 0.474 342 F N -0.436 119.514 119.950 -0.000 0.000 2.727 342 F HA 0.181 5.093 4.527 0.641 0.000 0.302 342 F C 1.453 177.176 175.800 -0.129 0.000 1.097 342 F CA 0.476 58.469 58.000 -0.012 0.000 1.330 342 F CB 0.722 39.820 39.000 0.163 0.000 1.084 342 F HN 0.197 nan 8.300 nan 0.000 0.578 343 G N -1.074 107.747 108.800 0.035 0.000 2.192 343 G HA2 -0.254 4.090 3.960 0.640 0.000 0.193 343 G HA3 -0.254 4.090 3.960 0.640 0.000 0.193 343 G C 0.007 174.879 174.900 -0.045 0.000 0.999 343 G CA -0.730 44.332 45.100 -0.063 0.000 0.659 343 G HN 0.246 nan 8.290 nan 0.000 0.503 344 Y N 2.558 122.978 120.300 0.199 0.000 2.411 344 Y HA 0.417 5.353 4.550 0.645 0.000 0.333 344 Y C 1.579 177.587 175.900 0.180 0.000 1.186 344 Y CA 0.391 58.617 58.100 0.209 0.000 1.381 344 Y CB 0.878 39.497 38.460 0.264 0.000 1.273 344 Y HN 0.363 nan 8.280 nan 0.000 0.546 345 S N 1.035 116.944 115.700 0.348 0.000 2.608 345 S HA 0.184 5.038 4.470 0.640 0.000 0.261 345 S C 1.432 176.227 174.600 0.324 0.000 1.314 345 S CA -0.400 57.972 58.200 0.288 0.000 0.992 345 S CB 1.067 64.423 63.200 0.259 0.000 0.935 345 S HN 0.926 nan 8.310 nan 0.000 0.564 346 G N 0.295 109.304 108.800 0.348 0.000 2.422 346 G HA2 0.064 4.408 3.960 0.640 0.000 0.218 346 G HA3 0.064 4.408 3.960 0.640 0.000 0.218 346 G C 1.497 176.578 174.900 0.302 0.000 1.140 346 G CA 0.682 46.041 45.100 0.433 0.000 0.775 346 G HN 1.080 nan 8.290 nan 0.000 0.545 347 A N 0.374 123.399 122.820 0.342 0.000 1.897 347 A HA -0.000 4.704 4.320 0.640 0.000 0.215 347 A C 2.300 180.072 177.584 0.313 0.000 1.181 347 A CA 1.747 53.962 52.037 0.297 0.000 0.620 347 A CB -0.391 18.869 19.000 0.434 0.000 0.821 347 A HN 0.411 nan 8.150 nan 0.000 0.443 348 Q N -0.456 119.509 119.800 0.275 0.000 2.096 348 Q HA -0.166 4.558 4.340 0.640 0.000 0.204 348 Q C 2.418 178.519 176.000 0.167 0.000 0.982 348 Q CA 1.634 57.584 55.803 0.246 0.000 0.850 348 Q CB -0.413 28.528 28.738 0.338 0.000 0.901 348 Q HN 0.689 nan 8.270 nan 0.000 0.422 349 A N 0.184 123.097 122.820 0.155 0.000 1.877 349 A HA -0.220 4.484 4.320 0.640 0.000 0.216 349 A C 1.937 179.577 177.584 0.093 0.000 1.186 349 A CA 1.379 53.471 52.037 0.091 0.000 0.620 349 A CB -0.882 18.195 19.000 0.128 0.000 0.822 349 A HN 0.494 nan 8.150 nan 0.000 0.443 350 Y N 0.976 121.184 120.300 -0.153 0.000 2.145 350 Y HA -0.152 4.786 4.550 0.646 0.000 0.286 350 Y C 2.890 178.725 175.900 -0.108 0.000 1.145 350 Y CA 1.185 59.095 58.100 -0.318 0.000 1.148 350 Y CB -0.995 36.890 38.460 -0.958 0.000 0.981 350 Y HN 0.335 nan 8.280 nan 0.000 0.507 351 S N -0.299 115.475 115.700 0.123 0.000 2.359 351 S HA -0.181 4.673 4.470 0.640 0.000 0.224 351 S C 2.127 176.843 174.600 0.194 0.000 1.035 351 S CA 1.372 59.706 58.200 0.225 0.000 1.018 351 S CB -0.770 62.634 63.200 0.341 0.000 0.876 351 S HN 0.401 nan 8.310 nan 0.000 0.448 352 L N 1.881 123.220 121.223 0.193 0.000 2.013 352 L HA -0.033 4.691 4.340 0.640 0.000 0.212 352 L C 2.178 179.066 176.870 0.030 0.000 1.073 352 L CA 1.777 56.701 54.840 0.141 0.000 0.753 352 L CB -0.813 41.286 42.059 0.068 0.000 0.890 352 L HN 0.415 nan 8.230 nan 0.000 0.432 353 L N -1.435 119.807 121.223 0.032 0.000 2.201 353 L HA -0.096 4.628 4.340 0.640 0.000 0.212 353 L C 2.286 179.146 176.870 -0.017 0.000 1.105 353 L CA 1.024 55.868 54.840 0.006 0.000 0.775 353 L CB -1.149 40.926 42.059 0.028 0.000 0.913 353 L HN 0.453 nan 8.230 nan 0.000 0.440 354 G N -0.872 107.912 108.800 -0.027 0.000 2.623 354 G HA2 -0.112 4.232 3.960 0.640 0.000 0.214 354 G HA3 -0.112 4.232 3.960 0.640 0.000 0.214 354 G C 1.544 176.369 174.900 -0.125 0.000 1.138 354 G CA 1.041 46.097 45.100 -0.074 0.000 0.794 354 G HN 0.449 nan 8.290 nan 0.000 0.535 355 T N -2.162 112.315 114.554 -0.128 0.000 3.098 355 T HA 0.549 5.283 4.350 0.640 0.000 0.246 355 T C 1.426 175.969 174.700 -0.262 0.000 0.983 355 T CA 0.613 62.574 62.100 -0.231 0.000 1.094 355 T CB 0.007 68.648 68.868 -0.378 0.000 1.035 355 T HN 0.301 nan 8.240 nan 0.000 0.456 356 A N 3.565 126.163 122.820 -0.370 0.000 2.406 356 A HA 0.524 5.228 4.320 0.640 0.000 0.243 356 A C -2.092 175.230 177.584 -0.435 0.000 1.082 356 A CA -1.450 50.086 52.037 -0.836 0.000 0.786 356 A CB -0.172 18.340 19.000 -0.812 0.000 1.029 356 A HN 0.355 nan 8.150 nan 0.000 0.495 357 P HA 0.163 nan 4.420 nan 0.000 0.226 357 P C 0.049 177.342 177.300 -0.013 0.000 1.783 357 P CA -0.038 62.982 63.100 -0.134 0.000 0.980 357 P CB -0.829 30.844 31.700 -0.045 0.000 1.967 358 V N -0.735 119.164 119.914 -0.025 0.000 2.811 358 V HA 0.232 4.736 4.120 0.640 0.000 0.302 358 V C 0.118 176.220 176.094 0.013 0.000 1.063 358 V CA -0.234 62.112 62.300 0.077 0.000 1.088 358 V CB 0.477 32.348 31.823 0.080 0.000 0.982 358 V HN 0.121 nan 8.190 nan 0.000 0.485 359 Q N 2.732 122.520 119.800 -0.021 0.000 2.245 359 Q HA 0.650 5.374 4.340 0.640 0.000 0.256 359 Q C 0.036 175.975 176.000 -0.102 0.000 0.942 359 Q CA 0.106 55.756 55.803 -0.256 0.000 0.896 359 Q CB 1.890 30.208 28.738 -0.701 0.000 1.272 359 Q HN 1.144 nan 8.270 nan 0.000 0.442 360 G N 2.148 110.832 108.800 -0.193 0.000 2.574 360 G HA2 0.473 4.817 3.960 0.640 0.000 0.306 360 G HA3 0.473 4.817 3.960 0.640 0.000 0.306 360 G C -0.863 173.835 174.900 -0.336 0.000 1.334 360 G CA -0.302 44.739 45.100 -0.098 0.000 0.954 360 G HN 0.478 nan 8.290 nan 0.000 0.500 361 H N 2.364 121.333 119.070 -0.168 0.000 2.492 361 H HA 0.284 5.226 4.556 0.644 0.000 0.345 361 H C -0.165 175.113 175.328 -0.083 0.000 1.136 361 H CA -0.432 55.523 56.048 -0.156 0.000 1.202 361 H CB 2.758 32.493 29.762 -0.046 0.000 1.524 361 H HN 0.304 nan 8.280 nan 0.000 0.506 362 I N 2.710 123.260 120.570 -0.032 0.000 2.227 362 I HA -0.021 4.532 4.170 0.640 0.000 0.297 362 I C 1.169 177.312 176.117 0.044 0.000 1.173 362 I CA 0.086 61.372 61.300 -0.023 0.000 1.356 362 I CB 0.296 38.245 38.000 -0.085 0.000 1.485 362 I HN 0.486 nan 8.210 nan 0.000 0.604 363 S N 3.192 118.947 115.700 0.093 0.000 2.357 363 S HA 0.042 4.896 4.470 0.640 0.000 0.221 363 S C 1.020 175.648 174.600 0.047 0.000 1.031 363 S CA 0.876 59.133 58.200 0.096 0.000 0.982 363 S CB 0.130 63.397 63.200 0.111 0.000 0.853 363 S HN 0.762 nan 8.310 nan 0.000 0.458 364 G N -0.400 108.418 108.800 0.031 0.000 2.701 364 G HA2 0.543 4.887 3.960 0.640 0.000 0.300 364 G HA3 0.543 4.887 3.960 0.640 0.000 0.300 364 G C -1.195 173.699 174.900 -0.009 0.000 1.410 364 G CA -0.269 44.836 45.100 0.009 0.000 1.014 364 G HN 0.105 nan 8.290 nan 0.000 0.509 365 V N 2.811 122.710 119.914 -0.024 0.000 2.967 365 V HA 0.230 4.734 4.120 0.640 0.000 0.364 365 V C 0.718 176.776 176.094 -0.060 0.000 1.373 365 V CA 0.607 62.878 62.300 -0.049 0.000 1.193 365 V CB 0.561 32.355 31.823 -0.049 0.000 1.236 365 V HN 1.106 nan 8.190 nan 0.000 0.582 366 V N -4.058 115.830 119.914 -0.043 0.000 3.426 366 V HA 0.469 4.973 4.120 0.640 0.000 0.271 366 V C 0.531 176.612 176.094 -0.021 0.000 1.530 366 V CA 0.261 62.541 62.300 -0.033 0.000 1.021 366 V CB 0.385 32.200 31.823 -0.013 0.000 0.824 366 V HN 0.364 nan 8.190 nan 0.000 0.432 367 D N 4.268 124.657 120.400 -0.018 0.000 2.671 367 D HA 0.229 5.253 4.640 0.640 0.000 0.228 367 D C 0.780 177.084 176.300 0.007 0.000 1.102 367 D CA 0.452 54.453 54.000 0.001 0.000 1.044 367 D CB 0.693 41.496 40.800 0.004 0.000 1.113 367 D HN 0.614 nan 8.370 nan 0.000 0.480 368 V N 0.553 120.480 119.914 0.021 0.000 2.726 368 V HA -0.017 4.487 4.120 0.640 0.000 0.304 368 V C -0.885 175.261 176.094 0.087 0.000 1.115 368 V CA -0.734 61.607 62.300 0.068 0.000 1.264 368 V CB 0.262 32.193 31.823 0.180 0.000 0.867 368 V HN 0.206 nan 8.190 nan 0.000 0.498 369 P HA 0.116 nan 4.420 nan 0.000 0.245 369 P C -0.004 177.304 177.300 0.013 0.000 1.203 369 P CA 0.128 63.310 63.100 0.136 0.000 0.792 369 P CB 0.267 32.085 31.700 0.196 0.000 0.997 370 N N 1.109 119.817 118.700 0.014 0.000 2.419 370 N HA 0.353 5.477 4.740 0.640 0.000 0.264 370 N C 0.046 175.542 175.510 -0.024 0.000 1.031 370 N CA -0.197 52.856 53.050 0.005 0.000 0.951 370 N CB 1.378 39.882 38.487 0.029 0.000 1.101 370 N HN 0.066 nan 8.380 nan 0.000 0.488 371 A N 1.307 124.105 122.820 -0.037 0.000 2.366 371 A HA 0.294 4.998 4.320 0.640 0.000 0.249 371 A C 0.091 177.683 177.584 0.014 0.000 1.084 371 A CA -0.344 51.678 52.037 -0.025 0.000 0.794 371 A CB 0.374 19.354 19.000 -0.034 0.000 1.034 371 A HN 0.729 nan 8.150 nan 0.000 0.491 372 C N 1.698 121.012 119.300 0.025 0.000 2.340 372 C HA 0.770 5.614 4.460 0.640 0.000 0.323 372 C C 0.266 175.304 174.990 0.080 0.000 1.260 372 C CA 0.156 59.205 59.018 0.052 0.000 1.464 372 C CB -0.356 27.409 27.740 0.042 0.000 2.156 372 C HN 1.176 nan 8.230 nan 0.000 0.476 373 A N 4.475 127.369 122.820 0.122 0.000 2.342 373 A HA 0.890 5.593 4.320 0.640 0.000 0.323 373 A C -0.012 177.723 177.584 0.251 0.000 1.125 373 A CA -0.262 51.887 52.037 0.186 0.000 0.785 373 A CB 1.178 20.320 19.000 0.237 0.000 1.221 373 A HN 1.055 nan 8.150 nan 0.000 0.463 374 T N 0.450 115.197 114.554 0.321 0.000 2.856 374 T HA 0.635 5.369 4.350 0.640 0.000 0.283 374 T C -0.601 174.438 174.700 0.564 0.000 1.008 374 T CA -0.745 61.586 62.100 0.386 0.000 0.997 374 T CB 1.361 70.441 68.868 0.355 0.000 0.992 374 T HN 0.661 nan 8.240 nan 0.000 0.454 375 L N 3.595 125.126 121.223 0.514 0.000 2.305 375 L HA 0.536 5.260 4.340 0.640 0.000 0.284 375 L C -1.821 175.397 176.870 0.580 0.000 1.013 375 L CA -0.623 54.525 54.840 0.512 0.000 0.819 375 L CB 0.853 43.058 42.059 0.244 0.000 1.227 375 L HN 0.844 nan 8.230 nan 0.000 0.417 376 W N 6.384 127.748 121.300 0.106 0.000 2.294 376 W HA 0.389 5.438 4.660 0.647 0.000 0.314 376 W C -0.299 176.349 176.519 0.215 0.000 1.044 376 W CA -1.140 56.219 57.345 0.025 0.000 1.284 376 W CB 0.823 30.014 29.460 -0.449 0.000 1.231 376 W HN 0.276 nan 8.180 nan 0.000 0.419 377 L N 7.800 129.335 121.223 0.520 0.000 2.260 377 L HA 0.526 5.250 4.340 0.640 0.000 0.289 377 L C -2.073 175.059 176.870 0.436 0.000 1.057 377 L CA -2.418 52.677 54.840 0.426 0.000 0.811 377 L CB 0.545 42.831 42.059 0.378 0.000 1.184 377 L HN 0.071 nan 8.230 nan 0.000 0.429 378 P HA 0.125 nan 4.420 nan 0.000 0.276 378 P C 0.378 177.643 177.300 -0.058 0.000 1.253 378 P CA -0.229 62.811 63.100 -0.099 0.000 0.766 378 P CB 0.632 32.191 31.700 -0.235 0.000 0.845 379 T N -0.178 114.349 114.554 -0.046 0.000 3.085 379 T HA -0.068 4.666 4.350 0.640 0.000 0.263 379 T C 1.154 175.856 174.700 0.003 0.000 1.127 379 T CA 0.794 62.933 62.100 0.065 0.000 1.103 379 T CB -0.556 68.298 68.868 -0.023 0.000 0.921 379 T HN 0.197 nan 8.240 nan 0.000 0.510 380 E N 1.623 121.714 120.200 -0.182 0.000 2.333 380 E HA 0.032 4.766 4.350 0.640 0.000 0.198 380 E C 1.982 178.409 176.600 -0.289 0.000 1.007 380 E CA 0.947 57.218 56.400 -0.215 0.000 0.845 380 E CB -0.638 28.921 29.700 -0.234 0.000 0.766 380 E HN 0.883 nan 8.360 nan 0.000 0.507 381 I N -2.269 118.041 120.570 -0.434 0.000 3.111 381 I HA 0.040 4.594 4.170 0.640 0.000 0.272 381 I C -0.060 175.807 176.117 -0.416 0.000 1.268 381 I CA 0.236 61.278 61.300 -0.429 0.000 1.467 381 I CB 0.005 37.680 38.000 -0.541 0.000 1.087 381 I HN -0.215 nan 8.210 nan 0.000 0.467 382 F N 2.819 122.656 119.950 -0.188 0.000 2.399 382 F HA 0.250 5.162 4.527 0.642 0.000 0.334 382 F C 0.874 176.553 175.800 -0.202 0.000 1.097 382 F CA -1.049 56.782 58.000 -0.280 0.000 1.076 382 F CB 0.794 39.373 39.000 -0.702 0.000 1.162 382 F HN 0.036 nan 8.300 nan 0.000 0.495 383 D N 0.819 121.309 120.400 0.150 0.000 2.370 383 D HA 0.114 5.138 4.640 0.640 0.000 0.230 383 D C -0.595 175.900 176.300 0.325 0.000 1.143 383 D CA 0.047 54.168 54.000 0.201 0.000 0.834 383 D CB -0.811 40.105 40.800 0.195 0.000 0.944 383 D HN 0.255 nan 8.370 nan 0.000 0.504 384 F N -2.616 117.431 119.950 0.161 0.000 2.645 384 F HA 0.467 5.378 4.527 0.640 0.000 0.310 384 F C -0.860 174.981 175.800 0.069 0.000 1.102 384 F CA -1.763 56.301 58.000 0.106 0.000 0.952 384 F CB 0.974 40.036 39.000 0.103 0.000 1.326 384 F HN -0.327 nan 8.300 nan 0.000 0.456 385 D N 2.285 122.783 120.400 0.162 0.000 2.339 385 D HA 0.217 5.241 4.640 0.640 0.000 0.256 385 D C 0.678 176.970 176.300 -0.013 0.000 1.214 385 D CA -0.140 53.880 54.000 0.034 0.000 0.877 385 D CB 0.951 41.808 40.800 0.096 0.000 1.111 385 D HN 0.681 nan 8.370 nan 0.000 0.478 386 I N 0.354 120.754 120.570 -0.284 0.000 3.928 386 I HA 0.261 4.815 4.170 0.640 0.000 0.335 386 I C 0.287 176.376 176.117 -0.047 0.000 1.325 386 I CA -0.696 60.295 61.300 -0.516 0.000 1.107 386 I CB -0.145 37.237 38.000 -1.029 0.000 1.014 386 I HN -0.004 nan 8.210 nan 0.000 0.400 387 N N 3.498 122.226 118.700 0.047 0.000 2.508 387 N HA 0.266 5.390 4.740 0.640 0.000 0.264 387 N C -2.291 173.356 175.510 0.228 0.000 1.216 387 N CA -0.941 52.177 53.050 0.113 0.000 0.943 387 N CB 0.338 38.852 38.487 0.044 0.000 1.113 387 N HN 0.074 nan 8.380 nan 0.000 0.447 388 P HA 0.129 nan 4.420 nan 0.000 0.271 388 P C -0.175 177.199 177.300 0.123 0.000 1.216 388 P CA -0.144 63.084 63.100 0.214 0.000 0.771 388 P CB 0.608 32.422 31.700 0.190 0.000 0.864 389 T N -1.678 112.938 114.554 0.103 0.000 2.888 389 T HA 0.625 5.359 4.350 0.640 0.000 0.288 389 T C 1.107 175.831 174.700 0.040 0.000 1.063 389 T CA -0.355 61.784 62.100 0.065 0.000 1.010 389 T CB 1.353 70.260 68.868 0.066 0.000 1.214 389 T HN 0.144 nan 8.240 nan 0.000 0.533 390 A N 0.343 123.180 122.820 0.027 0.000 2.024 390 A HA -0.046 4.658 4.320 0.640 0.000 0.220 390 A C 2.038 179.626 177.584 0.006 0.000 1.164 390 A CA 1.286 53.332 52.037 0.015 0.000 0.643 390 A CB -0.797 18.210 19.000 0.012 0.000 0.806 390 A HN 0.842 nan 8.150 nan 0.000 0.451 391 E N -0.683 119.521 120.200 0.006 0.000 2.285 391 E HA 0.247 4.981 4.350 0.640 0.000 0.194 391 E C 1.262 177.845 176.600 -0.028 0.000 0.997 391 E CA 0.727 57.123 56.400 -0.007 0.000 0.845 391 E CB -0.696 29.003 29.700 -0.002 0.000 0.782 391 E HN 0.837 nan 8.360 nan 0.000 0.491 392 G N 2.514 111.296 108.800 -0.029 0.000 2.756 392 G HA2 -0.153 4.191 3.960 0.640 0.000 0.678 392 G HA3 -0.153 4.191 3.960 0.640 0.000 0.678 392 G C -2.558 172.265 174.900 -0.128 0.000 1.349 392 G CA -0.454 44.600 45.100 -0.078 0.000 0.847 392 G HN 0.062 nan 8.290 nan 0.000 0.548 393 P HA 0.376 nan 4.420 nan 0.000 0.276 393 P C -0.679 176.405 177.300 -0.361 0.000 1.252 393 P CA -0.267 62.526 63.100 -0.512 0.000 0.802 393 P CB 1.225 32.204 31.700 -1.201 0.000 1.035 394 Q N 0.704 120.335 119.800 -0.282 0.000 2.316 394 Q HA 0.240 4.964 4.340 0.640 0.000 0.264 394 Q C -0.511 175.370 176.000 -0.199 0.000 0.987 394 Q CA -0.830 54.866 55.803 -0.178 0.000 0.852 394 Q CB 1.198 29.895 28.738 -0.069 0.000 1.287 394 Q HN 0.178 nan 8.270 nan 0.000 0.448 395 K N 3.959 124.247 120.400 -0.186 0.000 2.054 395 K HA 0.068 4.772 4.320 0.640 0.000 0.242 395 K C 0.468 176.960 176.600 -0.181 0.000 1.157 395 K CA 0.154 56.341 56.287 -0.167 0.000 1.079 395 K CB -0.127 32.292 32.500 -0.135 0.000 1.331 395 K HN 0.574 nan 8.250 nan 0.000 0.317 396 I N 2.199 122.618 120.570 -0.252 0.000 2.761 396 I HA -0.107 4.447 4.170 0.640 0.000 0.261 396 I C 0.413 176.286 176.117 -0.406 0.000 1.198 396 I CA 0.431 61.492 61.300 -0.399 0.000 1.482 396 I CB 0.118 37.677 38.000 -0.735 0.000 1.100 396 I HN 0.422 nan 8.210 nan 0.000 0.445 397 I N 2.413 122.745 120.570 -0.396 0.000 2.278 397 I HA 0.145 4.699 4.170 0.640 0.000 0.296 397 I C 0.375 176.377 176.117 -0.191 0.000 1.121 397 I CA 0.229 61.329 61.300 -0.333 0.000 1.267 397 I CB -1.174 36.487 38.000 -0.564 0.000 1.447 397 I HN 0.143 nan 8.210 nan 0.000 0.509 398 T N 1.693 116.165 114.554 -0.137 0.000 2.900 398 T HA 0.929 5.663 4.350 0.640 0.000 0.295 398 T C -0.030 174.636 174.700 -0.056 0.000 1.044 398 T CA -0.450 61.600 62.100 -0.083 0.000 0.995 398 T CB 2.787 71.609 68.868 -0.076 0.000 1.072 398 T HN 0.953 nan 8.240 nan 0.000 0.473 399 G N 0.202 108.983 108.800 -0.032 0.000 2.334 399 G HA2 0.403 4.747 3.960 0.640 0.000 0.315 399 G HA3 0.403 4.747 3.960 0.640 0.000 0.315 399 G C 0.375 175.276 174.900 0.000 0.000 1.284 399 G CA -0.012 45.078 45.100 -0.017 0.000 0.985 399 G HN 1.230 nan 8.290 nan 0.000 0.504 400 G N -0.635 108.169 108.800 0.006 0.000 2.499 400 G HA2 0.400 4.744 3.960 0.640 0.000 0.213 400 G HA3 0.400 4.744 3.960 0.640 0.000 0.213 400 G C 1.121 176.043 174.900 0.036 0.000 1.230 400 G CA 1.556 46.666 45.100 0.018 0.000 0.813 400 G HN 1.741 nan 8.290 nan 0.000 0.542 401 V N 1.516 121.454 119.914 0.040 0.000 2.720 401 V HA 0.277 4.781 4.120 0.640 0.000 0.307 401 V C -0.056 176.097 176.094 0.099 0.000 1.071 401 V CA 0.045 62.385 62.300 0.067 0.000 1.199 401 V CB 0.794 32.650 31.823 0.055 0.000 0.900 401 V HN 0.349 nan 8.190 nan 0.000 0.494 402 D N 2.018 122.484 120.400 0.110 0.000 2.636 402 D HA 0.516 5.540 4.640 0.640 0.000 0.275 402 D C -0.867 175.472 176.300 0.064 0.000 1.130 402 D CA -0.818 53.249 54.000 0.112 0.000 1.031 402 D CB 1.937 42.798 40.800 0.101 0.000 1.451 402 D HN 0.344 nan 8.370 nan 0.000 0.505 403 L N 2.186 123.408 121.223 -0.002 0.000 2.416 403 L HA 0.295 5.019 4.340 0.640 0.000 0.272 403 L C -1.818 174.944 176.870 -0.181 0.000 1.161 403 L CA -0.850 53.867 54.840 -0.206 0.000 0.845 403 L CB 0.099 42.040 42.059 -0.196 0.000 1.119 403 L HN 0.237 nan 8.230 nan 0.000 0.464 404 P HA 0.074 nan 4.420 nan 0.000 0.264 404 P C -0.726 176.504 177.300 -0.118 0.000 1.179 404 P CA 0.323 63.323 63.100 -0.166 0.000 0.763 404 P CB 0.484 32.063 31.700 -0.200 0.000 0.806 405 I N 1.076 121.621 120.570 -0.042 0.000 2.582 405 I HA 0.637 5.191 4.170 0.640 0.000 0.292 405 I C -1.268 174.860 176.117 0.019 0.000 1.066 405 I CA -0.940 60.363 61.300 0.006 0.000 1.053 405 I CB 1.844 39.884 38.000 0.067 0.000 1.241 405 I HN 0.313 nan 8.210 nan 0.000 0.421 406 A N 6.961 129.802 122.820 0.035 0.000 2.318 406 A HA 0.603 5.307 4.320 0.640 0.000 0.317 406 A C -0.672 176.949 177.584 0.061 0.000 1.159 406 A CA -0.637 51.423 52.037 0.039 0.000 0.799 406 A CB 1.100 20.119 19.000 0.031 0.000 1.194 406 A HN 0.656 nan 8.150 nan 0.000 0.479 407 Q N 1.300 121.131 119.800 0.051 0.000 2.432 407 Q HA 0.047 4.771 4.340 0.640 0.000 0.264 407 Q C -0.402 175.632 176.000 0.056 0.000 1.035 407 Q CA 0.275 56.111 55.803 0.055 0.000 0.908 407 Q CB 0.534 29.297 28.738 0.042 0.000 1.280 407 Q HN 0.679 nan 8.270 nan 0.000 0.455 408 D N 1.456 121.893 120.400 0.060 0.000 2.423 408 D HA -0.007 5.016 4.640 0.640 0.000 0.238 408 D C 0.527 176.853 176.300 0.042 0.000 1.142 408 D CA 0.231 54.266 54.000 0.058 0.000 0.884 408 D CB 0.752 41.589 40.800 0.062 0.000 1.199 408 D HN 0.270 nan 8.370 nan 0.000 0.438 409 K N 0.000 120.423 120.400 0.038 0.000 2.780 409 K HA 0.000 4.704 4.320 0.640 0.000 0.191 409 K CA 0.000 56.303 56.287 0.027 0.000 0.838 409 K CB 0.000 32.514 32.500 0.022 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543