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_C 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 0.000 177.507 177.584 -0.129 0.000 1.274 2 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 2 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 3 E N 0.567 120.743 120.200 -0.041 0.000 2.301 3 E HA 0.550 4.900 4.350 0.001 0.000 0.275 3 E C -0.640 175.957 176.600 -0.005 0.000 1.030 3 E CA -0.456 55.926 56.400 -0.030 0.000 0.852 3 E CB 0.895 30.593 29.700 -0.004 0.000 1.060 3 E HN 0.335 nan 8.360 nan 0.000 0.401 4 T N 3.946 118.483 114.554 -0.029 0.000 2.738 4 T HA 0.132 4.483 4.350 0.001 0.000 0.294 4 T C 0.945 175.654 174.700 0.015 0.000 0.914 4 T CA -0.322 61.778 62.100 -0.000 0.000 1.052 4 T CB 0.140 68.984 68.868 -0.039 0.000 0.897 4 T HN 0.451 nan 8.240 nan 0.000 0.522 5 L N 3.229 124.475 121.223 0.039 0.000 2.446 5 L HA 0.350 4.691 4.340 0.001 0.000 0.219 5 L C 0.523 177.383 176.870 -0.017 0.000 1.116 5 L CA 0.775 55.600 54.840 -0.025 0.000 0.844 5 L CB 0.040 42.010 42.059 -0.147 0.000 0.970 5 L HN 0.544 nan 8.230 nan 0.000 0.457 6 I N 0.346 120.928 120.570 0.019 0.000 2.468 6 I HA 0.226 4.396 4.170 0.001 0.000 0.285 6 I C -0.580 175.547 176.117 0.015 0.000 1.039 6 I CA -0.428 60.883 61.300 0.018 0.000 1.074 6 I CB 1.843 39.862 38.000 0.031 0.000 1.228 6 I HN -0.039 nan 8.210 nan 0.000 0.436 7 K N 5.056 125.456 120.400 -0.001 0.000 2.118 7 K HA 0.797 5.118 4.320 0.001 0.000 0.254 7 K C -1.093 175.478 176.600 -0.047 0.000 0.961 7 K CA -0.870 55.404 56.287 -0.022 0.000 0.876 7 K CB 2.948 35.435 32.500 -0.022 0.000 1.077 7 K HN 0.204 nan 8.250 nan 0.000 0.440 8 V N 1.657 121.510 119.914 -0.102 0.000 2.638 8 V HA 0.127 4.248 4.120 0.001 0.000 0.306 8 V C -1.288 174.681 176.094 -0.209 0.000 1.052 8 V CA -0.783 61.378 62.300 -0.231 0.000 0.885 8 V CB 1.951 33.521 31.823 -0.421 0.000 0.999 8 V HN 0.754 nan 8.190 nan 0.000 0.424 9 D N 4.109 124.402 120.400 -0.177 0.000 2.427 9 D HA 0.345 4.986 4.640 0.001 0.000 0.226 9 D C 0.972 177.217 176.300 -0.092 0.000 1.076 9 D CA -0.315 53.632 54.000 -0.089 0.000 0.849 9 D CB 1.585 42.377 40.800 -0.013 0.000 1.052 9 D HN 0.411 nan 8.370 nan 0.000 0.515 10 L N 3.081 124.249 121.223 -0.091 0.000 2.187 10 L HA -0.148 4.192 4.340 0.001 0.000 0.213 10 L C 1.480 178.425 176.870 0.125 0.000 1.100 10 L CA 0.721 55.562 54.840 0.001 0.000 0.765 10 L CB -0.161 41.916 42.059 0.030 0.000 0.904 10 L HN 0.400 nan 8.230 nan 0.000 0.437 11 N N -0.521 118.229 118.700 0.083 0.000 2.412 11 N HA -0.046 4.695 4.740 0.001 0.000 0.184 11 N C 0.670 176.229 175.510 0.083 0.000 1.101 11 N CA 0.257 53.356 53.050 0.082 0.000 0.881 11 N CB 0.242 38.762 38.487 0.055 0.000 0.969 11 N HN 0.443 nan 8.380 nan 0.000 0.459 12 Q N 0.878 120.743 119.800 0.108 0.000 2.261 12 Q HA 0.162 4.503 4.340 0.001 0.000 0.252 12 Q C -0.300 175.774 176.000 0.123 0.000 0.915 12 Q CA -0.227 55.639 55.803 0.105 0.000 0.915 12 Q CB 1.007 29.808 28.738 0.105 0.000 1.204 12 Q HN -0.024 nan 8.270 nan 0.000 0.421 13 S N 4.286 120.005 115.700 0.031 0.000 2.537 13 S HA 0.112 4.583 4.470 0.001 0.000 0.286 13 S C -1.602 172.880 174.600 -0.197 0.000 1.299 13 S CA -1.218 56.937 58.200 -0.076 0.000 1.067 13 S CB 0.616 63.814 63.200 -0.004 0.000 0.864 13 S HN 0.598 nan 8.310 nan 0.000 0.494 14 P HA -0.122 nan 4.420 nan 0.000 0.219 14 P C 0.628 177.674 177.300 -0.423 0.000 1.146 14 P CA 1.423 63.965 63.100 -0.930 0.000 0.808 14 P CB -0.145 30.298 31.700 -2.096 0.000 0.779 15 Y N 0.544 120.651 120.300 -0.322 0.000 2.333 15 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 15 Y C 2.081 177.796 175.900 -0.309 0.000 1.144 15 Y CA 1.039 58.892 58.100 -0.412 0.000 1.228 15 Y CB -0.835 37.444 38.460 -0.302 0.000 0.985 15 Y HN -0.022 nan 8.280 nan 0.000 0.542 16 D N -0.560 119.833 120.400 -0.012 0.000 2.347 16 D HA -0.079 4.561 4.640 0.001 0.000 0.213 16 D C 0.203 176.541 176.300 0.063 0.000 0.985 16 D CA 0.501 54.511 54.000 0.017 0.000 0.879 16 D CB -0.229 40.586 40.800 0.026 0.000 0.919 16 D HN 0.150 nan 8.370 nan 0.000 0.526 17 N N 1.494 120.266 118.700 0.120 0.000 2.420 17 N HA 0.068 4.808 4.740 0.001 0.000 0.249 17 N C -1.903 173.753 175.510 0.244 0.000 1.033 17 N CA -1.623 51.529 53.050 0.171 0.000 0.944 17 N CB 2.007 40.620 38.487 0.211 0.000 1.113 17 N HN -0.113 nan 8.380 nan 0.000 0.502 18 P HA -0.023 nan 4.420 nan 0.000 0.237 18 P C 0.137 177.518 177.300 0.136 0.000 1.178 18 P CA 0.911 64.118 63.100 0.180 0.000 0.766 18 P CB 0.499 32.263 31.700 0.108 0.000 0.876 19 Q N -0.453 119.409 119.800 0.103 0.000 2.204 19 Q HA 0.219 4.560 4.340 0.001 0.000 0.209 19 Q C -0.106 175.926 176.000 0.054 0.000 0.861 19 Q CA -0.103 55.737 55.803 0.063 0.000 0.971 19 Q CB 0.867 29.633 28.738 0.047 0.000 1.095 19 Q HN 0.085 nan 8.270 nan 0.000 0.486 20 V N 0.538 120.455 119.914 0.006 0.000 2.864 20 V HA 0.469 4.589 4.120 0.001 0.000 0.314 20 V C -0.693 175.141 176.094 -0.434 0.000 1.073 20 V CA -0.907 61.321 62.300 -0.120 0.000 0.956 20 V CB 1.783 33.573 31.823 -0.055 0.000 1.023 20 V HN 0.427 nan 8.190 nan 0.000 0.435 21 H N 0.822 119.622 119.070 -0.451 0.000 3.014 21 H HA 0.593 5.149 4.556 0.001 0.000 0.337 21 H C -0.559 174.598 175.328 -0.284 0.000 1.320 21 H CA -0.804 54.956 56.048 -0.479 0.000 1.128 21 H CB 1.354 30.933 29.762 -0.305 0.000 1.862 21 H HN 0.439 nan 8.280 nan 0.000 0.536 22 N N 1.036 119.631 118.700 -0.176 0.000 2.305 22 N HA 0.199 4.940 4.740 0.001 0.000 0.248 22 N C -0.736 174.668 175.510 -0.177 0.000 1.290 22 N CA -0.578 52.301 53.050 -0.285 0.000 0.873 22 N CB 0.645 38.866 38.487 -0.444 0.000 1.261 22 N HN 0.489 nan 8.380 nan 0.000 0.504 23 R N -0.438 120.017 120.500 -0.074 0.000 2.774 23 R HA 0.359 4.699 4.340 0.001 0.000 0.272 23 R C -1.367 174.937 176.300 0.007 0.000 1.000 23 R CA -0.359 55.742 56.100 0.001 0.000 0.906 23 R CB 0.671 31.040 30.300 0.116 0.000 1.227 23 R HN 0.116 nan 8.270 nan 0.000 0.468 24 W N 1.641 123.105 121.300 0.273 0.000 2.391 24 W HA 0.409 5.070 4.660 0.001 0.000 0.311 24 W C 0.578 177.223 176.519 0.210 0.000 1.087 24 W CA -0.041 57.467 57.345 0.272 0.000 1.209 24 W CB 0.866 30.535 29.460 0.348 0.000 1.273 24 W HN 0.259 nan 8.180 nan 0.000 0.482 25 H N 4.428 123.667 119.070 0.282 0.000 3.129 25 H HA 0.096 4.652 4.556 0.001 0.000 0.342 25 H C -1.967 173.401 175.328 0.066 0.000 1.092 25 H CA -1.527 54.591 56.048 0.117 0.000 1.310 25 H CB 2.842 32.648 29.762 0.074 0.000 1.932 25 H HN 0.138 nan 8.280 nan 0.000 0.507 26 P HA -0.086 nan 4.420 nan 0.000 0.223 26 P C 0.354 177.752 177.300 0.162 0.000 1.144 26 P CA 1.070 64.187 63.100 0.029 0.000 0.783 26 P CB 0.576 32.215 31.700 -0.101 0.000 0.771 27 D N -0.777 119.855 120.400 0.385 0.000 2.379 27 D HA 0.137 4.777 4.640 0.001 0.000 0.208 27 D C 0.925 177.275 176.300 0.084 0.000 1.065 27 D CA -0.149 53.977 54.000 0.211 0.000 0.848 27 D CB 0.015 40.934 40.800 0.198 0.000 0.949 27 D HN 0.241 nan 8.370 nan 0.000 0.509 28 I N 3.163 123.768 120.570 0.058 0.000 2.742 28 I HA -0.010 4.160 4.170 0.001 0.000 0.287 28 I C -2.011 174.083 176.117 -0.038 0.000 1.186 28 I CA -1.071 60.201 61.300 -0.047 0.000 1.417 28 I CB 0.107 37.998 38.000 -0.181 0.000 1.377 28 I HN -0.271 nan 8.210 nan 0.000 0.556 29 P HA 0.170 nan 4.420 nan 0.000 0.277 29 P C -0.477 176.797 177.300 -0.043 0.000 1.240 29 P CA -0.586 62.520 63.100 0.011 0.000 0.798 29 P CB 0.479 32.207 31.700 0.047 0.000 0.979 30 M N 1.626 121.183 119.600 -0.071 0.000 2.284 30 M HA 0.049 4.530 4.480 0.001 0.000 0.351 30 M C 1.372 177.592 176.300 -0.134 0.000 1.443 30 M CA 0.098 55.259 55.300 -0.232 0.000 1.031 30 M CB -0.532 31.679 32.600 -0.648 0.000 1.893 30 M HN 0.505 nan 8.290 nan 0.000 0.456 31 A N 3.771 126.514 122.820 -0.129 0.000 2.067 31 A HA 0.217 4.537 4.320 0.001 0.000 0.219 31 A C 0.893 178.436 177.584 -0.068 0.000 1.158 31 A CA 0.900 52.901 52.037 -0.061 0.000 0.661 31 A CB 0.279 19.258 19.000 -0.035 0.000 0.801 31 A HN 0.676 nan 8.150 nan 0.000 0.452 32 V N -3.256 116.564 119.914 -0.157 0.000 3.236 32 V HA 0.492 4.613 4.120 0.001 0.000 0.287 32 V C -2.412 173.538 176.094 -0.240 0.000 1.491 32 V CA -1.078 61.154 62.300 -0.113 0.000 1.037 32 V CB 1.552 33.295 31.823 -0.133 0.000 1.160 32 V HN 0.401 nan 8.190 nan 0.000 0.453 33 W N 3.986 125.234 121.300 -0.087 0.000 2.632 33 W HA 0.787 5.447 4.660 0.001 0.000 0.328 33 W C -0.248 176.209 176.519 -0.105 0.000 1.044 33 W CA -0.402 56.899 57.345 -0.074 0.000 1.225 33 W CB 2.105 31.542 29.460 -0.038 0.000 1.396 33 W HN 0.659 nan 8.180 nan 0.000 0.499 34 V N -0.445 119.551 119.914 0.136 0.000 3.040 34 V HA 0.631 4.751 4.120 0.001 0.000 0.312 34 V C -0.613 175.572 176.094 0.153 0.000 1.115 34 V CA -1.457 60.882 62.300 0.065 0.000 0.998 34 V CB 1.835 33.611 31.823 -0.079 0.000 1.042 34 V HN 0.494 nan 8.190 nan 0.000 0.433 35 E N 2.627 122.903 120.200 0.126 0.000 2.319 35 E HA 0.499 4.850 4.350 0.001 0.000 0.268 35 E C -2.652 174.025 176.600 0.128 0.000 1.050 35 E CA -1.817 54.656 56.400 0.123 0.000 0.878 35 E CB 0.997 30.751 29.700 0.090 0.000 1.066 35 E HN 0.651 nan 8.360 nan 0.000 0.406 36 P HA 0.035 nan 4.420 nan 0.000 0.264 36 P C 0.371 177.728 177.300 0.095 0.000 1.193 36 P CA 0.932 64.096 63.100 0.107 0.000 0.763 36 P CB 0.571 32.325 31.700 0.090 0.000 0.810 37 G N 1.695 110.552 108.800 0.096 0.000 2.179 37 G HA2 -0.124 3.837 3.960 0.001 0.000 0.220 37 G HA3 -0.124 3.837 3.960 0.001 0.000 0.220 37 G C 0.391 175.353 174.900 0.102 0.000 0.990 37 G CA -0.093 45.054 45.100 0.078 0.000 0.646 37 G HN 0.833 nan 8.290 nan 0.000 0.517 38 A N 0.509 123.424 122.820 0.158 0.000 2.425 38 A HA 0.606 4.927 4.320 0.001 0.000 0.249 38 A C 0.477 178.216 177.584 0.258 0.000 1.084 38 A CA 0.891 53.067 52.037 0.230 0.000 0.781 38 A CB 0.211 19.386 19.000 0.291 0.000 1.019 38 A HN 1.261 nan 8.150 nan 0.000 0.490 39 E N 0.826 121.171 120.200 0.241 0.000 2.266 39 E HA 0.775 5.125 4.350 0.001 0.000 0.268 39 E C -0.960 175.788 176.600 0.245 0.000 0.879 39 E CA -0.670 55.803 56.400 0.121 0.000 0.762 39 E CB 1.588 31.331 29.700 0.071 0.000 1.199 39 E HN 0.846 nan 8.360 nan 0.000 0.422 40 F N -0.971 119.048 119.950 0.115 0.000 2.858 40 F HA 0.581 5.109 4.527 0.002 0.000 0.319 40 F C -1.593 174.216 175.800 0.014 0.000 1.166 40 F CA -1.329 56.683 58.000 0.020 0.000 0.899 40 F CB 1.128 40.139 39.000 0.019 0.000 1.332 40 F HN 0.289 nan 8.300 nan 0.000 0.461 41 K N 1.392 121.900 120.400 0.179 0.000 2.208 41 K HA 0.818 5.138 4.320 0.001 0.000 0.247 41 K C -1.563 175.192 176.600 0.259 0.000 0.953 41 K CA -0.808 55.548 56.287 0.115 0.000 0.837 41 K CB 2.447 34.913 32.500 -0.057 0.000 1.131 41 K HN 0.611 nan 8.250 nan 0.000 0.431 42 L N 2.003 123.364 121.223 0.229 0.000 2.381 42 L HA 0.393 4.734 4.340 0.001 0.000 0.274 42 L C -0.354 176.610 176.870 0.157 0.000 0.988 42 L CA -0.764 54.189 54.840 0.188 0.000 0.824 42 L CB 2.019 44.197 42.059 0.197 0.000 1.263 42 L HN 0.577 nan 8.230 nan 0.000 0.410 43 E N 1.294 121.558 120.200 0.107 0.000 2.318 43 E HA 0.546 4.896 4.350 0.001 0.000 0.265 43 E C -0.528 176.090 176.600 0.031 0.000 1.069 43 E CA -0.425 56.028 56.400 0.089 0.000 0.893 43 E CB 1.816 31.534 29.700 0.031 0.000 1.076 43 E HN 0.616 nan 8.360 nan 0.000 0.414 44 T N -1.242 113.316 114.554 0.006 0.000 2.916 44 T HA 0.376 4.727 4.350 0.001 0.000 0.305 44 T C -0.870 173.820 174.700 -0.017 0.000 1.119 44 T CA -0.811 61.299 62.100 0.017 0.000 1.008 44 T CB 0.334 69.223 68.868 0.036 0.000 1.129 44 T HN 0.249 nan 8.240 nan 0.000 0.480 45 Y N 1.777 122.110 120.300 0.055 0.000 2.379 45 Y HA 0.332 4.882 4.550 0.001 0.000 0.337 45 Y C 1.313 177.296 175.900 0.138 0.000 1.238 45 Y CA -0.102 58.045 58.100 0.080 0.000 1.405 45 Y CB 0.517 39.017 38.460 0.066 0.000 1.310 45 Y HN 0.919 nan 8.280 nan 0.000 0.569 46 D N 1.359 121.965 120.400 0.342 0.000 2.390 46 D HA -0.169 4.471 4.640 0.001 0.000 0.236 46 D C 1.068 177.677 176.300 0.516 0.000 1.189 46 D CA -0.398 53.840 54.000 0.398 0.000 0.887 46 D CB 0.377 41.441 40.800 0.442 0.000 1.198 46 D HN 0.649 nan 8.370 nan 0.000 0.444 47 W N 1.559 123.003 121.300 0.241 0.000 2.350 47 W HA -0.207 4.454 4.660 0.002 0.000 0.289 47 W C 1.451 178.074 176.519 0.173 0.000 1.215 47 W CA 2.097 59.574 57.345 0.219 0.000 1.236 47 W CB -2.245 27.374 29.460 0.265 0.000 1.130 47 W HN 0.513 nan 8.180 nan 0.000 0.541 48 T N -2.301 112.152 114.554 -0.168 0.000 3.043 48 T HA 0.292 4.643 4.350 0.001 0.000 0.263 48 T C 1.798 176.585 174.700 0.145 0.000 1.094 48 T CA 1.533 63.500 62.100 -0.223 0.000 1.127 48 T CB -0.745 67.924 68.868 -0.333 0.000 0.905 48 T HN 0.802 nan 8.240 nan 0.000 0.490 49 G N 0.263 109.200 108.800 0.230 0.000 2.136 49 G HA2 0.158 4.119 3.960 0.001 0.000 0.242 49 G HA3 0.158 4.119 3.960 0.001 0.000 0.242 49 G C 0.951 175.878 174.900 0.045 0.000 0.989 49 G CA 0.331 45.459 45.100 0.047 0.000 0.682 49 G HN 1.795 nan 8.290 nan 0.000 0.522 50 G N -1.906 106.965 108.800 0.119 0.000 2.227 50 G HA2 0.264 4.224 3.960 0.001 0.000 0.168 50 G HA3 0.264 4.224 3.960 0.001 0.000 0.168 50 G C 1.418 176.348 174.900 0.050 0.000 1.006 50 G CA 1.171 46.338 45.100 0.111 0.000 0.684 50 G HN 1.876 nan 8.290 nan 0.000 0.489 51 A N -0.126 122.693 122.820 -0.002 0.000 2.019 51 A HA 0.362 4.683 4.320 0.001 0.000 0.219 51 A C 1.142 178.669 177.584 -0.096 0.000 1.164 51 A CA 1.360 53.367 52.037 -0.050 0.000 0.644 51 A CB -0.210 18.741 19.000 -0.081 0.000 0.805 51 A HN 0.564 nan 8.150 nan 0.000 0.449 52 I N 0.243 120.703 120.570 -0.183 0.000 2.412 52 I HA 0.405 4.576 4.170 0.001 0.000 0.296 52 I C -0.433 175.627 176.117 -0.095 0.000 0.987 52 I CA -0.689 60.420 61.300 -0.319 0.000 1.180 52 I CB 1.378 38.789 38.000 -0.981 0.000 1.340 52 I HN 0.010 nan 8.210 nan 0.000 0.455 53 K N 3.389 123.750 120.400 -0.065 0.000 2.221 53 K HA 0.308 4.629 4.320 0.001 0.000 0.243 53 K C -0.203 176.262 176.600 -0.226 0.000 0.968 53 K CA -0.934 55.326 56.287 -0.046 0.000 0.846 53 K CB 1.381 33.832 32.500 -0.081 0.000 1.141 53 K HN 0.356 nan 8.250 nan 0.000 0.434 54 N N 2.650 120.963 118.700 -0.645 0.000 2.605 54 N HA 0.031 4.771 4.740 0.001 0.000 0.258 54 N C -1.280 173.989 175.510 -0.402 0.000 1.156 54 N CA 0.165 52.722 53.050 -0.821 0.000 1.008 54 N CB -0.316 37.212 38.487 -1.597 0.000 1.354 54 N HN 0.575 nan 8.380 nan 0.000 0.509 55 D N -0.582 119.691 120.400 -0.213 0.000 2.825 55 D HA 0.293 4.934 4.640 0.001 0.000 0.327 55 D C -0.957 175.320 176.300 -0.038 0.000 1.277 55 D CA -0.540 53.385 54.000 -0.124 0.000 0.950 55 D CB 0.195 40.929 40.800 -0.109 0.000 1.438 55 D HN -0.090 nan 8.370 nan 0.000 0.526 56 D N -0.634 119.753 120.400 -0.020 0.000 2.755 56 D HA 0.275 4.916 4.640 0.001 0.000 0.257 56 D C -0.516 175.762 176.300 -0.036 0.000 1.291 56 D CA -0.028 53.981 54.000 0.015 0.000 0.836 56 D CB 0.106 40.941 40.800 0.058 0.000 1.059 56 D HN 0.395 nan 8.370 nan 0.000 0.486 57 S N -1.188 114.480 115.700 -0.053 0.000 2.548 57 S HA 0.673 5.144 4.470 0.001 0.000 0.286 57 S C 0.393 174.956 174.600 -0.062 0.000 1.098 57 S CA -0.741 57.428 58.200 -0.053 0.000 0.930 57 S CB 2.329 65.507 63.200 -0.037 0.000 1.070 57 S HN -0.048 nan 8.310 nan 0.000 0.480 58 A N 1.570 124.357 122.820 -0.056 0.000 2.345 58 A HA 0.327 4.648 4.320 0.001 0.000 0.225 58 A C 1.431 179.006 177.584 -0.014 0.000 1.243 58 A CA -0.031 51.976 52.037 -0.050 0.000 0.875 58 A CB -0.537 18.425 19.000 -0.063 0.000 0.929 58 A HN 0.921 nan 8.150 nan 0.000 0.502 59 E N 1.036 121.229 120.200 -0.013 0.000 2.110 59 E HA -0.230 4.120 4.350 0.001 0.000 0.193 59 E C 1.344 177.944 176.600 -0.000 0.000 0.988 59 E CA 1.300 57.700 56.400 0.000 0.000 0.804 59 E CB -0.129 29.568 29.700 -0.005 0.000 0.745 59 E HN 0.834 nan 8.360 nan 0.000 0.458 60 D N 0.559 120.948 120.400 -0.019 0.000 2.144 60 D HA -0.153 4.488 4.640 0.001 0.000 0.199 60 D C 1.938 178.236 176.300 -0.004 0.000 0.984 60 D CA 0.838 54.821 54.000 -0.029 0.000 0.834 60 D CB -0.606 40.158 40.800 -0.061 0.000 0.955 60 D HN 0.072 nan 8.370 nan 0.000 0.465 61 V N 0.462 120.391 119.914 0.025 0.000 2.358 61 V HA -0.199 3.922 4.120 0.001 0.000 0.246 61 V C 2.778 178.979 176.094 0.178 0.000 1.047 61 V CA 1.798 64.173 62.300 0.125 0.000 1.035 61 V CB -0.722 31.165 31.823 0.107 0.000 0.658 61 V HN 0.200 nan 8.190 nan 0.000 0.452 62 R N 0.320 120.888 120.500 0.113 0.000 2.083 62 R HA -0.202 4.139 4.340 0.001 0.000 0.237 62 R C 1.610 177.944 176.300 0.057 0.000 1.137 62 R CA 2.200 58.363 56.100 0.105 0.000 0.951 62 R CB -0.232 30.112 30.300 0.074 0.000 0.851 62 R HN 0.520 nan 8.270 nan 0.000 0.434 63 D N 0.178 120.594 120.400 0.026 0.000 2.349 63 D HA 0.012 4.653 4.640 0.001 0.000 0.214 63 D C 0.373 176.653 176.300 -0.033 0.000 1.063 63 D CA -0.007 53.990 54.000 -0.005 0.000 0.847 63 D CB 0.192 40.989 40.800 -0.006 0.000 0.933 63 D HN 0.033 nan 8.370 nan 0.000 0.513 64 V N 1.804 121.693 119.914 -0.040 0.000 2.928 64 V HA -0.092 4.029 4.120 0.001 0.000 0.307 64 V C -0.043 175.970 176.094 -0.135 0.000 1.105 64 V CA 0.179 62.425 62.300 -0.089 0.000 1.223 64 V CB 1.077 32.841 31.823 -0.098 0.000 0.930 64 V HN -0.043 nan 8.190 nan 0.000 0.499 65 D N 5.129 125.450 120.400 -0.131 0.000 2.468 65 D HA 0.189 4.829 4.640 0.001 0.000 0.218 65 D C 0.936 177.116 176.300 -0.200 0.000 1.155 65 D CA -0.013 53.908 54.000 -0.131 0.000 0.924 65 D CB 0.422 41.180 40.800 -0.069 0.000 1.029 65 D HN 0.567 nan 8.370 nan 0.000 0.515 66 L N 2.265 123.332 121.223 -0.261 0.000 2.549 66 L HA -0.111 4.229 4.340 0.001 0.000 0.229 66 L C 2.207 178.926 176.870 -0.251 0.000 1.158 66 L CA 0.659 55.293 54.840 -0.343 0.000 0.842 66 L CB -0.406 41.398 42.059 -0.425 0.000 0.952 66 L HN 0.350 nan 8.230 nan 0.000 0.452 67 S N -1.710 113.889 115.700 -0.167 0.000 2.453 67 S HA -0.137 4.333 4.470 0.001 0.000 0.231 67 S C 2.021 176.532 174.600 -0.148 0.000 1.005 67 S CA 1.048 59.180 58.200 -0.114 0.000 0.949 67 S CB -0.628 62.539 63.200 -0.056 0.000 0.774 67 S HN 0.571 nan 8.310 nan 0.000 0.510 68 T N 1.027 115.462 114.554 -0.198 0.000 2.942 68 T HA 0.084 4.435 4.350 0.001 0.000 0.265 68 T C 0.977 175.252 174.700 -0.707 0.000 1.062 68 T CA 0.466 62.388 62.100 -0.296 0.000 1.139 68 T CB -1.315 67.492 68.868 -0.103 0.000 0.883 68 T HN 0.593 nan 8.240 nan 0.000 0.468 69 V N 1.080 120.631 119.914 -0.605 0.000 2.843 69 V HA 0.388 4.509 4.120 0.001 0.000 0.305 69 V C -0.596 175.215 176.094 -0.472 0.000 1.065 69 V CA -0.980 60.912 62.300 -0.680 0.000 1.116 69 V CB -0.110 31.246 31.823 -0.779 0.000 0.968 69 V HN 0.477 nan 8.190 nan 0.000 0.487 70 H N 3.461 122.372 119.070 -0.266 0.000 2.469 70 H HA 0.551 5.108 4.556 0.001 0.000 0.342 70 H C -0.747 174.339 175.328 -0.403 0.000 1.115 70 H CA -0.593 55.332 56.048 -0.205 0.000 1.204 70 H CB 1.225 31.006 29.762 0.031 0.000 1.492 70 H HN 0.682 nan 8.280 nan 0.000 0.499 71 F N 3.601 123.539 119.950 -0.020 0.000 2.462 71 F HA 0.143 4.670 4.527 0.001 0.000 0.360 71 F C 0.061 175.783 175.800 -0.130 0.000 1.134 71 F CA -0.317 57.585 58.000 -0.163 0.000 1.148 71 F CB 0.046 38.899 39.000 -0.244 0.000 1.147 71 F HN 0.183 nan 8.300 nan 0.000 0.550 72 L N 2.557 123.672 121.223 -0.181 0.000 2.343 72 L HA 0.441 4.781 4.340 0.001 0.000 0.275 72 L C 0.132 176.886 176.870 -0.195 0.000 1.056 72 L CA -0.739 53.940 54.840 -0.267 0.000 0.804 72 L CB 1.517 43.204 42.059 -0.619 0.000 1.203 72 L HN 0.383 nan 8.230 nan 0.000 0.440 73 S N 0.965 116.628 115.700 -0.062 0.000 2.475 73 S HA 0.791 5.261 4.470 0.001 0.000 0.281 73 S C 0.347 174.967 174.600 0.034 0.000 1.198 73 S CA -0.074 58.133 58.200 0.011 0.000 1.063 73 S CB 1.340 64.568 63.200 0.047 0.000 0.972 73 S HN 0.972 nan 8.310 nan 0.000 0.486 74 G N 4.062 112.911 108.800 0.081 0.000 2.320 74 G HA2 0.155 4.116 3.960 0.001 0.000 0.274 74 G HA3 0.155 4.116 3.960 0.001 0.000 0.274 74 G C -3.692 171.280 174.900 0.121 0.000 1.324 74 G CA -1.027 44.130 45.100 0.093 0.000 0.957 74 G HN 0.432 nan 8.290 nan 0.000 0.481 75 P HA 0.484 nan 4.420 nan 0.000 0.279 75 P C -0.201 177.023 177.300 -0.126 0.000 1.239 75 P CA -0.397 62.688 63.100 -0.026 0.000 0.789 75 P CB 1.538 33.184 31.700 -0.091 0.000 0.933 76 V N 3.658 123.505 119.914 -0.112 0.000 2.406 76 V HA 0.452 4.572 4.120 0.001 0.000 0.272 76 V C 1.073 176.970 176.094 -0.328 0.000 1.043 76 V CA -0.106 62.071 62.300 -0.205 0.000 0.915 76 V CB 0.749 32.520 31.823 -0.087 0.000 0.988 76 V HN 0.703 nan 8.190 nan 0.000 0.466 77 G N 3.776 112.192 108.800 -0.640 0.000 2.395 77 G HA2 0.530 4.491 3.960 0.001 0.000 0.283 77 G HA3 0.530 4.491 3.960 0.001 0.000 0.283 77 G C -0.829 173.811 174.900 -0.434 0.000 1.178 77 G CA -0.296 44.203 45.100 -1.002 0.000 0.837 77 G HN 0.574 nan 8.290 nan 0.000 0.518 78 V N 2.678 122.506 119.914 -0.143 0.000 2.407 78 V HA 0.266 4.386 4.120 0.001 0.000 0.291 78 V C 0.175 176.465 176.094 0.326 0.000 1.018 78 V CA -1.086 61.293 62.300 0.132 0.000 0.842 78 V CB 1.564 33.444 31.823 0.096 0.000 0.996 78 V HN 0.728 nan 8.190 nan 0.000 0.426 79 K N 3.228 123.865 120.400 0.395 0.000 2.419 79 K HA 0.398 4.718 4.320 0.001 0.000 0.282 79 K C 1.208 177.921 176.600 0.188 0.000 1.056 79 K CA 0.968 57.446 56.287 0.320 0.000 1.035 79 K CB 0.448 33.051 32.500 0.172 0.000 0.921 79 K HN 1.145 nan 8.250 nan 0.000 0.472 80 G N 1.744 110.647 108.800 0.170 0.000 2.176 80 G HA2 -0.274 3.687 3.960 0.001 0.000 0.232 80 G HA3 -0.274 3.687 3.960 0.001 0.000 0.232 80 G C 0.163 175.130 174.900 0.111 0.000 0.986 80 G CA -0.118 45.049 45.100 0.110 0.000 0.643 80 G HN 0.793 nan 8.290 nan 0.000 0.522 81 A N 0.457 123.361 122.820 0.140 0.000 2.451 81 A HA 0.604 4.925 4.320 0.001 0.000 0.266 81 A C 0.393 178.036 177.584 0.099 0.000 1.119 81 A CA 0.627 52.730 52.037 0.110 0.000 0.786 81 A CB 0.172 19.236 19.000 0.106 0.000 1.061 81 A HN 0.538 nan 8.150 nan 0.000 0.503 82 E N 2.935 123.177 120.200 0.070 0.000 2.277 82 E HA 0.425 4.775 4.350 0.001 0.000 0.266 82 E C -2.762 173.858 176.600 0.033 0.000 0.901 82 E CA -2.341 54.093 56.400 0.057 0.000 0.782 82 E CB 1.276 31.005 29.700 0.048 0.000 1.228 82 E HN 0.367 nan 8.360 nan 0.000 0.424 83 P HA -0.033 nan 4.420 nan 0.000 0.264 83 P C 0.576 177.867 177.300 -0.015 0.000 1.183 83 P CA 1.130 64.233 63.100 0.004 0.000 0.763 83 P CB 0.361 32.081 31.700 0.033 0.000 0.807 84 G N 1.448 110.209 108.800 -0.064 0.000 2.176 84 G HA2 -0.193 3.767 3.960 0.001 0.000 0.253 84 G HA3 -0.193 3.767 3.960 0.001 0.000 0.253 84 G C 0.099 174.986 174.900 -0.021 0.000 0.979 84 G CA -0.183 44.889 45.100 -0.046 0.000 0.641 84 G HN 0.487 nan 8.290 nan 0.000 0.530 85 D N -0.064 120.328 120.400 -0.012 0.000 2.377 85 D HA 0.607 5.247 4.640 0.001 0.000 0.245 85 D C 0.869 177.189 176.300 0.033 0.000 1.196 85 D CA -0.068 53.948 54.000 0.027 0.000 0.962 85 D CB 0.800 41.626 40.800 0.043 0.000 1.127 85 D HN 0.254 nan 8.370 nan 0.000 0.471 86 L N 1.136 122.411 121.223 0.087 0.000 2.307 86 L HA 0.335 4.675 4.340 0.001 0.000 0.284 86 L C -0.497 176.456 176.870 0.138 0.000 1.023 86 L CA -1.041 53.874 54.840 0.126 0.000 0.810 86 L CB 1.427 43.597 42.059 0.184 0.000 1.231 86 L HN 0.104 nan 8.230 nan 0.000 0.423 87 L N 4.636 125.953 121.223 0.158 0.000 2.255 87 L HA 0.364 4.705 4.340 0.001 0.000 0.289 87 L C -0.408 176.531 176.870 0.113 0.000 1.046 87 L CA -0.103 54.828 54.840 0.151 0.000 0.816 87 L CB 1.267 43.433 42.059 0.179 0.000 1.197 87 L HN 0.250 nan 8.230 nan 0.000 0.427 88 V N 6.346 126.269 119.914 0.015 0.000 2.408 88 V HA 0.296 4.417 4.120 0.001 0.000 0.267 88 V C -0.030 175.974 176.094 -0.150 0.000 1.047 88 V CA -0.475 61.706 62.300 -0.198 0.000 0.937 88 V CB 1.120 32.823 31.823 -0.200 0.000 0.999 88 V HN 0.497 nan 8.190 nan 0.000 0.472 89 V N 4.582 124.371 119.914 -0.210 0.000 2.350 89 V HA 0.364 4.485 4.120 0.001 0.000 0.285 89 V C -0.303 175.672 176.094 -0.198 0.000 1.014 89 V CA -0.774 61.459 62.300 -0.110 0.000 0.831 89 V CB 1.597 33.462 31.823 0.070 0.000 1.000 89 V HN 0.781 nan 8.190 nan 0.000 0.433 90 D N 5.108 125.400 120.400 -0.180 0.000 2.295 90 D HA 0.329 4.970 4.640 0.001 0.000 0.248 90 D C -0.124 176.072 176.300 -0.173 0.000 1.154 90 D CA -0.050 53.840 54.000 -0.183 0.000 0.857 90 D CB 2.136 42.836 40.800 -0.167 0.000 1.117 90 D HN 0.377 nan 8.370 nan 0.000 0.468 91 L N 3.718 124.842 121.223 -0.165 0.000 2.312 91 L HA 0.173 4.514 4.340 0.001 0.000 0.287 91 L C 1.601 178.369 176.870 -0.170 0.000 1.091 91 L CA -0.323 54.422 54.840 -0.158 0.000 0.846 91 L CB 0.645 42.612 42.059 -0.154 0.000 1.219 91 L HN 0.274 nan 8.230 nan 0.000 0.439 92 L N 1.515 122.615 121.223 -0.206 0.000 2.307 92 L HA 0.217 4.558 4.340 0.001 0.000 0.211 92 L C 0.322 177.080 176.870 -0.186 0.000 1.099 92 L CA 0.700 55.380 54.840 -0.267 0.000 0.816 92 L CB 0.026 41.773 42.059 -0.520 0.000 0.952 92 L HN 0.627 nan 8.230 nan 0.000 0.455 93 D N -1.594 118.753 120.400 -0.088 0.000 2.742 93 D HA 0.513 5.154 4.640 0.001 0.000 0.262 93 D C -1.482 174.757 176.300 -0.102 0.000 1.240 93 D CA -0.370 53.620 54.000 -0.018 0.000 0.752 93 D CB 1.903 42.820 40.800 0.196 0.000 1.290 93 D HN -0.154 nan 8.370 nan 0.000 0.420 94 I N 0.457 120.763 120.570 -0.440 0.000 2.775 94 I HA 0.749 4.919 4.170 0.001 0.000 0.295 94 I C 0.204 175.581 176.117 -1.233 0.000 1.287 94 I CA -0.576 60.207 61.300 -0.862 0.000 1.029 94 I CB 2.437 40.113 38.000 -0.541 0.000 1.282 94 I HN 0.454 nan 8.210 nan 0.000 0.426 95 G N 2.509 110.167 108.800 -1.903 0.000 2.645 95 G HA2 0.767 4.728 3.960 0.001 0.000 0.292 95 G HA3 0.767 4.728 3.960 0.001 0.000 0.292 95 G C -1.728 172.682 174.900 -0.818 0.000 1.415 95 G CA -0.431 43.978 45.100 -1.151 0.000 0.785 95 G HN 0.775 nan 8.290 nan 0.000 0.483 96 A N -0.256 122.448 122.820 -0.194 0.000 2.304 96 A HA 0.745 5.065 4.320 0.001 0.000 0.271 96 A C 0.623 178.389 177.584 0.304 0.000 1.091 96 A CA -0.377 51.693 52.037 0.055 0.000 0.812 96 A CB 0.416 19.547 19.000 0.218 0.000 1.056 96 A HN 0.670 nan 8.150 nan 0.000 0.489 97 R N 0.403 121.062 120.500 0.264 0.000 2.582 97 R HA 0.101 4.442 4.340 0.001 0.000 0.271 97 R C 0.199 176.621 176.300 0.204 0.000 1.078 97 R CA -0.493 55.767 56.100 0.266 0.000 1.127 97 R CB 0.523 30.917 30.300 0.157 0.000 1.038 97 R HN 0.834 nan 8.270 nan 0.000 0.500 98 D N 1.436 121.929 120.400 0.156 0.000 2.219 98 D HA -0.141 4.499 4.640 0.001 0.000 0.205 98 D C 0.662 177.028 176.300 0.110 0.000 0.970 98 D CA 1.275 55.349 54.000 0.124 0.000 0.851 98 D CB 0.163 41.009 40.800 0.076 0.000 0.943 98 D HN 0.575 nan 8.370 nan 0.000 0.488 99 D N -1.187 119.274 120.400 0.102 0.000 2.328 99 D HA 0.008 4.648 4.640 0.001 0.000 0.226 99 D C 0.086 176.473 176.300 0.146 0.000 1.066 99 D CA 0.005 54.067 54.000 0.103 0.000 0.861 99 D CB 0.096 40.944 40.800 0.080 0.000 0.912 99 D HN -0.135 nan 8.370 nan 0.000 0.521 100 S N 0.110 115.899 115.700 0.149 0.000 2.486 100 S HA 0.267 4.738 4.470 0.001 0.000 0.144 100 S C -0.432 174.204 174.600 0.060 0.000 1.542 100 S CA -0.648 57.634 58.200 0.136 0.000 1.262 100 S CB -0.715 62.511 63.200 0.044 0.000 1.462 100 S HN 0.213 nan 8.310 nan 0.000 0.381 101 L N 4.313 125.632 121.223 0.159 0.000 3.035 101 L HA 0.477 4.817 4.340 0.001 0.000 0.232 101 L C -0.111 176.581 176.870 -0.297 0.000 1.341 101 L CA -0.344 54.552 54.840 0.092 0.000 1.177 101 L CB -0.302 41.817 42.059 0.100 0.000 1.555 101 L HN 0.578 nan 8.230 nan 0.000 0.473 102 W N -0.709 120.209 121.300 -0.636 0.000 3.074 102 W HA 0.776 5.436 4.660 0.001 0.000 0.332 102 W C -0.741 175.433 176.519 -0.577 0.000 1.253 102 W CA -1.084 55.722 57.345 -0.898 0.000 1.180 102 W CB 1.086 30.328 29.460 -0.363 0.000 1.445 102 W HN -0.036 nan 8.180 nan 0.000 0.573 103 G N 0.654 109.272 108.800 -0.303 0.000 2.727 103 G HA2 0.840 4.801 3.960 0.001 0.000 0.289 103 G HA3 0.840 4.801 3.960 0.001 0.000 0.289 103 G C -2.330 172.853 174.900 0.472 0.000 1.418 103 G CA -1.003 44.094 45.100 -0.005 0.000 0.818 103 G HN 0.931 nan 8.290 nan 0.000 0.486 104 F N -0.670 119.454 119.950 0.290 0.000 2.578 104 F HA 0.718 5.246 4.527 0.001 0.000 0.311 104 F C -0.888 175.076 175.800 0.273 0.000 1.094 104 F CA -1.360 56.872 58.000 0.387 0.000 0.923 104 F CB 2.045 41.279 39.000 0.390 0.000 1.230 104 F HN 0.523 nan 8.300 nan 0.000 0.450 105 N N 0.972 119.922 118.700 0.418 0.000 2.319 105 N HA 0.776 5.516 4.740 0.001 0.000 0.305 105 N C -1.045 174.583 175.510 0.197 0.000 1.103 105 N CA -0.479 52.696 53.050 0.208 0.000 0.815 105 N CB 2.341 40.989 38.487 0.268 0.000 1.288 105 N HN 1.155 nan 8.380 nan 0.000 0.493 106 G N 1.042 109.875 108.800 0.054 0.000 2.684 106 G HA2 0.568 4.529 3.960 0.001 0.000 0.290 106 G HA3 0.568 4.529 3.960 0.001 0.000 0.290 106 G C -1.671 173.164 174.900 -0.108 0.000 1.425 106 G CA -0.710 44.312 45.100 -0.130 0.000 0.822 106 G HN 0.473 nan 8.290 nan 0.000 0.482 107 F N 0.370 120.234 119.950 -0.143 0.000 2.427 107 F HA 0.509 5.037 4.527 0.001 0.000 0.346 107 F C 0.162 175.982 175.800 0.033 0.000 1.120 107 F CA -1.143 56.803 58.000 -0.091 0.000 1.033 107 F CB 1.349 40.385 39.000 0.061 0.000 1.126 107 F HN 0.202 nan 8.300 nan 0.000 0.462 108 F N 1.067 121.226 119.950 0.348 0.000 2.545 108 F HA 0.084 4.612 4.527 0.001 0.000 0.348 108 F C 1.258 177.221 175.800 0.272 0.000 1.163 108 F CA -0.442 57.709 58.000 0.251 0.000 1.331 108 F CB 0.647 39.781 39.000 0.223 0.000 1.138 108 F HN 0.509 nan 8.300 nan 0.000 0.602 109 S N 1.829 117.778 115.700 0.416 0.000 2.572 109 S HA 0.008 4.478 4.470 0.001 0.000 0.279 109 S C 1.203 175.976 174.600 0.289 0.000 1.341 109 S CA -0.673 57.706 58.200 0.298 0.000 1.043 109 S CB 0.931 64.250 63.200 0.198 0.000 0.887 109 S HN 0.751 nan 8.310 nan 0.000 0.516 110 K N 1.773 122.322 120.400 0.248 0.000 2.211 110 K HA -0.129 4.191 4.320 0.001 0.000 0.204 110 K C 1.680 178.374 176.600 0.156 0.000 1.047 110 K CA 1.427 57.839 56.287 0.210 0.000 0.935 110 K CB -0.075 32.523 32.500 0.164 0.000 0.728 110 K HN 0.618 nan 8.250 nan 0.000 0.452 111 Q N -0.041 119.836 119.800 0.128 0.000 2.369 111 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 111 Q C 0.255 176.294 176.000 0.064 0.000 0.963 111 Q CA 0.853 56.707 55.803 0.086 0.000 0.894 111 Q CB -0.046 28.735 28.738 0.071 0.000 0.965 111 Q HN 0.188 nan 8.270 nan 0.000 0.475 112 N N -0.929 117.813 118.700 0.071 0.000 2.733 112 N HA 0.326 5.067 4.740 0.001 0.000 0.271 112 N C -0.024 175.430 175.510 -0.093 0.000 1.720 112 N CA 0.527 53.567 53.050 -0.017 0.000 0.803 112 N CB 0.494 38.962 38.487 -0.032 0.000 1.208 112 N HN 0.134 nan 8.380 nan 0.000 0.498 113 G N 0.070 108.868 108.800 -0.003 0.000 2.697 113 G HA2 0.113 4.074 3.960 0.001 0.000 0.200 113 G HA3 0.113 4.074 3.960 0.001 0.000 0.200 113 G C 0.804 175.962 174.900 0.431 0.000 1.106 113 G CA 0.328 45.452 45.100 0.040 0.000 0.748 113 G HN 1.308 nan 8.290 nan 0.000 0.503 114 G N -0.369 108.716 108.800 0.475 0.000 2.562 114 G HA2 0.472 4.433 3.960 0.001 0.000 0.250 114 G HA3 0.472 4.433 3.960 0.001 0.000 0.250 114 G C 1.135 176.440 174.900 0.674 0.000 1.269 114 G CA 1.192 46.585 45.100 0.489 0.000 0.919 114 G HN 2.813 nan 8.290 nan 0.000 0.574 115 G N -3.635 105.460 108.800 0.491 0.000 2.320 115 G HA2 0.536 4.496 3.960 0.001 0.000 0.297 115 G HA3 0.536 4.496 3.960 0.001 0.000 0.297 115 G C 0.172 175.295 174.900 0.371 0.000 1.344 115 G CA 0.126 45.508 45.100 0.471 0.000 0.851 115 G HN 1.604 nan 8.290 nan 0.000 0.567 116 F N -0.072 119.998 119.950 0.200 0.000 2.171 116 F HA 0.212 4.740 4.527 0.001 0.000 0.300 116 F C 1.895 177.749 175.800 0.090 0.000 1.090 116 F CA 1.485 59.557 58.000 0.120 0.000 1.293 116 F CB 0.108 39.176 39.000 0.113 0.000 1.013 116 F HN 0.157 nan 8.300 nan 0.000 0.486 117 L N 0.611 121.893 121.223 0.099 0.000 3.062 117 L HA 0.153 4.494 4.340 0.001 0.000 0.255 117 L C 1.058 178.005 176.870 0.128 0.000 1.274 117 L CA -0.026 54.760 54.840 -0.090 0.000 1.047 117 L CB -0.359 41.378 42.059 -0.536 0.000 1.402 117 L HN 0.052 nan 8.230 nan 0.000 0.550 118 D N -0.527 119.987 120.400 0.190 0.000 2.263 118 D HA -0.226 4.415 4.640 0.001 0.000 0.208 118 D C 1.445 177.813 176.300 0.112 0.000 0.971 118 D CA 1.018 55.154 54.000 0.227 0.000 0.867 118 D CB 0.173 41.124 40.800 0.251 0.000 0.929 118 D HN 0.195 nan 8.370 nan 0.000 0.492 119 E N -0.114 120.093 120.200 0.012 0.000 2.347 119 E HA -0.111 4.240 4.350 0.001 0.000 0.196 119 E C 1.563 177.964 176.600 -0.331 0.000 1.008 119 E CA 0.713 57.020 56.400 -0.156 0.000 0.852 119 E CB -0.230 29.323 29.700 -0.245 0.000 0.783 119 E HN 0.682 nan 8.360 nan 0.000 0.505 120 H N -1.825 117.131 119.070 -0.191 0.000 2.604 120 H HA 0.155 4.712 4.556 0.001 0.000 0.273 120 H C 0.038 174.921 175.328 -0.742 0.000 0.971 120 H CA 0.294 56.062 56.048 -0.467 0.000 1.249 120 H CB 0.547 29.960 29.762 -0.582 0.000 1.449 120 H HN 0.022 nan 8.280 nan 0.000 0.512 121 F N 1.771 121.771 119.950 0.083 0.000 2.710 121 F HA 0.267 4.795 4.527 0.001 0.000 0.345 121 F C -1.968 173.969 175.800 0.228 0.000 1.362 121 F CA -1.726 56.372 58.000 0.164 0.000 1.175 121 F CB 1.599 40.691 39.000 0.153 0.000 1.561 121 F HN -0.054 nan 8.300 nan 0.000 0.593 122 P HA 0.022 nan 4.420 nan 0.000 0.235 122 P C 0.159 177.617 177.300 0.263 0.000 1.177 122 P CA 0.817 64.058 63.100 0.234 0.000 0.785 122 P CB 0.883 32.658 31.700 0.125 0.000 0.885 123 L N 0.234 121.630 121.223 0.289 0.000 2.334 123 L HA 0.499 4.840 4.340 0.001 0.000 0.277 123 L C 0.769 177.823 176.870 0.305 0.000 1.075 123 L CA -1.305 53.686 54.840 0.252 0.000 0.804 123 L CB 0.957 43.135 42.059 0.199 0.000 1.174 123 L HN -0.135 nan 8.230 nan 0.000 0.438 124 A N 3.726 126.683 122.820 0.229 0.000 2.511 124 A HA 0.358 4.679 4.320 0.001 0.000 0.242 124 A C -0.149 177.468 177.584 0.055 0.000 1.069 124 A CA 0.174 52.324 52.037 0.188 0.000 0.763 124 A CB 0.241 19.340 19.000 0.165 0.000 1.001 124 A HN 0.810 nan 8.150 nan 0.000 0.498 125 Q N 0.355 120.076 119.800 -0.133 0.000 2.605 125 Q HA 0.702 5.043 4.340 0.001 0.000 0.296 125 Q C -1.095 174.638 176.000 -0.446 0.000 1.056 125 Q CA -0.987 54.585 55.803 -0.386 0.000 0.778 125 Q CB 2.455 30.782 28.738 -0.685 0.000 1.497 125 Q HN 0.721 nan 8.270 nan 0.000 0.443 126 K N 0.608 120.754 120.400 -0.423 0.000 2.543 126 K HA 0.403 4.723 4.320 0.001 0.000 0.255 126 K C -1.749 174.672 176.600 -0.298 0.000 0.934 126 K CA -0.274 55.853 56.287 -0.266 0.000 0.810 126 K CB 1.947 34.372 32.500 -0.125 0.000 1.315 126 K HN 0.747 nan 8.250 nan 0.000 0.433 127 S N 4.085 119.744 115.700 -0.067 0.000 2.513 127 S HA 0.608 5.079 4.470 0.001 0.000 0.299 127 S C -0.399 174.350 174.600 0.248 0.000 1.087 127 S CA -0.983 57.251 58.200 0.056 0.000 1.012 127 S CB 1.146 64.390 63.200 0.074 0.000 1.044 127 S HN 0.413 nan 8.310 nan 0.000 0.485 128 I N 2.088 122.806 120.570 0.246 0.000 2.412 128 I HA 0.433 4.604 4.170 0.001 0.000 0.296 128 I C -1.146 174.906 176.117 -0.109 0.000 0.987 128 I CA -0.718 60.704 61.300 0.203 0.000 1.180 128 I CB 1.286 39.373 38.000 0.145 0.000 1.340 128 I HN 0.831 nan 8.210 nan 0.000 0.455 129 W N 4.296 125.655 121.300 0.098 0.000 2.587 129 W HA 0.411 5.072 4.660 0.001 0.000 0.324 129 W C -0.194 176.152 176.519 -0.289 0.000 1.040 129 W CA -0.531 56.784 57.345 -0.051 0.000 1.222 129 W CB 1.112 30.573 29.460 0.001 0.000 1.381 129 W HN 0.308 nan 8.180 nan 0.000 0.483 130 D N 2.405 122.760 120.400 -0.075 0.000 2.175 130 D HA 0.322 4.963 4.640 0.001 0.000 0.248 130 D C -0.786 175.333 176.300 -0.301 0.000 1.047 130 D CA -0.343 53.482 54.000 -0.292 0.000 0.883 130 D CB 1.350 42.065 40.800 -0.143 0.000 1.180 130 D HN 0.124 nan 8.370 nan 0.000 0.438 131 F N 1.177 120.935 119.950 -0.319 0.000 2.410 131 F HA 0.235 4.762 4.527 0.001 0.000 0.349 131 F C 1.081 176.691 175.800 -0.315 0.000 1.117 131 F CA -0.708 57.052 58.000 -0.400 0.000 1.104 131 F CB 1.133 39.843 39.000 -0.483 0.000 1.122 131 F HN 0.141 nan 8.300 nan 0.000 0.483 132 H N 3.404 122.620 119.070 0.242 0.000 2.530 132 H HA 0.272 4.829 4.556 0.001 0.000 0.246 132 H C 0.800 176.324 175.328 0.326 0.000 1.346 132 H CA 0.104 56.295 56.048 0.239 0.000 1.424 132 H CB 0.803 30.681 29.762 0.193 0.000 1.445 132 H HN 0.959 nan 8.280 nan 0.000 0.511 133 G N 2.142 111.145 108.800 0.338 0.000 2.620 133 G HA2 -0.416 3.544 3.960 0.001 0.000 0.315 133 G HA3 -0.416 3.544 3.960 0.001 0.000 0.315 133 G C 1.131 176.202 174.900 0.285 0.000 1.179 133 G CA 0.855 46.130 45.100 0.292 0.000 0.971 133 G HN 0.519 nan 8.290 nan 0.000 0.544 134 M N 0.340 120.032 119.600 0.153 0.000 2.558 134 M HA 0.357 4.838 4.480 0.001 0.000 0.255 134 M C 0.299 176.516 176.300 -0.139 0.000 1.113 134 M CA 0.509 55.717 55.300 -0.153 0.000 1.097 134 M CB 0.164 32.453 32.600 -0.519 0.000 1.426 134 M HN 0.176 nan 8.290 nan 0.000 0.488 135 F N -0.897 119.255 119.950 0.336 0.000 2.483 135 F HA 0.542 5.069 4.527 0.000 0.000 0.329 135 F C 0.489 176.463 175.800 0.290 0.000 1.064 135 F CA -0.706 57.468 58.000 0.291 0.000 0.986 135 F CB 1.491 40.602 39.000 0.185 0.000 1.218 135 F HN -0.330 nan 8.300 nan 0.000 0.484 136 T N 0.951 115.697 114.554 0.321 0.000 2.864 136 T HA 0.677 5.028 4.350 0.001 0.000 0.299 136 T C -1.649 173.121 174.700 0.116 0.000 1.166 136 T CA -0.772 61.435 62.100 0.179 0.000 1.007 136 T CB 1.404 70.272 68.868 0.000 0.000 1.219 136 T HN 0.797 nan 8.240 nan 0.000 0.506 137 K N 0.100 120.661 120.400 0.268 0.000 2.625 137 K HA 0.656 4.976 4.320 0.001 0.000 0.284 137 K C -1.682 174.878 176.600 -0.065 0.000 0.984 137 K CA -0.958 55.419 56.287 0.149 0.000 0.865 137 K CB 1.420 33.937 32.500 0.028 0.000 1.468 137 K HN 0.464 nan 8.250 nan 0.000 0.407 138 S N 0.039 115.461 115.700 -0.463 0.000 2.502 138 S HA 0.265 4.736 4.470 0.001 0.000 0.304 138 S C 0.697 175.036 174.600 -0.434 0.000 1.097 138 S CA -0.844 56.910 58.200 -0.742 0.000 1.045 138 S CB 1.264 63.592 63.200 -1.452 0.000 1.019 138 S HN 0.762 nan 8.310 nan 0.000 0.481 139 R N 3.076 123.307 120.500 -0.450 0.000 2.241 139 R HA -0.066 4.275 4.340 0.001 0.000 0.224 139 R C 0.625 176.691 176.300 -0.391 0.000 1.101 139 R CA 1.793 57.650 56.100 -0.405 0.000 0.995 139 R CB -0.644 29.384 30.300 -0.453 0.000 0.870 139 R HN 0.756 nan 8.270 nan 0.000 0.463 140 H N 0.092 119.038 119.070 -0.208 0.000 2.563 140 H HA 0.316 4.873 4.556 0.001 0.000 0.264 140 H C 0.123 175.413 175.328 -0.065 0.000 0.957 140 H CA 0.198 56.164 56.048 -0.136 0.000 1.173 140 H CB 0.530 30.195 29.762 -0.162 0.000 1.420 140 H HN 0.098 nan 8.280 nan 0.000 0.551 141 I N 2.172 122.731 120.570 -0.018 0.000 2.563 141 I HA 0.262 4.432 4.170 0.001 0.000 0.276 141 I C -2.664 173.553 176.117 0.167 0.000 1.074 141 I CA -2.194 59.180 61.300 0.123 0.000 1.124 141 I CB 1.771 39.819 38.000 0.079 0.000 1.225 141 I HN -0.161 nan 8.210 nan 0.000 0.482 142 P HA 0.229 nan 4.420 nan 0.000 0.272 142 P C 0.974 178.491 177.300 0.361 0.000 1.223 142 P CA 0.408 63.627 63.100 0.198 0.000 0.784 142 P CB 0.909 32.681 31.700 0.120 0.000 0.923 143 G N 0.056 109.034 108.800 0.296 0.000 2.179 143 G HA2 -0.176 3.785 3.960 0.001 0.000 0.260 143 G HA3 -0.176 3.785 3.960 0.001 0.000 0.260 143 G C -0.174 174.944 174.900 0.362 0.000 0.977 143 G CA -0.056 45.307 45.100 0.439 0.000 0.641 143 G HN 0.541 nan 8.290 nan 0.000 0.533 144 V N 1.537 121.593 119.914 0.237 0.000 2.448 144 V HA 0.637 4.757 4.120 0.001 0.000 0.295 144 V C -0.312 175.869 176.094 0.146 0.000 1.025 144 V CA -1.011 61.360 62.300 0.118 0.000 0.859 144 V CB 1.740 33.646 31.823 0.138 0.000 0.988 144 V HN 0.337 nan 8.190 nan 0.000 0.431 145 N N 4.618 123.400 118.700 0.137 0.000 2.336 145 N HA 0.689 5.430 4.740 0.001 0.000 0.290 145 N C -1.371 174.315 175.510 0.293 0.000 1.058 145 N CA -0.239 52.891 53.050 0.135 0.000 0.865 145 N CB 3.078 41.599 38.487 0.057 0.000 1.581 145 N HN 0.648 nan 8.380 nan 0.000 0.480 146 F N -0.780 119.343 119.950 0.290 0.000 2.668 146 F HA 0.771 5.298 4.527 0.001 0.000 0.309 146 F C -0.857 175.236 175.800 0.488 0.000 1.117 146 F CA -1.332 56.883 58.000 0.359 0.000 0.951 146 F CB 0.676 39.778 39.000 0.171 0.000 1.323 146 F HN 0.366 nan 8.300 nan 0.000 0.451 147 A N 1.247 124.450 122.820 0.638 0.000 2.401 147 A HA 0.635 4.956 4.320 0.001 0.000 0.259 147 A C 0.417 178.131 177.584 0.217 0.000 1.103 147 A CA 0.028 52.118 52.037 0.088 0.000 0.789 147 A CB -0.172 18.711 19.000 -0.195 0.000 1.035 147 A HN 1.449 nan 8.150 nan 0.000 0.491 148 G N 0.245 109.045 108.800 -0.001 0.000 2.444 148 G HA2 0.473 4.433 3.960 0.001 0.000 0.268 148 G HA3 0.473 4.433 3.960 0.001 0.000 0.268 148 G C -0.525 174.215 174.900 -0.266 0.000 1.203 148 G CA -0.366 44.660 45.100 -0.123 0.000 0.835 148 G HN 0.818 nan 8.290 nan 0.000 0.543 149 L N 3.602 124.740 121.223 -0.143 0.000 2.314 149 L HA 0.456 4.796 4.340 0.001 0.000 0.275 149 L C -0.001 176.808 176.870 -0.101 0.000 1.068 149 L CA -0.749 54.007 54.840 -0.141 0.000 0.894 149 L CB 0.041 42.049 42.059 -0.085 0.000 1.275 149 L HN 0.361 nan 8.230 nan 0.000 0.432 150 I N 6.105 126.495 120.570 -0.300 0.000 2.396 150 I HA 0.285 4.456 4.170 0.001 0.000 0.289 150 I C -0.117 175.867 176.117 -0.221 0.000 1.056 150 I CA -0.217 60.840 61.300 -0.405 0.000 1.365 150 I CB 0.152 37.768 38.000 -0.639 0.000 1.407 150 I HN 0.624 nan 8.210 nan 0.000 0.509 151 H N 6.456 125.337 119.070 -0.315 0.000 3.012 151 H HA 0.505 5.062 4.556 0.001 0.000 0.367 151 H C -3.192 171.934 175.328 -0.336 0.000 1.211 151 H CA -2.849 53.021 56.048 -0.297 0.000 1.139 151 H CB 1.706 31.314 29.762 -0.256 0.000 1.838 151 H HN 0.183 nan 8.280 nan 0.000 0.550 152 P HA 0.126 nan 4.420 nan 0.000 0.287 152 P C 0.997 178.075 177.300 -0.371 0.000 1.281 152 P CA 0.064 62.947 63.100 -0.362 0.000 0.781 152 P CB 1.214 32.778 31.700 -0.226 0.000 0.903 153 G N 3.476 111.875 108.800 -0.668 0.000 2.443 153 G HA2 -0.063 3.897 3.960 0.001 0.000 0.219 153 G HA3 -0.063 3.897 3.960 0.001 0.000 0.219 153 G C 0.203 174.927 174.900 -0.292 0.000 1.131 153 G CA 0.347 45.118 45.100 -0.547 0.000 0.775 153 G HN 0.497 nan 8.290 nan 0.000 0.547 154 L N -0.142 120.915 121.223 -0.277 0.000 2.476 154 L HA 0.772 5.112 4.340 0.001 0.000 0.269 154 L C -1.686 175.116 176.870 -0.114 0.000 0.965 154 L CA -0.855 53.872 54.840 -0.188 0.000 0.845 154 L CB 2.122 44.022 42.059 -0.265 0.000 1.259 154 L HN 0.078 nan 8.230 nan 0.000 0.403 155 I N 3.906 124.430 120.570 -0.077 0.000 2.787 155 I HA 0.848 5.019 4.170 0.001 0.000 0.294 155 I C -0.867 175.087 176.117 -0.272 0.000 1.365 155 I CA 0.026 61.270 61.300 -0.093 0.000 1.029 155 I CB 2.227 40.201 38.000 -0.044 0.000 1.313 155 I HN 0.680 nan 8.210 nan 0.000 0.431 156 G N 4.624 113.157 108.800 -0.446 0.000 2.313 156 G HA2 0.383 4.343 3.960 0.001 0.000 0.296 156 G HA3 0.383 4.343 3.960 0.001 0.000 0.296 156 G C -1.901 172.753 174.900 -0.409 0.000 1.356 156 G CA -0.531 44.091 45.100 -0.797 0.000 0.833 156 G HN 0.741 nan 8.290 nan 0.000 0.552 157 C N -0.335 118.778 119.300 -0.312 0.000 2.349 157 C HA 0.733 5.194 4.460 0.001 0.000 0.361 157 C C 0.899 175.996 174.990 0.178 0.000 1.189 157 C CA -0.634 58.394 59.018 0.017 0.000 2.155 157 C CB 0.645 28.421 27.740 0.059 0.000 2.336 157 C HN 0.686 nan 8.230 nan 0.000 0.540 158 L N 4.241 125.626 121.223 0.270 0.000 2.453 158 L HA 0.210 4.551 4.340 0.001 0.000 0.272 158 L C -1.734 175.201 176.870 0.108 0.000 1.182 158 L CA -0.757 54.248 54.840 0.274 0.000 0.858 158 L CB 0.160 42.348 42.059 0.216 0.000 1.120 158 L HN 0.448 nan 8.230 nan 0.000 0.474 159 P HA 0.091 nan 4.420 nan 0.000 0.274 159 P C -1.256 175.851 177.300 -0.322 0.000 1.231 159 P CA -0.605 62.184 63.100 -0.518 0.000 0.790 159 P CB 0.720 31.804 31.700 -1.028 0.000 0.951 160 D N 2.242 122.453 120.400 -0.314 0.000 2.377 160 D HA 0.118 4.758 4.640 0.001 0.000 0.245 160 D C -1.629 174.490 176.300 -0.302 0.000 1.196 160 D CA -1.935 51.951 54.000 -0.191 0.000 0.962 160 D CB -0.930 39.833 40.800 -0.062 0.000 1.127 160 D HN 0.130 nan 8.370 nan 0.000 0.471 161 P HA -0.233 nan 4.420 nan 0.000 0.215 161 P C 1.030 178.182 177.300 -0.247 0.000 1.163 161 P CA 1.715 64.681 63.100 -0.224 0.000 0.894 161 P CB 0.112 31.736 31.700 -0.127 0.000 0.791 162 K N -0.836 119.443 120.400 -0.201 0.000 2.001 162 K HA -0.143 4.178 4.320 0.001 0.000 0.214 162 K C 2.429 178.845 176.600 -0.306 0.000 1.050 162 K CA 1.483 57.656 56.287 -0.191 0.000 0.934 162 K CB -0.578 31.846 32.500 -0.126 0.000 0.718 162 K HN 0.077 nan 8.250 nan 0.000 0.443 163 M N 0.654 119.985 119.600 -0.449 0.000 2.082 163 M HA -0.196 4.284 4.480 0.001 0.000 0.258 163 M C 2.435 178.044 176.300 -1.152 0.000 1.069 163 M CA 1.353 56.186 55.300 -0.778 0.000 1.102 163 M CB -0.716 31.280 32.600 -1.006 0.000 1.336 163 M HN 0.179 nan 8.290 nan 0.000 0.404 164 L N 0.623 121.261 121.223 -0.974 0.000 2.042 164 L HA -0.109 4.232 4.340 0.001 0.000 0.210 164 L C 2.472 179.134 176.870 -0.347 0.000 1.076 164 L CA 2.212 56.604 54.840 -0.747 0.000 0.749 164 L CB -0.940 40.808 42.059 -0.518 0.000 0.893 164 L HN 0.239 nan 8.230 nan 0.000 0.432 165 A N -1.317 121.337 122.820 -0.275 0.000 1.877 165 A HA -0.194 4.127 4.320 0.001 0.000 0.216 165 A C 2.363 179.906 177.584 -0.068 0.000 1.186 165 A CA 2.016 53.976 52.037 -0.128 0.000 0.620 165 A CB -1.024 17.910 19.000 -0.110 0.000 0.822 165 A HN 0.549 nan 8.150 nan 0.000 0.443 166 S N -0.927 114.711 115.700 -0.104 0.000 2.359 166 S HA -0.203 4.267 4.470 0.001 0.000 0.224 166 S C 1.657 176.347 174.600 0.150 0.000 1.035 166 S CA 1.432 59.636 58.200 0.007 0.000 1.018 166 S CB -0.506 62.694 63.200 0.001 0.000 0.876 166 S HN 0.763 nan 8.310 nan 0.000 0.448 167 W N 2.592 123.850 121.300 -0.069 0.000 2.333 167 W HA -0.020 4.640 4.660 0.001 0.000 0.316 167 W C 2.191 178.698 176.519 -0.020 0.000 1.215 167 W CA 0.363 57.674 57.345 -0.057 0.000 1.278 167 W CB -1.688 27.718 29.460 -0.089 0.000 1.154 167 W HN 0.289 nan 8.180 nan 0.000 0.486 168 N N 0.207 119.040 118.700 0.222 0.000 2.069 168 N HA -0.201 4.539 4.740 0.001 0.000 0.191 168 N C 1.642 177.211 175.510 0.097 0.000 1.031 168 N CA 1.819 54.951 53.050 0.138 0.000 0.852 168 N CB -0.947 37.599 38.487 0.098 0.000 1.018 168 N HN 0.377 nan 8.380 nan 0.000 0.423 169 E N 1.185 121.432 120.200 0.078 0.000 2.038 169 E HA -0.219 4.131 4.350 0.001 0.000 0.195 169 E C 2.083 178.720 176.600 0.062 0.000 1.000 169 E CA 1.223 57.658 56.400 0.058 0.000 0.803 169 E CB 0.038 29.763 29.700 0.041 0.000 0.750 169 E HN 0.443 nan 8.360 nan 0.000 0.448 170 R N 0.176 120.721 120.500 0.075 0.000 2.115 170 R HA -0.099 4.242 4.340 0.001 0.000 0.230 170 R C 1.857 178.193 176.300 0.060 0.000 1.111 170 R CA 1.619 57.758 56.100 0.065 0.000 0.976 170 R CB -0.304 30.038 30.300 0.069 0.000 0.870 170 R HN 0.190 nan 8.270 nan 0.000 0.445 171 E N 0.862 121.106 120.200 0.072 0.000 2.076 171 E HA -0.089 4.262 4.350 0.001 0.000 0.190 171 E C 2.024 178.661 176.600 0.061 0.000 0.979 171 E CA 1.733 58.171 56.400 0.063 0.000 0.807 171 E CB 0.083 29.826 29.700 0.072 0.000 0.761 171 E HN 0.597 nan 8.360 nan 0.000 0.454 172 T N -1.393 113.199 114.554 0.064 0.000 2.821 172 T HA -0.081 4.270 4.350 0.001 0.000 0.267 172 T C 2.128 176.856 174.700 0.047 0.000 1.046 172 T CA 1.002 63.135 62.100 0.056 0.000 1.139 172 T CB -0.767 68.133 68.868 0.055 0.000 0.871 172 T HN 0.192 nan 8.240 nan 0.000 0.454 173 G N 1.628 110.456 108.800 0.046 0.000 2.469 173 G HA2 -0.159 3.802 3.960 0.001 0.000 0.219 173 G HA3 -0.159 3.802 3.960 0.001 0.000 0.219 173 G C 1.462 176.384 174.900 0.038 0.000 1.150 173 G CA 1.102 46.226 45.100 0.039 0.000 0.763 173 G HN 0.508 nan 8.290 nan 0.000 0.561 174 L N 0.427 121.675 121.223 0.041 0.000 2.109 174 L HA 0.204 4.545 4.340 0.001 0.000 0.207 174 L C 2.632 179.526 176.870 0.041 0.000 1.086 174 L CA 1.098 55.962 54.840 0.040 0.000 0.760 174 L CB -0.230 41.853 42.059 0.040 0.000 0.910 174 L HN 0.256 nan 8.230 nan 0.000 0.437 175 I N -0.149 120.448 120.570 0.044 0.000 2.286 175 I HA -0.292 3.878 4.170 0.001 0.000 0.248 175 I C 2.613 178.753 176.117 0.038 0.000 1.115 175 I CA 1.130 62.456 61.300 0.044 0.000 1.392 175 I CB -0.705 37.323 38.000 0.046 0.000 1.065 175 I HN 0.350 nan 8.210 nan 0.000 0.418 176 A N 0.835 123.677 122.820 0.036 0.000 1.986 176 A HA -0.267 4.053 4.320 0.001 0.000 0.220 176 A C 2.407 180.009 177.584 0.030 0.000 1.171 176 A CA 2.478 54.534 52.037 0.032 0.000 0.640 176 A CB -1.245 17.773 19.000 0.030 0.000 0.811 176 A HN 0.559 nan 8.150 nan 0.000 0.451 177 T N -3.970 110.603 114.554 0.031 0.000 3.035 177 T HA 0.022 4.373 4.350 0.001 0.000 0.268 177 T C 0.408 175.126 174.700 0.030 0.000 1.109 177 T CA 1.290 63.408 62.100 0.030 0.000 1.119 177 T CB 0.003 68.890 68.868 0.031 0.000 0.900 177 T HN 0.300 nan 8.240 nan 0.000 0.503 178 D N 0.700 121.120 120.400 0.033 0.000 3.250 178 D HA 0.262 4.903 4.640 0.001 0.000 0.252 178 D C -2.627 173.694 176.300 0.035 0.000 1.342 178 D CA -1.393 52.627 54.000 0.033 0.000 0.807 178 D CB 1.167 41.988 40.800 0.036 0.000 1.449 178 D HN 0.028 nan 8.370 nan 0.000 0.610 179 P HA 0.092 nan 4.420 nan 0.000 0.225 179 P C 0.412 177.731 177.300 0.032 0.000 1.156 179 P CA 0.637 63.756 63.100 0.032 0.000 0.787 179 P CB 0.511 32.228 31.700 0.029 0.000 0.802 180 D N -1.533 118.885 120.400 0.030 0.000 2.340 180 D HA 0.042 4.682 4.640 0.001 0.000 0.217 180 D C 0.662 176.983 176.300 0.034 0.000 1.081 180 D CA 0.008 54.026 54.000 0.030 0.000 0.842 180 D CB -0.335 40.480 40.800 0.025 0.000 0.934 180 D HN 0.047 nan 8.370 nan 0.000 0.511 181 R N 1.173 121.696 120.500 0.038 0.000 2.522 181 R HA 0.201 4.542 4.340 0.001 0.000 0.284 181 R C -0.393 175.937 176.300 0.050 0.000 1.032 181 R CA 0.205 56.331 56.100 0.044 0.000 1.049 181 R CB 0.248 30.576 30.300 0.047 0.000 0.956 181 R HN -0.014 nan 8.270 nan 0.000 0.422 182 I N 7.657 128.259 120.570 0.053 0.000 2.382 182 I HA 0.299 4.470 4.170 0.001 0.000 0.285 182 I C -1.917 174.246 176.117 0.077 0.000 1.007 182 I CA -2.317 59.020 61.300 0.062 0.000 1.142 182 I CB 1.686 39.719 38.000 0.055 0.000 1.289 182 I HN 0.522 nan 8.210 nan 0.000 0.453 183 P HA 0.277 nan 4.420 nan 0.000 0.276 183 P C 0.276 177.632 177.300 0.093 0.000 1.252 183 P CA -0.318 62.846 63.100 0.107 0.000 0.802 183 P CB 0.602 32.397 31.700 0.159 0.000 1.035 184 G N 0.011 108.864 108.800 0.089 0.000 2.636 184 G HA2 0.172 4.133 3.960 0.001 0.000 0.246 184 G HA3 0.172 4.133 3.960 0.001 0.000 0.246 184 G C 0.735 175.685 174.900 0.085 0.000 1.216 184 G CA -0.544 44.603 45.100 0.077 0.000 0.854 184 G HN 0.467 nan 8.290 nan 0.000 0.572 185 L N 0.168 121.434 121.223 0.071 0.000 2.270 185 L HA 0.320 4.660 4.340 0.001 0.000 0.210 185 L C 1.467 178.378 176.870 0.069 0.000 1.104 185 L CA 1.036 55.915 54.840 0.066 0.000 0.804 185 L CB -0.360 41.732 42.059 0.055 0.000 0.937 185 L HN 0.640 nan 8.230 nan 0.000 0.450 186 A N -0.943 121.921 122.820 0.073 0.000 2.568 186 A HA 0.606 4.927 4.320 0.001 0.000 0.291 186 A C -1.377 176.257 177.584 0.084 0.000 1.159 186 A CA -0.691 51.393 52.037 0.078 0.000 0.679 186 A CB 1.189 20.227 19.000 0.064 0.000 1.285 186 A HN 0.036 nan 8.150 nan 0.000 0.428 187 N N 1.515 120.269 118.700 0.090 0.000 2.399 187 N HA 0.531 5.272 4.740 0.001 0.000 0.280 187 N C -2.901 172.658 175.510 0.082 0.000 1.008 187 N CA -0.900 52.199 53.050 0.082 0.000 0.894 187 N CB 2.171 40.711 38.487 0.088 0.000 1.273 187 N HN 0.489 nan 8.380 nan 0.000 0.486 188 P HA 0.390 nan 4.420 nan 0.000 0.276 188 P C -2.684 174.665 177.300 0.083 0.000 1.261 188 P CA -1.309 61.837 63.100 0.076 0.000 0.800 188 P CB -0.311 31.425 31.700 0.061 0.000 1.066 189 P HA 0.068 nan 4.420 nan 0.000 0.266 189 P C -0.153 177.191 177.300 0.073 0.000 1.193 189 P CA 0.673 63.832 63.100 0.098 0.000 0.770 189 P CB 0.095 31.858 31.700 0.106 0.000 0.836 190 N N 1.304 120.045 118.700 0.069 0.000 2.599 190 N HA 0.302 5.043 4.740 0.001 0.000 0.283 190 N C 0.039 175.580 175.510 0.050 0.000 1.160 190 N CA -0.436 52.644 53.050 0.049 0.000 0.869 190 N CB 1.134 39.643 38.487 0.036 0.000 1.448 190 N HN 0.197 nan 8.380 nan 0.000 0.535 191 A N 2.246 125.092 122.820 0.043 0.000 2.067 191 A HA 0.017 4.338 4.320 0.001 0.000 0.217 191 A C 1.689 179.290 177.584 0.028 0.000 1.156 191 A CA 1.504 53.565 52.037 0.040 0.000 0.683 191 A CB -0.396 18.622 19.000 0.030 0.000 0.808 191 A HN 0.660 nan 8.150 nan 0.000 0.455 192 T N 0.635 115.197 114.554 0.015 0.000 2.665 192 T HA -0.150 4.201 4.350 0.001 0.000 0.268 192 T C 1.759 176.451 174.700 -0.012 0.000 1.035 192 T CA 2.199 64.294 62.100 -0.007 0.000 1.151 192 T CB -0.480 68.382 68.868 -0.010 0.000 0.862 192 T HN 0.739 nan 8.240 nan 0.000 0.438 193 T N -0.747 113.827 114.554 0.033 0.000 3.176 193 T HA 0.657 5.007 4.350 0.001 0.000 0.263 193 T C 0.373 175.215 174.700 0.237 0.000 1.021 193 T CA -0.230 61.931 62.100 0.101 0.000 0.905 193 T CB 0.068 68.995 68.868 0.099 0.000 1.057 193 T HN 0.341 nan 8.240 nan 0.000 0.558 194 A N 2.165 125.089 122.820 0.173 0.000 2.409 194 A HA 0.434 4.754 4.320 0.001 0.000 0.267 194 A C -0.205 177.597 177.584 0.363 0.000 1.127 194 A CA -0.334 51.832 52.037 0.215 0.000 0.795 194 A CB -0.138 18.939 19.000 0.129 0.000 1.061 194 A HN 0.575 nan 8.150 nan 0.000 0.502 195 H N 4.097 123.343 119.070 0.294 0.000 2.581 195 H HA 0.414 4.971 4.556 0.001 0.000 0.308 195 H C -0.216 175.211 175.328 0.165 0.000 1.040 195 H CA -1.320 54.900 56.048 0.287 0.000 1.231 195 H CB 0.944 30.838 29.762 0.219 0.000 1.396 195 H HN 0.529 nan 8.280 nan 0.000 0.467 196 M N 4.394 124.272 119.600 0.465 0.000 2.655 196 M HA 0.200 4.681 4.480 0.001 0.000 0.311 196 M C 1.284 177.693 176.300 0.182 0.000 1.229 196 M CA 0.406 55.837 55.300 0.217 0.000 0.972 196 M CB -0.576 32.077 32.600 0.089 0.000 1.366 196 M HN 0.899 nan 8.290 nan 0.000 0.500 197 G N 1.984 110.967 108.800 0.305 0.000 2.536 197 G HA2 -0.318 3.642 3.960 0.001 0.000 0.280 197 G HA3 -0.318 3.642 3.960 0.001 0.000 0.280 197 G C 0.318 175.340 174.900 0.203 0.000 1.152 197 G CA 0.097 45.304 45.100 0.180 0.000 0.970 197 G HN 0.517 nan 8.290 nan 0.000 0.549 198 Q N 0.517 120.376 119.800 0.098 0.000 2.280 198 Q HA 0.411 4.752 4.340 0.001 0.000 0.202 198 Q C 1.197 177.228 176.000 0.053 0.000 0.903 198 Q CA -0.209 55.640 55.803 0.077 0.000 0.948 198 Q CB 0.229 29.002 28.738 0.059 0.000 1.058 198 Q HN 0.534 nan 8.270 nan 0.000 0.493 199 M N 1.234 120.862 119.600 0.046 0.000 2.240 199 M HA 0.103 4.583 4.480 0.001 0.000 0.333 199 M C -0.044 176.267 176.300 0.020 0.000 1.110 199 M CA 0.567 55.878 55.300 0.018 0.000 1.173 199 M CB 0.735 33.327 32.600 -0.013 0.000 1.458 199 M HN 0.008 nan 8.290 nan 0.000 0.458 200 Q N 1.034 120.838 119.800 0.008 0.000 2.347 200 Q HA 0.471 4.812 4.340 0.001 0.000 0.271 200 Q C 0.475 176.475 176.000 -0.000 0.000 1.064 200 Q CA 0.019 55.826 55.803 0.007 0.000 0.800 200 Q CB 1.933 30.677 28.738 0.010 0.000 1.304 200 Q HN 0.994 nan 8.270 nan 0.000 0.438 201 G N 2.812 111.611 108.800 -0.002 0.000 2.698 201 G HA2 -0.432 3.528 3.960 0.001 0.000 0.337 201 G HA3 -0.432 3.528 3.960 0.001 0.000 0.337 201 G C 0.940 175.837 174.900 -0.006 0.000 1.196 201 G CA 0.917 46.014 45.100 -0.005 0.000 0.965 201 G HN 0.637 nan 8.290 nan 0.000 0.550 202 E N 1.400 121.598 120.200 -0.004 0.000 2.021 202 E HA 0.100 4.451 4.350 0.001 0.000 0.189 202 E C 3.081 179.677 176.600 -0.006 0.000 0.980 202 E CA 1.636 58.034 56.400 -0.003 0.000 0.803 202 E CB -0.575 29.125 29.700 0.000 0.000 0.766 202 E HN 0.853 nan 8.360 nan 0.000 0.449 203 A N 2.387 125.203 122.820 -0.006 0.000 1.986 203 A HA -0.220 4.100 4.320 0.001 0.000 0.220 203 A C 2.274 179.836 177.584 -0.037 0.000 1.171 203 A CA 1.842 53.871 52.037 -0.013 0.000 0.640 203 A CB -0.637 18.358 19.000 -0.008 0.000 0.811 203 A HN 0.176 nan 8.150 nan 0.000 0.451 204 R N -0.317 120.163 120.500 -0.033 0.000 2.075 204 R HA -0.112 4.229 4.340 0.001 0.000 0.226 204 R C 1.130 177.410 176.300 -0.035 0.000 1.114 204 R CA 1.725 57.798 56.100 -0.044 0.000 0.972 204 R CB -0.617 29.672 30.300 -0.018 0.000 0.869 204 R HN 0.381 nan 8.270 nan 0.000 0.437 205 D N 0.945 121.335 120.400 -0.017 0.000 2.182 205 D HA -0.157 4.483 4.640 0.001 0.000 0.201 205 D C 1.685 177.984 176.300 -0.002 0.000 0.986 205 D CA 1.135 55.131 54.000 -0.007 0.000 0.847 205 D CB 0.037 40.834 40.800 -0.004 0.000 0.942 205 D HN 0.065 nan 8.370 nan 0.000 0.467 206 K N 0.969 121.365 120.400 -0.006 0.000 1.991 206 K HA 0.079 4.400 4.320 0.001 0.000 0.207 206 K C 1.870 178.474 176.600 0.007 0.000 1.045 206 K CA 1.476 57.768 56.287 0.009 0.000 0.937 206 K CB -0.896 31.614 32.500 0.017 0.000 0.720 206 K HN -0.012 nan 8.250 nan 0.000 0.438 207 A N 0.763 123.537 122.820 -0.077 0.000 1.927 207 A HA -0.180 4.140 4.320 0.001 0.000 0.220 207 A C 2.345 179.888 177.584 -0.069 0.000 1.185 207 A CA 2.597 54.484 52.037 -0.250 0.000 0.639 207 A CB -1.121 17.473 19.000 -0.677 0.000 0.820 207 A HN 0.430 nan 8.150 nan 0.000 0.451 208 A N -0.760 122.043 122.820 -0.029 0.000 2.015 208 A HA 0.253 4.573 4.320 0.001 0.000 0.219 208 A C 2.324 179.946 177.584 0.063 0.000 1.163 208 A CA 1.788 53.845 52.037 0.034 0.000 0.646 208 A CB -0.664 18.356 19.000 0.032 0.000 0.806 208 A HN 1.072 nan 8.150 nan 0.000 0.448 209 A N 0.280 123.134 122.820 0.057 0.000 2.072 209 A HA 0.039 4.360 4.320 0.001 0.000 0.216 209 A C 1.674 179.311 177.584 0.088 0.000 1.156 209 A CA 1.226 53.300 52.037 0.063 0.000 0.701 209 A CB -0.255 18.773 19.000 0.046 0.000 0.816 209 A HN 0.732 nan 8.150 nan 0.000 0.458 210 E N -0.759 119.516 120.200 0.125 0.000 2.538 210 E HA 0.285 4.636 4.350 0.001 0.000 0.207 210 E C 0.727 177.454 176.600 0.211 0.000 1.002 210 E CA 0.025 56.515 56.400 0.150 0.000 0.952 210 E CB 0.029 29.814 29.700 0.140 0.000 1.031 210 E HN 0.269 nan 8.360 nan 0.000 0.476 211 G N 1.381 110.328 108.800 0.245 0.000 2.364 211 G HA2 0.433 4.393 3.960 0.001 0.000 0.267 211 G HA3 0.433 4.393 3.960 0.001 0.000 0.267 211 G C 0.006 175.050 174.900 0.241 0.000 1.233 211 G CA -0.129 45.146 45.100 0.291 0.000 0.885 211 G HN 0.325 nan 8.290 nan 0.000 0.490 212 A N 3.879 126.881 122.820 0.304 0.000 2.425 212 A HA 0.502 4.823 4.320 0.001 0.000 0.249 212 A C 0.881 178.650 177.584 0.308 0.000 1.084 212 A CA -0.502 51.733 52.037 0.331 0.000 0.781 212 A CB 0.385 19.682 19.000 0.495 0.000 1.019 212 A HN 0.659 nan 8.150 nan 0.000 0.490 213 R N 1.237 121.877 120.500 0.233 0.000 2.679 213 R HA 0.101 4.442 4.340 0.001 0.000 0.268 213 R C 1.336 177.819 176.300 0.304 0.000 1.044 213 R CA 0.782 57.000 56.100 0.198 0.000 1.105 213 R CB -0.181 30.206 30.300 0.146 0.000 0.989 213 R HN 0.884 nan 8.270 nan 0.000 0.447 214 T N -2.630 112.095 114.554 0.284 0.000 3.129 214 T HA 0.033 4.383 4.350 0.001 0.000 0.251 214 T C 1.704 176.661 174.700 0.429 0.000 1.117 214 T CA -0.023 62.331 62.100 0.424 0.000 1.034 214 T CB 0.045 69.058 68.868 0.241 0.000 0.968 214 T HN 0.207 nan 8.240 nan 0.000 0.526 215 V N 2.216 122.353 119.914 0.372 0.000 2.343 215 V HA 0.055 4.175 4.120 0.001 0.000 0.247 215 V C -1.280 174.994 176.094 0.298 0.000 1.051 215 V CA 1.143 63.692 62.300 0.415 0.000 1.036 215 V CB -1.161 30.855 31.823 0.322 0.000 0.654 215 V HN 0.554 nan 8.190 nan 0.000 0.451 216 P HA 0.373 nan 4.420 nan 0.000 0.292 216 P C -2.893 174.398 177.300 -0.014 0.000 1.300 216 P CA -2.455 60.683 63.100 0.063 0.000 0.900 216 P CB 1.420 33.118 31.700 -0.003 0.000 1.139 217 P HA 0.249 nan 4.420 nan 0.000 0.271 217 P C -0.251 176.954 177.300 -0.158 0.000 1.218 217 P CA 0.185 63.240 63.100 -0.074 0.000 0.780 217 P CB 1.229 32.894 31.700 -0.057 0.000 0.901 218 R N 0.758 121.161 120.500 -0.161 0.000 2.962 218 R HA 0.220 4.560 4.340 0.001 0.000 0.256 218 R C 1.263 177.559 176.300 -0.008 0.000 1.199 218 R CA -0.718 55.213 56.100 -0.283 0.000 1.012 218 R CB 0.163 29.874 30.300 -0.982 0.000 1.289 218 R HN 0.194 nan 8.270 nan 0.000 0.462 219 E N 0.806 121.033 120.200 0.045 0.000 2.171 219 E HA -0.234 4.117 4.350 0.001 0.000 0.197 219 E C 1.540 178.344 176.600 0.340 0.000 0.997 219 E CA 2.077 58.595 56.400 0.197 0.000 0.810 219 E CB -0.353 29.494 29.700 0.244 0.000 0.738 219 E HN 0.603 nan 8.360 nan 0.000 0.467 220 H N -2.585 116.580 119.070 0.157 0.000 2.529 220 H HA 0.269 4.826 4.556 0.001 0.000 0.277 220 H C 1.278 176.709 175.328 0.172 0.000 0.999 220 H CA 0.127 56.332 56.048 0.261 0.000 1.256 220 H CB 0.328 30.169 29.762 0.132 0.000 1.402 220 H HN 0.176 nan 8.280 nan 0.000 0.566 221 G N -0.105 108.678 108.800 -0.028 0.000 2.952 221 G HA2 0.098 4.059 3.960 0.001 0.000 0.226 221 G HA3 0.098 4.059 3.960 0.001 0.000 0.226 221 G C 0.690 175.346 174.900 -0.407 0.000 1.462 221 G CA 0.228 45.244 45.100 -0.140 0.000 1.157 221 G HN 1.358 nan 8.290 nan 0.000 0.544 222 G N 0.430 108.875 108.800 -0.593 0.000 2.498 222 G HA2 -0.000 3.960 3.960 0.001 0.000 0.251 222 G HA3 -0.000 3.960 3.960 0.001 0.000 0.251 222 G C 0.116 174.956 174.900 -0.100 0.000 1.170 222 G CA 0.926 45.816 45.100 -0.349 0.000 0.944 222 G HN 2.113 nan 8.290 nan 0.000 0.567 223 N N 1.158 119.846 118.700 -0.021 0.000 2.895 223 N HA 0.353 5.094 4.740 0.001 0.000 0.277 223 N C 1.265 176.745 175.510 -0.050 0.000 1.185 223 N CA 0.578 53.587 53.050 -0.068 0.000 1.106 223 N CB -0.694 37.764 38.487 -0.048 0.000 1.422 223 N HN 0.630 nan 8.380 nan 0.000 0.521 224 C N 0.086 119.342 119.300 -0.074 0.000 2.512 224 C HA 0.087 4.548 4.460 0.001 0.000 0.276 224 C C 0.448 175.401 174.990 -0.061 0.000 1.368 224 C CA -0.279 58.698 59.018 -0.068 0.000 1.755 224 C CB -0.658 27.033 27.740 -0.081 0.000 2.008 224 C HN 0.645 nan 8.230 nan 0.000 0.511 225 D N 0.590 120.958 120.400 -0.053 0.000 2.708 225 D HA -0.163 4.477 4.640 0.001 0.000 0.236 225 D C -0.287 175.979 176.300 -0.056 0.000 1.146 225 D CA 0.722 54.731 54.000 0.015 0.000 0.662 225 D CB -1.275 39.568 40.800 0.072 0.000 1.059 225 D HN 0.510 nan 8.370 nan 0.000 0.428 226 I N 1.011 121.502 120.570 -0.132 0.000 2.347 226 I HA -0.019 4.152 4.170 0.001 0.000 0.294 226 I C 2.033 177.915 176.117 -0.392 0.000 1.090 226 I CA -0.215 60.958 61.300 -0.212 0.000 1.314 226 I CB 0.699 38.580 38.000 -0.198 0.000 1.423 226 I HN 0.008 nan 8.210 nan 0.000 0.503 227 K N 4.301 124.390 120.400 -0.518 0.000 2.211 227 K HA -0.158 4.162 4.320 0.001 0.000 0.204 227 K C 0.461 176.662 176.600 -0.665 0.000 1.047 227 K CA 1.396 57.072 56.287 -1.018 0.000 0.935 227 K CB 0.072 32.208 32.500 -0.607 0.000 0.728 227 K HN 0.539 nan 8.250 nan 0.000 0.452 228 D N 0.960 121.154 120.400 -0.343 0.000 2.340 228 D HA -0.002 4.639 4.640 0.001 0.000 0.220 228 D C 0.538 176.764 176.300 -0.123 0.000 1.039 228 D CA 0.226 54.134 54.000 -0.153 0.000 0.866 228 D CB 0.259 41.047 40.800 -0.020 0.000 0.913 228 D HN 0.219 nan 8.370 nan 0.000 0.523 229 L N 2.376 123.354 121.223 -0.410 0.000 2.533 229 L HA 0.056 4.397 4.340 0.001 0.000 0.239 229 L C 0.442 177.120 176.870 -0.319 0.000 1.376 229 L CA -0.136 54.310 54.840 -0.656 0.000 1.240 229 L CB -0.410 41.137 42.059 -0.853 0.000 1.487 229 L HN -0.082 nan 8.230 nan 0.000 0.419 230 S N 1.451 117.028 115.700 -0.206 0.000 2.767 230 S HA 0.534 5.004 4.470 0.001 0.000 0.300 230 S C -0.004 174.500 174.600 -0.161 0.000 1.123 230 S CA -1.043 57.068 58.200 -0.149 0.000 0.992 230 S CB 1.182 64.295 63.200 -0.144 0.000 1.138 230 S HN 0.594 nan 8.310 nan 0.000 0.550 231 R N 0.059 120.449 120.500 -0.183 0.000 2.480 231 R HA 0.466 4.807 4.340 0.001 0.000 0.303 231 R C 1.051 177.258 176.300 -0.155 0.000 0.985 231 R CA 0.351 56.338 56.100 -0.188 0.000 1.051 231 R CB -0.842 29.321 30.300 -0.228 0.000 0.935 231 R HN 1.418 nan 8.270 nan 0.000 0.410 232 G N 1.725 110.441 108.800 -0.140 0.000 2.284 232 G HA2 -0.243 3.717 3.960 0.001 0.000 0.201 232 G HA3 -0.243 3.717 3.960 0.001 0.000 0.201 232 G C -0.005 174.834 174.900 -0.102 0.000 0.998 232 G CA -0.064 44.965 45.100 -0.118 0.000 0.651 232 G HN 0.621 nan 8.290 nan 0.000 0.489 233 S N 0.195 115.833 115.700 -0.103 0.000 2.603 233 S HA 0.614 5.085 4.470 0.001 0.000 0.268 233 S C 0.372 174.907 174.600 -0.108 0.000 1.317 233 S CA -0.100 58.059 58.200 -0.068 0.000 1.012 233 S CB 1.455 64.612 63.200 -0.072 0.000 0.926 233 S HN 0.621 nan 8.310 nan 0.000 0.539 234 R N 1.323 121.769 120.500 -0.089 0.000 2.439 234 R HA 0.633 4.973 4.340 0.001 0.000 0.310 234 R C -1.475 174.662 176.300 -0.272 0.000 0.955 234 R CA -0.425 55.537 56.100 -0.230 0.000 0.853 234 R CB 1.158 31.310 30.300 -0.247 0.000 1.171 234 R HN 0.453 nan 8.270 nan 0.000 0.449 235 V N 5.664 125.316 119.914 -0.437 0.000 2.667 235 V HA 0.602 4.723 4.120 0.001 0.000 0.308 235 V C -1.470 174.172 176.094 -0.753 0.000 1.048 235 V CA -0.639 61.366 62.300 -0.491 0.000 0.928 235 V CB 1.568 33.001 31.823 -0.650 0.000 1.004 235 V HN 0.712 nan 8.190 nan 0.000 0.444 236 F N 6.319 126.017 119.950 -0.420 0.000 2.382 236 F HA 0.570 5.097 4.527 0.001 0.000 0.361 236 F C -0.330 175.277 175.800 -0.322 0.000 1.109 236 F CA -0.513 57.316 58.000 -0.284 0.000 1.031 236 F CB 1.080 39.965 39.000 -0.191 0.000 1.234 236 F HN 0.298 nan 8.300 nan 0.000 0.445 237 F N 4.548 124.550 119.950 0.087 0.000 2.421 237 F HA 0.469 4.997 4.527 0.001 0.000 0.337 237 F C -1.948 173.857 175.800 0.008 0.000 1.105 237 F CA -2.557 55.468 58.000 0.041 0.000 1.049 237 F CB 1.246 40.249 39.000 0.005 0.000 1.139 237 F HN 0.226 nan 8.300 nan 0.000 0.479 238 P HA 0.047 nan 4.420 nan 0.000 0.268 238 P C -0.786 176.333 177.300 -0.301 0.000 1.204 238 P CA 0.054 63.086 63.100 -0.113 0.000 0.768 238 P CB 1.199 32.793 31.700 -0.178 0.000 0.842 239 V N 4.637 124.339 119.914 -0.353 0.000 2.435 239 V HA 0.183 4.303 4.120 0.001 0.000 0.290 239 V C 0.548 176.388 176.094 -0.423 0.000 1.030 239 V CA 0.024 62.170 62.300 -0.256 0.000 0.881 239 V CB 0.786 32.571 31.823 -0.062 0.000 0.983 239 V HN 0.510 nan 8.190 nan 0.000 0.445 240 Y N 3.484 123.809 120.300 0.042 0.000 2.558 240 Y HA 0.340 4.891 4.550 0.001 0.000 0.273 240 Y C 0.771 176.674 175.900 0.006 0.000 1.100 240 Y CA 0.114 58.221 58.100 0.011 0.000 1.276 240 Y CB 0.808 39.252 38.460 -0.026 0.000 1.196 240 Y HN 0.504 nan 8.280 nan 0.000 0.527 241 V N -2.904 117.103 119.914 0.154 0.000 3.113 241 V HA 0.453 4.574 4.120 0.001 0.000 0.316 241 V C -0.571 175.579 176.094 0.094 0.000 1.125 241 V CA -1.343 61.020 62.300 0.105 0.000 1.026 241 V CB 1.808 33.688 31.823 0.095 0.000 1.080 241 V HN -0.101 nan 8.190 nan 0.000 0.444 242 D N 1.383 121.846 120.400 0.104 0.000 2.458 242 D HA 0.383 5.024 4.640 0.001 0.000 0.243 242 D C 1.277 177.681 176.300 0.173 0.000 1.146 242 D CA 1.865 55.948 54.000 0.137 0.000 0.877 242 D CB 1.199 42.089 40.800 0.150 0.000 1.176 242 D HN 1.503 nan 8.370 nan 0.000 0.461 243 G N 2.185 111.100 108.800 0.191 0.000 2.205 243 G HA2 -0.266 3.694 3.960 0.001 0.000 0.261 243 G HA3 -0.266 3.694 3.960 0.001 0.000 0.261 243 G C 0.977 175.855 174.900 -0.037 0.000 0.980 243 G CA 0.729 45.902 45.100 0.122 0.000 0.632 243 G HN 1.301 nan 8.290 nan 0.000 0.533 244 A N -1.094 121.739 122.820 0.021 0.000 1.345 244 A HA 0.363 4.683 4.320 0.001 0.000 0.221 244 A C 2.173 179.766 177.584 0.016 0.000 0.422 244 A CA 2.379 54.431 52.037 0.024 0.000 1.098 244 A CB -1.704 17.310 19.000 0.022 0.000 1.468 244 A HN 2.857 nan 8.150 nan 0.000 0.722 245 G N -1.660 107.104 108.800 -0.060 0.000 2.546 245 G HA2 0.193 4.153 3.960 0.001 0.000 0.285 245 G HA3 0.193 4.153 3.960 0.001 0.000 0.285 245 G C -0.282 174.646 174.900 0.046 0.000 1.105 245 G CA 0.631 45.705 45.100 -0.044 0.000 1.189 245 G HN 2.147 nan 8.290 nan 0.000 0.534 246 L N 1.366 122.589 121.223 0.001 0.000 2.319 246 L HA 0.767 5.108 4.340 0.001 0.000 0.280 246 L C 0.371 177.285 176.870 0.074 0.000 1.099 246 L CA 0.104 54.946 54.840 0.004 0.000 0.828 246 L CB 1.313 43.357 42.059 -0.025 0.000 1.150 246 L HN 0.297 nan 8.230 nan 0.000 0.442 247 S N 3.327 119.116 115.700 0.148 0.000 2.638 247 S HA 0.859 5.329 4.470 0.001 0.000 0.302 247 S C -1.244 173.393 174.600 0.062 0.000 1.096 247 S CA -0.604 57.681 58.200 0.142 0.000 0.953 247 S CB 2.191 65.522 63.200 0.219 0.000 1.107 247 S HN 0.625 nan 8.310 nan 0.000 0.503 248 V N 0.436 120.351 119.914 0.002 0.000 3.048 248 V HA 0.909 5.030 4.120 0.001 0.000 0.303 248 V C -0.256 175.805 176.094 -0.054 0.000 1.214 248 V CA 0.423 62.705 62.300 -0.030 0.000 0.984 248 V CB 1.625 33.436 31.823 -0.021 0.000 1.054 248 V HN 1.161 nan 8.190 nan 0.000 0.430 249 G N 3.160 111.910 108.800 -0.082 0.000 2.494 249 G HA2 0.490 4.451 3.960 0.001 0.000 0.308 249 G HA3 0.490 4.451 3.960 0.001 0.000 0.308 249 G C -0.430 174.403 174.900 -0.112 0.000 1.263 249 G CA 0.613 45.681 45.100 -0.054 0.000 0.840 249 G HN 1.533 nan 8.290 nan 0.000 0.479 250 D N -0.818 119.568 120.400 -0.024 0.000 2.746 250 D HA -0.151 4.489 4.640 0.001 0.000 0.236 250 D C 0.278 176.349 176.300 -0.381 0.000 1.129 250 D CA 0.574 54.516 54.000 -0.096 0.000 0.691 250 D CB -1.457 39.237 40.800 -0.175 0.000 1.077 250 D HN 0.493 nan 8.370 nan 0.000 0.432 251 L N 0.984 122.048 121.223 -0.265 0.000 2.416 251 L HA 0.267 4.607 4.340 0.001 0.000 0.272 251 L C 0.969 177.636 176.870 -0.338 0.000 1.161 251 L CA 0.196 54.810 54.840 -0.376 0.000 0.845 251 L CB 0.603 42.501 42.059 -0.269 0.000 1.119 251 L HN 0.241 nan 8.230 nan 0.000 0.464 252 H N 1.854 120.589 119.070 -0.559 0.000 2.495 252 H HA 0.117 4.674 4.556 0.001 0.000 0.348 252 H C -0.001 175.026 175.328 -0.501 0.000 1.113 252 H CA -0.733 54.966 56.048 -0.581 0.000 1.195 252 H CB 2.172 31.401 29.762 -0.887 0.000 1.521 252 H HN 0.541 nan 8.280 nan 0.000 0.509 253 F N 1.157 120.907 119.950 -0.334 0.000 2.367 253 F HA 0.073 4.601 4.527 0.001 0.000 0.298 253 F C 0.647 176.319 175.800 -0.214 0.000 1.094 253 F CA 0.723 58.480 58.000 -0.405 0.000 1.409 253 F CB 0.645 39.285 39.000 -0.600 0.000 1.064 253 F HN 0.367 nan 8.300 nan 0.000 0.528 254 S N -0.897 114.816 115.700 0.022 0.000 2.611 254 S HA 0.451 4.921 4.470 0.001 0.000 0.268 254 S C -1.680 172.945 174.600 0.041 0.000 1.156 254 S CA -0.618 57.641 58.200 0.099 0.000 0.817 254 S CB 1.465 64.830 63.200 0.275 0.000 1.122 254 S HN 0.248 nan 8.310 nan 0.000 0.466 255 Q N 0.500 120.329 119.800 0.049 0.000 2.594 255 Q HA 0.508 4.848 4.340 0.001 0.000 0.278 255 Q C -0.988 174.954 176.000 -0.097 0.000 0.961 255 Q CA -0.646 55.125 55.803 -0.053 0.000 0.844 255 Q CB 1.229 30.004 28.738 0.061 0.000 1.475 255 Q HN 0.936 nan 8.270 nan 0.000 0.389 256 G N 1.305 110.039 108.800 -0.111 0.000 2.462 256 G HA2 0.352 4.313 3.960 0.001 0.000 0.319 256 G HA3 0.352 4.313 3.960 0.001 0.000 0.319 256 G C -0.706 174.144 174.900 -0.084 0.000 1.171 256 G CA -0.328 44.717 45.100 -0.091 0.000 0.920 256 G HN 0.586 nan 8.290 nan 0.000 0.499 257 D N -0.468 119.883 120.400 -0.081 0.000 2.458 257 D HA 0.390 5.031 4.640 0.001 0.000 0.243 257 D C 1.385 177.650 176.300 -0.059 0.000 1.146 257 D CA 1.745 55.670 54.000 -0.124 0.000 0.877 257 D CB 1.148 41.833 40.800 -0.191 0.000 1.176 257 D HN 0.819 nan 8.370 nan 0.000 0.461 258 G N 2.801 111.517 108.800 -0.140 0.000 2.284 258 G HA2 -0.348 3.613 3.960 0.001 0.000 0.230 258 G HA3 -0.348 3.613 3.960 0.001 0.000 0.230 258 G C 0.469 175.296 174.900 -0.122 0.000 1.021 258 G CA 0.299 45.308 45.100 -0.151 0.000 0.619 258 G HN 0.716 nan 8.290 nan 0.000 0.510 259 E N 0.289 120.445 120.200 -0.074 0.000 2.228 259 E HA -0.289 4.062 4.350 0.001 0.000 0.213 259 E C 1.646 178.239 176.600 -0.012 0.000 1.282 259 E CA 0.679 57.046 56.400 -0.055 0.000 0.707 259 E CB -1.387 28.291 29.700 -0.036 0.000 1.150 259 E HN 1.315 nan 8.360 nan 0.000 0.362 260 I N -2.475 118.098 120.570 0.006 0.000 2.335 260 I HA -0.220 3.951 4.170 0.001 0.000 0.251 260 I C 2.074 178.335 176.117 0.240 0.000 1.129 260 I CA 1.697 63.065 61.300 0.114 0.000 1.402 260 I CB -0.735 37.400 38.000 0.224 0.000 1.069 260 I HN 0.246 nan 8.210 nan 0.000 0.424 261 T N -2.388 112.188 114.554 0.037 0.000 3.113 261 T HA -0.083 4.268 4.350 0.001 0.000 0.263 261 T C 1.274 176.059 174.700 0.142 0.000 1.143 261 T CA 0.647 62.676 62.100 -0.118 0.000 1.090 261 T CB -0.417 68.308 68.868 -0.240 0.000 0.922 261 T HN 0.506 nan 8.240 nan 0.000 0.521 262 F N -0.046 119.906 119.950 0.004 0.000 2.583 262 F HA -0.334 4.194 4.527 0.001 0.000 0.659 262 F C 1.061 176.830 175.800 -0.052 0.000 0.489 262 F CA 0.945 58.987 58.000 0.070 0.000 0.707 262 F CB -1.598 37.576 39.000 0.290 0.000 1.607 262 F HN 0.422 nan 8.300 nan 0.000 0.260 263 C N 3.603 122.763 119.300 -0.233 0.000 2.756 263 C HA 0.543 5.003 4.460 0.001 0.000 0.504 263 C C 1.026 175.891 174.990 -0.209 0.000 1.028 263 C CA 0.998 59.806 59.018 -0.349 0.000 1.167 263 C CB -2.181 25.095 27.740 -0.773 0.000 1.444 263 C HN 1.557 nan 8.230 nan 0.000 0.577 264 G N 3.495 112.062 108.800 -0.389 0.000 2.828 264 G HA2 0.395 4.355 3.960 0.001 0.000 0.463 264 G HA3 0.395 4.355 3.960 0.001 0.000 0.463 264 G C 0.133 174.831 174.900 -0.337 0.000 1.394 264 G CA -0.193 44.603 45.100 -0.507 0.000 0.862 264 G HN 2.866 nan 8.290 nan 0.000 0.540 265 A N -2.035 120.559 122.820 -0.376 0.000 3.112 265 A HA 0.071 4.392 4.320 0.001 0.000 0.660 265 A C 0.280 177.572 177.584 -0.487 0.000 0.470 265 A CA 0.886 52.578 52.037 -0.574 0.000 0.194 265 A CB -1.177 17.030 19.000 -1.322 0.000 3.812 265 A HN 2.140 nan 8.150 nan 0.000 0.537 266 I N 1.547 121.841 120.570 -0.461 0.000 2.269 266 I HA 0.200 4.371 4.170 0.001 0.000 0.293 266 I C 0.459 176.382 176.117 -0.322 0.000 1.106 266 I CA -0.229 60.856 61.300 -0.357 0.000 1.248 266 I CB 0.599 38.443 38.000 -0.261 0.000 1.444 266 I HN 0.488 nan 8.210 nan 0.000 0.497 267 E N 8.232 128.112 120.200 -0.532 0.000 2.360 267 E HA 0.418 4.769 4.350 0.001 0.000 0.269 267 E C -0.287 176.105 176.600 -0.347 0.000 1.022 267 E CA 0.054 56.114 56.400 -0.567 0.000 0.887 267 E CB 1.537 30.542 29.700 -1.158 0.000 0.990 267 E HN 0.605 nan 8.360 nan 0.000 0.426 268 M N -0.935 118.598 119.600 -0.112 0.000 2.644 268 M HA 0.694 5.175 4.480 0.001 0.000 0.273 268 M C -1.182 175.128 176.300 0.016 0.000 1.253 268 M CA -1.089 54.193 55.300 -0.030 0.000 0.852 268 M CB 1.830 34.478 32.600 0.080 0.000 1.708 268 M HN 0.268 nan 8.290 nan 0.000 0.471 269 A N 0.581 123.402 122.820 0.003 0.000 2.304 269 A HA 0.960 5.280 4.320 0.001 0.000 0.271 269 A C 0.309 177.886 177.584 -0.011 0.000 1.091 269 A CA 0.402 52.452 52.037 0.022 0.000 0.812 269 A CB 0.322 19.334 19.000 0.020 0.000 1.056 269 A HN 1.374 nan 8.150 nan 0.000 0.489 270 G N -0.392 108.399 108.800 -0.016 0.000 2.562 270 G HA2 0.559 4.520 3.960 0.001 0.000 0.190 270 G HA3 0.559 4.520 3.960 0.001 0.000 0.190 270 G C -1.150 173.791 174.900 0.067 0.000 1.196 270 G CA 0.062 45.138 45.100 -0.040 0.000 0.986 270 G HN 1.466 nan 8.290 nan 0.000 0.512 271 W N -0.908 120.364 121.300 -0.047 0.000 3.118 271 W HA 0.750 5.410 4.660 0.001 0.000 0.328 271 W C -1.861 174.630 176.519 -0.047 0.000 1.239 271 W CA -1.232 56.088 57.345 -0.042 0.000 1.176 271 W CB 1.144 30.582 29.460 -0.037 0.000 1.433 271 W HN 0.538 nan 8.180 nan 0.000 0.562 272 V N 1.479 121.535 119.914 0.237 0.000 2.577 272 V HA 0.264 4.385 4.120 0.001 0.000 0.303 272 V C -0.687 175.573 176.094 0.276 0.000 1.042 272 V CA -0.675 61.693 62.300 0.112 0.000 0.872 272 V CB 1.737 33.556 31.823 -0.007 0.000 0.998 272 V HN 0.697 nan 8.190 nan 0.000 0.423 273 H N 6.505 125.681 119.070 0.176 0.000 2.488 273 H HA 0.793 5.350 4.556 0.001 0.000 0.322 273 H C -0.390 174.868 175.328 -0.117 0.000 1.078 273 H CA -0.721 55.366 56.048 0.065 0.000 1.260 273 H CB 1.155 31.025 29.762 0.179 0.000 1.425 273 H HN 0.761 nan 8.280 nan 0.000 0.471 274 M N 3.270 122.828 119.600 -0.069 0.000 2.569 274 M HA 0.442 4.923 4.480 0.001 0.000 0.279 274 M C -2.026 174.025 176.300 -0.414 0.000 1.253 274 M CA -1.139 53.985 55.300 -0.293 0.000 0.867 274 M CB 2.884 35.288 32.600 -0.326 0.000 1.727 274 M HN 0.377 nan 8.290 nan 0.000 0.467 275 K N 1.731 121.969 120.400 -0.270 0.000 2.316 275 K HA 0.810 5.131 4.320 0.001 0.000 0.251 275 K C -1.471 175.070 176.600 -0.098 0.000 0.934 275 K CA -0.822 55.364 56.287 -0.167 0.000 0.802 275 K CB 2.433 34.868 32.500 -0.109 0.000 1.171 275 K HN 0.774 nan 8.250 nan 0.000 0.426 276 V N -0.256 119.664 119.914 0.010 0.000 2.914 276 V HA 0.850 4.970 4.120 0.001 0.000 0.314 276 V C -0.704 175.426 176.094 0.060 0.000 1.084 276 V CA -0.408 61.926 62.300 0.056 0.000 0.963 276 V CB 1.411 33.327 31.823 0.155 0.000 1.025 276 V HN 0.978 nan 8.190 nan 0.000 0.432 277 S N 3.195 118.922 115.700 0.045 0.000 2.727 277 S HA 0.843 5.313 4.470 0.001 0.000 0.278 277 S C -1.352 173.287 174.600 0.065 0.000 1.186 277 S CA -1.011 57.221 58.200 0.054 0.000 0.836 277 S CB 1.491 64.711 63.200 0.034 0.000 1.186 277 S HN 0.973 nan 8.310 nan 0.000 0.499 278 L N 0.407 121.675 121.223 0.075 0.000 2.371 278 L HA 0.651 4.991 4.340 0.001 0.000 0.262 278 L C -1.252 175.680 176.870 0.103 0.000 1.006 278 L CA -0.885 54.009 54.840 0.090 0.000 0.818 278 L CB 1.972 44.081 42.059 0.084 0.000 1.354 278 L HN 0.651 nan 8.230 nan 0.000 0.415 279 I N 2.669 123.313 120.570 0.123 0.000 2.390 279 I HA 0.250 4.421 4.170 0.001 0.000 0.283 279 I C -0.415 175.765 176.117 0.104 0.000 1.016 279 I CA -0.949 60.431 61.300 0.134 0.000 1.151 279 I CB 1.338 39.454 38.000 0.193 0.000 1.293 279 I HN 0.380 nan 8.210 nan 0.000 0.458 280 K N 4.695 125.142 120.400 0.079 0.000 2.412 280 K HA 0.162 4.482 4.320 0.001 0.000 0.284 280 K C 1.039 177.666 176.600 0.045 0.000 1.046 280 K CA 0.226 56.547 56.287 0.056 0.000 0.999 280 K CB 0.412 32.938 32.500 0.044 0.000 0.941 280 K HN 0.954 nan 8.250 nan 0.000 0.474 281 G N 2.759 111.581 108.800 0.037 0.000 2.198 281 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 281 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 281 G C 1.133 176.052 174.900 0.032 0.000 1.025 281 G CA 0.573 45.686 45.100 0.021 0.000 0.769 281 G HN 0.731 nan 8.290 nan 0.000 0.507 282 G N 0.014 108.859 108.800 0.075 0.000 2.469 282 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 282 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 282 G C 1.815 176.794 174.900 0.132 0.000 1.150 282 G CA 1.570 46.759 45.100 0.147 0.000 0.763 282 G HN 0.583 nan 8.290 nan 0.000 0.561 283 M N 0.651 120.289 119.600 0.064 0.000 2.080 283 M HA -0.036 4.445 4.480 0.001 0.000 0.260 283 M C 3.038 179.358 176.300 0.032 0.000 1.068 283 M CA 1.609 56.935 55.300 0.043 0.000 1.109 283 M CB -0.264 32.334 32.600 -0.002 0.000 1.342 283 M HN 0.326 nan 8.290 nan 0.000 0.405 284 A N 0.150 122.973 122.820 0.005 0.000 1.930 284 A HA -0.098 4.223 4.320 0.001 0.000 0.215 284 A C 2.087 179.634 177.584 -0.061 0.000 1.176 284 A CA 1.297 53.323 52.037 -0.018 0.000 0.632 284 A CB -0.410 18.577 19.000 -0.022 0.000 0.819 284 A HN 0.373 nan 8.150 nan 0.000 0.445 285 K N -1.651 118.687 120.400 -0.103 0.000 2.103 285 K HA -0.150 4.171 4.320 0.001 0.000 0.207 285 K C 0.755 177.108 176.600 -0.412 0.000 1.048 285 K CA 1.808 57.927 56.287 -0.280 0.000 0.930 285 K CB -0.241 32.042 32.500 -0.361 0.000 0.716 285 K HN 0.684 nan 8.250 nan 0.000 0.444 286 Y N -0.655 119.611 120.300 -0.056 0.000 2.584 286 Y HA 0.212 4.763 4.550 0.001 0.000 0.254 286 Y C 0.761 176.622 175.900 -0.065 0.000 1.177 286 Y CA -0.169 57.884 58.100 -0.078 0.000 1.216 286 Y CB 1.356 39.744 38.460 -0.119 0.000 1.172 286 Y HN 0.118 nan 8.280 nan 0.000 0.529 287 G N 1.811 110.642 108.800 0.052 0.000 2.371 287 G HA2 -0.267 3.694 3.960 0.001 0.000 0.299 287 G HA3 -0.267 3.694 3.960 0.001 0.000 0.299 287 G C -0.232 174.694 174.900 0.042 0.000 1.014 287 G CA -0.106 45.013 45.100 0.032 0.000 1.097 287 G HN 0.194 nan 8.290 nan 0.000 0.512 288 I N -0.223 120.379 120.570 0.053 0.000 2.371 288 I HA 0.310 4.481 4.170 0.001 0.000 0.290 288 I C 0.962 177.113 176.117 0.057 0.000 1.028 288 I CA 0.093 61.421 61.300 0.047 0.000 1.345 288 I CB 1.398 39.427 38.000 0.048 0.000 1.407 288 I HN 0.421 nan 8.210 nan 0.000 0.501 289 K N 5.109 125.547 120.400 0.064 0.000 2.344 289 K HA 0.168 4.488 4.320 0.001 0.000 0.229 289 K C 0.350 177.028 176.600 0.129 0.000 1.112 289 K CA -0.104 56.241 56.287 0.097 0.000 0.850 289 K CB 0.384 32.931 32.500 0.077 0.000 1.311 289 K HN 0.552 nan 8.250 nan 0.000 0.448 290 N N 1.731 120.489 118.700 0.097 0.000 2.408 290 N HA 0.232 4.973 4.740 0.001 0.000 0.260 290 N C -2.627 172.939 175.510 0.093 0.000 1.242 290 N CA -1.393 51.723 53.050 0.109 0.000 0.959 290 N CB 0.347 38.876 38.487 0.070 0.000 1.201 290 N HN 0.052 nan 8.380 nan 0.000 0.511 291 P HA 0.159 nan 4.420 nan 0.000 0.271 291 P C -0.595 176.726 177.300 0.036 0.000 1.233 291 P CA -0.035 63.092 63.100 0.044 0.000 0.789 291 P CB 0.418 32.105 31.700 -0.022 0.000 0.951 292 I N -1.160 119.428 120.570 0.031 0.000 2.785 292 I HA 0.812 4.983 4.170 0.001 0.000 0.302 292 I C -0.922 175.323 176.117 0.213 0.000 1.069 292 I CA -1.252 60.073 61.300 0.041 0.000 1.045 292 I CB 2.187 40.120 38.000 -0.113 0.000 1.236 292 I HN 0.366 nan 8.210 nan 0.000 0.429 293 F N 1.291 121.217 119.950 -0.040 0.000 2.745 293 F HA 0.717 5.244 4.527 0.001 0.000 0.316 293 F C -1.694 174.097 175.800 -0.017 0.000 1.155 293 F CA -1.101 56.895 58.000 -0.007 0.000 0.937 293 F CB 1.664 40.574 39.000 -0.149 0.000 1.361 293 F HN 0.358 nan 8.300 nan 0.000 0.472 294 K N 2.498 122.962 120.400 0.108 0.000 2.376 294 K HA 0.479 4.800 4.320 0.001 0.000 0.257 294 K C -2.773 173.886 176.600 0.100 0.000 0.939 294 K CA -1.908 54.361 56.287 -0.030 0.000 0.809 294 K CB 2.095 34.615 32.500 0.032 0.000 1.121 294 K HN 0.351 nan 8.250 nan 0.000 0.425 295 P HA -0.025 nan 4.420 nan 0.000 0.274 295 P C -0.368 176.938 177.300 0.009 0.000 1.260 295 P CA -0.458 62.693 63.100 0.086 0.000 0.793 295 P CB 0.746 32.443 31.700 -0.005 0.000 1.048 296 S N 0.351 116.039 115.700 -0.021 0.000 2.584 296 S HA 0.275 4.745 4.470 0.001 0.000 0.273 296 S C -1.238 173.324 174.600 -0.064 0.000 1.311 296 S CA -1.424 56.741 58.200 -0.057 0.000 1.034 296 S CB -0.226 62.922 63.200 -0.086 0.000 0.939 296 S HN 0.324 nan 8.310 nan 0.000 0.513 297 P HA 0.091 nan 4.420 nan 0.000 0.237 297 P C -0.291 176.965 177.300 -0.073 0.000 1.178 297 P CA 0.566 63.628 63.100 -0.063 0.000 0.766 297 P CB 0.149 31.815 31.700 -0.057 0.000 0.876 298 M N 1.144 120.690 119.600 -0.089 0.000 2.006 298 M HA 0.248 4.728 4.480 0.001 0.000 0.314 298 M C -0.181 176.042 176.300 -0.128 0.000 0.926 298 M CA 0.044 55.281 55.300 -0.104 0.000 0.906 298 M CB 1.682 34.218 32.600 -0.107 0.000 1.422 298 M HN -0.119 nan 8.290 nan 0.000 0.397 299 T N 0.672 115.145 114.554 -0.134 0.000 2.883 299 T HA 0.797 5.148 4.350 0.001 0.000 0.296 299 T C -2.876 171.700 174.700 -0.206 0.000 1.117 299 T CA -1.701 60.303 62.100 -0.160 0.000 1.006 299 T CB 1.555 70.344 68.868 -0.131 0.000 1.191 299 T HN 0.243 nan 8.240 nan 0.000 0.508 300 P HA 0.233 nan 4.420 nan 0.000 0.267 300 P C 0.256 177.237 177.300 -0.531 0.000 1.209 300 P CA -0.403 62.405 63.100 -0.486 0.000 0.763 300 P CB 0.287 31.641 31.700 -0.577 0.000 0.816 301 N N 2.367 120.768 118.700 -0.499 0.000 2.362 301 N HA -0.068 4.672 4.740 0.001 0.000 0.211 301 N C -0.488 174.918 175.510 -0.174 0.000 1.170 301 N CA -0.209 52.690 53.050 -0.252 0.000 0.828 301 N CB -0.907 37.500 38.487 -0.133 0.000 1.034 301 N HN 0.431 nan 8.380 nan 0.000 0.475 302 Y N 0.841 121.114 120.300 -0.044 0.000 2.717 302 Y HA 0.010 4.560 4.550 0.001 0.000 0.330 302 Y C 1.161 176.915 175.900 -0.243 0.000 1.217 302 Y CA -0.494 57.514 58.100 -0.153 0.000 1.506 302 Y CB 0.592 38.932 38.460 -0.200 0.000 1.268 302 Y HN 0.137 nan 8.280 nan 0.000 0.561 303 K N -0.817 119.499 120.400 -0.139 0.000 2.574 303 K HA 0.114 4.435 4.320 0.001 0.000 0.215 303 K C -0.664 175.815 176.600 -0.202 0.000 1.485 303 K CA 0.032 56.251 56.287 -0.115 0.000 1.006 303 K CB 0.353 32.874 32.500 0.035 0.000 1.254 303 K HN 0.370 nan 8.250 nan 0.000 0.580 304 D N 2.060 122.322 120.400 -0.231 0.000 2.608 304 D HA 0.069 4.710 4.640 0.001 0.000 0.224 304 D C -0.710 175.487 176.300 -0.173 0.000 1.123 304 D CA -0.015 53.902 54.000 -0.137 0.000 1.030 304 D CB -0.333 40.421 40.800 -0.078 0.000 1.093 304 D HN 0.158 nan 8.370 nan 0.000 0.497 305 Y N 0.376 120.689 120.300 0.023 0.000 2.304 305 Y HA 0.214 4.764 4.550 0.001 0.000 0.327 305 Y C 0.519 176.345 175.900 -0.123 0.000 1.209 305 Y CA -0.846 57.254 58.100 -0.000 0.000 1.299 305 Y CB 0.924 39.405 38.460 0.035 0.000 1.249 305 Y HN 0.117 nan 8.280 nan 0.000 0.519 306 L N 4.489 125.748 121.223 0.060 0.000 2.305 306 L HA 0.542 4.882 4.340 0.001 0.000 0.284 306 L C -1.098 175.609 176.870 -0.271 0.000 1.013 306 L CA -0.621 54.106 54.840 -0.189 0.000 0.819 306 L CB 0.658 42.580 42.059 -0.228 0.000 1.227 306 L HN 0.453 nan 8.230 nan 0.000 0.417 307 I N 5.212 125.473 120.570 -0.515 0.000 2.378 307 I HA 0.381 4.552 4.170 0.001 0.000 0.291 307 I C -0.897 174.886 176.117 -0.556 0.000 0.992 307 I CA -0.421 60.591 61.300 -0.480 0.000 1.154 307 I CB 1.274 38.819 38.000 -0.758 0.000 1.315 307 I HN 0.403 nan 8.210 nan 0.000 0.448 308 F N 3.710 123.595 119.950 -0.107 0.000 2.470 308 F HA 0.515 5.043 4.527 0.002 0.000 0.329 308 F C 0.397 176.198 175.800 0.001 0.000 1.072 308 F CA -0.611 57.355 58.000 -0.057 0.000 0.989 308 F CB 1.360 40.339 39.000 -0.036 0.000 1.193 308 F HN 0.375 nan 8.300 nan 0.000 0.481 309 E N 0.199 120.500 120.200 0.169 0.000 2.277 309 E HA 0.746 5.096 4.350 0.001 0.000 0.266 309 E C -0.571 176.104 176.600 0.126 0.000 0.901 309 E CA -1.091 55.381 56.400 0.121 0.000 0.782 309 E CB 2.548 32.279 29.700 0.051 0.000 1.228 309 E HN 0.791 nan 8.360 nan 0.000 0.424 310 G N 0.978 109.850 108.800 0.119 0.000 2.690 310 G HA2 0.665 4.625 3.960 0.001 0.000 0.293 310 G HA3 0.665 4.625 3.960 0.001 0.000 0.293 310 G C -1.040 173.910 174.900 0.083 0.000 1.399 310 G CA -0.723 44.434 45.100 0.095 0.000 0.890 310 G HN 0.521 nan 8.290 nan 0.000 0.485 311 I N -2.490 118.119 120.570 0.064 0.000 3.108 311 I HA 0.630 4.800 4.170 0.001 0.000 0.312 311 I C 0.190 176.335 176.117 0.048 0.000 1.095 311 I CA -1.103 60.229 61.300 0.054 0.000 1.000 311 I CB 2.325 40.354 38.000 0.048 0.000 1.229 311 I HN 0.261 nan 8.210 nan 0.000 0.454 312 S N 2.004 117.732 115.700 0.046 0.000 3.593 312 S HA 0.266 4.737 4.470 0.001 0.000 0.224 312 S C -0.114 174.549 174.600 0.104 0.000 1.333 312 S CA -0.257 57.972 58.200 0.049 0.000 1.164 312 S CB -1.124 62.111 63.200 0.059 0.000 1.281 312 S HN 0.353 nan 8.310 nan 0.000 0.457 313 V N 2.756 122.720 119.914 0.085 0.000 2.482 313 V HA 0.243 4.364 4.120 0.001 0.000 0.295 313 V C -0.081 176.064 176.094 0.086 0.000 1.026 313 V CA -1.265 61.109 62.300 0.125 0.000 0.856 313 V CB 1.868 33.744 31.823 0.089 0.000 1.001 313 V HN 0.539 nan 8.190 nan 0.000 0.424 314 D N 2.946 123.420 120.400 0.123 0.000 2.414 314 D HA 0.143 4.784 4.640 0.001 0.000 0.259 314 D C 0.882 177.213 176.300 0.051 0.000 1.269 314 D CA -0.385 53.648 54.000 0.055 0.000 1.028 314 D CB 0.866 41.713 40.800 0.077 0.000 1.093 314 D HN 0.428 nan 8.370 nan 0.000 0.545 315 E N -1.247 118.975 120.200 0.037 0.000 2.265 315 E HA -0.094 4.257 4.350 0.001 0.000 0.196 315 E C 1.283 177.902 176.600 0.032 0.000 0.996 315 E CA 0.913 57.337 56.400 0.040 0.000 0.832 315 E CB -0.010 29.725 29.700 0.059 0.000 0.756 315 E HN 0.272 nan 8.360 nan 0.000 0.491 316 K N -0.897 119.525 120.400 0.036 0.000 2.426 316 K HA 0.164 4.485 4.320 0.001 0.000 0.193 316 K C 1.119 177.739 176.600 0.034 0.000 1.028 316 K CA 0.743 57.047 56.287 0.028 0.000 1.047 316 K CB 0.819 33.334 32.500 0.025 0.000 0.821 316 K HN 0.262 nan 8.250 nan 0.000 0.513 317 G N 1.998 110.827 108.800 0.049 0.000 2.157 317 G HA2 -0.220 3.740 3.960 0.001 0.000 0.248 317 G HA3 -0.220 3.740 3.960 0.001 0.000 0.248 317 G C -0.080 174.853 174.900 0.055 0.000 0.979 317 G CA -0.116 45.013 45.100 0.048 0.000 0.650 317 G HN 0.124 nan 8.290 nan 0.000 0.529 318 K N 0.161 120.602 120.400 0.069 0.000 2.295 318 K HA 0.400 4.720 4.320 0.001 0.000 0.270 318 K C 0.319 176.974 176.600 0.091 0.000 1.011 318 K CA -0.296 56.018 56.287 0.045 0.000 0.953 318 K CB 1.025 33.529 32.500 0.006 0.000 0.956 318 K HN 0.388 nan 8.250 nan 0.000 0.477 319 Q N 2.707 122.518 119.800 0.019 0.000 2.303 319 Q HA 0.153 4.493 4.340 0.001 0.000 0.257 319 Q C -0.733 175.268 176.000 0.003 0.000 0.941 319 Q CA 0.006 55.847 55.803 0.064 0.000 0.931 319 Q CB 0.564 29.329 28.738 0.045 0.000 1.215 319 Q HN 0.479 nan 8.270 nan 0.000 0.437 320 H N 2.252 121.366 119.070 0.073 0.000 2.669 320 H HA 0.278 4.834 4.556 0.001 0.000 0.318 320 H C -1.281 174.141 175.328 0.156 0.000 1.429 320 H CA -0.641 55.466 56.048 0.099 0.000 1.460 320 H CB 1.167 30.974 29.762 0.075 0.000 1.784 320 H HN 0.652 nan 8.280 nan 0.000 0.750 321 Y N 0.879 121.274 120.300 0.158 0.000 2.338 321 Y HA 0.189 4.740 4.550 0.001 0.000 0.328 321 Y C 0.021 175.971 175.900 0.084 0.000 0.965 321 Y CA -0.777 57.377 58.100 0.090 0.000 1.208 321 Y CB 0.038 38.531 38.460 0.055 0.000 1.132 321 Y HN 0.609 nan 8.280 nan 0.000 0.469 322 L N 5.186 126.137 121.223 -0.454 0.000 3.854 322 L HA -0.280 4.061 4.340 0.001 0.000 0.460 322 L C -0.629 176.141 176.870 -0.168 0.000 1.228 322 L CA 0.977 55.577 54.840 -0.399 0.000 0.760 322 L CB -0.547 41.103 42.059 -0.681 0.000 1.597 322 L HN 0.715 nan 8.230 nan 0.000 0.852 323 D N -0.117 120.252 120.400 -0.052 0.000 2.454 323 D HA 0.307 4.948 4.640 0.001 0.000 0.225 323 D C 1.045 177.343 176.300 -0.004 0.000 1.081 323 D CA -0.307 53.690 54.000 -0.006 0.000 0.864 323 D CB 1.541 42.353 40.800 0.020 0.000 1.040 323 D HN 0.009 nan 8.370 nan 0.000 0.517 324 V N 3.275 123.189 119.914 -0.001 0.000 2.427 324 V HA -0.200 3.921 4.120 0.001 0.000 0.248 324 V C 2.414 178.561 176.094 0.089 0.000 1.051 324 V CA 1.649 63.963 62.300 0.023 0.000 1.048 324 V CB -0.585 31.228 31.823 -0.018 0.000 0.666 324 V HN 0.551 nan 8.190 nan 0.000 0.456 325 T N 0.364 114.974 114.554 0.092 0.000 2.652 325 T HA -0.189 4.162 4.350 0.001 0.000 0.267 325 T C 1.969 176.792 174.700 0.204 0.000 1.039 325 T CA 1.837 64.059 62.100 0.204 0.000 1.153 325 T CB -0.325 68.642 68.868 0.166 0.000 0.863 325 T HN 0.304 nan 8.240 nan 0.000 0.428 326 V N 1.603 121.531 119.914 0.023 0.000 2.407 326 V HA -0.136 3.984 4.120 0.001 0.000 0.248 326 V C 2.855 178.958 176.094 0.015 0.000 1.055 326 V CA 1.550 63.804 62.300 -0.077 0.000 1.049 326 V CB -1.189 30.453 31.823 -0.301 0.000 0.662 326 V HN 0.539 nan 8.190 nan 0.000 0.455 327 A N -0.973 121.888 122.820 0.069 0.000 1.898 327 A HA -0.247 4.074 4.320 0.001 0.000 0.216 327 A C 2.174 179.876 177.584 0.198 0.000 1.181 327 A CA 1.840 53.941 52.037 0.106 0.000 0.620 327 A CB -0.728 18.329 19.000 0.095 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.442 328 Y N 0.395 120.769 120.300 0.123 0.000 2.181 328 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 328 Y C 2.506 178.565 175.900 0.265 0.000 1.146 328 Y CA 1.827 60.039 58.100 0.186 0.000 1.164 328 Y CB -0.503 38.060 38.460 0.172 0.000 0.982 328 Y HN 0.345 nan 8.280 nan 0.000 0.515 329 R N -0.226 120.427 120.500 0.256 0.000 2.083 329 R HA -0.226 4.114 4.340 0.001 0.000 0.237 329 R C 2.204 178.434 176.300 -0.116 0.000 1.137 329 R CA 1.968 58.010 56.100 -0.098 0.000 0.951 329 R CB -0.122 29.930 30.300 -0.413 0.000 0.851 329 R HN 0.324 nan 8.270 nan 0.000 0.434 330 Q N -0.010 119.762 119.800 -0.047 0.000 2.112 330 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 330 Q C 2.068 178.057 176.000 -0.019 0.000 0.987 330 Q CA 1.963 57.748 55.803 -0.029 0.000 0.858 330 Q CB -0.582 28.166 28.738 0.016 0.000 0.905 330 Q HN 0.478 nan 8.270 nan 0.000 0.420 331 A N 0.298 123.125 122.820 0.012 0.000 1.898 331 A HA -0.165 4.155 4.320 0.001 0.000 0.216 331 A C 2.576 180.107 177.584 -0.088 0.000 1.181 331 A CA 1.490 53.551 52.037 0.040 0.000 0.620 331 A CB -0.906 18.175 19.000 0.135 0.000 0.819 331 A HN 0.485 nan 8.150 nan 0.000 0.442 332 C N -0.732 118.439 119.300 -0.215 0.000 2.453 332 C HA -0.017 4.444 4.460 0.001 0.000 0.277 332 C C 2.616 177.473 174.990 -0.221 0.000 1.262 332 C CA 0.885 59.749 59.018 -0.256 0.000 1.718 332 C CB -1.577 26.006 27.740 -0.263 0.000 2.031 332 C HN 0.617 nan 8.230 nan 0.000 0.480 333 L N 1.334 122.432 121.223 -0.209 0.000 2.042 333 L HA -0.167 4.173 4.340 0.001 0.000 0.210 333 L C 2.435 179.227 176.870 -0.130 0.000 1.076 333 L CA 1.376 56.093 54.840 -0.206 0.000 0.749 333 L CB -0.788 41.127 42.059 -0.240 0.000 0.893 333 L HN 0.410 nan 8.230 nan 0.000 0.432 334 N N 0.331 118.979 118.700 -0.087 0.000 2.104 334 N HA -0.190 4.551 4.740 0.001 0.000 0.190 334 N C 1.876 177.267 175.510 -0.199 0.000 1.024 334 N CA 1.692 54.736 53.050 -0.009 0.000 0.853 334 N CB -0.340 38.232 38.487 0.142 0.000 1.008 334 N HN 0.352 nan 8.380 nan 0.000 0.424 335 A N 1.164 123.625 122.820 -0.599 0.000 1.902 335 A HA -0.065 4.256 4.320 0.001 0.000 0.217 335 A C 2.390 179.741 177.584 -0.387 0.000 1.181 335 A CA 0.881 52.239 52.037 -1.133 0.000 0.623 335 A CB -0.644 17.759 19.000 -0.995 0.000 0.818 335 A HN 0.214 nan 8.150 nan 0.000 0.443 336 I N -0.386 120.068 120.570 -0.193 0.000 2.142 336 I HA -0.234 3.937 4.170 0.001 0.000 0.240 336 I C 2.484 178.637 176.117 0.061 0.000 1.078 336 I CA 1.353 62.637 61.300 -0.027 0.000 1.343 336 I CB -0.345 37.646 38.000 -0.015 0.000 1.046 336 I HN 0.281 nan 8.210 nan 0.000 0.405 337 E N 0.117 120.345 120.200 0.046 0.000 2.130 337 E HA -0.284 4.066 4.350 0.001 0.000 0.196 337 E C 1.966 178.665 176.600 0.165 0.000 0.998 337 E CA 1.560 58.019 56.400 0.097 0.000 0.806 337 E CB -0.542 29.209 29.700 0.084 0.000 0.738 337 E HN 0.572 nan 8.360 nan 0.000 0.459 338 Y N 0.934 121.285 120.300 0.084 0.000 2.163 338 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 338 Y C 2.324 178.408 175.900 0.307 0.000 1.136 338 Y CA 1.372 59.603 58.100 0.219 0.000 1.147 338 Y CB -0.246 38.414 38.460 0.334 0.000 0.987 338 Y HN -0.056 nan 8.280 nan 0.000 0.509 339 L N 0.041 121.507 121.223 0.405 0.000 2.083 339 L HA -0.252 4.088 4.340 0.001 0.000 0.209 339 L C 2.317 179.460 176.870 0.454 0.000 1.083 339 L CA 1.598 56.698 54.840 0.434 0.000 0.752 339 L CB -0.472 41.756 42.059 0.281 0.000 0.899 339 L HN 0.140 nan 8.230 nan 0.000 0.433 340 K N -0.142 120.435 120.400 0.296 0.000 2.218 340 K HA -0.174 4.147 4.320 0.001 0.000 0.205 340 K C 1.897 178.573 176.600 0.127 0.000 1.046 340 K CA 1.011 57.432 56.287 0.224 0.000 0.933 340 K CB 0.017 32.612 32.500 0.159 0.000 0.728 340 K HN 0.113 nan 8.250 nan 0.000 0.454 341 K N -0.237 120.193 120.400 0.049 0.000 2.442 341 K HA -0.074 4.247 4.320 0.001 0.000 0.198 341 K C 1.203 177.620 176.600 -0.305 0.000 1.042 341 K CA 1.052 57.239 56.287 -0.167 0.000 0.958 341 K CB 0.026 32.327 32.500 -0.332 0.000 0.766 341 K HN 0.191 nan 8.250 nan 0.000 0.474 342 F N -0.400 119.543 119.950 -0.012 0.000 2.695 342 F HA 0.181 4.709 4.527 0.001 0.000 0.303 342 F C 1.414 177.137 175.800 -0.130 0.000 1.091 342 F CA 0.416 58.404 58.000 -0.019 0.000 1.300 342 F CB 0.820 39.914 39.000 0.156 0.000 1.071 342 F HN 0.191 nan 8.300 nan 0.000 0.578 343 G N -0.948 107.876 108.800 0.041 0.000 2.184 343 G HA2 -0.259 3.701 3.960 0.001 0.000 0.206 343 G HA3 -0.259 3.701 3.960 0.001 0.000 0.206 343 G C -0.015 174.852 174.900 -0.055 0.000 0.995 343 G CA -0.726 44.336 45.100 -0.063 0.000 0.651 343 G HN 0.244 nan 8.290 nan 0.000 0.511 344 Y N 2.418 122.830 120.300 0.188 0.000 2.397 344 Y HA 0.425 4.976 4.550 0.001 0.000 0.335 344 Y C 1.556 177.559 175.900 0.171 0.000 1.213 344 Y CA 0.433 58.652 58.100 0.198 0.000 1.391 344 Y CB 0.901 39.512 38.460 0.253 0.000 1.293 344 Y HN 0.364 nan 8.280 nan 0.000 0.557 345 S N 0.990 116.894 115.700 0.339 0.000 2.608 345 S HA 0.182 4.652 4.470 0.001 0.000 0.261 345 S C 1.421 176.214 174.600 0.322 0.000 1.314 345 S CA -0.379 57.990 58.200 0.283 0.000 0.992 345 S CB 1.079 64.432 63.200 0.255 0.000 0.935 345 S HN 0.929 nan 8.310 nan 0.000 0.564 346 G N 0.278 109.286 108.800 0.346 0.000 2.422 346 G HA2 0.097 4.057 3.960 0.001 0.000 0.218 346 G HA3 0.097 4.057 3.960 0.001 0.000 0.218 346 G C 1.468 176.551 174.900 0.306 0.000 1.140 346 G CA 0.640 45.999 45.100 0.432 0.000 0.775 346 G HN 1.074 nan 8.290 nan 0.000 0.545 347 A N 0.362 123.390 122.820 0.346 0.000 1.897 347 A HA 0.020 4.340 4.320 0.001 0.000 0.215 347 A C 2.285 180.058 177.584 0.314 0.000 1.181 347 A CA 1.663 53.875 52.037 0.291 0.000 0.620 347 A CB -0.364 18.908 19.000 0.453 0.000 0.821 347 A HN 0.400 nan 8.150 nan 0.000 0.443 348 Q N -0.486 119.481 119.800 0.279 0.000 2.096 348 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 348 Q C 2.399 178.505 176.000 0.177 0.000 0.982 348 Q CA 1.607 57.563 55.803 0.254 0.000 0.850 348 Q CB -0.394 28.556 28.738 0.353 0.000 0.901 348 Q HN 0.686 nan 8.270 nan 0.000 0.422 349 A N 0.033 122.949 122.820 0.159 0.000 1.930 349 A HA -0.204 4.117 4.320 0.001 0.000 0.217 349 A C 1.888 179.528 177.584 0.095 0.000 1.175 349 A CA 1.254 53.347 52.037 0.092 0.000 0.627 349 A CB -0.697 18.376 19.000 0.122 0.000 0.815 349 A HN 0.493 nan 8.150 nan 0.000 0.443 350 Y N 0.690 120.903 120.300 -0.147 0.000 2.220 350 Y HA -0.076 4.475 4.550 0.001 0.000 0.291 350 Y C 2.822 178.661 175.900 -0.102 0.000 1.129 350 Y CA 1.066 58.978 58.100 -0.313 0.000 1.161 350 Y CB -0.897 36.988 38.460 -0.958 0.000 0.997 350 Y HN 0.326 nan 8.280 nan 0.000 0.522 351 S N -0.264 115.512 115.700 0.126 0.000 2.368 351 S HA -0.157 4.313 4.470 0.001 0.000 0.225 351 S C 2.107 176.828 174.600 0.202 0.000 1.030 351 S CA 1.275 59.613 58.200 0.229 0.000 0.999 351 S CB -0.712 62.696 63.200 0.346 0.000 0.844 351 S HN 0.396 nan 8.310 nan 0.000 0.459 352 L N 1.932 123.274 121.223 0.199 0.000 2.012 352 L HA 0.006 4.347 4.340 0.001 0.000 0.210 352 L C 2.138 179.034 176.870 0.044 0.000 1.073 352 L CA 1.771 56.706 54.840 0.157 0.000 0.748 352 L CB -0.791 41.318 42.059 0.082 0.000 0.891 352 L HN 0.404 nan 8.230 nan 0.000 0.431 353 L N -1.351 119.896 121.223 0.039 0.000 2.275 353 L HA -0.087 4.253 4.340 0.001 0.000 0.215 353 L C 2.283 179.147 176.870 -0.010 0.000 1.119 353 L CA 0.965 55.813 54.840 0.013 0.000 0.790 353 L CB -1.146 40.933 42.059 0.033 0.000 0.919 353 L HN 0.454 nan 8.230 nan 0.000 0.443 354 G N -0.762 108.025 108.800 -0.022 0.000 2.551 354 G HA2 -0.116 3.844 3.960 0.001 0.000 0.216 354 G HA3 -0.116 3.844 3.960 0.001 0.000 0.216 354 G C 1.583 176.413 174.900 -0.116 0.000 1.137 354 G CA 1.024 46.082 45.100 -0.069 0.000 0.798 354 G HN 0.440 nan 8.290 nan 0.000 0.536 355 T N -1.761 112.726 114.554 -0.112 0.000 3.114 355 T HA 0.539 4.889 4.350 0.001 0.000 0.240 355 T C 1.505 176.064 174.700 -0.234 0.000 0.983 355 T CA 0.630 62.605 62.100 -0.208 0.000 1.151 355 T CB -0.146 68.522 68.868 -0.334 0.000 0.974 355 T HN 0.313 nan 8.240 nan 0.000 0.442 356 A N 3.712 126.323 122.820 -0.349 0.000 2.448 356 A HA 0.486 4.806 4.320 0.001 0.000 0.239 356 A C -2.096 175.226 177.584 -0.437 0.000 1.080 356 A CA -1.267 50.271 52.037 -0.831 0.000 0.779 356 A CB -0.278 18.244 19.000 -0.797 0.000 1.026 356 A HN 0.401 nan 8.150 nan 0.000 0.499 357 P HA 0.198 nan 4.420 nan 0.000 0.225 357 P C -0.043 177.248 177.300 -0.015 0.000 1.813 357 P CA -0.055 62.964 63.100 -0.136 0.000 1.013 357 P CB -0.598 31.076 31.700 -0.043 0.000 1.961 358 V N -0.208 119.692 119.914 -0.025 0.000 2.881 358 V HA 0.312 4.433 4.120 0.001 0.000 0.303 358 V C 0.089 176.192 176.094 0.014 0.000 1.070 358 V CA -0.349 61.998 62.300 0.077 0.000 1.074 358 V CB 0.722 32.593 31.823 0.080 0.000 1.012 358 V HN 0.149 nan 8.190 nan 0.000 0.482 359 Q N 2.225 122.015 119.800 -0.016 0.000 2.274 359 Q HA 0.661 5.001 4.340 0.001 0.000 0.260 359 Q C -0.023 175.898 176.000 -0.132 0.000 0.974 359 Q CA 0.028 55.672 55.803 -0.266 0.000 0.876 359 Q CB 1.957 30.272 28.738 -0.705 0.000 1.297 359 Q HN 1.153 nan 8.270 nan 0.000 0.446 360 G N 2.017 110.666 108.800 -0.252 0.000 2.675 360 G HA2 0.456 4.416 3.960 0.001 0.000 0.297 360 G HA3 0.456 4.416 3.960 0.001 0.000 0.297 360 G C -0.865 173.796 174.900 -0.398 0.000 1.399 360 G CA -0.322 44.688 45.100 -0.151 0.000 0.981 360 G HN 0.468 nan 8.290 nan 0.000 0.519 361 H N 2.405 121.347 119.070 -0.212 0.000 2.472 361 H HA 0.269 4.826 4.556 0.001 0.000 0.338 361 H C -0.023 175.242 175.328 -0.104 0.000 1.133 361 H CA -0.391 55.544 56.048 -0.188 0.000 1.216 361 H CB 2.715 32.418 29.762 -0.098 0.000 1.497 361 H HN 0.310 nan 8.280 nan 0.000 0.500 362 I N 2.735 123.284 120.570 -0.035 0.000 2.213 362 I HA -0.040 4.130 4.170 0.001 0.000 0.295 362 I C 1.163 177.305 176.117 0.042 0.000 1.172 362 I CA 0.084 61.370 61.300 -0.023 0.000 1.443 362 I CB 0.105 38.056 38.000 -0.082 0.000 1.491 362 I HN 0.480 nan 8.210 nan 0.000 0.652 363 S N 3.043 118.796 115.700 0.088 0.000 2.368 363 S HA 0.025 4.495 4.470 0.001 0.000 0.224 363 S C 1.051 175.675 174.600 0.041 0.000 1.029 363 S CA 0.853 59.105 58.200 0.086 0.000 0.988 363 S CB 0.108 63.368 63.200 0.102 0.000 0.838 363 S HN 0.763 nan 8.310 nan 0.000 0.462 364 G N -0.377 108.440 108.800 0.027 0.000 2.701 364 G HA2 0.541 4.501 3.960 0.001 0.000 0.300 364 G HA3 0.541 4.501 3.960 0.001 0.000 0.300 364 G C -1.191 173.703 174.900 -0.011 0.000 1.410 364 G CA -0.283 44.821 45.100 0.006 0.000 1.014 364 G HN 0.092 nan 8.290 nan 0.000 0.509 365 V N 2.877 122.775 119.914 -0.026 0.000 2.967 365 V HA 0.243 4.363 4.120 0.001 0.000 0.364 365 V C 0.715 176.771 176.094 -0.063 0.000 1.373 365 V CA 0.630 62.900 62.300 -0.050 0.000 1.193 365 V CB 0.540 32.333 31.823 -0.049 0.000 1.236 365 V HN 1.122 nan 8.190 nan 0.000 0.582 366 V N -4.060 115.826 119.914 -0.047 0.000 3.332 366 V HA 0.463 4.584 4.120 0.001 0.000 0.263 366 V C 0.564 176.644 176.094 -0.025 0.000 1.562 366 V CA 0.304 62.582 62.300 -0.037 0.000 1.040 366 V CB 0.340 32.154 31.823 -0.015 0.000 0.857 366 V HN 0.360 nan 8.190 nan 0.000 0.428 367 D N 4.323 124.711 120.400 -0.020 0.000 2.671 367 D HA 0.231 4.872 4.640 0.001 0.000 0.228 367 D C 0.783 177.087 176.300 0.005 0.000 1.102 367 D CA 0.475 54.474 54.000 -0.001 0.000 1.044 367 D CB 0.590 41.392 40.800 0.003 0.000 1.113 367 D HN 0.632 nan 8.370 nan 0.000 0.480 368 V N 0.513 120.438 119.914 0.018 0.000 2.726 368 V HA -0.024 4.097 4.120 0.001 0.000 0.304 368 V C -1.003 175.140 176.094 0.083 0.000 1.115 368 V CA -0.692 61.647 62.300 0.065 0.000 1.264 368 V CB 0.223 32.153 31.823 0.177 0.000 0.867 368 V HN 0.212 nan 8.190 nan 0.000 0.498 369 P HA 0.172 nan 4.420 nan 0.000 0.261 369 P C -0.109 177.201 177.300 0.017 0.000 1.268 369 P CA 0.011 63.189 63.100 0.131 0.000 0.833 369 P CB 0.313 32.130 31.700 0.195 0.000 1.231 370 N N 1.075 119.782 118.700 0.011 0.000 2.425 370 N HA 0.375 5.116 4.740 0.001 0.000 0.268 370 N C -0.048 175.448 175.510 -0.024 0.000 0.991 370 N CA -0.272 52.780 53.050 0.004 0.000 0.931 370 N CB 1.592 40.097 38.487 0.029 0.000 1.130 370 N HN 0.039 nan 8.380 nan 0.000 0.493 371 A N 1.200 123.999 122.820 -0.036 0.000 2.386 371 A HA 0.299 4.619 4.320 0.001 0.000 0.248 371 A C 0.096 177.688 177.584 0.013 0.000 1.082 371 A CA -0.352 51.670 52.037 -0.025 0.000 0.789 371 A CB 0.349 19.330 19.000 -0.031 0.000 1.025 371 A HN 0.735 nan 8.150 nan 0.000 0.490 372 C N 1.946 121.260 119.300 0.024 0.000 2.319 372 C HA 0.782 5.242 4.460 0.001 0.000 0.323 372 C C 0.296 175.332 174.990 0.078 0.000 1.277 372 C CA 0.180 59.228 59.018 0.050 0.000 1.517 372 C CB -0.363 27.402 27.740 0.041 0.000 2.206 372 C HN 1.177 nan 8.230 nan 0.000 0.486 373 A N 4.482 127.375 122.820 0.121 0.000 2.365 373 A HA 0.907 5.228 4.320 0.001 0.000 0.318 373 A C -0.039 177.694 177.584 0.249 0.000 1.091 373 A CA -0.277 51.869 52.037 0.181 0.000 0.763 373 A CB 1.296 20.434 19.000 0.229 0.000 1.248 373 A HN 1.039 nan 8.150 nan 0.000 0.442 374 T N 0.261 115.007 114.554 0.321 0.000 2.885 374 T HA 0.676 5.027 4.350 0.001 0.000 0.285 374 T C -0.685 174.355 174.700 0.567 0.000 1.019 374 T CA -0.766 61.571 62.100 0.395 0.000 1.010 374 T CB 1.442 70.552 68.868 0.404 0.000 1.022 374 T HN 0.721 nan 8.240 nan 0.000 0.466 375 L N 2.882 124.423 121.223 0.531 0.000 2.349 375 L HA 0.564 4.905 4.340 0.001 0.000 0.278 375 L C -2.030 175.191 176.870 0.586 0.000 0.996 375 L CA -0.633 54.522 54.840 0.524 0.000 0.825 375 L CB 1.275 43.491 42.059 0.261 0.000 1.243 375 L HN 0.870 nan 8.230 nan 0.000 0.412 376 W N 6.292 127.658 121.300 0.110 0.000 2.296 376 W HA 0.391 5.051 4.660 0.000 0.000 0.316 376 W C -0.315 176.321 176.519 0.195 0.000 1.022 376 W CA -1.083 56.272 57.345 0.017 0.000 1.324 376 W CB 0.958 30.149 29.460 -0.448 0.000 1.227 376 W HN 0.256 nan 8.180 nan 0.000 0.409 377 L N 7.815 129.336 121.223 0.496 0.000 2.278 377 L HA 0.483 4.823 4.340 0.001 0.000 0.287 377 L C -1.998 175.148 176.870 0.459 0.000 1.072 377 L CA -2.360 52.732 54.840 0.421 0.000 0.819 377 L CB 0.403 42.688 42.059 0.377 0.000 1.176 377 L HN 0.075 nan 8.230 nan 0.000 0.435 378 P HA 0.145 nan 4.420 nan 0.000 0.282 378 P C 0.288 177.556 177.300 -0.053 0.000 1.274 378 P CA -0.305 62.759 63.100 -0.061 0.000 0.770 378 P CB 0.706 32.291 31.700 -0.191 0.000 0.867 379 T N -0.226 114.303 114.554 -0.041 0.000 3.085 379 T HA -0.055 4.295 4.350 0.001 0.000 0.263 379 T C 1.136 175.833 174.700 -0.004 0.000 1.127 379 T CA 0.771 62.909 62.100 0.063 0.000 1.103 379 T CB -0.543 68.318 68.868 -0.011 0.000 0.921 379 T HN 0.199 nan 8.240 nan 0.000 0.510 380 E N 1.662 121.751 120.200 -0.185 0.000 2.338 380 E HA 0.040 4.391 4.350 0.001 0.000 0.197 380 E C 1.970 178.386 176.600 -0.305 0.000 1.007 380 E CA 0.898 57.161 56.400 -0.227 0.000 0.849 380 E CB -0.630 28.915 29.700 -0.258 0.000 0.774 380 E HN 0.881 nan 8.360 nan 0.000 0.506 381 I N -2.268 118.036 120.570 -0.443 0.000 3.291 381 I HA 0.059 4.229 4.170 0.001 0.000 0.279 381 I C -0.135 175.707 176.117 -0.458 0.000 1.294 381 I CA 0.197 61.223 61.300 -0.456 0.000 1.428 381 I CB -0.000 37.669 38.000 -0.552 0.000 1.070 381 I HN -0.217 nan 8.210 nan 0.000 0.478 382 F N 2.753 122.586 119.950 -0.195 0.000 2.422 382 F HA 0.259 4.786 4.527 0.000 0.000 0.333 382 F C 0.811 176.483 175.800 -0.212 0.000 1.095 382 F CA -1.111 56.713 58.000 -0.293 0.000 1.038 382 F CB 0.827 39.381 39.000 -0.743 0.000 1.156 382 F HN 0.028 nan 8.300 nan 0.000 0.483 383 D N 0.992 121.479 120.400 0.145 0.000 2.352 383 D HA 0.120 4.760 4.640 0.001 0.000 0.236 383 D C -0.586 175.903 176.300 0.316 0.000 1.148 383 D CA 0.070 54.187 54.000 0.196 0.000 0.844 383 D CB -0.817 40.100 40.800 0.194 0.000 0.933 383 D HN 0.265 nan 8.370 nan 0.000 0.507 384 F N -2.720 117.321 119.950 0.151 0.000 2.686 384 F HA 0.464 4.992 4.527 0.001 0.000 0.311 384 F C -0.974 174.863 175.800 0.063 0.000 1.128 384 F CA -1.777 56.282 58.000 0.097 0.000 0.946 384 F CB 0.964 40.019 39.000 0.092 0.000 1.336 384 F HN -0.317 nan 8.300 nan 0.000 0.457 385 D N 2.141 122.630 120.400 0.148 0.000 2.325 385 D HA 0.248 4.888 4.640 0.001 0.000 0.251 385 D C 0.617 176.903 176.300 -0.024 0.000 1.196 385 D CA -0.228 53.786 54.000 0.023 0.000 0.866 385 D CB 1.006 41.860 40.800 0.091 0.000 1.101 385 D HN 0.681 nan 8.370 nan 0.000 0.476 386 I N 0.352 120.750 120.570 -0.286 0.000 3.904 386 I HA 0.279 4.450 4.170 0.001 0.000 0.333 386 I C 0.235 176.339 176.117 -0.022 0.000 1.361 386 I CA -0.706 60.289 61.300 -0.508 0.000 1.116 386 I CB -0.154 37.248 38.000 -0.997 0.000 1.028 386 I HN -0.003 nan 8.210 nan 0.000 0.398 387 N N 3.471 122.215 118.700 0.073 0.000 2.525 387 N HA 0.302 5.043 4.740 0.001 0.000 0.271 387 N C -2.317 173.342 175.510 0.248 0.000 1.194 387 N CA -0.996 52.135 53.050 0.135 0.000 0.964 387 N CB 0.485 39.005 38.487 0.055 0.000 1.126 387 N HN 0.069 nan 8.380 nan 0.000 0.452 388 P HA 0.134 nan 4.420 nan 0.000 0.271 388 P C -0.160 177.219 177.300 0.133 0.000 1.216 388 P CA -0.172 63.065 63.100 0.229 0.000 0.776 388 P CB 0.584 32.407 31.700 0.205 0.000 0.881 389 T N -1.871 112.749 114.554 0.110 0.000 2.888 389 T HA 0.648 4.998 4.350 0.001 0.000 0.288 389 T C 1.111 175.838 174.700 0.045 0.000 1.063 389 T CA -0.282 61.860 62.100 0.070 0.000 1.010 389 T CB 1.302 70.213 68.868 0.072 0.000 1.214 389 T HN 0.161 nan 8.240 nan 0.000 0.533 390 A N 0.807 123.646 122.820 0.031 0.000 1.902 390 A HA -0.067 4.254 4.320 0.001 0.000 0.217 390 A C 2.102 179.692 177.584 0.009 0.000 1.181 390 A CA 1.671 53.719 52.037 0.018 0.000 0.623 390 A CB -0.861 18.148 19.000 0.014 0.000 0.818 390 A HN 0.947 nan 8.150 nan 0.000 0.443 391 E N -0.369 119.835 120.200 0.007 0.000 2.489 391 E HA 0.342 4.693 4.350 0.001 0.000 0.193 391 E C 0.871 177.457 176.600 -0.023 0.000 1.057 391 E CA 0.719 57.115 56.400 -0.006 0.000 0.866 391 E CB -0.620 29.077 29.700 -0.005 0.000 0.916 391 E HN 1.110 nan 8.360 nan 0.000 0.500 392 G N 2.460 111.247 108.800 -0.022 0.000 2.661 392 G HA2 -0.139 3.822 3.960 0.001 0.000 0.685 392 G HA3 -0.139 3.822 3.960 0.001 0.000 0.685 392 G C -2.741 172.097 174.900 -0.104 0.000 1.298 392 G CA -0.518 44.543 45.100 -0.065 0.000 0.855 392 G HN 0.153 nan 8.290 nan 0.000 0.560 393 P HA 0.344 nan 4.420 nan 0.000 0.276 393 P C -0.396 176.720 177.300 -0.306 0.000 1.230 393 P CA 0.125 62.958 63.100 -0.445 0.000 0.776 393 P CB 0.891 31.934 31.700 -1.095 0.000 0.888 394 Q N 1.548 121.254 119.800 -0.157 0.000 2.267 394 Q HA 0.218 4.559 4.340 0.001 0.000 0.255 394 Q C 0.141 176.055 176.000 -0.143 0.000 0.923 394 Q CA -0.366 55.370 55.803 -0.112 0.000 0.925 394 Q CB 0.859 29.577 28.738 -0.032 0.000 1.195 394 Q HN 0.177 nan 8.270 nan 0.000 0.417 395 K N 3.489 123.794 120.400 -0.158 0.000 2.121 395 K HA 0.075 4.396 4.320 0.001 0.000 0.235 395 K C 0.409 176.907 176.600 -0.170 0.000 1.200 395 K CA 0.160 56.352 56.287 -0.159 0.000 1.115 395 K CB -0.183 32.235 32.500 -0.137 0.000 1.474 395 K HN 0.617 nan 8.250 nan 0.000 0.295 396 I N 2.246 122.675 120.570 -0.235 0.000 2.315 396 I HA -0.129 4.041 4.170 0.001 0.000 0.248 396 I C 0.696 176.593 176.117 -0.367 0.000 1.117 396 I CA 0.509 61.585 61.300 -0.374 0.000 1.404 396 I CB -0.385 37.161 38.000 -0.757 0.000 1.071 396 I HN 0.415 nan 8.210 nan 0.000 0.419 397 I N 3.070 123.408 120.570 -0.386 0.000 2.406 397 I HA 0.022 4.193 4.170 0.001 0.000 0.293 397 I C 1.187 177.188 176.117 -0.193 0.000 1.101 397 I CA 0.434 61.531 61.300 -0.338 0.000 1.334 397 I CB -0.436 37.232 38.000 -0.554 0.000 1.421 397 I HN 0.230 nan 8.210 nan 0.000 0.513 398 T N 1.933 116.404 114.554 -0.138 0.000 2.769 398 T HA 0.829 5.180 4.350 0.001 0.000 0.258 398 T C 0.976 175.645 174.700 -0.052 0.000 1.008 398 T CA 0.157 62.206 62.100 -0.084 0.000 1.021 398 T CB 1.729 70.552 68.868 -0.075 0.000 1.788 398 T HN 0.709 nan 8.240 nan 0.000 0.577 399 G N 0.237 109.017 108.800 -0.035 0.000 4.677 399 G HA2 0.197 4.158 3.960 0.001 0.000 0.215 399 G HA3 0.197 4.158 3.960 0.001 0.000 0.215 399 G C 1.219 176.116 174.900 -0.006 0.000 1.506 399 G CA 0.954 46.043 45.100 -0.019 0.000 1.016 399 G HN 2.462 nan 8.290 nan 0.000 0.653 400 G N -1.485 107.318 108.800 0.005 0.000 2.205 400 G HA2 0.209 4.170 3.960 0.001 0.000 0.180 400 G HA3 0.209 4.170 3.960 0.001 0.000 0.180 400 G C 0.781 175.701 174.900 0.034 0.000 1.004 400 G CA 1.061 46.172 45.100 0.018 0.000 0.670 400 G HN 2.190 nan 8.290 nan 0.000 0.496 401 V N -0.641 119.297 119.914 0.039 0.000 2.740 401 V HA 0.679 4.800 4.120 0.001 0.000 0.303 401 V C 0.253 176.402 176.094 0.093 0.000 1.054 401 V CA -0.033 62.305 62.300 0.063 0.000 1.106 401 V CB 1.705 33.562 31.823 0.056 0.000 0.957 401 V HN 0.274 nan 8.190 nan 0.000 0.486 402 D N 1.487 121.952 120.400 0.107 0.000 2.643 402 D HA 0.467 5.108 4.640 0.001 0.000 0.283 402 D C -1.189 175.146 176.300 0.057 0.000 1.242 402 D CA -0.717 53.348 54.000 0.108 0.000 0.863 402 D CB 2.011 42.869 40.800 0.096 0.000 1.382 402 D HN 0.468 nan 8.370 nan 0.000 0.444 403 L N 2.169 123.387 121.223 -0.009 0.000 2.416 403 L HA 0.325 4.665 4.340 0.001 0.000 0.272 403 L C -1.826 174.932 176.870 -0.186 0.000 1.161 403 L CA -0.855 53.854 54.840 -0.218 0.000 0.845 403 L CB 0.086 42.022 42.059 -0.206 0.000 1.119 403 L HN 0.215 nan 8.230 nan 0.000 0.464 404 P HA 0.071 nan 4.420 nan 0.000 0.264 404 P C -0.719 176.508 177.300 -0.121 0.000 1.179 404 P CA 0.360 63.359 63.100 -0.168 0.000 0.763 404 P CB 0.468 32.046 31.700 -0.204 0.000 0.806 405 I N 1.196 121.740 120.570 -0.044 0.000 2.582 405 I HA 0.644 4.814 4.170 0.001 0.000 0.292 405 I C -1.256 174.871 176.117 0.018 0.000 1.066 405 I CA -0.954 60.349 61.300 0.004 0.000 1.053 405 I CB 1.862 39.901 38.000 0.065 0.000 1.241 405 I HN 0.310 nan 8.210 nan 0.000 0.421 406 A N 6.932 129.773 122.820 0.035 0.000 2.318 406 A HA 0.605 4.925 4.320 0.001 0.000 0.317 406 A C -0.685 176.935 177.584 0.060 0.000 1.159 406 A CA -0.639 51.420 52.037 0.038 0.000 0.799 406 A CB 1.150 20.168 19.000 0.030 0.000 1.194 406 A HN 0.659 nan 8.150 nan 0.000 0.479 407 Q N 1.271 121.101 119.800 0.051 0.000 2.432 407 Q HA 0.052 4.393 4.340 0.001 0.000 0.264 407 Q C -0.380 175.653 176.000 0.056 0.000 1.035 407 Q CA 0.249 56.085 55.803 0.055 0.000 0.908 407 Q CB 0.548 29.311 28.738 0.042 0.000 1.280 407 Q HN 0.688 nan 8.270 nan 0.000 0.455 408 D N 1.351 121.787 120.400 0.060 0.000 2.423 408 D HA -0.000 4.640 4.640 0.001 0.000 0.238 408 D C 0.402 176.727 176.300 0.043 0.000 1.142 408 D CA 0.260 54.295 54.000 0.059 0.000 0.884 408 D CB 0.818 41.655 40.800 0.062 0.000 1.199 408 D HN 0.266 nan 8.370 nan 0.000 0.438 409 K N 0.000 120.424 120.400 0.040 0.000 2.780 409 K HA 0.000 4.321 4.320 0.001 0.000 0.191 409 K CA 0.000 56.304 56.287 0.029 0.000 0.838 409 K CB 0.000 32.514 32.500 0.024 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543