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 1bug_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 P HA 0.598 nan 4.420 nan 0.000 0.290 2 P C -0.613 176.676 177.300 -0.017 0.000 1.283 2 P CA -0.403 62.718 63.100 0.035 0.000 0.869 2 P CB 1.034 32.738 31.700 0.006 0.000 1.100 3 I N -0.335 120.212 120.570 -0.040 0.000 2.588 3 I HA 0.230 4.401 4.170 0.000 0.000 0.283 3 I C -0.040 176.018 176.117 -0.099 0.000 1.119 3 I CA 0.315 61.567 61.300 -0.079 0.000 1.419 3 I CB -0.042 37.916 38.000 -0.069 0.000 1.394 3 I HN 0.272 nan 8.210 nan 0.000 0.562 4 Q N 4.543 124.301 119.800 -0.070 0.000 2.241 4 Q HA 0.769 5.110 4.340 0.000 0.000 0.262 4 Q C -0.306 175.631 176.000 -0.105 0.000 1.014 4 Q CA -1.172 54.572 55.803 -0.100 0.000 0.885 4 Q CB 1.467 30.171 28.738 -0.055 0.000 1.311 4 Q HN 0.966 nan 8.270 nan 0.000 0.461 5 A N 2.619 125.363 122.820 -0.127 0.000 2.546 5 A HA 0.227 4.547 4.320 0.000 0.000 0.243 5 A C -1.938 175.546 177.584 -0.168 0.000 1.063 5 A CA -0.755 51.215 52.037 -0.111 0.000 0.757 5 A CB -0.652 18.278 19.000 -0.116 0.000 0.991 5 A HN 0.454 nan 8.150 nan 0.000 0.503 6 P HA 0.100 nan 4.420 nan 0.000 0.271 6 P C -0.682 176.412 177.300 -0.343 0.000 1.244 6 P CA -0.097 62.715 63.100 -0.480 0.000 0.793 6 P CB 0.526 31.441 31.700 -1.308 0.000 0.984 7 E N 0.899 120.970 120.200 -0.214 0.000 2.081 7 E HA 0.198 4.549 4.350 0.000 0.000 0.281 7 E C 1.106 177.693 176.600 -0.022 0.000 0.986 7 E CA -0.499 55.844 56.400 -0.094 0.000 0.796 7 E CB 0.768 30.447 29.700 -0.035 0.000 1.085 7 E HN 0.350 nan 8.360 nan 0.000 0.398 8 I N 1.838 122.404 120.570 -0.007 0.000 2.264 8 I HA -0.303 3.867 4.170 0.000 0.000 0.248 8 I C 2.498 178.681 176.117 0.111 0.000 1.111 8 I CA 1.420 62.783 61.300 0.105 0.000 1.382 8 I CB -0.235 37.826 38.000 0.101 0.000 1.060 8 I HN 0.450 nan 8.210 nan 0.000 0.418 9 S N 0.545 116.283 115.700 0.063 0.000 2.481 9 S HA -0.098 4.372 4.470 0.000 0.000 0.231 9 S C 1.361 175.990 174.600 0.049 0.000 0.996 9 S CA 0.632 58.862 58.200 0.051 0.000 0.942 9 S CB -0.214 63.005 63.200 0.031 0.000 0.768 9 S HN 0.424 nan 8.310 nan 0.000 0.520 10 K N 0.807 121.244 120.400 0.063 0.000 2.832 10 K HA 0.301 4.622 4.320 0.000 0.000 0.211 10 K C -0.549 176.106 176.600 0.092 0.000 1.112 10 K CA -0.397 55.925 56.287 0.058 0.000 1.108 10 K CB 0.252 32.777 32.500 0.042 0.000 0.899 10 K HN 0.373 nan 8.250 nan 0.000 0.464 11 c N 1.370 120.027 118.600 0.094 0.000 2.632 11 c HA 0.163 4.733 4.570 0.000 0.000 0.415 11 c C 0.842 174.905 174.090 -0.046 0.000 1.332 11 c CA -0.527 55.819 56.329 0.029 0.000 1.874 11 c CB -0.186 42.323 42.510 -0.003 0.000 2.596 11 c HN 0.259 nan 8.230 nan 0.000 0.590 12 V N 8.106 127.961 119.914 -0.098 0.000 2.421 12 V HA 0.199 4.320 4.120 0.000 0.000 0.271 12 V C 0.271 176.310 176.094 -0.093 0.000 1.031 12 V CA 0.297 62.550 62.300 -0.078 0.000 1.032 12 V CB 0.542 32.320 31.823 -0.075 0.000 1.009 12 V HN 0.721 nan 8.190 nan 0.000 0.477 13 V N 8.062 127.940 119.914 -0.060 0.000 2.409 13 V HA 0.446 4.566 4.120 0.000 0.000 0.291 13 V C -1.213 174.854 176.094 -0.045 0.000 1.020 13 V CA -1.247 61.021 62.300 -0.054 0.000 0.848 13 V CB 1.538 33.339 31.823 -0.038 0.000 0.990 13 V HN 0.796 nan 8.190 nan 0.000 0.430 14 P HA 0.399 nan 4.420 nan 0.000 0.277 14 P C -2.873 174.381 177.300 -0.077 0.000 1.276 14 P CA -1.681 61.382 63.100 -0.062 0.000 0.788 14 P CB 0.145 31.806 31.700 -0.065 0.000 1.114 15 P HA 0.020 nan 4.420 nan 0.000 0.269 15 P C 0.619 177.870 177.300 -0.082 0.000 1.209 15 P CA 0.242 63.277 63.100 -0.108 0.000 0.776 15 P CB 0.061 31.698 31.700 -0.105 0.000 0.876 16 A N 2.815 125.591 122.820 -0.073 0.000 2.194 16 A HA -0.156 4.165 4.320 0.000 0.000 0.220 16 A C 0.582 178.137 177.584 -0.048 0.000 1.162 16 A CA 2.035 54.042 52.037 -0.050 0.000 0.674 16 A CB -1.159 17.822 19.000 -0.033 0.000 0.789 16 A HN 0.727 nan 8.150 nan 0.000 0.470 17 D N -2.798 117.570 120.400 -0.054 0.000 3.404 17 D HA 0.325 4.966 4.640 0.000 0.000 0.329 17 D C -0.431 175.825 176.300 -0.073 0.000 1.421 17 D CA -0.520 53.445 54.000 -0.058 0.000 0.742 17 D CB -0.915 39.856 40.800 -0.047 0.000 1.290 17 D HN 0.152 nan 8.370 nan 0.000 0.600 18 L N 1.304 122.467 121.223 -0.100 0.000 2.417 18 L HA 0.546 4.886 4.340 0.000 0.000 0.268 18 L C -2.171 174.580 176.870 -0.197 0.000 1.158 18 L CA -1.180 53.561 54.840 -0.165 0.000 0.819 18 L CB 0.364 42.301 42.059 -0.204 0.000 1.112 18 L HN 0.023 nan 8.230 nan 0.000 0.458 19 P HA 0.328 nan 4.420 nan 0.000 0.282 19 P C -2.726 174.458 177.300 -0.193 0.000 1.249 19 P CA -1.719 61.270 63.100 -0.185 0.000 0.806 19 P CB 0.188 31.825 31.700 -0.105 0.000 0.984 20 P HA 0.123 nan 4.420 nan 0.000 0.263 20 P C 0.956 178.207 177.300 -0.082 0.000 1.195 20 P CA 1.214 64.258 63.100 -0.094 0.000 0.762 20 P CB -0.142 31.520 31.700 -0.062 0.000 0.799 21 G N 2.263 111.014 108.800 -0.082 0.000 2.159 21 G HA2 -0.130 3.830 3.960 0.000 0.000 0.227 21 G HA3 -0.130 3.830 3.960 0.000 0.000 0.227 21 G C 0.407 175.279 174.900 -0.046 0.000 0.986 21 G CA -0.184 44.889 45.100 -0.045 0.000 0.651 21 G HN 0.823 nan 8.290 nan 0.000 0.523 22 A N 0.485 123.200 122.820 -0.176 0.000 2.546 22 A HA 0.526 4.847 4.320 0.000 0.000 0.243 22 A C 1.922 179.494 177.584 -0.019 0.000 1.063 22 A CA 0.807 52.666 52.037 -0.297 0.000 0.757 22 A CB 0.377 18.942 19.000 -0.725 0.000 0.991 22 A HN 1.649 nan 8.150 nan 0.000 0.503 23 V N 1.858 121.893 119.914 0.201 0.000 3.026 23 V HA 0.035 4.155 4.120 0.000 0.000 0.265 23 V C 0.937 177.100 176.094 0.115 0.000 1.121 23 V CA 1.423 63.812 62.300 0.150 0.000 1.142 23 V CB -2.335 29.591 31.823 0.171 0.000 0.730 23 V HN 1.166 nan 8.190 nan 0.000 0.503 24 V N -0.955 119.043 119.914 0.140 0.000 3.046 24 V HA 0.845 4.965 4.120 0.000 0.000 0.316 24 V C -0.122 175.974 176.094 0.003 0.000 1.104 24 V CA -0.054 62.301 62.300 0.092 0.000 1.006 24 V CB 1.882 33.810 31.823 0.174 0.000 1.058 24 V HN 0.470 nan 8.190 nan 0.000 0.440 25 D N -0.397 120.002 120.400 -0.003 0.000 2.594 25 D HA 0.273 4.913 4.640 0.000 0.000 0.256 25 D C -0.283 175.999 176.300 -0.029 0.000 1.393 25 D CA 0.023 54.001 54.000 -0.037 0.000 0.797 25 D CB -0.177 40.602 40.800 -0.036 0.000 1.110 25 D HN 0.869 nan 8.370 nan 0.000 0.495 26 N N -0.672 118.024 118.700 -0.008 0.000 2.666 26 N HA 0.191 4.931 4.740 0.000 0.000 0.260 26 N C -1.426 174.090 175.510 0.011 0.000 1.077 26 N CA -0.661 52.381 53.050 -0.012 0.000 1.026 26 N CB 1.243 39.726 38.487 -0.008 0.000 1.653 26 N HN 0.088 nan 8.380 nan 0.000 0.533 27 c N 2.556 121.148 118.600 -0.014 0.000 2.742 27 c HA 0.414 4.984 4.570 0.000 0.000 0.283 27 c C -0.005 174.076 174.090 -0.016 0.000 1.451 27 c CA -0.506 55.829 56.329 0.010 0.000 1.785 27 c CB -1.992 40.524 42.510 0.010 0.000 2.664 27 c HN 0.710 nan 8.230 nan 0.000 0.544 28 c N 4.081 122.671 118.600 -0.017 0.000 2.435 28 c HA 0.419 4.990 4.570 0.000 0.000 0.375 28 c C -1.188 172.943 174.090 0.068 0.000 1.281 28 c CA -0.996 55.337 56.329 0.006 0.000 1.963 28 c CB -0.034 42.471 42.510 -0.007 0.000 2.490 28 c HN 0.504 nan 8.230 nan 0.000 0.557 29 P HA 0.248 nan 4.420 nan 0.000 0.273 29 P C -2.666 174.683 177.300 0.082 0.000 1.250 29 P CA -0.851 62.325 63.100 0.128 0.000 0.793 29 P CB -0.357 31.526 31.700 0.304 0.000 1.011 30 P HA -0.006 nan 4.420 nan 0.000 0.269 30 P C -0.331 177.041 177.300 0.121 0.000 1.217 30 P CA 0.002 63.094 63.100 -0.013 0.000 0.783 30 P CB 0.260 31.876 31.700 -0.141 0.000 0.898 31 V N 2.378 122.358 119.914 0.109 0.000 2.408 31 V HA 0.458 4.578 4.120 0.000 0.000 0.267 31 V C 0.030 176.215 176.094 0.153 0.000 1.047 31 V CA -0.310 62.068 62.300 0.131 0.000 0.937 31 V CB -0.256 31.616 31.823 0.081 0.000 0.999 31 V HN 0.658 nan 8.190 nan 0.000 0.472 32 A N 4.997 127.927 122.820 0.183 0.000 2.316 32 A HA 0.597 4.917 4.320 0.000 0.000 0.284 32 A C 1.152 178.776 177.584 0.066 0.000 1.115 32 A CA 0.214 52.337 52.037 0.144 0.000 0.812 32 A CB 0.971 20.021 19.000 0.084 0.000 1.064 32 A HN 1.186 nan 8.150 nan 0.000 0.489 33 S N 1.336 117.070 115.700 0.057 0.000 2.371 33 S HA -0.020 4.450 4.470 0.000 0.000 0.219 33 S C 0.608 175.218 174.600 0.017 0.000 1.040 33 S CA 0.601 58.822 58.200 0.034 0.000 0.958 33 S CB -0.346 62.876 63.200 0.037 0.000 0.860 33 S HN 0.927 nan 8.310 nan 0.000 0.487 34 N N 1.012 119.720 118.700 0.013 0.000 2.354 34 N HA 0.495 5.236 4.740 0.000 0.000 0.287 34 N C -1.799 173.696 175.510 -0.025 0.000 1.016 34 N CA -0.605 52.444 53.050 -0.002 0.000 0.871 34 N CB 1.288 39.781 38.487 0.008 0.000 1.299 34 N HN 0.119 nan 8.380 nan 0.000 0.482 35 I N 1.466 122.011 120.570 -0.041 0.000 2.412 35 I HA 0.344 4.515 4.170 0.000 0.000 0.296 35 I C 0.190 176.284 176.117 -0.038 0.000 0.987 35 I CA -0.900 60.355 61.300 -0.075 0.000 1.180 35 I CB 1.845 39.791 38.000 -0.090 0.000 1.340 35 I HN 0.494 nan 8.210 nan 0.000 0.455 36 V N 1.665 121.564 119.914 -0.025 0.000 2.769 36 V HA 0.591 4.711 4.120 0.000 0.000 0.312 36 V C -0.468 175.651 176.094 0.041 0.000 1.058 36 V CA -0.905 61.407 62.300 0.019 0.000 0.952 36 V CB 1.813 33.667 31.823 0.051 0.000 1.019 36 V HN 0.549 nan 8.190 nan 0.000 0.445 37 D N 2.191 122.622 120.400 0.052 0.000 2.339 37 D HA 0.178 4.818 4.640 0.000 0.000 0.256 37 D C -0.818 175.570 176.300 0.147 0.000 1.214 37 D CA 0.267 54.307 54.000 0.068 0.000 0.877 37 D CB 1.057 41.878 40.800 0.035 0.000 1.111 37 D HN 0.697 nan 8.370 nan 0.000 0.478 38 Y N 3.551 123.860 120.300 0.014 0.000 2.442 38 Y HA 0.034 4.584 4.550 0.000 0.000 0.330 38 Y C 0.424 176.378 175.900 0.089 0.000 1.129 38 Y CA -0.294 57.851 58.100 0.075 0.000 1.365 38 Y CB 0.506 39.028 38.460 0.103 0.000 1.233 38 Y HN 0.191 nan 8.280 nan 0.000 0.529 39 K N 6.583 126.812 120.400 -0.285 0.000 2.413 39 K HA 0.479 4.799 4.320 0.000 0.000 0.257 39 K C -1.322 174.967 176.600 -0.518 0.000 0.946 39 K CA -0.763 55.372 56.287 -0.253 0.000 0.823 39 K CB 1.446 33.877 32.500 -0.116 0.000 1.109 39 K HN 0.589 nan 8.250 nan 0.000 0.427 40 L N 4.254 125.270 121.223 -0.346 0.000 2.514 40 L HA 0.094 4.434 4.340 0.000 0.000 0.280 40 L C -1.314 175.456 176.870 -0.167 0.000 1.223 40 L CA -1.130 53.543 54.840 -0.277 0.000 0.864 40 L CB -0.197 41.803 42.059 -0.098 0.000 1.118 40 L HN 0.624 nan 8.230 nan 0.000 0.494 41 P HA 0.214 nan 4.420 nan 0.000 0.279 41 P C -1.063 176.242 177.300 0.009 0.000 1.282 41 P CA -0.682 62.415 63.100 -0.005 0.000 0.788 41 P CB 0.744 32.488 31.700 0.074 0.000 1.139 42 A N 0.443 123.272 122.820 0.014 0.000 2.409 42 A HA 0.273 4.594 4.320 0.000 0.000 0.262 42 A C 0.342 177.939 177.584 0.021 0.000 1.113 42 A CA -0.534 51.509 52.037 0.010 0.000 0.790 42 A CB -0.382 18.623 19.000 0.008 0.000 1.046 42 A HN 0.312 nan 8.150 nan 0.000 0.496 43 V N 4.739 124.660 119.914 0.013 0.000 2.302 43 V HA 0.008 4.129 4.120 0.000 0.000 0.244 43 V C 1.715 177.816 176.094 0.011 0.000 1.160 43 V CA 0.868 63.179 62.300 0.018 0.000 1.127 43 V CB -1.064 30.761 31.823 0.004 0.000 1.253 43 V HN 1.137 nan 8.190 nan 0.000 0.496 44 T N 0.685 115.249 114.554 0.018 0.000 2.770 44 T HA -0.047 4.303 4.350 0.000 0.000 0.263 44 T C 0.842 175.547 174.700 0.010 0.000 1.039 44 T CA 0.795 62.902 62.100 0.013 0.000 1.142 44 T CB -0.016 68.863 68.868 0.017 0.000 0.868 44 T HN 0.516 nan 8.240 nan 0.000 0.435 45 T N 2.346 116.909 114.554 0.015 0.000 2.840 45 T HA 0.614 4.965 4.350 0.000 0.000 0.287 45 T C -0.569 174.138 174.700 0.012 0.000 0.991 45 T CA -0.721 61.385 62.100 0.011 0.000 0.964 45 T CB 1.777 70.653 68.868 0.013 0.000 0.954 45 T HN 0.267 nan 8.240 nan 0.000 0.438 46 M N 3.192 122.793 119.600 0.002 0.000 2.232 46 M HA 0.324 4.804 4.480 0.000 0.000 0.321 46 M C -0.302 175.998 176.300 -0.000 0.000 1.101 46 M CA 0.581 55.881 55.300 -0.000 0.000 1.181 46 M CB 0.183 32.773 32.600 -0.017 0.000 1.432 46 M HN 0.378 nan 8.290 nan 0.000 0.457 47 K N 1.854 122.258 120.400 0.007 0.000 2.316 47 K HA 0.675 4.996 4.320 0.000 0.000 0.251 47 K C -1.735 174.837 176.600 -0.046 0.000 0.934 47 K CA -0.934 55.340 56.287 -0.022 0.000 0.802 47 K CB 2.033 34.523 32.500 -0.016 0.000 1.171 47 K HN 0.491 nan 8.250 nan 0.000 0.426 48 V N 2.764 122.623 119.914 -0.093 0.000 2.448 48 V HA 0.403 4.523 4.120 0.000 0.000 0.295 48 V C -0.300 175.705 176.094 -0.149 0.000 1.025 48 V CA -0.953 61.291 62.300 -0.092 0.000 0.859 48 V CB 1.401 33.189 31.823 -0.060 0.000 0.988 48 V HN 0.647 nan 8.190 nan 0.000 0.431 49 R N 5.861 126.272 120.500 -0.148 0.000 2.230 49 R HA 0.340 4.681 4.340 0.000 0.000 0.337 49 R C -2.509 173.877 176.300 0.143 0.000 1.063 49 R CA -1.582 54.450 56.100 -0.112 0.000 0.935 49 R CB 1.358 31.524 30.300 -0.225 0.000 1.121 49 R HN 0.510 nan 8.270 nan 0.000 0.486 50 P HA 0.033 nan 4.420 nan 0.000 0.275 50 P C -0.638 176.271 177.300 -0.652 0.000 1.228 50 P CA -0.247 62.721 63.100 -0.219 0.000 0.786 50 P CB 1.073 32.628 31.700 -0.242 0.000 0.927 51 A N 2.943 125.239 122.820 -0.873 0.000 2.488 51 A HA 0.371 4.691 4.320 0.000 0.000 0.249 51 A C 1.692 179.078 177.584 -0.330 0.000 1.083 51 A CA 0.272 51.694 52.037 -1.024 0.000 0.768 51 A CB -0.313 18.420 19.000 -0.444 0.000 1.017 51 A HN 0.634 nan 8.150 nan 0.000 0.496 52 A N 2.202 124.975 122.820 -0.078 0.000 1.849 52 A HA -0.215 4.106 4.320 0.000 0.000 0.217 52 A C 1.634 179.403 177.584 0.308 0.000 1.202 52 A CA 2.049 54.226 52.037 0.233 0.000 0.629 52 A CB -1.625 17.565 19.000 0.318 0.000 0.834 52 A HN 1.342 nan 8.150 nan 0.000 0.447 53 H N -0.755 118.389 119.070 0.124 0.000 2.568 53 H HA 0.120 4.676 4.556 0.000 0.000 0.287 53 H C 0.633 176.000 175.328 0.066 0.000 1.084 53 H CA 1.130 57.251 56.048 0.120 0.000 1.203 53 H CB -0.638 29.189 29.762 0.107 0.000 1.319 53 H HN 0.426 nan 8.280 nan 0.000 0.628 54 T N -2.539 111.889 114.554 -0.211 0.000 3.641 54 T HA 0.256 4.606 4.350 0.000 0.000 0.313 54 T C -0.086 174.519 174.700 -0.160 0.000 0.952 54 T CA -0.697 61.257 62.100 -0.242 0.000 1.004 54 T CB -0.324 68.320 68.868 -0.374 0.000 1.209 54 T HN 0.207 nan 8.240 nan 0.000 0.493 55 M N 3.503 123.026 119.600 -0.129 0.000 2.209 55 M HA 0.413 4.893 4.480 0.000 0.000 0.355 55 M C -0.160 176.049 176.300 -0.151 0.000 1.171 55 M CA -0.851 54.341 55.300 -0.180 0.000 1.069 55 M CB 1.068 33.489 32.600 -0.299 0.000 1.622 55 M HN 0.308 nan 8.290 nan 0.000 0.459 56 D N 3.181 123.507 120.400 -0.124 0.000 2.354 56 D HA 0.154 4.794 4.640 0.000 0.000 0.247 56 D C 0.347 176.590 176.300 -0.096 0.000 1.138 56 D CA -0.382 53.566 54.000 -0.086 0.000 0.958 56 D CB 1.240 42.002 40.800 -0.063 0.000 1.144 56 D HN 0.518 nan 8.370 nan 0.000 0.458 57 K N 0.049 120.413 120.400 -0.060 0.000 2.015 57 K HA -0.233 4.087 4.320 0.000 0.000 0.220 57 K C 1.410 177.981 176.600 -0.048 0.000 1.055 57 K CA 2.365 58.624 56.287 -0.047 0.000 0.951 57 K CB -0.306 32.181 32.500 -0.021 0.000 0.725 57 K HN 0.453 nan 8.250 nan 0.000 0.449 58 D N -0.008 120.371 120.400 -0.036 0.000 2.149 58 D HA -0.193 4.447 4.640 0.000 0.000 0.194 58 D C 1.704 177.990 176.300 -0.023 0.000 1.001 58 D CA 1.548 55.535 54.000 -0.022 0.000 0.849 58 D CB -0.244 40.544 40.800 -0.019 0.000 0.939 58 D HN 0.333 nan 8.370 nan 0.000 0.449 59 A N 0.320 123.105 122.820 -0.057 0.000 1.877 59 A HA -0.130 4.190 4.320 0.000 0.000 0.216 59 A C 2.346 179.897 177.584 -0.055 0.000 1.186 59 A CA 0.983 52.978 52.037 -0.071 0.000 0.620 59 A CB -0.735 18.182 19.000 -0.139 0.000 0.822 59 A HN 0.199 nan 8.150 nan 0.000 0.443 60 I N -0.175 120.312 120.570 -0.139 0.000 2.179 60 I HA -0.298 3.872 4.170 0.000 0.000 0.242 60 I C 2.980 179.107 176.117 0.016 0.000 1.088 60 I CA 1.131 62.326 61.300 -0.175 0.000 1.357 60 I CB -0.349 37.456 38.000 -0.325 0.000 1.051 60 I HN 0.359 nan 8.210 nan 0.000 0.409 61 A N 0.305 123.130 122.820 0.009 0.000 1.978 61 A HA -0.275 4.045 4.320 0.000 0.000 0.220 61 A C 2.373 179.995 177.584 0.065 0.000 1.170 61 A CA 1.888 53.944 52.037 0.031 0.000 0.636 61 A CB -0.522 18.486 19.000 0.013 0.000 0.810 61 A HN 0.364 nan 8.150 nan 0.000 0.448 62 K N -1.843 118.619 120.400 0.103 0.000 2.103 62 K HA -0.079 4.241 4.320 0.000 0.000 0.204 62 K C 1.792 178.544 176.600 0.253 0.000 1.052 62 K CA 1.098 57.471 56.287 0.143 0.000 0.945 62 K CB -0.257 32.346 32.500 0.171 0.000 0.722 62 K HN 0.401 nan 8.250 nan 0.000 0.443 63 F N 1.758 121.802 119.950 0.157 0.000 2.060 63 F HA -0.091 4.436 4.527 0.000 0.000 0.295 63 F C 2.068 177.938 175.800 0.116 0.000 1.120 63 F CA 1.284 59.434 58.000 0.250 0.000 1.205 63 F CB -1.103 38.038 39.000 0.234 0.000 0.986 63 F HN 0.052 nan 8.300 nan 0.000 0.470 64 A N 0.377 123.211 122.820 0.024 0.000 1.892 64 A HA -0.318 4.002 4.320 0.000 0.000 0.218 64 A C 2.239 179.775 177.584 -0.079 0.000 1.188 64 A CA 2.467 54.436 52.037 -0.114 0.000 0.631 64 A CB -0.988 17.993 19.000 -0.032 0.000 0.822 64 A HN 0.388 nan 8.150 nan 0.000 0.447 65 K N 0.114 120.500 120.400 -0.024 0.000 2.032 65 K HA -0.055 4.266 4.320 0.000 0.000 0.209 65 K C 2.025 178.581 176.600 -0.073 0.000 1.048 65 K CA 1.890 58.153 56.287 -0.041 0.000 0.927 65 K CB -0.742 31.745 32.500 -0.020 0.000 0.712 65 K HN 0.359 nan 8.250 nan 0.000 0.441 66 A N 0.147 122.916 122.820 -0.086 0.000 1.892 66 A HA -0.162 4.158 4.320 0.000 0.000 0.218 66 A C 2.371 179.872 177.584 -0.138 0.000 1.188 66 A CA 2.200 54.138 52.037 -0.165 0.000 0.631 66 A CB -0.995 17.812 19.000 -0.322 0.000 0.822 66 A HN 0.142 nan 8.150 nan 0.000 0.447 67 V N 0.269 120.113 119.914 -0.117 0.000 2.295 67 V HA -0.298 3.823 4.120 0.000 0.000 0.246 67 V C 2.565 178.573 176.094 -0.144 0.000 1.049 67 V CA 2.329 64.560 62.300 -0.115 0.000 1.024 67 V CB -0.872 30.843 31.823 -0.179 0.000 0.648 67 V HN 0.811 nan 8.190 nan 0.000 0.447 68 E N -0.016 120.102 120.200 -0.137 0.000 2.097 68 E HA -0.262 4.089 4.350 0.000 0.000 0.196 68 E C 2.118 178.666 176.600 -0.087 0.000 1.000 68 E CA 1.486 57.817 56.400 -0.115 0.000 0.804 68 E CB -0.065 29.585 29.700 -0.083 0.000 0.740 68 E HN 0.395 nan 8.360 nan 0.000 0.454 69 L N 0.447 121.621 121.223 -0.081 0.000 2.156 69 L HA -0.059 4.281 4.340 0.000 0.000 0.208 69 L C 2.455 179.291 176.870 -0.057 0.000 1.095 69 L CA 1.270 56.071 54.840 -0.065 0.000 0.770 69 L CB -1.007 41.008 42.059 -0.074 0.000 0.914 69 L HN 0.367 nan 8.230 nan 0.000 0.439 70 M N -0.557 119.003 119.600 -0.067 0.000 2.132 70 M HA -0.223 4.257 4.480 0.000 0.000 0.263 70 M C 2.113 178.433 176.300 0.034 0.000 1.065 70 M CA 1.614 56.895 55.300 -0.032 0.000 1.122 70 M CB 0.032 32.616 32.600 -0.026 0.000 1.365 70 M HN 0.117 nan 8.290 nan 0.000 0.411 71 K N -0.300 120.093 120.400 -0.010 0.000 2.155 71 K HA -0.026 4.294 4.320 0.000 0.000 0.203 71 K C 1.732 178.355 176.600 0.039 0.000 1.052 71 K CA 1.168 57.460 56.287 0.009 0.000 0.948 71 K CB -0.135 32.281 32.500 -0.142 0.000 0.728 71 K HN 0.335 nan 8.250 nan 0.000 0.448 72 A N 1.311 124.133 122.820 0.003 0.000 2.168 72 A HA 0.042 4.363 4.320 0.000 0.000 0.215 72 A C 0.938 178.534 177.584 0.019 0.000 1.152 72 A CA 0.273 52.315 52.037 0.008 0.000 0.716 72 A CB -0.353 18.641 19.000 -0.011 0.000 0.794 72 A HN 0.101 nan 8.150 nan 0.000 0.465 73 L N 0.244 121.482 121.223 0.025 0.000 2.467 73 L HA 0.170 4.510 4.340 0.000 0.000 0.270 73 L C -2.135 174.758 176.870 0.039 0.000 1.205 73 L CA -1.852 53.002 54.840 0.024 0.000 0.828 73 L CB -0.051 42.020 42.059 0.020 0.000 1.101 73 L HN 0.028 nan 8.230 nan 0.000 0.479 74 P HA -0.067 nan 4.420 nan 0.000 0.266 74 P C -0.066 177.262 177.300 0.046 0.000 1.193 74 P CA 0.168 63.286 63.100 0.030 0.000 0.770 74 P CB 0.696 32.406 31.700 0.017 0.000 0.836 75 A N 2.920 125.772 122.820 0.053 0.000 2.015 75 A HA -0.165 4.155 4.320 0.000 0.000 0.219 75 A C 1.222 178.837 177.584 0.052 0.000 1.163 75 A CA 1.774 53.855 52.037 0.073 0.000 0.646 75 A CB -1.038 18.002 19.000 0.066 0.000 0.806 75 A HN 0.646 nan 8.150 nan 0.000 0.448 76 D N -0.586 119.829 120.400 0.025 0.000 2.319 76 D HA 0.060 4.700 4.640 0.000 0.000 0.230 76 D C -0.073 176.211 176.300 -0.027 0.000 1.094 76 D CA -0.212 53.790 54.000 0.002 0.000 0.856 76 D CB -0.232 40.568 40.800 0.000 0.000 0.915 76 D HN 0.278 nan 8.370 nan 0.000 0.517 77 D N 1.029 121.420 120.400 -0.015 0.000 2.210 77 D HA 0.077 4.717 4.640 0.000 0.000 0.249 77 D C -1.397 174.859 176.300 -0.074 0.000 1.078 77 D CA -1.923 52.051 54.000 -0.044 0.000 0.875 77 D CB 2.388 43.182 40.800 -0.009 0.000 1.175 77 D HN -0.090 nan 8.370 nan 0.000 0.440 78 P HA -0.069 nan 4.420 nan 0.000 0.226 78 P C 0.784 178.061 177.300 -0.038 0.000 1.153 78 P CA 0.709 63.657 63.100 -0.253 0.000 0.777 78 P CB 0.439 31.671 31.700 -0.781 0.000 0.794 79 R N -0.796 119.695 120.500 -0.015 0.000 2.280 79 R HA 0.076 4.416 4.340 0.000 0.000 0.195 79 R C 0.973 177.277 176.300 0.008 0.000 0.935 79 R CA -0.282 55.824 56.100 0.010 0.000 1.033 79 R CB -0.629 29.670 30.300 -0.002 0.000 0.964 79 R HN 0.186 nan 8.270 nan 0.000 0.489 80 N N 1.080 119.804 118.700 0.040 0.000 2.353 80 N HA -0.171 4.569 4.740 0.000 0.000 0.248 80 N C 0.747 176.334 175.510 0.128 0.000 1.240 80 N CA -0.035 53.072 53.050 0.095 0.000 0.862 80 N CB 0.355 38.918 38.487 0.127 0.000 1.086 80 N HN -0.014 nan 8.380 nan 0.000 0.453 81 F N 3.514 123.439 119.950 -0.040 0.000 2.111 81 F HA -0.288 4.239 4.527 0.000 0.000 0.300 81 F C 0.898 176.601 175.800 -0.162 0.000 1.088 81 F CA 1.727 59.644 58.000 -0.137 0.000 1.243 81 F CB -0.223 38.618 39.000 -0.265 0.000 0.996 81 F HN 0.669 nan 8.300 nan 0.000 0.483 82 Y N -0.297 120.177 120.300 0.290 0.000 2.365 82 Y HA -0.095 4.455 4.550 0.000 0.000 0.293 82 Y C 2.515 178.488 175.900 0.122 0.000 1.119 82 Y CA 0.947 59.157 58.100 0.183 0.000 1.203 82 Y CB -0.699 37.897 38.460 0.227 0.000 1.026 82 Y HN 0.065 nan 8.280 nan 0.000 0.549 83 Q N 0.057 119.997 119.800 0.233 0.000 2.084 83 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 83 Q C 1.940 178.063 176.000 0.204 0.000 0.978 83 Q CA 1.070 56.979 55.803 0.177 0.000 0.844 83 Q CB -0.284 28.518 28.738 0.107 0.000 0.898 83 Q HN 0.471 nan 8.270 nan 0.000 0.426 84 Q N -0.370 119.543 119.800 0.189 0.000 2.368 84 Q HA -0.065 4.275 4.340 0.000 0.000 0.210 84 Q C 1.637 177.863 176.000 0.376 0.000 0.982 84 Q CA 1.216 57.205 55.803 0.310 0.000 0.884 84 Q CB -0.162 28.724 28.738 0.247 0.000 0.933 84 Q HN 0.359 nan 8.270 nan 0.000 0.460 85 A N -0.396 122.543 122.820 0.198 0.000 2.044 85 A HA 0.065 4.386 4.320 0.000 0.000 0.213 85 A C 2.096 179.814 177.584 0.223 0.000 1.169 85 A CA 0.069 52.205 52.037 0.165 0.000 0.724 85 A CB -0.198 18.821 19.000 0.032 0.000 0.840 85 A HN 0.279 nan 8.150 nan 0.000 0.463 86 L N -0.225 121.137 121.223 0.232 0.000 2.083 86 L HA -0.159 4.181 4.340 0.000 0.000 0.209 86 L C 2.432 179.439 176.870 0.229 0.000 1.083 86 L CA 1.003 55.967 54.840 0.207 0.000 0.752 86 L CB -0.671 41.492 42.059 0.173 0.000 0.899 86 L HN 0.226 nan 8.230 nan 0.000 0.433 87 V N -0.595 119.500 119.914 0.302 0.000 2.324 87 V HA -0.386 3.734 4.120 0.000 0.000 0.250 87 V C 2.507 178.791 176.094 0.316 0.000 1.060 87 V CA 2.101 64.618 62.300 0.362 0.000 1.042 87 V CB -0.915 31.158 31.823 0.418 0.000 0.650 87 V HN 0.553 nan 8.190 nan 0.000 0.450 88 H N -0.891 118.249 119.070 0.117 0.000 2.353 88 H HA -0.229 4.327 4.556 0.000 0.000 0.300 88 H C 2.531 177.958 175.328 0.165 0.000 1.090 88 H CA 2.212 58.311 56.048 0.086 0.000 1.327 88 H CB -0.018 29.728 29.762 -0.026 0.000 1.383 88 H HN 0.577 nan 8.280 nan 0.000 0.508 89 c N 1.091 119.794 118.600 0.173 0.000 2.432 89 c HA -0.040 4.530 4.570 0.000 0.000 0.277 89 c C 3.141 177.262 174.090 0.052 0.000 1.249 89 c CA 1.375 57.789 56.329 0.140 0.000 1.725 89 c CB -1.412 41.219 42.510 0.203 0.000 2.028 89 c HN 0.656 nan 8.230 nan 0.000 0.477 90 A N -0.956 121.879 122.820 0.024 0.000 1.892 90 A HA -0.154 4.166 4.320 0.000 0.000 0.218 90 A C 1.898 179.386 177.584 -0.160 0.000 1.188 90 A CA 2.028 53.949 52.037 -0.193 0.000 0.631 90 A CB -1.140 17.733 19.000 -0.212 0.000 0.822 90 A HN 0.792 nan 8.150 nan 0.000 0.447 91 Y N -1.971 118.311 120.300 -0.030 0.000 2.511 91 Y HA 0.022 4.572 4.550 0.000 0.000 0.279 91 Y C 1.882 177.698 175.900 -0.141 0.000 1.157 91 Y CA 0.534 58.568 58.100 -0.110 0.000 1.300 91 Y CB 0.131 38.298 38.460 -0.487 0.000 1.052 91 Y HN 0.398 nan 8.280 nan 0.000 0.529 92 C N -0.993 118.347 119.300 0.067 0.000 3.559 92 C HA 0.222 4.682 4.460 0.000 0.000 0.314 92 C C 0.969 176.077 174.990 0.196 0.000 1.419 92 C CA -0.281 58.838 59.018 0.168 0.000 1.775 92 C CB -0.218 27.505 27.740 -0.029 0.000 2.430 92 C HN 0.404 nan 8.230 nan 0.000 0.686 93 N N 0.961 119.718 118.700 0.095 0.000 2.480 93 N HA 0.200 4.940 4.740 0.000 0.000 0.281 93 N C 0.804 176.309 175.510 -0.007 0.000 1.381 93 N CA 0.624 53.709 53.050 0.057 0.000 0.903 93 N CB 0.844 39.373 38.487 0.070 0.000 1.274 93 N HN 0.498 nan 8.380 nan 0.000 0.505 94 G N 0.847 109.646 108.800 -0.001 0.000 2.338 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.296 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.296 94 G C 0.967 175.796 174.900 -0.118 0.000 1.040 94 G CA 0.339 45.422 45.100 -0.029 0.000 1.004 94 G HN 0.475 nan 8.290 nan 0.000 0.509 95 G N -1.516 107.130 108.800 -0.257 0.000 2.985 95 G HA2 0.400 4.360 3.960 0.000 0.000 0.209 95 G HA3 0.400 4.360 3.960 0.000 0.000 0.209 95 G C 0.221 174.720 174.900 -0.669 0.000 1.165 95 G CA 0.362 45.174 45.100 -0.480 0.000 0.776 95 G HN 0.517 nan 8.290 nan 0.000 0.541 96 Y N -0.511 119.720 120.300 -0.115 0.000 2.553 96 Y HA 0.519 5.070 4.550 0.000 0.000 0.347 96 Y C -0.865 175.003 175.900 -0.054 0.000 1.019 96 Y CA -1.872 56.157 58.100 -0.119 0.000 1.032 96 Y CB 1.865 40.191 38.460 -0.224 0.000 1.284 96 Y HN -0.157 nan 8.280 nan 0.000 0.466 97 D N 0.601 121.104 120.400 0.172 0.000 2.299 97 D HA 0.312 4.953 4.640 0.000 0.000 0.243 97 D C -0.821 175.539 176.300 0.100 0.000 0.982 97 D CA -0.643 53.423 54.000 0.109 0.000 0.924 97 D CB 1.341 42.189 40.800 0.080 0.000 1.238 97 D HN 0.442 nan 8.370 nan 0.000 0.484 98 Q N 0.279 120.150 119.800 0.119 0.000 2.314 98 Q HA 0.272 4.612 4.340 0.000 0.000 0.258 98 Q C -0.398 175.689 176.000 0.145 0.000 0.954 98 Q CA -0.520 55.368 55.803 0.142 0.000 0.890 98 Q CB 1.439 30.298 28.738 0.203 0.000 1.210 98 Q HN 0.203 nan 8.270 nan 0.000 0.410 99 V N 4.859 124.831 119.914 0.095 0.000 2.450 99 V HA -0.072 4.048 4.120 0.000 0.000 0.281 99 V C 0.537 176.640 176.094 0.016 0.000 1.019 99 V CA 0.341 62.660 62.300 0.031 0.000 1.062 99 V CB -0.303 31.520 31.823 0.000 0.000 0.979 99 V HN 0.920 nan 8.190 nan 0.000 0.477 100 N N 3.253 121.866 118.700 -0.144 0.000 2.997 100 N HA -0.186 4.554 4.740 0.000 0.000 0.214 100 N C -0.381 174.589 175.510 -0.900 0.000 0.904 100 N CA 1.112 53.861 53.050 -0.502 0.000 1.021 100 N CB -1.058 37.033 38.487 -0.660 0.000 1.040 100 N HN 0.667 nan 8.380 nan 0.000 0.573 101 F N -0.871 119.066 119.950 -0.021 0.000 2.766 101 F HA 0.345 4.872 4.527 0.000 0.000 0.355 101 F C -1.979 173.816 175.800 -0.009 0.000 1.434 101 F CA -1.221 56.769 58.000 -0.017 0.000 1.139 101 F CB 1.522 40.507 39.000 -0.026 0.000 1.816 101 F HN -0.243 nan 8.300 nan 0.000 0.600 102 P HA -0.181 nan 4.420 nan 0.000 0.217 102 P C 0.897 178.243 177.300 0.077 0.000 1.151 102 P CA 1.649 64.789 63.100 0.067 0.000 0.849 102 P CB 0.277 31.991 31.700 0.023 0.000 0.787 103 D N -1.906 118.545 120.400 0.084 0.000 2.311 103 D HA -0.106 4.534 4.640 0.000 0.000 0.212 103 D C 0.743 177.088 176.300 0.075 0.000 0.972 103 D CA 1.021 55.062 54.000 0.070 0.000 0.887 103 D CB -0.138 40.702 40.800 0.067 0.000 0.915 103 D HN 0.216 nan 8.370 nan 0.000 0.497 104 Q N 0.410 120.272 119.800 0.103 0.000 2.306 104 Q HA 0.290 4.630 4.340 0.000 0.000 0.265 104 Q C -0.173 175.885 176.000 0.096 0.000 1.022 104 Q CA -0.451 55.403 55.803 0.086 0.000 0.853 104 Q CB 1.825 30.594 28.738 0.052 0.000 1.327 104 Q HN 0.377 nan 8.270 nan 0.000 0.449 105 E N 0.896 121.157 120.200 0.101 0.000 2.254 105 E HA 0.504 4.854 4.350 0.000 0.000 0.261 105 E C -0.557 176.147 176.600 0.172 0.000 1.051 105 E CA -0.685 55.786 56.400 0.118 0.000 0.902 105 E CB 1.028 30.786 29.700 0.097 0.000 1.168 105 E HN 0.432 nan 8.360 nan 0.000 0.423 106 I N 2.025 122.703 120.570 0.179 0.000 2.291 106 I HA 0.054 4.224 4.170 0.000 0.000 0.292 106 I C -0.439 175.829 176.117 0.251 0.000 1.064 106 I CA -0.257 61.185 61.300 0.237 0.000 1.269 106 I CB 0.746 38.849 38.000 0.172 0.000 1.418 106 I HN 0.503 nan 8.210 nan 0.000 0.485 107 Q N 6.089 126.084 119.800 0.325 0.000 2.413 107 Q HA 0.252 4.592 4.340 0.000 0.000 0.258 107 Q C -0.042 175.961 176.000 0.004 0.000 1.037 107 Q CA -0.306 55.575 55.803 0.132 0.000 0.764 107 Q CB 1.675 30.439 28.738 0.044 0.000 1.217 107 Q HN 0.544 nan 8.270 nan 0.000 0.490 108 V N 3.031 122.919 119.914 -0.042 0.000 2.358 108 V HA -0.149 3.971 4.120 0.000 0.000 0.246 108 V C 0.416 176.366 176.094 -0.241 0.000 1.047 108 V CA 1.451 63.616 62.300 -0.225 0.000 1.035 108 V CB -0.708 30.638 31.823 -0.796 0.000 0.658 108 V HN 0.770 nan 8.190 nan 0.000 0.452 109 H N 0.213 119.266 119.070 -0.029 0.000 2.639 109 H HA 0.249 4.805 4.556 0.000 0.000 0.373 109 H C 0.811 176.100 175.328 -0.065 0.000 1.372 109 H CA -0.039 56.017 56.048 0.013 0.000 1.448 109 H CB -0.153 29.621 29.762 0.021 0.000 1.544 109 H HN 0.222 nan 8.280 nan 0.000 0.615 110 N N 0.567 119.285 118.700 0.030 0.000 2.667 110 N HA -0.195 4.545 4.740 0.000 0.000 0.263 110 N C -1.116 174.331 175.510 -0.104 0.000 1.038 110 N CA 1.179 54.195 53.050 -0.056 0.000 0.749 110 N CB -1.114 37.350 38.487 -0.039 0.000 0.892 110 N HN 0.739 nan 8.380 nan 0.000 0.546 111 S N -1.888 113.801 115.700 -0.018 0.000 2.688 111 S HA 0.275 4.746 4.470 0.000 0.000 0.269 111 S C 0.310 175.106 174.600 0.326 0.000 1.060 111 S CA -0.669 57.553 58.200 0.037 0.000 0.844 111 S CB 0.141 63.258 63.200 -0.138 0.000 1.095 111 S HN 0.348 nan 8.310 nan 0.000 0.466 112 W N 0.684 122.070 121.300 0.144 0.000 2.747 112 W HA 0.277 4.937 4.660 0.000 0.000 0.244 112 W C 0.578 177.381 176.519 0.474 0.000 1.270 112 W CA -0.009 57.479 57.345 0.238 0.000 1.333 112 W CB -1.525 27.873 29.460 -0.104 0.000 1.139 112 W HN 0.486 nan 8.180 nan 0.000 0.662 113 L N -0.058 121.658 121.223 0.822 0.000 2.418 113 L HA 0.046 4.386 4.340 0.000 0.000 0.218 113 L C 2.337 179.447 176.870 0.400 0.000 1.125 113 L CA 0.704 55.914 54.840 0.617 0.000 0.835 113 L CB -1.101 41.336 42.059 0.631 0.000 0.953 113 L HN -0.063 nan 8.230 nan 0.000 0.454 114 F N 0.350 120.398 119.950 0.164 0.000 2.005 114 F HA -0.341 4.186 4.527 0.000 0.000 0.297 114 F C 2.218 178.054 175.800 0.060 0.000 1.175 114 F CA 1.900 59.916 58.000 0.026 0.000 1.192 114 F CB -1.019 37.862 39.000 -0.197 0.000 0.953 114 F HN 0.045 nan 8.300 nan 0.000 0.504 115 F N 0.402 120.051 119.950 -0.502 0.000 2.087 115 F HA -0.189 4.338 4.527 0.000 0.000 0.299 115 F C -0.298 175.297 175.800 -0.343 0.000 1.100 115 F CA 2.340 59.916 58.000 -0.707 0.000 1.226 115 F CB -2.407 35.893 39.000 -1.166 0.000 0.983 115 F HN 0.119 nan 8.300 nan 0.000 0.479 116 P HA -0.187 nan 4.420 nan 0.000 0.217 116 P C 1.681 179.150 177.300 0.281 0.000 1.150 116 P CA 1.254 64.497 63.100 0.238 0.000 0.832 116 P CB -0.206 31.657 31.700 0.271 0.000 0.787 117 F N 0.462 120.324 119.950 -0.147 0.000 2.026 117 F HA -0.246 4.281 4.527 0.000 0.000 0.296 117 F C 2.179 177.749 175.800 -0.383 0.000 1.133 117 F CA 1.911 59.538 58.000 -0.623 0.000 1.188 117 F CB -1.188 37.210 39.000 -1.003 0.000 0.968 117 F HN 0.006 nan 8.300 nan 0.000 0.476 118 H N -0.602 118.361 119.070 -0.178 0.000 2.387 118 H HA -0.133 4.423 4.556 0.000 0.000 0.299 118 H C 2.295 177.611 175.328 -0.021 0.000 1.099 118 H CA 1.863 57.849 56.048 -0.103 0.000 1.315 118 H CB -0.439 29.289 29.762 -0.057 0.000 1.380 118 H HN 0.255 nan 8.280 nan 0.000 0.513 119 R N 0.178 120.719 120.500 0.068 0.000 2.105 119 R HA -0.193 4.148 4.340 0.000 0.000 0.239 119 R C 1.444 177.694 176.300 -0.082 0.000 1.135 119 R CA 1.785 57.931 56.100 0.077 0.000 0.967 119 R CB -0.393 30.001 30.300 0.156 0.000 0.861 119 R HN 0.438 nan 8.270 nan 0.000 0.442 120 W N -0.850 120.382 121.300 -0.114 0.000 2.453 120 W HA -0.095 4.565 4.660 0.000 0.000 0.289 120 W C 2.048 178.311 176.519 -0.427 0.000 1.215 120 W CA 0.371 57.550 57.345 -0.278 0.000 1.297 120 W CB -0.334 28.962 29.460 -0.274 0.000 1.113 120 W HN 0.131 nan 8.180 nan 0.000 0.551 121 Y N 0.934 120.992 120.300 -0.404 0.000 2.181 121 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 121 Y C 1.972 177.910 175.900 0.063 0.000 1.146 121 Y CA 1.624 59.536 58.100 -0.314 0.000 1.164 121 Y CB -0.785 37.436 38.460 -0.399 0.000 0.982 121 Y HN -0.146 nan 8.280 nan 0.000 0.515 122 L N -1.395 119.837 121.223 0.016 0.000 2.156 122 L HA -0.184 4.156 4.340 0.000 0.000 0.208 122 L C 2.288 179.139 176.870 -0.030 0.000 1.095 122 L CA 1.319 56.167 54.840 0.013 0.000 0.770 122 L CB -1.101 40.976 42.059 0.029 0.000 0.914 122 L HN 0.238 nan 8.230 nan 0.000 0.439 123 Y N 1.048 121.211 120.300 -0.228 0.000 2.114 123 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 123 Y C 2.236 177.922 175.900 -0.357 0.000 1.165 123 Y CA 1.741 59.615 58.100 -0.376 0.000 1.148 123 Y CB -0.380 37.760 38.460 -0.532 0.000 0.972 123 Y HN -0.036 nan 8.280 nan 0.000 0.504 124 F N -2.071 117.845 119.950 -0.056 0.000 2.187 124 F HA -0.074 4.454 4.527 0.000 0.000 0.295 124 F C 2.250 177.995 175.800 -0.091 0.000 1.091 124 F CA 1.200 59.133 58.000 -0.111 0.000 1.308 124 F CB -1.433 37.566 39.000 -0.002 0.000 1.030 124 F HN 0.057 nan 8.300 nan 0.000 0.487 125 Y N 1.193 121.489 120.300 -0.007 0.000 2.151 125 Y HA -0.302 4.249 4.550 0.000 0.000 0.284 125 Y C 2.572 178.399 175.900 -0.122 0.000 1.166 125 Y CA 2.240 60.261 58.100 -0.131 0.000 1.163 125 Y CB -0.362 37.910 38.460 -0.315 0.000 0.974 125 Y HN 0.214 nan 8.280 nan 0.000 0.511 126 E N -0.240 119.985 120.200 0.043 0.000 2.152 126 E HA -0.173 4.178 4.350 0.000 0.000 0.192 126 E C 2.100 178.673 176.600 -0.044 0.000 0.983 126 E CA 0.730 57.157 56.400 0.045 0.000 0.818 126 E CB -0.065 29.614 29.700 -0.033 0.000 0.758 126 E HN 0.454 nan 8.360 nan 0.000 0.467 127 R N -0.053 120.354 120.500 -0.154 0.000 2.236 127 R HA 0.073 4.413 4.340 0.000 0.000 0.208 127 R C 2.186 178.430 176.300 -0.094 0.000 1.036 127 R CA 0.581 56.595 56.100 -0.144 0.000 1.001 127 R CB 0.061 30.220 30.300 -0.235 0.000 0.896 127 R HN 0.289 nan 8.270 nan 0.000 0.464 128 I N 0.438 120.933 120.570 -0.124 0.000 2.235 128 I HA -0.236 3.934 4.170 0.000 0.000 0.241 128 I C 2.047 178.041 176.117 -0.204 0.000 1.085 128 I CA 1.051 62.265 61.300 -0.143 0.000 1.378 128 I CB -0.263 37.619 38.000 -0.198 0.000 1.076 128 I HN 0.080 nan 8.210 nan 0.000 0.415 129 L N 0.766 121.814 121.223 -0.292 0.000 1.978 129 L HA -0.228 4.112 4.340 0.000 0.000 0.218 129 L C 2.751 179.363 176.870 -0.431 0.000 1.075 129 L CA 2.011 56.612 54.840 -0.398 0.000 0.767 129 L CB -1.707 40.065 42.059 -0.480 0.000 0.890 129 L HN 0.377 nan 8.230 nan 0.000 0.434 130 G N 0.222 108.833 108.800 -0.315 0.000 2.529 130 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 130 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 130 G C 1.634 176.463 174.900 -0.118 0.000 1.177 130 G CA 1.347 46.352 45.100 -0.158 0.000 0.773 130 G HN 0.354 nan 8.290 nan 0.000 0.573 131 K N 0.121 120.466 120.400 -0.091 0.000 2.020 131 K HA -0.059 4.261 4.320 0.000 0.000 0.212 131 K C 2.558 179.114 176.600 -0.074 0.000 1.050 131 K CA 1.339 57.591 56.287 -0.058 0.000 0.929 131 K CB -0.426 32.050 32.500 -0.040 0.000 0.714 131 K HN 0.354 nan 8.250 nan 0.000 0.443 132 L N 1.181 122.338 121.223 -0.111 0.000 1.963 132 L HA -0.236 4.104 4.340 0.000 0.000 0.220 132 L C 2.448 179.259 176.870 -0.099 0.000 1.076 132 L CA 1.979 56.755 54.840 -0.107 0.000 0.772 132 L CB -0.737 41.240 42.059 -0.137 0.000 0.892 132 L HN 0.421 nan 8.230 nan 0.000 0.435 133 I N -2.403 118.085 120.570 -0.136 0.000 3.291 133 I HA 0.143 4.314 4.170 0.000 0.000 0.279 133 I C 1.171 177.255 176.117 -0.055 0.000 1.294 133 I CA 0.607 61.848 61.300 -0.097 0.000 1.428 133 I CB -1.069 36.858 38.000 -0.121 0.000 1.070 133 I HN 0.405 nan 8.210 nan 0.000 0.478 134 G N 2.964 111.733 108.800 -0.052 0.000 2.324 134 G HA2 -0.313 3.648 3.960 0.000 0.000 0.292 134 G HA3 -0.313 3.648 3.960 0.000 0.000 0.292 134 G C -0.401 174.498 174.900 -0.001 0.000 1.079 134 G CA 0.659 45.746 45.100 -0.021 0.000 1.026 134 G HN 0.807 nan 8.290 nan 0.000 0.506 135 D N -0.480 119.926 120.400 0.010 0.000 2.411 135 D HA 0.504 5.145 4.640 0.000 0.000 0.239 135 D C -1.224 175.125 176.300 0.081 0.000 1.307 135 D CA -1.622 52.408 54.000 0.049 0.000 0.930 135 D CB 1.081 41.925 40.800 0.073 0.000 1.395 135 D HN -0.002 nan 8.370 nan 0.000 0.536 136 P HA -0.042 nan 4.420 nan 0.000 0.236 136 P C 0.490 177.824 177.300 0.057 0.000 1.172 136 P CA 0.636 63.767 63.100 0.052 0.000 0.759 136 P CB 0.268 31.988 31.700 0.033 0.000 0.843 137 S N -2.007 113.731 115.700 0.063 0.000 2.548 137 S HA 0.084 4.554 4.470 0.000 0.000 0.215 137 S C 0.435 175.046 174.600 0.018 0.000 0.976 137 S CA -0.468 57.749 58.200 0.028 0.000 0.908 137 S CB -0.722 62.487 63.200 0.015 0.000 0.781 137 S HN 0.102 nan 8.310 nan 0.000 0.519 138 F N 3.292 123.213 119.950 -0.048 0.000 2.518 138 F HA 0.510 5.037 4.527 0.000 0.000 0.359 138 F C 0.644 176.393 175.800 -0.086 0.000 1.118 138 F CA -0.221 57.742 58.000 -0.062 0.000 1.287 138 F CB 0.190 39.162 39.000 -0.047 0.000 1.132 138 F HN 0.111 nan 8.300 nan 0.000 0.587 139 G N 5.600 113.809 108.800 -0.985 0.000 2.519 139 G HA2 0.513 4.473 3.960 0.000 0.000 0.307 139 G HA3 0.513 4.473 3.960 0.000 0.000 0.307 139 G C -2.112 172.213 174.900 -0.959 0.000 1.266 139 G CA -1.035 43.654 45.100 -0.684 0.000 0.970 139 G HN 0.763 nan 8.290 nan 0.000 0.481 140 L N 2.187 123.161 121.223 -0.415 0.000 2.315 140 L HA 0.430 4.770 4.340 0.000 0.000 0.283 140 L C -2.043 174.689 176.870 -0.230 0.000 1.089 140 L CA -1.852 52.842 54.840 -0.243 0.000 0.833 140 L CB 0.848 42.930 42.059 0.038 0.000 1.170 140 L HN 0.174 nan 8.230 nan 0.000 0.442 141 P HA 0.023 nan 4.420 nan 0.000 0.264 141 P C -1.332 176.045 177.300 0.129 0.000 1.183 141 P CA 0.344 63.330 63.100 -0.190 0.000 0.763 141 P CB 0.102 31.653 31.700 -0.249 0.000 0.807 142 F N 1.277 121.302 119.950 0.124 0.000 2.443 142 F HA 0.558 5.085 4.527 0.000 0.000 0.335 142 F C -0.665 175.294 175.800 0.266 0.000 1.104 142 F CA -1.519 56.603 58.000 0.204 0.000 1.013 142 F CB 0.769 39.904 39.000 0.224 0.000 1.136 142 F HN 0.278 nan 8.300 nan 0.000 0.470 143 W N 6.538 127.973 121.300 0.225 0.000 2.497 143 W HA 0.269 4.929 4.660 0.000 0.000 0.354 143 W C -0.024 176.390 176.519 -0.175 0.000 1.111 143 W CA -1.252 56.154 57.345 0.101 0.000 1.510 143 W CB -0.033 29.591 29.460 0.273 0.000 1.466 143 W HN 0.804 nan 8.180 nan 0.000 0.409 144 N N 6.268 125.087 118.700 0.199 0.000 3.117 144 N HA -0.097 4.643 4.740 0.000 0.000 0.323 144 N C 1.230 176.623 175.510 -0.195 0.000 1.245 144 N CA -0.137 52.913 53.050 -0.001 0.000 1.191 144 N CB -0.173 38.422 38.487 0.180 0.000 1.451 144 N HN 0.657 nan 8.380 nan 0.000 0.555 145 W N 0.821 122.023 121.300 -0.164 0.000 2.961 145 W HA 0.001 4.661 4.660 0.000 0.000 0.240 145 W C 0.515 176.911 176.519 -0.206 0.000 1.305 145 W CA -0.082 57.059 57.345 -0.341 0.000 1.465 145 W CB -0.265 28.685 29.460 -0.850 0.000 1.135 145 W HN 0.295 nan 8.180 nan 0.000 0.688 146 D N 0.110 120.479 120.400 -0.052 0.000 2.346 146 D HA -0.080 4.561 4.640 0.000 0.000 0.206 146 D C 0.174 176.592 176.300 0.196 0.000 1.001 146 D CA 0.102 54.138 54.000 0.060 0.000 0.871 146 D CB -0.566 40.187 40.800 -0.079 0.000 0.943 146 D HN -0.018 nan 8.370 nan 0.000 0.518 147 N N 1.047 119.824 118.700 0.128 0.000 2.430 147 N HA 0.171 4.911 4.740 0.000 0.000 0.292 147 N C -2.031 173.515 175.510 0.060 0.000 1.051 147 N CA -1.981 51.153 53.050 0.139 0.000 0.917 147 N CB 2.494 41.068 38.487 0.144 0.000 1.164 147 N HN -0.320 nan 8.380 nan 0.000 0.484 148 P HA -0.051 nan 4.420 nan 0.000 0.216 148 P C 0.736 178.058 177.300 0.038 0.000 1.150 148 P CA 1.243 64.379 63.100 0.060 0.000 0.843 148 P CB 0.131 31.876 31.700 0.076 0.000 0.787 149 G N -1.628 107.195 108.800 0.039 0.000 3.181 149 G HA2 0.163 4.123 3.960 0.000 0.000 0.219 149 G HA3 0.163 4.123 3.960 0.000 0.000 0.219 149 G C 1.135 175.905 174.900 -0.215 0.000 1.182 149 G CA 0.445 45.586 45.100 0.067 0.000 0.791 149 G HN 0.379 nan 8.290 nan 0.000 0.537 150 G N 0.007 108.587 108.800 -0.367 0.000 2.945 150 G HA2 0.152 4.112 3.960 0.000 0.000 0.225 150 G HA3 0.152 4.112 3.960 0.000 0.000 0.225 150 G C 1.020 175.979 174.900 0.099 0.000 1.046 150 G CA -0.357 44.489 45.100 -0.423 0.000 0.842 150 G HN 0.357 nan 8.290 nan 0.000 0.543 151 M N 2.088 121.731 119.600 0.071 0.000 3.700 151 M HA 0.359 4.839 4.480 0.000 0.000 0.190 151 M C -0.829 175.547 176.300 0.127 0.000 1.422 151 M CA 0.451 55.811 55.300 0.099 0.000 1.646 151 M CB 0.040 32.645 32.600 0.008 0.000 1.154 151 M HN -0.148 nan 8.290 nan 0.000 0.506 152 V N 1.040 121.127 119.914 0.288 0.000 3.077 152 V HA 0.274 4.394 4.120 0.000 0.000 0.299 152 V C -0.903 175.328 176.094 0.228 0.000 1.276 152 V CA -1.176 61.272 62.300 0.246 0.000 0.993 152 V CB 3.058 34.972 31.823 0.152 0.000 1.076 152 V HN 0.392 nan 8.190 nan 0.000 0.434 153 L N 7.149 128.457 121.223 0.143 0.000 2.499 153 L HA 0.359 4.699 4.340 0.000 0.000 0.273 153 L C -2.199 174.440 176.870 -0.386 0.000 1.195 153 L CA -0.419 54.235 54.840 -0.311 0.000 0.882 153 L CB 0.651 42.603 42.059 -0.178 0.000 1.133 153 L HN 0.433 nan 8.230 nan 0.000 0.483 154 P HA -0.035 nan 4.420 nan 0.000 0.257 154 P C 0.003 177.011 177.300 -0.487 0.000 1.189 154 P CA 0.164 62.941 63.100 -0.539 0.000 0.780 154 P CB 0.318 31.532 31.700 -0.811 0.000 0.772 155 D N 4.522 124.807 120.400 -0.192 0.000 2.170 155 D HA -0.268 4.372 4.640 0.000 0.000 0.193 155 D C 1.357 177.623 176.300 -0.057 0.000 1.004 155 D CA 1.782 55.745 54.000 -0.062 0.000 0.860 155 D CB -0.856 39.983 40.800 0.065 0.000 0.931 155 D HN 0.475 nan 8.370 nan 0.000 0.448 156 F N 0.013 119.987 119.950 0.039 0.000 2.641 156 F HA 0.158 4.685 4.527 0.000 0.000 0.298 156 F C 2.132 177.965 175.800 0.055 0.000 1.146 156 F CA 0.031 58.062 58.000 0.053 0.000 1.464 156 F CB -0.597 38.449 39.000 0.076 0.000 1.101 156 F HN -0.088 nan 8.300 nan 0.000 0.585 157 L N 0.438 121.438 121.223 -0.372 0.000 2.095 157 L HA -0.081 4.259 4.340 0.000 0.000 0.204 157 L C 1.587 178.464 176.870 0.012 0.000 1.080 157 L CA 1.161 55.877 54.840 -0.208 0.000 0.759 157 L CB -0.652 41.216 42.059 -0.317 0.000 0.914 157 L HN 0.168 nan 8.230 nan 0.000 0.439 158 N N 0.486 119.194 118.700 0.013 0.000 2.530 158 N HA -0.099 4.641 4.740 0.000 0.000 0.216 158 N C -0.219 175.370 175.510 0.131 0.000 1.315 158 N CA 0.079 53.214 53.050 0.141 0.000 0.858 158 N CB -0.260 38.261 38.487 0.056 0.000 1.138 158 N HN 0.098 nan 8.380 nan 0.000 0.473 159 D N -0.544 119.927 120.400 0.118 0.000 2.443 159 D HA 0.052 4.692 4.640 0.000 0.000 0.221 159 D C 0.953 177.177 176.300 -0.127 0.000 1.097 159 D CA -0.262 53.743 54.000 0.008 0.000 0.865 159 D CB 0.771 41.604 40.800 0.054 0.000 1.034 159 D HN 0.242 nan 8.370 nan 0.000 0.511 160 S N 1.993 117.421 115.700 -0.453 0.000 2.462 160 S HA -0.195 4.275 4.470 0.000 0.000 0.243 160 S C 1.358 175.693 174.600 -0.443 0.000 1.003 160 S CA 1.612 59.234 58.200 -0.964 0.000 0.970 160 S CB -0.467 62.243 63.200 -0.815 0.000 0.762 160 S HN 0.500 nan 8.310 nan 0.000 0.510 161 T N -2.124 112.308 114.554 -0.205 0.000 3.129 161 T HA 0.415 4.765 4.350 0.000 0.000 0.267 161 T C 0.281 174.953 174.700 -0.047 0.000 1.018 161 T CA -0.229 61.807 62.100 -0.106 0.000 0.903 161 T CB 0.246 69.065 68.868 -0.082 0.000 1.067 161 T HN 0.207 nan 8.240 nan 0.000 0.549 162 S N 1.055 116.743 115.700 -0.020 0.000 2.617 162 S HA 0.465 4.935 4.470 0.000 0.000 0.283 162 S C 1.521 176.134 174.600 0.022 0.000 1.189 162 S CA -0.178 58.030 58.200 0.013 0.000 1.036 162 S CB 1.345 64.575 63.200 0.050 0.000 1.014 162 S HN 0.498 nan 8.310 nan 0.000 0.522 163 S N 3.555 119.233 115.700 -0.036 0.000 2.447 163 S HA -0.012 4.458 4.470 0.000 0.000 0.233 163 S C 1.522 176.053 174.600 -0.115 0.000 1.006 163 S CA 0.645 58.787 58.200 -0.097 0.000 0.957 163 S CB -0.588 62.520 63.200 -0.153 0.000 0.773 163 S HN 0.702 nan 8.310 nan 0.000 0.507 164 L N -0.374 120.809 121.223 -0.067 0.000 2.552 164 L HA 0.222 4.563 4.340 0.000 0.000 0.227 164 L C 1.182 178.072 176.870 0.034 0.000 1.146 164 L CA 0.085 54.892 54.840 -0.053 0.000 0.858 164 L CB -0.652 41.381 42.059 -0.044 0.000 0.969 164 L HN 0.300 nan 8.230 nan 0.000 0.451 165 Y N 1.519 121.786 120.300 -0.055 0.000 2.330 165 Y HA 0.243 4.793 4.550 0.000 0.000 0.341 165 Y C -0.115 175.782 175.900 -0.005 0.000 1.278 165 Y CA -0.320 57.762 58.100 -0.029 0.000 1.453 165 Y CB 0.696 39.140 38.460 -0.027 0.000 1.342 165 Y HN -0.032 nan 8.280 nan 0.000 0.590 166 D N 0.898 120.768 120.400 -0.884 0.000 2.521 166 D HA 0.103 4.743 4.640 0.000 0.000 0.195 166 D C -0.385 175.438 176.300 -0.795 0.000 1.286 166 D CA -0.016 53.670 54.000 -0.522 0.000 0.854 166 D CB 0.819 41.510 40.800 -0.181 0.000 1.723 166 D HN 0.489 nan 8.370 nan 0.000 0.550 167 S N 2.489 117.870 115.700 -0.533 0.000 2.453 167 S HA -0.048 4.422 4.470 0.000 0.000 0.231 167 S C 0.866 175.366 174.600 -0.167 0.000 1.005 167 S CA 0.067 58.082 58.200 -0.308 0.000 0.949 167 S CB -0.206 62.981 63.200 -0.021 0.000 0.774 167 S HN 0.533 nan 8.310 nan 0.000 0.510 168 N N 2.925 121.550 118.700 -0.126 0.000 2.819 168 N HA 0.244 4.984 4.740 0.000 0.000 0.284 168 N C -0.400 175.069 175.510 -0.068 0.000 1.196 168 N CA 0.336 53.348 53.050 -0.064 0.000 1.114 168 N CB 0.055 38.530 38.487 -0.021 0.000 1.437 168 N HN 0.465 nan 8.380 nan 0.000 0.518 169 R N 0.442 120.890 120.500 -0.088 0.000 2.643 169 R HA 0.214 4.555 4.340 0.000 0.000 0.269 169 R C -0.675 175.553 176.300 -0.120 0.000 1.037 169 R CA -0.902 55.144 56.100 -0.089 0.000 0.894 169 R CB 1.333 31.567 30.300 -0.110 0.000 1.238 169 R HN 0.159 nan 8.270 nan 0.000 0.459 170 N N 2.514 121.114 118.700 -0.167 0.000 2.416 170 N HA -0.066 4.674 4.740 0.000 0.000 0.271 170 N C 0.385 175.722 175.510 -0.288 0.000 1.245 170 N CA 0.446 53.330 53.050 -0.277 0.000 0.940 170 N CB 0.912 39.123 38.487 -0.460 0.000 1.175 170 N HN 0.481 nan 8.380 nan 0.000 0.483 171 Q N 1.591 121.268 119.800 -0.204 0.000 2.508 171 Q HA -0.035 4.305 4.340 0.000 0.000 0.214 171 Q C 0.548 176.445 176.000 -0.171 0.000 0.979 171 Q CA 0.698 56.414 55.803 -0.146 0.000 0.911 171 Q CB 0.051 28.736 28.738 -0.088 0.000 0.969 171 Q HN 0.468 nan 8.270 nan 0.000 0.504 172 S N -0.897 114.627 115.700 -0.294 0.000 2.557 172 S HA 0.095 4.565 4.470 0.000 0.000 0.223 172 S C 0.257 174.745 174.600 -0.185 0.000 0.969 172 S CA -0.223 57.830 58.200 -0.244 0.000 0.927 172 S CB 0.099 63.127 63.200 -0.288 0.000 0.806 172 S HN 0.458 nan 8.310 nan 0.000 0.489 173 H N 0.365 119.177 119.070 -0.429 0.000 2.562 173 H HA 0.363 4.919 4.556 0.000 0.000 0.249 173 H C -0.571 174.478 175.328 -0.464 0.000 1.195 173 H CA -0.392 55.198 56.048 -0.763 0.000 0.938 173 H CB 0.439 29.192 29.762 -1.682 0.000 1.891 173 H HN 0.130 nan 8.280 nan 0.000 0.595 174 L N 0.635 121.812 121.223 -0.076 0.000 2.344 174 L HA 0.241 4.581 4.340 0.000 0.000 0.272 174 L C -1.304 175.602 176.870 0.060 0.000 1.035 174 L CA -1.893 52.941 54.840 -0.009 0.000 0.807 174 L CB 1.250 43.300 42.059 -0.016 0.000 1.237 174 L HN 0.055 nan 8.230 nan 0.000 0.442 175 P HA -0.296 nan 4.420 nan 0.000 0.255 175 P C -1.715 175.648 177.300 0.104 0.000 0.760 175 P CA 2.109 65.254 63.100 0.075 0.000 1.040 175 P CB -1.357 30.370 31.700 0.046 0.000 0.801 176 P HA 0.026 nan 4.420 nan 0.000 0.242 176 P C 0.104 177.477 177.300 0.123 0.000 1.197 176 P CA 0.550 63.707 63.100 0.095 0.000 0.765 176 P CB 0.039 31.783 31.700 0.072 0.000 0.936 177 V N 1.214 121.227 119.914 0.164 0.000 2.461 177 V HA 0.229 4.349 4.120 0.000 0.000 0.275 177 V C 0.036 176.316 176.094 0.309 0.000 1.047 177 V CA -0.957 61.476 62.300 0.221 0.000 0.955 177 V CB 0.999 32.961 31.823 0.231 0.000 0.988 177 V HN -0.115 nan 8.190 nan 0.000 0.471 178 V N 6.054 126.085 119.914 0.195 0.000 2.530 178 V HA 0.500 4.620 4.120 0.000 0.000 0.282 178 V C 0.463 176.460 176.094 -0.163 0.000 1.048 178 V CA -0.193 62.144 62.300 0.062 0.000 0.997 178 V CB 1.170 33.003 31.823 0.016 0.000 0.987 178 V HN 1.125 nan 8.190 nan 0.000 0.477 179 V N 4.531 124.090 119.914 -0.592 0.000 2.694 179 V HA 0.170 4.290 4.120 0.000 0.000 0.306 179 V C 0.237 175.790 176.094 -0.901 0.000 1.054 179 V CA 0.432 61.797 62.300 -1.559 0.000 1.161 179 V CB 1.088 32.127 31.823 -1.306 0.000 0.916 179 V HN 1.185 nan 8.190 nan 0.000 0.490 180 D N 5.292 125.073 120.400 -1.031 0.000 2.412 180 D HA 0.230 4.870 4.640 0.000 0.000 0.224 180 D C 0.910 176.936 176.300 -0.455 0.000 1.093 180 D CA -0.232 53.488 54.000 -0.466 0.000 0.850 180 D CB 1.359 42.042 40.800 -0.194 0.000 1.046 180 D HN 0.619 nan 8.370 nan 0.000 0.507 181 L N 2.637 123.646 121.223 -0.356 0.000 2.275 181 L HA 0.030 4.371 4.340 0.000 0.000 0.215 181 L C 1.906 178.654 176.870 -0.203 0.000 1.119 181 L CA 0.908 55.545 54.840 -0.338 0.000 0.790 181 L CB 0.079 41.972 42.059 -0.276 0.000 0.919 181 L HN 0.447 nan 8.230 nan 0.000 0.443 182 G N -1.825 106.909 108.800 -0.111 0.000 3.591 182 G HA2 -0.051 3.909 3.960 0.000 0.000 0.282 182 G HA3 -0.051 3.909 3.960 0.000 0.000 0.282 182 G C -0.141 174.773 174.900 0.023 0.000 1.238 182 G CA -0.414 44.657 45.100 -0.048 0.000 0.993 182 G HN 0.061 nan 8.290 nan 0.000 0.542 183 Y N 2.980 123.212 120.300 -0.114 0.000 2.745 183 Y HA 0.013 4.563 4.550 0.000 0.000 0.335 183 Y C 1.064 176.963 175.900 -0.002 0.000 1.212 183 Y CA -0.693 57.393 58.100 -0.023 0.000 1.535 183 Y CB 0.632 39.108 38.460 0.026 0.000 1.220 183 Y HN 0.402 nan 8.280 nan 0.000 0.531 184 N N 2.892 121.350 118.700 -0.404 0.000 2.187 184 N HA 0.224 4.964 4.740 0.000 0.000 0.212 184 N C 1.099 176.299 175.510 -0.516 0.000 1.152 184 N CA 0.430 53.265 53.050 -0.358 0.000 0.872 184 N CB 0.661 39.044 38.487 -0.174 0.000 1.025 184 N HN 0.819 nan 8.380 nan 0.000 0.514 185 G N -1.008 107.126 108.800 -1.110 0.000 2.259 185 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 185 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 185 G C 0.012 174.756 174.900 -0.260 0.000 1.001 185 G CA -0.079 44.599 45.100 -0.703 0.000 0.627 185 G HN 0.782 nan 8.290 nan 0.000 0.501 186 A N 0.428 123.160 122.820 -0.147 0.000 2.304 186 A HA 0.649 4.969 4.320 0.000 0.000 0.323 186 A C -0.714 177.028 177.584 0.263 0.000 1.195 186 A CA -0.281 51.805 52.037 0.081 0.000 0.826 186 A CB 0.827 19.844 19.000 0.028 0.000 1.184 186 A HN 0.117 nan 8.150 nan 0.000 0.496 187 D N 2.553 123.128 120.400 0.291 0.000 2.343 187 D HA 0.358 4.998 4.640 0.000 0.000 0.255 187 D C 0.771 177.182 176.300 0.185 0.000 1.187 187 D CA 0.665 54.845 54.000 0.300 0.000 0.875 187 D CB 1.015 41.971 40.800 0.260 0.000 1.136 187 D HN 0.618 nan 8.370 nan 0.000 0.469 188 T N -0.493 114.165 114.554 0.172 0.000 2.899 188 T HA 0.245 4.595 4.350 0.000 0.000 0.284 188 T C 0.226 174.984 174.700 0.096 0.000 1.004 188 T CA -0.956 61.211 62.100 0.111 0.000 1.043 188 T CB 1.351 70.275 68.868 0.092 0.000 1.013 188 T HN 0.047 nan 8.240 nan 0.000 0.518 189 D N 1.419 121.862 120.400 0.071 0.000 2.622 189 D HA 0.365 5.006 4.640 0.000 0.000 0.262 189 D C -0.474 175.856 176.300 0.051 0.000 1.189 189 D CA -0.531 53.505 54.000 0.061 0.000 0.985 189 D CB -0.312 40.518 40.800 0.050 0.000 0.994 189 D HN 0.637 nan 8.370 nan 0.000 0.513 190 V N 0.166 120.112 119.914 0.054 0.000 2.709 190 V HA 0.700 4.820 4.120 0.000 0.000 0.308 190 V C 0.423 176.543 176.094 0.044 0.000 1.062 190 V CA -0.839 61.487 62.300 0.044 0.000 0.901 190 V CB 1.160 33.007 31.823 0.039 0.000 1.003 190 V HN 0.300 nan 8.190 nan 0.000 0.425 191 T N 0.608 115.185 114.554 0.038 0.000 2.855 191 T HA 0.083 4.433 4.350 0.000 0.000 0.322 191 T C 0.677 175.400 174.700 0.038 0.000 1.088 191 T CA 0.520 62.643 62.100 0.038 0.000 1.104 191 T CB 0.257 69.145 68.868 0.033 0.000 0.996 191 T HN 0.786 nan 8.240 nan 0.000 0.549 192 D N 0.544 120.968 120.400 0.040 0.000 2.149 192 D HA -0.114 4.526 4.640 0.000 0.000 0.198 192 D C 2.078 178.397 176.300 0.032 0.000 0.990 192 D CA 1.194 55.217 54.000 0.038 0.000 0.839 192 D CB -0.308 40.518 40.800 0.044 0.000 0.948 192 D HN 0.634 nan 8.370 nan 0.000 0.460 193 Q N 0.002 119.821 119.800 0.032 0.000 2.181 193 Q HA -0.179 4.162 4.340 0.000 0.000 0.205 193 Q C 1.950 177.967 176.000 0.027 0.000 0.980 193 Q CA 1.313 57.135 55.803 0.030 0.000 0.862 193 Q CB -0.062 28.693 28.738 0.028 0.000 0.905 193 Q HN 0.123 nan 8.270 nan 0.000 0.429 194 Q N -0.569 119.247 119.800 0.026 0.000 2.096 194 Q HA -0.041 4.300 4.340 0.000 0.000 0.197 194 Q C 1.836 177.847 176.000 0.019 0.000 0.964 194 Q CA 1.344 57.162 55.803 0.024 0.000 0.838 194 Q CB -0.083 28.671 28.738 0.025 0.000 0.906 194 Q HN 0.167 nan 8.270 nan 0.000 0.444 195 R N -0.146 120.364 120.500 0.017 0.000 2.105 195 R HA -0.036 4.304 4.340 0.000 0.000 0.239 195 R C 1.981 178.276 176.300 -0.008 0.000 1.135 195 R CA 1.570 57.669 56.100 -0.000 0.000 0.967 195 R CB -0.445 29.852 30.300 -0.004 0.000 0.861 195 R HN 0.403 nan 8.270 nan 0.000 0.442 196 I N -0.743 119.832 120.570 0.008 0.000 2.163 196 I HA -0.264 3.907 4.170 0.000 0.000 0.240 196 I C 1.965 178.100 176.117 0.031 0.000 1.081 196 I CA 1.691 63.002 61.300 0.018 0.000 1.353 196 I CB -0.600 37.418 38.000 0.031 0.000 1.054 196 I HN 0.204 nan 8.210 nan 0.000 0.407 197 T N 0.570 115.144 114.554 0.032 0.000 2.597 197 T HA -0.237 4.114 4.350 0.000 0.000 0.267 197 T C 1.513 176.236 174.700 0.038 0.000 1.053 197 T CA 2.044 64.167 62.100 0.037 0.000 1.165 197 T CB -0.445 68.441 68.868 0.030 0.000 0.863 197 T HN 0.319 nan 8.240 nan 0.000 0.427 198 D N 0.968 121.382 120.400 0.025 0.000 2.149 198 D HA -0.073 4.567 4.640 0.000 0.000 0.198 198 D C 2.165 178.471 176.300 0.011 0.000 0.990 198 D CA 0.756 54.768 54.000 0.019 0.000 0.839 198 D CB -0.547 40.258 40.800 0.008 0.000 0.948 198 D HN 0.272 nan 8.370 nan 0.000 0.460 199 N N 0.419 119.118 118.700 -0.003 0.000 2.084 199 N HA -0.085 4.655 4.740 0.000 0.000 0.190 199 N C 2.091 177.613 175.510 0.021 0.000 1.030 199 N CA 0.482 53.519 53.050 -0.023 0.000 0.849 199 N CB -0.469 37.994 38.487 -0.041 0.000 1.012 199 N HN 0.252 nan 8.380 nan 0.000 0.423 200 L N 0.693 121.961 121.223 0.074 0.000 2.017 200 L HA -0.105 4.235 4.340 0.000 0.000 0.208 200 L C 2.399 179.373 176.870 0.174 0.000 1.073 200 L CA 1.242 56.179 54.840 0.161 0.000 0.745 200 L CB -0.599 41.565 42.059 0.176 0.000 0.894 200 L HN 0.111 nan 8.230 nan 0.000 0.432 201 A N -0.224 122.668 122.820 0.119 0.000 2.024 201 A HA -0.208 4.112 4.320 0.000 0.000 0.220 201 A C 2.218 179.884 177.584 0.135 0.000 1.164 201 A CA 1.557 53.669 52.037 0.125 0.000 0.643 201 A CB -0.571 18.475 19.000 0.077 0.000 0.806 201 A HN 0.364 nan 8.150 nan 0.000 0.451 202 L N -1.281 119.986 121.223 0.073 0.000 2.127 202 L HA 0.000 4.340 4.340 0.000 0.000 0.203 202 L C 2.170 179.041 176.870 0.003 0.000 1.080 202 L CA 1.770 56.626 54.840 0.028 0.000 0.768 202 L CB -1.014 41.030 42.059 -0.024 0.000 0.924 202 L HN 0.278 nan 8.230 nan 0.000 0.444 203 M N -0.932 118.640 119.600 -0.047 0.000 2.108 203 M HA -0.268 4.212 4.480 0.000 0.000 0.261 203 M C 2.330 178.525 176.300 -0.175 0.000 1.066 203 M CA 1.637 56.776 55.300 -0.267 0.000 1.107 203 M CB -1.453 30.792 32.600 -0.591 0.000 1.356 203 M HN 0.336 nan 8.290 nan 0.000 0.406 204 Y N 1.016 121.355 120.300 0.066 0.000 2.200 204 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 204 Y C 2.532 178.522 175.900 0.149 0.000 1.137 204 Y CA 2.110 60.366 58.100 0.260 0.000 1.163 204 Y CB -0.280 38.351 38.460 0.285 0.000 0.988 204 Y HN 0.250 nan 8.280 nan 0.000 0.518 205 K N -0.528 119.946 120.400 0.123 0.000 2.097 205 K HA -0.188 4.132 4.320 0.000 0.000 0.205 205 K C 1.858 178.458 176.600 -0.001 0.000 1.050 205 K CA 1.620 57.935 56.287 0.046 0.000 0.938 205 K CB -0.038 32.512 32.500 0.084 0.000 0.718 205 K HN 0.289 nan 8.250 nan 0.000 0.442 206 Q N -0.451 119.344 119.800 -0.008 0.000 2.245 206 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 206 Q C 1.878 177.922 176.000 0.074 0.000 0.955 206 Q CA 0.855 56.665 55.803 0.012 0.000 0.870 206 Q CB 0.219 28.944 28.738 -0.021 0.000 0.945 206 Q HN 0.401 nan 8.270 nan 0.000 0.461 207 M N -0.839 118.775 119.600 0.024 0.000 2.534 207 M HA 0.047 4.527 4.480 0.000 0.000 0.263 207 M C 1.705 178.098 176.300 0.154 0.000 1.152 207 M CA 0.473 55.858 55.300 0.140 0.000 1.145 207 M CB 0.367 32.985 32.600 0.030 0.000 1.333 207 M HN -0.074 nan 8.290 nan 0.000 0.477 208 V N -1.083 118.793 119.914 -0.064 0.000 3.405 208 V HA 0.006 4.126 4.120 0.000 0.000 0.211 208 V C 2.104 178.120 176.094 -0.130 0.000 1.151 208 V CA 1.119 63.298 62.300 -0.203 0.000 1.323 208 V CB -0.784 30.584 31.823 -0.758 0.000 1.357 208 V HN 0.200 nan 8.190 nan 0.000 0.506 209 T N 1.544 115.971 114.554 -0.211 0.000 2.565 209 T HA -0.284 4.066 4.350 0.000 0.000 0.265 209 T C 1.084 175.795 174.700 0.017 0.000 1.082 209 T CA 2.520 64.587 62.100 -0.054 0.000 1.173 209 T CB -0.578 68.289 68.868 -0.003 0.000 0.864 209 T HN 0.528 nan 8.240 nan 0.000 0.425 210 N N 0.824 119.546 118.700 0.037 0.000 2.378 210 N HA 0.462 5.203 4.740 0.000 0.000 0.243 210 N C 0.323 175.910 175.510 0.129 0.000 1.137 210 N CA -0.128 52.963 53.050 0.068 0.000 0.862 210 N CB 0.424 38.941 38.487 0.050 0.000 1.116 210 N HN 0.314 nan 8.380 nan 0.000 0.499 211 A N -0.449 122.483 122.820 0.186 0.000 2.624 211 A HA 0.357 4.677 4.320 0.000 0.000 0.287 211 A C 1.809 179.655 177.584 0.437 0.000 1.087 211 A CA -0.323 51.934 52.037 0.366 0.000 0.964 211 A CB -0.071 19.223 19.000 0.490 0.000 1.231 211 A HN 0.331 nan 8.150 nan 0.000 0.551 212 G N 0.690 109.619 108.800 0.214 0.000 2.475 212 G HA2 -0.000 3.960 3.960 0.000 0.000 0.220 212 G HA3 -0.000 3.960 3.960 0.000 0.000 0.220 212 G C 1.016 176.005 174.900 0.148 0.000 1.125 212 G CA 1.768 46.944 45.100 0.126 0.000 0.755 212 G HN 0.908 nan 8.290 nan 0.000 0.565 213 T N -4.613 110.075 114.554 0.224 0.000 2.883 213 T HA 0.709 5.059 4.350 0.000 0.000 0.284 213 T C 1.423 176.318 174.700 0.326 0.000 1.041 213 T CA 0.334 62.548 62.100 0.191 0.000 1.007 213 T CB 1.687 70.603 68.868 0.081 0.000 1.220 213 T HN 0.247 nan 8.240 nan 0.000 0.552 214 A N 0.059 122.947 122.820 0.113 0.000 1.855 214 A HA 0.014 4.334 4.320 0.000 0.000 0.215 214 A C 2.231 179.724 177.584 -0.151 0.000 1.191 214 A CA 1.870 53.848 52.037 -0.099 0.000 0.613 214 A CB -1.361 17.200 19.000 -0.733 0.000 0.829 214 A HN 1.042 nan 8.150 nan 0.000 0.442 215 E N -0.121 120.001 120.200 -0.130 0.000 2.070 215 E HA -0.218 4.132 4.350 0.000 0.000 0.197 215 E C 1.891 178.556 176.600 0.108 0.000 1.004 215 E CA 1.466 57.930 56.400 0.106 0.000 0.805 215 E CB -0.247 29.518 29.700 0.108 0.000 0.744 215 E HN 0.607 nan 8.360 nan 0.000 0.451 216 L N -0.367 120.918 121.223 0.103 0.000 2.217 216 L HA -0.091 4.249 4.340 0.000 0.000 0.211 216 L C 2.281 179.213 176.870 0.103 0.000 1.107 216 L CA 0.754 55.657 54.840 0.105 0.000 0.783 216 L CB -0.217 41.919 42.059 0.128 0.000 0.919 216 L HN 0.252 nan 8.230 nan 0.000 0.442 217 F N -0.136 119.754 119.950 -0.100 0.000 2.343 217 F HA 0.057 4.585 4.527 0.000 0.000 0.286 217 F C 1.958 177.641 175.800 -0.195 0.000 1.057 217 F CA 0.800 58.611 58.000 -0.316 0.000 1.365 217 F CB 0.157 38.570 39.000 -0.978 0.000 1.114 217 F HN -0.206 nan 8.300 nan 0.000 0.545 218 L N 0.249 121.393 121.223 -0.132 0.000 2.341 218 L HA 0.342 4.682 4.340 0.000 0.000 0.214 218 L C 0.906 177.913 176.870 0.228 0.000 1.115 218 L CA 0.469 55.343 54.840 0.056 0.000 0.820 218 L CB -0.919 41.267 42.059 0.211 0.000 0.944 218 L HN 0.355 nan 8.230 nan 0.000 0.452 219 G N 0.285 109.199 108.800 0.190 0.000 2.570 219 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 219 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 219 G C -0.790 174.228 174.900 0.197 0.000 1.257 219 G CA -0.941 44.255 45.100 0.159 0.000 0.846 219 G HN -0.032 nan 8.290 nan 0.000 0.627 220 K N 0.075 120.494 120.400 0.032 0.000 2.149 220 K HA 0.590 4.911 4.320 0.000 0.000 0.245 220 K C 0.964 177.275 176.600 -0.481 0.000 1.024 220 K CA 0.158 56.386 56.287 -0.097 0.000 0.899 220 K CB 0.769 33.207 32.500 -0.103 0.000 1.038 220 K HN 1.204 nan 8.250 nan 0.000 0.496 221 A N 1.332 123.711 122.820 -0.735 0.000 2.477 221 A HA 0.085 4.405 4.320 0.000 0.000 0.246 221 A C -1.098 175.889 177.584 -0.994 0.000 1.078 221 A CA 0.240 51.311 52.037 -1.610 0.000 0.770 221 A CB -0.159 18.164 19.000 -1.127 0.000 1.011 221 A HN 0.604 nan 8.150 nan 0.000 0.494 222 Y N 2.448 121.965 120.300 -1.305 0.000 2.373 222 Y HA 0.492 5.042 4.550 0.000 0.000 0.327 222 Y C -0.053 175.837 175.900 -0.017 0.000 1.036 222 Y CA -0.681 57.193 58.100 -0.378 0.000 1.265 222 Y CB 0.938 39.334 38.460 -0.107 0.000 1.108 222 Y HN 0.810 nan 8.280 nan 0.000 0.471 223 R N 2.769 123.110 120.500 -0.265 0.000 2.832 223 R HA 0.833 5.174 4.340 0.000 0.000 0.271 223 R C -0.400 175.660 176.300 -0.401 0.000 0.996 223 R CA -1.056 54.935 56.100 -0.181 0.000 0.977 223 R CB 1.559 31.807 30.300 -0.086 0.000 1.168 223 R HN 0.773 nan 8.270 nan 0.000 0.482 224 A N 0.709 123.321 122.820 -0.348 0.000 2.603 224 A HA 0.257 4.578 4.320 0.000 0.000 0.235 224 A C 1.267 178.226 177.584 -1.041 0.000 1.035 224 A CA 1.385 53.064 52.037 -0.598 0.000 0.755 224 A CB -0.724 18.095 19.000 -0.302 0.000 0.954 224 A HN 0.978 nan 8.150 nan 0.000 0.511 225 G N 1.920 109.826 108.800 -1.490 0.000 2.253 225 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 225 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 225 G C 0.031 174.634 174.900 -0.494 0.000 0.998 225 G CA 0.419 44.777 45.100 -1.235 0.000 0.621 225 G HN 0.900 nan 8.290 nan 0.000 0.524 226 D N 1.644 121.780 120.400 -0.440 0.000 2.382 226 D HA 0.550 5.191 4.640 0.000 0.000 0.245 226 D C 1.031 177.294 176.300 -0.062 0.000 1.120 226 D CA 0.685 54.553 54.000 -0.220 0.000 0.890 226 D CB 1.179 41.857 40.800 -0.204 0.000 1.201 226 D HN 0.732 nan 8.370 nan 0.000 0.433 227 A N 3.437 126.276 122.820 0.032 0.000 2.448 227 A HA 0.294 4.615 4.320 0.000 0.000 0.239 227 A C -1.875 175.863 177.584 0.256 0.000 1.080 227 A CA -0.748 51.347 52.037 0.097 0.000 0.779 227 A CB -0.387 18.642 19.000 0.048 0.000 1.026 227 A HN 0.410 nan 8.150 nan 0.000 0.499 228 P HA 0.079 nan 4.420 nan 0.000 0.274 228 P C -0.243 177.026 177.300 -0.052 0.000 1.260 228 P CA 0.197 63.365 63.100 0.115 0.000 0.793 228 P CB 0.166 31.913 31.700 0.077 0.000 1.048 229 S N -0.036 115.537 115.700 -0.211 0.000 3.292 229 S HA -0.103 4.368 4.470 0.000 0.000 0.360 229 S C -1.014 173.510 174.600 -0.126 0.000 0.930 229 S CA 0.431 58.532 58.200 -0.165 0.000 1.317 229 S CB -1.654 61.506 63.200 -0.068 0.000 0.920 229 S HN 0.569 nan 8.310 nan 0.000 0.540 230 P HA 0.180 nan 4.420 nan 0.000 0.229 230 P C 0.715 177.964 177.300 -0.085 0.000 1.160 230 P CA 1.242 64.289 63.100 -0.088 0.000 0.777 230 P CB 0.048 31.706 31.700 -0.069 0.000 0.814 231 G N -0.789 107.955 108.800 -0.094 0.000 2.238 231 G HA2 0.401 4.361 3.960 0.000 0.000 0.276 231 G HA3 0.401 4.361 3.960 0.000 0.000 0.276 231 G C -1.231 173.632 174.900 -0.061 0.000 1.744 231 G CA -0.240 44.820 45.100 -0.066 0.000 0.912 231 G HN 0.247 nan 8.290 nan 0.000 0.744 232 A N 0.667 123.446 122.820 -0.069 0.000 2.271 232 A HA 0.962 5.282 4.320 0.000 0.000 0.288 232 A C 1.140 178.672 177.584 -0.087 0.000 1.094 232 A CA 0.427 52.402 52.037 -0.104 0.000 0.828 232 A CB 0.865 19.780 19.000 -0.142 0.000 1.091 232 A HN 2.074 nan 8.150 nan 0.000 0.493 233 G N -0.814 107.911 108.800 -0.125 0.000 2.543 233 G HA2 0.395 4.355 3.960 0.000 0.000 0.290 233 G HA3 0.395 4.355 3.960 0.000 0.000 0.290 233 G C 1.144 175.962 174.900 -0.137 0.000 1.310 233 G CA 0.452 45.484 45.100 -0.113 0.000 1.025 233 G HN 1.278 nan 8.290 nan 0.000 0.502 234 S N -0.919 114.708 115.700 -0.121 0.000 2.395 234 S HA -0.055 4.415 4.470 0.000 0.000 0.225 234 S C 2.144 176.687 174.600 -0.095 0.000 1.027 234 S CA 0.563 58.721 58.200 -0.069 0.000 0.965 234 S CB -0.126 63.081 63.200 0.013 0.000 0.812 234 S HN 0.294 nan 8.310 nan 0.000 0.482 235 I N 2.389 122.869 120.570 -0.150 0.000 2.353 235 I HA -0.009 4.162 4.170 0.000 0.000 0.248 235 I C 2.749 178.773 176.117 -0.155 0.000 1.119 235 I CA 1.197 62.448 61.300 -0.082 0.000 1.417 235 I CB -1.213 36.815 38.000 0.047 0.000 1.078 235 I HN 0.482 nan 8.210 nan 0.000 0.421 236 E N 0.161 120.156 120.200 -0.341 0.000 2.204 236 E HA -0.163 4.187 4.350 0.000 0.000 0.194 236 E C 1.907 178.387 176.600 -0.200 0.000 0.989 236 E CA 1.404 57.437 56.400 -0.612 0.000 0.824 236 E CB 0.308 29.343 29.700 -1.109 0.000 0.756 236 E HN 0.404 nan 8.360 nan 0.000 0.477 237 T N -0.808 113.652 114.554 -0.158 0.000 2.781 237 T HA -0.054 4.296 4.350 0.000 0.000 0.252 237 T C 1.913 176.572 174.700 -0.067 0.000 1.039 237 T CA 1.250 63.295 62.100 -0.091 0.000 1.147 237 T CB -0.095 68.724 68.868 -0.082 0.000 0.865 237 T HN -0.002 nan 8.240 nan 0.000 0.423 238 S N 0.364 116.020 115.700 -0.073 0.000 2.468 238 S HA 0.124 4.595 4.470 0.000 0.000 0.226 238 S C -1.041 173.483 174.600 -0.126 0.000 1.051 238 S CA -0.009 58.142 58.200 -0.082 0.000 0.943 238 S CB -0.562 62.597 63.200 -0.068 0.000 0.810 238 S HN 0.257 nan 8.310 nan 0.000 0.509 239 P HA 0.070 nan 4.420 nan 0.000 0.220 239 P C 1.292 178.384 177.300 -0.346 0.000 1.154 239 P CA 0.591 63.509 63.100 -0.303 0.000 0.837 239 P CB -0.152 31.364 31.700 -0.308 0.000 0.815 240 H N 0.240 119.150 119.070 -0.268 0.000 2.423 240 H HA -0.003 4.554 4.556 0.000 0.000 0.297 240 H C 1.578 176.959 175.328 0.089 0.000 1.075 240 H CA 1.226 57.196 56.048 -0.130 0.000 1.342 240 H CB -0.179 29.470 29.762 -0.188 0.000 1.395 240 H HN 0.070 nan 8.280 nan 0.000 0.530 241 I N 0.523 121.003 120.570 -0.151 0.000 2.400 241 I HA -0.062 4.108 4.170 0.000 0.000 0.248 241 I C -0.695 175.408 176.117 -0.023 0.000 1.109 241 I CA 0.021 61.256 61.300 -0.109 0.000 1.425 241 I CB -0.833 37.144 38.000 -0.039 0.000 1.094 241 I HN 0.189 nan 8.210 nan 0.000 0.425 242 P HA -0.123 nan 4.420 nan 0.000 0.218 242 P C 1.754 179.064 177.300 0.016 0.000 1.149 242 P CA 1.476 64.603 63.100 0.045 0.000 0.817 242 P CB 0.073 31.751 31.700 -0.036 0.000 0.785 243 I N -1.813 118.577 120.570 -0.301 0.000 2.233 243 I HA -0.230 3.940 4.170 0.000 0.000 0.243 243 I C 2.467 178.434 176.117 -0.250 0.000 1.093 243 I CA 1.176 62.148 61.300 -0.547 0.000 1.380 243 I CB -0.736 36.428 38.000 -1.393 0.000 1.067 243 I HN 0.084 nan 8.210 nan 0.000 0.413 244 H N 1.164 120.152 119.070 -0.137 0.000 2.387 244 H HA -0.070 4.486 4.556 0.000 0.000 0.299 244 H C 2.124 177.532 175.328 0.133 0.000 1.099 244 H CA 1.338 57.411 56.048 0.043 0.000 1.315 244 H CB -0.067 29.712 29.762 0.029 0.000 1.380 244 H HN 0.295 nan 8.280 nan 0.000 0.513 245 R N -0.981 119.697 120.500 0.296 0.000 2.299 245 R HA -0.094 4.246 4.340 0.000 0.000 0.197 245 R C 1.720 178.355 176.300 0.558 0.000 0.971 245 R CA 0.320 56.643 56.100 0.372 0.000 1.030 245 R CB 0.056 30.539 30.300 0.304 0.000 0.932 245 R HN 0.319 nan 8.270 nan 0.000 0.477 246 W N -0.525 120.846 121.300 0.119 0.000 2.588 246 W HA 0.024 4.685 4.660 0.000 0.000 0.277 246 W C 1.444 178.008 176.519 0.076 0.000 1.221 246 W CA 0.366 57.587 57.345 -0.207 0.000 1.355 246 W CB 0.259 29.426 29.460 -0.489 0.000 1.083 246 W HN -0.285 nan 8.180 nan 0.000 0.581 247 V N 0.890 120.965 119.914 0.268 0.000 2.535 247 V HA 0.121 4.241 4.120 0.000 0.000 0.246 247 V C 1.647 177.781 176.094 0.066 0.000 1.045 247 V CA 1.128 63.514 62.300 0.144 0.000 1.058 247 V CB -1.561 30.404 31.823 0.237 0.000 0.689 247 V HN 0.091 nan 8.190 nan 0.000 0.461 248 G N 1.367 110.241 108.800 0.124 0.000 2.225 248 G HA2 -0.023 3.937 3.960 0.000 0.000 0.245 248 G HA3 -0.023 3.937 3.960 0.000 0.000 0.245 248 G C -0.262 174.650 174.900 0.020 0.000 1.249 248 G CA 0.081 45.234 45.100 0.088 0.000 0.919 248 G HN 0.323 nan 8.290 nan 0.000 0.486 249 D N 3.448 123.844 120.400 -0.007 0.000 2.363 249 D HA 0.087 4.727 4.640 0.000 0.000 0.263 249 D C -0.616 175.670 176.300 -0.023 0.000 1.258 249 D CA -2.095 51.880 54.000 -0.041 0.000 0.907 249 D CB 1.506 42.285 40.800 -0.036 0.000 1.107 249 D HN 0.166 nan 8.370 nan 0.000 0.495 250 P HA -0.088 nan 4.420 nan 0.000 0.226 250 P C 0.908 178.196 177.300 -0.019 0.000 1.153 250 P CA 0.547 63.634 63.100 -0.023 0.000 0.777 250 P CB 0.353 32.029 31.700 -0.041 0.000 0.794 251 R N -0.910 119.574 120.500 -0.027 0.000 2.189 251 R HA 0.034 4.374 4.340 0.000 0.000 0.223 251 R C 0.913 177.211 176.300 -0.003 0.000 1.092 251 R CA 0.432 56.521 56.100 -0.018 0.000 0.989 251 R CB -0.411 29.876 30.300 -0.022 0.000 0.876 251 R HN 0.293 nan 8.270 nan 0.000 0.457 252 N N -0.089 118.614 118.700 0.004 0.000 2.493 252 N HA 0.063 4.803 4.740 0.000 0.000 0.275 252 N C 0.792 176.319 175.510 0.027 0.000 1.186 252 N CA -0.034 53.029 53.050 0.021 0.000 0.978 252 N CB 1.263 39.770 38.487 0.032 0.000 1.184 252 N HN -0.147 nan 8.380 nan 0.000 0.487 253 T N 0.586 115.162 114.554 0.037 0.000 2.569 253 T HA -0.109 4.241 4.350 0.000 0.000 0.263 253 T C 0.796 175.523 174.700 0.046 0.000 1.074 253 T CA 1.210 63.331 62.100 0.035 0.000 1.176 253 T CB -0.158 68.732 68.868 0.036 0.000 0.863 253 T HN 0.494 nan 8.240 nan 0.000 0.410 254 N N 1.850 120.599 118.700 0.082 0.000 2.455 254 N HA 0.189 4.930 4.740 0.000 0.000 0.258 254 N C -0.313 175.250 175.510 0.088 0.000 1.158 254 N CA -0.059 53.050 53.050 0.097 0.000 0.893 254 N CB -0.286 38.309 38.487 0.180 0.000 1.173 254 N HN 0.351 nan 8.380 nan 0.000 0.503 255 N N 0.778 119.515 118.700 0.060 0.000 2.710 255 N HA -0.204 4.536 4.740 0.000 0.000 0.249 255 N C -0.836 174.706 175.510 0.052 0.000 1.059 255 N CA 0.590 53.671 53.050 0.051 0.000 0.720 255 N CB -0.870 37.653 38.487 0.060 0.000 0.983 255 N HN 0.379 nan 8.380 nan 0.000 0.544 256 E N 0.697 120.928 120.200 0.052 0.000 2.892 256 E HA -0.120 4.230 4.350 0.000 0.000 0.273 256 E C 0.847 177.449 176.600 0.003 0.000 0.921 256 E CA 1.363 57.775 56.400 0.020 0.000 0.968 256 E CB 0.279 30.001 29.700 0.037 0.000 0.941 256 E HN 0.266 nan 8.360 nan 0.000 0.492 257 D N 0.348 120.722 120.400 -0.043 0.000 5.008 257 D HA -0.231 4.409 4.640 0.000 0.000 0.133 257 D C 1.146 177.479 176.300 0.054 0.000 0.637 257 D CA 1.272 55.261 54.000 -0.018 0.000 1.064 257 D CB -1.052 39.761 40.800 0.022 0.000 0.704 257 D HN 0.412 nan 8.370 nan 0.000 0.586 258 M N 0.643 120.323 119.600 0.133 0.000 2.279 258 M HA 0.030 4.510 4.480 0.000 0.000 0.264 258 M C 1.986 178.460 176.300 0.289 0.000 1.062 258 M CA 2.071 57.537 55.300 0.277 0.000 1.099 258 M CB -1.074 31.694 32.600 0.281 0.000 1.394 258 M HN 0.424 nan 8.290 nan 0.000 0.426 259 G N 0.060 108.966 108.800 0.178 0.000 3.124 259 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 259 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 259 G C 0.031 175.008 174.900 0.128 0.000 1.181 259 G CA -0.038 45.160 45.100 0.163 0.000 0.803 259 G HN 0.495 nan 8.290 nan 0.000 0.529 260 N N -1.437 117.338 118.700 0.125 0.000 2.455 260 N HA 0.311 5.051 4.740 0.000 0.000 0.285 260 N C 0.485 176.133 175.510 0.230 0.000 1.080 260 N CA -0.719 52.420 53.050 0.147 0.000 0.932 260 N CB 0.770 39.337 38.487 0.133 0.000 1.610 260 N HN -0.203 nan 8.380 nan 0.000 0.493 261 F N 1.835 121.785 119.950 -0.000 0.000 2.106 261 F HA -0.296 4.231 4.527 0.000 0.000 0.299 261 F C 2.022 177.906 175.800 0.141 0.000 1.082 261 F CA 1.755 59.781 58.000 0.042 0.000 1.244 261 F CB -0.999 37.948 39.000 -0.088 0.000 0.997 261 F HN 0.716 nan 8.300 nan 0.000 0.486 262 Y N 0.416 120.865 120.300 0.250 0.000 2.293 262 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 262 Y C 2.111 178.095 175.900 0.141 0.000 1.137 262 Y CA 1.332 59.527 58.100 0.159 0.000 1.202 262 Y CB -0.995 37.519 38.460 0.090 0.000 0.990 262 Y HN 0.027 nan 8.280 nan 0.000 0.537 263 S N -0.314 114.998 115.700 -0.645 0.000 2.539 263 S HA 0.459 4.929 4.470 0.000 0.000 0.221 263 S C 1.884 176.330 174.600 -0.256 0.000 0.987 263 S CA -0.096 57.754 58.200 -0.583 0.000 0.929 263 S CB -0.061 62.664 63.200 -0.793 0.000 0.832 263 S HN 0.566 nan 8.310 nan 0.000 0.492 264 A N 2.393 125.092 122.820 -0.202 0.000 1.892 264 A HA 0.093 4.413 4.320 0.000 0.000 0.218 264 A C 2.227 179.455 177.584 -0.594 0.000 1.188 264 A CA 1.687 53.580 52.037 -0.240 0.000 0.631 264 A CB -1.688 17.174 19.000 -0.229 0.000 0.822 264 A HN 0.693 nan 8.150 nan 0.000 0.447 265 G N -1.144 107.112 108.800 -0.907 0.000 2.708 265 G HA2 -0.073 3.887 3.960 0.000 0.000 0.210 265 G HA3 -0.073 3.887 3.960 0.000 0.000 0.210 265 G C 1.472 176.188 174.900 -0.306 0.000 1.141 265 G CA 0.551 45.142 45.100 -0.849 0.000 0.788 265 G HN 0.644 nan 8.290 nan 0.000 0.531 266 R N -0.275 120.146 120.500 -0.131 0.000 2.127 266 R HA 0.050 4.390 4.340 0.000 0.000 0.217 266 R C 0.216 176.674 176.300 0.263 0.000 1.074 266 R CA 0.371 56.526 56.100 0.092 0.000 0.991 266 R CB -0.006 30.428 30.300 0.223 0.000 0.895 266 R HN 0.220 nan 8.270 nan 0.000 0.450 267 D N 0.867 121.377 120.400 0.182 0.000 2.277 267 D HA 0.008 4.648 4.640 0.000 0.000 0.249 267 D C 0.808 177.315 176.300 0.344 0.000 1.134 267 D CA -0.335 53.809 54.000 0.240 0.000 0.863 267 D CB 1.305 42.203 40.800 0.163 0.000 1.143 267 D HN -0.157 nan 8.370 nan 0.000 0.458 268 I N 4.567 125.403 120.570 0.442 0.000 2.335 268 I HA -0.182 3.988 4.170 0.000 0.000 0.251 268 I C 1.988 178.416 176.117 0.518 0.000 1.129 268 I CA 1.548 63.190 61.300 0.570 0.000 1.402 268 I CB -0.377 37.896 38.000 0.456 0.000 1.069 268 I HN 0.544 nan 8.210 nan 0.000 0.424 269 A N 0.020 123.045 122.820 0.341 0.000 2.032 269 A HA -0.300 4.020 4.320 0.000 0.000 0.221 269 A C 2.301 180.140 177.584 0.426 0.000 1.165 269 A CA 1.903 54.125 52.037 0.309 0.000 0.645 269 A CB -1.434 17.658 19.000 0.154 0.000 0.807 269 A HN 0.610 nan 8.150 nan 0.000 0.453 270 F N -0.383 119.673 119.950 0.176 0.000 2.126 270 F HA -0.249 4.278 4.527 0.000 0.000 0.299 270 F C 2.002 177.810 175.800 0.013 0.000 1.096 270 F CA 2.011 60.052 58.000 0.067 0.000 1.255 270 F CB -0.379 38.469 39.000 -0.253 0.000 0.997 270 F HN 0.320 nan 8.300 nan 0.000 0.479 271 Y N -0.660 119.825 120.300 0.309 0.000 2.242 271 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 271 Y C 2.754 178.789 175.900 0.224 0.000 1.137 271 Y CA 1.262 59.425 58.100 0.104 0.000 1.181 271 Y CB -1.323 37.104 38.460 -0.056 0.000 0.989 271 Y HN 0.148 nan 8.280 nan 0.000 0.527 272 C N -1.064 118.526 119.300 0.483 0.000 2.446 272 C HA -0.192 4.268 4.460 0.000 0.000 0.277 272 C C 2.685 178.024 174.990 0.582 0.000 1.275 272 C CA 1.406 60.725 59.018 0.501 0.000 1.727 272 C CB -1.267 26.769 27.740 0.494 0.000 2.010 272 C HN 0.628 nan 8.230 nan 0.000 0.486 273 H N -0.659 118.701 119.070 0.485 0.000 2.357 273 H HA -0.142 4.414 4.556 0.000 0.000 0.301 273 H C 2.077 177.515 175.328 0.182 0.000 1.082 273 H CA 1.327 57.644 56.048 0.448 0.000 1.342 273 H CB -0.284 29.626 29.762 0.247 0.000 1.389 273 H HN 0.590 nan 8.280 nan 0.000 0.511 274 H N -0.482 118.496 119.070 -0.154 0.000 2.524 274 H HA -0.034 4.522 4.556 0.000 0.000 0.282 274 H C 2.311 177.618 175.328 -0.035 0.000 1.016 274 H CA 0.728 56.604 56.048 -0.287 0.000 1.270 274 H CB 0.490 29.918 29.762 -0.558 0.000 1.394 274 H HN 0.319 nan 8.280 nan 0.000 0.568 275 S N 0.130 115.942 115.700 0.186 0.000 2.357 275 S HA -0.119 4.351 4.470 0.000 0.000 0.221 275 S C 2.018 176.724 174.600 0.176 0.000 1.031 275 S CA 0.579 58.948 58.200 0.282 0.000 0.982 275 S CB -0.048 63.386 63.200 0.390 0.000 0.853 275 S HN 0.540 nan 8.310 nan 0.000 0.458 276 N N 0.817 119.585 118.700 0.112 0.000 2.244 276 N HA -0.072 4.669 4.740 0.000 0.000 0.183 276 N C 1.694 177.085 175.510 -0.199 0.000 1.016 276 N CA 0.871 53.798 53.050 -0.206 0.000 0.866 276 N CB -0.033 38.149 38.487 -0.510 0.000 0.980 276 N HN 0.193 nan 8.380 nan 0.000 0.430 277 V N 1.501 121.396 119.914 -0.031 0.000 2.307 277 V HA -0.182 3.938 4.120 0.000 0.000 0.245 277 V C 2.284 178.446 176.094 0.113 0.000 1.045 277 V CA 1.852 64.154 62.300 0.004 0.000 1.024 277 V CB -0.511 31.066 31.823 -0.410 0.000 0.651 277 V HN 0.382 nan 8.190 nan 0.000 0.449 278 D N -0.136 120.301 120.400 0.063 0.000 2.117 278 D HA -0.235 4.405 4.640 0.000 0.000 0.198 278 D C 2.306 178.610 176.300 0.006 0.000 0.982 278 D CA 1.358 55.497 54.000 0.232 0.000 0.828 278 D CB -0.088 40.873 40.800 0.268 0.000 0.967 278 D HN 0.346 nan 8.370 nan 0.000 0.464 279 R N -0.438 119.779 120.500 -0.471 0.000 2.139 279 R HA -0.137 4.203 4.340 0.000 0.000 0.243 279 R C 2.251 178.341 176.300 -0.350 0.000 1.145 279 R CA 1.018 56.528 56.100 -0.983 0.000 0.976 279 R CB -0.041 29.464 30.300 -1.326 0.000 0.866 279 R HN 0.186 nan 8.270 nan 0.000 0.449 280 M N -0.971 118.590 119.600 -0.065 0.000 2.296 280 M HA -0.161 4.320 4.480 0.000 0.000 0.265 280 M C 1.706 178.199 176.300 0.323 0.000 1.064 280 M CA 0.827 56.221 55.300 0.155 0.000 1.109 280 M CB -1.034 31.722 32.600 0.260 0.000 1.396 280 M HN 0.313 nan 8.290 nan 0.000 0.430 281 W N 1.751 123.080 121.300 0.048 0.000 2.378 281 W HA -0.103 4.557 4.660 0.000 0.000 0.313 281 W C 2.247 178.744 176.519 -0.038 0.000 1.197 281 W CA 1.785 59.066 57.345 -0.107 0.000 1.304 281 W CB -1.102 28.151 29.460 -0.345 0.000 1.148 281 W HN 0.146 nan 8.180 nan 0.000 0.494 282 T N 1.326 115.865 114.554 -0.024 0.000 2.699 282 T HA -0.239 4.112 4.350 0.000 0.000 0.268 282 T C 1.971 176.616 174.700 -0.092 0.000 1.036 282 T CA 2.293 64.289 62.100 -0.174 0.000 1.147 282 T CB -0.378 68.373 68.868 -0.195 0.000 0.862 282 T HN 0.096 nan 8.240 nan 0.000 0.446 283 I N -0.858 119.700 120.570 -0.020 0.000 2.163 283 I HA -0.144 4.027 4.170 0.000 0.000 0.240 283 I C 2.305 178.454 176.117 0.053 0.000 1.081 283 I CA 1.387 62.706 61.300 0.032 0.000 1.353 283 I CB -0.331 37.755 38.000 0.144 0.000 1.054 283 I HN 0.415 nan 8.210 nan 0.000 0.407 284 W N 1.901 123.088 121.300 -0.187 0.000 2.321 284 W HA -0.278 4.382 4.660 0.000 0.000 0.306 284 W C 2.586 178.895 176.519 -0.350 0.000 1.217 284 W CA 1.673 58.785 57.345 -0.389 0.000 1.257 284 W CB -0.253 28.584 29.460 -1.040 0.000 1.145 284 W HN 0.115 nan 8.180 nan 0.000 0.509 285 Q N -0.575 119.252 119.800 0.046 0.000 2.047 285 Q HA -0.346 3.994 4.340 0.000 0.000 0.211 285 Q C 2.229 178.044 176.000 -0.309 0.000 1.005 285 Q CA 2.463 58.178 55.803 -0.146 0.000 0.866 285 Q CB -0.653 27.971 28.738 -0.189 0.000 0.938 285 Q HN 0.555 nan 8.270 nan 0.000 0.414 286 Q N -0.262 119.404 119.800 -0.224 0.000 2.246 286 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 286 Q C 1.276 177.149 176.000 -0.211 0.000 0.883 286 Q CA 0.005 55.682 55.803 -0.210 0.000 0.952 286 Q CB 0.235 28.881 28.738 -0.153 0.000 1.078 286 Q HN 0.351 nan 8.270 nan 0.000 0.493 287 L N 0.985 122.056 121.223 -0.253 0.000 2.650 287 L HA 0.282 4.623 4.340 0.000 0.000 0.235 287 L C 0.464 177.186 176.870 -0.246 0.000 1.149 287 L CA 0.507 55.226 54.840 -0.200 0.000 0.887 287 L CB -0.159 41.826 42.059 -0.123 0.000 1.021 287 L HN 0.360 nan 8.230 nan 0.000 0.441 295 D N 0.644 121.123 120.400 0.132 0.000 2.913 295 D HA 0.175 4.815 4.640 0.000 0.000 0.293 295 D C -1.423 174.876 176.300 -0.001 0.000 1.238 295 D CA -0.470 53.679 54.000 0.249 0.000 0.738 295 D CB 0.557 41.606 40.800 0.415 0.000 1.254 295 D HN 0.207 nan 8.370 nan 0.000 0.429 296 Y N 0.242 120.382 120.300 -0.266 0.000 2.397 296 Y HA 0.278 4.828 4.550 0.000 0.000 0.335 296 Y C 1.884 177.798 175.900 0.024 0.000 1.213 296 Y CA 0.653 58.567 58.100 -0.310 0.000 1.391 296 Y CB 1.295 39.163 38.460 -0.987 0.000 1.293 296 Y HN 0.329 nan 8.280 nan 0.000 0.557 297 T N -0.531 114.189 114.554 0.277 0.000 3.000 297 T HA 0.063 4.414 4.350 0.000 0.000 0.248 297 T C -0.280 174.580 174.700 0.267 0.000 1.034 297 T CA -0.143 62.108 62.100 0.251 0.000 1.060 297 T CB -0.351 68.618 68.868 0.168 0.000 0.983 297 T HN 0.621 nan 8.240 nan 0.000 0.482 298 D N 2.225 122.805 120.400 0.299 0.000 2.648 298 D HA 0.031 4.672 4.640 0.000 0.000 0.229 298 D C 1.154 177.593 176.300 0.233 0.000 1.119 298 D CA 0.347 54.512 54.000 0.275 0.000 0.850 298 D CB 0.667 41.690 40.800 0.371 0.000 1.169 298 D HN 0.143 nan 8.370 nan 0.000 0.489 299 S N 1.494 117.301 115.700 0.179 0.000 2.382 299 S HA -0.149 4.321 4.470 0.000 0.000 0.228 299 S C 1.253 175.923 174.600 0.118 0.000 1.027 299 S CA 0.710 58.990 58.200 0.133 0.000 0.991 299 S CB -0.017 63.243 63.200 0.100 0.000 0.823 299 S HN 0.491 nan 8.310 nan 0.000 0.469 300 D N -0.176 120.321 120.400 0.163 0.000 2.265 300 D HA -0.090 4.551 4.640 0.000 0.000 0.208 300 D C 1.221 177.592 176.300 0.119 0.000 0.977 300 D CA 0.575 54.682 54.000 0.179 0.000 0.871 300 D CB -0.079 40.891 40.800 0.283 0.000 0.925 300 D HN 0.591 nan 8.370 nan 0.000 0.485 301 W N 0.817 121.907 121.300 -0.350 0.000 2.539 301 W HA 0.089 4.750 4.660 0.000 0.000 0.299 301 W C 1.919 178.205 176.519 -0.388 0.000 1.165 301 W CA 0.419 57.231 57.345 -0.889 0.000 1.400 301 W CB -0.514 28.068 29.460 -1.463 0.000 1.123 301 W HN -0.171 nan 8.180 nan 0.000 0.533 302 L N 1.364 122.566 121.223 -0.035 0.000 2.081 302 L HA -0.277 4.063 4.340 0.000 0.000 0.212 302 L C 1.706 178.489 176.870 -0.145 0.000 1.080 302 L CA 1.505 56.272 54.840 -0.123 0.000 0.754 302 L CB -0.883 41.210 42.059 0.057 0.000 0.893 302 L HN 0.117 nan 8.230 nan 0.000 0.433 303 N N -0.082 118.563 118.700 -0.093 0.000 2.336 303 N HA 0.128 4.869 4.740 0.000 0.000 0.189 303 N C 0.678 176.097 175.510 -0.151 0.000 1.113 303 N CA 0.328 53.324 53.050 -0.091 0.000 0.858 303 N CB 0.226 38.693 38.487 -0.033 0.000 0.970 303 N HN 0.174 nan 8.380 nan 0.000 0.471 304 A N 0.849 123.543 122.820 -0.211 0.000 2.547 304 A HA 0.301 4.622 4.320 0.000 0.000 0.233 304 A C 0.433 177.744 177.584 -0.455 0.000 1.067 304 A CA 0.621 52.488 52.037 -0.284 0.000 0.763 304 A CB 0.224 19.051 19.000 -0.288 0.000 1.007 304 A HN 0.110 nan 8.150 nan 0.000 0.506 305 T N 0.604 114.831 114.554 -0.546 0.000 2.896 305 T HA 0.697 5.048 4.350 0.000 0.000 0.297 305 T C -1.101 173.162 174.700 -0.729 0.000 1.108 305 T CA -0.085 61.665 62.100 -0.582 0.000 1.004 305 T CB 0.819 69.523 68.868 -0.272 0.000 1.159 305 T HN 0.423 nan 8.240 nan 0.000 0.499 306 F N 0.675 120.579 119.950 -0.076 0.000 2.664 306 F HA 0.790 5.318 4.527 0.000 0.000 0.329 306 F C -0.675 175.012 175.800 -0.188 0.000 1.090 306 F CA -1.331 56.617 58.000 -0.086 0.000 0.978 306 F CB 1.425 40.384 39.000 -0.068 0.000 1.378 306 F HN 0.348 nan 8.300 nan 0.000 0.495 307 L N 1.341 122.511 121.223 -0.089 0.000 2.385 307 L HA 0.745 5.085 4.340 0.000 0.000 0.273 307 L C -1.951 174.643 176.870 -0.460 0.000 0.990 307 L CA -0.196 54.520 54.840 -0.207 0.000 0.821 307 L CB 1.343 43.298 42.059 -0.174 0.000 1.279 307 L HN 0.558 nan 8.230 nan 0.000 0.412 308 F N 2.441 122.255 119.950 -0.227 0.000 2.650 308 F HA 0.471 4.999 4.527 0.000 0.000 0.320 308 F C -1.100 174.382 175.800 -0.531 0.000 1.091 308 F CA -0.563 57.260 58.000 -0.296 0.000 0.962 308 F CB 1.629 40.336 39.000 -0.489 0.000 1.363 308 F HN 0.203 nan 8.300 nan 0.000 0.482 309 Y N 1.401 121.658 120.300 -0.072 0.000 2.330 309 Y HA 0.296 4.847 4.550 0.000 0.000 0.336 309 Y C 0.120 175.844 175.900 -0.293 0.000 1.036 309 Y CA -0.793 57.234 58.100 -0.121 0.000 1.125 309 Y CB 0.847 39.312 38.460 0.008 0.000 1.194 309 Y HN 0.523 nan 8.280 nan 0.000 0.469 310 D N 0.554 120.842 120.400 -0.186 0.000 2.451 310 D HA 0.061 4.701 4.640 0.000 0.000 0.259 310 D C 0.614 176.989 176.300 0.126 0.000 1.201 310 D CA -0.490 53.460 54.000 -0.083 0.000 1.028 310 D CB 0.632 41.452 40.800 0.033 0.000 1.095 310 D HN 0.556 nan 8.370 nan 0.000 0.539 311 E N -0.333 119.982 120.200 0.192 0.000 2.209 311 E HA -0.202 4.148 4.350 0.000 0.000 0.196 311 E C 0.794 177.449 176.600 0.091 0.000 0.993 311 E CA 1.435 57.901 56.400 0.111 0.000 0.819 311 E CB -0.763 28.984 29.700 0.078 0.000 0.745 311 E HN 0.552 nan 8.360 nan 0.000 0.477 312 N N -0.474 118.295 118.700 0.114 0.000 2.336 312 N HA 0.183 4.924 4.740 0.000 0.000 0.189 312 N C 0.809 176.383 175.510 0.106 0.000 1.113 312 N CA 0.267 53.377 53.050 0.099 0.000 0.858 312 N CB 0.867 39.418 38.487 0.106 0.000 0.970 312 N HN 0.342 nan 8.380 nan 0.000 0.471 313 G N 0.082 108.963 108.800 0.136 0.000 2.268 313 G HA2 -0.284 3.676 3.960 0.000 0.000 0.240 313 G HA3 -0.284 3.676 3.960 0.000 0.000 0.240 313 G C 0.160 175.218 174.900 0.263 0.000 1.010 313 G CA -0.308 44.908 45.100 0.193 0.000 0.618 313 G HN 0.238 nan 8.290 nan 0.000 0.516 314 Q N 1.164 121.049 119.800 0.141 0.000 2.337 314 Q HA 0.564 4.904 4.340 0.000 0.000 0.270 314 Q C 0.615 176.551 176.000 -0.106 0.000 1.002 314 Q CA 0.722 56.561 55.803 0.061 0.000 0.888 314 Q CB 1.102 29.877 28.738 0.061 0.000 1.222 314 Q HN 0.916 nan 8.270 nan 0.000 0.400 315 A N 3.074 125.746 122.820 -0.246 0.000 2.362 315 A HA 0.475 4.795 4.320 0.000 0.000 0.276 315 A C -0.638 176.769 177.584 -0.295 0.000 1.153 315 A CA -0.390 51.317 52.037 -0.550 0.000 0.813 315 A CB 0.819 19.508 19.000 -0.520 0.000 1.081 315 A HN 0.467 nan 8.150 nan 0.000 0.507 316 V N 3.152 122.872 119.914 -0.324 0.000 2.841 316 V HA 0.453 4.573 4.120 0.000 0.000 0.310 316 V C -0.460 175.537 176.094 -0.162 0.000 1.090 316 V CA -0.827 61.362 62.300 -0.185 0.000 0.930 316 V CB 2.124 33.829 31.823 -0.196 0.000 1.014 316 V HN 0.931 nan 8.190 nan 0.000 0.425 317 K N 4.210 124.564 120.400 -0.076 0.000 2.263 317 K HA 0.664 4.984 4.320 0.000 0.000 0.272 317 K C -1.340 175.221 176.600 -0.064 0.000 1.033 317 K CA -0.327 55.914 56.287 -0.077 0.000 0.884 317 K CB 1.614 34.076 32.500 -0.063 0.000 1.107 317 K HN 0.504 nan 8.250 nan 0.000 0.460 318 V N 5.513 125.332 119.914 -0.159 0.000 2.459 318 V HA 0.419 4.539 4.120 0.000 0.000 0.295 318 V C -0.471 175.408 176.094 -0.360 0.000 1.029 318 V CA -0.790 61.277 62.300 -0.389 0.000 0.874 318 V CB 1.670 32.984 31.823 -0.847 0.000 0.985 318 V HN 0.777 nan 8.190 nan 0.000 0.438 319 R N 5.016 125.388 120.500 -0.213 0.000 2.460 319 R HA 0.583 4.924 4.340 0.000 0.000 0.303 319 R C 0.593 176.938 176.300 0.076 0.000 0.968 319 R CA -0.792 55.237 56.100 -0.119 0.000 0.889 319 R CB 1.452 31.707 30.300 -0.075 0.000 1.123 319 R HN 0.549 nan 8.270 nan 0.000 0.455 320 I N 2.188 122.742 120.570 -0.026 0.000 2.145 320 I HA -0.310 3.860 4.170 0.000 0.000 0.244 320 I C 2.404 178.510 176.117 -0.019 0.000 1.075 320 I CA 2.189 63.501 61.300 0.020 0.000 1.332 320 I CB -0.759 36.952 38.000 -0.481 0.000 1.033 320 I HN 1.068 nan 8.210 nan 0.000 0.410 321 G N 0.772 109.513 108.800 -0.099 0.000 2.545 321 G HA2 -0.322 3.639 3.960 0.000 0.000 0.222 321 G HA3 -0.322 3.639 3.960 0.000 0.000 0.222 321 G C 1.117 176.043 174.900 0.042 0.000 1.126 321 G CA 1.569 46.643 45.100 -0.044 0.000 0.754 321 G HN 0.376 nan 8.290 nan 0.000 0.583 322 D N 0.173 120.670 120.400 0.161 0.000 2.234 322 D HA -0.026 4.614 4.640 0.000 0.000 0.205 322 D C 2.574 178.889 176.300 0.026 0.000 0.962 322 D CA 1.140 55.238 54.000 0.163 0.000 0.855 322 D CB -0.247 40.756 40.800 0.338 0.000 0.951 322 D HN 0.455 nan 8.370 nan 0.000 0.500 323 S N 0.301 116.028 115.700 0.044 0.000 2.859 323 S HA 0.065 4.535 4.470 0.000 0.000 0.245 323 S C 1.334 175.850 174.600 -0.140 0.000 1.008 323 S CA -0.204 57.839 58.200 -0.262 0.000 1.089 323 S CB -0.281 62.689 63.200 -0.383 0.000 0.798 323 S HN 0.040 nan 8.310 nan 0.000 0.477 324 L N 0.886 122.023 121.223 -0.143 0.000 2.354 324 L HA 0.354 4.694 4.340 0.000 0.000 0.212 324 L C 0.757 177.403 176.870 -0.372 0.000 1.091 324 L CA 1.029 55.737 54.840 -0.219 0.000 0.828 324 L CB -0.768 41.262 42.059 -0.049 0.000 0.973 324 L HN 0.494 nan 8.230 nan 0.000 0.461 325 D N -0.255 119.967 120.400 -0.297 0.000 2.425 325 D HA 0.084 4.724 4.640 0.000 0.000 0.240 325 D C 0.687 176.768 176.300 -0.364 0.000 1.080 325 D CA -0.123 53.693 54.000 -0.306 0.000 0.836 325 D CB 1.513 42.185 40.800 -0.213 0.000 1.125 325 D HN 0.217 nan 8.370 nan 0.000 0.525 326 N N 2.592 121.014 118.700 -0.463 0.000 2.216 326 N HA -0.200 4.541 4.740 0.000 0.000 0.183 326 N C 1.404 176.542 175.510 -0.620 0.000 1.017 326 N CA 0.859 53.457 53.050 -0.754 0.000 0.861 326 N CB 0.063 37.924 38.487 -1.043 0.000 0.986 326 N HN 0.358 nan 8.380 nan 0.000 0.428 327 Q N 0.386 119.951 119.800 -0.390 0.000 2.096 327 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 327 Q C 1.695 177.585 176.000 -0.183 0.000 0.982 327 Q CA 1.286 56.940 55.803 -0.249 0.000 0.850 327 Q CB -0.228 28.403 28.738 -0.178 0.000 0.901 327 Q HN 0.316 nan 8.270 nan 0.000 0.422 328 K N 0.811 121.100 120.400 -0.185 0.000 2.209 328 K HA 0.002 4.322 4.320 0.000 0.000 0.204 328 K C 1.709 178.238 176.600 -0.117 0.000 1.048 328 K CA 0.955 57.162 56.287 -0.132 0.000 0.940 328 K CB -0.012 32.409 32.500 -0.132 0.000 0.729 328 K HN 0.150 nan 8.250 nan 0.000 0.451 329 M N -1.205 118.293 119.600 -0.168 0.000 2.618 329 M HA 0.131 4.611 4.480 0.000 0.000 0.240 329 M C 0.689 177.076 176.300 0.145 0.000 1.123 329 M CA 0.722 55.984 55.300 -0.064 0.000 1.060 329 M CB 0.390 32.905 32.600 -0.143 0.000 1.535 329 M HN 0.338 nan 8.290 nan 0.000 0.507 330 G N 1.367 110.186 108.800 0.031 0.000 2.137 330 G HA2 -0.291 3.670 3.960 0.000 0.000 0.237 330 G HA3 -0.291 3.670 3.960 0.000 0.000 0.237 330 G C -0.393 174.585 174.900 0.129 0.000 1.002 330 G CA 0.480 45.626 45.100 0.077 0.000 0.702 330 G HN 0.651 nan 8.290 nan 0.000 0.515 331 Y N -1.436 118.827 120.300 -0.060 0.000 2.597 331 Y HA 0.796 5.346 4.550 0.000 0.000 0.340 331 Y C -0.629 175.180 175.900 -0.152 0.000 1.097 331 Y CA -1.189 56.838 58.100 -0.122 0.000 1.037 331 Y CB 1.215 39.588 38.460 -0.145 0.000 1.305 331 Y HN 0.516 nan 8.280 nan 0.000 0.463 332 K N 0.494 120.866 120.400 -0.047 0.000 2.579 332 K HA 0.494 4.815 4.320 0.000 0.000 0.284 332 K C -1.847 174.625 176.600 -0.214 0.000 0.990 332 K CA -0.935 55.276 56.287 -0.127 0.000 0.880 332 K CB 1.643 34.097 32.500 -0.077 0.000 1.488 332 K HN 0.632 nan 8.250 nan 0.000 0.425 333 Y N 0.383 120.707 120.300 0.040 0.000 2.488 333 Y HA 0.605 5.155 4.550 0.000 0.000 0.385 333 Y C 0.496 176.471 175.900 0.124 0.000 1.371 333 Y CA -0.125 58.001 58.100 0.044 0.000 1.712 333 Y CB 0.614 38.916 38.460 -0.263 0.000 1.715 333 Y HN 0.802 nan 8.280 nan 0.000 0.607 334 A N -0.253 122.811 122.820 0.406 0.000 2.435 334 A HA 0.613 4.933 4.320 0.000 0.000 0.304 334 A C -1.124 176.610 177.584 0.250 0.000 1.064 334 A CA -1.161 51.043 52.037 0.279 0.000 0.727 334 A CB 0.924 20.069 19.000 0.243 0.000 1.284 334 A HN 0.510 nan 8.150 nan 0.000 0.415 335 K N 1.827 122.308 120.400 0.134 0.000 2.405 335 K HA 0.245 4.565 4.320 0.000 0.000 0.273 335 K C -0.206 176.466 176.600 0.120 0.000 1.116 335 K CA 1.233 57.577 56.287 0.095 0.000 1.155 335 K CB -0.428 32.100 32.500 0.047 0.000 0.858 335 K HN 0.747 nan 8.250 nan 0.000 0.477 336 T N 2.593 117.228 114.554 0.135 0.000 2.993 336 T HA 0.450 4.800 4.350 0.000 0.000 0.312 336 T C -2.654 172.104 174.700 0.096 0.000 1.115 336 T CA -1.982 60.208 62.100 0.151 0.000 1.027 336 T CB 1.563 70.594 68.868 0.271 0.000 1.116 336 T HN 0.222 nan 8.240 nan 0.000 0.464 337 P HA 0.145 nan 4.420 nan 0.000 0.266 337 P C -0.635 176.659 177.300 -0.009 0.000 1.193 337 P CA -0.478 62.630 63.100 0.015 0.000 0.770 337 P CB 0.552 32.269 31.700 0.029 0.000 0.836 338 L N 4.489 125.618 121.223 -0.157 0.000 2.709 338 L HA 0.181 4.521 4.340 0.000 0.000 0.236 338 L C -1.077 175.501 176.870 -0.486 0.000 1.266 338 L CA -1.589 52.993 54.840 -0.431 0.000 0.987 338 L CB 0.266 41.917 42.059 -0.679 0.000 1.306 338 L HN 0.287 nan 8.230 nan 0.000 0.467 339 P HA -0.215 nan 4.420 nan 0.000 0.217 339 P C 1.503 178.782 177.300 -0.036 0.000 1.148 339 P CA 1.515 64.578 63.100 -0.062 0.000 0.834 339 P CB -0.142 31.596 31.700 0.063 0.000 0.783 340 W N -0.762 120.574 121.300 0.060 0.000 2.961 340 W HA 0.223 4.883 4.660 0.000 0.000 0.240 340 W C 0.418 177.014 176.519 0.129 0.000 1.305 340 W CA -0.464 56.933 57.345 0.087 0.000 1.465 340 W CB -1.240 28.296 29.460 0.126 0.000 1.135 340 W HN -0.110 nan 8.180 nan 0.000 0.688 341 L N 0.000 121.021 121.223 -0.336 0.000 2.949 341 L HA 0.000 4.340 4.340 0.000 0.000 0.249 341 L CA 0.000 54.697 54.840 -0.239 0.000 0.813 341 L CB 0.000 41.712 42.059 -0.579 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502