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 2ivf_1_B DATA FIRST_RESID 16 DATA SEQUENCE KRQLVTVIDL NKCLGCQTCT VACKNIWTKR PGTEHMRWNN VTTYPGKGYP DATA SEQUENCE RDYERKGGGF LRGEPQPGVL PTLIDSGDDF QFNHKEVFYE GKGQTVHFHP DATA SEQUENCE TSKSTGKDPA WGYNWDEDQG GGKWPNPFFF YLARMCNHCT NPACLAACPT DATA SEQUENCE GAIYKREDNG IVLVDQERCK GHRHCVEACP YKAIYFNPVS QTSEKCILCY DATA SEQUENCE PRIEKGIANA CNRQCPGRVR AFGYLDDTTS HVHKLVKKWK VALPLHAEYG DATA SEQUENCE TGPNIYYVPP MGARGFGEDG EITDKTRIPL DVLEGLFGPE VKRVLAVLHT DATA SEQUENCE ERENMRAGRG SELMDLLISK KWSDRFGGFT NDPLTQS 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.611 176.600 0.018 0.000 0.988 16 K CA 0.000 56.299 56.287 0.020 0.000 0.838 16 K CB 0.000 32.517 32.500 0.029 0.000 1.064 17 R N 1.772 122.300 120.500 0.047 0.000 2.817 17 R HA 0.555 4.892 4.340 -0.005 0.000 0.268 17 R C -1.425 174.973 176.300 0.163 0.000 1.027 17 R CA -1.303 54.846 56.100 0.083 0.000 0.928 17 R CB 1.951 32.251 30.300 -0.001 0.000 1.228 17 R HN 0.483 nan 8.270 nan 0.000 0.469 18 Q N 1.443 121.372 119.800 0.214 0.000 2.275 18 Q HA 0.365 4.702 4.340 -0.005 0.000 0.266 18 Q C -1.626 174.454 176.000 0.132 0.000 1.002 18 Q CA -0.339 55.563 55.803 0.165 0.000 0.761 18 Q CB 1.558 30.379 28.738 0.138 0.000 1.255 18 Q HN 0.554 nan 8.270 nan 0.000 0.446 19 L N 3.973 125.194 121.223 -0.002 0.000 2.416 19 L HA 0.521 4.858 4.340 -0.005 0.000 0.272 19 L C 0.044 176.856 176.870 -0.096 0.000 1.161 19 L CA -0.510 54.175 54.840 -0.258 0.000 0.845 19 L CB 0.555 42.407 42.059 -0.346 0.000 1.119 19 L HN 0.602 nan 8.230 nan 0.000 0.464 20 V N -0.005 119.823 119.914 -0.143 0.000 3.007 20 V HA 0.701 4.818 4.120 -0.005 0.000 0.311 20 V C -0.351 175.801 176.094 0.097 0.000 1.120 20 V CA -0.398 61.940 62.300 0.063 0.000 0.980 20 V CB 2.228 34.151 31.823 0.167 0.000 1.033 20 V HN 0.654 nan 8.190 nan 0.000 0.429 21 T N 2.523 117.187 114.554 0.183 0.000 2.863 21 T HA 0.703 5.051 4.350 -0.005 0.000 0.285 21 T C -0.682 174.070 174.700 0.086 0.000 1.009 21 T CA -0.388 61.815 62.100 0.171 0.000 0.989 21 T CB 1.687 70.638 68.868 0.139 0.000 1.004 21 T HN 0.776 nan 8.240 nan 0.000 0.455 22 V N 4.227 124.164 119.914 0.038 0.000 2.513 22 V HA 0.560 4.677 4.120 -0.005 0.000 0.299 22 V C -0.388 175.650 176.094 -0.094 0.000 1.035 22 V CA -0.745 61.538 62.300 -0.029 0.000 0.889 22 V CB 1.517 33.332 31.823 -0.014 0.000 0.988 22 V HN 0.752 nan 8.190 nan 0.000 0.440 23 I N 3.511 123.956 120.570 -0.209 0.000 2.418 23 I HA 0.361 4.528 4.170 -0.005 0.000 0.287 23 I C -0.835 175.254 176.117 -0.047 0.000 1.008 23 I CA -0.473 60.748 61.300 -0.132 0.000 1.104 23 I CB 1.941 39.812 38.000 -0.216 0.000 1.264 23 I HN 0.502 nan 8.210 nan 0.000 0.438 24 D N 7.013 127.415 120.400 0.002 0.000 2.380 24 D HA 0.246 4.883 4.640 -0.005 0.000 0.230 24 D C 0.804 177.128 176.300 0.040 0.000 1.154 24 D CA -0.154 53.840 54.000 -0.009 0.000 0.859 24 D CB 1.289 42.074 40.800 -0.024 0.000 1.045 24 D HN 0.463 nan 8.370 nan 0.000 0.495 25 L N 3.260 124.496 121.223 0.022 0.000 2.376 25 L HA -0.059 4.278 4.340 -0.005 0.000 0.219 25 L C 1.909 178.794 176.870 0.025 0.000 1.133 25 L CA 0.269 55.146 54.840 0.061 0.000 0.816 25 L CB -0.223 41.801 42.059 -0.059 0.000 0.933 25 L HN 0.376 nan 8.230 nan 0.000 0.449 26 N N 0.743 119.422 118.700 -0.035 0.000 2.289 26 N HA -0.150 4.587 4.740 -0.005 0.000 0.184 26 N C 1.476 177.006 175.510 0.033 0.000 1.016 26 N CA 1.173 54.207 53.050 -0.027 0.000 0.872 26 N CB 0.050 38.493 38.487 -0.074 0.000 0.973 26 N HN 0.471 nan 8.380 nan 0.000 0.433 27 K N -0.123 120.309 120.400 0.055 0.000 2.361 27 K HA 0.115 4.432 4.320 -0.005 0.000 0.194 27 K C 0.504 177.182 176.600 0.129 0.000 1.032 27 K CA -0.200 56.133 56.287 0.077 0.000 1.048 27 K CB 0.520 33.054 32.500 0.058 0.000 0.842 27 K HN 0.022 nan 8.250 nan 0.000 0.526 28 C N 2.474 121.883 119.300 0.181 0.000 2.629 28 C HA 0.195 4.652 4.460 -0.005 0.000 0.410 28 C C 1.386 176.564 174.990 0.314 0.000 1.339 28 C CA -0.721 58.441 59.018 0.240 0.000 1.810 28 C CB -0.830 27.098 27.740 0.313 0.000 2.549 28 C HN 0.486 nan 8.230 nan 0.000 0.589 29 L N 4.449 125.793 121.223 0.201 0.000 2.769 29 L HA 0.481 4.818 4.340 -0.005 0.000 0.240 29 L C 1.330 178.071 176.870 -0.215 0.000 1.163 29 L CA 0.448 55.381 54.840 0.155 0.000 0.962 29 L CB -0.475 41.646 42.059 0.102 0.000 1.258 29 L HN 0.895 nan 8.230 nan 0.000 0.513 30 G N 0.963 109.540 108.800 -0.371 0.000 2.225 30 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.267 30 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.267 30 G C 0.828 175.478 174.900 -0.415 0.000 1.024 30 G CA 0.527 45.118 45.100 -0.848 0.000 0.784 30 G HN 0.834 nan 8.290 nan 0.000 0.507 31 C N -1.994 117.197 119.300 -0.182 0.000 2.500 31 C HA 0.346 4.803 4.460 -0.005 0.000 0.273 31 C C 1.817 176.775 174.990 -0.054 0.000 1.428 31 C CA 0.934 59.894 59.018 -0.098 0.000 1.766 31 C CB -0.022 27.691 27.740 -0.044 0.000 1.817 31 C HN 0.883 nan 8.230 nan 0.000 0.543 32 Q N -0.083 119.701 119.800 -0.028 0.000 2.416 32 Q HA -0.218 4.120 4.340 -0.005 0.000 0.235 32 Q C 1.050 177.054 176.000 0.006 0.000 0.773 32 Q CA 1.688 57.501 55.803 0.017 0.000 1.286 32 Q CB -2.725 26.032 28.738 0.032 0.000 1.556 32 Q HN 0.812 nan 8.270 nan 0.000 0.650 33 T N -0.255 114.301 114.554 0.003 0.000 2.720 33 T HA -0.203 4.145 4.350 -0.005 0.000 0.268 33 T C 1.945 176.648 174.700 0.005 0.000 1.037 33 T CA 1.774 63.873 62.100 -0.003 0.000 1.144 33 T CB -0.654 68.215 68.868 0.002 0.000 0.864 33 T HN 0.742 nan 8.240 nan 0.000 0.444 34 C N 1.725 121.045 119.300 0.033 0.000 2.413 34 C HA -0.097 4.360 4.460 -0.005 0.000 0.277 34 C C 2.783 177.786 174.990 0.021 0.000 1.265 34 C CA 0.858 59.903 59.018 0.044 0.000 1.752 34 C CB -1.865 25.922 27.740 0.079 0.000 1.998 34 C HN 0.446 nan 8.230 nan 0.000 0.489 35 T N 2.374 116.932 114.554 0.006 0.000 2.674 35 T HA -0.166 4.181 4.350 -0.005 0.000 0.265 35 T C 2.019 176.657 174.700 -0.103 0.000 1.039 35 T CA 2.436 64.504 62.100 -0.054 0.000 1.150 35 T CB -0.649 68.191 68.868 -0.047 0.000 0.864 35 T HN 0.778 nan 8.240 nan 0.000 0.427 36 V N 0.714 120.578 119.914 -0.084 0.000 2.548 36 V HA 0.124 4.242 4.120 -0.005 0.000 0.249 36 V C 2.611 178.640 176.094 -0.107 0.000 1.055 36 V CA 1.252 63.488 62.300 -0.106 0.000 1.065 36 V CB -1.452 30.320 31.823 -0.086 0.000 0.681 36 V HN 0.427 nan 8.190 nan 0.000 0.462 37 A N -0.209 122.568 122.820 -0.073 0.000 1.865 37 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 37 A C 2.498 180.027 177.584 -0.092 0.000 1.191 37 A CA 2.202 54.195 52.037 -0.073 0.000 0.623 37 A CB -1.448 17.537 19.000 -0.025 0.000 0.826 37 A HN 0.715 nan 8.150 nan 0.000 0.444 38 C N -0.726 118.554 119.300 -0.034 0.000 2.432 38 C HA -0.064 4.393 4.460 -0.005 0.000 0.277 38 C C 2.692 177.610 174.990 -0.121 0.000 1.249 38 C CA 1.754 60.795 59.018 0.038 0.000 1.725 38 C CB -1.049 26.759 27.740 0.113 0.000 2.028 38 C HN 0.661 nan 8.230 nan 0.000 0.477 39 K N 0.724 121.009 120.400 -0.191 0.000 2.097 39 K HA -0.059 4.259 4.320 -0.005 0.000 0.206 39 K C 1.788 178.224 176.600 -0.273 0.000 1.049 39 K CA 1.662 57.785 56.287 -0.274 0.000 0.933 39 K CB -0.261 32.083 32.500 -0.260 0.000 0.717 39 K HN 0.554 nan 8.250 nan 0.000 0.442 40 N N 0.053 118.603 118.700 -0.249 0.000 2.515 40 N HA -0.006 4.732 4.740 -0.005 0.000 0.185 40 N C 1.249 176.555 175.510 -0.340 0.000 1.109 40 N CA 0.803 53.704 53.050 -0.248 0.000 0.903 40 N CB 0.279 38.652 38.487 -0.190 0.000 0.969 40 N HN 0.291 nan 8.380 nan 0.000 0.450 41 I N -1.779 118.486 120.570 -0.509 0.000 2.685 41 I HA -0.008 4.159 4.170 -0.005 0.000 0.251 41 I C 1.360 177.011 176.117 -0.777 0.000 1.102 41 I CA 0.580 61.374 61.300 -0.844 0.000 1.442 41 I CB -0.089 37.024 38.000 -1.479 0.000 1.194 41 I HN 0.047 nan 8.210 nan 0.000 0.448 42 W N 0.448 121.601 121.300 -0.246 0.000 2.808 42 W HA 0.095 4.753 4.660 -0.005 0.000 0.266 42 W C 1.176 177.387 176.519 -0.514 0.000 1.247 42 W CA 0.424 57.563 57.345 -0.344 0.000 1.440 42 W CB 0.097 29.308 29.460 -0.414 0.000 1.040 42 W HN -0.006 nan 8.180 nan 0.000 0.606 43 T N -2.531 111.797 114.554 -0.377 0.000 3.483 43 T HA 0.365 4.712 4.350 -0.005 0.000 0.258 43 T C 0.307 174.824 174.700 -0.306 0.000 1.013 43 T CA -0.542 61.277 62.100 -0.469 0.000 1.078 43 T CB -0.126 68.267 68.868 -0.792 0.000 1.111 43 T HN -0.051 nan 8.240 nan 0.000 0.538 44 K N 0.639 120.910 120.400 -0.214 0.000 2.374 44 K HA 0.276 4.593 4.320 -0.005 0.000 0.202 44 K C 0.609 177.149 176.600 -0.099 0.000 1.040 44 K CA -0.429 55.769 56.287 -0.149 0.000 1.085 44 K CB 0.728 33.144 32.500 -0.139 0.000 0.873 44 K HN 0.303 nan 8.250 nan 0.000 0.539 45 R N 1.831 122.276 120.500 -0.091 0.000 2.594 45 R HA 0.121 4.459 4.340 -0.005 0.000 0.272 45 R C -2.544 173.735 176.300 -0.035 0.000 1.074 45 R CA -1.872 54.200 56.100 -0.047 0.000 1.105 45 R CB -0.093 30.195 30.300 -0.021 0.000 1.008 45 R HN -0.141 nan 8.270 nan 0.000 0.472 46 P HA -0.079 nan 4.420 nan 0.000 0.262 46 P C 0.553 177.855 177.300 0.002 0.000 1.182 46 P CA 1.091 64.190 63.100 -0.002 0.000 0.761 46 P CB 0.509 32.210 31.700 0.001 0.000 0.795 47 G N 2.460 111.274 108.800 0.024 0.000 2.176 47 G HA2 -0.274 3.684 3.960 -0.005 0.000 0.253 47 G HA3 -0.274 3.684 3.960 -0.005 0.000 0.253 47 G C 0.716 175.665 174.900 0.081 0.000 0.979 47 G CA 0.571 45.700 45.100 0.048 0.000 0.641 47 G HN 0.672 nan 8.290 nan 0.000 0.530 48 T N -2.416 112.125 114.554 -0.021 0.000 3.044 48 T HA 0.397 4.744 4.350 -0.005 0.000 0.260 48 T C 1.473 175.992 174.700 -0.301 0.000 1.019 48 T CA 1.024 63.008 62.100 -0.194 0.000 0.921 48 T CB 0.441 69.189 68.868 -0.200 0.000 1.053 48 T HN 0.234 nan 8.240 nan 0.000 0.533 49 E N 1.941 122.080 120.200 -0.103 0.000 2.153 49 E HA -0.172 4.175 4.350 -0.005 0.000 0.194 49 E C 2.026 178.567 176.600 -0.098 0.000 0.988 49 E CA 1.562 57.906 56.400 -0.092 0.000 0.811 49 E CB -0.338 29.366 29.700 0.008 0.000 0.746 49 E HN 0.810 nan 8.360 nan 0.000 0.466 50 H N -0.217 118.818 119.070 -0.058 0.000 2.546 50 H HA 0.070 4.623 4.556 -0.005 0.000 0.277 50 H C 0.306 175.599 175.328 -0.058 0.000 1.004 50 H CA 0.279 56.315 56.048 -0.021 0.000 1.231 50 H CB -0.388 29.418 29.762 0.074 0.000 1.382 50 H HN 0.146 nan 8.280 nan 0.000 0.580 51 M N 1.896 121.089 119.600 -0.677 0.000 2.146 51 M HA 0.240 4.717 4.480 -0.005 0.000 0.352 51 M C -0.274 175.661 176.300 -0.608 0.000 1.343 51 M CA 0.024 54.903 55.300 -0.702 0.000 1.115 51 M CB 0.979 33.137 32.600 -0.736 0.000 1.657 51 M HN -0.087 nan 8.290 nan 0.000 0.471 52 R N 2.406 122.602 120.500 -0.506 0.000 2.664 52 R HA 0.183 4.520 4.340 -0.005 0.000 0.281 52 R C -0.047 176.151 176.300 -0.170 0.000 1.383 52 R CA -0.174 55.631 56.100 -0.491 0.000 1.563 52 R CB 0.199 29.973 30.300 -0.877 0.000 1.131 52 R HN 0.720 nan 8.270 nan 0.000 0.599 53 W N 0.122 121.261 121.300 -0.269 0.000 2.338 53 W HA -0.120 4.537 4.660 -0.005 0.000 0.304 53 W C 0.556 177.093 176.519 0.031 0.000 1.212 53 W CA 0.621 57.929 57.345 -0.063 0.000 1.264 53 W CB -0.553 28.894 29.460 -0.022 0.000 1.142 53 W HN 0.335 nan 8.180 nan 0.000 0.512 54 N N 1.426 120.255 118.700 0.215 0.000 2.422 54 N HA 0.079 4.816 4.740 -0.005 0.000 0.266 54 N C -0.563 174.980 175.510 0.054 0.000 1.007 54 N CA -0.229 52.909 53.050 0.146 0.000 0.941 54 N CB 0.236 38.794 38.487 0.118 0.000 1.115 54 N HN -0.019 nan 8.380 nan 0.000 0.492 55 N N 1.953 120.726 118.700 0.121 0.000 2.240 55 N HA 0.465 5.202 4.740 -0.005 0.000 0.302 55 N C -1.638 174.007 175.510 0.225 0.000 1.106 55 N CA -0.681 52.437 53.050 0.114 0.000 0.778 55 N CB 1.991 40.482 38.487 0.006 0.000 1.431 55 N HN 0.095 nan 8.380 nan 0.000 0.479 56 V N 0.404 120.476 119.914 0.264 0.000 2.569 56 V HA 0.546 4.663 4.120 -0.005 0.000 0.301 56 V C -0.076 176.108 176.094 0.150 0.000 1.044 56 V CA -0.532 61.904 62.300 0.226 0.000 0.874 56 V CB 1.180 33.116 31.823 0.188 0.000 1.002 56 V HN 1.017 nan 8.190 nan 0.000 0.424 57 T N 0.153 114.837 114.554 0.217 0.000 2.864 57 T HA 0.593 4.940 4.350 -0.005 0.000 0.289 57 T C -0.244 174.621 174.700 0.274 0.000 1.082 57 T CA -0.765 61.439 62.100 0.173 0.000 1.009 57 T CB 1.996 70.978 68.868 0.190 0.000 1.234 57 T HN 0.417 nan 8.240 nan 0.000 0.526 58 T N 1.687 116.365 114.554 0.207 0.000 2.856 58 T HA 0.446 4.794 4.350 -0.005 0.000 0.292 58 T C -1.413 173.303 174.700 0.027 0.000 0.980 58 T CA -0.152 62.031 62.100 0.139 0.000 1.091 58 T CB 0.101 68.998 68.868 0.048 0.000 0.936 58 T HN 0.570 nan 8.240 nan 0.000 0.503 59 Y N 3.997 124.138 120.300 -0.266 0.000 2.409 59 Y HA 0.420 4.967 4.550 -0.004 0.000 0.343 59 Y C -2.481 173.156 175.900 -0.437 0.000 0.973 59 Y CA -2.701 55.163 58.100 -0.393 0.000 1.064 59 Y CB 1.693 39.792 38.460 -0.602 0.000 1.207 59 Y HN 0.445 nan 8.280 nan 0.000 0.452 60 P HA 0.248 nan 4.420 nan 0.000 0.265 60 P C -0.436 176.489 177.300 -0.625 0.000 1.187 60 P CA 0.625 62.997 63.100 -1.214 0.000 0.766 60 P CB 0.657 31.980 31.700 -0.628 0.000 0.820 61 G N 1.179 109.673 108.800 -0.509 0.000 2.430 61 G HA2 0.179 4.136 3.960 -0.005 0.000 0.300 61 G HA3 0.179 4.136 3.960 -0.005 0.000 0.300 61 G C -0.177 174.737 174.900 0.024 0.000 1.330 61 G CA -0.640 44.394 45.100 -0.109 0.000 0.813 61 G HN 0.244 nan 8.290 nan 0.000 0.487 62 K N -0.222 120.286 120.400 0.180 0.000 2.418 62 K HA 0.330 4.647 4.320 -0.005 0.000 0.195 62 K C 1.452 178.241 176.600 0.316 0.000 1.035 62 K CA 0.796 57.194 56.287 0.184 0.000 1.003 62 K CB 0.077 32.649 32.500 0.121 0.000 0.793 62 K HN 1.394 nan 8.250 nan 0.000 0.494 63 G N 1.285 110.330 108.800 0.409 0.000 2.645 63 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.239 63 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.239 63 G C -1.156 174.092 174.900 0.581 0.000 1.331 63 G CA -0.114 45.307 45.100 0.534 0.000 0.890 63 G HN 0.289 nan 8.290 nan 0.000 0.572 64 Y N 0.804 121.358 120.300 0.424 0.000 2.401 64 Y HA 0.583 5.130 4.550 -0.005 0.000 0.330 64 Y C -2.340 173.728 175.900 0.280 0.000 1.071 64 Y CA -1.720 56.607 58.100 0.378 0.000 1.049 64 Y CB 2.077 40.760 38.460 0.373 0.000 1.239 64 Y HN 0.609 nan 8.280 nan 0.000 0.437 65 P HA 0.075 nan 4.420 nan 0.000 0.270 65 P C -0.844 176.548 177.300 0.152 0.000 1.227 65 P CA -0.202 62.717 63.100 -0.301 0.000 0.788 65 P CB 0.524 32.112 31.700 -0.186 0.000 0.926 66 R N 1.871 122.496 120.500 0.208 0.000 2.486 66 R HA -0.133 4.205 4.340 -0.005 0.000 0.304 66 R C -0.196 176.114 176.300 0.017 0.000 0.913 66 R CA 0.754 56.917 56.100 0.104 0.000 1.124 66 R CB -0.902 29.258 30.300 -0.233 0.000 0.891 66 R HN 0.513 nan 8.270 nan 0.000 0.410 67 D N 3.006 123.424 120.400 0.029 0.000 2.837 67 D HA -0.267 4.371 4.640 -0.005 0.000 0.230 67 D C 0.594 176.875 176.300 -0.031 0.000 1.152 67 D CA 1.473 55.447 54.000 -0.044 0.000 0.736 67 D CB -1.391 39.335 40.800 -0.123 0.000 1.084 67 D HN 0.792 nan 8.370 nan 0.000 0.429 68 Y N -0.165 120.138 120.300 0.005 0.000 2.315 68 Y HA -0.132 4.415 4.550 -0.005 0.000 0.288 68 Y C 1.760 177.619 175.900 -0.068 0.000 1.154 68 Y CA 1.711 59.798 58.100 -0.021 0.000 1.229 68 Y CB -0.501 37.987 38.460 0.047 0.000 0.980 68 Y HN 0.112 nan 8.280 nan 0.000 0.540 69 E N 0.481 120.219 120.200 -0.770 0.000 2.478 69 E HA -0.033 4.314 4.350 -0.005 0.000 0.198 69 E C 1.487 177.876 176.600 -0.352 0.000 1.046 69 E CA 0.403 56.407 56.400 -0.660 0.000 0.870 69 E CB -0.040 29.313 29.700 -0.578 0.000 0.818 69 E HN 0.585 nan 8.360 nan 0.000 0.527 70 R N 0.216 120.564 120.500 -0.253 0.000 2.397 70 R HA 0.154 4.491 4.340 -0.005 0.000 0.241 70 R C 0.953 177.149 176.300 -0.173 0.000 0.914 70 R CA 0.087 56.076 56.100 -0.185 0.000 1.071 70 R CB 0.390 30.606 30.300 -0.140 0.000 1.116 70 R HN -0.047 nan 8.270 nan 0.000 0.524 71 K N 0.759 121.048 120.400 -0.184 0.000 2.397 71 K HA 0.157 4.475 4.320 -0.005 0.000 0.202 71 K C 0.596 177.086 176.600 -0.185 0.000 1.022 71 K CA 0.288 56.486 56.287 -0.149 0.000 1.141 71 K CB 1.105 33.546 32.500 -0.098 0.000 0.857 71 K HN 0.263 nan 8.250 nan 0.000 0.514 72 G N 1.016 109.665 108.800 -0.252 0.000 2.598 72 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.244 72 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.244 72 G C 0.272 174.981 174.900 -0.319 0.000 1.302 72 G CA -0.488 44.449 45.100 -0.272 0.000 0.903 72 G HN 0.659 nan 8.290 nan 0.000 0.575 73 G N -2.260 106.372 108.800 -0.280 0.000 2.698 73 G HA2 0.474 4.431 3.960 -0.005 0.000 0.225 73 G HA3 0.474 4.431 3.960 -0.005 0.000 0.225 73 G C 1.229 175.894 174.900 -0.392 0.000 1.345 73 G CA 1.104 46.021 45.100 -0.305 0.000 0.871 73 G HN 3.296 nan 8.290 nan 0.000 0.540 74 G N -1.898 106.630 108.800 -0.452 0.000 2.645 74 G HA2 0.303 4.260 3.960 -0.005 0.000 0.239 74 G HA3 0.303 4.260 3.960 -0.005 0.000 0.239 74 G C -0.244 174.275 174.900 -0.636 0.000 1.331 74 G CA 0.557 45.358 45.100 -0.498 0.000 0.890 74 G HN 1.885 nan 8.290 nan 0.000 0.572 75 F N -1.000 118.952 119.950 0.004 0.000 2.565 75 F HA 0.718 5.242 4.527 -0.004 0.000 0.313 75 F C 0.177 175.994 175.800 0.028 0.000 1.091 75 F CA -0.713 57.296 58.000 0.016 0.000 0.915 75 F CB 2.212 41.235 39.000 0.038 0.000 1.208 75 F HN 0.519 nan 8.300 nan 0.000 0.453 76 L N 3.897 125.237 121.223 0.195 0.000 2.376 76 L HA 0.603 4.941 4.340 -0.005 0.000 0.275 76 L C 0.123 177.056 176.870 0.105 0.000 0.987 76 L CA -0.327 54.586 54.840 0.122 0.000 0.828 76 L CB 1.057 43.154 42.059 0.063 0.000 1.249 76 L HN 0.693 nan 8.230 nan 0.000 0.409 77 R N 3.380 123.933 120.500 0.089 0.000 3.758 77 R HA -0.203 4.134 4.340 -0.005 0.000 0.299 77 R C 0.953 177.288 176.300 0.059 0.000 1.182 77 R CA 0.665 56.802 56.100 0.062 0.000 0.809 77 R CB -2.484 27.844 30.300 0.047 0.000 1.249 77 R HN 1.230 nan 8.270 nan 0.000 0.497 78 G N -0.052 108.797 108.800 0.080 0.000 2.179 78 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.257 78 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.257 78 G C -0.135 174.833 174.900 0.114 0.000 1.010 78 G CA 0.775 45.895 45.100 0.034 0.000 0.736 78 G HN 0.571 nan 8.290 nan 0.000 0.513 79 E N 1.333 121.639 120.200 0.177 0.000 2.156 79 E HA 0.350 4.697 4.350 -0.005 0.000 0.279 79 E C -2.334 174.404 176.600 0.230 0.000 0.965 79 E CA -2.097 54.405 56.400 0.171 0.000 0.789 79 E CB 1.844 31.597 29.700 0.088 0.000 1.098 79 E HN 0.179 nan 8.360 nan 0.000 0.397 80 P HA -0.018 nan 4.420 nan 0.000 0.271 80 P C -0.801 176.466 177.300 -0.055 0.000 1.216 80 P CA -0.099 63.029 63.100 0.047 0.000 0.776 80 P CB 0.755 32.489 31.700 0.056 0.000 0.881 81 Q N 2.949 122.654 119.800 -0.158 0.000 2.337 81 Q HA 0.439 4.776 4.340 -0.005 0.000 0.266 81 Q C -2.144 173.767 176.000 -0.149 0.000 1.023 81 Q CA -2.152 53.571 55.803 -0.134 0.000 0.829 81 Q CB 1.257 29.901 28.738 -0.156 0.000 1.306 81 Q HN 0.395 nan 8.270 nan 0.000 0.449 82 P HA 0.290 nan 4.420 nan 0.000 0.272 82 P C -0.351 176.875 177.300 -0.123 0.000 1.230 82 P CA -0.031 63.007 63.100 -0.102 0.000 0.788 82 P CB 0.913 32.566 31.700 -0.077 0.000 0.949 83 G N -0.393 108.340 108.800 -0.111 0.000 2.798 83 G HA2 0.644 4.602 3.960 -0.005 0.000 0.286 83 G HA3 0.644 4.602 3.960 -0.005 0.000 0.286 83 G C -1.041 173.802 174.900 -0.095 0.000 1.389 83 G CA -0.712 44.315 45.100 -0.122 0.000 0.894 83 G HN 0.536 nan 8.290 nan 0.000 0.488 84 V N -2.036 117.819 119.914 -0.097 0.000 2.914 84 V HA 0.778 4.895 4.120 -0.005 0.000 0.314 84 V C -0.405 175.641 176.094 -0.080 0.000 1.084 84 V CA -1.198 61.052 62.300 -0.083 0.000 0.963 84 V CB 1.615 33.389 31.823 -0.081 0.000 1.025 84 V HN 0.680 nan 8.190 nan 0.000 0.432 85 L N 3.577 124.754 121.223 -0.076 0.000 2.305 85 L HA 0.514 4.851 4.340 -0.005 0.000 0.281 85 L C -2.056 174.782 176.870 -0.053 0.000 1.085 85 L CA -1.448 53.349 54.840 -0.072 0.000 0.813 85 L CB 1.218 43.224 42.059 -0.089 0.000 1.157 85 L HN 0.545 nan 8.230 nan 0.000 0.436 86 P HA 0.154 nan 4.420 nan 0.000 0.272 86 P C -0.360 176.945 177.300 0.009 0.000 1.223 86 P CA -0.479 62.614 63.100 -0.011 0.000 0.784 86 P CB 0.637 32.343 31.700 0.010 0.000 0.923 87 T N -0.871 113.689 114.554 0.010 0.000 2.862 87 T HA 0.183 4.531 4.350 -0.005 0.000 0.276 87 T C 1.040 175.771 174.700 0.051 0.000 0.974 87 T CA -0.696 61.415 62.100 0.018 0.000 0.966 87 T CB 0.312 69.181 68.868 0.001 0.000 1.072 87 T HN 0.150 nan 8.240 nan 0.000 0.538 88 L N 0.494 121.735 121.223 0.030 0.000 2.042 88 L HA 0.042 4.379 4.340 -0.005 0.000 0.210 88 L C 2.289 179.230 176.870 0.119 0.000 1.076 88 L CA 1.496 56.349 54.840 0.022 0.000 0.749 88 L CB -1.204 40.847 42.059 -0.013 0.000 0.893 88 L HN 0.824 nan 8.230 nan 0.000 0.432 89 I N -0.491 120.153 120.570 0.124 0.000 2.179 89 I HA -0.277 3.890 4.170 -0.005 0.000 0.242 89 I C 2.072 178.367 176.117 0.298 0.000 1.088 89 I CA 1.344 62.770 61.300 0.210 0.000 1.357 89 I CB -0.593 37.498 38.000 0.150 0.000 1.051 89 I HN 0.251 nan 8.210 nan 0.000 0.409 90 D N 0.619 121.112 120.400 0.154 0.000 2.158 90 D HA -0.148 4.490 4.640 -0.005 0.000 0.197 90 D C 2.020 178.455 176.300 0.226 0.000 0.995 90 D CA 1.381 55.458 54.000 0.129 0.000 0.846 90 D CB -0.171 40.642 40.800 0.021 0.000 0.941 90 D HN 0.222 nan 8.370 nan 0.000 0.456 91 S N -1.089 114.746 115.700 0.226 0.000 2.671 91 S HA 0.322 4.789 4.470 -0.005 0.000 0.220 91 S C 1.528 176.435 174.600 0.512 0.000 0.951 91 S CA 0.455 58.818 58.200 0.270 0.000 0.932 91 S CB 0.738 64.169 63.200 0.386 0.000 0.777 91 S HN 0.461 nan 8.310 nan 0.000 0.508 92 G N 1.521 110.615 108.800 0.490 0.000 2.194 92 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.236 92 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.236 92 G C -0.033 174.964 174.900 0.161 0.000 0.987 92 G CA -0.050 45.312 45.100 0.437 0.000 0.635 92 G HN 0.490 nan 8.290 nan 0.000 0.520 93 D N -0.537 119.982 120.400 0.198 0.000 4.160 93 D HA -0.142 4.495 4.640 -0.005 0.000 0.291 93 D C -0.751 175.596 176.300 0.079 0.000 2.226 93 D CA 1.918 56.005 54.000 0.145 0.000 1.157 93 D CB -0.932 40.003 40.800 0.224 0.000 1.020 93 D HN 0.702 nan 8.370 nan 0.000 1.219 94 D N 0.049 120.512 120.400 0.106 0.000 2.668 94 D HA 0.229 4.866 4.640 -0.005 0.000 0.247 94 D C -0.652 175.760 176.300 0.186 0.000 1.268 94 D CA -0.423 53.631 54.000 0.091 0.000 0.842 94 D CB -0.479 40.388 40.800 0.110 0.000 1.399 94 D HN 0.152 nan 8.370 nan 0.000 0.530 95 F N 1.524 121.496 119.950 0.037 0.000 2.608 95 F HA 0.179 4.704 4.527 -0.004 0.000 0.380 95 F C 1.320 176.998 175.800 -0.204 0.000 1.083 95 F CA 0.049 57.966 58.000 -0.139 0.000 1.266 95 F CB 0.365 39.234 39.000 -0.220 0.000 1.076 95 F HN 0.226 nan 8.300 nan 0.000 0.574 96 Q N 3.294 123.004 119.800 -0.150 0.000 2.222 96 Q HA 0.500 4.837 4.340 -0.005 0.000 0.252 96 Q C -0.859 174.808 176.000 -0.555 0.000 0.926 96 Q CA -0.422 55.286 55.803 -0.158 0.000 0.899 96 Q CB 1.952 30.631 28.738 -0.098 0.000 1.250 96 Q HN 0.439 nan 8.270 nan 0.000 0.441 97 F N 0.958 120.824 119.950 -0.141 0.000 2.618 97 F HA 0.319 4.843 4.527 -0.005 0.000 0.332 97 F C 0.842 176.401 175.800 -0.400 0.000 1.061 97 F CA -0.905 56.830 58.000 -0.442 0.000 0.974 97 F CB 1.262 39.981 39.000 -0.469 0.000 1.310 97 F HN 0.473 nan 8.300 nan 0.000 0.491 98 N N -0.336 118.066 118.700 -0.497 0.000 2.598 98 N HA 0.113 4.850 4.740 -0.005 0.000 0.309 98 N C 0.075 175.415 175.510 -0.282 0.000 1.645 98 N CA -0.236 52.602 53.050 -0.352 0.000 0.936 98 N CB -0.803 37.382 38.487 -0.503 0.000 1.323 98 N HN 0.619 nan 8.380 nan 0.000 0.497 99 H N 0.944 119.941 119.070 -0.121 0.000 2.289 99 H HA -0.121 4.432 4.556 -0.004 0.000 0.296 99 H C 1.943 176.915 175.328 -0.592 0.000 1.091 99 H CA 2.362 58.157 56.048 -0.422 0.000 1.274 99 H CB 0.247 29.996 29.762 -0.021 0.000 1.364 99 H HN 0.330 nan 8.280 nan 0.000 0.490 100 K N 0.648 121.065 120.400 0.028 0.000 2.044 100 K HA -0.256 4.061 4.320 -0.005 0.000 0.210 100 K C 2.245 178.853 176.600 0.012 0.000 1.049 100 K CA 1.836 58.220 56.287 0.162 0.000 0.927 100 K CB -0.043 32.573 32.500 0.194 0.000 0.713 100 K HN 0.389 nan 8.250 nan 0.000 0.443 101 E N -0.117 120.038 120.200 -0.075 0.000 2.085 101 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 101 E C 1.793 178.329 176.600 -0.106 0.000 0.994 101 E CA 1.501 57.856 56.400 -0.075 0.000 0.801 101 E CB 0.158 29.794 29.700 -0.108 0.000 0.743 101 E HN 0.168 nan 8.360 nan 0.000 0.453 102 V N 0.293 120.058 119.914 -0.248 0.000 2.453 102 V HA -0.168 3.949 4.120 -0.005 0.000 0.247 102 V C 1.762 177.820 176.094 -0.061 0.000 1.048 102 V CA 1.311 63.494 62.300 -0.194 0.000 1.049 102 V CB -0.406 31.259 31.823 -0.264 0.000 0.672 102 V HN 0.268 nan 8.190 nan 0.000 0.457 103 F N -1.741 118.067 119.950 -0.238 0.000 2.446 103 F HA 0.216 4.740 4.527 -0.005 0.000 0.292 103 F C 1.715 177.220 175.800 -0.491 0.000 1.096 103 F CA 0.076 57.745 58.000 -0.553 0.000 1.438 103 F CB -0.513 37.779 39.000 -1.181 0.000 1.107 103 F HN 0.184 nan 8.300 nan 0.000 0.546 104 Y N -1.212 119.217 120.300 0.214 0.000 2.563 104 Y HA 0.271 4.818 4.550 -0.004 0.000 0.250 104 Y C 1.273 177.223 175.900 0.083 0.000 1.126 104 Y CA -0.771 57.412 58.100 0.139 0.000 1.231 104 Y CB -0.325 38.215 38.460 0.134 0.000 1.288 104 Y HN 0.049 nan 8.280 nan 0.000 0.537 105 E N 0.030 120.334 120.200 0.174 0.000 2.463 105 E HA 0.235 4.582 4.350 -0.005 0.000 0.193 105 E C 1.250 177.900 176.600 0.084 0.000 1.041 105 E CA 0.365 56.834 56.400 0.114 0.000 0.879 105 E CB 0.181 29.927 29.700 0.077 0.000 0.997 105 E HN 0.474 nan 8.360 nan 0.000 0.478 106 G N 2.338 111.191 108.800 0.089 0.000 2.179 106 G HA2 -0.348 3.610 3.960 -0.005 0.000 0.257 106 G HA3 -0.348 3.610 3.960 -0.005 0.000 0.257 106 G C 0.720 175.651 174.900 0.052 0.000 1.010 106 G CA 0.632 45.773 45.100 0.068 0.000 0.736 106 G HN 0.258 nan 8.290 nan 0.000 0.513 107 K N 0.046 120.476 120.400 0.051 0.000 2.404 107 K HA 0.387 4.704 4.320 -0.005 0.000 0.194 107 K C 2.048 178.675 176.600 0.045 0.000 1.023 107 K CA 0.391 56.703 56.287 0.042 0.000 1.094 107 K CB 0.248 32.769 32.500 0.035 0.000 0.841 107 K HN 1.143 nan 8.250 nan 0.000 0.523 108 G N 2.075 110.905 108.800 0.050 0.000 2.596 108 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.295 108 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.295 108 G C 0.335 175.270 174.900 0.058 0.000 1.240 108 G CA 0.342 45.472 45.100 0.050 0.000 0.985 108 G HN 0.322 nan 8.290 nan 0.000 0.555 109 Q N 1.038 120.870 119.800 0.053 0.000 2.322 109 Q HA 0.272 4.609 4.340 -0.005 0.000 0.203 109 Q C 2.410 178.451 176.000 0.068 0.000 0.923 109 Q CA 1.448 57.288 55.803 0.062 0.000 0.949 109 Q CB -0.012 28.752 28.738 0.044 0.000 1.039 109 Q HN 0.852 nan 8.270 nan 0.000 0.496 110 T N -3.527 111.065 114.554 0.062 0.000 3.113 110 T HA 0.153 4.500 4.350 -0.005 0.000 0.256 110 T C 0.690 175.442 174.700 0.087 0.000 1.131 110 T CA 0.381 62.518 62.100 0.062 0.000 1.074 110 T CB -0.179 68.714 68.868 0.043 0.000 0.944 110 T HN 0.085 nan 8.240 nan 0.000 0.516 111 V N -0.445 119.532 119.914 0.105 0.000 3.078 111 V HA 0.888 5.005 4.120 -0.005 0.000 0.311 111 V C -1.049 175.159 176.094 0.190 0.000 1.138 111 V CA -1.467 60.901 62.300 0.115 0.000 1.007 111 V CB 1.817 33.661 31.823 0.036 0.000 1.045 111 V HN 0.734 nan 8.190 nan 0.000 0.432 112 H N 0.805 119.939 119.070 0.106 0.000 2.977 112 H HA 0.732 5.285 4.556 -0.005 0.000 0.350 112 H C -1.348 174.079 175.328 0.166 0.000 1.238 112 H CA -1.017 55.111 56.048 0.133 0.000 1.124 112 H CB 1.586 31.420 29.762 0.120 0.000 1.866 112 H HN 0.749 nan 8.280 nan 0.000 0.550 113 F N 3.083 123.053 119.950 0.034 0.000 2.506 113 F HA 0.312 4.836 4.527 -0.005 0.000 0.371 113 F C -0.325 175.497 175.800 0.037 0.000 1.078 113 F CA 0.664 58.612 58.000 -0.087 0.000 1.195 113 F CB -0.199 38.775 39.000 -0.043 0.000 1.099 113 F HN 0.887 nan 8.300 nan 0.000 0.548 114 H N 5.070 123.771 119.070 -0.615 0.000 3.037 114 H HA 0.568 5.122 4.556 -0.003 0.000 0.336 114 H C -3.354 171.636 175.328 -0.564 0.000 1.323 114 H CA -2.268 53.547 56.048 -0.388 0.000 1.159 114 H CB 1.075 30.599 29.762 -0.397 0.000 1.882 114 H HN 0.209 nan 8.280 nan 0.000 0.535 115 P HA 0.306 nan 4.420 nan 0.000 0.279 115 P C -0.753 176.212 177.300 -0.558 0.000 1.252 115 P CA -0.331 62.201 63.100 -0.947 0.000 0.811 115 P CB 1.439 32.560 31.700 -0.965 0.000 1.035 116 T N 0.147 114.325 114.554 -0.626 0.000 2.921 116 T HA 0.251 4.599 4.350 -0.005 0.000 0.297 116 T C -0.213 174.313 174.700 -0.290 0.000 1.013 116 T CA -0.410 61.483 62.100 -0.344 0.000 0.990 116 T CB 1.018 69.741 68.868 -0.243 0.000 1.023 116 T HN 0.394 nan 8.240 nan 0.000 0.447 117 S N 1.677 117.263 115.700 -0.190 0.000 2.549 117 S HA 0.123 4.591 4.470 -0.005 0.000 0.283 117 S C 1.313 175.926 174.600 0.023 0.000 1.320 117 S CA -0.235 57.961 58.200 -0.007 0.000 1.058 117 S CB 0.516 63.723 63.200 0.011 0.000 0.882 117 S HN 0.746 nan 8.310 nan 0.000 0.498 118 K N 2.925 123.379 120.400 0.090 0.000 2.366 118 K HA -0.007 4.310 4.320 -0.005 0.000 0.198 118 K C 2.102 178.725 176.600 0.039 0.000 1.044 118 K CA 0.892 57.212 56.287 0.056 0.000 0.973 118 K CB -0.185 32.360 32.500 0.075 0.000 0.767 118 K HN 0.596 nan 8.250 nan 0.000 0.475 119 S N -0.462 115.268 115.700 0.049 0.000 2.356 119 S HA -0.077 4.390 4.470 -0.005 0.000 0.219 119 S C 1.829 176.438 174.600 0.014 0.000 1.036 119 S CA 1.611 59.830 58.200 0.031 0.000 0.965 119 S CB -0.096 63.130 63.200 0.044 0.000 0.864 119 S HN 0.550 nan 8.310 nan 0.000 0.471 120 T N -2.581 111.977 114.554 0.008 0.000 3.044 120 T HA 0.370 4.718 4.350 -0.005 0.000 0.250 120 T C 1.576 176.265 174.700 -0.018 0.000 1.081 120 T CA 1.001 63.096 62.100 -0.009 0.000 1.040 120 T CB -0.073 68.784 68.868 -0.018 0.000 0.962 120 T HN 0.867 nan 8.240 nan 0.000 0.506 121 G N 1.613 110.400 108.800 -0.021 0.000 2.175 121 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.265 121 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.265 121 G C 0.029 174.901 174.900 -0.047 0.000 0.979 121 G CA 0.815 45.895 45.100 -0.033 0.000 0.663 121 G HN 0.706 nan 8.290 nan 0.000 0.533 122 K N -0.236 120.131 120.400 -0.054 0.000 2.312 122 K HA 0.489 4.806 4.320 -0.005 0.000 0.236 122 K C -0.688 175.854 176.600 -0.097 0.000 1.079 122 K CA -1.108 55.140 56.287 -0.064 0.000 0.900 122 K CB 0.868 33.336 32.500 -0.053 0.000 1.297 122 K HN -0.006 nan 8.250 nan 0.000 0.498 123 D N 3.128 123.465 120.400 -0.106 0.000 2.455 123 D HA 0.062 4.699 4.640 -0.005 0.000 0.241 123 D C -2.098 174.117 176.300 -0.142 0.000 1.138 123 D CA -0.765 53.151 54.000 -0.141 0.000 0.877 123 D CB 0.081 40.802 40.800 -0.132 0.000 1.187 123 D HN 0.201 nan 8.370 nan 0.000 0.451 124 P HA 0.217 nan 4.420 nan 0.000 0.278 124 P C -0.649 176.531 177.300 -0.199 0.000 1.238 124 P CA -0.464 62.503 63.100 -0.223 0.000 0.794 124 P CB 1.215 32.646 31.700 -0.449 0.000 0.955 125 A N 2.407 125.057 122.820 -0.285 0.000 2.470 125 A HA 0.268 4.585 4.320 -0.005 0.000 0.251 125 A C -0.088 176.974 177.584 -0.870 0.000 1.245 125 A CA -0.202 51.621 52.037 -0.356 0.000 0.932 125 A CB -0.029 18.904 19.000 -0.112 0.000 1.037 125 A HN 0.692 nan 8.150 nan 0.000 0.522 126 W N -1.315 119.227 121.300 -1.264 0.000 3.059 126 W HA 0.460 5.116 4.660 -0.006 0.000 0.329 126 W C -0.758 175.532 176.519 -0.381 0.000 1.246 126 W CA 0.197 56.780 57.345 -1.270 0.000 1.190 126 W CB 1.033 30.161 29.460 -0.554 0.000 1.423 126 W HN 0.411 nan 8.180 nan 0.000 0.571 127 G N 1.138 109.496 108.800 -0.736 0.000 2.430 127 G HA2 0.287 4.244 3.960 -0.005 0.000 0.300 127 G HA3 0.287 4.244 3.960 -0.005 0.000 0.300 127 G C -2.178 172.502 174.900 -0.367 0.000 1.330 127 G CA -1.017 43.955 45.100 -0.214 0.000 0.813 127 G HN 0.628 nan 8.290 nan 0.000 0.487 128 Y N 1.469 121.645 120.300 -0.207 0.000 2.805 128 Y HA 0.213 4.761 4.550 -0.005 0.000 0.331 128 Y C 1.283 177.119 175.900 -0.107 0.000 1.241 128 Y CA 1.323 59.382 58.100 -0.067 0.000 1.546 128 Y CB 0.360 38.751 38.460 -0.114 0.000 1.248 128 Y HN 0.867 nan 8.280 nan 0.000 0.559 129 N N 4.234 122.480 118.700 -0.757 0.000 2.747 129 N HA -0.280 4.457 4.740 -0.005 0.000 0.249 129 N C 0.656 175.971 175.510 -0.326 0.000 1.107 129 N CA 1.091 53.782 53.050 -0.599 0.000 0.707 129 N CB -1.624 36.416 38.487 -0.746 0.000 1.054 129 N HN 0.946 nan 8.380 nan 0.000 0.555 130 W N 0.739 121.631 121.300 -0.679 0.000 2.402 130 W HA -0.098 4.558 4.660 -0.007 0.000 0.286 130 W C 0.864 177.170 176.519 -0.354 0.000 1.221 130 W CA 1.782 58.755 57.345 -0.620 0.000 1.257 130 W CB -0.129 28.595 29.460 -1.226 0.000 1.120 130 W HN 0.433 nan 8.180 nan 0.000 0.551 131 D N 0.113 120.462 120.400 -0.086 0.000 2.434 131 D HA -0.027 4.610 4.640 -0.005 0.000 0.232 131 D C 0.101 176.376 176.300 -0.041 0.000 1.166 131 D CA -0.128 53.899 54.000 0.045 0.000 0.830 131 D CB -1.078 39.880 40.800 0.263 0.000 0.960 131 D HN 0.143 nan 8.370 nan 0.000 0.497 132 E N 0.873 121.008 120.200 -0.108 0.000 2.529 132 E HA -0.102 4.245 4.350 -0.005 0.000 0.259 132 E C -0.293 176.240 176.600 -0.112 0.000 0.966 132 E CA 0.319 56.670 56.400 -0.081 0.000 0.937 132 E CB 0.183 29.817 29.700 -0.109 0.000 0.923 132 E HN -0.023 nan 8.360 nan 0.000 0.468 133 D N 2.337 122.666 120.400 -0.118 0.000 3.041 133 D HA -0.205 4.432 4.640 -0.005 0.000 0.220 133 D C 0.383 176.438 176.300 -0.408 0.000 1.157 133 D CA 1.384 55.180 54.000 -0.340 0.000 0.876 133 D CB -0.836 39.831 40.800 -0.220 0.000 1.107 133 D HN 0.598 nan 8.370 nan 0.000 0.422 134 Q N -0.732 118.901 119.800 -0.278 0.000 2.252 134 Q HA 0.407 4.744 4.340 -0.005 0.000 0.195 134 Q C 1.663 177.531 176.000 -0.220 0.000 0.974 134 Q CA 0.682 56.362 55.803 -0.204 0.000 0.846 134 Q CB 0.256 28.932 28.738 -0.103 0.000 0.943 134 Q HN 0.351 nan 8.270 nan 0.000 0.516 135 G N -0.075 108.599 108.800 -0.209 0.000 2.562 135 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.250 135 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.250 135 G C 0.021 174.733 174.900 -0.313 0.000 1.269 135 G CA -0.456 44.499 45.100 -0.242 0.000 0.919 135 G HN 0.650 nan 8.290 nan 0.000 0.574 136 G N -2.653 105.826 108.800 -0.533 0.000 2.921 136 G HA2 0.947 4.904 3.960 -0.005 0.000 0.291 136 G HA3 0.947 4.904 3.960 -0.005 0.000 0.291 136 G C 0.673 175.182 174.900 -0.651 0.000 1.370 136 G CA 1.067 45.796 45.100 -0.619 0.000 0.847 136 G HN 2.826 nan 8.290 nan 0.000 0.532 137 G N -0.938 107.668 108.800 -0.324 0.000 2.698 137 G HA2 0.198 4.155 3.960 -0.005 0.000 0.225 137 G HA3 0.198 4.155 3.960 -0.005 0.000 0.225 137 G C -0.537 174.423 174.900 0.100 0.000 1.345 137 G CA 0.211 45.370 45.100 0.100 0.000 0.871 137 G HN 0.915 nan 8.290 nan 0.000 0.540 138 K N -0.814 119.684 120.400 0.163 0.000 2.468 138 K HA 0.348 4.665 4.320 -0.005 0.000 0.252 138 K C -0.139 176.576 176.600 0.192 0.000 0.932 138 K CA -0.935 55.450 56.287 0.165 0.000 0.794 138 K CB 1.302 33.885 32.500 0.137 0.000 1.241 138 K HN 0.726 nan 8.250 nan 0.000 0.428 139 W N 6.586 127.924 121.300 0.064 0.000 2.343 139 W HA 0.017 4.675 4.660 -0.003 0.000 0.337 139 W C -1.774 174.774 176.519 0.049 0.000 1.320 139 W CA -0.625 56.754 57.345 0.057 0.000 1.290 139 W CB 0.787 30.263 29.460 0.026 0.000 1.206 139 W HN 0.514 nan 8.180 nan 0.000 0.565 140 P HA 0.048 nan 4.420 nan 0.000 0.258 140 P C -0.275 176.686 177.300 -0.564 0.000 1.416 140 P CA 0.363 62.625 63.100 -1.397 0.000 0.927 140 P CB 0.192 31.191 31.700 -1.168 0.000 1.444 141 N N 1.647 120.245 118.700 -0.169 0.000 2.699 141 N HA 0.196 4.933 4.740 -0.005 0.000 0.317 141 N C -2.475 173.137 175.510 0.169 0.000 1.661 141 N CA -1.170 51.911 53.050 0.051 0.000 0.979 141 N CB 0.739 39.288 38.487 0.104 0.000 1.329 141 N HN 0.322 nan 8.380 nan 0.000 0.497 142 P HA 0.170 nan 4.420 nan 0.000 0.272 142 P C -0.628 176.858 177.300 0.310 0.000 1.223 142 P CA -0.138 63.091 63.100 0.215 0.000 0.784 142 P CB 0.536 32.397 31.700 0.268 0.000 0.923 143 F N 0.803 120.858 119.950 0.174 0.000 2.613 143 F HA 0.828 5.353 4.527 -0.004 0.000 0.310 143 F C -1.361 174.576 175.800 0.228 0.000 1.085 143 F CA -1.489 56.591 58.000 0.133 0.000 0.945 143 F CB 1.538 40.600 39.000 0.103 0.000 1.298 143 F HN 0.400 nan 8.300 nan 0.000 0.455 144 F N 1.038 121.098 119.950 0.182 0.000 2.770 144 F HA 0.835 5.360 4.527 -0.004 0.000 0.313 144 F C -2.159 173.697 175.800 0.093 0.000 1.154 144 F CA -1.949 56.033 58.000 -0.030 0.000 0.923 144 F CB 1.371 40.241 39.000 -0.217 0.000 1.301 144 F HN 0.839 nan 8.300 nan 0.000 0.449 145 F N -0.833 119.138 119.950 0.034 0.000 2.745 145 F HA 0.807 5.331 4.527 -0.004 0.000 0.316 145 F C -2.302 173.460 175.800 -0.062 0.000 1.155 145 F CA -1.991 55.932 58.000 -0.127 0.000 0.937 145 F CB 1.008 40.026 39.000 0.029 0.000 1.361 145 F HN 0.500 nan 8.300 nan 0.000 0.472 146 Y N 1.472 122.076 120.300 0.507 0.000 2.360 146 Y HA 0.675 5.222 4.550 -0.005 0.000 0.337 146 Y C -0.688 175.478 175.900 0.443 0.000 1.039 146 Y CA -1.100 57.219 58.100 0.365 0.000 1.109 146 Y CB 1.827 40.466 38.460 0.297 0.000 1.201 146 Y HN 0.642 nan 8.280 nan 0.000 0.458 147 L N 3.332 124.860 121.223 0.508 0.000 2.388 147 L HA 0.790 5.127 4.340 -0.005 0.000 0.267 147 L C -0.513 176.603 176.870 0.410 0.000 0.995 147 L CA -0.783 54.339 54.840 0.470 0.000 0.864 147 L CB 0.473 42.766 42.059 0.390 0.000 1.216 147 L HN 0.691 nan 8.230 nan 0.000 0.430 148 A N 5.566 128.649 122.820 0.438 0.000 2.363 148 A HA 0.843 5.160 4.320 -0.005 0.000 0.270 148 A C -0.096 177.748 177.584 0.435 0.000 1.121 148 A CA -0.309 51.952 52.037 0.373 0.000 0.800 148 A CB 0.362 19.542 19.000 0.299 0.000 1.052 148 A HN 0.775 nan 8.150 nan 0.000 0.493 149 R N 1.057 121.758 120.500 0.336 0.000 2.668 149 R HA 0.697 5.034 4.340 -0.005 0.000 0.272 149 R C -1.308 175.136 176.300 0.240 0.000 1.019 149 R CA -0.613 55.680 56.100 0.322 0.000 0.894 149 R CB 2.072 32.550 30.300 0.296 0.000 1.228 149 R HN 0.797 nan 8.270 nan 0.000 0.460 150 M N 0.042 119.752 119.600 0.183 0.000 3.372 150 M HA 0.376 4.853 4.480 -0.005 0.000 0.292 150 M C -0.814 175.515 176.300 0.048 0.000 1.391 150 M CA -0.668 54.723 55.300 0.152 0.000 0.786 150 M CB 0.751 33.434 32.600 0.138 0.000 1.798 150 M HN 0.607 nan 8.290 nan 0.000 0.442 151 C N 1.653 120.933 119.300 -0.033 0.000 2.653 151 C HA 0.220 4.677 4.460 -0.005 0.000 0.421 151 C C 1.018 175.846 174.990 -0.271 0.000 1.334 151 C CA -0.170 58.702 59.018 -0.243 0.000 1.885 151 C CB -0.308 27.147 27.740 -0.475 0.000 2.645 151 C HN 0.788 nan 8.230 nan 0.000 0.601 152 N N 2.389 120.894 118.700 -0.326 0.000 2.398 152 N HA -0.003 4.735 4.740 -0.005 0.000 0.188 152 N C 0.219 175.676 175.510 -0.087 0.000 1.122 152 N CA 0.321 53.233 53.050 -0.230 0.000 0.866 152 N CB -0.299 37.943 38.487 -0.408 0.000 0.970 152 N HN 0.825 nan 8.380 nan 0.000 0.462 153 H N -0.535 118.493 119.070 -0.069 0.000 2.527 153 H HA -0.156 4.397 4.556 -0.005 0.000 0.321 153 H C 0.198 175.526 175.328 0.000 0.000 1.092 153 H CA 0.240 56.269 56.048 -0.033 0.000 1.118 153 H CB -2.276 27.474 29.762 -0.021 0.000 1.536 153 H HN 0.263 nan 8.280 nan 0.000 0.407 154 C N 0.409 119.731 119.300 0.037 0.000 2.692 154 C HA -0.038 4.420 4.460 -0.005 0.000 0.409 154 C C 2.416 177.470 174.990 0.107 0.000 1.284 154 C CA 0.379 59.444 59.018 0.079 0.000 1.909 154 C CB 0.513 28.320 27.740 0.113 0.000 2.713 154 C HN 0.655 nan 8.230 nan 0.000 0.649 155 T N 0.974 115.596 114.554 0.114 0.000 2.942 155 T HA -0.103 4.244 4.350 -0.005 0.000 0.265 155 T C 0.866 175.623 174.700 0.094 0.000 1.062 155 T CA 1.447 63.609 62.100 0.104 0.000 1.139 155 T CB -0.276 68.654 68.868 0.103 0.000 0.883 155 T HN 0.722 nan 8.240 nan 0.000 0.468 156 N N 1.945 120.714 118.700 0.116 0.000 2.918 156 N HA 0.234 4.971 4.740 -0.005 0.000 0.270 156 N C -3.088 172.565 175.510 0.238 0.000 1.536 156 N CA -2.234 50.882 53.050 0.111 0.000 0.877 156 N CB 0.868 39.366 38.487 0.019 0.000 1.190 156 N HN 0.048 nan 8.380 nan 0.000 0.492 157 P HA 0.126 nan 4.420 nan 0.000 0.271 157 P C 0.246 177.702 177.300 0.260 0.000 1.226 157 P CA -0.069 63.150 63.100 0.199 0.000 0.765 157 P CB 1.410 33.173 31.700 0.106 0.000 0.835 158 A N 3.628 126.577 122.820 0.216 0.000 1.970 158 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 158 A C 2.215 179.807 177.584 0.013 0.000 1.170 158 A CA 1.416 53.473 52.037 0.034 0.000 0.645 158 A CB -1.535 17.271 19.000 -0.323 0.000 0.816 158 A HN 0.719 nan 8.150 nan 0.000 0.447 159 C N -0.750 118.563 119.300 0.023 0.000 2.413 159 C HA -0.109 4.348 4.460 -0.005 0.000 0.277 159 C C 2.412 177.430 174.990 0.046 0.000 1.228 159 C CA 1.009 60.035 59.018 0.014 0.000 1.731 159 C CB -1.729 26.006 27.740 -0.008 0.000 2.042 159 C HN 0.565 nan 8.230 nan 0.000 0.468 160 L N 1.841 123.103 121.223 0.065 0.000 2.042 160 L HA -0.076 4.262 4.340 -0.005 0.000 0.210 160 L C 2.945 179.874 176.870 0.098 0.000 1.076 160 L CA 2.014 56.904 54.840 0.083 0.000 0.749 160 L CB -0.597 41.516 42.059 0.090 0.000 0.893 160 L HN 0.432 nan 8.230 nan 0.000 0.432 161 A N -0.448 122.448 122.820 0.125 0.000 1.933 161 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 161 A C 2.377 180.013 177.584 0.087 0.000 1.175 161 A CA 1.603 53.722 52.037 0.138 0.000 0.628 161 A CB -0.832 18.324 19.000 0.259 0.000 0.814 161 A HN 0.595 nan 8.150 nan 0.000 0.444 162 A N -1.342 121.516 122.820 0.063 0.000 1.929 162 A HA -0.002 4.315 4.320 -0.005 0.000 0.216 162 A C 1.514 179.141 177.584 0.072 0.000 1.176 162 A CA 0.906 52.966 52.037 0.039 0.000 0.628 162 A CB -1.116 17.903 19.000 0.032 0.000 0.816 162 A HN 0.723 nan 8.150 nan 0.000 0.444 163 C N 2.524 121.887 119.300 0.104 0.000 2.657 163 C HA 0.338 4.795 4.460 -0.005 0.000 0.404 163 C C -0.306 174.760 174.990 0.126 0.000 1.369 163 C CA -0.985 58.123 59.018 0.150 0.000 1.665 163 C CB 0.102 27.921 27.740 0.132 0.000 2.453 163 C HN 0.488 nan 8.230 nan 0.000 0.599 164 P HA -0.041 nan 4.420 nan 0.000 0.231 164 P C 1.240 178.616 177.300 0.125 0.000 1.168 164 P CA 1.607 64.763 63.100 0.094 0.000 0.779 164 P CB -0.165 31.564 31.700 0.047 0.000 0.844 165 T N -4.818 109.842 114.554 0.177 0.000 3.100 165 T HA 0.256 4.603 4.350 -0.005 0.000 0.253 165 T C 1.498 176.256 174.700 0.097 0.000 1.118 165 T CA 0.614 62.796 62.100 0.137 0.000 1.058 165 T CB -1.192 67.754 68.868 0.129 0.000 0.953 165 T HN 0.202 nan 8.240 nan 0.000 0.515 166 G N 1.048 109.908 108.800 0.100 0.000 2.249 166 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.273 166 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.273 166 G C 0.911 175.874 174.900 0.105 0.000 1.036 166 G CA 0.129 45.285 45.100 0.092 0.000 0.824 166 G HN 1.086 nan 8.290 nan 0.000 0.504 167 A N -1.041 121.844 122.820 0.109 0.000 2.119 167 A HA 0.506 4.823 4.320 -0.005 0.000 0.216 167 A C 1.239 178.929 177.584 0.177 0.000 1.152 167 A CA 0.859 52.970 52.037 0.123 0.000 0.708 167 A CB 0.115 19.167 19.000 0.087 0.000 0.805 167 A HN 0.719 nan 8.150 nan 0.000 0.460 168 I N 0.529 121.187 120.570 0.146 0.000 2.353 168 I HA 0.447 4.615 4.170 -0.005 0.000 0.293 168 I C -0.475 175.754 176.117 0.186 0.000 0.992 168 I CA -0.827 60.536 61.300 0.105 0.000 1.268 168 I CB 1.169 39.195 38.000 0.043 0.000 1.387 168 I HN 0.451 nan 8.210 nan 0.000 0.478 169 Y N 3.665 123.975 120.300 0.016 0.000 2.615 169 Y HA 0.642 5.190 4.550 -0.005 0.000 0.341 169 Y C -1.116 174.796 175.900 0.020 0.000 1.089 169 Y CA -1.637 56.473 58.100 0.017 0.000 1.049 169 Y CB 1.180 39.642 38.460 0.004 0.000 1.296 169 Y HN 0.355 nan 8.280 nan 0.000 0.470 170 K N 2.419 122.906 120.400 0.145 0.000 2.358 170 K HA 0.431 4.748 4.320 -0.005 0.000 0.260 170 K C -0.753 175.937 176.600 0.150 0.000 0.956 170 K CA -0.737 55.590 56.287 0.067 0.000 0.834 170 K CB 1.013 33.561 32.500 0.081 0.000 1.102 170 K HN 0.835 nan 8.250 nan 0.000 0.431 171 R N 2.973 123.537 120.500 0.106 0.000 2.484 171 R HA -0.028 4.309 4.340 -0.005 0.000 0.293 171 R C 0.604 176.963 176.300 0.098 0.000 1.023 171 R CA 0.052 56.232 56.100 0.132 0.000 1.037 171 R CB 0.597 30.938 30.300 0.068 0.000 0.951 171 R HN 0.689 nan 8.270 nan 0.000 0.418 172 E N 2.018 122.272 120.200 0.090 0.000 2.274 172 E HA -0.150 4.198 4.350 -0.005 0.000 0.194 172 E C 1.141 177.779 176.600 0.064 0.000 0.996 172 E CA 0.994 57.435 56.400 0.069 0.000 0.840 172 E CB 0.129 29.860 29.700 0.051 0.000 0.772 172 E HN 0.642 nan 8.360 nan 0.000 0.491 173 D N 0.846 121.288 120.400 0.070 0.000 2.194 173 D HA -0.129 4.508 4.640 -0.005 0.000 0.204 173 D C 1.065 177.442 176.300 0.128 0.000 0.964 173 D CA 0.982 55.026 54.000 0.073 0.000 0.846 173 D CB -0.210 40.633 40.800 0.070 0.000 0.962 173 D HN 0.222 nan 8.370 nan 0.000 0.490 174 N N -2.125 116.663 118.700 0.147 0.000 2.036 174 N HA 0.165 4.902 4.740 -0.005 0.000 0.228 174 N C 1.368 176.947 175.510 0.115 0.000 1.368 174 N CA 0.309 53.489 53.050 0.217 0.000 0.846 174 N CB 0.380 39.005 38.487 0.230 0.000 1.145 174 N HN 0.217 nan 8.380 nan 0.000 0.502 175 G N 0.708 109.560 108.800 0.087 0.000 2.155 175 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.257 175 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.257 175 G C -0.194 174.733 174.900 0.045 0.000 0.983 175 G CA 0.325 45.470 45.100 0.075 0.000 0.676 175 G HN 0.414 nan 8.290 nan 0.000 0.528 176 I N 0.937 121.491 120.570 -0.027 0.000 2.533 176 I HA 0.244 4.411 4.170 -0.005 0.000 0.284 176 I C 0.813 176.931 176.117 0.001 0.000 1.109 176 I CA -0.327 60.914 61.300 -0.098 0.000 1.412 176 I CB 1.136 39.028 38.000 -0.179 0.000 1.396 176 I HN -0.112 nan 8.210 nan 0.000 0.543 177 V N 8.197 128.243 119.914 0.219 0.000 2.407 177 V HA 0.424 4.541 4.120 -0.005 0.000 0.278 177 V C 0.142 176.132 176.094 -0.173 0.000 1.037 177 V CA -0.378 61.908 62.300 -0.024 0.000 0.900 177 V CB 1.252 33.067 31.823 -0.013 0.000 0.983 177 V HN 0.475 nan 8.190 nan 0.000 0.459 178 L N 4.671 125.621 121.223 -0.455 0.000 2.371 178 L HA 0.633 4.970 4.340 -0.005 0.000 0.262 178 L C -0.771 175.870 176.870 -0.380 0.000 1.006 178 L CA -0.989 53.566 54.840 -0.475 0.000 0.818 178 L CB 2.568 44.216 42.059 -0.685 0.000 1.354 178 L HN 0.293 nan 8.230 nan 0.000 0.415 179 V N 0.981 120.790 119.914 -0.176 0.000 2.348 179 V HA 0.110 4.227 4.120 -0.005 0.000 0.270 179 V C -0.155 175.971 176.094 0.053 0.000 1.037 179 V CA -0.499 61.779 62.300 -0.036 0.000 0.872 179 V CB 1.192 33.009 31.823 -0.010 0.000 1.002 179 V HN 0.633 nan 8.190 nan 0.000 0.464 180 D N 4.911 125.408 120.400 0.163 0.000 2.349 180 D HA 0.001 4.639 4.640 -0.005 0.000 0.266 180 D C 1.164 177.534 176.300 0.116 0.000 1.293 180 D CA 0.117 54.236 54.000 0.199 0.000 0.926 180 D CB 1.185 42.122 40.800 0.228 0.000 1.090 180 D HN 0.462 nan 8.370 nan 0.000 0.502 181 Q N 2.980 122.844 119.800 0.106 0.000 2.364 181 Q HA -0.113 4.224 4.340 -0.005 0.000 0.207 181 Q C 1.231 177.273 176.000 0.070 0.000 0.970 181 Q CA 0.910 56.765 55.803 0.087 0.000 0.888 181 Q CB 0.213 29.008 28.738 0.095 0.000 0.951 181 Q HN 0.713 nan 8.270 nan 0.000 0.469 182 E N 0.105 120.347 120.200 0.069 0.000 2.158 182 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 182 E C 1.954 178.579 176.600 0.041 0.000 0.982 182 E CA 0.374 56.804 56.400 0.051 0.000 0.823 182 E CB 0.070 29.798 29.700 0.047 0.000 0.766 182 E HN 0.140 nan 8.360 nan 0.000 0.468 183 R N 0.433 120.961 120.500 0.046 0.000 2.189 183 R HA 0.064 4.402 4.340 -0.005 0.000 0.203 183 R C 0.710 177.021 176.300 0.019 0.000 1.012 183 R CA -0.034 56.087 56.100 0.035 0.000 1.015 183 R CB 0.089 30.416 30.300 0.046 0.000 0.938 183 R HN 0.096 nan 8.270 nan 0.000 0.472 184 C N 2.104 121.421 119.300 0.028 0.000 2.596 184 C HA 0.076 4.533 4.460 -0.005 0.000 0.414 184 C C 0.889 175.854 174.990 -0.041 0.000 1.396 184 C CA 0.235 59.256 59.018 0.005 0.000 1.698 184 C CB -0.040 27.727 27.740 0.045 0.000 2.572 184 C HN 0.508 nan 8.230 nan 0.000 0.604 185 K N 3.310 123.611 120.400 -0.164 0.000 2.374 185 K HA 0.231 4.548 4.320 -0.005 0.000 0.202 185 K C 1.325 177.816 176.600 -0.182 0.000 1.040 185 K CA 0.695 56.833 56.287 -0.248 0.000 1.085 185 K CB 0.416 32.577 32.500 -0.564 0.000 0.873 185 K HN 1.076 nan 8.250 nan 0.000 0.539 186 G N 2.095 110.863 108.800 -0.053 0.000 2.176 186 G HA2 -0.273 3.685 3.960 -0.005 0.000 0.252 186 G HA3 -0.273 3.685 3.960 -0.005 0.000 0.252 186 G C 0.395 175.269 174.900 -0.044 0.000 1.024 186 G CA 0.316 45.495 45.100 0.132 0.000 0.755 186 G HN 0.376 nan 8.290 nan 0.000 0.507 187 H N -0.178 118.845 119.070 -0.079 0.000 2.456 187 H HA 0.005 4.558 4.556 -0.005 0.000 0.296 187 H C 2.090 177.128 175.328 -0.483 0.000 1.079 187 H CA 1.435 57.324 56.048 -0.265 0.000 1.322 187 H CB 0.008 29.664 29.762 -0.177 0.000 1.388 187 H HN 0.721 nan 8.280 nan 0.000 0.538 188 R N -0.729 119.660 120.500 -0.185 0.000 3.953 188 R HA -0.194 4.144 4.340 -0.005 0.000 0.340 188 R C 0.895 177.072 176.300 -0.205 0.000 1.195 188 R CA 0.738 56.715 56.100 -0.205 0.000 0.929 188 R CB -1.806 28.308 30.300 -0.310 0.000 1.402 188 R HN 0.526 nan 8.270 nan 0.000 0.540 189 H N -0.563 118.510 119.070 0.005 0.000 2.387 189 H HA -0.115 4.438 4.556 -0.005 0.000 0.299 189 H C 2.418 177.725 175.328 -0.035 0.000 1.090 189 H CA 1.728 57.763 56.048 -0.022 0.000 1.332 189 H CB -0.351 29.408 29.762 -0.006 0.000 1.386 189 H HN 0.684 nan 8.280 nan 0.000 0.516 190 C N 0.184 119.539 119.300 0.091 0.000 2.413 190 C HA -0.050 4.407 4.460 -0.005 0.000 0.276 190 C C 2.812 177.788 174.990 -0.024 0.000 1.248 190 C CA 0.489 59.525 59.018 0.030 0.000 1.742 190 C CB -1.285 26.474 27.740 0.031 0.000 2.017 190 C HN 0.214 nan 8.230 nan 0.000 0.481 191 V N 1.864 121.754 119.914 -0.039 0.000 2.295 191 V HA -0.215 3.902 4.120 -0.005 0.000 0.246 191 V C 2.789 178.832 176.094 -0.084 0.000 1.049 191 V CA 2.533 64.788 62.300 -0.076 0.000 1.024 191 V CB -0.935 30.846 31.823 -0.070 0.000 0.648 191 V HN 0.603 nan 8.190 nan 0.000 0.447 192 E N 0.512 120.669 120.200 -0.071 0.000 2.110 192 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 192 E C 2.278 178.813 176.600 -0.108 0.000 0.988 192 E CA 1.271 57.622 56.400 -0.081 0.000 0.804 192 E CB -0.343 29.325 29.700 -0.053 0.000 0.745 192 E HN 0.606 nan 8.360 nan 0.000 0.458 193 A N 0.875 123.638 122.820 -0.096 0.000 1.968 193 A HA -0.093 4.225 4.320 -0.005 0.000 0.217 193 A C 1.452 178.933 177.584 -0.172 0.000 1.169 193 A CA 0.359 52.306 52.037 -0.150 0.000 0.638 193 A CB -0.435 18.494 19.000 -0.118 0.000 0.812 193 A HN 0.425 nan 8.150 nan 0.000 0.446 194 C N 2.476 121.711 119.300 -0.108 0.000 2.619 194 C HA 0.379 4.837 4.460 -0.005 0.000 0.389 194 C C -0.704 174.232 174.990 -0.090 0.000 1.314 194 C CA -1.255 57.730 59.018 -0.055 0.000 1.678 194 C CB 0.207 27.934 27.740 -0.022 0.000 2.398 194 C HN 0.437 nan 8.230 nan 0.000 0.582 195 P HA -0.032 nan 4.420 nan 0.000 0.241 195 P C 0.338 177.481 177.300 -0.263 0.000 1.191 195 P CA 1.212 64.073 63.100 -0.399 0.000 0.771 195 P CB -0.103 31.176 31.700 -0.702 0.000 0.929 196 Y N 0.174 120.551 120.300 0.127 0.000 2.482 196 Y HA 0.180 4.727 4.550 -0.005 0.000 0.270 196 Y C 1.087 176.951 175.900 -0.060 0.000 1.152 196 Y CA -0.107 58.071 58.100 0.130 0.000 1.292 196 Y CB -0.191 38.316 38.460 0.079 0.000 1.070 196 Y HN -0.219 nan 8.280 nan 0.000 0.528 197 K N 0.090 120.522 120.400 0.053 0.000 3.156 197 K HA -0.223 4.094 4.320 -0.005 0.000 0.266 197 K C 0.543 176.983 176.600 -0.267 0.000 0.966 197 K CA 0.772 56.995 56.287 -0.105 0.000 0.719 197 K CB -1.708 30.756 32.500 -0.059 0.000 1.333 197 K HN 0.454 nan 8.250 nan 0.000 0.468 198 A N 0.023 122.729 122.820 -0.189 0.000 2.379 198 A HA 0.309 4.626 4.320 -0.005 0.000 0.236 198 A C 0.621 177.983 177.584 -0.370 0.000 1.272 198 A CA -0.126 51.800 52.037 -0.185 0.000 0.886 198 A CB 0.294 19.281 19.000 -0.021 0.000 0.962 198 A HN 0.333 nan 8.150 nan 0.000 0.504 199 I N -0.598 119.652 120.570 -0.534 0.000 2.569 199 I HA 0.459 4.627 4.170 -0.005 0.000 0.296 199 I C -1.397 174.412 176.117 -0.515 0.000 1.028 199 I CA -0.868 60.214 61.300 -0.364 0.000 1.082 199 I CB 1.916 39.826 38.000 -0.150 0.000 1.264 199 I HN 0.182 nan 8.210 nan 0.000 0.429 200 Y N 4.300 124.702 120.300 0.170 0.000 2.373 200 Y HA 0.361 4.908 4.550 -0.005 0.000 0.336 200 Y C -0.306 175.805 175.900 0.352 0.000 0.979 200 Y CA -0.776 57.494 58.100 0.282 0.000 1.080 200 Y CB 1.722 40.373 38.460 0.318 0.000 1.190 200 Y HN 0.342 nan 8.280 nan 0.000 0.446 201 F N 4.220 124.368 119.950 0.331 0.000 2.484 201 F HA 0.227 4.751 4.527 -0.005 0.000 0.360 201 F C 0.140 176.147 175.800 0.345 0.000 1.101 201 F CA -0.507 57.640 58.000 0.246 0.000 1.251 201 F CB 0.554 39.639 39.000 0.142 0.000 1.132 201 F HN 0.513 nan 8.300 nan 0.000 0.570 202 N N 7.922 126.412 118.700 -0.350 0.000 2.546 202 N HA 0.291 5.028 4.740 -0.005 0.000 0.238 202 N C -2.210 172.788 175.510 -0.854 0.000 0.984 202 N CA -2.389 50.471 53.050 -0.316 0.000 0.935 202 N CB 1.453 39.877 38.487 -0.106 0.000 1.122 202 N HN 0.276 nan 8.380 nan 0.000 0.510 203 P HA -0.037 nan 4.420 nan 0.000 0.233 203 P C 1.151 178.326 177.300 -0.208 0.000 1.167 203 P CA 0.381 63.194 63.100 -0.478 0.000 0.770 203 P CB 0.756 32.394 31.700 -0.104 0.000 0.837 204 V N 1.151 120.971 119.914 -0.156 0.000 2.300 204 V HA -0.144 3.973 4.120 -0.005 0.000 0.241 204 V C 2.794 178.848 176.094 -0.067 0.000 1.034 204 V CA 2.463 64.720 62.300 -0.070 0.000 1.021 204 V CB -1.523 30.280 31.823 -0.034 0.000 0.662 204 V HN 0.253 nan 8.190 nan 0.000 0.458 205 S N -0.657 114.992 115.700 -0.085 0.000 2.453 205 S HA -0.181 4.287 4.470 -0.005 0.000 0.231 205 S C 1.096 175.665 174.600 -0.052 0.000 1.005 205 S CA 0.770 58.941 58.200 -0.048 0.000 0.949 205 S CB -0.390 62.796 63.200 -0.023 0.000 0.774 205 S HN 0.663 nan 8.310 nan 0.000 0.510 206 Q N 1.273 120.974 119.800 -0.165 0.000 2.487 206 Q HA -0.150 4.187 4.340 -0.005 0.000 0.279 206 Q C -0.115 175.967 176.000 0.138 0.000 1.228 206 Q CA 0.906 56.685 55.803 -0.039 0.000 0.873 206 Q CB -2.507 26.321 28.738 0.150 0.000 1.260 206 Q HN 0.920 nan 8.270 nan 0.000 0.471 207 T N -4.574 109.986 114.554 0.010 0.000 2.926 207 T HA 0.731 5.078 4.350 -0.005 0.000 0.289 207 T C 0.062 174.862 174.700 0.166 0.000 1.054 207 T CA -0.690 61.487 62.100 0.129 0.000 1.015 207 T CB 2.293 71.206 68.868 0.074 0.000 1.167 207 T HN 0.026 nan 8.240 nan 0.000 0.526 208 S N 0.488 116.326 115.700 0.230 0.000 2.565 208 S HA 0.588 5.055 4.470 -0.005 0.000 0.290 208 S C -0.497 174.200 174.600 0.163 0.000 1.150 208 S CA -0.862 57.486 58.200 0.246 0.000 1.058 208 S CB 0.986 64.325 63.200 0.232 0.000 1.032 208 S HN 0.740 nan 8.310 nan 0.000 0.510 209 E N 0.896 121.223 120.200 0.212 0.000 2.410 209 E HA 0.644 4.991 4.350 -0.005 0.000 0.269 209 E C -0.971 175.671 176.600 0.068 0.000 0.937 209 E CA -1.005 55.498 56.400 0.172 0.000 0.793 209 E CB 2.214 32.143 29.700 0.383 0.000 1.314 209 E HN 0.658 nan 8.360 nan 0.000 0.447 210 K N -1.250 118.876 120.400 -0.456 0.000 2.672 210 K HA 0.319 4.636 4.320 -0.005 0.000 0.295 210 K C -0.869 174.636 176.600 -1.825 0.000 1.042 210 K CA -0.904 54.858 56.287 -0.874 0.000 0.869 210 K CB 0.979 33.240 32.500 -0.398 0.000 1.541 210 K HN 0.606 nan 8.250 nan 0.000 0.396 211 C N 2.511 121.035 119.300 -1.294 0.000 2.523 211 C HA 0.141 4.599 4.460 -0.005 0.000 0.406 211 C C 1.544 176.242 174.990 -0.487 0.000 1.449 211 C CA -0.125 58.444 59.018 -0.748 0.000 1.588 211 C CB -1.721 25.916 27.740 -0.172 0.000 2.514 211 C HN 0.733 nan 8.230 nan 0.000 0.606 212 I N 4.348 124.634 120.570 -0.474 0.000 3.891 212 I HA 0.275 4.442 4.170 -0.005 0.000 0.331 212 I C 1.049 177.106 176.117 -0.100 0.000 1.406 212 I CA -0.229 60.931 61.300 -0.233 0.000 1.139 212 I CB -0.468 37.308 38.000 -0.374 0.000 1.056 212 I HN 0.776 nan 8.210 nan 0.000 0.399 213 L N 1.424 122.591 121.223 -0.094 0.000 3.829 213 L HA -0.320 4.017 4.340 -0.005 0.000 0.440 213 L C 0.576 177.362 176.870 -0.140 0.000 1.192 213 L CA 0.261 55.012 54.840 -0.148 0.000 0.848 213 L CB -1.372 40.473 42.059 -0.357 0.000 1.744 213 L HN 0.816 nan 8.230 nan 0.000 0.920 214 C N -1.111 118.074 119.300 -0.191 0.000 3.989 214 C HA -0.254 4.203 4.460 -0.005 0.000 0.297 214 C C 1.726 176.653 174.990 -0.106 0.000 1.435 214 C CA 0.995 59.942 59.018 -0.119 0.000 2.040 214 C CB -2.721 25.076 27.740 0.094 0.000 1.308 214 C HN 0.843 nan 8.230 nan 0.000 0.704 215 Y N -0.187 120.037 120.300 -0.127 0.000 2.256 215 Y HA -0.040 4.507 4.550 -0.005 0.000 0.288 215 Y C -0.258 175.675 175.900 0.054 0.000 1.155 215 Y CA 1.612 59.690 58.100 -0.037 0.000 1.203 215 Y CB -1.991 36.437 38.460 -0.052 0.000 0.980 215 Y HN 0.343 nan 8.280 nan 0.000 0.530 216 P HA -0.135 nan 4.420 nan 0.000 0.218 216 P C 1.172 178.555 177.300 0.139 0.000 1.148 216 P CA 2.141 65.271 63.100 0.050 0.000 0.822 216 P CB 0.006 31.742 31.700 0.061 0.000 0.784 217 R N -0.721 119.865 120.500 0.143 0.000 2.066 217 R HA -0.002 4.335 4.340 -0.005 0.000 0.224 217 R C 2.338 178.737 176.300 0.164 0.000 1.122 217 R CA 1.237 57.417 56.100 0.134 0.000 0.974 217 R CB -1.058 29.309 30.300 0.111 0.000 0.871 217 R HN 0.245 nan 8.270 nan 0.000 0.435 218 I N 0.751 121.419 120.570 0.163 0.000 2.361 218 I HA -0.200 3.968 4.170 -0.005 0.000 0.251 218 I C 1.936 178.283 176.117 0.384 0.000 1.133 218 I CA 1.649 63.113 61.300 0.273 0.000 1.413 218 I CB -0.592 37.459 38.000 0.085 0.000 1.073 218 I HN 0.186 nan 8.210 nan 0.000 0.424 219 E N 0.880 121.249 120.200 0.282 0.000 2.338 219 E HA -0.157 4.190 4.350 -0.005 0.000 0.197 219 E C 0.991 177.706 176.600 0.191 0.000 1.007 219 E CA 0.632 57.180 56.400 0.246 0.000 0.849 219 E CB -0.290 29.546 29.700 0.228 0.000 0.774 219 E HN 0.443 nan 8.360 nan 0.000 0.506 220 K N 0.240 120.748 120.400 0.180 0.000 2.410 220 K HA 0.146 4.463 4.320 -0.005 0.000 0.200 220 K C 0.936 177.616 176.600 0.134 0.000 1.023 220 K CA 0.482 56.848 56.287 0.132 0.000 1.149 220 K CB 0.772 33.336 32.500 0.107 0.000 0.859 220 K HN 0.340 nan 8.250 nan 0.000 0.514 221 G N 1.784 110.707 108.800 0.205 0.000 2.148 221 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.254 221 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.254 221 G C 0.085 175.138 174.900 0.256 0.000 0.981 221 G CA -0.023 45.178 45.100 0.169 0.000 0.670 221 G HN 0.330 nan 8.290 nan 0.000 0.528 222 I N 1.389 122.116 120.570 0.262 0.000 2.331 222 I HA 0.575 4.743 4.170 -0.005 0.000 0.292 222 I C 1.090 177.288 176.117 0.135 0.000 0.998 222 I CA -0.499 60.890 61.300 0.149 0.000 1.267 222 I CB 1.530 39.576 38.000 0.077 0.000 1.386 222 I HN 0.280 nan 8.210 nan 0.000 0.476 223 A N 6.636 129.470 122.820 0.023 0.000 2.507 223 A HA 0.102 4.419 4.320 -0.005 0.000 0.235 223 A C 0.414 177.823 177.584 -0.292 0.000 1.070 223 A CA -0.439 51.491 52.037 -0.178 0.000 0.768 223 A CB -0.014 18.756 19.000 -0.384 0.000 1.011 223 A HN 0.863 nan 8.150 nan 0.000 0.502 224 N N 1.292 119.661 118.700 -0.552 0.000 2.441 224 N HA 0.146 4.883 4.740 -0.005 0.000 0.251 224 N C 0.887 176.278 175.510 -0.197 0.000 1.242 224 N CA 0.406 53.242 53.050 -0.357 0.000 0.898 224 N CB 0.911 39.089 38.487 -0.515 0.000 1.100 224 N HN 0.609 nan 8.380 nan 0.000 0.443 225 A N 1.531 124.324 122.820 -0.044 0.000 1.930 225 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 225 A C 2.483 180.069 177.584 0.003 0.000 1.175 225 A CA 1.551 53.578 52.037 -0.017 0.000 0.627 225 A CB -1.060 17.946 19.000 0.010 0.000 0.815 225 A HN 0.967 nan 8.150 nan 0.000 0.443 226 C N -0.859 118.454 119.300 0.022 0.000 2.432 226 C HA 0.006 4.463 4.460 -0.005 0.000 0.280 226 C C 2.244 177.274 174.990 0.066 0.000 1.353 226 C CA 0.911 59.958 59.018 0.049 0.000 1.766 226 C CB -1.495 26.288 27.740 0.072 0.000 1.924 226 C HN 0.519 nan 8.230 nan 0.000 0.509 227 N N 1.186 119.905 118.700 0.030 0.000 2.173 227 N HA -0.048 4.689 4.740 -0.005 0.000 0.184 227 N C 2.049 177.732 175.510 0.288 0.000 1.025 227 N CA 1.249 54.381 53.050 0.137 0.000 0.852 227 N CB -0.641 37.882 38.487 0.060 0.000 0.998 227 N HN 0.654 nan 8.380 nan 0.000 0.427 228 R N 1.045 121.594 120.500 0.081 0.000 2.075 228 R HA 0.036 4.373 4.340 -0.005 0.000 0.232 228 R C 1.268 177.739 176.300 0.285 0.000 1.126 228 R CA 1.122 57.234 56.100 0.019 0.000 0.963 228 R CB 0.083 30.278 30.300 -0.175 0.000 0.858 228 R HN 0.302 nan 8.270 nan 0.000 0.435 229 Q N -0.405 119.484 119.800 0.150 0.000 2.415 229 Q HA 0.015 4.352 4.340 -0.005 0.000 0.206 229 Q C 0.056 176.124 176.000 0.115 0.000 0.946 229 Q CA -0.175 55.691 55.803 0.104 0.000 0.951 229 Q CB 0.397 29.153 28.738 0.029 0.000 1.026 229 Q HN 0.264 nan 8.270 nan 0.000 0.510 230 C N 2.595 122.011 119.300 0.192 0.000 2.540 230 C HA 0.199 4.656 4.460 -0.005 0.000 0.377 230 C C -1.178 173.907 174.990 0.158 0.000 1.274 230 C CA -1.811 57.306 59.018 0.166 0.000 1.718 230 C CB 0.148 28.007 27.740 0.199 0.000 2.391 230 C HN 0.309 nan 8.230 nan 0.000 0.565 231 P HA 0.074 nan 4.420 nan 0.000 0.223 231 P C 1.468 178.805 177.300 0.061 0.000 1.151 231 P CA 1.328 64.450 63.100 0.036 0.000 0.787 231 P CB -0.043 31.659 31.700 0.003 0.000 0.788 232 G N 0.232 109.084 108.800 0.088 0.000 2.679 232 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.212 232 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.212 232 G C 0.470 175.440 174.900 0.116 0.000 1.137 232 G CA -0.190 44.965 45.100 0.093 0.000 0.787 232 G HN 0.186 nan 8.290 nan 0.000 0.534 233 R N -1.507 119.094 120.500 0.169 0.000 3.422 233 R HA -0.153 4.185 4.340 -0.005 0.000 0.267 233 R C 0.810 177.188 176.300 0.129 0.000 1.074 233 R CA 0.349 56.580 56.100 0.219 0.000 0.718 233 R CB -2.350 28.086 30.300 0.226 0.000 1.157 233 R HN 0.281 nan 8.270 nan 0.000 0.440 234 V N -0.169 119.816 119.914 0.119 0.000 3.052 234 V HA -0.008 4.109 4.120 -0.005 0.000 0.254 234 V C 1.153 177.274 176.094 0.046 0.000 1.100 234 V CA 1.131 63.479 62.300 0.081 0.000 1.112 234 V CB -0.116 31.772 31.823 0.108 0.000 0.738 234 V HN 0.217 nan 8.190 nan 0.000 0.469 235 R N 0.781 121.311 120.500 0.050 0.000 2.393 235 R HA 0.769 5.106 4.340 -0.005 0.000 0.310 235 R C -0.383 175.855 176.300 -0.103 0.000 0.968 235 R CA 0.018 56.131 56.100 0.022 0.000 0.867 235 R CB 1.585 31.948 30.300 0.105 0.000 1.124 235 R HN 0.266 nan 8.270 nan 0.000 0.450 236 A N 2.608 125.380 122.820 -0.080 0.000 2.384 236 A HA 0.829 5.147 4.320 -0.005 0.000 0.312 236 A C -1.510 176.107 177.584 0.056 0.000 1.113 236 A CA -0.577 51.372 52.037 -0.147 0.000 0.779 236 A CB 1.584 20.538 19.000 -0.076 0.000 1.307 236 A HN 0.571 nan 8.150 nan 0.000 0.436 237 F N -0.008 119.855 119.950 -0.146 0.000 2.608 237 F HA 0.719 5.243 4.527 -0.005 0.000 0.309 237 F C 0.135 175.914 175.800 -0.036 0.000 1.103 237 F CA 0.467 58.426 58.000 -0.069 0.000 0.954 237 F CB 1.944 40.944 39.000 -0.001 0.000 1.267 237 F HN 1.429 nan 8.300 nan 0.000 0.444 238 G N 2.377 110.656 108.800 -0.868 0.000 2.333 238 G HA2 0.233 4.190 3.960 -0.005 0.000 0.288 238 G HA3 0.233 4.190 3.960 -0.005 0.000 0.288 238 G C -2.385 172.169 174.900 -0.577 0.000 1.286 238 G CA -0.983 43.724 45.100 -0.655 0.000 0.865 238 G HN 0.534 nan 8.290 nan 0.000 0.506 239 Y N 0.335 120.558 120.300 -0.129 0.000 2.316 239 Y HA 0.399 4.946 4.550 -0.004 0.000 0.331 239 Y C 1.648 177.537 175.900 -0.019 0.000 1.083 239 Y CA -0.270 57.791 58.100 -0.064 0.000 1.206 239 Y CB 1.661 40.114 38.460 -0.011 0.000 1.195 239 Y HN 0.478 nan 8.280 nan 0.000 0.497 240 L N 2.546 123.863 121.223 0.158 0.000 2.191 240 L HA -0.204 4.133 4.340 -0.005 0.000 0.212 240 L C 1.536 178.545 176.870 0.233 0.000 1.103 240 L CA 2.160 57.081 54.840 0.136 0.000 0.769 240 L CB -0.547 41.566 42.059 0.090 0.000 0.908 240 L HN 0.838 nan 8.230 nan 0.000 0.438 241 D N -2.400 118.094 120.400 0.156 0.000 2.347 241 D HA -0.103 4.534 4.640 -0.005 0.000 0.213 241 D C 0.597 176.851 176.300 -0.077 0.000 0.985 241 D CA 0.130 54.166 54.000 0.059 0.000 0.879 241 D CB -0.443 40.363 40.800 0.011 0.000 0.919 241 D HN 0.305 nan 8.370 nan 0.000 0.526 242 D N 0.745 121.138 120.400 -0.011 0.000 2.344 242 D HA -0.002 4.636 4.640 -0.005 0.000 0.253 242 D C 1.341 177.527 176.300 -0.190 0.000 1.255 242 D CA 0.069 54.033 54.000 -0.059 0.000 0.894 242 D CB 1.070 41.913 40.800 0.071 0.000 1.067 242 D HN 0.145 nan 8.370 nan 0.000 0.492 243 T N -0.438 113.909 114.554 -0.345 0.000 3.035 243 T HA -0.147 4.200 4.350 -0.005 0.000 0.268 243 T C 1.607 176.227 174.700 -0.134 0.000 1.109 243 T CA 1.204 62.994 62.100 -0.516 0.000 1.119 243 T CB -0.422 68.201 68.868 -0.408 0.000 0.900 243 T HN 0.401 nan 8.240 nan 0.000 0.503 244 T N 0.243 114.763 114.554 -0.055 0.000 3.129 244 T HA 0.179 4.526 4.350 -0.005 0.000 0.251 244 T C 0.964 175.715 174.700 0.085 0.000 1.117 244 T CA 0.028 62.140 62.100 0.021 0.000 1.034 244 T CB -0.486 68.387 68.868 0.009 0.000 0.968 244 T HN 0.550 nan 8.240 nan 0.000 0.526 245 S N 0.388 116.149 115.700 0.101 0.000 2.610 245 S HA 0.326 4.793 4.470 -0.005 0.000 0.273 245 S C 0.679 175.418 174.600 0.231 0.000 1.274 245 S CA -0.624 57.662 58.200 0.144 0.000 1.023 245 S CB 0.815 64.078 63.200 0.104 0.000 0.962 245 S HN 0.264 nan 8.310 nan 0.000 0.523 246 H N 1.513 120.581 119.070 -0.004 0.000 2.319 246 H HA -0.116 4.437 4.556 -0.005 0.000 0.297 246 H C 2.156 177.473 175.328 -0.019 0.000 1.097 246 H CA 1.930 57.962 56.048 -0.026 0.000 1.285 246 H CB -1.099 28.608 29.762 -0.091 0.000 1.368 246 H HN 0.600 nan 8.280 nan 0.000 0.495 247 V N -1.199 118.781 119.914 0.110 0.000 2.343 247 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 247 V C 2.269 178.361 176.094 -0.003 0.000 1.051 247 V CA 2.454 64.767 62.300 0.022 0.000 1.036 247 V CB -0.975 30.842 31.823 -0.011 0.000 0.654 247 V HN 0.421 nan 8.190 nan 0.000 0.451 248 H N 0.990 120.047 119.070 -0.022 0.000 2.353 248 H HA -0.088 4.465 4.556 -0.005 0.000 0.300 248 H C 2.231 177.548 175.328 -0.017 0.000 1.090 248 H CA 2.367 58.396 56.048 -0.032 0.000 1.327 248 H CB -0.119 29.640 29.762 -0.005 0.000 1.383 248 H HN 0.433 nan 8.280 nan 0.000 0.508 249 K N -0.268 120.198 120.400 0.110 0.000 2.097 249 K HA -0.065 4.252 4.320 -0.005 0.000 0.205 249 K C 2.128 178.797 176.600 0.113 0.000 1.050 249 K CA 1.338 57.700 56.287 0.125 0.000 0.938 249 K CB 0.100 32.690 32.500 0.150 0.000 0.718 249 K HN 0.316 nan 8.250 nan 0.000 0.442 250 L N 0.011 121.240 121.223 0.010 0.000 2.162 250 L HA -0.081 4.256 4.340 -0.005 0.000 0.205 250 L C 2.140 178.970 176.870 -0.068 0.000 1.086 250 L CA 0.502 55.334 54.840 -0.013 0.000 0.778 250 L CB -0.099 41.921 42.059 -0.066 0.000 0.928 250 L HN -0.043 nan 8.230 nan 0.000 0.446 251 V N -0.758 119.042 119.914 -0.191 0.000 2.426 251 V HA -0.058 4.059 4.120 -0.005 0.000 0.242 251 V C 2.263 178.179 176.094 -0.297 0.000 1.036 251 V CA 1.236 63.337 62.300 -0.330 0.000 1.044 251 V CB -0.187 31.247 31.823 -0.648 0.000 0.688 251 V HN 0.291 nan 8.190 nan 0.000 0.462 252 K N 0.066 120.235 120.400 -0.384 0.000 2.244 252 K HA 0.113 4.430 4.320 -0.005 0.000 0.200 252 K C 1.920 178.345 176.600 -0.292 0.000 1.052 252 K CA 0.662 56.701 56.287 -0.413 0.000 0.980 252 K CB 0.107 32.143 32.500 -0.774 0.000 0.838 252 K HN 0.351 nan 8.250 nan 0.000 0.481 253 K N -0.334 119.914 120.400 -0.252 0.000 2.054 253 K HA -0.036 4.282 4.320 -0.005 0.000 0.207 253 K C 1.809 178.264 176.600 -0.240 0.000 1.031 253 K CA 0.623 56.789 56.287 -0.202 0.000 0.952 253 K CB -0.088 32.337 32.500 -0.124 0.000 0.775 253 K HN -0.014 nan 8.250 nan 0.000 0.447 254 W N 1.543 122.776 121.300 -0.112 0.000 2.467 254 W HA 0.095 4.752 4.660 -0.005 0.000 0.275 254 W C -0.024 176.440 176.519 -0.093 0.000 1.239 254 W CA 0.667 57.956 57.345 -0.093 0.000 1.266 254 W CB 0.257 29.659 29.460 -0.097 0.000 1.112 254 W HN 0.164 nan 8.180 nan 0.000 0.576 255 K N -0.334 120.114 120.400 0.079 0.000 3.148 255 K HA -0.199 4.118 4.320 -0.005 0.000 0.267 255 K C 0.336 176.962 176.600 0.044 0.000 0.996 255 K CA 0.614 56.908 56.287 0.012 0.000 0.737 255 K CB -2.239 30.253 32.500 -0.013 0.000 1.308 255 K HN 0.314 nan 8.250 nan 0.000 0.470 256 V N -3.590 116.353 119.914 0.048 0.000 3.578 256 V HA 0.414 4.531 4.120 -0.005 0.000 0.290 256 V C 0.637 176.712 176.094 -0.031 0.000 1.376 256 V CA 0.498 62.803 62.300 0.008 0.000 1.083 256 V CB 0.941 32.753 31.823 -0.018 0.000 0.911 256 V HN 0.376 nan 8.190 nan 0.000 0.433 257 A N 1.599 124.410 122.820 -0.014 0.000 2.273 257 A HA 0.838 5.155 4.320 -0.005 0.000 0.315 257 A C -0.661 177.008 177.584 0.143 0.000 1.256 257 A CA -0.437 51.610 52.037 0.017 0.000 0.851 257 A CB 0.590 19.592 19.000 0.002 0.000 1.172 257 A HN 0.458 nan 8.150 nan 0.000 0.508 258 L N 4.054 125.367 121.223 0.150 0.000 2.334 258 L HA 0.546 4.884 4.340 -0.005 0.000 0.273 258 L C -2.183 174.888 176.870 0.336 0.000 1.013 258 L CA -2.413 52.573 54.840 0.244 0.000 0.816 258 L CB 2.476 44.624 42.059 0.147 0.000 1.278 258 L HN 0.464 nan 8.230 nan 0.000 0.431 259 P HA 0.068 nan 4.420 nan 0.000 0.275 259 P C -0.841 176.645 177.300 0.309 0.000 1.228 259 P CA -0.481 62.714 63.100 0.158 0.000 0.786 259 P CB 1.277 33.025 31.700 0.080 0.000 0.927 260 L N 4.952 126.362 121.223 0.311 0.000 2.313 260 L HA 0.238 4.575 4.340 -0.005 0.000 0.282 260 L C 0.460 177.433 176.870 0.171 0.000 1.092 260 L CA 0.127 55.076 54.840 0.183 0.000 0.831 260 L CB -1.096 41.081 42.059 0.197 0.000 1.159 260 L HN 0.427 nan 8.230 nan 0.000 0.442 261 H N 3.405 122.399 119.070 -0.126 0.000 2.677 261 H HA -0.209 4.344 4.556 -0.005 0.000 0.321 261 H C 1.387 176.557 175.328 -0.264 0.000 1.171 261 H CA 0.672 56.445 56.048 -0.458 0.000 1.139 261 H CB -1.179 27.907 29.762 -1.126 0.000 1.515 261 H HN 0.833 nan 8.280 nan 0.000 0.423 262 A N 0.894 123.744 122.820 0.050 0.000 2.076 262 A HA -0.217 4.100 4.320 -0.005 0.000 0.220 262 A C 2.270 179.923 177.584 0.115 0.000 1.160 262 A CA 1.601 53.710 52.037 0.121 0.000 0.653 262 A CB -0.110 18.962 19.000 0.120 0.000 0.801 262 A HN 0.631 nan 8.150 nan 0.000 0.455 263 E N -0.642 119.591 120.200 0.055 0.000 2.409 263 E HA -0.203 4.144 4.350 -0.005 0.000 0.198 263 E C 0.879 177.620 176.600 0.235 0.000 1.024 263 E CA 0.857 57.325 56.400 0.113 0.000 0.861 263 E CB -0.637 29.119 29.700 0.092 0.000 0.788 263 E HN 0.677 nan 8.360 nan 0.000 0.521 264 Y N 1.051 121.394 120.300 0.072 0.000 2.616 264 Y HA 0.192 4.739 4.550 -0.005 0.000 0.296 264 Y C 2.069 178.056 175.900 0.145 0.000 1.154 264 Y CA 0.358 58.468 58.100 0.017 0.000 1.325 264 Y CB -0.597 37.776 38.460 -0.146 0.000 1.007 264 Y HN 0.309 nan 8.280 nan 0.000 0.542 265 G N -0.348 108.657 108.800 0.342 0.000 2.159 265 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.256 265 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.256 265 G C 1.105 176.241 174.900 0.394 0.000 0.977 265 G CA 0.866 46.172 45.100 0.343 0.000 0.652 265 G HN 0.466 nan 8.290 nan 0.000 0.531 266 T N -2.063 112.735 114.554 0.406 0.000 3.060 266 T HA 0.456 4.803 4.350 -0.005 0.000 0.249 266 T C 1.954 176.805 174.700 0.251 0.000 1.079 266 T CA 1.213 63.546 62.100 0.389 0.000 1.013 266 T CB 0.421 69.550 68.868 0.435 0.000 0.975 266 T HN 2.180 nan 8.240 nan 0.000 0.518 267 G N 3.746 112.675 108.800 0.214 0.000 2.370 267 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.295 267 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.295 267 G C -2.277 172.696 174.900 0.122 0.000 1.045 267 G CA -0.334 44.860 45.100 0.157 0.000 1.199 267 G HN 0.595 nan 8.290 nan 0.000 0.513 268 P HA 0.150 nan 4.420 nan 0.000 0.272 268 P C 0.110 177.300 177.300 -0.184 0.000 1.223 268 P CA -0.139 62.930 63.100 -0.053 0.000 0.784 268 P CB 0.672 32.312 31.700 -0.100 0.000 0.923 269 N N 0.733 119.334 118.700 -0.165 0.000 2.416 269 N HA 0.293 5.030 4.740 -0.005 0.000 0.267 269 N C -0.302 175.134 175.510 -0.123 0.000 1.294 269 N CA -0.139 52.858 53.050 -0.089 0.000 0.891 269 N CB 0.039 38.617 38.487 0.153 0.000 1.238 269 N HN 0.330 nan 8.380 nan 0.000 0.508 270 I N 0.744 121.106 120.570 -0.347 0.000 2.493 270 I HA 0.371 4.538 4.170 -0.005 0.000 0.298 270 I C -0.993 174.790 176.117 -0.557 0.000 0.998 270 I CA -0.828 60.302 61.300 -0.283 0.000 1.137 270 I CB 1.013 38.906 38.000 -0.177 0.000 1.310 270 I HN -0.021 nan 8.210 nan 0.000 0.445 271 Y N 4.408 124.595 120.300 -0.189 0.000 2.442 271 Y HA 0.516 5.063 4.550 -0.004 0.000 0.344 271 Y C -1.020 174.696 175.900 -0.307 0.000 0.976 271 Y CA -0.816 57.220 58.100 -0.108 0.000 1.040 271 Y CB 1.603 40.035 38.460 -0.047 0.000 1.228 271 Y HN 0.294 nan 8.280 nan 0.000 0.451 272 Y N 1.034 121.326 120.300 -0.013 0.000 2.364 272 Y HA 0.535 5.083 4.550 -0.004 0.000 0.340 272 Y C -0.425 175.273 175.900 -0.336 0.000 0.975 272 Y CA -1.344 56.624 58.100 -0.220 0.000 1.089 272 Y CB 1.632 39.807 38.460 -0.475 0.000 1.192 272 Y HN 0.279 nan 8.280 nan 0.000 0.454 273 V N 6.557 126.394 119.914 -0.129 0.000 2.427 273 V HA 0.183 4.301 4.120 -0.005 0.000 0.268 273 V C -1.984 173.942 176.094 -0.280 0.000 1.046 273 V CA -1.746 60.446 62.300 -0.180 0.000 0.970 273 V CB 0.212 31.954 31.823 -0.135 0.000 1.001 273 V HN 0.543 nan 8.190 nan 0.000 0.476 274 P HA 0.274 nan 4.420 nan 0.000 0.274 274 P C -2.750 174.365 177.300 -0.309 0.000 1.237 274 P CA -1.996 60.849 63.100 -0.423 0.000 0.793 274 P CB 0.356 31.873 31.700 -0.304 0.000 0.977 275 P HA 0.243 nan 4.420 nan 0.000 0.281 275 P C 0.878 178.063 177.300 -0.190 0.000 1.252 275 P CA -0.102 62.814 63.100 -0.307 0.000 0.778 275 P CB 0.796 32.203 31.700 -0.488 0.000 0.895 276 M N 1.920 121.439 119.600 -0.134 0.000 2.132 276 M HA 0.060 4.537 4.480 -0.005 0.000 0.263 276 M C 1.200 177.497 176.300 -0.005 0.000 1.065 276 M CA 1.722 56.997 55.300 -0.041 0.000 1.122 276 M CB -0.807 31.741 32.600 -0.088 0.000 1.365 276 M HN 0.717 nan 8.290 nan 0.000 0.411 277 G N 0.287 109.064 108.800 -0.038 0.000 2.846 277 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.660 277 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.660 277 G C -0.544 174.340 174.900 -0.026 0.000 1.464 277 G CA -0.549 44.532 45.100 -0.031 0.000 0.891 277 G HN 0.733 nan 8.290 nan 0.000 0.552 278 A N 0.571 123.367 122.820 -0.040 0.000 2.316 278 A HA 0.758 5.075 4.320 -0.005 0.000 0.284 278 A C 0.960 178.485 177.584 -0.099 0.000 1.115 278 A CA 0.022 52.025 52.037 -0.056 0.000 0.812 278 A CB 0.448 19.420 19.000 -0.046 0.000 1.064 278 A HN 0.919 nan 8.150 nan 0.000 0.489 279 R N 0.629 121.044 120.500 -0.141 0.000 2.640 279 R HA 0.276 4.613 4.340 -0.005 0.000 0.270 279 R C 0.854 176.960 176.300 -0.323 0.000 1.024 279 R CA 0.893 56.866 56.100 -0.211 0.000 1.085 279 R CB 0.445 30.608 30.300 -0.230 0.000 0.963 279 R HN 0.836 nan 8.270 nan 0.000 0.426 280 G N 1.742 110.362 108.800 -0.301 0.000 2.511 280 G HA2 0.481 4.439 3.960 -0.005 0.000 0.316 280 G HA3 0.481 4.439 3.960 -0.005 0.000 0.316 280 G C -0.985 173.612 174.900 -0.505 0.000 1.210 280 G CA -0.710 44.196 45.100 -0.324 0.000 0.969 280 G HN 0.337 nan 8.290 nan 0.000 0.492 281 F N -0.322 119.580 119.950 -0.079 0.000 2.422 281 F HA 0.556 5.081 4.527 -0.004 0.000 0.333 281 F C 1.149 176.917 175.800 -0.054 0.000 1.095 281 F CA -0.187 57.770 58.000 -0.072 0.000 1.038 281 F CB 1.686 40.625 39.000 -0.102 0.000 1.156 281 F HN 0.604 nan 8.300 nan 0.000 0.483 282 G N 1.002 109.879 108.800 0.127 0.000 2.563 282 G HA2 0.169 4.126 3.960 -0.005 0.000 0.283 282 G HA3 0.169 4.126 3.960 -0.005 0.000 0.283 282 G C 0.512 175.456 174.900 0.072 0.000 1.309 282 G CA -0.436 44.704 45.100 0.067 0.000 1.022 282 G HN 0.772 nan 8.290 nan 0.000 0.501 283 E N -0.177 120.050 120.200 0.045 0.000 2.204 283 E HA -0.143 4.204 4.350 -0.005 0.000 0.195 283 E C 1.573 178.195 176.600 0.037 0.000 0.990 283 E CA 1.238 57.661 56.400 0.039 0.000 0.821 283 E CB 0.122 29.840 29.700 0.029 0.000 0.750 283 E HN 0.628 nan 8.360 nan 0.000 0.477 284 D N -0.822 119.602 120.400 0.040 0.000 2.349 284 D HA 0.003 4.640 4.640 -0.005 0.000 0.224 284 D C 1.314 177.639 176.300 0.042 0.000 1.029 284 D CA 0.769 54.791 54.000 0.036 0.000 0.879 284 D CB 0.138 40.957 40.800 0.032 0.000 0.906 284 D HN 0.190 nan 8.370 nan 0.000 0.528 285 G N -0.322 108.512 108.800 0.057 0.000 2.179 285 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.260 285 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.260 285 G C 0.064 175.041 174.900 0.128 0.000 0.977 285 G CA 0.158 45.286 45.100 0.046 0.000 0.641 285 G HN 0.388 nan 8.290 nan 0.000 0.533 286 E N -0.293 119.995 120.200 0.147 0.000 2.318 286 E HA 0.550 4.897 4.350 -0.005 0.000 0.265 286 E C 0.421 177.149 176.600 0.214 0.000 1.069 286 E CA -1.041 55.461 56.400 0.171 0.000 0.893 286 E CB 1.518 31.268 29.700 0.083 0.000 1.076 286 E HN 0.251 nan 8.360 nan 0.000 0.414 287 I N 1.404 122.063 120.570 0.147 0.000 2.692 287 I HA -0.038 4.129 4.170 -0.005 0.000 0.284 287 I C 0.621 176.678 176.117 -0.101 0.000 1.159 287 I CA 0.610 61.859 61.300 -0.085 0.000 1.423 287 I CB 0.521 38.453 38.000 -0.113 0.000 1.380 287 I HN 0.533 nan 8.210 nan 0.000 0.580 288 T N 2.121 116.568 114.554 -0.179 0.000 2.919 288 T HA 0.430 4.778 4.350 -0.005 0.000 0.282 288 T C 0.260 174.877 174.700 -0.138 0.000 1.020 288 T CA -0.150 61.877 62.100 -0.122 0.000 0.994 288 T CB 1.228 70.031 68.868 -0.107 0.000 1.180 288 T HN 0.612 nan 8.240 nan 0.000 0.566 289 D N -1.138 119.194 120.400 -0.113 0.000 2.342 289 D HA 0.200 4.837 4.640 -0.005 0.000 0.221 289 D C -0.009 176.204 176.300 -0.146 0.000 1.101 289 D CA -0.272 53.655 54.000 -0.121 0.000 0.837 289 D CB -0.091 40.651 40.800 -0.098 0.000 0.938 289 D HN 0.482 nan 8.370 nan 0.000 0.508 290 K N -0.231 120.083 120.400 -0.143 0.000 2.259 290 K HA 0.366 4.683 4.320 -0.005 0.000 0.252 290 K C -0.248 176.266 176.600 -0.144 0.000 0.936 290 K CA -0.750 55.452 56.287 -0.143 0.000 0.810 290 K CB 2.107 34.541 32.500 -0.110 0.000 1.143 290 K HN -0.145 nan 8.250 nan 0.000 0.427 291 T N 1.078 115.553 114.554 -0.132 0.000 2.939 291 T HA -0.054 4.293 4.350 -0.005 0.000 0.319 291 T C 1.292 175.923 174.700 -0.115 0.000 1.082 291 T CA 0.276 62.311 62.100 -0.108 0.000 1.133 291 T CB 0.396 69.220 68.868 -0.073 0.000 1.019 291 T HN 0.712 nan 8.240 nan 0.000 0.548 292 R N 3.749 124.184 120.500 -0.108 0.000 2.275 292 R HA 0.154 4.491 4.340 -0.005 0.000 0.199 292 R C 0.653 176.817 176.300 -0.227 0.000 0.989 292 R CA 0.367 56.407 56.100 -0.100 0.000 1.016 292 R CB -0.258 30.031 30.300 -0.017 0.000 0.918 292 R HN 0.581 nan 8.270 nan 0.000 0.473 293 I N 3.925 124.337 120.570 -0.264 0.000 2.452 293 I HA 0.148 4.315 4.170 -0.005 0.000 0.287 293 I C -2.051 173.830 176.117 -0.394 0.000 1.079 293 I CA -2.326 58.666 61.300 -0.513 0.000 1.387 293 I CB 0.805 38.662 38.000 -0.238 0.000 1.404 293 I HN -0.118 nan 8.210 nan 0.000 0.522 294 P HA -0.011 nan 4.420 nan 0.000 0.271 294 P C 0.482 177.711 177.300 -0.119 0.000 1.220 294 P CA -0.360 62.603 63.100 -0.228 0.000 0.768 294 P CB 0.812 32.410 31.700 -0.170 0.000 0.848 295 L N 4.236 125.419 121.223 -0.067 0.000 2.083 295 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 295 L C 1.590 178.461 176.870 0.001 0.000 1.083 295 L CA 2.120 56.944 54.840 -0.027 0.000 0.752 295 L CB -1.071 40.977 42.059 -0.018 0.000 0.899 295 L HN 0.367 nan 8.230 nan 0.000 0.433 296 D N -1.323 119.080 120.400 0.006 0.000 2.219 296 D HA -0.156 4.481 4.640 -0.005 0.000 0.205 296 D C 2.004 178.331 176.300 0.045 0.000 0.970 296 D CA 1.370 55.385 54.000 0.025 0.000 0.851 296 D CB -0.880 39.937 40.800 0.029 0.000 0.943 296 D HN 0.300 nan 8.370 nan 0.000 0.488 297 V N 0.938 120.893 119.914 0.068 0.000 2.295 297 V HA -0.201 3.917 4.120 -0.005 0.000 0.246 297 V C 2.791 178.944 176.094 0.098 0.000 1.049 297 V CA 1.234 63.621 62.300 0.145 0.000 1.024 297 V CB -0.521 31.451 31.823 0.249 0.000 0.648 297 V HN 0.213 nan 8.190 nan 0.000 0.447 298 L N -0.465 120.804 121.223 0.077 0.000 2.093 298 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 298 L C 2.537 179.411 176.870 0.007 0.000 1.085 298 L CA 1.457 56.340 54.840 0.071 0.000 0.755 298 L CB -0.634 41.493 42.059 0.113 0.000 0.904 298 L HN 0.390 nan 8.230 nan 0.000 0.435 299 E N 0.206 120.414 120.200 0.014 0.000 2.153 299 E HA -0.165 4.182 4.350 -0.005 0.000 0.194 299 E C 2.215 178.778 176.600 -0.062 0.000 0.988 299 E CA 0.942 57.343 56.400 0.002 0.000 0.811 299 E CB -0.235 29.476 29.700 0.018 0.000 0.746 299 E HN 0.557 nan 8.360 nan 0.000 0.466 300 G N 0.905 109.661 108.800 -0.074 0.000 2.432 300 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.219 300 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.219 300 G C 1.512 176.232 174.900 -0.301 0.000 1.135 300 G CA 0.431 45.479 45.100 -0.087 0.000 0.767 300 G HN 0.096 nan 8.290 nan 0.000 0.550 301 L N -1.565 119.310 121.223 -0.580 0.000 2.168 301 L HA 0.284 4.621 4.340 -0.005 0.000 0.203 301 L C 1.657 177.885 176.870 -1.071 0.000 1.078 301 L CA 0.555 54.684 54.840 -1.186 0.000 0.780 301 L CB 0.044 41.056 42.059 -1.746 0.000 0.939 301 L HN 0.139 nan 8.230 nan 0.000 0.451 302 F N -0.396 119.437 119.950 -0.195 0.000 2.746 302 F HA 0.487 5.011 4.527 -0.005 0.000 0.320 302 F C 1.145 176.919 175.800 -0.043 0.000 1.097 302 F CA -0.114 57.822 58.000 -0.106 0.000 1.195 302 F CB 0.033 38.986 39.000 -0.078 0.000 1.056 302 F HN 0.063 nan 8.300 nan 0.000 0.562 303 G N 1.683 110.516 108.800 0.055 0.000 2.728 303 G HA2 -0.173 3.785 3.960 -0.005 0.000 0.294 303 G HA3 -0.173 3.785 3.960 -0.005 0.000 0.294 303 G C -2.047 172.890 174.900 0.063 0.000 1.342 303 G CA -0.427 44.707 45.100 0.056 0.000 0.866 303 G HN -0.031 nan 8.290 nan 0.000 0.534 304 P HA 0.048 nan 4.420 nan 0.000 0.233 304 P C 0.936 178.264 177.300 0.046 0.000 1.167 304 P CA 1.321 64.448 63.100 0.044 0.000 0.770 304 P CB 0.095 31.817 31.700 0.038 0.000 0.837 305 E N -0.390 119.845 120.200 0.058 0.000 2.502 305 E HA -0.005 4.342 4.350 -0.005 0.000 0.194 305 E C 1.809 178.438 176.600 0.049 0.000 1.062 305 E CA -0.027 56.404 56.400 0.051 0.000 0.867 305 E CB -0.211 29.523 29.700 0.056 0.000 0.888 305 E HN 0.051 nan 8.360 nan 0.000 0.510 306 V N 1.862 121.812 119.914 0.059 0.000 2.282 306 V HA -0.344 3.773 4.120 -0.005 0.000 0.249 306 V C 2.410 178.522 176.094 0.030 0.000 1.057 306 V CA 2.091 64.422 62.300 0.051 0.000 1.032 306 V CB -0.416 31.452 31.823 0.075 0.000 0.645 306 V HN 0.237 nan 8.190 nan 0.000 0.447 307 K N 0.092 120.509 120.400 0.029 0.000 2.032 307 K HA -0.267 4.050 4.320 -0.005 0.000 0.209 307 K C 2.418 179.035 176.600 0.028 0.000 1.048 307 K CA 2.055 58.356 56.287 0.023 0.000 0.927 307 K CB -0.249 32.262 32.500 0.018 0.000 0.712 307 K HN 0.352 nan 8.250 nan 0.000 0.441 308 R N 0.324 120.841 120.500 0.028 0.000 2.083 308 R HA -0.135 4.202 4.340 -0.005 0.000 0.237 308 R C 2.051 178.372 176.300 0.036 0.000 1.137 308 R CA 1.809 57.928 56.100 0.032 0.000 0.951 308 R CB -0.316 30.001 30.300 0.029 0.000 0.851 308 R HN 0.104 nan 8.270 nan 0.000 0.434 309 V N 1.608 121.538 119.914 0.026 0.000 2.295 309 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 309 V C 2.440 178.531 176.094 -0.005 0.000 1.049 309 V CA 1.805 64.112 62.300 0.010 0.000 1.024 309 V CB -0.432 31.384 31.823 -0.010 0.000 0.648 309 V HN 0.352 nan 8.190 nan 0.000 0.447 310 L N 0.047 121.275 121.223 0.009 0.000 2.083 310 L HA -0.162 4.175 4.340 -0.005 0.000 0.209 310 L C 2.719 179.664 176.870 0.125 0.000 1.083 310 L CA 1.537 56.401 54.840 0.039 0.000 0.752 310 L CB -0.809 41.297 42.059 0.078 0.000 0.899 310 L HN 0.371 nan 8.230 nan 0.000 0.433 311 A N -0.355 122.524 122.820 0.098 0.000 1.930 311 A HA -0.125 4.193 4.320 -0.005 0.000 0.217 311 A C 2.336 179.972 177.584 0.087 0.000 1.175 311 A CA 1.591 53.691 52.037 0.104 0.000 0.627 311 A CB -0.706 18.330 19.000 0.060 0.000 0.815 311 A HN 0.188 nan 8.150 nan 0.000 0.443 312 V N 0.143 120.093 119.914 0.060 0.000 2.307 312 V HA -0.253 3.864 4.120 -0.005 0.000 0.245 312 V C 2.570 178.659 176.094 -0.007 0.000 1.045 312 V CA 1.931 64.272 62.300 0.070 0.000 1.024 312 V CB -0.806 31.085 31.823 0.113 0.000 0.651 312 V HN 0.570 nan 8.190 nan 0.000 0.449 313 L N -0.844 120.327 121.223 -0.087 0.000 2.012 313 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 313 L C 2.687 179.415 176.870 -0.237 0.000 1.073 313 L CA 1.676 56.385 54.840 -0.218 0.000 0.748 313 L CB -0.879 40.986 42.059 -0.323 0.000 0.891 313 L HN 0.431 nan 8.230 nan 0.000 0.431 314 H N -0.911 118.131 119.070 -0.048 0.000 2.389 314 H HA -0.092 4.461 4.556 -0.005 0.000 0.299 314 H C 2.363 177.672 175.328 -0.032 0.000 1.081 314 H CA 1.839 57.862 56.048 -0.043 0.000 1.345 314 H CB -0.233 29.506 29.762 -0.039 0.000 1.393 314 H HN 0.314 nan 8.280 nan 0.000 0.520 315 T N 1.221 115.826 114.554 0.085 0.000 2.737 315 T HA -0.100 4.247 4.350 -0.005 0.000 0.265 315 T C 1.886 176.600 174.700 0.023 0.000 1.038 315 T CA 1.047 63.182 62.100 0.058 0.000 1.144 315 T CB 0.102 69.010 68.868 0.067 0.000 0.866 315 T HN 0.304 nan 8.240 nan 0.000 0.434 316 E N 0.973 121.165 120.200 -0.014 0.000 2.106 316 E HA -0.056 4.292 4.350 -0.005 0.000 0.192 316 E C 2.274 178.826 176.600 -0.079 0.000 0.984 316 E CA 0.756 57.117 56.400 -0.066 0.000 0.806 316 E CB -0.289 29.297 29.700 -0.191 0.000 0.750 316 E HN 0.415 nan 8.360 nan 0.000 0.458 317 R N 1.000 121.449 120.500 -0.084 0.000 2.081 317 R HA -0.190 4.147 4.340 -0.005 0.000 0.235 317 R C 2.159 178.443 176.300 -0.027 0.000 1.131 317 R CA 1.771 57.830 56.100 -0.069 0.000 0.960 317 R CB -0.043 30.211 30.300 -0.076 0.000 0.856 317 R HN -0.045 nan 8.270 nan 0.000 0.436 318 E N 0.768 120.968 120.200 -0.001 0.000 2.110 318 E HA -0.179 4.169 4.350 -0.005 0.000 0.193 318 E C 1.476 178.077 176.600 0.002 0.000 0.988 318 E CA 1.693 58.098 56.400 0.008 0.000 0.804 318 E CB -0.220 29.493 29.700 0.021 0.000 0.745 318 E HN 0.345 nan 8.360 nan 0.000 0.458 319 N N -0.126 118.575 118.700 0.001 0.000 2.104 319 N HA -0.161 4.577 4.740 -0.005 0.000 0.190 319 N C 1.645 177.151 175.510 -0.006 0.000 1.024 319 N CA 1.512 54.565 53.050 0.004 0.000 0.853 319 N CB -0.263 38.233 38.487 0.014 0.000 1.008 319 N HN 0.280 nan 8.380 nan 0.000 0.424 320 M N 0.546 120.133 119.600 -0.022 0.000 2.067 320 M HA -0.096 4.381 4.480 -0.005 0.000 0.260 320 M C 2.186 178.477 176.300 -0.015 0.000 1.069 320 M CA 1.113 56.398 55.300 -0.025 0.000 1.117 320 M CB -0.907 31.667 32.600 -0.043 0.000 1.334 320 M HN 0.164 nan 8.290 nan 0.000 0.407 321 R N 0.128 120.620 120.500 -0.013 0.000 2.105 321 R HA -0.099 4.238 4.340 -0.005 0.000 0.239 321 R C 1.792 178.090 176.300 -0.003 0.000 1.135 321 R CA 1.654 57.749 56.100 -0.007 0.000 0.967 321 R CB -0.166 30.132 30.300 -0.004 0.000 0.861 321 R HN 0.347 nan 8.270 nan 0.000 0.442 322 A N -0.418 122.402 122.820 -0.001 0.000 2.235 322 A HA 0.165 4.482 4.320 -0.005 0.000 0.208 322 A C 1.277 178.863 177.584 0.003 0.000 1.172 322 A CA 0.848 52.886 52.037 0.002 0.000 0.786 322 A CB -0.245 18.758 19.000 0.004 0.000 0.804 322 A HN 0.601 nan 8.150 nan 0.000 0.479 323 G N -0.776 108.025 108.800 0.001 0.000 2.143 323 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.249 323 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.249 323 G C 0.937 175.840 174.900 0.005 0.000 0.981 323 G CA 0.598 45.700 45.100 0.002 0.000 0.665 323 G HN 0.558 nan 8.290 nan 0.000 0.528 324 R N 0.301 120.805 120.500 0.006 0.000 2.246 324 R HA 0.402 4.739 4.340 -0.005 0.000 0.199 324 R C 1.682 177.990 176.300 0.013 0.000 0.984 324 R CA 0.813 56.920 56.100 0.012 0.000 1.015 324 R CB 0.015 30.325 30.300 0.017 0.000 0.930 324 R HN 1.509 nan 8.270 nan 0.000 0.475 325 G N 0.511 109.313 108.800 0.004 0.000 2.846 325 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.660 325 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.660 325 G C -0.663 174.236 174.900 -0.002 0.000 1.464 325 G CA -0.187 44.913 45.100 -0.000 0.000 0.891 325 G HN 0.223 nan 8.290 nan 0.000 0.552 326 S N -0.942 114.745 115.700 -0.022 0.000 2.616 326 S HA 0.459 4.926 4.470 -0.005 0.000 0.276 326 S C 0.652 175.199 174.600 -0.088 0.000 1.159 326 S CA 0.816 58.988 58.200 -0.046 0.000 1.000 326 S CB 1.423 64.551 63.200 -0.119 0.000 1.117 326 S HN 1.198 nan 8.310 nan 0.000 0.464 327 E N 2.978 123.174 120.200 -0.007 0.000 2.118 327 E HA -0.183 4.164 4.350 -0.005 0.000 0.195 327 E C 1.600 178.015 176.600 -0.308 0.000 0.992 327 E CA 1.548 57.928 56.400 -0.032 0.000 0.804 327 E CB -0.035 29.798 29.700 0.222 0.000 0.741 327 E HN 0.656 nan 8.360 nan 0.000 0.458 328 L N 0.516 121.308 121.223 -0.717 0.000 2.027 328 L HA -0.159 4.178 4.340 -0.005 0.000 0.206 328 L C 2.265 178.790 176.870 -0.574 0.000 1.074 328 L CA 1.684 55.872 54.840 -1.088 0.000 0.745 328 L CB -0.395 40.666 42.059 -1.665 0.000 0.898 328 L HN 0.197 nan 8.230 nan 0.000 0.433 329 M N -0.763 118.593 119.600 -0.407 0.000 2.213 329 M HA -0.172 4.305 4.480 -0.005 0.000 0.263 329 M C 1.857 178.041 176.300 -0.193 0.000 1.062 329 M CA 1.280 56.426 55.300 -0.256 0.000 1.105 329 M CB -1.302 31.188 32.600 -0.183 0.000 1.385 329 M HN 0.277 nan 8.290 nan 0.000 0.417 330 D N 0.712 121.004 120.400 -0.180 0.000 2.117 330 D HA -0.084 4.554 4.640 -0.005 0.000 0.197 330 D C 2.270 178.481 176.300 -0.149 0.000 0.987 330 D CA 1.078 55.006 54.000 -0.121 0.000 0.829 330 D CB -0.272 40.475 40.800 -0.089 0.000 0.961 330 D HN 0.328 nan 8.370 nan 0.000 0.460 331 L N 0.075 121.138 121.223 -0.266 0.000 2.056 331 L HA -0.111 4.227 4.340 -0.005 0.000 0.207 331 L C 2.477 179.193 176.870 -0.256 0.000 1.078 331 L CA 0.697 55.289 54.840 -0.413 0.000 0.749 331 L CB -0.249 41.500 42.059 -0.517 0.000 0.901 331 L HN 0.035 nan 8.230 nan 0.000 0.433 332 L N -0.952 120.139 121.223 -0.220 0.000 2.240 332 L HA -0.104 4.233 4.340 -0.005 0.000 0.211 332 L C 2.336 179.161 176.870 -0.075 0.000 1.106 332 L CA 0.768 55.519 54.840 -0.149 0.000 0.793 332 L CB -0.115 41.834 42.059 -0.182 0.000 0.927 332 L HN 0.210 nan 8.230 nan 0.000 0.446 333 I N -0.918 119.611 120.570 -0.069 0.000 2.235 333 I HA -0.141 4.026 4.170 -0.005 0.000 0.241 333 I C 0.706 176.840 176.117 0.028 0.000 1.085 333 I CA 0.279 61.567 61.300 -0.020 0.000 1.378 333 I CB -0.016 37.969 38.000 -0.026 0.000 1.076 333 I HN 0.117 nan 8.210 nan 0.000 0.415 334 S N 1.394 117.119 115.700 0.041 0.000 3.430 334 S HA -0.180 4.287 4.470 -0.005 0.000 0.442 334 S C 1.158 175.821 174.600 0.106 0.000 0.845 334 S CA 0.775 59.041 58.200 0.110 0.000 1.357 334 S CB -0.858 62.425 63.200 0.139 0.000 0.925 334 S HN 0.595 nan 8.310 nan 0.000 0.642 335 K N 1.438 121.888 120.400 0.085 0.000 2.147 335 K HA -0.060 4.257 4.320 -0.005 0.000 0.205 335 K C 0.697 177.365 176.600 0.113 0.000 1.049 335 K CA 1.201 57.537 56.287 0.082 0.000 0.936 335 K CB 0.136 32.670 32.500 0.056 0.000 0.722 335 K HN 0.487 nan 8.250 nan 0.000 0.446 336 K N 0.536 121.009 120.400 0.123 0.000 2.281 336 K HA 0.014 4.331 4.320 -0.005 0.000 0.272 336 K C 0.020 176.735 176.600 0.191 0.000 1.048 336 K CA -0.719 55.659 56.287 0.153 0.000 0.898 336 K CB 0.385 32.951 32.500 0.109 0.000 1.128 336 K HN 0.261 nan 8.250 nan 0.000 0.460 337 W N 4.206 125.548 121.300 0.070 0.000 2.338 337 W HA -0.256 4.401 4.660 -0.005 0.000 0.304 337 W C 1.786 178.405 176.519 0.166 0.000 1.212 337 W CA 2.246 59.654 57.345 0.105 0.000 1.264 337 W CB -0.197 29.352 29.460 0.148 0.000 1.142 337 W HN 0.676 nan 8.180 nan 0.000 0.512 338 S N -0.528 115.235 115.700 0.106 0.000 2.469 338 S HA -0.192 4.275 4.470 -0.005 0.000 0.238 338 S C 1.298 175.845 174.600 -0.088 0.000 0.998 338 S CA 1.466 59.627 58.200 -0.065 0.000 0.957 338 S CB -0.632 62.609 63.200 0.068 0.000 0.764 338 S HN 0.238 nan 8.310 nan 0.000 0.514 339 D N 1.806 122.109 120.400 -0.161 0.000 2.350 339 D HA 0.030 4.667 4.640 -0.005 0.000 0.216 339 D C 1.881 177.728 176.300 -0.754 0.000 0.968 339 D CA 0.481 54.303 54.000 -0.298 0.000 0.894 339 D CB -0.221 40.478 40.800 -0.169 0.000 0.909 339 D HN 0.518 nan 8.370 nan 0.000 0.520 340 R N -0.499 119.480 120.500 -0.868 0.000 2.280 340 R HA 0.007 4.344 4.340 -0.005 0.000 0.207 340 R C 0.669 176.372 176.300 -0.996 0.000 1.043 340 R CA 0.439 55.864 56.100 -1.124 0.000 1.006 340 R CB 0.011 29.570 30.300 -1.236 0.000 0.885 340 R HN 0.198 nan 8.270 nan 0.000 0.467 341 F N -0.477 119.319 119.950 -0.258 0.000 2.639 341 F HA 0.318 4.842 4.527 -0.005 0.000 0.302 341 F C 1.314 177.188 175.800 0.123 0.000 1.097 341 F CA -0.105 57.880 58.000 -0.024 0.000 1.294 341 F CB 0.678 39.636 39.000 -0.071 0.000 1.027 341 F HN 0.056 nan 8.300 nan 0.000 0.550 342 G N 0.529 109.382 108.800 0.090 0.000 2.249 342 G HA2 -0.042 3.916 3.960 -0.005 0.000 0.273 342 G HA3 -0.042 3.916 3.960 -0.005 0.000 0.273 342 G C 1.312 176.291 174.900 0.133 0.000 1.036 342 G CA 0.293 45.460 45.100 0.112 0.000 0.824 342 G HN 1.211 nan 8.290 nan 0.000 0.504 343 G N -1.838 107.006 108.800 0.073 0.000 2.199 343 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.254 343 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.254 343 G C 0.464 175.279 174.900 -0.141 0.000 0.982 343 G CA 0.453 45.520 45.100 -0.054 0.000 0.632 343 G HN 1.196 nan 8.290 nan 0.000 0.529 344 F N 2.761 122.775 119.950 0.106 0.000 2.662 344 F HA 0.404 4.928 4.527 -0.004 0.000 0.365 344 F C 1.804 177.615 175.800 0.019 0.000 1.222 344 F CA 1.000 59.067 58.000 0.111 0.000 1.315 344 F CB 0.316 39.464 39.000 0.247 0.000 1.711 344 F HN 0.165 nan 8.300 nan 0.000 0.651 345 T N -3.398 111.197 114.554 0.070 0.000 3.132 345 T HA 0.121 4.468 4.350 -0.005 0.000 0.274 345 T C 0.478 175.185 174.700 0.011 0.000 1.011 345 T CA -0.567 61.538 62.100 0.010 0.000 0.899 345 T CB -0.361 68.516 68.868 0.016 0.000 1.089 345 T HN 0.154 nan 8.240 nan 0.000 0.543 346 N N 2.916 121.632 118.700 0.027 0.000 2.492 346 N HA 0.062 4.799 4.740 -0.005 0.000 0.260 346 N C -0.453 175.073 175.510 0.026 0.000 1.215 346 N CA 0.121 53.188 53.050 0.029 0.000 0.923 346 N CB 0.364 38.876 38.487 0.043 0.000 1.092 346 N HN 0.256 nan 8.380 nan 0.000 0.448 347 D N 2.325 122.742 120.400 0.029 0.000 2.382 347 D HA 0.064 4.701 4.640 -0.005 0.000 0.240 347 D C -1.908 174.403 176.300 0.018 0.000 1.146 347 D CA -0.622 53.395 54.000 0.029 0.000 0.897 347 D CB 0.582 41.399 40.800 0.028 0.000 1.197 347 D HN 0.463 nan 8.370 nan 0.000 0.432 348 P HA 0.146 nan 4.420 nan 0.000 0.218 348 P C 0.126 177.420 177.300 -0.010 0.000 1.793 348 P CA 0.216 63.314 63.100 -0.004 0.000 0.941 348 P CB -0.181 31.507 31.700 -0.019 0.000 1.919 349 L N -0.865 120.358 121.223 0.001 0.000 3.259 349 L HA 0.221 4.559 4.340 -0.005 0.000 0.292 349 L C 0.248 177.121 176.870 0.005 0.000 1.219 349 L CA 0.166 55.005 54.840 -0.002 0.000 1.035 349 L CB 0.642 42.702 42.059 0.000 0.000 1.424 349 L HN -0.074 nan 8.230 nan 0.000 0.603 350 T N 1.005 115.568 114.554 0.015 0.000 2.758 350 T HA 0.380 4.727 4.350 -0.005 0.000 0.285 350 T C -0.028 174.688 174.700 0.026 0.000 0.981 350 T CA -0.290 61.824 62.100 0.024 0.000 0.965 350 T CB 1.678 70.567 68.868 0.035 0.000 0.927 350 T HN 0.074 nan 8.240 nan 0.000 0.448 351 Q N 1.463 121.276 119.800 0.023 0.000 2.317 351 Q HA 0.452 4.789 4.340 -0.005 0.000 0.229 351 Q C 0.439 176.466 176.000 0.045 0.000 0.984 351 Q CA -0.646 55.171 55.803 0.025 0.000 0.911 351 Q CB 0.812 29.559 28.738 0.015 0.000 1.217 351 Q HN 0.566 nan 8.270 nan 0.000 0.501 352 S N 0.000 115.733 115.700 0.055 0.000 2.498 352 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 352 S CA 0.000 58.245 58.200 0.074 0.000 1.107 352 S CB 0.000 63.255 63.200 0.091 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517