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 3k55_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.279 176.300 -0.035 0.000 2.045 7 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 7 D CB 0.000 40.801 40.800 0.001 0.000 0.688 8 T N 0.434 114.981 114.554 -0.012 0.000 2.971 8 T HA 0.199 4.541 4.350 -0.015 0.000 0.252 8 T C -0.802 173.920 174.700 0.037 0.000 1.022 8 T CA 0.648 62.745 62.100 -0.006 0.000 0.980 8 T CB -0.129 68.752 68.868 0.022 0.000 1.044 8 T HN 0.335 nan 8.240 nan 0.000 0.501 9 D N 1.581 122.012 120.400 0.051 0.000 2.210 9 D HA 0.463 5.094 4.640 -0.015 0.000 0.249 9 D C -0.033 176.296 176.300 0.047 0.000 1.078 9 D CA -0.505 53.567 54.000 0.119 0.000 0.875 9 D CB 0.851 41.721 40.800 0.117 0.000 1.175 9 D HN 0.305 nan 8.370 nan 0.000 0.440 10 L N 0.601 121.842 121.223 0.029 0.000 2.376 10 L HA 0.478 4.809 4.340 -0.015 0.000 0.267 10 L C 0.550 177.368 176.870 -0.086 0.000 1.035 10 L CA -1.213 53.555 54.840 -0.120 0.000 0.800 10 L CB 0.973 42.833 42.059 -0.332 0.000 1.290 10 L HN 0.272 nan 8.230 nan 0.000 0.462 11 K N 1.981 122.337 120.400 -0.074 0.000 2.478 11 K HA 0.474 4.785 4.320 -0.015 0.000 0.236 11 K C -1.287 175.274 176.600 -0.064 0.000 1.021 11 K CA -0.453 55.812 56.287 -0.038 0.000 1.010 11 K CB 0.947 33.458 32.500 0.018 0.000 1.331 11 K HN 0.240 nan 8.250 nan 0.000 0.470 12 L N 1.190 122.335 121.223 -0.130 0.000 2.439 12 L HA 0.453 4.784 4.340 -0.015 0.000 0.259 12 L C -0.048 176.765 176.870 -0.095 0.000 1.129 12 L CA -0.788 53.960 54.840 -0.153 0.000 0.803 12 L CB 1.013 42.929 42.059 -0.238 0.000 1.161 12 L HN 0.146 nan 8.230 nan 0.000 0.462 13 V N 0.167 120.008 119.914 -0.122 0.000 2.569 13 V HA 0.438 4.549 4.120 -0.015 0.000 0.301 13 V C -0.404 175.601 176.094 -0.148 0.000 1.044 13 V CA -0.512 61.728 62.300 -0.100 0.000 0.874 13 V CB 1.812 33.606 31.823 -0.048 0.000 1.002 13 V HN 0.796 nan 8.190 nan 0.000 0.424 14 S N 3.917 119.556 115.700 -0.103 0.000 2.651 14 S HA 0.721 5.182 4.470 -0.015 0.000 0.291 14 S C -0.819 173.777 174.600 -0.007 0.000 1.141 14 S CA -0.312 57.839 58.200 -0.082 0.000 1.027 14 S CB 1.161 64.344 63.200 -0.027 0.000 1.043 14 S HN 0.958 nan 8.310 nan 0.000 0.530 15 H N 2.511 121.513 119.070 -0.114 0.000 3.278 15 H HA 0.192 4.739 4.556 -0.015 0.000 0.326 15 H C -1.075 174.261 175.328 0.013 0.000 1.113 15 H CA -0.727 55.294 56.048 -0.046 0.000 1.553 15 H CB 0.460 30.235 29.762 0.020 0.000 1.997 15 H HN 0.700 nan 8.280 nan 0.000 0.456 16 N N 3.815 122.558 118.700 0.071 0.000 2.440 16 N HA -0.051 4.680 4.740 -0.015 0.000 0.265 16 N C 0.904 176.265 175.510 -0.247 0.000 1.239 16 N CA 0.531 53.518 53.050 -0.105 0.000 0.909 16 N CB 1.173 39.600 38.487 -0.099 0.000 1.066 16 N HN 0.495 nan 8.380 nan 0.000 0.474 17 V N 2.834 122.601 119.914 -0.245 0.000 3.483 17 V HA 0.201 4.313 4.120 -0.015 0.000 0.301 17 V C 0.517 176.569 176.094 -0.070 0.000 1.389 17 V CA -0.475 61.663 62.300 -0.270 0.000 1.101 17 V CB -1.726 29.965 31.823 -0.220 0.000 0.971 17 V HN 0.688 nan 8.190 nan 0.000 0.434 18 Y N 1.809 121.987 120.300 -0.203 0.000 3.054 18 Y HA -0.279 4.262 4.550 -0.014 0.000 0.210 18 Y C 0.466 176.270 175.900 -0.161 0.000 1.212 18 Y CA 0.626 58.629 58.100 -0.162 0.000 1.118 18 Y CB -1.226 37.162 38.460 -0.119 0.000 1.292 18 Y HN 0.530 nan 8.280 nan 0.000 0.533 19 M N 3.006 122.448 119.600 -0.263 0.000 3.117 19 M HA 0.250 4.721 4.480 -0.015 0.000 0.292 19 M C -0.015 176.166 176.300 -0.197 0.000 1.357 19 M CA -0.143 54.996 55.300 -0.267 0.000 1.463 19 M CB -0.072 32.397 32.600 -0.218 0.000 1.105 19 M HN 0.166 nan 8.290 nan 0.000 0.553 20 L N 0.750 121.758 121.223 -0.360 0.000 2.473 20 L HA 0.120 4.451 4.340 -0.015 0.000 0.268 20 L C 1.262 178.105 176.870 -0.045 0.000 1.215 20 L CA -0.116 54.593 54.840 -0.220 0.000 0.823 20 L CB 0.584 42.212 42.059 -0.718 0.000 1.099 20 L HN 0.551 nan 8.230 nan 0.000 0.483 21 S N 0.196 115.937 115.700 0.068 0.000 2.737 21 S HA -0.073 4.388 4.470 -0.015 0.000 0.315 21 S C 1.400 176.087 174.600 0.146 0.000 1.236 21 S CA -0.005 58.259 58.200 0.107 0.000 1.093 21 S CB 0.278 63.545 63.200 0.111 0.000 0.832 21 S HN 0.801 nan 8.310 nan 0.000 0.507 22 T N 2.833 117.431 114.554 0.073 0.000 3.007 22 T HA -0.070 4.271 4.350 -0.015 0.000 0.270 22 T C 1.631 176.407 174.700 0.127 0.000 1.107 22 T CA 1.204 63.364 62.100 0.101 0.000 1.118 22 T CB -0.354 68.547 68.868 0.055 0.000 0.889 22 T HN 0.460 nan 8.240 nan 0.000 0.506 23 V N 0.942 120.914 119.914 0.098 0.000 2.358 23 V HA -0.005 4.106 4.120 -0.015 0.000 0.246 23 V C 2.387 178.494 176.094 0.022 0.000 1.047 23 V CA 1.258 63.596 62.300 0.063 0.000 1.035 23 V CB -0.569 31.280 31.823 0.043 0.000 0.658 23 V HN 0.387 nan 8.190 nan 0.000 0.452 24 L N -1.984 119.245 121.223 0.009 0.000 2.416 24 L HA 0.183 4.514 4.340 -0.015 0.000 0.216 24 L C 0.083 176.710 176.870 -0.405 0.000 1.098 24 L CA 0.953 55.662 54.840 -0.219 0.000 0.840 24 L CB -0.233 41.632 42.059 -0.322 0.000 0.981 24 L HN 0.312 nan 8.230 nan 0.000 0.462 25 Y N -1.047 119.314 120.300 0.101 0.000 2.594 25 Y HA 0.352 4.893 4.550 -0.015 0.000 0.338 25 Y C -1.973 174.088 175.900 0.269 0.000 1.019 25 Y CA -1.635 56.596 58.100 0.217 0.000 1.306 25 Y CB 1.053 39.587 38.460 0.123 0.000 1.094 25 Y HN -0.089 nan 8.280 nan 0.000 0.534 26 P HA 0.077 nan 4.420 nan 0.000 0.244 26 P C 0.092 177.497 177.300 0.175 0.000 1.191 26 P CA 0.585 63.810 63.100 0.208 0.000 0.829 26 P CB 0.672 32.445 31.700 0.122 0.000 1.008 27 N N -0.422 118.333 118.700 0.091 0.000 3.131 27 N HA 0.121 4.852 4.740 -0.015 0.000 0.312 27 N C -0.699 174.616 175.510 -0.325 0.000 1.433 27 N CA -0.066 52.926 53.050 -0.096 0.000 1.141 27 N CB -0.584 37.803 38.487 -0.168 0.000 1.431 27 N HN 0.216 nan 8.380 nan 0.000 0.523 28 W N -0.902 120.429 121.300 0.052 0.000 2.499 28 W HA 0.304 4.954 4.660 -0.016 0.000 0.362 28 W C 1.244 177.783 176.519 0.035 0.000 0.945 28 W CA -0.715 56.651 57.345 0.036 0.000 1.721 28 W CB 0.296 29.769 29.460 0.022 0.000 1.156 28 W HN 0.248 nan 8.180 nan 0.000 0.547 29 G N 1.559 110.477 108.800 0.196 0.000 2.341 29 G HA2 -0.429 3.522 3.960 -0.015 0.000 0.292 29 G HA3 -0.429 3.522 3.960 -0.015 0.000 0.292 29 G C 0.926 175.917 174.900 0.152 0.000 1.021 29 G CA 0.905 46.110 45.100 0.174 0.000 0.905 29 G HN 0.300 nan 8.290 nan 0.000 0.508 30 Q N -1.488 118.362 119.800 0.084 0.000 2.197 30 Q HA -0.122 4.209 4.340 -0.015 0.000 0.207 30 Q C 2.089 178.026 176.000 -0.106 0.000 0.984 30 Q CA 2.266 58.026 55.803 -0.071 0.000 0.869 30 Q CB -0.256 28.331 28.738 -0.251 0.000 0.906 30 Q HN 0.810 nan 8.270 nan 0.000 0.426 31 Y N 0.123 120.462 120.300 0.064 0.000 2.176 31 Y HA -0.074 4.468 4.550 -0.012 0.000 0.291 31 Y C 1.976 177.908 175.900 0.054 0.000 1.122 31 Y CA 1.023 59.150 58.100 0.046 0.000 1.128 31 Y CB -0.133 38.356 38.460 0.048 0.000 1.005 31 Y HN -0.037 nan 8.280 nan 0.000 0.509 32 K N -0.003 120.544 120.400 0.245 0.000 2.103 32 K HA -0.199 4.112 4.320 -0.015 0.000 0.207 32 K C 2.152 178.835 176.600 0.137 0.000 1.048 32 K CA 1.511 57.900 56.287 0.171 0.000 0.930 32 K CB -0.191 32.400 32.500 0.151 0.000 0.716 32 K HN 0.262 nan 8.250 nan 0.000 0.444 33 R N 0.052 120.627 120.500 0.125 0.000 2.090 33 R HA 0.005 4.336 4.340 -0.015 0.000 0.228 33 R C 2.319 178.671 176.300 0.086 0.000 1.110 33 R CA 0.936 57.102 56.100 0.110 0.000 0.973 33 R CB -0.163 30.206 30.300 0.114 0.000 0.869 33 R HN 0.165 nan 8.270 nan 0.000 0.440 34 A N 1.238 124.091 122.820 0.054 0.000 2.019 34 A HA -0.169 4.142 4.320 -0.015 0.000 0.219 34 A C 1.364 178.977 177.584 0.049 0.000 1.164 34 A CA 1.575 53.622 52.037 0.017 0.000 0.644 34 A CB -0.198 18.792 19.000 -0.017 0.000 0.805 34 A HN 0.143 nan 8.150 nan 0.000 0.449 35 D N -0.053 120.395 120.400 0.080 0.000 2.103 35 D HA -0.053 4.578 4.640 -0.015 0.000 0.199 35 D C 1.914 178.263 176.300 0.081 0.000 0.978 35 D CA 0.770 54.816 54.000 0.077 0.000 0.829 35 D CB -0.333 40.519 40.800 0.087 0.000 0.981 35 D HN 0.405 nan 8.370 nan 0.000 0.464 36 L N 0.608 121.890 121.223 0.099 0.000 2.127 36 L HA -0.150 4.181 4.340 -0.015 0.000 0.211 36 L C 2.391 179.327 176.870 0.110 0.000 1.089 36 L CA 0.693 55.599 54.840 0.111 0.000 0.757 36 L CB -0.186 41.950 42.059 0.127 0.000 0.899 36 L HN 0.075 nan 8.230 nan 0.000 0.434 37 I N -0.713 119.926 120.570 0.115 0.000 2.286 37 I HA -0.172 3.989 4.170 -0.015 0.000 0.245 37 I C 2.562 178.695 176.117 0.027 0.000 1.104 37 I CA 1.278 62.650 61.300 0.120 0.000 1.397 37 I CB -0.830 37.280 38.000 0.183 0.000 1.072 37 I HN 0.277 nan 8.210 nan 0.000 0.417 38 G N 0.179 109.006 108.800 0.044 0.000 2.448 38 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.219 38 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.219 38 G C 1.542 176.452 174.900 0.016 0.000 1.127 38 G CA 0.458 45.579 45.100 0.035 0.000 0.766 38 G HN 0.446 nan 8.290 nan 0.000 0.552 39 Q N 0.301 120.115 119.800 0.024 0.000 2.376 39 Q HA 0.139 4.470 4.340 -0.015 0.000 0.206 39 Q C 1.841 177.846 176.000 0.010 0.000 0.921 39 Q CA 0.234 56.055 55.803 0.029 0.000 0.911 39 Q CB 0.300 29.073 28.738 0.059 0.000 1.032 39 Q HN 0.502 nan 8.270 nan 0.000 0.510 40 S N -0.337 115.351 115.700 -0.020 0.000 2.589 40 S HA -0.009 4.452 4.470 -0.015 0.000 0.256 40 S C 0.995 175.549 174.600 -0.076 0.000 1.383 40 S CA 0.160 58.338 58.200 -0.038 0.000 0.983 40 S CB 0.955 64.069 63.200 -0.143 0.000 0.908 40 S HN 0.104 nan 8.310 nan 0.000 0.572 41 S N 0.691 116.386 115.700 -0.008 0.000 2.404 41 S HA 0.028 4.489 4.470 -0.015 0.000 0.223 41 S C 1.618 176.219 174.600 0.001 0.000 1.040 41 S CA 0.779 58.985 58.200 0.010 0.000 0.957 41 S CB -0.824 62.411 63.200 0.060 0.000 0.826 41 S HN 0.898 nan 8.310 nan 0.000 0.491 42 Y N 1.479 121.795 120.300 0.027 0.000 2.241 42 Y HA -0.092 4.450 4.550 -0.014 0.000 0.286 42 Y C 1.940 177.858 175.900 0.031 0.000 1.166 42 Y CA 0.899 59.004 58.100 0.008 0.000 1.203 42 Y CB -0.543 37.895 38.460 -0.036 0.000 0.977 42 Y HN 0.202 nan 8.280 nan 0.000 0.529 43 I N 0.923 121.125 120.570 -0.613 0.000 2.830 43 I HA -0.032 4.129 4.170 -0.015 0.000 0.263 43 I C 0.553 176.682 176.117 0.019 0.000 1.230 43 I CA 0.287 61.377 61.300 -0.350 0.000 1.480 43 I CB -0.484 37.262 38.000 -0.423 0.000 1.095 43 I HN 0.116 nan 8.210 nan 0.000 0.455 44 K N 1.469 121.876 120.400 0.011 0.000 2.154 44 K HA 0.208 4.519 4.320 -0.015 0.000 0.264 44 K C 0.241 176.896 176.600 0.091 0.000 1.008 44 K CA -0.306 56.021 56.287 0.067 0.000 0.937 44 K CB 0.353 32.862 32.500 0.016 0.000 1.002 44 K HN 0.064 nan 8.250 nan 0.000 0.469 45 N N 1.287 120.025 118.700 0.064 0.000 2.776 45 N HA -0.167 4.564 4.740 -0.015 0.000 0.249 45 N C -1.015 174.558 175.510 0.105 0.000 1.111 45 N CA 0.696 53.778 53.050 0.053 0.000 0.711 45 N CB -1.402 37.108 38.487 0.038 0.000 1.065 45 N HN 0.657 nan 8.380 nan 0.000 0.556 46 N N 0.110 118.933 118.700 0.206 0.000 2.741 46 N HA 0.332 5.063 4.740 -0.015 0.000 0.310 46 N C 0.637 176.325 175.510 0.297 0.000 1.295 46 N CA -0.438 52.744 53.050 0.220 0.000 0.893 46 N CB 0.954 39.555 38.487 0.189 0.000 1.247 46 N HN -0.112 nan 8.380 nan 0.000 0.596 47 D N -0.302 120.233 120.400 0.224 0.000 2.463 47 D HA 0.174 4.806 4.640 -0.015 0.000 0.237 47 D C -0.133 176.322 176.300 0.257 0.000 1.013 47 D CA 0.851 55.011 54.000 0.266 0.000 0.910 47 D CB 1.064 41.926 40.800 0.103 0.000 1.080 47 D HN 0.077 nan 8.370 nan 0.000 0.498 48 V N 1.287 121.238 119.914 0.062 0.000 2.733 48 V HA 0.365 4.476 4.120 -0.015 0.000 0.306 48 V C -0.572 175.387 176.094 -0.226 0.000 1.084 48 V CA -0.803 61.457 62.300 -0.066 0.000 0.905 48 V CB 3.029 34.779 31.823 -0.122 0.000 1.010 48 V HN -0.260 nan 8.190 nan 0.000 0.424 49 V N 5.597 125.281 119.914 -0.383 0.000 2.495 49 V HA 0.546 4.657 4.120 -0.015 0.000 0.298 49 V C -0.328 175.482 176.094 -0.472 0.000 1.031 49 V CA -0.473 61.525 62.300 -0.504 0.000 0.871 49 V CB 2.022 33.376 31.823 -0.782 0.000 0.988 49 V HN 0.686 nan 8.190 nan 0.000 0.432 50 I N 4.973 125.299 120.570 -0.407 0.000 2.336 50 I HA 0.438 4.599 4.170 -0.015 0.000 0.292 50 I C -0.769 175.139 176.117 -0.348 0.000 0.991 50 I CA -0.139 61.004 61.300 -0.261 0.000 1.227 50 I CB 1.129 39.070 38.000 -0.098 0.000 1.366 50 I HN 0.400 nan 8.210 nan 0.000 0.466 51 F N 4.685 124.631 119.950 -0.007 0.000 2.432 51 F HA 0.489 5.008 4.527 -0.014 0.000 0.329 51 F C 0.501 176.255 175.800 -0.076 0.000 1.076 51 F CA -0.475 57.501 58.000 -0.040 0.000 1.018 51 F CB 1.107 40.071 39.000 -0.060 0.000 1.201 51 F HN 0.410 nan 8.300 nan 0.000 0.489 52 N N -0.084 118.652 118.700 0.059 0.000 2.571 52 N HA 0.209 4.940 4.740 -0.015 0.000 0.273 52 N C -0.909 174.394 175.510 -0.344 0.000 1.340 52 N CA -0.726 52.230 53.050 -0.156 0.000 0.789 52 N CB 1.680 40.013 38.487 -0.257 0.000 1.514 52 N HN 0.586 nan 8.380 nan 0.000 0.499 53 E N -0.232 119.604 120.200 -0.605 0.000 2.257 53 E HA -0.240 4.101 4.350 -0.015 0.000 0.224 53 E C -0.651 175.418 176.600 -0.884 0.000 1.286 53 E CA 0.338 56.119 56.400 -1.031 0.000 0.716 53 E CB -0.999 28.445 29.700 -0.426 0.000 1.159 53 E HN 0.520 nan 8.360 nan 0.000 0.367 54 A N 0.332 122.742 122.820 -0.683 0.000 3.168 54 A HA 0.371 4.682 4.320 -0.015 0.000 0.260 54 A C 0.557 177.976 177.584 -0.274 0.000 1.598 54 A CA -0.366 51.441 52.037 -0.385 0.000 1.285 54 A CB -0.360 18.495 19.000 -0.241 0.000 1.149 54 A HN 0.236 nan 8.150 nan 0.000 0.630 55 F N 0.026 119.933 119.950 -0.071 0.000 2.179 55 F HA 0.053 4.571 4.527 -0.015 0.000 0.292 55 F C 1.188 176.959 175.800 -0.049 0.000 1.089 55 F CA 0.372 58.346 58.000 -0.043 0.000 1.295 55 F CB -0.427 38.541 39.000 -0.052 0.000 1.041 55 F HN 0.487 nan 8.300 nan 0.000 0.487 56 D N 0.461 120.920 120.400 0.099 0.000 2.458 56 D HA -0.023 4.608 4.640 -0.015 0.000 0.243 56 D C 1.092 177.395 176.300 0.006 0.000 1.146 56 D CA 0.174 54.190 54.000 0.026 0.000 0.877 56 D CB 0.515 41.273 40.800 -0.070 0.000 1.176 56 D HN -0.061 nan 8.370 nan 0.000 0.461 57 N N 3.040 121.762 118.700 0.037 0.000 2.084 57 N HA -0.107 4.624 4.740 -0.015 0.000 0.190 57 N C 1.835 177.372 175.510 0.044 0.000 1.030 57 N CA 1.249 54.325 53.050 0.043 0.000 0.849 57 N CB -0.745 37.777 38.487 0.058 0.000 1.012 57 N HN 0.598 nan 8.380 nan 0.000 0.423 58 G N 0.827 109.674 108.800 0.079 0.000 2.484 58 G HA2 -0.170 3.781 3.960 -0.015 0.000 0.215 58 G HA3 -0.170 3.781 3.960 -0.015 0.000 0.215 58 G C 1.663 176.651 174.900 0.147 0.000 1.219 58 G CA 1.594 46.807 45.100 0.189 0.000 0.791 58 G HN 0.472 nan 8.290 nan 0.000 0.550 59 A N 0.231 122.958 122.820 -0.154 0.000 1.972 59 A HA 0.018 4.329 4.320 -0.015 0.000 0.219 59 A C 2.649 180.159 177.584 -0.125 0.000 1.169 59 A CA 2.203 54.102 52.037 -0.230 0.000 0.635 59 A CB -0.741 17.957 19.000 -0.502 0.000 0.810 59 A HN 0.330 nan 8.150 nan 0.000 0.446 60 S N -0.364 115.267 115.700 -0.116 0.000 2.368 60 S HA -0.249 4.212 4.470 -0.015 0.000 0.226 60 S C 1.805 176.349 174.600 -0.093 0.000 1.044 60 S CA 1.987 60.117 58.200 -0.116 0.000 1.062 60 S CB -0.459 62.704 63.200 -0.061 0.000 0.931 60 S HN 0.702 nan 8.310 nan 0.000 0.440 61 D N 0.344 120.726 120.400 -0.030 0.000 2.084 61 D HA -0.089 4.542 4.640 -0.015 0.000 0.194 61 D C 2.023 178.318 176.300 -0.008 0.000 0.990 61 D CA 1.175 55.169 54.000 -0.011 0.000 0.826 61 D CB -0.204 40.610 40.800 0.023 0.000 0.971 61 D HN 0.098 nan 8.370 nan 0.000 0.453 62 K N 0.078 120.499 120.400 0.035 0.000 2.059 62 K HA -0.175 4.136 4.320 -0.015 0.000 0.212 62 K C 1.914 178.508 176.600 -0.009 0.000 1.050 62 K CA 0.967 57.285 56.287 0.051 0.000 0.927 62 K CB -0.757 31.833 32.500 0.150 0.000 0.714 62 K HN 0.159 nan 8.250 nan 0.000 0.447 63 L N 0.482 121.657 121.223 -0.079 0.000 1.961 63 L HA -0.042 4.290 4.340 -0.015 0.000 0.209 63 L C 2.000 178.780 176.870 -0.150 0.000 1.075 63 L CA 1.675 56.415 54.840 -0.166 0.000 0.749 63 L CB -0.880 40.964 42.059 -0.359 0.000 0.890 63 L HN 0.285 nan 8.230 nan 0.000 0.433 64 L N -0.647 120.472 121.223 -0.174 0.000 2.137 64 L HA -0.288 4.043 4.340 -0.015 0.000 0.213 64 L C 2.719 179.581 176.870 -0.014 0.000 1.085 64 L CA 1.598 56.391 54.840 -0.079 0.000 0.760 64 L CB -0.822 41.198 42.059 -0.064 0.000 0.893 64 L HN 0.483 nan 8.230 nan 0.000 0.434 65 S N 0.042 115.731 115.700 -0.018 0.000 2.345 65 S HA -0.145 4.316 4.470 -0.015 0.000 0.220 65 S C 1.768 176.378 174.600 0.018 0.000 1.031 65 S CA 1.427 59.628 58.200 0.001 0.000 0.996 65 S CB -0.153 63.047 63.200 0.000 0.000 0.882 65 S HN 0.456 nan 8.310 nan 0.000 0.445 66 N N 1.551 120.262 118.700 0.018 0.000 2.091 66 N HA -0.121 4.611 4.740 -0.015 0.000 0.193 66 N C 1.556 177.106 175.510 0.066 0.000 1.021 66 N CA 1.773 54.843 53.050 0.034 0.000 0.862 66 N CB -0.873 37.633 38.487 0.032 0.000 1.018 66 N HN 0.562 nan 8.380 nan 0.000 0.429 67 V N -1.901 118.074 119.914 0.102 0.000 3.577 67 V HA 0.238 4.349 4.120 -0.015 0.000 0.294 67 V C 1.709 177.932 176.094 0.215 0.000 1.317 67 V CA 0.338 62.762 62.300 0.206 0.000 1.169 67 V CB -0.450 31.544 31.823 0.286 0.000 1.011 67 V HN 0.055 nan 8.190 nan 0.000 0.426 68 K N 0.755 121.220 120.400 0.109 0.000 2.155 68 K HA -0.021 4.290 4.320 -0.015 0.000 0.203 68 K C 2.133 178.757 176.600 0.040 0.000 1.052 68 K CA 0.924 57.255 56.287 0.074 0.000 0.948 68 K CB -0.007 32.506 32.500 0.021 0.000 0.728 68 K HN 0.467 nan 8.250 nan 0.000 0.448 69 K N 0.535 120.947 120.400 0.020 0.000 2.009 69 K HA -0.229 4.082 4.320 -0.015 0.000 0.210 69 K C 2.065 178.624 176.600 -0.068 0.000 1.049 69 K CA 1.869 58.141 56.287 -0.025 0.000 0.929 69 K CB -0.061 32.424 32.500 -0.025 0.000 0.714 69 K HN 0.304 nan 8.250 nan 0.000 0.440 70 E N -0.413 119.723 120.200 -0.106 0.000 2.170 70 E HA -0.084 4.257 4.350 -0.015 0.000 0.191 70 E C -0.242 176.055 176.600 -0.505 0.000 0.981 70 E CA 0.462 56.658 56.400 -0.340 0.000 0.830 70 E CB 0.331 29.739 29.700 -0.486 0.000 0.775 70 E HN 0.244 nan 8.360 nan 0.000 0.470 71 Y N -0.353 119.973 120.300 0.043 0.000 2.747 71 Y HA 0.311 4.852 4.550 -0.015 0.000 0.362 71 Y C -2.127 173.825 175.900 0.087 0.000 1.026 71 Y CA -2.457 55.693 58.100 0.084 0.000 1.135 71 Y CB 1.203 39.716 38.460 0.089 0.000 1.175 71 Y HN 0.102 nan 8.280 nan 0.000 0.643 72 P HA -0.168 nan 4.420 nan 0.000 0.216 72 P C -0.422 176.839 177.300 -0.065 0.000 1.153 72 P CA 1.499 64.581 63.100 -0.031 0.000 0.848 72 P CB 0.097 31.669 31.700 -0.213 0.000 0.787 73 Y N 0.392 120.725 120.300 0.055 0.000 2.486 73 Y HA 0.256 4.799 4.550 -0.012 0.000 0.348 73 Y C 1.111 177.036 175.900 0.042 0.000 1.000 73 Y CA -0.282 57.840 58.100 0.036 0.000 1.253 73 Y CB -0.057 38.427 38.460 0.039 0.000 1.140 73 Y HN 0.009 nan 8.280 nan 0.000 0.526 74 Q N 1.221 121.078 119.800 0.095 0.000 2.496 74 Q HA 0.596 4.928 4.340 -0.015 0.000 0.286 74 Q C -0.470 175.509 176.000 -0.036 0.000 1.103 74 Q CA -1.220 54.614 55.803 0.051 0.000 0.813 74 Q CB 2.416 31.172 28.738 0.030 0.000 1.444 74 Q HN 0.672 nan 8.270 nan 0.000 0.443 75 T N -2.587 111.926 114.554 -0.068 0.000 2.940 75 T HA 0.690 5.032 4.350 -0.015 0.000 0.288 75 T C -2.489 172.018 174.700 -0.321 0.000 1.045 75 T CA -1.978 59.960 62.100 -0.270 0.000 1.018 75 T CB 1.268 70.023 68.868 -0.187 0.000 1.151 75 T HN 0.203 nan 8.240 nan 0.000 0.529 76 P HA 0.401 nan 4.420 nan 0.000 0.286 76 P C -0.785 176.542 177.300 0.043 0.000 1.293 76 P CA -0.746 62.151 63.100 -0.338 0.000 0.770 76 P CB 0.258 31.628 31.700 -0.550 0.000 1.206 77 V N 1.273 121.295 119.914 0.180 0.000 2.461 77 V HA 0.080 4.191 4.120 -0.015 0.000 0.275 77 V C 0.519 176.878 176.094 0.441 0.000 1.047 77 V CA -0.638 61.819 62.300 0.261 0.000 0.955 77 V CB 0.579 32.492 31.823 0.149 0.000 0.988 77 V HN 0.384 nan 8.190 nan 0.000 0.471 78 L N 5.984 127.459 121.223 0.420 0.000 2.653 78 L HA 0.297 4.628 4.340 -0.015 0.000 0.288 78 L C 1.285 178.247 176.870 0.153 0.000 1.243 78 L CA 1.797 56.761 54.840 0.208 0.000 0.906 78 L CB -0.252 41.829 42.059 0.037 0.000 1.154 78 L HN 1.041 nan 8.230 nan 0.000 0.498 79 G N 3.367 112.217 108.800 0.085 0.000 2.166 79 G HA2 -0.402 3.549 3.960 -0.015 0.000 0.260 79 G HA3 -0.402 3.549 3.960 -0.015 0.000 0.260 79 G C 1.241 176.271 174.900 0.217 0.000 0.986 79 G CA 0.877 46.065 45.100 0.146 0.000 0.683 79 G HN 0.879 nan 8.290 nan 0.000 0.527 80 R N 0.532 121.207 120.500 0.293 0.000 2.057 80 R HA 0.313 4.644 4.340 -0.015 0.000 0.224 80 R C 1.636 178.110 176.300 0.290 0.000 1.136 80 R CA 1.820 58.063 56.100 0.240 0.000 0.968 80 R CB -0.013 30.411 30.300 0.206 0.000 0.863 80 R HN 0.857 nan 8.270 nan 0.000 0.433 81 S N -2.032 113.887 115.700 0.365 0.000 2.671 81 S HA 0.162 4.623 4.470 -0.015 0.000 0.277 81 S C -0.149 174.610 174.600 0.266 0.000 1.165 81 S CA -0.978 57.413 58.200 0.317 0.000 0.822 81 S CB 1.731 65.047 63.200 0.194 0.000 1.150 81 S HN 0.251 nan 8.310 nan 0.000 0.479 82 Q N 0.653 120.490 119.800 0.063 0.000 2.403 82 Q HA 0.221 4.552 4.340 -0.015 0.000 0.203 82 Q C -0.079 176.007 176.000 0.143 0.000 0.932 82 Q CA 0.131 55.909 55.803 -0.041 0.000 0.945 82 Q CB 0.156 28.752 28.738 -0.237 0.000 1.045 82 Q HN 0.674 nan 8.270 nan 0.000 0.511 83 S N -0.226 115.558 115.700 0.139 0.000 2.586 83 S HA 0.505 4.966 4.470 -0.015 0.000 0.274 83 S C 1.072 175.657 174.600 -0.026 0.000 1.281 83 S CA -0.021 58.216 58.200 0.062 0.000 1.035 83 S CB 1.440 64.657 63.200 0.027 0.000 0.962 83 S HN 0.489 nan 8.310 nan 0.000 0.512 84 G N 0.669 109.424 108.800 -0.075 0.000 2.199 84 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.254 84 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.254 84 G C -0.372 174.338 174.900 -0.317 0.000 0.982 84 G CA -0.377 44.587 45.100 -0.227 0.000 0.632 84 G HN 0.654 nan 8.290 nan 0.000 0.529 85 W N 1.000 122.297 121.300 -0.005 0.000 2.391 85 W HA 0.622 5.275 4.660 -0.012 0.000 0.311 85 W C 0.710 177.235 176.519 0.010 0.000 1.087 85 W CA -0.765 56.580 57.345 -0.000 0.000 1.209 85 W CB 1.149 30.589 29.460 -0.034 0.000 1.273 85 W HN -0.071 nan 8.180 nan 0.000 0.482 86 D N 1.486 122.064 120.400 0.297 0.000 2.263 86 D HA -0.109 4.523 4.640 -0.015 0.000 0.208 86 D C 0.275 176.682 176.300 0.177 0.000 0.971 86 D CA 1.490 55.611 54.000 0.201 0.000 0.867 86 D CB 0.339 41.260 40.800 0.202 0.000 0.929 86 D HN 0.255 nan 8.370 nan 0.000 0.492 87 K N -1.458 119.061 120.400 0.198 0.000 2.589 87 K HA 0.214 4.525 4.320 -0.015 0.000 0.265 87 K C -1.719 174.881 176.600 -0.001 0.000 0.935 87 K CA -0.388 55.959 56.287 0.099 0.000 0.850 87 K CB 1.733 34.307 32.500 0.123 0.000 1.372 87 K HN -0.295 nan 8.250 nan 0.000 0.420 88 T N 3.094 117.592 114.554 -0.093 0.000 3.068 88 T HA 0.212 4.553 4.350 -0.015 0.000 0.364 88 T C -0.991 173.566 174.700 -0.238 0.000 1.161 88 T CA -0.773 61.175 62.100 -0.255 0.000 1.155 88 T CB 0.456 69.113 68.868 -0.350 0.000 1.060 88 T HN 0.573 nan 8.240 nan 0.000 0.513 89 E N 1.693 121.733 120.200 -0.267 0.000 2.281 89 E HA 0.810 5.151 4.350 -0.015 0.000 0.257 89 E C 0.440 176.700 176.600 -0.566 0.000 0.971 89 E CA -1.271 54.968 56.400 -0.269 0.000 0.839 89 E CB 1.584 31.233 29.700 -0.086 0.000 1.238 89 E HN 0.649 nan 8.360 nan 0.000 0.412 90 G N 0.209 108.693 108.800 -0.527 0.000 2.698 90 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.225 90 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.225 90 G C -0.275 174.478 174.900 -0.246 0.000 1.345 90 G CA -0.200 44.544 45.100 -0.593 0.000 0.871 90 G HN 0.450 nan 8.290 nan 0.000 0.540 91 S N 0.471 116.084 115.700 -0.145 0.000 3.456 91 S HA 0.261 4.722 4.470 -0.015 0.000 0.229 91 S C 0.293 174.866 174.600 -0.044 0.000 1.416 91 S CA 0.127 58.295 58.200 -0.054 0.000 1.197 91 S CB -0.513 62.676 63.200 -0.017 0.000 1.201 91 S HN 0.737 nan 8.310 nan 0.000 0.479 92 Y N 2.362 122.559 120.300 -0.171 0.000 2.717 92 Y HA 0.194 4.735 4.550 -0.015 0.000 0.330 92 Y C 0.469 176.316 175.900 -0.089 0.000 1.217 92 Y CA 0.445 58.456 58.100 -0.149 0.000 1.506 92 Y CB 0.317 38.671 38.460 -0.176 0.000 1.268 92 Y HN 0.265 nan 8.280 nan 0.000 0.561 93 S N 3.200 118.525 115.700 -0.625 0.000 2.566 93 S HA 0.416 4.877 4.470 -0.015 0.000 0.298 93 S C 0.245 174.461 174.600 -0.641 0.000 1.083 93 S CA -0.514 57.428 58.200 -0.429 0.000 0.978 93 S CB 1.821 64.876 63.200 -0.242 0.000 1.073 93 S HN 0.799 nan 8.310 nan 0.000 0.491 94 S N 1.130 116.687 115.700 -0.238 0.000 2.486 94 S HA 0.021 4.483 4.470 -0.015 0.000 0.220 94 S C 1.574 176.118 174.600 -0.094 0.000 1.011 94 S CA 0.928 59.062 58.200 -0.110 0.000 0.921 94 S CB 0.038 63.269 63.200 0.051 0.000 0.785 94 S HN 0.927 nan 8.310 nan 0.000 0.517 95 T N 0.915 115.413 114.554 -0.094 0.000 3.235 95 T HA 0.292 4.633 4.350 -0.015 0.000 0.251 95 T C 0.394 175.040 174.700 -0.089 0.000 1.060 95 T CA -0.373 61.685 62.100 -0.071 0.000 0.949 95 T CB -0.758 68.079 68.868 -0.050 0.000 1.020 95 T HN 0.117 nan 8.240 nan 0.000 0.564 96 V N -1.580 118.260 119.914 -0.123 0.000 2.837 96 V HA 0.875 4.986 4.120 -0.015 0.000 0.310 96 V C 1.774 177.807 176.094 -0.103 0.000 1.059 96 V CA -0.630 61.599 62.300 -0.119 0.000 1.004 96 V CB 0.440 32.178 31.823 -0.141 0.000 1.045 96 V HN 0.210 nan 8.190 nan 0.000 0.465 97 A N 1.246 124.002 122.820 -0.106 0.000 1.845 97 A HA 0.017 4.328 4.320 -0.015 0.000 0.215 97 A C 1.191 178.718 177.584 -0.095 0.000 1.195 97 A CA 1.960 53.936 52.037 -0.102 0.000 0.616 97 A CB -0.449 18.474 19.000 -0.128 0.000 0.832 97 A HN 1.017 nan 8.150 nan 0.000 0.443 98 E N -0.957 119.171 120.200 -0.120 0.000 2.339 98 E HA 0.451 4.792 4.350 -0.015 0.000 0.262 98 E C -0.969 175.610 176.600 -0.035 0.000 0.934 98 E CA -0.346 55.990 56.400 -0.106 0.000 0.802 98 E CB 1.293 30.823 29.700 -0.284 0.000 1.275 98 E HN 0.471 nan 8.360 nan 0.000 0.427 99 D N -0.530 119.924 120.400 0.089 0.000 2.469 99 D HA 0.308 4.939 4.640 -0.015 0.000 0.278 99 D C 1.020 177.481 176.300 0.269 0.000 1.231 99 D CA -0.260 53.831 54.000 0.150 0.000 1.075 99 D CB 0.025 40.940 40.800 0.192 0.000 1.121 99 D HN 0.458 nan 8.370 nan 0.000 0.571 100 G N -2.524 106.416 108.800 0.234 0.000 2.712 100 G HA2 0.299 4.250 3.960 -0.015 0.000 0.212 100 G HA3 0.299 4.250 3.960 -0.015 0.000 0.212 100 G C 1.191 176.280 174.900 0.316 0.000 1.142 100 G CA 0.016 45.276 45.100 0.268 0.000 0.789 100 G HN 1.084 nan 8.290 nan 0.000 0.535 101 G N -0.908 108.012 108.800 0.199 0.000 2.283 101 G HA2 -0.191 3.761 3.960 -0.015 0.000 0.280 101 G HA3 -0.191 3.761 3.960 -0.015 0.000 0.280 101 G C -0.011 174.823 174.900 -0.111 0.000 1.029 101 G CA 0.408 45.385 45.100 -0.204 0.000 0.840 101 G HN 0.772 nan 8.290 nan 0.000 0.505 102 V N -0.187 119.767 119.914 0.067 0.000 2.495 102 V HA 0.905 5.017 4.120 -0.015 0.000 0.298 102 V C 0.387 176.587 176.094 0.177 0.000 1.031 102 V CA -0.027 62.344 62.300 0.118 0.000 0.871 102 V CB 1.655 33.568 31.823 0.150 0.000 0.988 102 V HN 1.360 nan 8.190 nan 0.000 0.432 103 A N 5.375 128.317 122.820 0.203 0.000 2.587 103 A HA 0.933 5.245 4.320 -0.015 0.000 0.293 103 A C -1.344 176.372 177.584 0.221 0.000 1.087 103 A CA -0.550 51.625 52.037 0.229 0.000 0.692 103 A CB 1.583 20.700 19.000 0.194 0.000 1.291 103 A HN 0.694 nan 8.150 nan 0.000 0.407 104 I N 1.549 122.224 120.570 0.174 0.000 2.465 104 I HA 0.539 4.700 4.170 -0.015 0.000 0.291 104 I C -0.042 176.130 176.117 0.092 0.000 1.014 104 I CA -0.999 60.359 61.300 0.098 0.000 1.093 104 I CB 1.977 40.025 38.000 0.080 0.000 1.267 104 I HN 0.636 nan 8.210 nan 0.000 0.431 105 V N 2.279 122.222 119.914 0.048 0.000 3.096 105 V HA 0.901 5.013 4.120 -0.015 0.000 0.319 105 V C -0.299 175.841 176.094 0.076 0.000 1.103 105 V CA -0.443 61.908 62.300 0.084 0.000 1.016 105 V CB 1.869 33.756 31.823 0.107 0.000 1.090 105 V HN 0.790 nan 8.190 nan 0.000 0.449 106 S N -0.059 115.784 115.700 0.239 0.000 2.543 106 S HA 0.420 4.881 4.470 -0.015 0.000 0.274 106 S C 0.136 174.984 174.600 0.413 0.000 1.149 106 S CA -0.126 58.254 58.200 0.299 0.000 0.866 106 S CB 2.042 65.339 63.200 0.161 0.000 1.111 106 S HN 1.074 nan 8.310 nan 0.000 0.457 107 K N 2.040 122.677 120.400 0.396 0.000 2.103 107 K HA 0.134 4.445 4.320 -0.015 0.000 0.204 107 K C -0.269 176.279 176.600 -0.088 0.000 1.052 107 K CA 1.207 57.557 56.287 0.105 0.000 0.945 107 K CB -0.109 32.395 32.500 0.007 0.000 0.722 107 K HN 0.656 nan 8.250 nan 0.000 0.443 108 Y N 0.611 120.833 120.300 -0.131 0.000 2.453 108 Y HA 0.322 4.864 4.550 -0.014 0.000 0.326 108 Y C -2.088 173.345 175.900 -0.778 0.000 1.186 108 Y CA -3.380 54.500 58.100 -0.367 0.000 1.200 108 Y CB 0.679 39.010 38.460 -0.215 0.000 1.247 108 Y HN -0.027 nan 8.280 nan 0.000 0.482 109 P HA 0.016 nan 4.420 nan 0.000 0.266 109 P C -0.664 176.454 177.300 -0.303 0.000 1.195 109 P CA 0.438 62.912 63.100 -1.043 0.000 0.768 109 P CB 0.435 31.882 31.700 -0.421 0.000 0.838 110 I N 3.835 124.382 120.570 -0.039 0.000 2.287 110 I HA 0.133 4.294 4.170 -0.015 0.000 0.290 110 I C 1.461 177.603 176.117 0.042 0.000 1.069 110 I CA -0.098 61.215 61.300 0.021 0.000 1.237 110 I CB 0.539 38.589 38.000 0.082 0.000 1.418 110 I HN 0.309 nan 8.210 nan 0.000 0.481 111 K N 4.042 124.449 120.400 0.010 0.000 2.296 111 K HA 0.054 4.365 4.320 -0.015 0.000 0.200 111 K C 0.453 177.102 176.600 0.081 0.000 1.048 111 K CA 0.754 57.067 56.287 0.042 0.000 0.966 111 K CB 0.371 32.887 32.500 0.026 0.000 0.754 111 K HN 0.556 nan 8.250 nan 0.000 0.466 112 E N 0.937 121.189 120.200 0.088 0.000 2.321 112 E HA 0.114 4.455 4.350 -0.015 0.000 0.281 112 E C -1.866 174.839 176.600 0.176 0.000 0.910 112 E CA -0.728 55.771 56.400 0.165 0.000 0.770 112 E CB 1.319 31.175 29.700 0.259 0.000 1.225 112 E HN -0.041 nan 8.360 nan 0.000 0.417 113 K N 4.841 125.386 120.400 0.243 0.000 2.443 113 K HA 0.626 4.937 4.320 -0.015 0.000 0.252 113 K C -0.842 176.079 176.600 0.535 0.000 0.933 113 K CA -0.791 55.702 56.287 0.344 0.000 0.792 113 K CB 1.658 34.305 32.500 0.245 0.000 1.185 113 K HN 0.360 nan 8.250 nan 0.000 0.425 114 I N 2.710 123.610 120.570 0.549 0.000 2.619 114 I HA 0.172 4.333 4.170 -0.015 0.000 0.292 114 I C -0.726 175.334 176.117 -0.095 0.000 1.100 114 I CA -0.925 60.569 61.300 0.324 0.000 1.043 114 I CB 2.641 40.888 38.000 0.411 0.000 1.239 114 I HN 0.761 nan 8.210 nan 0.000 0.420 115 Q N 5.246 124.687 119.800 -0.600 0.000 2.297 115 Q HA 0.568 4.899 4.340 -0.015 0.000 0.268 115 Q C -1.279 174.273 176.000 -0.747 0.000 1.045 115 Q CA -0.751 54.462 55.803 -0.985 0.000 0.861 115 Q CB 2.979 30.673 28.738 -1.741 0.000 1.344 115 Q HN 0.583 nan 8.270 nan 0.000 0.452 116 H N 1.162 119.620 119.070 -1.020 0.000 3.017 116 H HA 0.344 4.891 4.556 -0.015 0.000 0.340 116 H C -1.857 172.960 175.328 -0.852 0.000 1.014 116 H CA -0.488 54.964 56.048 -0.994 0.000 1.341 116 H CB 1.886 30.613 29.762 -1.726 0.000 1.739 116 H HN 0.561 nan 8.280 nan 0.000 0.506 117 V N 6.760 126.343 119.914 -0.551 0.000 2.406 117 V HA 0.133 4.244 4.120 -0.015 0.000 0.272 117 V C 0.259 176.272 176.094 -0.136 0.000 1.043 117 V CA -0.473 61.630 62.300 -0.330 0.000 0.915 117 V CB 0.073 31.781 31.823 -0.192 0.000 0.988 117 V HN 0.464 nan 8.190 nan 0.000 0.466 118 F N 3.981 124.005 119.950 0.123 0.000 2.628 118 F HA 0.088 4.606 4.527 -0.014 0.000 0.362 118 F C 1.597 177.449 175.800 0.086 0.000 1.148 118 F CA 0.119 58.224 58.000 0.174 0.000 1.352 118 F CB 0.302 39.375 39.000 0.122 0.000 1.081 118 F HN 0.490 nan 8.300 nan 0.000 0.605 119 K N 0.551 121.137 120.400 0.310 0.000 2.167 119 K HA 0.029 4.340 4.320 -0.015 0.000 0.203 119 K C 0.381 177.059 176.600 0.130 0.000 1.052 119 K CA 0.777 57.161 56.287 0.161 0.000 0.956 119 K CB -0.017 32.567 32.500 0.140 0.000 0.735 119 K HN 0.494 nan 8.250 nan 0.000 0.451 120 S N 0.322 116.107 115.700 0.141 0.000 2.578 120 S HA 0.580 5.041 4.470 -0.015 0.000 0.283 120 S C 0.022 174.674 174.600 0.087 0.000 1.195 120 S CA -0.873 57.375 58.200 0.080 0.000 1.050 120 S CB 1.950 65.164 63.200 0.024 0.000 1.012 120 S HN 0.334 nan 8.310 nan 0.000 0.511 121 G N -0.032 108.811 108.800 0.073 0.000 2.761 121 G HA2 0.467 4.419 3.960 -0.015 0.000 0.296 121 G HA3 0.467 4.419 3.960 -0.015 0.000 0.296 121 G C -1.070 173.877 174.900 0.079 0.000 1.416 121 G CA -0.514 44.628 45.100 0.071 0.000 1.105 121 G HN 0.862 nan 8.290 nan 0.000 0.565 122 c N 1.486 120.134 118.600 0.080 0.000 2.382 122 c HA 0.818 5.380 4.570 -0.015 0.000 0.363 122 c C 1.586 175.731 174.090 0.092 0.000 1.213 122 c CA 0.584 56.974 56.329 0.102 0.000 2.363 122 c CB 0.109 42.684 42.510 0.108 0.000 2.397 122 c HN 1.175 nan 8.230 nan 0.000 0.573 123 G N 2.379 111.237 108.800 0.097 0.000 2.583 123 G HA2 0.181 4.132 3.960 -0.015 0.000 0.230 123 G HA3 0.181 4.132 3.960 -0.015 0.000 0.230 123 G C 0.311 175.367 174.900 0.259 0.000 1.249 123 G CA 0.843 46.032 45.100 0.149 0.000 0.857 123 G HN 1.127 nan 8.290 nan 0.000 0.569 124 F N -0.687 119.257 119.950 -0.011 0.000 2.574 124 F HA -0.274 4.244 4.527 -0.015 0.000 0.630 124 F C 1.715 177.496 175.800 -0.032 0.000 0.496 124 F CA 2.203 60.194 58.000 -0.015 0.000 0.836 124 F CB -0.748 38.251 39.000 -0.001 0.000 1.679 124 F HN 0.551 nan 8.300 nan 0.000 0.260 125 D N -0.382 120.109 120.400 0.151 0.000 2.367 125 D HA 0.039 4.670 4.640 -0.015 0.000 0.207 125 D C 1.674 177.993 176.300 0.031 0.000 1.034 125 D CA 1.073 55.112 54.000 0.065 0.000 0.861 125 D CB -0.195 40.642 40.800 0.062 0.000 0.943 125 D HN 0.505 nan 8.370 nan 0.000 0.515 126 N N -0.018 118.702 118.700 0.033 0.000 2.282 126 N HA -0.105 4.626 4.740 -0.015 0.000 0.185 126 N C 0.214 175.712 175.510 -0.019 0.000 1.099 126 N CA 0.159 53.224 53.050 0.023 0.000 0.878 126 N CB 0.058 38.570 38.487 0.042 0.000 0.993 126 N HN -0.151 nan 8.380 nan 0.000 0.481 127 D N 1.288 121.658 120.400 -0.051 0.000 2.982 127 D HA 0.091 4.722 4.640 -0.015 0.000 0.238 127 D C -0.691 175.547 176.300 -0.103 0.000 1.168 127 D CA 0.044 53.989 54.000 -0.091 0.000 0.947 127 D CB -0.585 40.130 40.800 -0.141 0.000 1.147 127 D HN 0.394 nan 8.370 nan 0.000 0.450 128 S N -0.211 115.441 115.700 -0.079 0.000 2.627 128 S HA 0.277 4.738 4.470 -0.015 0.000 0.268 128 S C -0.618 173.949 174.600 -0.055 0.000 1.130 128 S CA -1.061 57.091 58.200 -0.080 0.000 0.819 128 S CB 0.607 63.759 63.200 -0.081 0.000 1.100 128 S HN -0.018 nan 8.310 nan 0.000 0.465 129 N N 1.248 119.917 118.700 -0.053 0.000 2.758 129 N HA 0.275 5.006 4.740 -0.015 0.000 0.293 129 N C -0.680 174.824 175.510 -0.010 0.000 1.273 129 N CA -0.178 52.829 53.050 -0.071 0.000 1.022 129 N CB 0.143 38.547 38.487 -0.139 0.000 1.334 129 N HN 0.482 nan 8.380 nan 0.000 0.519 130 K N -0.089 120.354 120.400 0.071 0.000 2.414 130 K HA 0.357 4.668 4.320 -0.015 0.000 0.272 130 K C 0.912 177.503 176.600 -0.015 0.000 0.993 130 K CA 0.145 56.519 56.287 0.145 0.000 0.964 130 K CB 0.649 33.285 32.500 0.228 0.000 0.925 130 K HN 0.339 nan 8.250 nan 0.000 0.487 131 G N 1.329 109.960 108.800 -0.283 0.000 2.498 131 G HA2 0.320 4.271 3.960 -0.015 0.000 0.181 131 G HA3 0.320 4.271 3.960 -0.015 0.000 0.181 131 G C -1.816 172.716 174.900 -0.613 0.000 1.169 131 G CA -0.734 43.556 45.100 -1.350 0.000 0.992 131 G HN 0.549 nan 8.290 nan 0.000 0.490 132 F N -1.018 118.574 119.950 -0.597 0.000 2.626 132 F HA 0.873 5.391 4.527 -0.015 0.000 0.311 132 F C -0.894 174.770 175.800 -0.227 0.000 1.088 132 F CA -1.517 56.322 58.000 -0.269 0.000 0.949 132 F CB 1.805 40.684 39.000 -0.203 0.000 1.322 132 F HN 0.429 nan 8.300 nan 0.000 0.461 133 V N 2.327 122.303 119.914 0.103 0.000 2.459 133 V HA 0.383 4.494 4.120 -0.015 0.000 0.295 133 V C -1.320 174.946 176.094 0.286 0.000 1.029 133 V CA -0.781 61.571 62.300 0.086 0.000 0.874 133 V CB 1.484 33.437 31.823 0.217 0.000 0.985 133 V HN 0.851 nan 8.190 nan 0.000 0.438 134 Y N 3.749 124.146 120.300 0.162 0.000 2.409 134 Y HA 0.739 5.280 4.550 -0.014 0.000 0.339 134 Y C 0.108 176.175 175.900 0.278 0.000 1.033 134 Y CA -0.460 57.793 58.100 0.256 0.000 1.094 134 Y CB 2.047 40.707 38.460 0.333 0.000 1.210 134 Y HN 0.737 nan 8.280 nan 0.000 0.456 135 T N 3.667 117.873 114.554 -0.580 0.000 2.921 135 T HA 0.338 4.679 4.350 -0.015 0.000 0.297 135 T C -1.272 172.992 174.700 -0.727 0.000 1.013 135 T CA -1.157 60.644 62.100 -0.499 0.000 0.990 135 T CB 1.475 70.260 68.868 -0.139 0.000 1.023 135 T HN 0.764 nan 8.240 nan 0.000 0.447 136 K N 3.888 123.994 120.400 -0.490 0.000 2.248 136 K HA 0.564 4.875 4.320 -0.015 0.000 0.281 136 K C -0.935 175.532 176.600 -0.221 0.000 1.054 136 K CA -0.758 55.351 56.287 -0.298 0.000 0.903 136 K CB 0.476 32.993 32.500 0.028 0.000 1.077 136 K HN 0.677 nan 8.250 nan 0.000 0.474 137 I N 3.122 123.534 120.570 -0.263 0.000 2.530 137 I HA 0.195 4.356 4.170 -0.015 0.000 0.297 137 I C -0.371 175.642 176.117 -0.174 0.000 1.011 137 I CA -0.824 60.371 61.300 -0.176 0.000 1.107 137 I CB 2.036 39.945 38.000 -0.151 0.000 1.285 137 I HN 0.672 nan 8.210 nan 0.000 0.436 138 E N 6.667 126.793 120.200 -0.124 0.000 2.073 138 E HA 0.237 4.578 4.350 -0.015 0.000 0.269 138 E C -0.864 175.686 176.600 -0.083 0.000 0.917 138 E CA -0.707 55.636 56.400 -0.094 0.000 0.757 138 E CB 0.970 30.639 29.700 -0.051 0.000 1.111 138 E HN 0.431 nan 8.360 nan 0.000 0.410 139 K N 4.514 124.815 120.400 -0.165 0.000 2.307 139 K HA 0.243 4.555 4.320 -0.015 0.000 0.263 139 K C -0.601 175.939 176.600 -0.100 0.000 0.973 139 K CA -0.356 55.778 56.287 -0.254 0.000 0.846 139 K CB 0.460 32.523 32.500 -0.729 0.000 1.100 139 K HN 0.706 nan 8.250 nan 0.000 0.438 140 N N 3.555 122.268 118.700 0.023 0.000 2.714 140 N HA -0.269 4.462 4.740 -0.015 0.000 0.252 140 N C 0.505 176.018 175.510 0.005 0.000 1.014 140 N CA 0.431 53.497 53.050 0.027 0.000 0.735 140 N CB -0.887 37.608 38.487 0.012 0.000 0.924 140 N HN 1.095 nan 8.380 nan 0.000 0.540 141 G N -0.921 107.883 108.800 0.007 0.000 2.347 141 G HA2 -0.385 3.566 3.960 -0.015 0.000 0.247 141 G HA3 -0.385 3.566 3.960 -0.015 0.000 0.247 141 G C 0.136 175.035 174.900 -0.001 0.000 1.037 141 G CA 0.921 46.025 45.100 0.006 0.000 0.622 141 G HN 0.454 nan 8.290 nan 0.000 0.521 142 K N 0.796 121.187 120.400 -0.015 0.000 2.118 142 K HA 0.438 4.750 4.320 -0.015 0.000 0.267 142 K C -0.106 176.473 176.600 -0.036 0.000 0.991 142 K CA -0.528 55.751 56.287 -0.012 0.000 0.916 142 K CB 0.843 33.337 32.500 -0.008 0.000 1.041 142 K HN 0.321 nan 8.250 nan 0.000 0.455 143 N N 0.653 119.343 118.700 -0.017 0.000 2.479 143 N HA 0.295 5.026 4.740 -0.015 0.000 0.285 143 N C -1.354 174.097 175.510 -0.099 0.000 1.075 143 N CA -0.457 52.547 53.050 -0.077 0.000 0.967 143 N CB 1.502 39.977 38.487 -0.019 0.000 1.137 143 N HN 0.099 nan 8.380 nan 0.000 0.472 144 V N 2.919 122.688 119.914 -0.242 0.000 3.040 144 V HA 0.432 4.543 4.120 -0.015 0.000 0.312 144 V C -1.451 174.416 176.094 -0.378 0.000 1.115 144 V CA -0.549 61.665 62.300 -0.143 0.000 0.998 144 V CB 2.085 33.902 31.823 -0.010 0.000 1.042 144 V HN 0.734 nan 8.190 nan 0.000 0.433 145 H N 3.314 122.458 119.070 0.124 0.000 2.689 145 H HA 0.604 5.151 4.556 -0.014 0.000 0.346 145 H C -1.393 174.026 175.328 0.152 0.000 1.037 145 H CA -0.465 55.642 56.048 0.098 0.000 1.234 145 H CB 2.050 31.933 29.762 0.203 0.000 1.572 145 H HN 0.440 nan 8.280 nan 0.000 0.524 146 V N 5.387 125.374 119.914 0.122 0.000 2.487 146 V HA 0.316 4.427 4.120 -0.015 0.000 0.298 146 V C 0.159 176.338 176.094 0.142 0.000 1.028 146 V CA -0.551 61.832 62.300 0.138 0.000 0.860 146 V CB 2.063 33.894 31.823 0.014 0.000 0.991 146 V HN 0.605 nan 8.190 nan 0.000 0.427 147 I N 4.209 124.906 120.570 0.211 0.000 2.354 147 I HA 0.533 4.694 4.170 -0.015 0.000 0.286 147 I C 0.849 177.074 176.117 0.179 0.000 1.007 147 I CA -0.181 61.256 61.300 0.228 0.000 1.167 147 I CB 1.630 39.745 38.000 0.191 0.000 1.320 147 I HN 0.727 nan 8.210 nan 0.000 0.458 148 G N 3.398 112.308 108.800 0.184 0.000 2.400 148 G HA2 0.573 4.525 3.960 -0.015 0.000 0.301 148 G HA3 0.573 4.525 3.960 -0.015 0.000 0.301 148 G C -0.584 174.449 174.900 0.222 0.000 1.154 148 G CA -0.137 45.063 45.100 0.167 0.000 0.852 148 G HN 0.479 nan 8.290 nan 0.000 0.511 149 T N -1.350 113.343 114.554 0.232 0.000 2.821 149 T HA 0.526 4.867 4.350 -0.015 0.000 0.306 149 T C -1.665 173.249 174.700 0.358 0.000 1.313 149 T CA -0.746 61.542 62.100 0.313 0.000 1.012 149 T CB 1.680 70.772 68.868 0.373 0.000 1.298 149 T HN 0.719 nan 8.240 nan 0.000 0.502 150 H N 2.109 121.346 119.070 0.278 0.000 3.162 150 H HA 0.399 4.946 4.556 -0.015 0.000 0.309 150 H C 0.140 175.656 175.328 0.314 0.000 1.156 150 H CA -0.520 55.670 56.048 0.237 0.000 1.586 150 H CB 0.916 30.778 29.762 0.167 0.000 1.740 150 H HN 0.940 nan 8.280 nan 0.000 0.525 151 T N 1.054 115.709 114.554 0.168 0.000 2.698 151 T HA -0.001 4.340 4.350 -0.015 0.000 0.295 151 T C 0.657 175.266 174.700 -0.152 0.000 1.007 151 T CA -0.739 61.349 62.100 -0.020 0.000 0.980 151 T CB 1.065 69.876 68.868 -0.096 0.000 1.036 151 T HN 0.588 nan 8.240 nan 0.000 0.526 152 Q N 0.774 120.478 119.800 -0.160 0.000 2.269 152 Q HA 0.173 4.504 4.340 -0.015 0.000 0.300 152 Q C -0.412 175.537 176.000 -0.086 0.000 1.070 152 Q CA 0.484 56.220 55.803 -0.111 0.000 0.957 152 Q CB -0.103 28.573 28.738 -0.103 0.000 1.131 152 Q HN 0.699 nan 8.270 nan 0.000 0.377 153 S N 3.536 119.196 115.700 -0.067 0.000 2.610 153 S HA 0.173 4.634 4.470 -0.015 0.000 0.273 153 S C -0.699 173.878 174.600 -0.039 0.000 1.274 153 S CA -0.748 57.430 58.200 -0.037 0.000 1.023 153 S CB 0.628 63.828 63.200 -0.000 0.000 0.962 153 S HN 0.673 nan 8.310 nan 0.000 0.523 154 E N 2.006 122.169 120.200 -0.062 0.000 2.292 154 E HA 0.098 4.439 4.350 -0.015 0.000 0.265 154 E C -0.809 175.756 176.600 -0.058 0.000 1.093 154 E CA 0.120 56.483 56.400 -0.063 0.000 0.922 154 E CB 0.320 29.965 29.700 -0.093 0.000 1.001 154 E HN 0.294 nan 8.360 nan 0.000 0.444 155 D N 1.259 121.636 120.400 -0.038 0.000 2.481 155 D HA 0.180 4.811 4.640 -0.015 0.000 0.244 155 D C 0.388 176.648 176.300 -0.066 0.000 1.057 155 D CA -0.602 53.366 54.000 -0.053 0.000 0.848 155 D CB 1.876 42.658 40.800 -0.029 0.000 1.388 155 D HN 0.137 nan 8.370 nan 0.000 0.475 156 S N 2.120 117.757 115.700 -0.104 0.000 2.356 156 S HA -0.132 4.329 4.470 -0.015 0.000 0.223 156 S C 1.790 176.333 174.600 -0.096 0.000 1.032 156 S CA 0.701 58.846 58.200 -0.092 0.000 1.005 156 S CB 0.038 63.175 63.200 -0.106 0.000 0.867 156 S HN 0.472 nan 8.310 nan 0.000 0.449 157 R N 0.898 121.308 120.500 -0.150 0.000 2.096 157 R HA -0.038 4.294 4.340 -0.015 0.000 0.240 157 R C 1.112 177.387 176.300 -0.041 0.000 1.139 157 R CA 0.451 56.496 56.100 -0.093 0.000 0.952 157 R CB -1.775 28.485 30.300 -0.068 0.000 0.854 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 c N 1.623 120.207 118.600 -0.026 0.000 2.563 158 c HA 0.148 4.709 4.570 -0.015 0.000 0.411 158 c C 1.557 175.629 174.090 -0.031 0.000 1.386 158 c CA -0.816 55.507 56.329 -0.010 0.000 1.703 158 c CB -0.565 41.965 42.510 0.034 0.000 2.596 158 c HN 0.470 nan 8.230 nan 0.000 0.605 159 G N 2.918 111.658 108.800 -0.099 0.000 2.391 159 G HA2 0.391 4.342 3.960 -0.015 0.000 0.234 159 G HA3 0.391 4.342 3.960 -0.015 0.000 0.234 159 G C 0.345 175.245 174.900 -0.000 0.000 1.284 159 G CA 0.109 45.145 45.100 -0.107 0.000 0.873 159 G HN 1.362 nan 8.290 nan 0.000 0.549 160 A N 1.419 124.243 122.820 0.006 0.000 2.537 160 A HA 0.519 4.830 4.320 -0.015 0.000 0.260 160 A C 1.681 179.302 177.584 0.060 0.000 1.082 160 A CA 1.154 53.207 52.037 0.026 0.000 0.765 160 A CB -0.535 18.474 19.000 0.014 0.000 1.019 160 A HN 2.597 nan 8.150 nan 0.000 0.507 161 G N 1.761 110.599 108.800 0.063 0.000 2.213 161 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.226 161 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.226 161 G C 0.808 175.754 174.900 0.078 0.000 0.992 161 G CA 0.844 45.979 45.100 0.059 0.000 0.632 161 G HN 0.897 nan 8.290 nan 0.000 0.511 162 H N 1.000 120.058 119.070 -0.019 0.000 2.423 162 H HA 0.109 4.656 4.556 -0.015 0.000 0.297 162 H C 2.315 177.625 175.328 -0.031 0.000 1.075 162 H CA 1.866 57.901 56.048 -0.022 0.000 1.342 162 H CB -0.004 29.749 29.762 -0.015 0.000 1.395 162 H HN 0.500 nan 8.280 nan 0.000 0.530 163 D N -0.049 120.390 120.400 0.065 0.000 2.205 163 D HA -0.243 4.388 4.640 -0.015 0.000 0.190 163 D C 2.226 178.497 176.300 -0.049 0.000 1.002 163 D CA 1.721 55.722 54.000 0.002 0.000 0.848 163 D CB -0.280 40.514 40.800 -0.008 0.000 0.975 163 D HN 0.281 nan 8.370 nan 0.000 0.449 164 R N 0.670 121.140 120.500 -0.050 0.000 2.073 164 R HA -0.100 4.231 4.340 -0.015 0.000 0.234 164 R C 2.053 178.287 176.300 -0.111 0.000 1.134 164 R CA 1.356 57.414 56.100 -0.071 0.000 0.952 164 R CB 0.036 30.307 30.300 -0.048 0.000 0.850 164 R HN 0.105 nan 8.270 nan 0.000 0.433 165 K N 0.160 120.472 120.400 -0.146 0.000 2.057 165 K HA -0.126 4.185 4.320 -0.015 0.000 0.207 165 K C 2.119 178.593 176.600 -0.211 0.000 1.049 165 K CA 1.684 57.852 56.287 -0.197 0.000 0.931 165 K CB -0.123 32.203 32.500 -0.290 0.000 0.714 165 K HN 0.259 nan 8.250 nan 0.000 0.440 166 I N 0.556 120.989 120.570 -0.229 0.000 2.252 166 I HA -0.254 3.907 4.170 -0.015 0.000 0.245 166 I C 2.433 178.435 176.117 -0.193 0.000 1.102 166 I CA 1.010 62.201 61.300 -0.181 0.000 1.385 166 I CB -0.218 37.707 38.000 -0.124 0.000 1.064 166 I HN 0.157 nan 8.210 nan 0.000 0.414 167 R N 0.751 121.144 120.500 -0.178 0.000 2.119 167 R HA -0.235 4.097 4.340 -0.015 0.000 0.246 167 R C 2.402 178.576 176.300 -0.210 0.000 1.146 167 R CA 1.830 57.807 56.100 -0.205 0.000 0.962 167 R CB -0.529 29.685 30.300 -0.142 0.000 0.863 167 R HN 0.400 nan 8.270 nan 0.000 0.442 168 A N 1.184 123.904 122.820 -0.166 0.000 1.902 168 A HA -0.189 4.122 4.320 -0.015 0.000 0.217 168 A C 1.929 179.427 177.584 -0.144 0.000 1.181 168 A CA 1.364 53.313 52.037 -0.147 0.000 0.623 168 A CB -0.351 18.575 19.000 -0.122 0.000 0.818 168 A HN 0.345 nan 8.150 nan 0.000 0.443 169 E N -0.370 119.746 120.200 -0.141 0.000 2.085 169 E HA -0.255 4.086 4.350 -0.015 0.000 0.194 169 E C 2.280 178.809 176.600 -0.120 0.000 0.994 169 E CA 1.488 57.826 56.400 -0.104 0.000 0.801 169 E CB -0.244 29.406 29.700 -0.083 0.000 0.743 169 E HN 0.741 nan 8.360 nan 0.000 0.453 170 Q N -0.018 119.632 119.800 -0.250 0.000 2.084 170 Q HA -0.116 4.215 4.340 -0.015 0.000 0.202 170 Q C 2.248 178.070 176.000 -0.297 0.000 0.978 170 Q CA 1.309 56.826 55.803 -0.478 0.000 0.844 170 Q CB -0.039 28.011 28.738 -1.146 0.000 0.898 170 Q HN 0.344 nan 8.270 nan 0.000 0.426 171 M N 0.226 119.680 119.600 -0.243 0.000 2.132 171 M HA -0.151 4.320 4.480 -0.015 0.000 0.263 171 M C 1.914 178.146 176.300 -0.114 0.000 1.065 171 M CA 1.434 56.638 55.300 -0.160 0.000 1.122 171 M CB -0.303 32.197 32.600 -0.168 0.000 1.365 171 M HN 0.023 nan 8.290 nan 0.000 0.411 172 K N 0.583 120.926 120.400 -0.096 0.000 2.152 172 K HA -0.169 4.142 4.320 -0.015 0.000 0.206 172 K C 1.761 178.349 176.600 -0.020 0.000 1.048 172 K CA 1.305 57.556 56.287 -0.061 0.000 0.933 172 K CB -0.209 32.261 32.500 -0.051 0.000 0.721 172 K HN 0.428 nan 8.250 nan 0.000 0.447 173 E N 0.594 120.807 120.200 0.021 0.000 2.153 173 E HA -0.162 4.179 4.350 -0.015 0.000 0.194 173 E C 1.950 178.552 176.600 0.003 0.000 0.988 173 E CA 0.901 57.359 56.400 0.097 0.000 0.811 173 E CB -0.037 29.822 29.700 0.265 0.000 0.746 173 E HN 0.340 nan 8.360 nan 0.000 0.466 174 I N 0.759 121.251 120.570 -0.130 0.000 2.206 174 I HA -0.220 3.941 4.170 -0.015 0.000 0.239 174 I C 2.658 178.655 176.117 -0.201 0.000 1.078 174 I CA 1.109 62.136 61.300 -0.456 0.000 1.367 174 I CB -0.403 37.299 38.000 -0.497 0.000 1.078 174 I HN 0.098 nan 8.210 nan 0.000 0.413 175 S N 0.008 115.632 115.700 -0.127 0.000 2.442 175 S HA -0.235 4.226 4.470 -0.015 0.000 0.236 175 S C 1.573 176.151 174.600 -0.035 0.000 1.007 175 S CA 1.629 59.782 58.200 -0.079 0.000 0.965 175 S CB -0.429 62.721 63.200 -0.084 0.000 0.773 175 S HN 0.404 nan 8.310 nan 0.000 0.504 176 D N 0.859 121.254 120.400 -0.010 0.000 2.137 176 D HA -0.007 4.624 4.640 -0.015 0.000 0.202 176 D C 1.529 177.849 176.300 0.034 0.000 0.970 176 D CA 0.769 54.778 54.000 0.016 0.000 0.837 176 D CB -0.458 40.368 40.800 0.043 0.000 0.981 176 D HN 0.409 nan 8.370 nan 0.000 0.475 177 F N 0.367 120.275 119.950 -0.070 0.000 2.192 177 F HA -0.201 4.317 4.527 -0.015 0.000 0.301 177 F C 1.871 177.606 175.800 -0.108 0.000 1.079 177 F CA 1.120 59.093 58.000 -0.046 0.000 1.303 177 F CB -0.061 38.952 39.000 0.022 0.000 1.024 177 F HN -0.116 nan 8.300 nan 0.000 0.494 178 V N 0.577 120.471 119.914 -0.034 0.000 2.379 178 V HA -0.247 3.865 4.120 -0.015 0.000 0.245 178 V C 2.292 178.303 176.094 -0.139 0.000 1.044 178 V CA 2.101 64.322 62.300 -0.131 0.000 1.036 178 V CB -0.626 31.155 31.823 -0.070 0.000 0.664 178 V HN 0.259 nan 8.190 nan 0.000 0.453 179 K N 0.480 120.835 120.400 -0.074 0.000 2.002 179 K HA -0.148 4.163 4.320 -0.015 0.000 0.209 179 K C 2.019 178.557 176.600 -0.102 0.000 1.048 179 K CA 1.400 57.658 56.287 -0.048 0.000 0.930 179 K CB -0.234 32.246 32.500 -0.034 0.000 0.714 179 K HN 0.381 nan 8.250 nan 0.000 0.438 180 K N 0.804 121.117 120.400 -0.146 0.000 2.555 180 K HA -0.068 4.243 4.320 -0.015 0.000 0.193 180 K C 1.537 177.992 176.600 -0.241 0.000 1.032 180 K CA 0.569 56.762 56.287 -0.157 0.000 1.004 180 K CB 0.157 32.582 32.500 -0.125 0.000 0.804 180 K HN -0.094 nan 8.250 nan 0.000 0.496 181 K N 1.092 121.282 120.400 -0.351 0.000 2.444 181 K HA 0.033 4.344 4.320 -0.015 0.000 0.193 181 K C -0.216 176.247 176.600 -0.227 0.000 1.024 181 K CA 0.183 56.216 56.287 -0.422 0.000 1.077 181 K CB 0.056 32.127 32.500 -0.715 0.000 0.833 181 K HN 0.013 nan 8.250 nan 0.000 0.517 182 N N 0.980 119.596 118.700 -0.140 0.000 2.727 182 N HA -0.217 4.514 4.740 -0.015 0.000 0.249 182 N C -0.936 174.550 175.510 -0.041 0.000 1.048 182 N CA 0.974 53.982 53.050 -0.071 0.000 0.714 182 N CB -1.331 37.118 38.487 -0.062 0.000 0.959 182 N HN 0.320 nan 8.380 nan 0.000 0.544 183 I N 0.678 121.233 120.570 -0.025 0.000 2.519 183 I HA 0.177 4.338 4.170 -0.015 0.000 0.287 183 I C -1.648 174.530 176.117 0.102 0.000 1.047 183 I CA -1.528 59.764 61.300 -0.012 0.000 1.381 183 I CB 0.566 38.436 38.000 -0.217 0.000 1.417 183 I HN -0.225 nan 8.210 nan 0.000 0.540 184 P HA 0.093 nan 4.420 nan 0.000 0.267 184 P C 0.152 177.481 177.300 0.048 0.000 1.205 184 P CA -0.195 62.937 63.100 0.054 0.000 0.765 184 P CB 0.476 32.222 31.700 0.076 0.000 0.828 185 K N 1.951 122.296 120.400 -0.092 0.000 2.281 185 K HA -0.160 4.152 4.320 -0.015 0.000 0.203 185 K C 1.012 177.591 176.600 -0.034 0.000 1.046 185 K CA 1.421 57.594 56.287 -0.190 0.000 0.938 185 K CB -0.200 32.174 32.500 -0.210 0.000 0.737 185 K HN 0.628 nan 8.250 nan 0.000 0.458 186 D N 0.711 121.121 120.400 0.017 0.000 2.325 186 D HA -0.028 4.603 4.640 -0.015 0.000 0.225 186 D C -0.386 175.960 176.300 0.077 0.000 1.096 186 D CA 0.141 54.162 54.000 0.035 0.000 0.844 186 D CB 0.086 40.900 40.800 0.023 0.000 0.925 186 D HN 0.163 nan 8.370 nan 0.000 0.513 187 E N 0.040 120.318 120.200 0.131 0.000 2.199 187 E HA 0.329 4.671 4.350 -0.015 0.000 0.269 187 E C -0.632 176.083 176.600 0.192 0.000 0.899 187 E CA -0.770 55.738 56.400 0.180 0.000 0.772 187 E CB 1.739 31.604 29.700 0.275 0.000 1.155 187 E HN -0.089 nan 8.360 nan 0.000 0.408 188 T N 1.334 115.978 114.554 0.151 0.000 2.907 188 T HA 0.222 4.563 4.350 -0.015 0.000 0.298 188 T C -0.159 174.580 174.700 0.066 0.000 1.017 188 T CA -0.419 61.706 62.100 0.041 0.000 1.118 188 T CB 0.734 69.562 68.868 -0.066 0.000 0.948 188 T HN 0.103 nan 8.240 nan 0.000 0.531 189 V N 4.003 123.868 119.914 -0.083 0.000 2.349 189 V HA 0.311 4.422 4.120 -0.015 0.000 0.284 189 V C -1.032 175.031 176.094 -0.052 0.000 1.014 189 V CA -0.914 61.368 62.300 -0.029 0.000 0.826 189 V CB 0.367 32.042 31.823 -0.248 0.000 1.009 189 V HN 0.803 nan 8.190 nan 0.000 0.431 190 Y N 5.039 125.389 120.300 0.083 0.000 2.308 190 Y HA 0.637 5.178 4.550 -0.014 0.000 0.329 190 Y C 0.325 176.276 175.900 0.085 0.000 1.111 190 Y CA -0.400 57.745 58.100 0.075 0.000 1.179 190 Y CB 1.381 39.872 38.460 0.053 0.000 1.201 190 Y HN 0.433 nan 8.280 nan 0.000 0.483 191 I N 2.533 123.250 120.570 0.244 0.000 2.499 191 I HA 0.729 4.890 4.170 -0.015 0.000 0.288 191 I C 0.064 176.303 176.117 0.203 0.000 1.048 191 I CA -0.440 60.973 61.300 0.188 0.000 1.062 191 I CB 2.052 40.136 38.000 0.140 0.000 1.238 191 I HN 0.755 nan 8.210 nan 0.000 0.426 192 G N 3.021 111.921 108.800 0.167 0.000 2.576 192 G HA2 0.774 4.725 3.960 -0.015 0.000 0.290 192 G HA3 0.774 4.725 3.960 -0.015 0.000 0.290 192 G C -0.921 174.064 174.900 0.141 0.000 1.442 192 G CA -0.195 44.988 45.100 0.139 0.000 0.792 192 G HN 1.045 nan 8.290 nan 0.000 0.491 193 G N -0.654 108.229 108.800 0.138 0.000 2.353 193 G HA2 0.404 4.355 3.960 -0.015 0.000 0.424 193 G HA3 0.404 4.355 3.960 -0.015 0.000 0.424 193 G C -1.345 173.669 174.900 0.190 0.000 1.320 193 G CA -0.031 45.153 45.100 0.139 0.000 0.995 193 G HN 1.028 nan 8.290 nan 0.000 0.580 194 D N 0.474 120.970 120.400 0.160 0.000 2.368 194 D HA 0.213 4.845 4.640 -0.015 0.000 0.268 194 D C 1.662 178.158 176.300 0.327 0.000 1.298 194 D CA -0.033 54.093 54.000 0.209 0.000 0.938 194 D CB 0.224 41.074 40.800 0.083 0.000 1.101 194 D HN 0.396 nan 8.370 nan 0.000 0.509 195 L N 3.113 124.533 121.223 0.328 0.000 2.611 195 L HA 0.099 4.430 4.340 -0.015 0.000 0.229 195 L C 0.711 177.694 176.870 0.187 0.000 1.137 195 L CA -0.323 54.668 54.840 0.252 0.000 0.901 195 L CB -0.447 41.749 42.059 0.229 0.000 1.098 195 L HN 0.411 nan 8.230 nan 0.000 0.456 196 N N 1.066 119.891 118.700 0.209 0.000 2.707 196 N HA -0.158 4.574 4.740 -0.015 0.000 0.253 196 N C -0.791 174.785 175.510 0.111 0.000 0.998 196 N CA 0.507 53.632 53.050 0.124 0.000 0.751 196 N CB -0.936 37.587 38.487 0.060 0.000 0.920 196 N HN 0.089 nan 8.380 nan 0.000 0.539 197 V N 0.841 120.877 119.914 0.204 0.000 2.447 197 V HA 0.234 4.346 4.120 -0.015 0.000 0.292 197 V C 0.390 176.682 176.094 0.329 0.000 1.021 197 V CA -1.071 61.340 62.300 0.185 0.000 0.850 197 V CB 2.041 33.910 31.823 0.077 0.000 1.005 197 V HN 0.194 nan 8.190 nan 0.000 0.426 198 N N 3.617 122.466 118.700 0.248 0.000 2.518 198 N HA 0.134 4.865 4.740 -0.015 0.000 0.266 198 N C -0.051 175.657 175.510 0.330 0.000 1.196 198 N CA 0.025 53.237 53.050 0.270 0.000 0.947 198 N CB 1.022 39.603 38.487 0.156 0.000 1.098 198 N HN 0.701 nan 8.380 nan 0.000 0.450 199 K N 1.104 121.680 120.400 0.294 0.000 2.230 199 K HA 0.211 4.522 4.320 -0.015 0.000 0.253 199 K C 0.603 177.111 176.600 -0.154 0.000 1.008 199 K CA 0.573 56.863 56.287 0.005 0.000 0.910 199 K CB 0.109 32.474 32.500 -0.225 0.000 0.994 199 K HN 0.690 nan 8.250 nan 0.000 0.495 200 G N 1.781 110.318 108.800 -0.438 0.000 2.395 200 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.300 200 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.300 200 G C -0.006 174.844 174.900 -0.085 0.000 0.998 200 G CA 0.998 45.941 45.100 -0.261 0.000 1.046 200 G HN 0.795 nan 8.290 nan 0.000 0.513 201 T N -4.088 110.469 114.554 0.006 0.000 2.888 201 T HA 0.772 5.113 4.350 -0.015 0.000 0.288 201 T C -1.084 173.663 174.700 0.078 0.000 1.063 201 T CA -0.908 61.223 62.100 0.051 0.000 1.010 201 T CB 2.553 71.468 68.868 0.078 0.000 1.214 201 T HN -0.123 nan 8.240 nan 0.000 0.533 202 P HA -0.022 nan 4.420 nan 0.000 0.215 202 P C 1.385 178.721 177.300 0.059 0.000 1.157 202 P CA 1.074 64.202 63.100 0.046 0.000 0.868 202 P CB 0.048 31.762 31.700 0.023 0.000 0.788 203 E N -1.334 118.899 120.200 0.056 0.000 2.171 203 E HA -0.228 4.113 4.350 -0.015 0.000 0.197 203 E C 1.805 178.429 176.600 0.040 0.000 0.997 203 E CA 0.742 57.159 56.400 0.029 0.000 0.810 203 E CB -0.568 29.143 29.700 0.019 0.000 0.738 203 E HN 0.136 nan 8.360 nan 0.000 0.467 204 F N 1.531 121.456 119.950 -0.042 0.000 2.126 204 F HA -0.209 4.309 4.527 -0.015 0.000 0.299 204 F C 1.959 177.703 175.800 -0.092 0.000 1.096 204 F CA 1.738 59.701 58.000 -0.062 0.000 1.255 204 F CB 0.075 39.060 39.000 -0.025 0.000 0.997 204 F HN -0.090 nan 8.300 nan 0.000 0.479 205 K N -0.201 120.325 120.400 0.211 0.000 2.103 205 K HA -0.187 4.124 4.320 -0.015 0.000 0.207 205 K C 1.605 178.162 176.600 -0.073 0.000 1.048 205 K CA 1.636 57.975 56.287 0.087 0.000 0.930 205 K CB -0.337 32.210 32.500 0.079 0.000 0.716 205 K HN 0.272 nan 8.250 nan 0.000 0.444 206 D N 0.908 121.256 120.400 -0.087 0.000 2.097 206 D HA -0.146 4.485 4.640 -0.015 0.000 0.197 206 D C 1.790 177.971 176.300 -0.199 0.000 0.984 206 D CA 0.959 54.887 54.000 -0.120 0.000 0.826 206 D CB -0.148 40.596 40.800 -0.094 0.000 0.973 206 D HN 0.144 nan 8.370 nan 0.000 0.460 207 M N 0.310 119.744 119.600 -0.277 0.000 2.082 207 M HA -0.192 4.280 4.480 -0.015 0.000 0.258 207 M C 1.864 177.882 176.300 -0.470 0.000 1.069 207 M CA 1.417 56.490 55.300 -0.378 0.000 1.102 207 M CB -0.144 32.159 32.600 -0.495 0.000 1.336 207 M HN -0.013 nan 8.290 nan 0.000 0.404 208 L N 0.172 121.057 121.223 -0.563 0.000 2.043 208 L HA -0.270 4.061 4.340 -0.015 0.000 0.212 208 L C 2.511 179.185 176.870 -0.325 0.000 1.075 208 L CA 1.740 56.265 54.840 -0.525 0.000 0.752 208 L CB -0.868 40.947 42.059 -0.408 0.000 0.891 208 L HN 0.417 nan 8.230 nan 0.000 0.432 209 K N -0.368 119.893 120.400 -0.231 0.000 2.031 209 K HA -0.088 4.223 4.320 -0.015 0.000 0.205 209 K C 1.911 178.415 176.600 -0.160 0.000 1.049 209 K CA 1.109 57.298 56.287 -0.163 0.000 0.939 209 K CB -0.196 32.233 32.500 -0.119 0.000 0.717 209 K HN 0.258 nan 8.250 nan 0.000 0.438 210 N N 1.236 119.833 118.700 -0.173 0.000 2.166 210 N HA -0.112 4.619 4.740 -0.015 0.000 0.186 210 N C 1.706 177.121 175.510 -0.159 0.000 1.019 210 N CA 1.001 53.960 53.050 -0.151 0.000 0.856 210 N CB -0.096 38.299 38.487 -0.154 0.000 0.993 210 N HN 0.138 nan 8.380 nan 0.000 0.426 211 L N -0.146 120.952 121.223 -0.208 0.000 2.418 211 L HA 0.034 4.365 4.340 -0.015 0.000 0.218 211 L C 0.235 177.005 176.870 -0.168 0.000 1.125 211 L CA 0.121 54.844 54.840 -0.195 0.000 0.835 211 L CB -0.216 41.696 42.059 -0.246 0.000 0.953 211 L HN 0.181 nan 8.230 nan 0.000 0.454 212 N N 0.006 118.600 118.700 -0.177 0.000 2.780 212 N HA -0.159 4.572 4.740 -0.015 0.000 0.248 212 N C -0.556 174.868 175.510 -0.144 0.000 1.102 212 N CA 0.818 53.787 53.050 -0.135 0.000 0.697 212 N CB -1.190 37.248 38.487 -0.082 0.000 1.028 212 N HN 0.224 nan 8.380 nan 0.000 0.554 213 V N -3.059 116.713 119.914 -0.238 0.000 3.103 213 V HA 0.718 4.829 4.120 -0.015 0.000 0.318 213 V C 0.538 176.478 176.094 -0.257 0.000 1.114 213 V CA -1.057 61.100 62.300 -0.238 0.000 1.020 213 V CB 2.025 33.648 31.823 -0.333 0.000 1.085 213 V HN 0.259 nan 8.190 nan 0.000 0.446 214 N N 0.804 119.420 118.700 -0.140 0.000 2.466 214 N HA 0.390 5.121 4.740 -0.015 0.000 0.294 214 N C -0.837 174.671 175.510 -0.004 0.000 1.129 214 N CA -0.663 52.343 53.050 -0.074 0.000 0.931 214 N CB 1.063 39.545 38.487 -0.008 0.000 1.193 214 N HN 0.910 nan 8.380 nan 0.000 0.500 215 D N 0.395 120.840 120.400 0.074 0.000 2.354 215 D HA 0.151 4.782 4.640 -0.015 0.000 0.238 215 D C -0.351 176.091 176.300 0.236 0.000 1.250 215 D CA -0.104 54.068 54.000 0.287 0.000 0.911 215 D CB 0.800 41.813 40.800 0.355 0.000 1.163 215 D HN 0.214 nan 8.370 nan 0.000 0.456 216 V N -1.236 118.784 119.914 0.176 0.000 3.145 216 V HA 0.594 4.705 4.120 -0.015 0.000 0.311 216 V C -0.275 175.664 176.094 -0.259 0.000 1.238 216 V CA -1.023 61.242 62.300 -0.059 0.000 1.066 216 V CB 1.104 32.843 31.823 -0.141 0.000 1.144 216 V HN 0.423 nan 8.190 nan 0.000 0.465 217 L N 0.930 122.002 121.223 -0.251 0.000 2.325 217 L HA 0.553 4.884 4.340 -0.015 0.000 0.279 217 L C -1.031 175.640 176.870 -0.333 0.000 1.054 217 L CA -0.389 54.335 54.840 -0.194 0.000 0.804 217 L CB 1.118 43.148 42.059 -0.048 0.000 1.200 217 L HN 0.666 nan 8.230 nan 0.000 0.436 218 Y N 1.128 121.466 120.300 0.064 0.000 2.457 218 Y HA 0.732 5.273 4.550 -0.015 0.000 0.333 218 Y C 0.304 176.236 175.900 0.053 0.000 1.119 218 Y CA -0.616 57.527 58.100 0.072 0.000 1.143 218 Y CB 1.988 40.501 38.460 0.088 0.000 1.230 218 Y HN 0.621 nan 8.280 nan 0.000 0.469 219 A N 0.875 123.816 122.820 0.201 0.000 2.587 219 A HA 0.811 5.122 4.320 -0.015 0.000 0.293 219 A C 0.127 177.769 177.584 0.096 0.000 1.087 219 A CA -0.189 51.917 52.037 0.114 0.000 0.692 219 A CB 1.002 20.043 19.000 0.068 0.000 1.291 219 A HN 1.482 nan 8.150 nan 0.000 0.407 220 G N 0.118 108.956 108.800 0.062 0.000 2.512 220 G HA2 -0.068 3.883 3.960 -0.015 0.000 0.254 220 G HA3 -0.068 3.883 3.960 -0.015 0.000 0.254 220 G C 0.146 175.078 174.900 0.053 0.000 1.199 220 G CA 0.583 45.714 45.100 0.052 0.000 0.941 220 G HN 1.978 nan 8.290 nan 0.000 0.569 221 H N 2.064 121.110 119.070 -0.040 0.000 2.852 221 H HA 0.374 4.922 4.556 -0.014 0.000 0.362 221 H C 1.728 177.014 175.328 -0.070 0.000 1.122 221 H CA 1.022 57.031 56.048 -0.065 0.000 1.419 221 H CB 0.606 30.308 29.762 -0.101 0.000 1.401 221 H HN 0.690 nan 8.280 nan 0.000 0.609 222 N N 1.050 119.597 118.700 -0.254 0.000 2.251 222 N HA 0.025 4.756 4.740 -0.015 0.000 0.217 222 N C -1.345 174.122 175.510 -0.071 0.000 1.124 222 N CA -0.106 52.881 53.050 -0.106 0.000 0.843 222 N CB 0.308 38.723 38.487 -0.119 0.000 1.024 222 N HN 0.367 nan 8.380 nan 0.000 0.501 223 S N -2.232 113.469 115.700 0.001 0.000 2.541 223 S HA 0.445 4.906 4.470 -0.015 0.000 0.271 223 S C 0.479 174.987 174.600 -0.154 0.000 1.133 223 S CA -0.306 57.850 58.200 -0.074 0.000 0.876 223 S CB 1.415 64.653 63.200 0.063 0.000 1.105 223 S HN 0.170 nan 8.310 nan 0.000 0.470 224 T N -2.962 111.453 114.554 -0.231 0.000 3.015 224 T HA 0.179 4.520 4.350 -0.015 0.000 0.250 224 T C -0.123 174.579 174.700 0.003 0.000 1.057 224 T CA -0.034 61.966 62.100 -0.166 0.000 1.066 224 T CB -0.164 68.579 68.868 -0.207 0.000 0.959 224 T HN 0.661 nan 8.240 nan 0.000 0.488 225 W N 2.943 124.174 121.300 -0.114 0.000 2.363 225 W HA 0.605 5.256 4.660 -0.015 0.000 0.314 225 W C -1.724 174.758 176.519 -0.063 0.000 0.994 225 W CA -1.340 55.955 57.345 -0.083 0.000 1.449 225 W CB 0.951 30.370 29.460 -0.067 0.000 1.248 225 W HN -0.013 nan 8.180 nan 0.000 0.409 226 D N 7.554 127.680 120.400 -0.456 0.000 2.420 226 D HA 0.319 4.950 4.640 -0.015 0.000 0.255 226 D C -1.854 174.156 176.300 -0.482 0.000 1.185 226 D CA -2.386 51.389 54.000 -0.375 0.000 0.904 226 D CB 2.209 42.905 40.800 -0.173 0.000 1.102 226 D HN 0.077 nan 8.370 nan 0.000 0.534 227 P HA -0.096 nan 4.420 nan 0.000 0.221 227 P C 0.950 178.112 177.300 -0.230 0.000 1.145 227 P CA 1.191 64.008 63.100 -0.472 0.000 0.795 227 P CB 0.454 31.926 31.700 -0.380 0.000 0.775 228 Q N -1.220 118.476 119.800 -0.173 0.000 2.165 228 Q HA 0.007 4.338 4.340 -0.015 0.000 0.197 228 Q C 1.960 177.915 176.000 -0.075 0.000 0.952 228 Q CA 1.557 57.306 55.803 -0.091 0.000 0.848 228 Q CB -0.256 28.448 28.738 -0.056 0.000 0.931 228 Q HN 0.273 nan 8.270 nan 0.000 0.470 229 S N -0.172 115.474 115.700 -0.091 0.000 2.556 229 S HA 0.090 4.551 4.470 -0.015 0.000 0.216 229 S C 0.351 174.873 174.600 -0.129 0.000 0.970 229 S CA -0.406 57.740 58.200 -0.090 0.000 0.912 229 S CB 0.203 63.356 63.200 -0.077 0.000 0.790 229 S HN 0.068 nan 8.310 nan 0.000 0.504 230 N N 1.907 120.513 118.700 -0.158 0.000 2.483 230 N HA 0.267 4.998 4.740 -0.015 0.000 0.267 230 N C 0.939 176.390 175.510 -0.098 0.000 0.998 230 N CA 0.312 53.270 53.050 -0.152 0.000 0.918 230 N CB 2.081 40.430 38.487 -0.229 0.000 1.215 230 N HN 0.233 nan 8.380 nan 0.000 0.500 231 S N 3.918 119.595 115.700 -0.039 0.000 2.374 231 S HA -0.179 4.282 4.470 -0.015 0.000 0.227 231 S C 1.870 176.509 174.600 0.066 0.000 1.037 231 S CA 0.910 59.119 58.200 0.015 0.000 1.024 231 S CB -0.385 62.832 63.200 0.028 0.000 0.861 231 S HN 0.618 nan 8.310 nan 0.000 0.456 232 I N 2.598 123.202 120.570 0.057 0.000 2.163 232 I HA -0.095 4.066 4.170 -0.015 0.000 0.240 232 I C 3.157 179.327 176.117 0.088 0.000 1.081 232 I CA 1.023 62.393 61.300 0.117 0.000 1.353 232 I CB -0.926 37.123 38.000 0.083 0.000 1.054 232 I HN 0.408 nan 8.210 nan 0.000 0.407 233 A N 0.954 123.728 122.820 -0.078 0.000 1.903 233 A HA -0.347 3.964 4.320 -0.015 0.000 0.219 233 A C 2.367 179.914 177.584 -0.061 0.000 1.191 233 A CA 2.522 54.434 52.037 -0.208 0.000 0.638 233 A CB -0.767 17.799 19.000 -0.722 0.000 0.823 233 A HN 0.389 nan 8.150 nan 0.000 0.451 234 K N -1.995 118.373 120.400 -0.053 0.000 2.103 234 K HA -0.211 4.100 4.320 -0.015 0.000 0.207 234 K C 1.918 178.575 176.600 0.094 0.000 1.048 234 K CA 1.829 58.116 56.287 0.000 0.000 0.930 234 K CB -0.379 32.115 32.500 -0.010 0.000 0.716 234 K HN 0.605 nan 8.250 nan 0.000 0.444 235 Y N 1.059 121.388 120.300 0.049 0.000 2.242 235 Y HA -0.179 4.362 4.550 -0.014 0.000 0.291 235 Y C 1.636 177.595 175.900 0.097 0.000 1.137 235 Y CA 1.624 59.774 58.100 0.083 0.000 1.181 235 Y CB 0.066 38.607 38.460 0.134 0.000 0.989 235 Y HN 0.192 nan 8.280 nan 0.000 0.527 236 N N -1.150 117.741 118.700 0.319 0.000 2.336 236 N HA -0.066 4.665 4.740 -0.015 0.000 0.177 236 N C -0.752 174.625 175.510 -0.222 0.000 1.018 236 N CA 1.060 54.206 53.050 0.160 0.000 0.878 236 N CB 0.030 38.739 38.487 0.370 0.000 0.997 236 N HN 0.346 nan 8.380 nan 0.000 0.433 237 Y N -0.559 119.823 120.300 0.136 0.000 2.535 237 Y HA 0.326 4.867 4.550 -0.015 0.000 0.351 237 Y C -1.816 174.100 175.900 0.027 0.000 1.050 237 Y CA -1.632 56.541 58.100 0.121 0.000 1.168 237 Y CB 1.804 40.435 38.460 0.285 0.000 1.116 237 Y HN -0.028 nan 8.280 nan 0.000 0.654 238 P HA -0.226 nan 4.420 nan 0.000 0.217 238 P C 0.164 177.485 177.300 0.035 0.000 1.162 238 P CA 1.903 65.014 63.100 0.019 0.000 0.901 238 P CB 0.185 31.873 31.700 -0.020 0.000 0.793 239 N N -1.215 117.523 118.700 0.064 0.000 2.451 239 N HA 0.236 4.967 4.740 -0.015 0.000 0.264 239 N C 0.447 176.009 175.510 0.087 0.000 1.167 239 N CA -0.420 52.664 53.050 0.056 0.000 0.898 239 N CB 0.308 38.821 38.487 0.044 0.000 1.176 239 N HN 0.010 nan 8.380 nan 0.000 0.507 240 G N 0.688 109.556 108.800 0.113 0.000 2.437 240 G HA2 0.311 4.262 3.960 -0.015 0.000 0.319 240 G HA3 0.311 4.262 3.960 -0.015 0.000 0.319 240 G C -0.578 174.369 174.900 0.079 0.000 1.158 240 G CA -0.667 44.523 45.100 0.150 0.000 0.899 240 G HN 0.150 nan 8.290 nan 0.000 0.502 241 K N 1.449 121.923 120.400 0.123 0.000 2.172 241 K HA 0.342 4.653 4.320 -0.015 0.000 0.276 241 K C -2.486 174.199 176.600 0.142 0.000 1.013 241 K CA -1.324 55.019 56.287 0.094 0.000 0.913 241 K CB 1.677 34.230 32.500 0.087 0.000 1.055 241 K HN 0.215 nan 8.250 nan 0.000 0.461 242 P HA 0.068 nan 4.420 nan 0.000 0.276 242 P C -1.112 176.289 177.300 0.168 0.000 1.235 242 P CA -0.080 63.071 63.100 0.084 0.000 0.772 242 P CB 0.718 32.433 31.700 0.025 0.000 0.871 243 E N 1.016 121.379 120.200 0.273 0.000 2.244 243 E HA 0.290 4.631 4.350 -0.015 0.000 0.266 243 E C -0.642 176.072 176.600 0.191 0.000 0.914 243 E CA -0.741 55.798 56.400 0.231 0.000 0.794 243 E CB 1.437 31.274 29.700 0.229 0.000 1.210 243 E HN 0.487 nan 8.360 nan 0.000 0.414 244 H N 2.998 122.115 119.070 0.077 0.000 2.685 244 H HA 0.237 4.784 4.556 -0.015 0.000 0.286 244 H C -0.058 175.281 175.328 0.017 0.000 1.102 244 H CA -0.051 55.993 56.048 -0.007 0.000 1.254 244 H CB 0.158 29.877 29.762 -0.072 0.000 1.397 244 H HN 0.519 nan 8.280 nan 0.000 0.473 245 L N 2.754 124.070 121.223 0.156 0.000 2.749 245 L HA 0.200 4.532 4.340 -0.015 0.000 0.242 245 L C -0.166 176.801 176.870 0.161 0.000 1.103 245 L CA 0.094 55.070 54.840 0.226 0.000 0.906 245 L CB 0.499 42.649 42.059 0.152 0.000 1.228 245 L HN 0.366 nan 8.230 nan 0.000 0.517 246 D N -0.375 119.975 120.400 -0.085 0.000 2.193 246 D HA 0.509 5.140 4.640 -0.015 0.000 0.244 246 D C -1.137 174.999 176.300 -0.273 0.000 1.064 246 D CA 0.167 54.134 54.000 -0.055 0.000 0.845 246 D CB 1.142 41.920 40.800 -0.038 0.000 1.148 246 D HN -0.120 nan 8.370 nan 0.000 0.464 247 Y N 0.463 120.785 120.300 0.037 0.000 2.588 247 Y HA 0.545 5.087 4.550 -0.015 0.000 0.343 247 Y C -0.435 175.305 175.900 -0.267 0.000 1.065 247 Y CA -1.162 56.829 58.100 -0.181 0.000 1.038 247 Y CB 1.815 39.967 38.460 -0.515 0.000 1.297 247 Y HN 0.137 nan 8.280 nan 0.000 0.467 248 I N 2.972 123.404 120.570 -0.230 0.000 2.493 248 I HA 0.312 4.473 4.170 -0.015 0.000 0.279 248 I C -1.347 174.630 176.117 -0.234 0.000 1.045 248 I CA -0.257 60.957 61.300 -0.142 0.000 1.106 248 I CB 0.628 38.626 38.000 -0.003 0.000 1.216 248 I HN 0.409 nan 8.210 nan 0.000 0.459 249 F N 2.817 122.846 119.950 0.133 0.000 2.544 249 F HA 0.669 5.187 4.527 -0.014 0.000 0.378 249 F C 0.788 176.590 175.800 0.003 0.000 1.112 249 F CA -0.671 57.358 58.000 0.049 0.000 1.115 249 F CB 1.257 40.248 39.000 -0.014 0.000 1.436 249 F HN 0.263 nan 8.300 nan 0.000 0.496 250 T N -2.303 112.343 114.554 0.153 0.000 2.921 250 T HA 0.309 4.650 4.350 -0.015 0.000 0.297 250 T C -1.241 173.446 174.700 -0.021 0.000 1.013 250 T CA -0.987 61.083 62.100 -0.050 0.000 0.990 250 T CB 1.480 70.210 68.868 -0.231 0.000 1.023 250 T HN 0.502 nan 8.240 nan 0.000 0.447 251 D N 1.932 122.311 120.400 -0.036 0.000 2.583 251 D HA 0.017 4.648 4.640 -0.015 0.000 0.232 251 D C 1.545 177.861 176.300 0.028 0.000 1.128 251 D CA 0.166 54.160 54.000 -0.010 0.000 0.859 251 D CB 0.874 41.662 40.800 -0.020 0.000 1.169 251 D HN 0.683 nan 8.370 nan 0.000 0.481 252 K N 2.000 122.402 120.400 0.004 0.000 2.288 252 K HA -0.096 4.215 4.320 -0.015 0.000 0.201 252 K C 0.121 176.724 176.600 0.006 0.000 1.048 252 K CA 0.732 57.014 56.287 -0.007 0.000 0.956 252 K CB 0.300 32.778 32.500 -0.037 0.000 0.746 252 K HN 0.326 nan 8.250 nan 0.000 0.461 253 D N 0.657 121.082 120.400 0.041 0.000 2.336 253 D HA 0.111 4.742 4.640 -0.015 0.000 0.228 253 D C -0.468 175.719 176.300 -0.188 0.000 1.120 253 D CA 0.238 54.209 54.000 -0.049 0.000 0.839 253 D CB 0.116 40.873 40.800 -0.071 0.000 0.932 253 D HN 0.313 nan 8.370 nan 0.000 0.509 254 H N -0.658 118.378 119.070 -0.056 0.000 2.908 254 H HA 0.283 4.830 4.556 -0.014 0.000 0.350 254 H C -0.095 175.202 175.328 -0.052 0.000 1.217 254 H CA -0.881 55.135 56.048 -0.052 0.000 1.168 254 H CB 1.244 30.972 29.762 -0.056 0.000 1.891 254 H HN -0.292 nan 8.280 nan 0.000 0.566 255 K N 1.624 122.075 120.400 0.085 0.000 2.489 255 K HA -0.022 4.290 4.320 -0.015 0.000 0.278 255 K C -0.594 175.998 176.600 -0.012 0.000 1.000 255 K CA -0.085 56.216 56.287 0.024 0.000 1.012 255 K CB 0.370 32.889 32.500 0.031 0.000 0.903 255 K HN 0.414 nan 8.250 nan 0.000 0.485 256 Q N 4.002 123.788 119.800 -0.023 0.000 2.241 256 Q HA 0.322 4.653 4.340 -0.015 0.000 0.254 256 Q C -2.153 173.824 176.000 -0.037 0.000 0.917 256 Q CA -2.071 53.705 55.803 -0.046 0.000 0.919 256 Q CB 1.263 29.985 28.738 -0.026 0.000 1.237 256 Q HN 0.553 nan 8.270 nan 0.000 0.434 257 P HA 0.084 nan 4.420 nan 0.000 0.272 257 P C 0.306 177.614 177.300 0.012 0.000 1.240 257 P CA -0.208 62.892 63.100 -0.000 0.000 0.791 257 P CB 0.878 32.598 31.700 0.033 0.000 0.978 258 K N -0.021 120.394 120.400 0.025 0.000 2.026 258 K HA -0.146 4.166 4.320 -0.015 0.000 0.208 258 K C 0.632 177.242 176.600 0.016 0.000 1.048 258 K CA 1.373 57.672 56.287 0.019 0.000 0.929 258 K CB -0.070 32.443 32.500 0.022 0.000 0.713 258 K HN 0.298 nan 8.250 nan 0.000 0.439 259 Q N 0.643 120.455 119.800 0.020 0.000 3.025 259 Q HA 0.224 4.555 4.340 -0.015 0.000 0.216 259 Q C -1.973 174.036 176.000 0.015 0.000 0.828 259 Q CA -0.202 55.609 55.803 0.015 0.000 0.806 259 Q CB 0.931 29.677 28.738 0.013 0.000 1.423 259 Q HN 0.067 nan 8.270 nan 0.000 0.455 260 L N 3.259 124.490 121.223 0.013 0.000 2.416 260 L HA 0.615 4.947 4.340 -0.015 0.000 0.272 260 L C -1.090 175.766 176.870 -0.024 0.000 1.161 260 L CA 0.154 55.005 54.840 0.018 0.000 0.845 260 L CB 1.120 43.199 42.059 0.033 0.000 1.119 260 L HN 0.474 nan 8.230 nan 0.000 0.464 261 V N 4.653 124.552 119.914 -0.025 0.000 2.656 261 V HA 0.471 4.582 4.120 -0.015 0.000 0.307 261 V C -0.612 175.438 176.094 -0.073 0.000 1.051 261 V CA -0.891 61.369 62.300 -0.067 0.000 0.893 261 V CB 2.133 33.942 31.823 -0.023 0.000 0.999 261 V HN 0.765 nan 8.190 nan 0.000 0.426 262 N N 3.145 121.764 118.700 -0.136 0.000 2.425 262 N HA 0.361 5.092 4.740 -0.015 0.000 0.268 262 N C -0.604 174.931 175.510 0.042 0.000 0.991 262 N CA -0.334 52.687 53.050 -0.048 0.000 0.931 262 N CB 1.560 40.022 38.487 -0.040 0.000 1.130 262 N HN 0.803 nan 8.380 nan 0.000 0.493 263 E N 2.288 122.504 120.200 0.028 0.000 2.145 263 E HA 0.294 4.635 4.350 -0.015 0.000 0.270 263 E C -1.019 175.581 176.600 0.001 0.000 0.906 263 E CA -0.702 55.721 56.400 0.038 0.000 0.761 263 E CB 0.971 30.683 29.700 0.019 0.000 1.116 263 E HN 0.163 nan 8.360 nan 0.000 0.408 264 V N 5.128 125.049 119.914 0.011 0.000 2.470 264 V HA 0.087 4.198 4.120 -0.015 0.000 0.276 264 V C 0.045 176.089 176.094 -0.082 0.000 1.040 264 V CA -0.313 61.947 62.300 -0.068 0.000 1.008 264 V CB 1.156 32.936 31.823 -0.070 0.000 0.990 264 V HN 0.507 nan 8.190 nan 0.000 0.477 265 V N 5.175 124.985 119.914 -0.174 0.000 2.394 265 V HA 0.300 4.411 4.120 -0.015 0.000 0.282 265 V C 0.909 176.869 176.094 -0.222 0.000 1.031 265 V CA -0.077 62.119 62.300 -0.174 0.000 0.881 265 V CB 1.875 33.572 31.823 -0.210 0.000 0.982 265 V HN 1.022 nan 8.190 nan 0.000 0.451 266 T N 0.375 114.845 114.554 -0.140 0.000 3.258 266 T HA 0.253 4.594 4.350 -0.015 0.000 0.263 266 T C 0.211 174.851 174.700 -0.101 0.000 0.983 266 T CA -0.354 61.652 62.100 -0.157 0.000 0.907 266 T CB -0.159 68.628 68.868 -0.136 0.000 1.096 266 T HN 0.713 nan 8.240 nan 0.000 0.556 267 E N 1.617 121.767 120.200 -0.083 0.000 2.383 267 E HA 0.270 4.611 4.350 -0.015 0.000 0.264 267 E C -0.696 175.905 176.600 0.002 0.000 1.050 267 E CA -0.381 56.018 56.400 -0.002 0.000 0.896 267 E CB 0.569 30.323 29.700 0.089 0.000 0.982 267 E HN 0.302 nan 8.360 nan 0.000 0.424 268 K N 4.141 124.557 120.400 0.028 0.000 2.565 268 K HA 0.312 4.623 4.320 -0.015 0.000 0.249 268 K C -2.574 174.052 176.600 0.044 0.000 0.958 268 K CA -1.897 54.407 56.287 0.028 0.000 0.806 268 K CB 1.906 34.404 32.500 -0.003 0.000 1.194 268 K HN 0.445 nan 8.250 nan 0.000 0.434 269 P HA 0.027 nan 4.420 nan 0.000 0.263 269 P C -1.176 176.143 177.300 0.032 0.000 1.195 269 P CA -0.140 63.003 63.100 0.071 0.000 0.762 269 P CB 0.409 32.165 31.700 0.094 0.000 0.799 270 K N 5.072 125.480 120.400 0.012 0.000 2.316 270 K HA 0.318 4.629 4.320 -0.015 0.000 0.289 270 K C -2.115 174.453 176.600 -0.054 0.000 1.070 270 K CA -1.292 54.965 56.287 -0.051 0.000 0.928 270 K CB 0.218 32.665 32.500 -0.088 0.000 1.039 270 K HN 0.400 nan 8.250 nan 0.000 0.480 271 P HA 0.242 nan 4.420 nan 0.000 0.305 271 P C -1.231 176.038 177.300 -0.051 0.000 1.387 271 P CA -0.767 62.335 63.100 0.004 0.000 0.903 271 P CB 0.562 32.277 31.700 0.025 0.000 0.979 272 W N 2.000 123.290 121.300 -0.017 0.000 2.170 272 W HA 0.119 4.772 4.660 -0.011 0.000 0.342 272 W C 1.356 177.829 176.519 -0.077 0.000 1.294 272 W CA 0.255 57.576 57.345 -0.040 0.000 1.246 272 W CB 0.085 29.524 29.460 -0.034 0.000 1.156 272 W HN 0.356 nan 8.180 nan 0.000 0.572 273 N N 0.815 119.603 118.700 0.146 0.000 2.273 273 N HA 0.044 4.775 4.740 -0.015 0.000 0.192 273 N C -0.915 174.553 175.510 -0.068 0.000 1.132 273 N CA 0.407 53.464 53.050 0.012 0.000 0.887 273 N CB 0.395 38.876 38.487 -0.010 0.000 1.048 273 N HN 0.453 nan 8.380 nan 0.000 0.490 274 D N -1.958 118.418 120.400 -0.041 0.000 2.552 274 D HA 0.317 4.948 4.640 -0.015 0.000 0.239 274 D C 0.155 176.342 176.300 -0.188 0.000 1.139 274 D CA -0.608 53.289 54.000 -0.172 0.000 0.914 274 D CB 1.534 42.300 40.800 -0.056 0.000 1.461 274 D HN -0.234 nan 8.370 nan 0.000 0.462 275 F N 0.124 120.099 119.950 0.041 0.000 2.234 275 F HA 0.178 4.697 4.527 -0.013 0.000 0.296 275 F C 1.296 177.069 175.800 -0.045 0.000 1.089 275 F CA 0.475 58.475 58.000 -0.000 0.000 1.343 275 F CB 0.173 39.182 39.000 0.016 0.000 1.040 275 F HN 0.163 nan 8.300 nan 0.000 0.498 276 S N -1.108 114.667 115.700 0.125 0.000 2.643 276 S HA 0.212 4.673 4.470 -0.015 0.000 0.270 276 S C -0.111 174.482 174.600 -0.011 0.000 1.166 276 S CA -0.359 57.872 58.200 0.052 0.000 0.815 276 S CB 0.812 64.062 63.200 0.084 0.000 1.139 276 S HN 0.187 nan 8.310 nan 0.000 0.472 277 D N 0.315 120.724 120.400 0.014 0.000 2.317 277 D HA 0.051 4.682 4.640 -0.015 0.000 0.211 277 D C 0.315 176.513 176.300 -0.170 0.000 0.966 277 D CA 1.102 55.068 54.000 -0.057 0.000 0.876 277 D CB -0.425 40.371 40.800 -0.007 0.000 0.927 277 D HN 0.495 nan 8.370 nan 0.000 0.519 278 H N -1.254 117.735 119.070 -0.136 0.000 2.502 278 H HA 0.392 4.940 4.556 -0.013 0.000 0.338 278 H C -0.696 174.533 175.328 -0.166 0.000 1.155 278 H CA -0.613 55.359 56.048 -0.127 0.000 1.237 278 H CB 0.783 30.529 29.762 -0.027 0.000 1.534 278 H HN -0.150 nan 8.280 nan 0.000 0.523 279 Y N 1.010 121.410 120.300 0.167 0.000 2.316 279 Y HA 0.297 4.838 4.550 -0.015 0.000 0.324 279 Y C -1.631 174.340 175.900 0.118 0.000 1.267 279 Y CA -2.216 55.967 58.100 0.139 0.000 1.311 279 Y CB -0.020 38.497 38.460 0.095 0.000 1.267 279 Y HN 0.576 nan 8.280 nan 0.000 0.516 280 P HA 0.239 nan 4.420 nan 0.000 0.284 280 P C -1.143 176.219 177.300 0.104 0.000 1.253 280 P CA -0.252 62.927 63.100 0.131 0.000 0.800 280 P CB 0.657 32.403 31.700 0.076 0.000 0.961 281 I N 2.537 123.142 120.570 0.058 0.000 2.336 281 I HA 0.306 4.467 4.170 -0.015 0.000 0.292 281 I C 0.601 176.721 176.117 0.004 0.000 0.991 281 I CA -0.808 60.508 61.300 0.025 0.000 1.227 281 I CB 0.782 38.789 38.000 0.011 0.000 1.366 281 I HN 0.282 nan 8.210 nan 0.000 0.466 282 K N 4.290 124.687 120.400 -0.005 0.000 2.159 282 K HA 0.805 5.116 4.320 -0.015 0.000 0.266 282 K C -0.850 175.683 176.600 -0.111 0.000 0.975 282 K CA -0.527 55.765 56.287 0.009 0.000 0.865 282 K CB 1.818 34.383 32.500 0.108 0.000 1.087 282 K HN 0.759 nan 8.250 nan 0.000 0.446 283 A N 3.656 126.418 122.820 -0.096 0.000 2.356 283 A HA 0.690 5.001 4.320 -0.015 0.000 0.310 283 A C -1.627 175.883 177.584 -0.123 0.000 1.075 283 A CA -0.645 51.256 52.037 -0.226 0.000 0.746 283 A CB 0.468 19.393 19.000 -0.125 0.000 1.221 283 A HN 0.774 nan 8.150 nan 0.000 0.443 284 Y N -1.377 118.920 120.300 -0.005 0.000 2.725 284 Y HA 0.716 5.257 4.550 -0.016 0.000 0.333 284 Y C -0.328 175.570 175.900 -0.005 0.000 1.242 284 Y CA -1.169 56.927 58.100 -0.006 0.000 1.059 284 Y CB 1.174 39.630 38.460 -0.006 0.000 1.306 284 Y HN 0.328 nan 8.280 nan 0.000 0.454 285 S N 1.395 117.253 115.700 0.264 0.000 2.505 285 S HA 0.360 4.821 4.470 -0.015 0.000 0.280 285 S C -0.362 174.336 174.600 0.164 0.000 1.197 285 S CA -0.910 57.388 58.200 0.162 0.000 1.138 285 S CB 0.504 63.752 63.200 0.080 0.000 1.010 285 S HN 0.560 nan 8.310 nan 0.000 0.480 286 K N 0.000 120.530 120.400 0.216 0.000 2.780 286 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 286 K CA 0.000 56.361 56.287 0.124 0.000 0.838 286 K CB 0.000 32.597 32.500 0.161 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543