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 1qk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASERRRLYP PSAEYPDLRK HNNCMASHLT PAVYARLCDK TTPTGWTLDQ DATA SEQUENCE CIQTGVDNPG HPFIKTVGMV AGDEETYEVF ADLFDPVIQE RHNGYDPRTM DATA SEQUENCE KHTTDLDASK IRSGYFDERY VLSSRVRTGR SIRGLSLPPA CTRAERREVE DATA SEQUENCE RVVVDALSGL KGDLAGRYYR LSEMTEAEQQ QLIDDHFLFD KPVSPLLTAA DATA SEQUENCE GMARDWPDAR GIWHNNEKSF LIWVNEEDHT RVISMEKGGN MKRVFERFCR DATA SEQUENCE GLKEVERLIQ ERGWEFMWNE RLGYILTCPS NLGTGLRAGV HIKLPLLSKD DATA SEQUENCE SRFPKILENL RLQKRGTGGV DTAATGGVFD ISNLDRLGKS EVELVQLVID DATA SEQUENCE GVNYLIDCER RLERGQDIRI PTPVIHTKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.005 19.000 0.007 0.000 0.831 2 A N 0.592 123.416 122.820 0.008 0.000 2.280 2 A HA 0.705 5.025 4.320 -0.000 0.000 0.320 2 A C 0.343 177.930 177.584 0.005 0.000 1.366 2 A CA 0.188 52.229 52.037 0.008 0.000 0.938 2 A CB 0.321 19.327 19.000 0.011 0.000 1.157 2 A HN 1.090 nan 8.150 nan 0.000 0.536 3 S N 1.275 116.976 115.700 0.002 0.000 2.537 3 S HA 0.231 4.701 4.470 -0.000 0.000 0.275 3 S C 1.109 175.708 174.600 -0.001 0.000 1.272 3 S CA -0.039 58.160 58.200 -0.001 0.000 1.050 3 S CB 0.558 63.756 63.200 -0.004 0.000 0.961 3 S HN 0.758 nan 8.310 nan 0.000 0.496 4 E N 3.539 123.739 120.200 -0.000 0.000 2.502 4 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 4 E C 1.533 178.131 176.600 -0.003 0.000 1.062 4 E CA 0.186 56.587 56.400 0.000 0.000 0.867 4 E CB 0.079 29.780 29.700 0.002 0.000 0.888 4 E HN 0.581 nan 8.360 nan 0.000 0.510 5 R N 0.698 121.195 120.500 -0.006 0.000 2.334 5 R HA 0.192 4.532 4.340 -0.000 0.000 0.212 5 R C 0.275 176.566 176.300 -0.014 0.000 0.897 5 R CA -0.205 55.889 56.100 -0.008 0.000 1.056 5 R CB 0.418 30.714 30.300 -0.007 0.000 1.046 5 R HN -0.018 nan 8.270 nan 0.000 0.513 6 R N 0.764 121.254 120.500 -0.017 0.000 2.459 6 R HA 0.245 4.585 4.340 -0.000 0.000 0.281 6 R C -0.329 175.952 176.300 -0.033 0.000 1.050 6 R CA -0.545 55.538 56.100 -0.028 0.000 1.055 6 R CB 0.822 31.105 30.300 -0.028 0.000 1.045 6 R HN -0.093 nan 8.270 nan 0.000 0.495 7 R N 2.341 122.809 120.500 -0.053 0.000 2.357 7 R HA 0.253 4.593 4.340 -0.000 0.000 0.296 7 R C -0.051 176.202 176.300 -0.078 0.000 1.052 7 R CA -0.443 55.621 56.100 -0.059 0.000 0.988 7 R CB 0.561 30.819 30.300 -0.071 0.000 1.025 7 R HN 0.446 nan 8.270 nan 0.000 0.469 8 L N 2.834 124.037 121.223 -0.033 0.000 2.395 8 L HA 0.242 4.582 4.340 -0.000 0.000 0.269 8 L C 0.087 176.964 176.870 0.011 0.000 1.133 8 L CA -0.711 54.132 54.840 0.005 0.000 0.812 8 L CB 0.260 42.349 42.059 0.050 0.000 1.125 8 L HN 0.388 nan 8.230 nan 0.000 0.452 9 Y N 3.373 123.688 120.300 0.024 0.000 2.717 9 Y HA -0.016 4.534 4.550 -0.000 0.000 0.330 9 Y C -1.466 174.457 175.900 0.038 0.000 1.217 9 Y CA -1.014 57.103 58.100 0.029 0.000 1.506 9 Y CB -0.225 38.255 38.460 0.033 0.000 1.268 9 Y HN 0.354 nan 8.280 nan 0.000 0.561 10 P HA 0.041 nan 4.420 nan 0.000 0.272 10 P C -2.294 175.104 177.300 0.165 0.000 1.230 10 P CA -1.324 61.857 63.100 0.135 0.000 0.788 10 P CB 0.762 32.517 31.700 0.092 0.000 0.949 11 P HA -0.179 nan 4.420 nan 0.000 0.216 11 P C 1.727 179.187 177.300 0.265 0.000 1.157 11 P CA 1.892 65.137 63.100 0.241 0.000 0.880 11 P CB -0.301 31.522 31.700 0.204 0.000 0.791 12 S N -0.854 114.929 115.700 0.139 0.000 2.440 12 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 12 S C 1.953 176.593 174.600 0.066 0.000 1.010 12 S CA 1.183 59.414 58.200 0.051 0.000 0.972 12 S CB -0.923 62.262 63.200 -0.024 0.000 0.774 12 S HN 0.182 nan 8.310 nan 0.000 0.501 13 A N 1.154 124.032 122.820 0.096 0.000 2.067 13 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 13 A C 1.886 179.467 177.584 -0.006 0.000 1.158 13 A CA 0.914 52.990 52.037 0.065 0.000 0.661 13 A CB -0.114 18.979 19.000 0.156 0.000 0.801 13 A HN 0.331 nan 8.150 nan 0.000 0.452 14 E N -1.724 118.503 120.200 0.045 0.000 2.472 14 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 14 E C -0.550 175.977 176.600 -0.122 0.000 1.033 14 E CA -0.374 56.028 56.400 0.005 0.000 0.886 14 E CB -0.103 29.683 29.700 0.144 0.000 0.944 14 E HN 0.639 nan 8.360 nan 0.000 0.492 15 Y N 4.267 124.354 120.300 -0.355 0.000 2.810 15 Y HA -0.021 4.529 4.550 -0.000 0.000 0.332 15 Y C -1.765 173.887 175.900 -0.413 0.000 1.243 15 Y CA -1.668 56.050 58.100 -0.636 0.000 1.537 15 Y CB 0.338 38.537 38.460 -0.436 0.000 1.265 15 Y HN -0.030 nan 8.280 nan 0.000 0.572 16 P HA 0.042 nan 4.420 nan 0.000 0.274 16 P C -1.133 175.882 177.300 -0.476 0.000 1.231 16 P CA -0.372 62.386 63.100 -0.569 0.000 0.790 16 P CB 0.938 32.289 31.700 -0.581 0.000 0.951 17 D N 2.136 122.370 120.400 -0.277 0.000 2.393 17 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 17 D C 0.299 176.457 176.300 -0.236 0.000 1.192 17 D CA -0.152 53.748 54.000 -0.167 0.000 0.882 17 D CB -0.264 40.492 40.800 -0.074 0.000 1.038 17 D HN 0.234 nan 8.370 nan 0.000 0.499 18 L N 3.765 124.824 121.223 -0.273 0.000 2.872 18 L HA 0.304 4.644 4.340 -0.000 0.000 0.245 18 L C 2.060 178.926 176.870 -0.007 0.000 1.211 18 L CA -0.351 54.271 54.840 -0.362 0.000 1.013 18 L CB 0.185 41.975 42.059 -0.449 0.000 1.326 18 L HN 0.158 nan 8.230 nan 0.000 0.525 19 R N 0.795 121.318 120.500 0.038 0.000 2.127 19 R HA -0.116 4.223 4.340 -0.000 0.000 0.238 19 R C 1.270 177.618 176.300 0.081 0.000 1.134 19 R CA 1.186 57.318 56.100 0.053 0.000 0.975 19 R CB -0.020 30.299 30.300 0.031 0.000 0.865 19 R HN 0.313 nan 8.270 nan 0.000 0.447 20 K N -0.444 120.040 120.400 0.140 0.000 2.399 20 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 20 K C -0.496 176.112 176.600 0.012 0.000 1.023 20 K CA -0.149 56.170 56.287 0.053 0.000 1.127 20 K CB 0.536 33.031 32.500 -0.009 0.000 0.856 20 K HN 0.156 nan 8.250 nan 0.000 0.514 21 H N 0.399 119.447 119.070 -0.037 0.000 2.505 21 H HA 0.195 4.751 4.556 -0.000 0.000 0.355 21 H C -0.261 175.051 175.328 -0.027 0.000 1.179 21 H CA -0.232 55.794 56.048 -0.037 0.000 1.343 21 H CB 0.789 30.520 29.762 -0.052 0.000 1.501 21 H HN -0.094 nan 8.280 nan 0.000 0.569 22 N N 1.683 120.422 118.700 0.065 0.000 2.722 22 N HA 0.112 4.852 4.740 -0.000 0.000 0.242 22 N C -1.931 173.605 175.510 0.042 0.000 1.398 22 N CA -0.655 52.420 53.050 0.040 0.000 0.755 22 N CB -0.034 38.465 38.487 0.020 0.000 1.268 22 N HN 0.779 nan 8.380 nan 0.000 0.522 23 N N -0.627 118.104 118.700 0.051 0.000 2.708 23 N HA 0.286 5.026 4.740 -0.000 0.000 0.257 23 N C 0.205 175.740 175.510 0.042 0.000 1.373 23 N CA -0.740 52.337 53.050 0.045 0.000 0.843 23 N CB 0.451 38.970 38.487 0.054 0.000 1.503 23 N HN -0.008 nan 8.380 nan 0.000 0.504 24 C N -0.447 118.887 119.300 0.056 0.000 2.401 24 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 24 C C 2.592 177.661 174.990 0.133 0.000 1.233 24 C CA 0.743 59.829 59.018 0.113 0.000 1.753 24 C CB -1.049 26.756 27.740 0.109 0.000 2.029 24 C HN 0.773 nan 8.230 nan 0.000 0.478 25 M N 1.671 121.297 119.600 0.043 0.000 2.080 25 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 25 M C 2.364 178.660 176.300 -0.008 0.000 1.068 25 M CA 2.578 57.874 55.300 -0.006 0.000 1.109 25 M CB -1.029 31.532 32.600 -0.065 0.000 1.342 25 M HN 0.357 nan 8.290 nan 0.000 0.405 26 A N -0.764 122.039 122.820 -0.028 0.000 1.972 26 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 26 A C 2.159 179.706 177.584 -0.061 0.000 1.169 26 A CA 2.001 54.001 52.037 -0.062 0.000 0.635 26 A CB -0.840 18.140 19.000 -0.034 0.000 0.810 26 A HN 0.645 nan 8.150 nan 0.000 0.446 27 S N -1.100 114.547 115.700 -0.089 0.000 2.515 27 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 27 S C 1.302 175.626 174.600 -0.459 0.000 0.987 27 S CA 0.772 58.818 58.200 -0.257 0.000 0.936 27 S CB -0.277 62.721 63.200 -0.336 0.000 0.766 27 S HN 0.762 nan 8.310 nan 0.000 0.528 28 H N -1.049 118.024 119.070 0.006 0.000 3.170 28 H HA 0.312 4.867 4.556 -0.000 0.000 0.264 28 H C -0.057 175.291 175.328 0.035 0.000 1.113 28 H CA -0.414 55.645 56.048 0.019 0.000 1.194 28 H CB 0.196 29.965 29.762 0.012 0.000 1.553 28 H HN 0.224 nan 8.280 nan 0.000 0.538 29 L N 3.266 124.553 121.223 0.108 0.000 2.380 29 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 29 L C 0.539 177.520 176.870 0.184 0.000 1.138 29 L CA 0.283 55.201 54.840 0.129 0.000 0.832 29 L CB 0.815 42.901 42.059 0.044 0.000 1.124 29 L HN 0.200 nan 8.230 nan 0.000 0.454 30 T N 1.358 116.049 114.554 0.228 0.000 2.883 30 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 30 T C -2.260 172.531 174.700 0.151 0.000 1.117 30 T CA -1.612 60.590 62.100 0.169 0.000 1.006 30 T CB 1.592 70.512 68.868 0.088 0.000 1.191 30 T HN 0.329 nan 8.240 nan 0.000 0.508 31 P HA -0.029 nan 4.420 nan 0.000 0.216 31 P C 1.676 178.984 177.300 0.013 0.000 1.150 31 P CA 1.660 64.612 63.100 -0.248 0.000 0.837 31 P CB -0.229 31.253 31.700 -0.363 0.000 0.786 32 A N -0.741 122.093 122.820 0.023 0.000 1.902 32 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 32 A C 2.323 179.962 177.584 0.091 0.000 1.181 32 A CA 1.859 53.925 52.037 0.049 0.000 0.623 32 A CB -1.662 17.360 19.000 0.035 0.000 0.818 32 A HN 0.033 nan 8.150 nan 0.000 0.443 33 V N -1.662 118.328 119.914 0.126 0.000 2.358 33 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 33 V C 2.323 178.516 176.094 0.164 0.000 1.047 33 V CA 1.974 64.358 62.300 0.139 0.000 1.035 33 V CB -0.989 30.924 31.823 0.151 0.000 0.658 33 V HN 0.684 nan 8.190 nan 0.000 0.452 34 Y N 1.392 121.766 120.300 0.124 0.000 2.145 34 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 34 Y C 2.418 178.378 175.900 0.101 0.000 1.145 34 Y CA 1.675 59.858 58.100 0.139 0.000 1.148 34 Y CB -0.506 38.127 38.460 0.289 0.000 0.981 34 Y HN 0.161 nan 8.280 nan 0.000 0.507 35 A N 0.121 123.036 122.820 0.158 0.000 1.930 35 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 35 A C 2.313 179.901 177.584 0.008 0.000 1.175 35 A CA 1.717 53.796 52.037 0.069 0.000 0.627 35 A CB -0.746 18.305 19.000 0.086 0.000 0.815 35 A HN 0.530 nan 8.150 nan 0.000 0.443 36 R N -0.510 120.006 120.500 0.028 0.000 2.115 36 R HA 0.039 4.379 4.340 -0.000 0.000 0.230 36 R C 1.401 177.714 176.300 0.022 0.000 1.111 36 R CA 1.396 57.512 56.100 0.027 0.000 0.976 36 R CB -0.216 30.112 30.300 0.046 0.000 0.870 36 R HN 0.517 nan 8.270 nan 0.000 0.445 37 L N -0.067 121.164 121.223 0.013 0.000 2.590 37 L HA 0.069 4.409 4.340 -0.000 0.000 0.227 37 L C 2.395 179.269 176.870 0.007 0.000 1.099 37 L CA -0.100 54.786 54.840 0.077 0.000 0.872 37 L CB 0.116 42.302 42.059 0.211 0.000 1.088 37 L HN 0.385 nan 8.230 nan 0.000 0.479 38 C N -1.710 117.461 119.300 -0.215 0.000 2.422 38 C HA -0.087 4.372 4.460 -0.000 0.000 0.286 38 C C 1.801 176.733 174.990 -0.097 0.000 1.412 38 C CA 0.273 59.110 59.018 -0.302 0.000 1.786 38 C CB -0.687 26.737 27.740 -0.526 0.000 1.835 38 C HN 0.452 nan 8.230 nan 0.000 0.533 39 D N 0.552 120.936 120.400 -0.028 0.000 2.355 39 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 39 D C 0.774 177.097 176.300 0.038 0.000 1.010 39 D CA 0.435 54.439 54.000 0.007 0.000 0.875 39 D CB 0.034 40.837 40.800 0.005 0.000 0.966 39 D HN 0.644 nan 8.370 nan 0.000 0.512 40 K N 0.309 120.751 120.400 0.071 0.000 2.219 40 K HA 0.305 4.625 4.320 -0.000 0.000 0.258 40 K C 0.165 176.841 176.600 0.127 0.000 1.008 40 K CA 0.330 56.645 56.287 0.047 0.000 0.928 40 K CB 1.126 33.597 32.500 -0.049 0.000 0.983 40 K HN -0.189 nan 8.250 nan 0.000 0.484 41 T N 0.345 114.926 114.554 0.044 0.000 2.894 41 T HA 0.253 4.603 4.350 -0.000 0.000 0.309 41 T C -0.963 173.767 174.700 0.051 0.000 1.208 41 T CA -0.748 61.427 62.100 0.125 0.000 1.016 41 T CB 1.429 70.354 68.868 0.097 0.000 1.192 41 T HN 0.744 nan 8.240 nan 0.000 0.491 42 T N 1.227 115.871 114.554 0.149 0.000 2.881 42 T HA 0.468 4.818 4.350 -0.000 0.000 0.278 42 T C -1.827 172.927 174.700 0.090 0.000 0.982 42 T CA -1.576 60.581 62.100 0.095 0.000 0.989 42 T CB 0.737 69.713 68.868 0.180 0.000 1.058 42 T HN 0.249 nan 8.240 nan 0.000 0.529 43 P HA -0.066 nan 4.420 nan 0.000 0.217 43 P C 1.323 178.668 177.300 0.075 0.000 1.148 43 P CA 1.238 64.370 63.100 0.054 0.000 0.828 43 P CB -0.216 31.507 31.700 0.038 0.000 0.783 44 T N -5.788 108.826 114.554 0.100 0.000 3.163 44 T HA 0.425 4.774 4.350 -0.000 0.000 0.252 44 T C 1.358 176.153 174.700 0.158 0.000 1.056 44 T CA 0.239 62.407 62.100 0.112 0.000 0.947 44 T CB -0.610 68.317 68.868 0.099 0.000 1.016 44 T HN 0.232 nan 8.240 nan 0.000 0.554 45 G N 0.789 109.693 108.800 0.174 0.000 2.157 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 45 G C -0.031 175.035 174.900 0.277 0.000 0.979 45 G CA -0.220 44.993 45.100 0.190 0.000 0.650 45 G HN 0.667 nan 8.290 nan 0.000 0.529 46 W N 2.624 123.988 121.300 0.107 0.000 2.216 46 W HA 0.471 5.131 4.660 -0.000 0.000 0.326 46 W C 0.847 177.488 176.519 0.205 0.000 1.319 46 W CA 0.862 58.284 57.345 0.128 0.000 1.213 46 W CB 0.910 30.451 29.460 0.135 0.000 1.171 46 W HN 0.422 nan 8.180 nan 0.000 0.557 47 T N 2.458 116.805 114.554 -0.346 0.000 2.927 47 T HA 0.228 4.578 4.350 -0.000 0.000 0.286 47 T C 0.542 174.793 174.700 -0.749 0.000 1.040 47 T CA -0.899 61.032 62.100 -0.283 0.000 1.010 47 T CB 1.749 70.475 68.868 -0.238 0.000 1.177 47 T HN 0.423 nan 8.240 nan 0.000 0.546 48 L N 0.612 121.395 121.223 -0.732 0.000 2.017 48 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 48 L C 1.998 178.556 176.870 -0.519 0.000 1.073 48 L CA 2.033 56.353 54.840 -0.866 0.000 0.745 48 L CB -1.066 40.657 42.059 -0.559 0.000 0.894 48 L HN 0.731 nan 8.230 nan 0.000 0.432 49 D N -0.669 119.511 120.400 -0.366 0.000 2.149 49 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 49 D C 2.195 178.284 176.300 -0.351 0.000 0.990 49 D CA 1.347 55.198 54.000 -0.248 0.000 0.839 49 D CB -0.046 40.657 40.800 -0.160 0.000 0.948 49 D HN 0.565 nan 8.370 nan 0.000 0.460 50 Q N -0.486 118.957 119.800 -0.595 0.000 2.167 50 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 50 Q C 2.422 178.090 176.000 -0.554 0.000 0.970 50 Q CA 0.694 56.021 55.803 -0.794 0.000 0.855 50 Q CB 0.007 27.765 28.738 -1.633 0.000 0.911 50 Q HN 0.310 nan 8.270 nan 0.000 0.438 51 C N 0.711 119.719 119.300 -0.487 0.000 2.432 51 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 51 C C 2.466 177.429 174.990 -0.044 0.000 1.249 51 C CA 0.790 59.792 59.018 -0.028 0.000 1.725 51 C CB -0.821 26.869 27.740 -0.082 0.000 2.028 51 C HN 0.633 nan 8.230 nan 0.000 0.477 52 I N -0.433 120.045 120.570 -0.154 0.000 3.684 52 I HA 0.036 4.206 4.170 -0.000 0.000 0.304 52 I C 2.224 178.288 176.117 -0.089 0.000 1.278 52 I CA 0.747 61.974 61.300 -0.122 0.000 1.272 52 I CB -0.667 37.244 38.000 -0.149 0.000 1.029 52 I HN 0.182 nan 8.210 nan 0.000 0.458 53 Q N 1.816 121.564 119.800 -0.087 0.000 2.096 53 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 53 Q C 2.321 178.310 176.000 -0.019 0.000 0.993 53 Q CA 3.097 58.863 55.803 -0.061 0.000 0.862 53 Q CB -0.785 27.919 28.738 -0.056 0.000 0.915 53 Q HN 0.557 nan 8.270 nan 0.000 0.416 54 T N -1.472 113.090 114.554 0.012 0.000 2.788 54 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 54 T C 1.549 176.265 174.700 0.027 0.000 1.044 54 T CA 1.544 63.661 62.100 0.029 0.000 1.139 54 T CB -0.654 68.245 68.868 0.051 0.000 0.867 54 T HN 0.550 nan 8.240 nan 0.000 0.454 55 G N 0.095 108.902 108.800 0.013 0.000 2.443 55 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 55 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 55 G C 1.633 176.576 174.900 0.072 0.000 1.131 55 G CA 0.911 46.029 45.100 0.030 0.000 0.775 55 G HN 0.507 nan 8.290 nan 0.000 0.547 56 V N 1.131 121.046 119.914 0.003 0.000 2.407 56 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 56 V C 2.352 178.543 176.094 0.162 0.000 1.041 56 V CA 1.854 64.155 62.300 0.002 0.000 1.040 56 V CB -0.266 31.491 31.823 -0.110 0.000 0.671 56 V HN 0.206 nan 8.190 nan 0.000 0.455 57 D N 0.243 120.682 120.400 0.065 0.000 2.219 57 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 57 D C 0.675 176.988 176.300 0.022 0.000 0.970 57 D CA 0.835 54.859 54.000 0.040 0.000 0.851 57 D CB -0.150 40.658 40.800 0.013 0.000 0.943 57 D HN 0.405 nan 8.370 nan 0.000 0.488 58 N N 0.634 119.352 118.700 0.029 0.000 2.696 58 N HA 0.154 4.894 4.740 -0.000 0.000 0.246 58 N C -2.071 173.395 175.510 -0.075 0.000 1.057 58 N CA -1.101 51.934 53.050 -0.025 0.000 0.867 58 N CB 2.178 40.664 38.487 -0.002 0.000 1.141 58 N HN -0.091 nan 8.380 nan 0.000 0.517 59 P HA -0.086 nan 4.420 nan 0.000 0.216 59 P C 0.779 177.953 177.300 -0.210 0.000 1.150 59 P CA 1.204 63.961 63.100 -0.572 0.000 0.843 59 P CB 0.341 31.654 31.700 -0.645 0.000 0.787 60 G N -1.829 106.902 108.800 -0.116 0.000 2.549 60 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.404 60 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.404 60 G C -1.457 173.450 174.900 0.012 0.000 1.292 60 G CA -0.533 44.553 45.100 -0.024 0.000 0.935 60 G HN 0.461 nan 8.290 nan 0.000 0.512 61 H N 0.583 119.611 119.070 -0.069 0.000 2.538 61 H HA 0.541 5.097 4.556 -0.000 0.000 0.353 61 H C -1.606 173.679 175.328 -0.071 0.000 1.109 61 H CA -2.085 53.902 56.048 -0.102 0.000 1.192 61 H CB 2.442 32.157 29.762 -0.078 0.000 1.555 61 H HN 0.187 nan 8.280 nan 0.000 0.518 62 P HA -0.180 nan 4.420 nan 0.000 0.218 62 P C 0.598 177.949 177.300 0.085 0.000 1.146 62 P CA 1.035 64.158 63.100 0.040 0.000 0.813 62 P CB 0.131 31.831 31.700 0.000 0.000 0.778 63 F N 0.035 119.745 119.950 -0.401 0.000 2.049 63 F HA 0.052 4.579 4.527 -0.000 0.000 0.288 63 F C 1.621 177.239 175.800 -0.302 0.000 1.141 63 F CA -0.184 57.546 58.000 -0.450 0.000 1.165 63 F CB -1.433 37.120 39.000 -0.745 0.000 1.012 63 F HN -0.189 nan 8.300 nan 0.000 0.475 64 I N 0.504 121.004 120.570 -0.115 0.000 2.325 64 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 64 I C -0.161 175.962 176.117 0.011 0.000 1.019 64 I CA -0.560 60.726 61.300 -0.022 0.000 1.302 64 I CB 0.660 38.668 38.000 0.013 0.000 1.401 64 I HN 0.103 nan 8.210 nan 0.000 0.485 65 K N 5.620 126.027 120.400 0.012 0.000 2.201 65 K HA 0.407 4.727 4.320 -0.000 0.000 0.278 65 K C 0.146 176.760 176.600 0.023 0.000 1.027 65 K CA -0.324 55.976 56.287 0.021 0.000 0.909 65 K CB 1.024 33.534 32.500 0.016 0.000 1.062 65 K HN 0.904 nan 8.250 nan 0.000 0.465 66 T N -0.807 113.765 114.554 0.031 0.000 2.923 66 T HA 0.203 4.553 4.350 -0.000 0.000 0.281 66 T C 1.291 176.010 174.700 0.032 0.000 0.995 66 T CA -1.018 61.101 62.100 0.032 0.000 0.985 66 T CB 1.401 70.291 68.868 0.037 0.000 1.114 66 T HN 0.214 nan 8.240 nan 0.000 0.548 67 V N 0.755 120.689 119.914 0.034 0.000 2.323 67 V HA 0.219 4.339 4.120 -0.000 0.000 0.244 67 V C 2.417 178.526 176.094 0.025 0.000 1.041 67 V CA 1.834 64.156 62.300 0.035 0.000 1.025 67 V CB -1.644 30.210 31.823 0.052 0.000 0.656 67 V HN 1.431 nan 8.190 nan 0.000 0.451 68 G N 0.502 109.319 108.800 0.029 0.000 2.141 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 68 G C 0.062 174.956 174.900 -0.010 0.000 0.982 68 G CA 0.459 45.569 45.100 0.017 0.000 0.662 68 G HN 0.767 nan 8.290 nan 0.000 0.527 69 M N -1.794 117.806 119.600 -0.001 0.000 2.562 69 M HA 0.737 5.217 4.480 -0.000 0.000 0.281 69 M C -0.621 175.739 176.300 0.100 0.000 1.195 69 M CA -0.934 54.359 55.300 -0.011 0.000 0.888 69 M CB 2.277 34.764 32.600 -0.187 0.000 1.731 69 M HN 0.960 nan 8.290 nan 0.000 0.493 70 V N -0.795 119.236 119.914 0.196 0.000 3.102 70 V HA 1.062 5.182 4.120 -0.000 0.000 0.312 70 V C -0.469 175.837 176.094 0.353 0.000 1.135 70 V CA -0.411 62.044 62.300 0.257 0.000 1.022 70 V CB 1.448 33.389 31.823 0.197 0.000 1.056 70 V HN 1.241 nan 8.190 nan 0.000 0.436 71 A N 1.006 123.910 122.820 0.141 0.000 2.306 71 A HA 0.786 5.106 4.320 -0.000 0.000 0.314 71 A C 1.028 178.401 177.584 -0.351 0.000 1.164 71 A CA 0.028 51.989 52.037 -0.127 0.000 0.822 71 A CB 1.164 19.876 19.000 -0.481 0.000 1.130 71 A HN 1.775 nan 8.150 nan 0.000 0.496 72 G N 0.436 108.716 108.800 -0.866 0.000 2.662 72 G HA2 0.387 4.347 3.960 -0.000 0.000 0.212 72 G HA3 0.387 4.347 3.960 -0.000 0.000 0.212 72 G C -0.006 174.449 174.900 -0.742 0.000 1.141 72 G CA 0.930 45.062 45.100 -1.614 0.000 0.797 72 G HN 0.917 nan 8.290 nan 0.000 0.531 73 D N -2.946 117.196 120.400 -0.429 0.000 2.738 73 D HA 0.111 4.751 4.640 -0.000 0.000 0.308 73 D C 0.634 176.890 176.300 -0.074 0.000 1.311 73 D CA -0.629 53.262 54.000 -0.182 0.000 0.799 73 D CB 0.551 41.286 40.800 -0.108 0.000 1.332 73 D HN -0.091 nan 8.370 nan 0.000 0.441 74 E N -0.614 119.591 120.200 0.008 0.000 2.110 74 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 74 E C 0.919 177.554 176.600 0.059 0.000 0.988 74 E CA 1.385 57.825 56.400 0.067 0.000 0.804 74 E CB 0.092 29.835 29.700 0.071 0.000 0.745 74 E HN 0.444 nan 8.360 nan 0.000 0.458 75 E N -0.226 119.987 120.200 0.021 0.000 2.268 75 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 75 E C 1.883 178.466 176.600 -0.029 0.000 0.995 75 E CA 1.277 57.678 56.400 0.002 0.000 0.836 75 E CB -0.233 29.468 29.700 0.002 0.000 0.763 75 E HN 0.211 nan 8.360 nan 0.000 0.491 76 T N 0.175 114.705 114.554 -0.040 0.000 2.665 76 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 76 T C 1.188 175.721 174.700 -0.279 0.000 1.035 76 T CA 1.437 63.507 62.100 -0.050 0.000 1.151 76 T CB -0.493 68.277 68.868 -0.163 0.000 0.862 76 T HN 0.264 nan 8.240 nan 0.000 0.438 77 Y N 1.145 121.249 120.300 -0.326 0.000 2.403 77 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 77 Y C 2.516 178.320 175.900 -0.160 0.000 1.143 77 Y CA 0.878 58.743 58.100 -0.391 0.000 1.257 77 Y CB -0.141 38.133 38.460 -0.309 0.000 0.984 77 Y HN 0.352 nan 8.280 nan 0.000 0.550 78 E N -0.488 119.713 120.200 0.003 0.000 2.079 78 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 78 E C 2.175 178.729 176.600 -0.077 0.000 0.961 78 E CA 0.801 57.191 56.400 -0.016 0.000 0.823 78 E CB -0.021 29.663 29.700 -0.027 0.000 0.789 78 E HN 0.173 nan 8.360 nan 0.000 0.459 79 V N 0.829 120.626 119.914 -0.195 0.000 2.332 79 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 79 V C 1.351 177.138 176.094 -0.511 0.000 1.055 79 V CA 1.550 63.595 62.300 -0.425 0.000 1.038 79 V CB -0.434 30.974 31.823 -0.692 0.000 0.651 79 V HN 0.253 nan 8.190 nan 0.000 0.450 80 F N -0.204 119.803 119.950 0.095 0.000 2.750 80 F HA 0.550 5.077 4.527 -0.000 0.000 0.297 80 F C 1.711 177.681 175.800 0.283 0.000 1.138 80 F CA -0.092 58.028 58.000 0.199 0.000 1.346 80 F CB -0.860 38.337 39.000 0.329 0.000 0.965 80 F HN -0.001 nan 8.300 nan 0.000 0.514 81 A N -0.125 122.848 122.820 0.256 0.000 1.986 81 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 81 A C 2.022 179.744 177.584 0.230 0.000 1.171 81 A CA 2.067 54.251 52.037 0.245 0.000 0.640 81 A CB -0.477 18.600 19.000 0.128 0.000 0.811 81 A HN 0.246 nan 8.150 nan 0.000 0.451 82 D N -0.777 119.736 120.400 0.188 0.000 2.309 82 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 82 D C 1.643 178.029 176.300 0.143 0.000 0.968 82 D CA 0.673 54.759 54.000 0.143 0.000 0.882 82 D CB -0.022 40.850 40.800 0.121 0.000 0.918 82 D HN 0.477 nan 8.370 nan 0.000 0.503 83 L N -1.433 119.901 121.223 0.185 0.000 2.445 83 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 83 L C 1.764 178.647 176.870 0.021 0.000 1.053 83 L CA 0.228 55.116 54.840 0.080 0.000 0.841 83 L CB -0.054 42.017 42.059 0.020 0.000 1.074 83 L HN -0.115 nan 8.230 nan 0.000 0.479 84 F N 1.215 121.231 119.950 0.111 0.000 2.134 84 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 84 F C 2.264 178.127 175.800 0.105 0.000 1.097 84 F CA 1.619 59.696 58.000 0.128 0.000 1.264 84 F CB -0.280 38.841 39.000 0.201 0.000 1.001 84 F HN 0.176 nan 8.300 nan 0.000 0.479 85 D N 0.071 120.627 120.400 0.261 0.000 2.092 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 85 D C -0.387 175.937 176.300 0.041 0.000 0.994 85 D CA 1.530 55.621 54.000 0.151 0.000 0.828 85 D CB -1.922 38.943 40.800 0.108 0.000 0.963 85 D HN 0.175 nan 8.370 nan 0.000 0.450 86 P HA -0.088 nan 4.420 nan 0.000 0.216 86 P C 1.783 178.807 177.300 -0.460 0.000 1.150 86 P CA 0.659 63.588 63.100 -0.284 0.000 0.837 86 P CB 0.133 31.612 31.700 -0.368 0.000 0.786 87 V N -0.491 119.236 119.914 -0.312 0.000 2.307 87 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 87 V C 2.352 178.458 176.094 0.020 0.000 1.045 87 V CA 1.536 63.741 62.300 -0.158 0.000 1.024 87 V CB -1.001 30.774 31.823 -0.079 0.000 0.651 87 V HN 0.044 nan 8.190 nan 0.000 0.449 88 I N -0.309 120.339 120.570 0.129 0.000 2.208 88 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 88 I C 2.660 178.933 176.117 0.260 0.000 1.097 88 I CA 1.871 63.333 61.300 0.270 0.000 1.363 88 I CB -0.337 37.827 38.000 0.275 0.000 1.051 88 I HN 0.395 nan 8.210 nan 0.000 0.413 89 Q N 0.690 120.576 119.800 0.145 0.000 2.084 89 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 89 Q C 2.162 178.226 176.000 0.106 0.000 0.978 89 Q CA 1.889 57.771 55.803 0.131 0.000 0.844 89 Q CB -0.013 28.757 28.738 0.053 0.000 0.898 89 Q HN 0.486 nan 8.270 nan 0.000 0.426 90 E N -0.203 120.032 120.200 0.059 0.000 2.072 90 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 90 E C 2.072 178.695 176.600 0.039 0.000 0.985 90 E CA 0.900 57.348 56.400 0.079 0.000 0.801 90 E CB 0.001 29.796 29.700 0.158 0.000 0.750 90 E HN 0.067 nan 8.360 nan 0.000 0.452 91 R N 0.276 120.774 120.500 -0.003 0.000 2.096 91 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 91 R C 0.881 176.976 176.300 -0.342 0.000 1.127 91 R CA 1.523 57.523 56.100 -0.167 0.000 0.968 91 R CB -0.200 29.967 30.300 -0.222 0.000 0.861 91 R HN 0.294 nan 8.270 nan 0.000 0.440 92 H N 1.709 120.812 119.070 0.054 0.000 2.524 92 H HA 0.148 4.703 4.556 -0.000 0.000 0.297 92 H C -0.455 174.920 175.328 0.078 0.000 1.115 92 H CA -0.032 56.044 56.048 0.047 0.000 1.027 92 H CB -0.732 29.042 29.762 0.021 0.000 1.591 92 H HN 0.351 nan 8.280 nan 0.000 0.543 93 N N 1.121 119.878 118.700 0.096 0.000 2.834 93 N HA -0.270 4.470 4.740 -0.000 0.000 0.306 93 N C 1.061 176.637 175.510 0.110 0.000 1.120 93 N CA 1.224 54.325 53.050 0.084 0.000 0.783 93 N CB -0.779 37.738 38.487 0.049 0.000 0.997 93 N HN 0.737 nan 8.380 nan 0.000 0.590 94 G N 0.946 109.812 108.800 0.111 0.000 2.345 94 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 94 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 94 G C -0.100 174.858 174.900 0.098 0.000 1.058 94 G CA 0.113 45.265 45.100 0.087 0.000 0.632 94 G HN 0.732 nan 8.290 nan 0.000 0.508 95 Y N 3.121 123.449 120.300 0.047 0.000 2.802 95 Y HA 0.372 4.922 4.550 -0.000 0.000 0.333 95 Y C 0.211 176.118 175.900 0.012 0.000 1.244 95 Y CA 0.687 58.801 58.100 0.024 0.000 1.558 95 Y CB 0.512 38.989 38.460 0.028 0.000 1.233 95 Y HN 0.251 nan 8.280 nan 0.000 0.547 96 D N 9.239 129.355 120.400 -0.473 0.000 2.427 96 D HA 0.256 4.896 4.640 -0.000 0.000 0.226 96 D C -1.969 174.073 176.300 -0.429 0.000 1.076 96 D CA -2.545 51.280 54.000 -0.291 0.000 0.849 96 D CB 1.358 42.039 40.800 -0.198 0.000 1.052 96 D HN 0.308 nan 8.370 nan 0.000 0.515 97 P HA -0.090 nan 4.420 nan 0.000 0.231 97 P C 0.908 178.165 177.300 -0.073 0.000 1.158 97 P CA 0.496 63.572 63.100 -0.041 0.000 0.763 97 P CB 0.412 32.181 31.700 0.115 0.000 0.805 98 R N -0.331 120.117 120.500 -0.087 0.000 2.210 98 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 98 R C 1.815 178.066 176.300 -0.083 0.000 1.010 98 R CA 1.703 57.766 56.100 -0.061 0.000 1.008 98 R CB -0.099 30.180 30.300 -0.036 0.000 0.923 98 R HN 0.308 nan 8.270 nan 0.000 0.469 99 T N -3.963 110.509 114.554 -0.135 0.000 3.009 99 T HA 0.335 4.685 4.350 -0.000 0.000 0.267 99 T C 0.607 175.203 174.700 -0.173 0.000 0.942 99 T CA -0.316 61.709 62.100 -0.126 0.000 0.883 99 T CB 0.436 69.238 68.868 -0.110 0.000 1.192 99 T HN -0.154 nan 8.240 nan 0.000 0.524 100 M N 1.040 120.469 119.600 -0.284 0.000 2.705 100 M HA 0.606 5.086 4.480 -0.000 0.000 0.311 100 M C -0.760 175.449 176.300 -0.152 0.000 1.214 100 M CA -0.810 54.297 55.300 -0.323 0.000 0.920 100 M CB 2.288 34.489 32.600 -0.665 0.000 1.687 100 M HN -0.105 nan 8.290 nan 0.000 0.481 101 K N 0.034 120.426 120.400 -0.013 0.000 2.375 101 K HA 0.446 4.765 4.320 -0.000 0.000 0.249 101 K C -1.494 175.238 176.600 0.219 0.000 0.942 101 K CA -0.862 55.486 56.287 0.101 0.000 0.806 101 K CB 2.318 34.844 32.500 0.043 0.000 1.227 101 K HN 0.588 nan 8.250 nan 0.000 0.430 102 H N 0.306 119.426 119.070 0.083 0.000 2.458 102 H HA 0.265 4.821 4.556 -0.000 0.000 0.330 102 H C -1.052 174.315 175.328 0.065 0.000 1.111 102 H CA -0.147 55.917 56.048 0.027 0.000 1.245 102 H CB 1.460 31.139 29.762 -0.139 0.000 1.456 102 H HN 0.526 nan 8.280 nan 0.000 0.488 103 T N 3.302 117.537 114.554 -0.531 0.000 2.807 103 T HA 0.379 4.729 4.350 -0.000 0.000 0.279 103 T C -0.473 174.040 174.700 -0.311 0.000 0.993 103 T CA -0.758 61.200 62.100 -0.237 0.000 0.970 103 T CB 0.803 69.621 68.868 -0.083 0.000 0.950 103 T HN 0.632 nan 8.240 nan 0.000 0.441 104 T N 4.198 118.761 114.554 0.015 0.000 2.845 104 T HA 0.498 4.847 4.350 -0.000 0.000 0.288 104 T C -0.899 173.860 174.700 0.098 0.000 0.980 104 T CA -0.366 61.814 62.100 0.135 0.000 1.071 104 T CB 0.919 69.918 68.868 0.218 0.000 0.941 104 T HN 0.726 nan 8.240 nan 0.000 0.487 105 D N 2.859 123.346 120.400 0.145 0.000 2.375 105 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 105 D C -0.467 175.949 176.300 0.194 0.000 1.361 105 D CA -0.428 53.650 54.000 0.130 0.000 0.995 105 D CB 0.756 41.620 40.800 0.106 0.000 1.312 105 D HN 0.356 nan 8.370 nan 0.000 0.576 106 L N 2.577 123.884 121.223 0.140 0.000 3.094 106 L HA 0.278 4.617 4.340 -0.000 0.000 0.254 106 L C 0.278 177.158 176.870 0.017 0.000 1.298 106 L CA -0.256 54.647 54.840 0.105 0.000 1.050 106 L CB 0.418 42.508 42.059 0.052 0.000 1.420 106 L HN 0.192 nan 8.230 nan 0.000 0.548 107 D N 0.862 121.305 120.400 0.072 0.000 2.494 107 D HA 0.240 4.880 4.640 -0.000 0.000 0.217 107 D C 1.170 177.520 176.300 0.084 0.000 1.153 107 D CA -0.074 53.953 54.000 0.044 0.000 0.954 107 D CB 1.576 42.408 40.800 0.054 0.000 1.034 107 D HN 0.237 nan 8.370 nan 0.000 0.518 108 A N 2.583 125.398 122.820 -0.008 0.000 2.076 108 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 108 A C 2.109 179.764 177.584 0.118 0.000 1.160 108 A CA 1.617 53.692 52.037 0.063 0.000 0.653 108 A CB -0.435 18.482 19.000 -0.138 0.000 0.801 108 A HN 0.558 nan 8.150 nan 0.000 0.455 109 S N -0.137 115.601 115.700 0.063 0.000 2.507 109 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 109 S C 1.419 176.061 174.600 0.069 0.000 0.988 109 S CA 1.190 59.423 58.200 0.055 0.000 0.944 109 S CB -0.337 62.881 63.200 0.031 0.000 0.762 109 S HN 0.645 nan 8.310 nan 0.000 0.526 110 K N 0.531 120.987 120.400 0.093 0.000 2.487 110 K HA 0.221 4.541 4.320 -0.000 0.000 0.192 110 K C -0.165 176.486 176.600 0.086 0.000 1.027 110 K CA -0.007 56.330 56.287 0.084 0.000 1.054 110 K CB -0.017 32.536 32.500 0.089 0.000 0.824 110 K HN 0.394 nan 8.250 nan 0.000 0.510 111 I N 2.764 123.398 120.570 0.108 0.000 2.396 111 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 111 I C 0.278 176.424 176.117 0.048 0.000 1.056 111 I CA 0.069 61.419 61.300 0.082 0.000 1.365 111 I CB 0.564 38.637 38.000 0.121 0.000 1.407 111 I HN 0.012 nan 8.210 nan 0.000 0.509 112 R N 4.188 124.706 120.500 0.030 0.000 2.346 112 R HA 0.528 4.868 4.340 -0.000 0.000 0.311 112 R C 0.571 176.876 176.300 0.009 0.000 0.983 112 R CA -0.297 55.817 56.100 0.024 0.000 0.880 112 R CB 1.647 31.963 30.300 0.027 0.000 1.100 112 R HN 0.813 nan 8.270 nan 0.000 0.453 113 S N 1.261 116.967 115.700 0.010 0.000 3.613 113 S HA -0.195 4.275 4.470 -0.000 0.000 0.631 113 S C 0.753 175.322 174.600 -0.052 0.000 2.436 113 S CA 1.613 59.811 58.200 -0.003 0.000 3.105 113 S CB -1.333 61.868 63.200 0.001 0.000 0.305 113 S HN 1.450 nan 8.310 nan 0.000 1.433 114 G N -0.532 108.174 108.800 -0.157 0.000 2.154 114 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.186 114 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.186 114 G C -0.431 174.216 174.900 -0.422 0.000 1.000 114 G CA 0.603 45.508 45.100 -0.326 0.000 0.664 114 G HN 1.548 nan 8.290 nan 0.000 0.513 115 Y N 1.274 121.346 120.300 -0.381 0.000 2.447 115 Y HA 0.691 5.241 4.550 -0.000 0.000 0.325 115 Y C -0.148 175.649 175.900 -0.172 0.000 0.976 115 Y CA -2.508 55.440 58.100 -0.253 0.000 1.280 115 Y CB 0.045 38.450 38.460 -0.091 0.000 1.104 115 Y HN 0.058 nan 8.280 nan 0.000 0.486 116 F N 2.380 122.523 119.950 0.321 0.000 2.410 116 F HA 0.147 4.674 4.527 -0.000 0.000 0.334 116 F C 0.966 176.939 175.800 0.289 0.000 1.134 116 F CA -0.721 57.425 58.000 0.244 0.000 1.227 116 F CB 0.389 39.483 39.000 0.158 0.000 1.194 116 F HN 0.367 nan 8.300 nan 0.000 0.571 117 D N 1.854 122.520 120.400 0.444 0.000 2.349 117 D HA -0.043 4.597 4.640 -0.000 0.000 0.266 117 D C 0.599 177.098 176.300 0.331 0.000 1.293 117 D CA 0.299 54.501 54.000 0.336 0.000 0.926 117 D CB 0.258 41.279 40.800 0.368 0.000 1.090 117 D HN 0.614 nan 8.370 nan 0.000 0.502 118 E N 2.565 122.918 120.200 0.256 0.000 2.520 118 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 118 E C 1.490 178.142 176.600 0.085 0.000 1.122 118 E CA 0.059 56.576 56.400 0.196 0.000 0.896 118 E CB 0.254 30.070 29.700 0.193 0.000 0.891 118 E HN 0.381 nan 8.360 nan 0.000 0.533 119 R N -0.464 120.046 120.500 0.017 0.000 2.290 119 R HA -0.016 4.324 4.340 -0.000 0.000 0.197 119 R C 0.535 176.567 176.300 -0.447 0.000 0.913 119 R CA 0.597 56.555 56.100 -0.238 0.000 1.040 119 R CB 0.389 30.468 30.300 -0.369 0.000 0.992 119 R HN 0.206 nan 8.270 nan 0.000 0.500 120 Y N -1.249 119.088 120.300 0.061 0.000 2.652 120 Y HA 0.254 4.804 4.550 -0.000 0.000 0.275 120 Y C 0.443 176.373 175.900 0.050 0.000 1.133 120 Y CA -0.221 57.906 58.100 0.046 0.000 1.246 120 Y CB 0.895 39.374 38.460 0.032 0.000 1.334 120 Y HN -0.288 nan 8.280 nan 0.000 0.493 121 V N 2.986 123.031 119.914 0.218 0.000 2.348 121 V HA 0.091 4.211 4.120 -0.000 0.000 0.270 121 V C 0.769 176.953 176.094 0.149 0.000 1.037 121 V CA -0.063 62.332 62.300 0.158 0.000 0.872 121 V CB 0.967 32.886 31.823 0.160 0.000 1.002 121 V HN 0.334 nan 8.190 nan 0.000 0.464 122 L N 3.493 124.798 121.223 0.137 0.000 2.162 122 L HA 0.122 4.461 4.340 -0.000 0.000 0.205 122 L C 0.945 177.883 176.870 0.113 0.000 1.086 122 L CA 0.819 55.733 54.840 0.122 0.000 0.778 122 L CB -0.065 42.074 42.059 0.133 0.000 0.928 122 L HN 0.805 nan 8.230 nan 0.000 0.446 123 S N -2.241 113.524 115.700 0.108 0.000 2.570 123 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 123 S C -0.761 173.860 174.600 0.034 0.000 1.149 123 S CA -0.810 57.418 58.200 0.047 0.000 0.837 123 S CB 2.317 65.500 63.200 -0.028 0.000 1.124 123 S HN -0.056 nan 8.310 nan 0.000 0.465 124 S N 0.783 116.503 115.700 0.034 0.000 2.521 124 S HA 0.884 5.354 4.470 -0.000 0.000 0.295 124 S C -0.683 173.923 174.600 0.009 0.000 1.098 124 S CA -1.019 57.212 58.200 0.053 0.000 0.999 124 S CB 1.486 64.754 63.200 0.114 0.000 1.034 124 S HN 0.958 nan 8.310 nan 0.000 0.483 125 R N -0.122 120.371 120.500 -0.011 0.000 2.680 125 R HA 0.801 5.141 4.340 -0.000 0.000 0.269 125 R C -2.277 173.986 176.300 -0.063 0.000 1.026 125 R CA -0.828 55.256 56.100 -0.027 0.000 0.889 125 R CB 0.954 31.222 30.300 -0.054 0.000 1.241 125 R HN 0.362 nan 8.270 nan 0.000 0.463 126 V N 2.585 122.445 119.914 -0.091 0.000 2.577 126 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 126 V C -0.533 175.447 176.094 -0.192 0.000 1.042 126 V CA -0.737 61.412 62.300 -0.253 0.000 0.872 126 V CB 1.605 33.113 31.823 -0.524 0.000 0.998 126 V HN 0.777 nan 8.190 nan 0.000 0.423 127 R N 2.626 123.045 120.500 -0.136 0.000 2.807 127 R HA 0.855 5.195 4.340 -0.000 0.000 0.276 127 R C -1.096 175.262 176.300 0.097 0.000 0.979 127 R CA -0.118 55.988 56.100 0.011 0.000 0.928 127 R CB 2.543 32.811 30.300 -0.052 0.000 1.191 127 R HN 0.774 nan 8.270 nan 0.000 0.471 128 T N 0.283 114.935 114.554 0.164 0.000 2.711 128 T HA 0.664 5.014 4.350 -0.000 0.000 0.302 128 T C -1.389 173.303 174.700 -0.013 0.000 1.373 128 T CA -0.184 61.986 62.100 0.117 0.000 1.000 128 T CB 1.543 70.562 68.868 0.252 0.000 1.483 128 T HN 0.774 nan 8.240 nan 0.000 0.499 129 G N 1.033 109.787 108.800 -0.076 0.000 2.619 129 G HA2 0.748 4.708 3.960 -0.000 0.000 0.296 129 G HA3 0.748 4.708 3.960 -0.000 0.000 0.296 129 G C -1.787 172.958 174.900 -0.258 0.000 1.334 129 G CA -0.611 44.412 45.100 -0.129 0.000 0.934 129 G HN 0.587 nan 8.290 nan 0.000 0.476 130 R N -0.155 120.172 120.500 -0.287 0.000 2.651 130 R HA 0.657 4.997 4.340 -0.000 0.000 0.278 130 R C -1.109 175.095 176.300 -0.160 0.000 1.010 130 R CA -0.728 55.103 56.100 -0.448 0.000 0.896 130 R CB 2.045 31.760 30.300 -0.974 0.000 1.211 130 R HN 0.521 nan 8.270 nan 0.000 0.456 131 S N 2.305 117.977 115.700 -0.046 0.000 2.503 131 S HA 0.543 5.012 4.470 -0.000 0.000 0.301 131 S C 0.131 174.966 174.600 0.391 0.000 1.087 131 S CA -0.788 57.490 58.200 0.130 0.000 1.042 131 S CB 1.359 64.522 63.200 -0.061 0.000 1.043 131 S HN 0.308 nan 8.310 nan 0.000 0.489 132 I N 2.864 123.789 120.570 0.592 0.000 2.337 132 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 132 I C 0.872 177.210 176.117 0.368 0.000 1.046 132 I CA -0.280 61.244 61.300 0.372 0.000 1.324 132 I CB 0.226 38.264 38.000 0.064 0.000 1.409 132 I HN 0.655 nan 8.210 nan 0.000 0.494 133 R N 4.355 125.066 120.500 0.353 0.000 2.640 133 R HA 0.269 4.609 4.340 -0.000 0.000 0.270 133 R C 1.098 177.577 176.300 0.298 0.000 1.024 133 R CA 1.241 57.512 56.100 0.286 0.000 1.085 133 R CB 0.309 30.750 30.300 0.234 0.000 0.963 133 R HN 0.950 nan 8.270 nan 0.000 0.426 134 G N 2.937 111.868 108.800 0.218 0.000 2.195 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 134 G C -0.255 174.768 174.900 0.205 0.000 0.984 134 G CA 0.112 45.328 45.100 0.193 0.000 0.633 134 G HN 0.475 nan 8.290 nan 0.000 0.525 135 L N 1.484 122.842 121.223 0.224 0.000 2.365 135 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 135 L C 0.649 177.637 176.870 0.196 0.000 1.000 135 L CA -0.949 53.995 54.840 0.173 0.000 0.819 135 L CB 2.088 44.189 42.059 0.071 0.000 1.284 135 L HN 0.095 nan 8.230 nan 0.000 0.418 136 S N 2.217 117.988 115.700 0.117 0.000 2.576 136 S HA 0.360 4.830 4.470 -0.000 0.000 0.272 136 S C 0.110 174.778 174.600 0.113 0.000 1.352 136 S CA -0.523 57.706 58.200 0.049 0.000 1.021 136 S CB 0.462 63.648 63.200 -0.023 0.000 0.887 136 S HN 0.292 nan 8.310 nan 0.000 0.542 137 L N 2.479 123.652 121.223 -0.083 0.000 2.466 137 L HA 0.211 4.551 4.340 -0.000 0.000 0.257 137 L C -1.427 175.396 176.870 -0.079 0.000 1.189 137 L CA -1.924 52.826 54.840 -0.150 0.000 0.813 137 L CB -0.156 41.758 42.059 -0.242 0.000 1.118 137 L HN 0.408 nan 8.230 nan 0.000 0.471 138 P HA -0.158 nan 4.420 nan 0.000 0.218 138 P C -1.552 175.751 177.300 0.003 0.000 1.152 138 P CA 1.607 64.725 63.100 0.029 0.000 0.857 138 P CB -0.649 31.084 31.700 0.054 0.000 0.787 139 P HA -0.048 nan 4.420 nan 0.000 0.221 139 P C 0.978 178.233 177.300 -0.076 0.000 1.150 139 P CA 1.730 64.812 63.100 -0.030 0.000 0.800 139 P CB -0.322 31.352 31.700 -0.044 0.000 0.787 140 A N -1.384 121.257 122.820 -0.298 0.000 2.287 140 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 140 A C 0.982 178.547 177.584 -0.033 0.000 1.228 140 A CA -0.019 51.890 52.037 -0.213 0.000 0.939 140 A CB -1.002 17.606 19.000 -0.653 0.000 0.992 140 A HN 0.353 nan 8.150 nan 0.000 0.502 141 C N 1.950 121.235 119.300 -0.024 0.000 2.657 141 C HA 0.512 4.972 4.460 -0.000 0.000 0.420 141 C C 1.187 176.206 174.990 0.049 0.000 1.323 141 C CA -0.047 58.988 59.018 0.028 0.000 1.894 141 C CB -0.931 26.839 27.740 0.050 0.000 2.681 141 C HN 0.636 nan 8.230 nan 0.000 0.613 142 T N 1.274 115.858 114.554 0.050 0.000 2.788 142 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 142 T C 1.104 175.826 174.700 0.037 0.000 0.984 142 T CA -0.415 61.716 62.100 0.051 0.000 0.972 142 T CB 0.527 69.425 68.868 0.051 0.000 1.039 142 T HN 0.799 nan 8.240 nan 0.000 0.530 143 R N 0.080 120.601 120.500 0.034 0.000 2.081 143 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 143 R C 2.791 179.095 176.300 0.007 0.000 1.131 143 R CA 1.366 57.478 56.100 0.020 0.000 0.960 143 R CB -0.907 29.405 30.300 0.021 0.000 0.856 143 R HN 0.812 nan 8.270 nan 0.000 0.436 144 A N 1.139 123.967 122.820 0.014 0.000 1.902 144 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 144 A C 1.881 179.464 177.584 -0.002 0.000 1.181 144 A CA 1.379 53.421 52.037 0.008 0.000 0.623 144 A CB -0.310 18.701 19.000 0.020 0.000 0.818 144 A HN 0.319 nan 8.150 nan 0.000 0.443 145 E N -0.874 119.330 120.200 0.006 0.000 2.077 145 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 145 E C 2.319 178.886 176.600 -0.056 0.000 0.989 145 E CA 1.037 57.433 56.400 -0.007 0.000 0.800 145 E CB -0.168 29.544 29.700 0.020 0.000 0.746 145 E HN 0.569 nan 8.360 nan 0.000 0.452 146 R N 0.994 121.472 120.500 -0.037 0.000 2.096 146 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 146 R C 2.171 178.418 176.300 -0.090 0.000 1.127 146 R CA 1.184 57.249 56.100 -0.059 0.000 0.968 146 R CB 0.064 30.353 30.300 -0.019 0.000 0.861 146 R HN 0.016 nan 8.270 nan 0.000 0.440 147 R N -0.255 120.205 120.500 -0.067 0.000 2.115 147 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 147 R C 2.068 178.300 176.300 -0.112 0.000 1.111 147 R CA 1.326 57.382 56.100 -0.073 0.000 0.976 147 R CB -0.081 30.193 30.300 -0.043 0.000 0.870 147 R HN 0.166 nan 8.270 nan 0.000 0.445 148 E N 0.438 120.564 120.200 -0.123 0.000 2.047 148 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 148 E C 1.801 178.208 176.600 -0.321 0.000 0.987 148 E CA 1.143 57.437 56.400 -0.176 0.000 0.799 148 E CB -0.064 29.567 29.700 -0.115 0.000 0.752 148 E HN 0.004 nan 8.360 nan 0.000 0.449 149 V N 1.153 120.865 119.914 -0.337 0.000 2.324 149 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 149 V C 2.458 178.354 176.094 -0.331 0.000 1.060 149 V CA 2.374 64.419 62.300 -0.425 0.000 1.042 149 V CB -0.616 30.919 31.823 -0.479 0.000 0.650 149 V HN 0.414 nan 8.190 nan 0.000 0.450 150 E N 0.077 120.137 120.200 -0.234 0.000 2.047 150 E HA -0.226 4.123 4.350 -0.000 0.000 0.191 150 E C 2.497 178.940 176.600 -0.261 0.000 0.987 150 E CA 1.210 57.488 56.400 -0.203 0.000 0.799 150 E CB -0.049 29.586 29.700 -0.108 0.000 0.752 150 E HN 0.546 nan 8.360 nan 0.000 0.449 151 R N 0.120 120.482 120.500 -0.230 0.000 2.083 151 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 151 R C 2.526 178.659 176.300 -0.278 0.000 1.137 151 R CA 1.541 57.511 56.100 -0.216 0.000 0.951 151 R CB -0.499 29.710 30.300 -0.152 0.000 0.851 151 R HN 0.129 nan 8.270 nan 0.000 0.434 152 V N 0.687 120.367 119.914 -0.391 0.000 2.295 152 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 152 V C 2.361 178.222 176.094 -0.389 0.000 1.049 152 V CA 1.677 63.677 62.300 -0.501 0.000 1.024 152 V CB -0.262 30.978 31.823 -0.973 0.000 0.648 152 V HN 0.143 nan 8.190 nan 0.000 0.447 153 V N -0.643 119.054 119.914 -0.363 0.000 2.307 153 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 153 V C 2.399 178.283 176.094 -0.350 0.000 1.045 153 V CA 1.706 63.819 62.300 -0.311 0.000 1.024 153 V CB -0.348 31.321 31.823 -0.256 0.000 0.651 153 V HN 0.392 nan 8.190 nan 0.000 0.449 154 V N 0.410 120.080 119.914 -0.407 0.000 2.392 154 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 154 V C 2.248 178.168 176.094 -0.290 0.000 1.059 154 V CA 2.209 64.234 62.300 -0.459 0.000 1.051 154 V CB -0.712 30.763 31.823 -0.581 0.000 0.658 154 V HN 0.559 nan 8.190 nan 0.000 0.455 155 D N 0.204 120.463 120.400 -0.234 0.000 2.144 155 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 155 D C 2.207 178.416 176.300 -0.150 0.000 0.978 155 D CA 1.527 55.433 54.000 -0.157 0.000 0.833 155 D CB -0.286 40.441 40.800 -0.122 0.000 0.961 155 D HN 0.444 nan 8.370 nan 0.000 0.470 156 A N 0.539 123.246 122.820 -0.189 0.000 1.873 156 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 156 A C 2.319 179.780 177.584 -0.206 0.000 1.186 156 A CA 0.751 52.682 52.037 -0.176 0.000 0.616 156 A CB -0.747 18.140 19.000 -0.190 0.000 0.823 156 A HN 0.199 nan 8.150 nan 0.000 0.442 157 L N 0.718 121.753 121.223 -0.314 0.000 2.131 157 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 157 L C 2.792 179.566 176.870 -0.160 0.000 1.092 157 L CA 1.573 56.148 54.840 -0.442 0.000 0.759 157 L CB -0.588 40.936 42.059 -0.892 0.000 0.903 157 L HN 0.615 nan 8.230 nan 0.000 0.435 158 S N -0.461 115.185 115.700 -0.089 0.000 2.547 158 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 158 S C 1.713 176.321 174.600 0.013 0.000 0.980 158 S CA 0.698 58.908 58.200 0.016 0.000 0.941 158 S CB -0.310 62.885 63.200 -0.008 0.000 0.763 158 S HN 0.432 nan 8.310 nan 0.000 0.532 159 G N 0.622 109.407 108.800 -0.025 0.000 3.088 159 G HA2 0.360 4.320 3.960 -0.000 0.000 0.217 159 G HA3 0.360 4.320 3.960 -0.000 0.000 0.217 159 G C 0.294 175.196 174.900 0.003 0.000 1.159 159 G CA -0.483 44.608 45.100 -0.016 0.000 0.760 159 G HN 0.460 nan 8.290 nan 0.000 0.550 160 L N 0.668 121.907 121.223 0.027 0.000 2.426 160 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 160 L C 0.338 177.264 176.870 0.093 0.000 1.169 160 L CA 0.131 55.009 54.840 0.064 0.000 0.836 160 L CB 1.113 43.248 42.059 0.127 0.000 1.112 160 L HN 0.034 nan 8.230 nan 0.000 0.465 161 K N 0.669 121.108 120.400 0.066 0.000 2.349 161 K HA 0.724 5.044 4.320 -0.000 0.000 0.243 161 K C 0.307 176.939 176.600 0.053 0.000 1.058 161 K CA -0.219 56.102 56.287 0.058 0.000 0.871 161 K CB 1.726 34.245 32.500 0.031 0.000 1.337 161 K HN 0.693 nan 8.250 nan 0.000 0.469 162 G N 1.559 110.385 108.800 0.043 0.000 2.556 162 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.283 162 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.283 162 G C 0.349 175.276 174.900 0.045 0.000 1.177 162 G CA 0.709 45.829 45.100 0.033 0.000 0.978 162 G HN 0.885 nan 8.290 nan 0.000 0.554 163 D N 0.978 121.398 120.400 0.033 0.000 2.363 163 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 163 D C 2.222 178.562 176.300 0.068 0.000 1.020 163 D CA 0.864 54.888 54.000 0.040 0.000 0.892 163 D CB -0.033 40.777 40.800 0.017 0.000 0.900 163 D HN 0.485 nan 8.370 nan 0.000 0.531 164 L N 0.110 121.386 121.223 0.088 0.000 2.640 164 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 164 L C 1.163 178.240 176.870 0.346 0.000 1.123 164 L CA -0.347 54.608 54.840 0.191 0.000 0.900 164 L CB 0.101 42.219 42.059 0.098 0.000 1.146 164 L HN -0.043 nan 8.230 nan 0.000 0.484 165 A N 0.257 123.209 122.820 0.219 0.000 2.462 165 A HA 0.547 4.867 4.320 -0.000 0.000 0.243 165 A C 0.531 178.223 177.584 0.180 0.000 1.076 165 A CA 0.687 52.862 52.037 0.230 0.000 0.773 165 A CB 0.238 19.314 19.000 0.127 0.000 1.010 165 A HN 0.304 nan 8.150 nan 0.000 0.493 166 G N 0.442 109.361 108.800 0.198 0.000 2.753 166 G HA2 0.611 4.571 3.960 -0.000 0.000 0.303 166 G HA3 0.611 4.571 3.960 -0.000 0.000 0.303 166 G C -0.939 173.849 174.900 -0.186 0.000 1.242 166 G CA -0.553 44.416 45.100 -0.218 0.000 0.810 166 G HN 0.933 nan 8.290 nan 0.000 0.515 167 R N -1.281 118.881 120.500 -0.564 0.000 2.725 167 R HA 0.611 4.950 4.340 -0.000 0.000 0.277 167 R C -2.060 174.027 176.300 -0.355 0.000 0.987 167 R CA -0.774 55.096 56.100 -0.383 0.000 0.901 167 R CB 2.111 32.130 30.300 -0.468 0.000 1.207 167 R HN 0.590 nan 8.270 nan 0.000 0.463 168 Y N 2.950 123.121 120.300 -0.216 0.000 2.409 168 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 168 Y C -1.752 174.004 175.900 -0.240 0.000 1.033 168 Y CA -0.701 57.402 58.100 0.006 0.000 1.094 168 Y CB 1.285 39.855 38.460 0.182 0.000 1.210 168 Y HN 0.521 nan 8.280 nan 0.000 0.456 169 Y N 4.310 124.181 120.300 -0.716 0.000 2.361 169 Y HA 0.545 5.094 4.550 -0.000 0.000 0.337 169 Y C -0.218 175.213 175.900 -0.781 0.000 0.965 169 Y CA -1.177 56.596 58.100 -0.545 0.000 1.091 169 Y CB 1.460 39.746 38.460 -0.289 0.000 1.182 169 Y HN 0.399 nan 8.280 nan 0.000 0.450 170 R N 3.387 123.688 120.500 -0.332 0.000 2.265 170 R HA 0.314 4.653 4.340 -0.000 0.000 0.314 170 R C 0.817 177.024 176.300 -0.155 0.000 1.053 170 R CA -0.321 55.650 56.100 -0.214 0.000 0.931 170 R CB 0.896 31.170 30.300 -0.043 0.000 1.024 170 R HN 0.861 nan 8.270 nan 0.000 0.457 171 L N 1.605 122.710 121.223 -0.196 0.000 2.127 171 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 171 L C 2.288 179.082 176.870 -0.126 0.000 1.089 171 L CA 1.656 56.377 54.840 -0.197 0.000 0.757 171 L CB -0.520 41.373 42.059 -0.277 0.000 0.899 171 L HN 0.694 nan 8.230 nan 0.000 0.434 172 S N -0.180 115.454 115.700 -0.111 0.000 2.481 172 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 172 S C 1.215 175.792 174.600 -0.040 0.000 0.996 172 S CA 0.824 58.983 58.200 -0.069 0.000 0.942 172 S CB -0.210 62.951 63.200 -0.065 0.000 0.768 172 S HN 0.733 nan 8.310 nan 0.000 0.520 173 E N -0.093 120.085 120.200 -0.036 0.000 2.812 173 E HA 0.350 4.700 4.350 -0.000 0.000 0.211 173 E C -0.070 176.525 176.600 -0.009 0.000 0.986 173 E CA -0.474 55.916 56.400 -0.017 0.000 1.119 173 E CB -0.104 29.591 29.700 -0.008 0.000 1.046 173 E HN 0.458 nan 8.360 nan 0.000 0.474 174 M N 3.091 122.679 119.600 -0.019 0.000 2.200 174 M HA 0.108 4.588 4.480 -0.000 0.000 0.355 174 M C 0.279 176.576 176.300 -0.004 0.000 1.283 174 M CA 0.076 55.375 55.300 -0.002 0.000 1.124 174 M CB 0.969 33.543 32.600 -0.044 0.000 1.625 174 M HN 0.185 nan 8.290 nan 0.000 0.463 175 T N 0.728 115.290 114.554 0.014 0.000 2.849 175 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 175 T C 0.727 175.422 174.700 -0.008 0.000 1.004 175 T CA -0.557 61.546 62.100 0.005 0.000 1.021 175 T CB 0.872 69.749 68.868 0.015 0.000 1.013 175 T HN 0.800 nan 8.240 nan 0.000 0.527 176 E N 0.535 120.729 120.200 -0.011 0.000 2.153 176 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 176 E C 2.376 178.963 176.600 -0.023 0.000 0.988 176 E CA 1.055 57.443 56.400 -0.019 0.000 0.811 176 E CB -0.340 29.351 29.700 -0.015 0.000 0.746 176 E HN 0.784 nan 8.360 nan 0.000 0.466 177 A N 1.640 124.453 122.820 -0.012 0.000 1.855 177 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 177 A C 1.952 179.525 177.584 -0.017 0.000 1.191 177 A CA 1.468 53.498 52.037 -0.011 0.000 0.613 177 A CB -0.409 18.593 19.000 0.003 0.000 0.829 177 A HN 0.154 nan 8.150 nan 0.000 0.442 178 E N -0.659 119.541 120.200 -0.000 0.000 2.077 178 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 178 E C 2.272 178.810 176.600 -0.104 0.000 0.989 178 E CA 1.333 57.725 56.400 -0.013 0.000 0.800 178 E CB -0.241 29.506 29.700 0.078 0.000 0.746 178 E HN 0.791 nan 8.360 nan 0.000 0.452 179 Q N 0.824 120.571 119.800 -0.088 0.000 2.061 179 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 179 Q C 2.289 178.226 176.000 -0.106 0.000 0.984 179 Q CA 1.818 57.555 55.803 -0.110 0.000 0.846 179 Q CB 0.014 28.705 28.738 -0.078 0.000 0.902 179 Q HN 0.077 nan 8.270 nan 0.000 0.421 180 Q N 0.266 120.017 119.800 -0.082 0.000 2.084 180 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 180 Q C 1.860 177.795 176.000 -0.109 0.000 0.978 180 Q CA 2.058 57.812 55.803 -0.082 0.000 0.844 180 Q CB -0.262 28.440 28.738 -0.061 0.000 0.898 180 Q HN 0.351 nan 8.270 nan 0.000 0.426 181 Q N -0.128 119.608 119.800 -0.107 0.000 2.050 181 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 181 Q C 1.904 177.792 176.000 -0.186 0.000 0.980 181 Q CA 1.748 57.474 55.803 -0.128 0.000 0.840 181 Q CB -0.409 28.279 28.738 -0.083 0.000 0.898 181 Q HN 0.552 nan 8.270 nan 0.000 0.424 182 L N -0.370 120.744 121.223 -0.182 0.000 2.131 182 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 182 L C 2.290 179.074 176.870 -0.145 0.000 1.092 182 L CA 0.861 55.604 54.840 -0.162 0.000 0.759 182 L CB -0.383 41.572 42.059 -0.174 0.000 0.903 182 L HN 0.284 nan 8.230 nan 0.000 0.435 183 I N -0.424 120.060 120.570 -0.143 0.000 2.353 183 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 183 I C 1.962 177.913 176.117 -0.276 0.000 1.119 183 I CA 0.988 62.212 61.300 -0.127 0.000 1.417 183 I CB -0.353 37.594 38.000 -0.088 0.000 1.078 183 I HN 0.252 nan 8.210 nan 0.000 0.421 184 D N 0.887 121.106 120.400 -0.302 0.000 2.144 184 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 184 D C 1.589 177.526 176.300 -0.606 0.000 0.978 184 D CA 1.180 54.940 54.000 -0.399 0.000 0.833 184 D CB -0.287 40.360 40.800 -0.256 0.000 0.961 184 D HN 0.316 nan 8.370 nan 0.000 0.470 185 D N -0.106 119.946 120.400 -0.580 0.000 2.347 185 D HA -0.082 4.558 4.640 -0.000 0.000 0.215 185 D C 0.100 175.997 176.300 -0.672 0.000 0.976 185 D CA 0.483 53.999 54.000 -0.806 0.000 0.884 185 D CB 0.101 40.111 40.800 -1.316 0.000 0.915 185 D HN 0.332 nan 8.370 nan 0.000 0.526 186 H N -1.276 117.669 119.070 -0.208 0.000 2.880 186 H HA -0.167 4.388 4.556 -0.000 0.000 0.304 186 H C 0.275 175.844 175.328 0.402 0.000 1.259 186 H CA 0.283 56.373 56.048 0.070 0.000 1.153 186 H CB -1.908 27.902 29.762 0.080 0.000 1.395 186 H HN 0.212 nan 8.280 nan 0.000 0.420 187 F N -0.737 119.347 119.950 0.224 0.000 2.717 187 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 187 F C 1.350 177.403 175.800 0.422 0.000 1.113 187 F CA -0.377 57.832 58.000 0.349 0.000 1.319 187 F CB 0.241 39.357 39.000 0.192 0.000 1.097 187 F HN 0.073 nan 8.300 nan 0.000 0.595 188 L N 1.070 122.501 121.223 0.347 0.000 2.418 188 L HA 0.387 4.726 4.340 -0.000 0.000 0.265 188 L C -0.495 176.380 176.870 0.008 0.000 1.143 188 L CA -0.404 54.455 54.840 0.031 0.000 0.809 188 L CB 0.489 42.508 42.059 -0.067 0.000 1.124 188 L HN 0.015 nan 8.230 nan 0.000 0.456 189 F N 0.249 120.029 119.950 -0.282 0.000 2.599 189 F HA 0.816 5.342 4.527 -0.000 0.000 0.311 189 F C -1.136 174.582 175.800 -0.136 0.000 1.076 189 F CA -1.219 56.556 58.000 -0.375 0.000 0.937 189 F CB 0.941 39.316 39.000 -1.041 0.000 1.282 189 F HN 0.517 nan 8.300 nan 0.000 0.460 190 D N -0.649 119.837 120.400 0.143 0.000 2.687 190 D HA 0.294 4.934 4.640 -0.000 0.000 0.264 190 D C -1.371 174.834 176.300 -0.158 0.000 1.091 190 D CA -1.254 52.792 54.000 0.076 0.000 1.123 190 D CB 0.634 41.413 40.800 -0.035 0.000 1.407 190 D HN 0.763 nan 8.370 nan 0.000 0.591 191 K N 0.211 120.227 120.400 -0.641 0.000 2.530 191 K HA 0.078 4.397 4.320 -0.000 0.000 0.280 191 K C -2.188 173.992 176.600 -0.699 0.000 1.004 191 K CA -0.777 54.653 56.287 -1.429 0.000 1.071 191 K CB -0.114 31.727 32.500 -1.100 0.000 0.876 191 K HN 0.162 nan 8.250 nan 0.000 0.487 192 P HA -0.094 nan 4.420 nan 0.000 0.268 192 P C 0.151 177.328 177.300 -0.206 0.000 1.205 192 P CA -0.247 62.687 63.100 -0.278 0.000 0.771 192 P CB 0.870 32.460 31.700 -0.183 0.000 0.858 193 V N -0.295 119.546 119.914 -0.122 0.000 3.572 193 V HA 0.125 4.245 4.120 -0.000 0.000 0.260 193 V C 0.902 176.965 176.094 -0.051 0.000 1.324 193 V CA 0.273 62.521 62.300 -0.088 0.000 1.068 193 V CB -0.353 31.427 31.823 -0.071 0.000 0.837 193 V HN 0.496 nan 8.190 nan 0.000 0.450 194 S N 3.823 119.502 115.700 -0.035 0.000 2.596 194 S HA 0.142 4.612 4.470 -0.000 0.000 0.298 194 S C -0.459 174.133 174.600 -0.013 0.000 1.255 194 S CA -0.143 58.049 58.200 -0.013 0.000 1.083 194 S CB 0.816 64.018 63.200 0.003 0.000 0.837 194 S HN 0.533 nan 8.310 nan 0.000 0.499 195 P HA -0.071 nan 4.420 nan 0.000 0.226 195 P C 1.359 178.663 177.300 0.006 0.000 1.153 195 P CA 0.766 63.862 63.100 -0.007 0.000 0.777 195 P CB 0.023 31.715 31.700 -0.013 0.000 0.794 196 L N -1.662 119.568 121.223 0.013 0.000 2.201 196 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 196 L C 2.262 179.154 176.870 0.036 0.000 1.105 196 L CA 0.925 55.781 54.840 0.026 0.000 0.775 196 L CB -0.744 41.334 42.059 0.032 0.000 0.913 196 L HN 0.009 nan 8.230 nan 0.000 0.440 197 L N -0.611 120.629 121.223 0.028 0.000 2.221 197 L HA -0.038 4.302 4.340 -0.000 0.000 0.202 197 L C 2.827 179.719 176.870 0.036 0.000 1.074 197 L CA 1.912 56.773 54.840 0.035 0.000 0.795 197 L CB -1.073 40.998 42.059 0.021 0.000 0.960 197 L HN 0.315 nan 8.230 nan 0.000 0.458 198 T N -3.236 111.327 114.554 0.016 0.000 2.904 198 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 198 T C 1.873 176.594 174.700 0.036 0.000 1.059 198 T CA 0.928 63.039 62.100 0.018 0.000 1.137 198 T CB -0.442 68.421 68.868 -0.007 0.000 0.879 198 T HN 0.161 nan 8.240 nan 0.000 0.467 199 A N 1.456 124.296 122.820 0.033 0.000 2.067 199 A HA 0.522 4.842 4.320 -0.000 0.000 0.219 199 A C 2.446 180.068 177.584 0.062 0.000 1.158 199 A CA 1.188 53.247 52.037 0.037 0.000 0.661 199 A CB -0.927 18.088 19.000 0.025 0.000 0.801 199 A HN 0.773 nan 8.150 nan 0.000 0.452 200 A N -1.467 121.402 122.820 0.081 0.000 2.337 200 A HA 0.441 4.760 4.320 -0.000 0.000 0.227 200 A C 1.623 179.300 177.584 0.155 0.000 1.259 200 A CA 0.927 53.040 52.037 0.127 0.000 0.870 200 A CB -1.059 18.014 19.000 0.123 0.000 0.927 200 A HN 1.768 nan 8.150 nan 0.000 0.497 201 G N -0.711 108.163 108.800 0.123 0.000 2.179 201 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 201 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 201 G C 0.634 175.610 174.900 0.127 0.000 1.010 201 G CA 0.672 45.850 45.100 0.131 0.000 0.736 201 G HN 0.464 nan 8.290 nan 0.000 0.513 202 M N -0.271 119.397 119.600 0.113 0.000 2.563 202 M HA 0.347 4.827 4.480 -0.000 0.000 0.231 202 M C 1.985 178.390 176.300 0.175 0.000 1.136 202 M CA 1.085 56.462 55.300 0.127 0.000 1.026 202 M CB 0.382 33.044 32.600 0.103 0.000 1.597 202 M HN 0.521 nan 8.290 nan 0.000 0.495 203 A N 0.043 122.955 122.820 0.154 0.000 2.508 203 A HA 0.290 4.610 4.320 -0.000 0.000 0.257 203 A C 0.459 178.197 177.584 0.257 0.000 1.226 203 A CA -0.451 51.704 52.037 0.197 0.000 0.947 203 A CB 0.197 19.201 19.000 0.007 0.000 1.079 203 A HN 0.282 nan 8.150 nan 0.000 0.531 204 R N 1.427 122.049 120.500 0.203 0.000 2.698 204 R HA 0.184 4.524 4.340 -0.000 0.000 0.266 204 R C -0.150 176.265 176.300 0.191 0.000 1.026 204 R CA 0.667 56.869 56.100 0.170 0.000 1.102 204 R CB 0.057 30.436 30.300 0.132 0.000 0.978 204 R HN 0.372 nan 8.270 nan 0.000 0.436 205 D N -0.400 120.093 120.400 0.154 0.000 3.070 205 D HA -0.266 4.374 4.640 -0.000 0.000 0.220 205 D C -0.480 175.903 176.300 0.139 0.000 1.176 205 D CA 0.890 54.963 54.000 0.121 0.000 0.924 205 D CB -0.787 40.056 40.800 0.071 0.000 1.124 205 D HN 0.559 nan 8.370 nan 0.000 0.411 206 W N 2.433 123.755 121.300 0.038 0.000 2.314 206 W HA 0.054 4.714 4.660 -0.000 0.000 0.339 206 W C -1.348 175.187 176.519 0.026 0.000 1.293 206 W CA -0.184 57.184 57.345 0.038 0.000 1.288 206 W CB 0.301 29.785 29.460 0.039 0.000 1.186 206 W HN 0.014 nan 8.180 nan 0.000 0.566 207 P HA -0.006 nan 4.420 nan 0.000 0.259 207 P C -0.077 176.918 177.300 -0.507 0.000 1.530 207 P CA -0.044 62.531 63.100 -0.875 0.000 1.022 207 P CB -0.051 31.299 31.700 -0.583 0.000 1.514 208 D N 1.782 122.033 120.400 -0.247 0.000 2.581 208 D HA -0.000 4.640 4.640 -0.000 0.000 0.238 208 D C 1.004 177.208 176.300 -0.160 0.000 1.145 208 D CA 1.337 55.249 54.000 -0.146 0.000 0.866 208 D CB 0.467 41.230 40.800 -0.063 0.000 1.151 208 D HN 0.248 nan 8.370 nan 0.000 0.500 209 A N 3.438 126.191 122.820 -0.111 0.000 2.979 209 A HA -0.244 4.076 4.320 -0.000 0.000 0.260 209 A C 0.360 177.905 177.584 -0.065 0.000 1.282 209 A CA 1.057 53.053 52.037 -0.068 0.000 0.971 209 A CB -1.013 17.953 19.000 -0.057 0.000 1.124 209 A HN 0.629 nan 8.150 nan 0.000 0.826 210 R N -0.294 120.108 120.500 -0.164 0.000 2.486 210 R HA 0.714 5.054 4.340 -0.000 0.000 0.286 210 R C 0.496 176.808 176.300 0.019 0.000 0.999 210 R CA 0.269 56.313 56.100 -0.092 0.000 0.993 210 R CB 1.041 31.146 30.300 -0.326 0.000 1.084 210 R HN 1.123 nan 8.270 nan 0.000 0.487 211 G N 0.597 109.518 108.800 0.202 0.000 2.649 211 G HA2 0.634 4.594 3.960 -0.000 0.000 0.290 211 G HA3 0.634 4.594 3.960 -0.000 0.000 0.290 211 G C -1.297 173.743 174.900 0.233 0.000 1.426 211 G CA -0.704 44.434 45.100 0.065 0.000 0.794 211 G HN 0.368 nan 8.290 nan 0.000 0.483 212 I N -0.303 120.284 120.570 0.029 0.000 2.545 212 I HA 0.559 4.729 4.170 -0.000 0.000 0.292 212 I C -1.403 174.978 176.117 0.441 0.000 1.040 212 I CA -0.566 60.934 61.300 0.333 0.000 1.068 212 I CB 2.695 40.811 38.000 0.193 0.000 1.251 212 I HN 0.659 nan 8.210 nan 0.000 0.424 213 W N 6.874 128.382 121.300 0.346 0.000 2.998 213 W HA 0.598 5.258 4.660 -0.000 0.000 0.335 213 W C -1.360 175.265 176.519 0.177 0.000 1.110 213 W CA -0.215 57.293 57.345 0.272 0.000 1.230 213 W CB 1.230 30.875 29.460 0.308 0.000 1.405 213 W HN 0.634 nan 8.180 nan 0.000 0.493 214 H N 1.940 120.614 119.070 -0.661 0.000 3.012 214 H HA 0.518 5.074 4.556 -0.000 0.000 0.367 214 H C -0.525 174.081 175.328 -1.203 0.000 1.211 214 H CA -1.236 54.355 56.048 -0.762 0.000 1.139 214 H CB 0.695 30.260 29.762 -0.328 0.000 1.838 214 H HN 0.421 nan 8.280 nan 0.000 0.550 215 N N 1.170 119.543 118.700 -0.546 0.000 2.424 215 N HA 0.005 4.745 4.740 -0.000 0.000 0.257 215 N C 0.193 175.744 175.510 0.068 0.000 1.250 215 N CA -0.381 52.513 53.050 -0.261 0.000 0.946 215 N CB 0.335 38.875 38.487 0.088 0.000 1.175 215 N HN 0.739 nan 8.380 nan 0.000 0.477 216 N N 0.344 119.076 118.700 0.053 0.000 2.149 216 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 216 N C 0.864 176.441 175.510 0.112 0.000 1.019 216 N CA 1.495 54.608 53.050 0.106 0.000 0.857 216 N CB -0.221 38.304 38.487 0.065 0.000 0.997 216 N HN 0.855 nan 8.380 nan 0.000 0.426 217 E N 1.277 121.533 120.200 0.094 0.000 2.494 217 E HA 0.014 4.363 4.350 -0.000 0.000 0.193 217 E C -0.414 176.243 176.600 0.096 0.000 1.074 217 E CA 0.029 56.478 56.400 0.082 0.000 0.867 217 E CB -0.201 29.541 29.700 0.071 0.000 0.924 217 E HN 0.104 nan 8.360 nan 0.000 0.502 218 K N 0.570 121.042 120.400 0.119 0.000 3.150 218 K HA -0.171 4.149 4.320 -0.000 0.000 0.267 218 K C 0.282 177.013 176.600 0.218 0.000 1.028 218 K CA 0.739 57.125 56.287 0.165 0.000 0.753 218 K CB -2.064 30.513 32.500 0.129 0.000 1.288 218 K HN 0.465 nan 8.250 nan 0.000 0.473 219 S N -0.968 114.843 115.700 0.185 0.000 2.666 219 S HA 0.257 4.726 4.470 -0.000 0.000 0.239 219 S C -0.211 174.563 174.600 0.290 0.000 1.031 219 S CA -0.549 57.769 58.200 0.198 0.000 1.015 219 S CB 0.321 63.612 63.200 0.153 0.000 0.981 219 S HN 0.270 nan 8.310 nan 0.000 0.547 220 F N 1.809 121.792 119.950 0.054 0.000 2.579 220 F HA 0.642 5.169 4.527 -0.000 0.000 0.325 220 F C -1.177 174.669 175.800 0.076 0.000 1.162 220 F CA -1.599 56.468 58.000 0.110 0.000 0.946 220 F CB 1.600 40.734 39.000 0.225 0.000 1.211 220 F HN 0.098 nan 8.300 nan 0.000 0.447 221 L N 7.041 128.100 121.223 -0.273 0.000 2.346 221 L HA 0.660 5.000 4.340 -0.000 0.000 0.276 221 L C -1.264 175.433 176.870 -0.288 0.000 1.006 221 L CA -0.714 53.935 54.840 -0.318 0.000 0.817 221 L CB 1.940 43.656 42.059 -0.571 0.000 1.272 221 L HN 0.547 nan 8.230 nan 0.000 0.421 222 I N 3.041 123.638 120.570 0.045 0.000 2.499 222 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 222 I C -1.329 175.017 176.117 0.382 0.000 1.048 222 I CA -0.531 60.806 61.300 0.060 0.000 1.062 222 I CB 2.124 40.143 38.000 0.031 0.000 1.238 222 I HN 0.485 nan 8.210 nan 0.000 0.426 223 W N 6.074 127.425 121.300 0.084 0.000 2.391 223 W HA 0.500 5.160 4.660 -0.000 0.000 0.311 223 W C -0.514 176.053 176.519 0.080 0.000 1.087 223 W CA -0.977 56.450 57.345 0.137 0.000 1.209 223 W CB 1.425 30.853 29.460 -0.052 0.000 1.273 223 W HN -0.011 nan 8.180 nan 0.000 0.482 224 V N 5.443 125.588 119.914 0.386 0.000 2.370 224 V HA 0.191 4.310 4.120 -0.000 0.000 0.279 224 V C 0.332 176.514 176.094 0.146 0.000 1.029 224 V CA -0.921 61.517 62.300 0.231 0.000 0.870 224 V CB 1.009 32.989 31.823 0.261 0.000 0.984 224 V HN 0.655 nan 8.190 nan 0.000 0.451 225 N N 2.699 121.452 118.700 0.088 0.000 2.754 225 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 225 N C 0.884 176.419 175.510 0.041 0.000 1.093 225 N CA 1.383 54.472 53.050 0.065 0.000 0.699 225 N CB -0.374 38.128 38.487 0.025 0.000 1.016 225 N HN 0.924 nan 8.380 nan 0.000 0.552 226 E N 1.110 121.288 120.200 -0.037 0.000 2.797 226 E HA -0.013 4.337 4.350 -0.000 0.000 0.315 226 E C 1.005 177.633 176.600 0.046 0.000 0.666 226 E CA 0.544 56.884 56.400 -0.100 0.000 1.587 226 E CB 0.088 29.436 29.700 -0.586 0.000 1.775 226 E HN 0.542 nan 8.360 nan 0.000 0.522 227 E N 0.208 120.423 120.200 0.025 0.000 2.444 227 E HA 0.178 4.528 4.350 -0.000 0.000 0.191 227 E C -0.425 176.199 176.600 0.041 0.000 1.041 227 E CA -0.067 56.366 56.400 0.054 0.000 0.883 227 E CB 0.576 30.311 29.700 0.058 0.000 1.024 227 E HN 0.038 nan 8.360 nan 0.000 0.470 228 D N -0.970 119.453 120.400 0.039 0.000 2.710 228 D HA 0.107 4.747 4.640 -0.000 0.000 0.276 228 D C 0.106 176.454 176.300 0.080 0.000 1.267 228 D CA -0.650 53.352 54.000 0.004 0.000 0.772 228 D CB 0.641 41.431 40.800 -0.016 0.000 1.299 228 D HN 0.033 nan 8.370 nan 0.000 0.421 229 H N -0.387 118.679 119.070 -0.008 0.000 2.319 229 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 229 H C 0.698 176.019 175.328 -0.013 0.000 1.097 229 H CA 1.602 57.641 56.048 -0.016 0.000 1.285 229 H CB 0.384 30.133 29.762 -0.021 0.000 1.368 229 H HN 0.324 nan 8.280 nan 0.000 0.495 230 T N -1.280 113.337 114.554 0.105 0.000 2.933 230 T HA 0.510 4.860 4.350 -0.000 0.000 0.305 230 T C -0.840 173.857 174.700 -0.005 0.000 1.092 230 T CA -1.281 60.844 62.100 0.042 0.000 1.008 230 T CB 3.033 71.892 68.868 -0.017 0.000 1.102 230 T HN 0.003 nan 8.240 nan 0.000 0.469 231 R N 1.985 122.493 120.500 0.013 0.000 2.439 231 R HA 0.626 4.966 4.340 -0.000 0.000 0.310 231 R C -1.114 175.097 176.300 -0.148 0.000 0.955 231 R CA -0.750 55.318 56.100 -0.053 0.000 0.853 231 R CB 1.839 32.132 30.300 -0.012 0.000 1.171 231 R HN 0.653 nan 8.270 nan 0.000 0.449 232 V N 5.603 125.418 119.914 -0.166 0.000 2.398 232 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 232 V C 0.332 176.345 176.094 -0.134 0.000 1.026 232 V CA -0.588 61.570 62.300 -0.237 0.000 0.868 232 V CB 1.660 33.333 31.823 -0.250 0.000 0.982 232 V HN 0.557 nan 8.190 nan 0.000 0.443 233 I N 3.352 123.770 120.570 -0.254 0.000 2.533 233 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 233 I C -0.272 175.873 176.117 0.045 0.000 1.056 233 I CA -0.298 60.942 61.300 -0.100 0.000 1.057 233 I CB 2.276 40.114 38.000 -0.270 0.000 1.240 233 I HN 0.560 nan 8.210 nan 0.000 0.423 234 S N 7.984 123.838 115.700 0.255 0.000 2.478 234 S HA 0.852 5.322 4.470 -0.000 0.000 0.312 234 S C -0.586 174.114 174.600 0.167 0.000 1.094 234 S CA -0.635 57.779 58.200 0.355 0.000 1.081 234 S CB 0.684 64.184 63.200 0.501 0.000 1.007 234 S HN 0.625 nan 8.310 nan 0.000 0.475 235 M N 2.768 122.457 119.600 0.148 0.000 2.618 235 M HA 0.725 5.205 4.480 -0.000 0.000 0.281 235 M C -1.499 174.861 176.300 0.100 0.000 1.267 235 M CA -0.691 54.665 55.300 0.093 0.000 0.845 235 M CB 2.108 34.753 32.600 0.076 0.000 1.732 235 M HN 0.534 nan 8.290 nan 0.000 0.461 236 E N 0.704 120.945 120.200 0.069 0.000 2.388 236 E HA 0.392 4.741 4.350 -0.000 0.000 0.280 236 E C -1.791 174.838 176.600 0.050 0.000 1.019 236 E CA -0.860 55.577 56.400 0.062 0.000 0.806 236 E CB 3.308 33.033 29.700 0.041 0.000 1.246 236 E HN 0.643 nan 8.360 nan 0.000 0.443 237 K N 0.695 121.127 120.400 0.054 0.000 2.185 237 K HA 0.608 4.928 4.320 -0.000 0.000 0.271 237 K C 0.264 176.901 176.600 0.062 0.000 1.013 237 K CA 0.601 56.922 56.287 0.057 0.000 0.943 237 K CB 1.224 33.758 32.500 0.057 0.000 0.998 237 K HN 0.748 nan 8.250 nan 0.000 0.468 238 G N 0.349 109.198 108.800 0.082 0.000 2.500 238 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 238 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 238 G C 0.093 175.069 174.900 0.127 0.000 1.283 238 G CA -0.474 44.689 45.100 0.105 0.000 0.960 238 G HN 0.734 nan 8.290 nan 0.000 0.528 239 G N -0.658 108.221 108.800 0.131 0.000 4.100 239 G HA2 0.417 4.377 3.960 -0.000 0.000 0.294 239 G HA3 0.417 4.377 3.960 -0.000 0.000 0.294 239 G C 0.261 175.067 174.900 -0.157 0.000 1.040 239 G CA 0.641 45.863 45.100 0.203 0.000 0.829 239 G HN 0.779 nan 8.290 nan 0.000 0.505 240 N N 1.127 119.590 118.700 -0.395 0.000 3.245 240 N HA 0.122 4.862 4.740 -0.000 0.000 0.296 240 N C 1.873 177.195 175.510 -0.313 0.000 1.254 240 N CA -0.519 52.131 53.050 -0.668 0.000 1.190 240 N CB 0.221 38.301 38.487 -0.679 0.000 1.460 240 N HN 0.141 nan 8.380 nan 0.000 0.538 241 M N 1.842 121.269 119.600 -0.289 0.000 2.144 241 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 241 M C 1.988 178.234 176.300 -0.090 0.000 1.067 241 M CA 1.805 57.018 55.300 -0.145 0.000 1.095 241 M CB -0.205 32.276 32.600 -0.199 0.000 1.365 241 M HN 0.280 nan 8.290 nan 0.000 0.406 242 K N -0.693 119.619 120.400 -0.147 0.000 2.063 242 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 242 K C 2.351 178.968 176.600 0.028 0.000 1.048 242 K CA 1.836 58.109 56.287 -0.023 0.000 0.928 242 K CB -0.257 32.216 32.500 -0.045 0.000 0.713 242 K HN 0.423 nan 8.250 nan 0.000 0.442 243 R N 0.189 120.664 120.500 -0.042 0.000 2.092 243 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 243 R C 2.057 178.375 176.300 0.031 0.000 1.119 243 R CA 1.032 57.123 56.100 -0.014 0.000 0.970 243 R CB -0.043 30.227 30.300 -0.050 0.000 0.864 243 R HN 0.052 nan 8.270 nan 0.000 0.440 244 V N 0.737 120.676 119.914 0.042 0.000 2.343 244 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 244 V C 1.987 178.197 176.094 0.192 0.000 1.051 244 V CA 1.786 64.145 62.300 0.099 0.000 1.036 244 V CB -0.609 31.259 31.823 0.075 0.000 0.654 244 V HN 0.320 nan 8.190 nan 0.000 0.451 245 F N 1.045 121.002 119.950 0.012 0.000 2.259 245 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 245 F C 2.305 178.183 175.800 0.130 0.000 1.088 245 F CA 1.518 59.551 58.000 0.055 0.000 1.358 245 F CB -0.225 38.772 39.000 -0.004 0.000 1.040 245 F HN 0.258 nan 8.300 nan 0.000 0.505 246 E N -0.260 119.951 120.200 0.019 0.000 2.072 246 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 246 E C 2.302 178.839 176.600 -0.105 0.000 0.985 246 E CA 1.021 57.365 56.400 -0.094 0.000 0.801 246 E CB -0.257 29.423 29.700 -0.032 0.000 0.750 246 E HN 0.339 nan 8.360 nan 0.000 0.452 247 R N 0.286 120.760 120.500 -0.043 0.000 2.092 247 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 247 R C 2.181 178.396 176.300 -0.142 0.000 1.119 247 R CA 1.056 57.088 56.100 -0.113 0.000 0.970 247 R CB -0.266 29.995 30.300 -0.065 0.000 0.864 247 R HN 0.139 nan 8.270 nan 0.000 0.440 248 F N 0.629 120.512 119.950 -0.112 0.000 2.069 248 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 248 F C 2.144 177.875 175.800 -0.115 0.000 1.113 248 F CA 1.767 59.776 58.000 0.014 0.000 1.214 248 F CB -0.599 38.455 39.000 0.090 0.000 0.978 248 F HN 0.065 nan 8.300 nan 0.000 0.474 249 C N 0.480 119.669 119.300 -0.185 0.000 2.440 249 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 249 C C 2.830 177.676 174.990 -0.240 0.000 1.295 249 C CA 1.176 60.016 59.018 -0.297 0.000 1.738 249 C CB -1.356 26.157 27.740 -0.380 0.000 1.987 249 C HN 0.502 nan 8.230 nan 0.000 0.492 250 R N 0.819 121.186 120.500 -0.223 0.000 2.066 250 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 250 R C 2.367 178.534 176.300 -0.222 0.000 1.131 250 R CA 1.778 57.761 56.100 -0.195 0.000 0.955 250 R CB -0.677 29.514 30.300 -0.181 0.000 0.851 250 R HN 0.564 nan 8.270 nan 0.000 0.432 251 G N 0.781 109.372 108.800 -0.350 0.000 2.418 251 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 251 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 251 G C 1.436 176.292 174.900 -0.073 0.000 1.158 251 G CA 0.565 45.458 45.100 -0.345 0.000 0.771 251 G HN 0.221 nan 8.290 nan 0.000 0.545 252 L N -0.167 120.981 121.223 -0.124 0.000 2.046 252 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 252 L C 2.992 179.838 176.870 -0.039 0.000 1.077 252 L CA 1.298 56.073 54.840 -0.109 0.000 0.747 252 L CB -0.227 41.646 42.059 -0.311 0.000 0.896 252 L HN 0.194 nan 8.230 nan 0.000 0.432 253 K N -0.637 119.714 120.400 -0.082 0.000 2.148 253 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 253 K C 2.036 178.598 176.600 -0.063 0.000 1.050 253 K CA 1.012 57.264 56.287 -0.059 0.000 0.942 253 K CB 0.005 32.461 32.500 -0.074 0.000 0.724 253 K HN 0.062 nan 8.250 nan 0.000 0.446 254 E N 0.811 120.968 120.200 -0.072 0.000 2.072 254 E HA -0.102 4.247 4.350 -0.000 0.000 0.190 254 E C 1.818 178.376 176.600 -0.069 0.000 0.982 254 E CA 0.796 57.155 56.400 -0.069 0.000 0.803 254 E CB -0.066 29.591 29.700 -0.073 0.000 0.755 254 E HN -0.037 nan 8.360 nan 0.000 0.453 255 V N 0.793 120.677 119.914 -0.050 0.000 2.358 255 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 255 V C 2.407 178.435 176.094 -0.109 0.000 1.047 255 V CA 2.122 64.386 62.300 -0.060 0.000 1.035 255 V CB -0.465 31.358 31.823 -0.001 0.000 0.658 255 V HN 0.375 nan 8.190 nan 0.000 0.452 256 E N 0.084 120.217 120.200 -0.111 0.000 2.072 256 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 256 E C 2.505 178.959 176.600 -0.245 0.000 0.985 256 E CA 1.002 57.200 56.400 -0.336 0.000 0.801 256 E CB -0.120 29.442 29.700 -0.229 0.000 0.750 256 E HN 0.356 nan 8.360 nan 0.000 0.452 257 R N 0.435 120.849 120.500 -0.144 0.000 2.083 257 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 257 R C 2.505 178.742 176.300 -0.105 0.000 1.137 257 R CA 1.394 57.427 56.100 -0.111 0.000 0.951 257 R CB -0.452 29.799 30.300 -0.081 0.000 0.851 257 R HN 0.312 nan 8.270 nan 0.000 0.434 258 L N 0.884 122.044 121.223 -0.104 0.000 2.131 258 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 258 L C 2.451 179.269 176.870 -0.087 0.000 1.092 258 L CA 1.153 55.939 54.840 -0.090 0.000 0.759 258 L CB -0.414 41.588 42.059 -0.095 0.000 0.903 258 L HN 0.327 nan 8.230 nan 0.000 0.435 259 I N -3.606 116.888 120.570 -0.126 0.000 2.716 259 I HA -0.151 4.019 4.170 -0.000 0.000 0.259 259 I C 2.167 178.282 176.117 -0.003 0.000 1.172 259 I CA 0.883 62.139 61.300 -0.074 0.000 1.478 259 I CB -0.378 37.530 38.000 -0.153 0.000 1.104 259 I HN 0.226 nan 8.210 nan 0.000 0.439 260 Q N 1.332 121.082 119.800 -0.084 0.000 2.297 260 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 260 Q C 1.910 177.886 176.000 -0.041 0.000 0.962 260 Q CA 1.270 57.033 55.803 -0.066 0.000 0.879 260 Q CB -0.096 28.579 28.738 -0.105 0.000 0.947 260 Q HN 0.645 nan 8.270 nan 0.000 0.462 261 E N 0.471 120.650 120.200 -0.036 0.000 2.204 261 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 261 E C 1.208 177.804 176.600 -0.007 0.000 0.989 261 E CA 0.585 56.968 56.400 -0.028 0.000 0.824 261 E CB 0.367 30.048 29.700 -0.031 0.000 0.756 261 E HN 0.086 nan 8.360 nan 0.000 0.477 262 R N -1.059 119.465 120.500 0.040 0.000 2.427 262 R HA 0.162 4.502 4.340 -0.000 0.000 0.262 262 R C 0.938 177.249 176.300 0.019 0.000 0.943 262 R CA 0.667 56.817 56.100 0.083 0.000 1.081 262 R CB 0.861 31.276 30.300 0.191 0.000 1.166 262 R HN 0.271 nan 8.270 nan 0.000 0.534 263 G N 0.215 108.981 108.800 -0.056 0.000 2.157 263 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 263 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 263 G C -0.451 174.250 174.900 -0.332 0.000 0.982 263 G CA -0.159 44.806 45.100 -0.225 0.000 0.650 263 G HN 0.256 nan 8.290 nan 0.000 0.527 264 W N 0.590 121.837 121.300 -0.088 0.000 2.509 264 W HA 0.767 5.427 4.660 -0.000 0.000 0.351 264 W C 0.575 177.018 176.519 -0.127 0.000 1.107 264 W CA -0.740 56.553 57.345 -0.086 0.000 1.264 264 W CB 0.921 30.327 29.460 -0.089 0.000 1.312 264 W HN 0.131 nan 8.180 nan 0.000 0.608 265 E N 0.369 120.672 120.200 0.172 0.000 2.410 265 E HA 0.452 4.801 4.350 -0.000 0.000 0.269 265 E C -1.389 175.310 176.600 0.164 0.000 0.937 265 E CA -1.153 55.275 56.400 0.047 0.000 0.793 265 E CB 1.817 31.565 29.700 0.080 0.000 1.314 265 E HN 0.013 nan 8.360 nan 0.000 0.447 266 F N 0.960 121.012 119.950 0.170 0.000 2.371 266 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 266 F C 0.740 176.703 175.800 0.272 0.000 1.107 266 F CA -0.703 57.422 58.000 0.208 0.000 1.137 266 F CB 0.557 39.698 39.000 0.235 0.000 1.214 266 F HN 0.211 nan 8.300 nan 0.000 0.536 267 M N 2.497 122.377 119.600 0.468 0.000 2.184 267 M HA 0.135 4.614 4.480 -0.000 0.000 0.351 267 M C -1.092 175.455 176.300 0.413 0.000 1.395 267 M CA 0.505 56.006 55.300 0.336 0.000 1.117 267 M CB 0.414 33.137 32.600 0.205 0.000 1.708 267 M HN 0.708 nan 8.290 nan 0.000 0.468 268 W N 5.303 126.657 121.300 0.090 0.000 3.363 268 W HA 0.463 5.123 4.660 -0.000 0.000 0.306 268 W C -1.820 174.658 176.519 -0.069 0.000 1.253 268 W CA -0.534 56.779 57.345 -0.053 0.000 1.195 268 W CB 1.238 30.627 29.460 -0.118 0.000 1.366 268 W HN 0.723 nan 8.180 nan 0.000 0.551 269 N N 1.037 119.112 118.700 -1.042 0.000 2.591 269 N HA 0.232 4.972 4.740 -0.000 0.000 0.263 269 N C -0.032 174.509 175.510 -1.615 0.000 1.308 269 N CA -0.360 52.099 53.050 -0.986 0.000 0.837 269 N CB 1.399 39.640 38.487 -0.409 0.000 1.548 269 N HN 0.580 nan 8.380 nan 0.000 0.493 270 E N -0.127 119.461 120.200 -1.020 0.000 2.338 270 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 270 E C 1.126 177.536 176.600 -0.317 0.000 1.007 270 E CA 0.815 56.847 56.400 -0.613 0.000 0.849 270 E CB -0.133 29.475 29.700 -0.153 0.000 0.774 270 E HN 0.730 nan 8.360 nan 0.000 0.506 271 R N 0.711 121.039 120.500 -0.287 0.000 2.223 271 R HA 0.152 4.492 4.340 -0.000 0.000 0.198 271 R C 1.686 177.918 176.300 -0.113 0.000 0.984 271 R CA 0.453 56.489 56.100 -0.107 0.000 1.018 271 R CB -0.033 30.221 30.300 -0.077 0.000 0.945 271 R HN 0.193 nan 8.270 nan 0.000 0.479 272 L N 0.480 121.495 121.223 -0.347 0.000 2.858 272 L HA 0.378 4.718 4.340 -0.000 0.000 0.251 272 L C 0.845 177.344 176.870 -0.619 0.000 1.149 272 L CA 0.126 54.698 54.840 -0.447 0.000 0.955 272 L CB 0.764 42.533 42.059 -0.482 0.000 1.289 272 L HN 0.522 nan 8.230 nan 0.000 0.542 273 G N 0.246 108.606 108.800 -0.733 0.000 2.547 273 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.271 273 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.271 273 G C -0.479 173.992 174.900 -0.715 0.000 1.209 273 G CA -0.172 44.471 45.100 -0.762 0.000 0.959 273 G HN 0.049 nan 8.290 nan 0.000 0.563 274 Y N 0.520 120.758 120.300 -0.102 0.000 2.359 274 Y HA 0.533 5.083 4.550 -0.000 0.000 0.330 274 Y C 1.353 177.153 175.900 -0.167 0.000 1.143 274 Y CA -0.114 57.985 58.100 -0.002 0.000 1.318 274 Y CB 0.572 39.053 38.460 0.036 0.000 1.234 274 Y HN 0.443 nan 8.280 nan 0.000 0.522 275 I N 5.391 125.975 120.570 0.023 0.000 2.331 275 I HA 0.291 4.460 4.170 -0.000 0.000 0.292 275 I C -0.363 175.741 176.117 -0.021 0.000 0.998 275 I CA -0.078 61.163 61.300 -0.097 0.000 1.267 275 I CB 0.522 38.462 38.000 -0.100 0.000 1.386 275 I HN 0.414 nan 8.210 nan 0.000 0.476 276 L N 3.919 125.130 121.223 -0.020 0.000 2.277 276 L HA 0.370 4.710 4.340 -0.000 0.000 0.254 276 L C 1.340 178.259 176.870 0.082 0.000 1.044 276 L CA -0.532 54.309 54.840 0.001 0.000 0.842 276 L CB 2.015 44.072 42.059 -0.002 0.000 1.422 276 L HN 0.568 nan 8.230 nan 0.000 0.422 277 T N -2.147 112.428 114.554 0.035 0.000 2.904 277 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 277 T C 0.523 175.312 174.700 0.149 0.000 1.059 277 T CA 0.497 62.634 62.100 0.062 0.000 1.137 277 T CB -0.066 68.796 68.868 -0.009 0.000 0.879 277 T HN 0.442 nan 8.240 nan 0.000 0.467 278 C N 2.424 121.815 119.300 0.151 0.000 2.295 278 C HA 0.627 5.087 4.460 -0.000 0.000 0.331 278 C C -1.361 173.774 174.990 0.241 0.000 1.280 278 C CA -2.098 57.030 59.018 0.184 0.000 1.746 278 C CB 1.166 28.982 27.740 0.126 0.000 2.328 278 C HN 0.320 nan 8.230 nan 0.000 0.521 279 P HA -0.148 nan 4.420 nan 0.000 0.220 279 P C 1.529 179.029 177.300 0.334 0.000 1.144 279 P CA 1.895 65.229 63.100 0.391 0.000 0.800 279 P CB 0.074 32.045 31.700 0.452 0.000 0.772 280 S N -2.120 113.715 115.700 0.226 0.000 2.481 280 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 280 S C 1.498 176.227 174.600 0.216 0.000 0.996 280 S CA 0.708 59.011 58.200 0.172 0.000 0.942 280 S CB -0.822 62.411 63.200 0.055 0.000 0.768 280 S HN 0.095 nan 8.310 nan 0.000 0.520 281 N N 0.981 119.769 118.700 0.147 0.000 2.251 281 N HA 0.299 5.039 4.740 -0.000 0.000 0.217 281 N C -0.402 175.109 175.510 0.002 0.000 1.124 281 N CA -0.130 52.968 53.050 0.080 0.000 0.843 281 N CB -0.034 38.487 38.487 0.057 0.000 1.024 281 N HN 0.281 nan 8.380 nan 0.000 0.501 282 L N 0.038 121.224 121.223 -0.062 0.000 2.468 282 L HA 0.229 4.569 4.340 -0.000 0.000 0.253 282 L C 1.918 178.560 176.870 -0.380 0.000 1.237 282 L CA 1.116 55.799 54.840 -0.262 0.000 0.823 282 L CB -0.648 41.179 42.059 -0.387 0.000 1.124 282 L HN 0.432 nan 8.230 nan 0.000 0.504 283 G N 0.269 108.738 108.800 -0.553 0.000 4.026 283 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.309 283 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.309 283 G C 0.820 175.471 174.900 -0.415 0.000 1.411 283 G CA 1.230 45.776 45.100 -0.923 0.000 1.037 283 G HN 0.938 nan 8.290 nan 0.000 0.687 284 T N -1.318 113.172 114.554 -0.107 0.000 2.990 284 T HA 0.459 4.808 4.350 -0.000 0.000 0.249 284 T C 2.595 177.381 174.700 0.143 0.000 1.039 284 T CA 1.640 63.855 62.100 0.192 0.000 1.036 284 T CB 0.380 69.389 68.868 0.234 0.000 0.994 284 T HN 2.607 nan 8.240 nan 0.000 0.489 285 G N 1.682 110.512 108.800 0.050 0.000 2.269 285 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.277 285 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.277 285 G C -0.085 174.854 174.900 0.065 0.000 1.008 285 G CA 0.641 45.769 45.100 0.046 0.000 0.774 285 G HN 0.797 nan 8.290 nan 0.000 0.511 286 L N -0.107 121.162 121.223 0.077 0.000 2.292 286 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 286 L C 0.489 177.363 176.870 0.006 0.000 1.065 286 L CA -0.873 54.001 54.840 0.057 0.000 0.806 286 L CB 0.800 42.908 42.059 0.081 0.000 1.175 286 L HN 0.078 nan 8.230 nan 0.000 0.431 287 R N 4.750 125.234 120.500 -0.028 0.000 2.412 287 R HA 0.539 4.879 4.340 -0.000 0.000 0.304 287 R C -1.282 174.970 176.300 -0.080 0.000 1.066 287 R CA -0.526 55.551 56.100 -0.037 0.000 0.923 287 R CB 1.589 31.878 30.300 -0.018 0.000 1.156 287 R HN 0.726 nan 8.270 nan 0.000 0.513 288 A N 1.889 124.655 122.820 -0.090 0.000 2.276 288 A HA 0.809 5.129 4.320 -0.000 0.000 0.316 288 A C -0.106 177.449 177.584 -0.049 0.000 1.229 288 A CA -0.378 51.594 52.037 -0.109 0.000 0.851 288 A CB 1.465 20.369 19.000 -0.160 0.000 1.165 288 A HN 0.746 nan 8.150 nan 0.000 0.513 289 G N -0.128 108.656 108.800 -0.027 0.000 2.645 289 G HA2 0.741 4.700 3.960 -0.000 0.000 0.292 289 G HA3 0.741 4.700 3.960 -0.000 0.000 0.292 289 G C -0.937 173.973 174.900 0.016 0.000 1.415 289 G CA 0.148 45.249 45.100 0.002 0.000 0.785 289 G HN 1.880 nan 8.290 nan 0.000 0.483 290 V N -3.143 116.788 119.914 0.028 0.000 3.130 290 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 290 V C -0.968 175.228 176.094 0.169 0.000 1.158 290 V CA -1.154 61.170 62.300 0.041 0.000 1.029 290 V CB 1.729 33.517 31.823 -0.057 0.000 1.057 290 V HN 0.876 nan 8.190 nan 0.000 0.436 291 H N 1.837 120.929 119.070 0.036 0.000 2.541 291 H HA 0.702 5.258 4.556 -0.000 0.000 0.316 291 H C -0.844 174.518 175.328 0.057 0.000 1.043 291 H CA -0.378 55.699 56.048 0.049 0.000 1.232 291 H CB 1.836 31.619 29.762 0.035 0.000 1.406 291 H HN 0.717 nan 8.280 nan 0.000 0.469 292 I N 2.983 123.662 120.570 0.183 0.000 2.785 292 I HA 0.261 4.431 4.170 -0.000 0.000 0.302 292 I C -0.923 175.305 176.117 0.186 0.000 1.069 292 I CA -0.970 60.425 61.300 0.158 0.000 1.045 292 I CB 1.898 39.963 38.000 0.107 0.000 1.236 292 I HN 0.404 nan 8.210 nan 0.000 0.429 293 K N 7.226 127.739 120.400 0.187 0.000 2.268 293 K HA 0.484 4.804 4.320 -0.000 0.000 0.276 293 K C -1.210 175.525 176.600 0.226 0.000 1.080 293 K CA -0.248 56.145 56.287 0.176 0.000 0.910 293 K CB 0.600 33.169 32.500 0.115 0.000 1.163 293 K HN 0.482 nan 8.250 nan 0.000 0.465 294 L N 6.272 127.631 121.223 0.227 0.000 2.529 294 L HA 0.239 4.579 4.340 -0.000 0.000 0.246 294 L C -2.146 174.763 176.870 0.066 0.000 1.394 294 L CA -1.672 53.234 54.840 0.110 0.000 0.906 294 L CB 1.221 43.278 42.059 -0.002 0.000 1.170 294 L HN 0.362 nan 8.230 nan 0.000 0.501 295 P HA -0.143 nan 4.420 nan 0.000 0.214 295 P C 1.625 178.906 177.300 -0.033 0.000 1.163 295 P CA 1.393 64.509 63.100 0.026 0.000 0.883 295 P CB 0.410 32.125 31.700 0.025 0.000 0.788 296 L N -1.830 119.364 121.223 -0.048 0.000 2.034 296 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 296 L C 2.387 179.163 176.870 -0.157 0.000 1.074 296 L CA 0.758 55.553 54.840 -0.075 0.000 0.748 296 L CB -1.401 40.631 42.059 -0.046 0.000 0.905 296 L HN -0.079 nan 8.230 nan 0.000 0.439 297 L N 0.612 121.709 121.223 -0.210 0.000 2.137 297 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 297 L C 2.754 179.186 176.870 -0.729 0.000 1.085 297 L CA 2.222 56.859 54.840 -0.338 0.000 0.760 297 L CB -0.734 41.155 42.059 -0.282 0.000 0.893 297 L HN 0.427 nan 8.230 nan 0.000 0.434 298 S N -1.845 113.373 115.700 -0.803 0.000 2.423 298 S HA -0.159 4.310 4.470 -0.000 0.000 0.231 298 S C 1.878 176.270 174.600 -0.347 0.000 1.014 298 S CA 0.892 58.557 58.200 -0.892 0.000 0.965 298 S CB -0.426 62.546 63.200 -0.381 0.000 0.785 298 S HN 0.523 nan 8.310 nan 0.000 0.495 299 K N 1.077 121.357 120.400 -0.199 0.000 2.400 299 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 299 K C 0.376 176.938 176.600 -0.063 0.000 1.033 299 K CA 0.183 56.419 56.287 -0.085 0.000 1.021 299 K CB 0.012 32.480 32.500 -0.053 0.000 0.808 299 K HN 0.382 nan 8.250 nan 0.000 0.505 300 D N 0.545 120.893 120.400 -0.088 0.000 2.345 300 D HA -0.023 4.617 4.640 -0.000 0.000 0.247 300 D C 0.871 177.184 176.300 0.022 0.000 1.108 300 D CA 0.119 54.102 54.000 -0.028 0.000 0.894 300 D CB 1.448 42.233 40.800 -0.025 0.000 1.203 300 D HN 0.066 nan 8.370 nan 0.000 0.430 301 S N 3.318 119.034 115.700 0.026 0.000 2.515 301 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 301 S C 1.393 176.025 174.600 0.053 0.000 0.987 301 S CA 0.362 58.584 58.200 0.037 0.000 0.936 301 S CB 0.033 63.244 63.200 0.018 0.000 0.766 301 S HN 0.501 nan 8.310 nan 0.000 0.528 302 R N -0.708 119.831 120.500 0.066 0.000 2.317 302 R HA 0.301 4.640 4.340 -0.000 0.000 0.208 302 R C 1.234 177.602 176.300 0.114 0.000 0.914 302 R CA -0.031 56.108 56.100 0.066 0.000 1.060 302 R CB -0.287 30.045 30.300 0.054 0.000 1.015 302 R HN 0.390 nan 8.270 nan 0.000 0.498 303 F N 3.535 123.454 119.950 -0.052 0.000 2.051 303 F HA -0.061 4.465 4.527 -0.000 0.000 0.296 303 F C -0.781 174.968 175.800 -0.085 0.000 1.122 303 F CA 0.789 58.742 58.000 -0.079 0.000 1.201 303 F CB -0.905 38.027 39.000 -0.113 0.000 0.978 303 F HN -0.065 nan 8.300 nan 0.000 0.472 304 P HA -0.247 nan 4.420 nan 0.000 0.216 304 P C 1.354 178.547 177.300 -0.179 0.000 1.150 304 P CA 1.957 64.940 63.100 -0.194 0.000 0.843 304 P CB -0.070 31.579 31.700 -0.084 0.000 0.787 305 K N 0.156 120.493 120.400 -0.105 0.000 2.116 305 K HA 0.040 4.359 4.320 -0.000 0.000 0.203 305 K C 2.276 178.813 176.600 -0.106 0.000 1.052 305 K CA 0.744 56.978 56.287 -0.088 0.000 0.952 305 K CB -1.000 31.472 32.500 -0.046 0.000 0.729 305 K HN 0.045 nan 8.250 nan 0.000 0.446 306 I N 0.339 120.853 120.570 -0.093 0.000 2.179 306 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 306 I C 1.736 177.752 176.117 -0.169 0.000 1.088 306 I CA 0.652 61.904 61.300 -0.079 0.000 1.357 306 I CB -0.255 37.768 38.000 0.038 0.000 1.051 306 I HN 0.128 nan 8.210 nan 0.000 0.409 307 L N 0.712 121.756 121.223 -0.299 0.000 2.012 307 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 307 L C 2.525 179.263 176.870 -0.220 0.000 1.073 307 L CA 1.820 56.458 54.840 -0.336 0.000 0.748 307 L CB -1.077 40.658 42.059 -0.541 0.000 0.891 307 L HN 0.291 nan 8.230 nan 0.000 0.431 308 E N -0.666 119.418 120.200 -0.195 0.000 2.058 308 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 308 E C 1.828 178.358 176.600 -0.117 0.000 0.997 308 E CA 1.550 57.867 56.400 -0.138 0.000 0.801 308 E CB 0.044 29.674 29.700 -0.117 0.000 0.746 308 E HN 0.445 nan 8.360 nan 0.000 0.450 309 N N 0.119 118.744 118.700 -0.123 0.000 2.309 309 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 309 N C 1.475 176.901 175.510 -0.141 0.000 1.018 309 N CA 0.714 53.690 53.050 -0.122 0.000 0.876 309 N CB -0.008 38.401 38.487 -0.131 0.000 0.972 309 N HN 0.234 nan 8.380 nan 0.000 0.434 310 L N 0.319 121.449 121.223 -0.155 0.000 2.591 310 L HA 0.217 4.557 4.340 -0.000 0.000 0.228 310 L C -0.020 176.786 176.870 -0.107 0.000 1.133 310 L CA 0.013 54.763 54.840 -0.150 0.000 0.880 310 L CB 0.016 41.981 42.059 -0.156 0.000 1.033 310 L HN 0.091 nan 8.230 nan 0.000 0.450 311 R N 0.328 120.769 120.500 -0.098 0.000 3.332 311 R HA -0.145 4.195 4.340 -0.000 0.000 0.263 311 R C -0.734 175.523 176.300 -0.072 0.000 1.053 311 R CA 0.514 56.571 56.100 -0.071 0.000 0.705 311 R CB -2.490 27.784 30.300 -0.044 0.000 1.166 311 R HN 0.325 nan 8.270 nan 0.000 0.427 312 L N 0.458 121.620 121.223 -0.101 0.000 2.323 312 L HA 0.474 4.813 4.340 -0.000 0.000 0.265 312 L C 0.555 177.352 176.870 -0.121 0.000 1.012 312 L CA -0.915 53.864 54.840 -0.100 0.000 0.820 312 L CB 2.112 44.102 42.059 -0.116 0.000 1.334 312 L HN 0.182 nan 8.230 nan 0.000 0.427 313 Q N 1.548 121.293 119.800 -0.093 0.000 2.413 313 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 313 Q C -1.670 174.290 176.000 -0.068 0.000 1.099 313 Q CA -1.081 54.667 55.803 -0.091 0.000 0.814 313 Q CB 2.936 31.643 28.738 -0.051 0.000 1.379 313 Q HN 0.598 nan 8.270 nan 0.000 0.436 314 K N 0.838 121.200 120.400 -0.063 0.000 2.340 314 K HA 0.795 5.115 4.320 -0.000 0.000 0.244 314 K C -0.937 175.718 176.600 0.092 0.000 0.973 314 K CA -0.981 55.318 56.287 0.020 0.000 0.828 314 K CB 2.422 34.903 32.500 -0.033 0.000 1.226 314 K HN 0.921 nan 8.250 nan 0.000 0.437 315 R N -0.390 120.211 120.500 0.169 0.000 2.733 315 R HA 0.476 4.816 4.340 -0.000 0.000 0.272 315 R C -0.577 175.820 176.300 0.161 0.000 1.029 315 R CA -1.090 55.099 56.100 0.148 0.000 0.888 315 R CB 0.712 31.071 30.300 0.097 0.000 1.251 315 R HN 0.720 nan 8.270 nan 0.000 0.464 316 G N -0.175 108.680 108.800 0.091 0.000 2.614 316 G HA2 0.183 4.143 3.960 -0.000 0.000 0.239 316 G HA3 0.183 4.143 3.960 -0.000 0.000 0.239 316 G C 0.301 175.172 174.900 -0.049 0.000 1.240 316 G CA -0.270 44.831 45.100 0.002 0.000 0.842 316 G HN 0.597 nan 8.290 nan 0.000 0.584 317 T N -0.040 114.417 114.554 -0.162 0.000 3.072 317 T HA 0.238 4.588 4.350 -0.000 0.000 0.266 317 T C 1.831 176.464 174.700 -0.113 0.000 1.127 317 T CA 1.374 63.319 62.100 -0.259 0.000 1.107 317 T CB -0.067 68.578 68.868 -0.370 0.000 0.910 317 T HN 1.747 nan 8.240 nan 0.000 0.513 318 G N 0.656 109.422 108.800 -0.056 0.000 2.148 318 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.203 318 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.203 318 G C 0.233 175.119 174.900 -0.023 0.000 0.993 318 G CA -0.493 44.599 45.100 -0.013 0.000 0.661 318 G HN 0.841 nan 8.290 nan 0.000 0.518 319 G N -0.281 108.490 108.800 -0.048 0.000 2.671 319 G HA2 0.665 4.625 3.960 -0.000 0.000 0.318 319 G HA3 0.665 4.625 3.960 -0.000 0.000 0.318 319 G C 0.687 175.565 174.900 -0.037 0.000 1.250 319 G CA 0.335 45.411 45.100 -0.041 0.000 1.028 319 G HN 0.586 nan 8.290 nan 0.000 0.501 320 V N 2.607 122.510 119.914 -0.018 0.000 2.300 320 V HA 0.073 4.193 4.120 -0.000 0.000 0.233 320 V C 1.619 177.704 176.094 -0.015 0.000 1.052 320 V CA 1.410 63.702 62.300 -0.013 0.000 1.026 320 V CB -0.676 31.146 31.823 -0.001 0.000 0.661 320 V HN 0.753 nan 8.190 nan 0.000 0.470 321 D N -1.090 119.304 120.400 -0.010 0.000 3.935 321 D HA -0.213 4.427 4.640 -0.000 0.000 0.149 321 D C 1.205 177.500 176.300 -0.008 0.000 0.932 321 D CA 2.072 56.066 54.000 -0.010 0.000 1.083 321 D CB -1.130 39.661 40.800 -0.015 0.000 0.549 321 D HN 0.440 nan 8.370 nan 0.000 0.577 322 T N -0.576 113.971 114.554 -0.010 0.000 3.056 322 T HA 0.453 4.803 4.350 -0.000 0.000 0.241 322 T C 1.120 175.815 174.700 -0.009 0.000 1.006 322 T CA 1.162 63.257 62.100 -0.008 0.000 1.115 322 T CB 0.342 69.205 68.868 -0.008 0.000 0.939 322 T HN 0.496 nan 8.240 nan 0.000 0.462 323 A N 0.469 123.281 122.820 -0.014 0.000 2.606 323 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 323 A C 0.971 178.540 177.584 -0.024 0.000 1.174 323 A CA 0.589 52.617 52.037 -0.015 0.000 0.958 323 A CB -0.538 18.453 19.000 -0.015 0.000 1.194 323 A HN 0.758 nan 8.150 nan 0.000 0.526 324 A N -1.094 121.709 122.820 -0.029 0.000 5.691 324 A HA -0.040 4.280 4.320 -0.000 0.000 0.271 324 A C 0.347 177.890 177.584 -0.069 0.000 2.133 324 A CA 1.007 53.016 52.037 -0.046 0.000 0.713 324 A CB -1.759 17.214 19.000 -0.045 0.000 1.115 324 A HN 1.284 nan 8.150 nan 0.000 0.356 325 T N -0.391 114.099 114.554 -0.107 0.000 2.993 325 T HA 0.632 4.982 4.350 -0.000 0.000 0.312 325 T C -0.048 174.536 174.700 -0.193 0.000 1.115 325 T CA 0.241 62.260 62.100 -0.136 0.000 1.027 325 T CB 1.816 70.593 68.868 -0.152 0.000 1.116 325 T HN 1.998 nan 8.240 nan 0.000 0.464 326 G N -0.302 108.403 108.800 -0.159 0.000 2.356 326 G HA2 0.526 4.486 3.960 -0.000 0.000 0.322 326 G HA3 0.526 4.486 3.960 -0.000 0.000 0.322 326 G C 0.991 175.782 174.900 -0.182 0.000 1.125 326 G CA 0.125 45.126 45.100 -0.165 0.000 0.885 326 G HN 1.356 nan 8.290 nan 0.000 0.467 327 G N 0.183 108.852 108.800 -0.219 0.000 2.234 327 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 327 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 327 G C 0.330 175.135 174.900 -0.158 0.000 0.987 327 G CA 0.476 45.526 45.100 -0.084 0.000 0.625 327 G HN 1.358 nan 8.290 nan 0.000 0.532 328 V N 1.579 121.238 119.914 -0.425 0.000 2.370 328 V HA 0.769 4.889 4.120 -0.000 0.000 0.279 328 V C -0.093 175.643 176.094 -0.595 0.000 1.029 328 V CA -0.466 61.642 62.300 -0.321 0.000 0.870 328 V CB 0.870 32.549 31.823 -0.240 0.000 0.984 328 V HN 0.239 nan 8.190 nan 0.000 0.451 329 F N 1.694 121.617 119.950 -0.045 0.000 2.631 329 F HA 0.523 5.050 4.527 -0.000 0.000 0.328 329 F C 0.092 175.880 175.800 -0.020 0.000 1.067 329 F CA -1.046 56.939 58.000 -0.025 0.000 0.969 329 F CB 1.484 40.525 39.000 0.069 0.000 1.332 329 F HN 0.345 nan 8.300 nan 0.000 0.490 330 D N 2.201 122.745 120.400 0.239 0.000 2.427 330 D HA 0.304 4.944 4.640 -0.000 0.000 0.226 330 D C -1.134 175.279 176.300 0.188 0.000 1.076 330 D CA -0.094 54.052 54.000 0.244 0.000 0.849 330 D CB 0.603 41.530 40.800 0.211 0.000 1.052 330 D HN 0.200 nan 8.370 nan 0.000 0.515 331 I N 2.883 123.540 120.570 0.145 0.000 2.377 331 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 331 I C 0.546 176.678 176.117 0.026 0.000 0.987 331 I CA -0.543 60.792 61.300 0.057 0.000 1.185 331 I CB 1.051 39.064 38.000 0.021 0.000 1.341 331 I HN 0.381 nan 8.210 nan 0.000 0.455 332 S N 5.127 120.828 115.700 0.002 0.000 2.625 332 S HA 0.500 4.970 4.470 -0.000 0.000 0.271 332 S C -0.809 173.777 174.600 -0.024 0.000 1.161 332 S CA -1.099 57.096 58.200 -0.009 0.000 0.820 332 S CB 2.006 65.208 63.200 0.003 0.000 1.137 332 S HN 0.620 nan 8.310 nan 0.000 0.470 333 N N 0.955 119.639 118.700 -0.026 0.000 2.479 333 N HA 0.042 4.782 4.740 -0.000 0.000 0.257 333 N C 0.495 175.994 175.510 -0.018 0.000 1.232 333 N CA -0.670 52.365 53.050 -0.026 0.000 0.920 333 N CB 0.589 39.060 38.487 -0.026 0.000 1.105 333 N HN 0.587 nan 8.380 nan 0.000 0.444 334 L N 0.365 121.576 121.223 -0.020 0.000 2.168 334 L HA 0.113 4.453 4.340 -0.000 0.000 0.203 334 L C 0.034 176.908 176.870 0.007 0.000 1.078 334 L CA 1.236 56.067 54.840 -0.016 0.000 0.780 334 L CB -0.543 41.498 42.059 -0.030 0.000 0.939 334 L HN 0.562 nan 8.230 nan 0.000 0.451 335 D N -0.241 120.171 120.400 0.019 0.000 2.339 335 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 335 D C 0.593 176.930 176.300 0.062 0.000 1.115 335 D CA 0.071 54.102 54.000 0.051 0.000 0.917 335 D CB 2.049 42.878 40.800 0.050 0.000 1.192 335 D HN 0.030 nan 8.370 nan 0.000 0.428 336 R N -0.245 120.311 120.500 0.093 0.000 2.769 336 R HA 0.299 4.638 4.340 -0.000 0.000 0.191 336 R C -0.321 175.951 176.300 -0.046 0.000 0.881 336 R CA -0.111 56.025 56.100 0.060 0.000 1.133 336 R CB 0.767 31.138 30.300 0.119 0.000 1.607 336 R HN 0.326 nan 8.270 nan 0.000 0.613 337 L N -0.018 121.117 121.223 -0.147 0.000 2.346 337 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 337 L C -0.105 176.605 176.870 -0.267 0.000 1.006 337 L CA 0.306 54.883 54.840 -0.438 0.000 0.817 337 L CB 1.986 43.456 42.059 -0.982 0.000 1.272 337 L HN 0.559 nan 8.230 nan 0.000 0.421 338 G N 2.988 111.766 108.800 -0.036 0.000 2.176 338 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 338 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 338 G C -0.047 174.912 174.900 0.098 0.000 0.986 338 G CA -0.105 45.050 45.100 0.090 0.000 0.643 338 G HN 0.523 nan 8.290 nan 0.000 0.522 339 K N 0.603 121.060 120.400 0.096 0.000 2.498 339 K HA 0.583 4.903 4.320 -0.000 0.000 0.254 339 K C 0.357 176.990 176.600 0.054 0.000 0.933 339 K CA -0.102 56.215 56.287 0.050 0.000 0.806 339 K CB 2.113 34.649 32.500 0.061 0.000 1.301 339 K HN 0.414 nan 8.250 nan 0.000 0.432 340 S N 0.779 116.481 115.700 0.002 0.000 2.608 340 S HA 0.025 4.495 4.470 -0.000 0.000 0.261 340 S C 1.117 175.788 174.600 0.119 0.000 1.314 340 S CA -0.294 57.929 58.200 0.039 0.000 0.992 340 S CB 0.719 63.939 63.200 0.032 0.000 0.935 340 S HN 0.682 nan 8.310 nan 0.000 0.564 341 E N 0.783 121.104 120.200 0.202 0.000 2.150 341 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 341 E C 1.985 178.652 176.600 0.112 0.000 0.985 341 E CA 0.830 57.360 56.400 0.217 0.000 0.814 341 E CB -1.057 28.893 29.700 0.417 0.000 0.752 341 E HN 0.459 nan 8.360 nan 0.000 0.466 342 V N 2.025 122.047 119.914 0.180 0.000 2.358 342 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 342 V C 2.259 178.349 176.094 -0.007 0.000 1.047 342 V CA 2.056 64.420 62.300 0.107 0.000 1.035 342 V CB -0.518 31.411 31.823 0.177 0.000 0.658 342 V HN 0.230 nan 8.190 nan 0.000 0.452 343 E N -0.035 120.179 120.200 0.023 0.000 2.110 343 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 343 E C 2.219 178.808 176.600 -0.018 0.000 0.988 343 E CA 1.147 57.553 56.400 0.011 0.000 0.804 343 E CB -0.163 29.555 29.700 0.029 0.000 0.745 343 E HN 0.508 nan 8.360 nan 0.000 0.458 344 L N 0.390 121.595 121.223 -0.031 0.000 2.072 344 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 344 L C 2.454 179.253 176.870 -0.120 0.000 1.079 344 L CA 0.606 55.415 54.840 -0.051 0.000 0.752 344 L CB -0.307 41.736 42.059 -0.027 0.000 0.906 344 L HN 0.037 nan 8.230 nan 0.000 0.436 345 V N -0.444 119.323 119.914 -0.245 0.000 2.358 345 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 345 V C 2.460 178.442 176.094 -0.187 0.000 1.047 345 V CA 1.725 63.817 62.300 -0.347 0.000 1.035 345 V CB -0.425 30.895 31.823 -0.840 0.000 0.658 345 V HN 0.424 nan 8.190 nan 0.000 0.452 346 Q N 0.216 119.930 119.800 -0.142 0.000 2.096 346 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 346 Q C 2.078 178.068 176.000 -0.016 0.000 0.982 346 Q CA 2.027 57.796 55.803 -0.056 0.000 0.850 346 Q CB -0.633 28.090 28.738 -0.024 0.000 0.901 346 Q HN 0.654 nan 8.270 nan 0.000 0.422 347 L N -0.902 120.307 121.223 -0.022 0.000 2.131 347 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 347 L C 1.853 178.724 176.870 0.000 0.000 1.092 347 L CA 0.995 55.829 54.840 -0.009 0.000 0.759 347 L CB -0.133 41.919 42.059 -0.012 0.000 0.903 347 L HN 0.142 nan 8.230 nan 0.000 0.435 348 V N 0.162 120.076 119.914 -0.001 0.000 2.379 348 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 348 V C 2.376 178.548 176.094 0.129 0.000 1.044 348 V CA 1.854 64.172 62.300 0.030 0.000 1.036 348 V CB -0.198 31.632 31.823 0.011 0.000 0.664 348 V HN 0.380 nan 8.190 nan 0.000 0.453 349 I N 0.203 120.874 120.570 0.168 0.000 2.163 349 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 349 I C 2.297 178.568 176.117 0.256 0.000 1.085 349 I CA 1.717 63.202 61.300 0.309 0.000 1.347 349 I CB -0.445 37.607 38.000 0.087 0.000 1.044 349 I HN 0.335 nan 8.210 nan 0.000 0.408 350 D N 0.783 121.260 120.400 0.128 0.000 2.117 350 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 350 D C 2.169 178.533 176.300 0.108 0.000 0.987 350 D CA 1.611 55.674 54.000 0.105 0.000 0.829 350 D CB -0.617 40.212 40.800 0.047 0.000 0.961 350 D HN 0.400 nan 8.370 nan 0.000 0.460 351 G N 0.694 109.531 108.800 0.062 0.000 2.418 351 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 351 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 351 G C 1.867 176.805 174.900 0.064 0.000 1.158 351 G CA 0.646 45.767 45.100 0.036 0.000 0.771 351 G HN 0.231 nan 8.290 nan 0.000 0.545 352 V N 1.393 121.320 119.914 0.022 0.000 2.427 352 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 352 V C 2.650 178.726 176.094 -0.029 0.000 1.051 352 V CA 1.708 63.946 62.300 -0.103 0.000 1.048 352 V CB -0.425 31.120 31.823 -0.463 0.000 0.666 352 V HN 0.302 nan 8.190 nan 0.000 0.456 353 N N -0.579 118.198 118.700 0.128 0.000 2.166 353 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 353 N C 1.744 177.300 175.510 0.077 0.000 1.019 353 N CA 1.628 54.765 53.050 0.145 0.000 0.856 353 N CB -0.404 38.205 38.487 0.203 0.000 0.993 353 N HN 0.647 nan 8.380 nan 0.000 0.426 354 Y N 0.790 121.086 120.300 -0.006 0.000 2.242 354 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 354 Y C 1.973 177.846 175.900 -0.045 0.000 1.137 354 Y CA 0.822 58.907 58.100 -0.024 0.000 1.181 354 Y CB -0.125 38.322 38.460 -0.022 0.000 0.989 354 Y HN -0.079 nan 8.280 nan 0.000 0.527 355 L N 0.221 121.499 121.223 0.091 0.000 2.056 355 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 355 L C 2.253 179.044 176.870 -0.132 0.000 1.078 355 L CA 1.585 56.437 54.840 0.021 0.000 0.749 355 L CB -0.993 41.091 42.059 0.043 0.000 0.901 355 L HN 0.301 nan 8.230 nan 0.000 0.433 356 I N -0.967 119.489 120.570 -0.190 0.000 2.361 356 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 356 I C 2.232 178.130 176.117 -0.365 0.000 1.133 356 I CA 1.251 62.326 61.300 -0.375 0.000 1.413 356 I CB -0.313 37.489 38.000 -0.330 0.000 1.073 356 I HN 0.340 nan 8.210 nan 0.000 0.424 357 D N 0.458 120.688 120.400 -0.284 0.000 2.144 357 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 357 D C 2.209 178.328 176.300 -0.302 0.000 0.978 357 D CA 1.228 55.051 54.000 -0.294 0.000 0.833 357 D CB 0.198 40.789 40.800 -0.350 0.000 0.961 357 D HN 0.375 nan 8.370 nan 0.000 0.470 358 C N 1.080 120.183 119.300 -0.329 0.000 2.432 358 C HA -0.003 4.457 4.460 -0.000 0.000 0.280 358 C C 2.471 177.369 174.990 -0.154 0.000 1.353 358 C CA 0.030 58.913 59.018 -0.226 0.000 1.766 358 C CB -0.501 27.150 27.740 -0.149 0.000 1.924 358 C HN 0.355 nan 8.230 nan 0.000 0.509 359 E N 1.051 121.143 120.200 -0.181 0.000 2.015 359 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 359 E C 2.340 178.877 176.600 -0.105 0.000 0.991 359 E CA 0.932 57.246 56.400 -0.143 0.000 0.802 359 E CB -0.394 29.189 29.700 -0.196 0.000 0.759 359 E HN 0.591 nan 8.360 nan 0.000 0.447 360 R N 0.473 120.883 120.500 -0.151 0.000 2.170 360 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 360 R C 2.404 178.675 176.300 -0.047 0.000 1.145 360 R CA 1.105 57.169 56.100 -0.061 0.000 0.984 360 R CB -0.134 30.123 30.300 -0.072 0.000 0.869 360 R HN 0.086 nan 8.270 nan 0.000 0.455 361 R N 0.166 120.620 120.500 -0.077 0.000 2.062 361 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 361 R C 2.343 178.618 176.300 -0.042 0.000 1.125 361 R CA 0.828 56.892 56.100 -0.060 0.000 0.966 361 R CB -0.204 30.048 30.300 -0.081 0.000 0.861 361 R HN 0.155 nan 8.270 nan 0.000 0.433 362 L N 0.985 122.180 121.223 -0.047 0.000 2.131 362 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 362 L C 1.844 178.704 176.870 -0.018 0.000 1.092 362 L CA 1.326 56.146 54.840 -0.033 0.000 0.759 362 L CB -0.411 41.623 42.059 -0.042 0.000 0.903 362 L HN 0.278 nan 8.230 nan 0.000 0.435 363 E N 0.075 120.271 120.200 -0.008 0.000 2.401 363 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 363 E C 1.181 177.785 176.600 0.006 0.000 1.023 363 E CA 0.574 56.981 56.400 0.012 0.000 0.859 363 E CB 0.113 29.837 29.700 0.041 0.000 0.780 363 E HN 0.430 nan 8.360 nan 0.000 0.523 364 R N -1.014 119.484 120.500 -0.003 0.000 2.659 364 R HA 0.143 4.483 4.340 -0.000 0.000 0.418 364 R C 0.792 177.088 176.300 -0.008 0.000 1.076 364 R CA 0.342 56.439 56.100 -0.004 0.000 1.093 364 R CB 1.151 31.448 30.300 -0.004 0.000 1.400 364 R HN 0.183 nan 8.270 nan 0.000 0.583 365 G N 1.205 110.000 108.800 -0.010 0.000 2.284 365 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.268 365 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.268 365 G C 0.477 175.369 174.900 -0.012 0.000 0.980 365 G CA 0.691 45.784 45.100 -0.010 0.000 0.631 365 G HN 0.411 nan 8.290 nan 0.000 0.548 366 Q N 0.042 119.833 119.800 -0.015 0.000 2.967 366 Q HA 0.300 4.640 4.340 -0.000 0.000 0.201 366 Q C -0.069 175.920 176.000 -0.019 0.000 1.148 366 Q CA 0.509 56.302 55.803 -0.017 0.000 1.177 366 Q CB 0.245 28.970 28.738 -0.022 0.000 1.323 366 Q HN 0.401 nan 8.270 nan 0.000 0.676 367 D N -0.155 120.235 120.400 -0.018 0.000 2.269 367 D HA 0.508 5.148 4.640 -0.000 0.000 0.244 367 D C -0.698 175.589 176.300 -0.021 0.000 0.992 367 D CA -0.349 53.643 54.000 -0.014 0.000 0.894 367 D CB 1.165 41.961 40.800 -0.006 0.000 1.248 367 D HN 0.434 nan 8.370 nan 0.000 0.468 368 I N -1.978 118.584 120.570 -0.013 0.000 3.002 368 I HA 0.672 4.842 4.170 -0.000 0.000 0.310 368 I C -0.849 175.285 176.117 0.029 0.000 1.087 368 I CA -1.067 60.226 61.300 -0.011 0.000 1.017 368 I CB 2.474 40.461 38.000 -0.021 0.000 1.226 368 I HN 0.232 nan 8.210 nan 0.000 0.443 369 R N 3.086 123.630 120.500 0.072 0.000 2.795 369 R HA 0.576 4.916 4.340 -0.000 0.000 0.275 369 R C -1.189 175.196 176.300 0.143 0.000 0.981 369 R CA -0.989 55.165 56.100 0.090 0.000 0.917 369 R CB 1.631 31.974 30.300 0.072 0.000 1.202 369 R HN 0.464 nan 8.270 nan 0.000 0.469 370 I N 3.265 123.881 120.570 0.076 0.000 2.662 370 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 370 I C -1.474 174.640 176.117 -0.005 0.000 1.161 370 I CA -1.949 59.374 61.300 0.038 0.000 1.415 370 I CB -0.501 37.500 38.000 0.001 0.000 1.385 370 I HN 0.538 nan 8.210 nan 0.000 0.552 371 P HA 0.054 nan 4.420 nan 0.000 0.274 371 P C -0.014 177.171 177.300 -0.191 0.000 1.231 371 P CA -0.331 62.602 63.100 -0.279 0.000 0.790 371 P CB 0.693 31.928 31.700 -0.776 0.000 0.951 372 T N 2.774 117.229 114.554 -0.166 0.000 2.916 372 T HA 0.189 4.539 4.350 -0.000 0.000 0.303 372 T C -1.974 172.630 174.700 -0.160 0.000 1.025 372 T CA -1.328 60.695 62.100 -0.128 0.000 1.142 372 T CB -0.572 68.233 68.868 -0.104 0.000 0.947 372 T HN 0.324 nan 8.240 nan 0.000 0.544 373 P HA 0.058 nan 4.420 nan 0.000 0.267 373 P C 0.946 178.153 177.300 -0.154 0.000 1.205 373 P CA -0.143 62.882 63.100 -0.124 0.000 0.765 373 P CB 0.715 32.369 31.700 -0.078 0.000 0.828 374 V N 4.263 124.085 119.914 -0.153 0.000 2.913 374 V HA -0.192 3.928 4.120 -0.000 0.000 0.260 374 V C 1.835 177.895 176.094 -0.058 0.000 1.098 374 V CA 1.145 63.343 62.300 -0.171 0.000 1.121 374 V CB -1.183 30.579 31.823 -0.101 0.000 0.714 374 V HN 0.603 nan 8.190 nan 0.000 0.487 375 I N 1.114 121.674 120.570 -0.016 0.000 3.056 375 I HA -0.009 4.161 4.170 -0.000 0.000 0.297 375 I C 0.729 176.923 176.117 0.129 0.000 0.926 375 I CA 0.273 61.606 61.300 0.055 0.000 2.458 375 I CB -1.391 36.621 38.000 0.020 0.000 1.527 375 I HN 0.557 nan 8.210 nan 0.000 1.090 376 H N 0.226 119.293 119.070 -0.005 0.000 2.457 376 H HA 0.672 5.228 4.556 -0.000 0.000 0.335 376 H C -0.591 174.744 175.328 0.012 0.000 1.115 376 H CA -1.017 55.033 56.048 0.002 0.000 1.219 376 H CB 1.769 31.531 29.762 -0.001 0.000 1.471 376 H HN 0.255 nan 8.280 nan 0.000 0.491 377 T N 2.436 116.988 114.554 -0.003 0.000 2.879 377 T HA 0.210 4.559 4.350 -0.000 0.000 0.290 377 T C 0.401 175.062 174.700 -0.066 0.000 0.993 377 T CA -0.811 61.253 62.100 -0.060 0.000 0.975 377 T CB 1.402 70.270 68.868 -0.000 0.000 0.981 377 T HN 0.849 nan 8.240 nan 0.000 0.439 378 K N 2.324 122.672 120.400 -0.086 0.000 2.099 378 K HA 0.159 4.479 4.320 -0.000 0.000 0.203 378 K C 0.512 177.160 176.600 0.080 0.000 1.047 378 K CA 0.439 56.710 56.287 -0.026 0.000 0.963 378 K CB 0.145 32.615 32.500 -0.048 0.000 0.759 378 K HN 0.694 nan 8.250 nan 0.000 0.451 379 H N 0.000 119.044 119.070 -0.043 0.000 2.539 379 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 379 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 379 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 379 H HN 0.000 nan 8.280 nan 0.000 0.496