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_D 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 A N 1.215 124.038 122.820 0.004 0.000 1.630 2 A HA 0.706 5.026 4.320 -0.001 0.000 0.137 2 A C 0.756 178.341 177.584 0.002 0.000 1.545 2 A CA 0.729 52.768 52.037 0.003 0.000 2.738 2 A CB -0.993 18.008 19.000 0.003 0.000 2.874 2 A HN 2.342 nan 8.150 nan 0.000 1.311 3 S N 1.015 116.715 115.700 0.001 0.000 3.074 3 S HA 0.326 4.796 4.470 -0.001 0.000 0.359 3 S C -0.252 174.347 174.600 -0.001 0.000 1.207 3 S CA 1.230 59.430 58.200 0.000 0.000 1.061 3 S CB 0.392 63.592 63.200 0.000 0.000 0.769 3 S HN 0.655 nan 8.310 nan 0.000 0.512 4 E N 1.879 122.077 120.200 -0.003 0.000 2.675 4 E HA 0.185 4.534 4.350 -0.001 0.000 0.388 4 E C 0.101 176.696 176.600 -0.008 0.000 1.064 4 E CA -0.168 56.230 56.400 -0.005 0.000 0.749 4 E CB 0.206 29.905 29.700 -0.002 0.000 1.534 4 E HN 0.706 nan 8.360 nan 0.000 0.388 5 R N 0.684 121.178 120.500 -0.010 0.000 2.362 5 R HA 0.290 4.630 4.340 -0.001 0.000 0.227 5 R C 0.352 176.640 176.300 -0.019 0.000 0.905 5 R CA -0.287 55.805 56.100 -0.013 0.000 1.067 5 R CB 0.625 30.918 30.300 -0.011 0.000 1.078 5 R HN -0.004 nan 8.270 nan 0.000 0.516 6 R N 1.923 122.410 120.500 -0.022 0.000 2.490 6 R HA 0.203 4.542 4.340 -0.001 0.000 0.280 6 R C 0.212 176.488 176.300 -0.040 0.000 1.077 6 R CA -0.243 55.836 56.100 -0.034 0.000 1.065 6 R CB 0.860 31.140 30.300 -0.033 0.000 1.003 6 R HN -0.105 nan 8.270 nan 0.000 0.470 7 R N 2.490 122.953 120.500 -0.061 0.000 2.457 7 R HA 0.351 4.691 4.340 -0.001 0.000 0.284 7 R C 0.396 176.637 176.300 -0.098 0.000 1.024 7 R CA -0.677 55.382 56.100 -0.068 0.000 1.025 7 R CB 0.752 31.008 30.300 -0.074 0.000 1.063 7 R HN 0.424 nan 8.270 nan 0.000 0.493 8 L N 1.806 122.996 121.223 -0.056 0.000 2.439 8 L HA 0.286 4.625 4.340 -0.001 0.000 0.259 8 L C -0.064 176.786 176.870 -0.032 0.000 1.129 8 L CA -0.748 54.075 54.840 -0.029 0.000 0.803 8 L CB 0.259 42.336 42.059 0.031 0.000 1.161 8 L HN 0.364 nan 8.230 nan 0.000 0.462 9 Y N 2.169 122.482 120.300 0.022 0.000 2.465 9 Y HA 0.103 4.652 4.550 -0.001 0.000 0.331 9 Y C -1.503 174.418 175.900 0.036 0.000 1.102 9 Y CA -1.557 56.559 58.100 0.026 0.000 1.358 9 Y CB -0.090 38.388 38.460 0.030 0.000 1.213 9 Y HN 0.328 nan 8.280 nan 0.000 0.525 10 P HA 0.072 nan 4.420 nan 0.000 0.272 10 P C -2.308 175.088 177.300 0.160 0.000 1.230 10 P CA -1.325 61.855 63.100 0.133 0.000 0.788 10 P CB 0.801 32.555 31.700 0.091 0.000 0.949 11 P HA -0.182 nan 4.420 nan 0.000 0.216 11 P C 1.689 179.146 177.300 0.262 0.000 1.157 11 P CA 1.870 65.113 63.100 0.239 0.000 0.880 11 P CB -0.306 31.518 31.700 0.206 0.000 0.791 12 S N -0.754 115.030 115.700 0.139 0.000 2.440 12 S HA -0.146 4.323 4.470 -0.001 0.000 0.238 12 S C 1.961 176.593 174.600 0.053 0.000 1.010 12 S CA 1.203 59.432 58.200 0.048 0.000 0.972 12 S CB -0.944 62.239 63.200 -0.029 0.000 0.774 12 S HN 0.193 nan 8.310 nan 0.000 0.501 13 A N 1.170 124.039 122.820 0.082 0.000 2.067 13 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 13 A C 1.897 179.467 177.584 -0.024 0.000 1.158 13 A CA 0.907 52.971 52.037 0.045 0.000 0.661 13 A CB -0.112 18.961 19.000 0.122 0.000 0.801 13 A HN 0.329 nan 8.150 nan 0.000 0.452 14 E N -1.746 118.469 120.200 0.026 0.000 2.472 14 E HA 0.060 4.409 4.350 -0.001 0.000 0.196 14 E C -0.545 175.962 176.600 -0.156 0.000 1.033 14 E CA -0.381 56.011 56.400 -0.014 0.000 0.886 14 E CB -0.103 29.675 29.700 0.130 0.000 0.944 14 E HN 0.645 nan 8.360 nan 0.000 0.492 15 Y N 4.208 124.272 120.300 -0.393 0.000 2.717 15 Y HA -0.020 4.530 4.550 -0.001 0.000 0.330 15 Y C -1.770 173.870 175.900 -0.432 0.000 1.217 15 Y CA -1.553 56.146 58.100 -0.669 0.000 1.506 15 Y CB 0.358 38.546 38.460 -0.453 0.000 1.268 15 Y HN -0.033 nan 8.280 nan 0.000 0.561 16 P HA 0.047 nan 4.420 nan 0.000 0.277 16 P C -1.166 175.867 177.300 -0.445 0.000 1.240 16 P CA -0.392 62.378 63.100 -0.549 0.000 0.798 16 P CB 0.960 32.317 31.700 -0.572 0.000 0.979 17 D N 2.162 122.405 120.400 -0.262 0.000 2.393 17 D HA 0.130 4.769 4.640 -0.001 0.000 0.232 17 D C 0.348 176.507 176.300 -0.235 0.000 1.192 17 D CA -0.122 53.783 54.000 -0.158 0.000 0.882 17 D CB -0.249 40.508 40.800 -0.070 0.000 1.038 17 D HN 0.236 nan 8.370 nan 0.000 0.499 18 L N 3.775 124.834 121.223 -0.273 0.000 2.872 18 L HA 0.294 4.634 4.340 -0.001 0.000 0.245 18 L C 2.056 178.912 176.870 -0.022 0.000 1.211 18 L CA -0.331 54.287 54.840 -0.371 0.000 1.013 18 L CB 0.164 41.951 42.059 -0.453 0.000 1.326 18 L HN 0.162 nan 8.230 nan 0.000 0.525 19 R N 0.774 121.290 120.500 0.027 0.000 2.152 19 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 19 R C 1.258 177.595 176.300 0.061 0.000 1.117 19 R CA 1.151 57.274 56.100 0.039 0.000 0.981 19 R CB -0.023 30.289 30.300 0.021 0.000 0.870 19 R HN 0.315 nan 8.270 nan 0.000 0.451 20 K N -0.440 120.030 120.400 0.118 0.000 2.399 20 K HA 0.103 4.423 4.320 -0.001 0.000 0.204 20 K C -0.513 176.067 176.600 -0.033 0.000 1.023 20 K CA -0.156 56.146 56.287 0.025 0.000 1.127 20 K CB 0.560 33.046 32.500 -0.024 0.000 0.856 20 K HN 0.151 nan 8.250 nan 0.000 0.514 21 H N 0.456 119.479 119.070 -0.079 0.000 2.551 21 H HA 0.193 4.748 4.556 -0.001 0.000 0.358 21 H C -0.257 175.016 175.328 -0.092 0.000 1.151 21 H CA -0.202 55.791 56.048 -0.092 0.000 1.374 21 H CB 0.780 30.483 29.762 -0.098 0.000 1.473 21 H HN -0.088 nan 8.280 nan 0.000 0.574 22 N N 1.722 120.408 118.700 -0.025 0.000 2.722 22 N HA 0.110 4.850 4.740 -0.001 0.000 0.242 22 N C -1.921 173.566 175.510 -0.039 0.000 1.398 22 N CA -0.654 52.368 53.050 -0.047 0.000 0.755 22 N CB -0.022 38.411 38.487 -0.090 0.000 1.268 22 N HN 0.781 nan 8.380 nan 0.000 0.522 23 N N -0.644 118.050 118.700 -0.009 0.000 2.708 23 N HA 0.295 5.035 4.740 -0.001 0.000 0.257 23 N C 0.195 175.709 175.510 0.006 0.000 1.373 23 N CA -0.741 52.307 53.050 -0.003 0.000 0.843 23 N CB 0.441 38.929 38.487 0.002 0.000 1.503 23 N HN -0.009 nan 8.380 nan 0.000 0.504 24 C N -0.516 118.802 119.300 0.029 0.000 2.413 24 C HA -0.100 4.359 4.460 -0.001 0.000 0.276 24 C C 2.591 177.647 174.990 0.111 0.000 1.248 24 C CA 0.704 59.778 59.018 0.093 0.000 1.742 24 C CB -1.052 26.747 27.740 0.098 0.000 2.017 24 C HN 0.764 nan 8.230 nan 0.000 0.481 25 M N 1.709 121.322 119.600 0.021 0.000 2.065 25 M HA -0.163 4.316 4.480 -0.001 0.000 0.259 25 M C 2.392 178.672 176.300 -0.032 0.000 1.069 25 M CA 2.593 57.876 55.300 -0.027 0.000 1.110 25 M CB -1.083 31.465 32.600 -0.087 0.000 1.328 25 M HN 0.356 nan 8.290 nan 0.000 0.405 26 A N -0.714 122.073 122.820 -0.055 0.000 1.972 26 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 26 A C 2.170 179.701 177.584 -0.088 0.000 1.169 26 A CA 2.106 54.090 52.037 -0.088 0.000 0.635 26 A CB -0.898 18.067 19.000 -0.059 0.000 0.810 26 A HN 0.652 nan 8.150 nan 0.000 0.446 27 S N -1.188 114.441 115.700 -0.119 0.000 2.515 27 S HA -0.045 4.425 4.470 -0.001 0.000 0.231 27 S C 1.317 175.632 174.600 -0.475 0.000 0.987 27 S CA 0.790 58.821 58.200 -0.282 0.000 0.936 27 S CB -0.278 62.703 63.200 -0.365 0.000 0.766 27 S HN 0.760 nan 8.310 nan 0.000 0.528 28 H N -1.069 117.995 119.070 -0.010 0.000 3.241 28 H HA 0.310 4.866 4.556 -0.001 0.000 0.260 28 H C -0.044 175.297 175.328 0.021 0.000 1.084 28 H CA -0.413 55.638 56.048 0.005 0.000 1.203 28 H CB 0.172 29.934 29.762 -0.000 0.000 1.524 28 H HN 0.223 nan 8.280 nan 0.000 0.521 29 L N 3.334 124.609 121.223 0.088 0.000 2.367 29 L HA 0.210 4.549 4.340 -0.001 0.000 0.275 29 L C 0.548 177.519 176.870 0.168 0.000 1.129 29 L CA 0.297 55.202 54.840 0.107 0.000 0.839 29 L CB 0.755 42.822 42.059 0.013 0.000 1.133 29 L HN 0.202 nan 8.230 nan 0.000 0.453 30 T N 1.459 116.145 114.554 0.220 0.000 2.883 30 T HA 0.553 4.902 4.350 -0.001 0.000 0.296 30 T C -2.230 172.580 174.700 0.183 0.000 1.117 30 T CA -1.634 60.572 62.100 0.177 0.000 1.006 30 T CB 1.583 70.505 68.868 0.090 0.000 1.191 30 T HN 0.329 nan 8.240 nan 0.000 0.508 31 P HA -0.050 nan 4.420 nan 0.000 0.216 31 P C 1.690 179.012 177.300 0.036 0.000 1.153 31 P CA 1.741 64.720 63.100 -0.202 0.000 0.858 31 P CB -0.243 31.261 31.700 -0.328 0.000 0.789 32 A N -0.736 122.104 122.820 0.034 0.000 1.877 32 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 32 A C 2.334 179.974 177.584 0.094 0.000 1.186 32 A CA 1.929 53.998 52.037 0.054 0.000 0.620 32 A CB -1.682 17.340 19.000 0.037 0.000 0.822 32 A HN 0.035 nan 8.150 nan 0.000 0.443 33 V N -1.637 118.352 119.914 0.126 0.000 2.358 33 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 33 V C 2.329 178.517 176.094 0.156 0.000 1.047 33 V CA 1.994 64.375 62.300 0.134 0.000 1.035 33 V CB -1.008 30.901 31.823 0.143 0.000 0.658 33 V HN 0.684 nan 8.190 nan 0.000 0.452 34 Y N 1.397 121.772 120.300 0.124 0.000 2.128 34 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 34 Y C 2.416 178.376 175.900 0.099 0.000 1.154 34 Y CA 1.681 59.862 58.100 0.134 0.000 1.149 34 Y CB -0.498 38.133 38.460 0.285 0.000 0.976 34 Y HN 0.162 nan 8.280 nan 0.000 0.505 35 A N 0.108 123.024 122.820 0.160 0.000 1.930 35 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 35 A C 2.315 179.902 177.584 0.006 0.000 1.175 35 A CA 1.704 53.784 52.037 0.072 0.000 0.627 35 A CB -0.738 18.316 19.000 0.091 0.000 0.815 35 A HN 0.529 nan 8.150 nan 0.000 0.443 36 R N -0.534 119.981 120.500 0.026 0.000 2.115 36 R HA 0.049 4.388 4.340 -0.001 0.000 0.230 36 R C 1.418 177.728 176.300 0.017 0.000 1.111 36 R CA 1.344 57.459 56.100 0.024 0.000 0.976 36 R CB -0.206 30.120 30.300 0.043 0.000 0.870 36 R HN 0.518 nan 8.270 nan 0.000 0.445 37 L N -0.090 121.136 121.223 0.004 0.000 2.556 37 L HA 0.060 4.399 4.340 -0.001 0.000 0.226 37 L C 2.418 179.284 176.870 -0.008 0.000 1.089 37 L CA -0.078 54.803 54.840 0.068 0.000 0.864 37 L CB 0.086 42.264 42.059 0.199 0.000 1.067 37 L HN 0.386 nan 8.230 nan 0.000 0.477 38 C N -1.668 117.490 119.300 -0.237 0.000 2.409 38 C HA -0.098 4.361 4.460 -0.001 0.000 0.288 38 C C 1.793 176.720 174.990 -0.106 0.000 1.395 38 C CA 0.295 59.121 59.018 -0.320 0.000 1.792 38 C CB -0.717 26.704 27.740 -0.532 0.000 1.847 38 C HN 0.453 nan 8.230 nan 0.000 0.534 39 D N 0.520 120.900 120.400 -0.033 0.000 2.366 39 D HA 0.106 4.745 4.640 -0.001 0.000 0.205 39 D C 0.750 177.072 176.300 0.037 0.000 1.022 39 D CA 0.421 54.423 54.000 0.004 0.000 0.868 39 D CB 0.054 40.856 40.800 0.004 0.000 0.953 39 D HN 0.647 nan 8.370 nan 0.000 0.514 40 K N 0.261 120.706 120.400 0.075 0.000 2.219 40 K HA 0.325 4.645 4.320 -0.001 0.000 0.258 40 K C 0.144 176.827 176.600 0.138 0.000 1.008 40 K CA 0.264 56.583 56.287 0.054 0.000 0.928 40 K CB 1.210 33.686 32.500 -0.040 0.000 0.983 40 K HN -0.198 nan 8.250 nan 0.000 0.484 41 T N 0.391 114.976 114.554 0.052 0.000 2.894 41 T HA 0.247 4.596 4.350 -0.001 0.000 0.309 41 T C -0.932 173.801 174.700 0.056 0.000 1.208 41 T CA -0.744 61.434 62.100 0.130 0.000 1.016 41 T CB 1.396 70.323 68.868 0.097 0.000 1.192 41 T HN 0.746 nan 8.240 nan 0.000 0.491 42 T N 1.412 116.058 114.554 0.153 0.000 2.847 42 T HA 0.453 4.802 4.350 -0.001 0.000 0.279 42 T C -1.807 172.947 174.700 0.089 0.000 0.984 42 T CA -1.515 60.644 62.100 0.097 0.000 0.988 42 T CB 0.657 69.635 68.868 0.183 0.000 1.040 42 T HN 0.256 nan 8.240 nan 0.000 0.528 43 P HA -0.054 nan 4.420 nan 0.000 0.218 43 P C 1.283 178.628 177.300 0.075 0.000 1.146 43 P CA 1.187 64.319 63.100 0.053 0.000 0.813 43 P CB -0.208 31.514 31.700 0.037 0.000 0.778 44 T N -5.847 108.767 114.554 0.101 0.000 3.163 44 T HA 0.438 4.787 4.350 -0.001 0.000 0.252 44 T C 1.347 176.143 174.700 0.159 0.000 1.056 44 T CA 0.216 62.384 62.100 0.113 0.000 0.947 44 T CB -0.553 68.375 68.868 0.101 0.000 1.016 44 T HN 0.224 nan 8.240 nan 0.000 0.554 45 G N 0.825 109.728 108.800 0.173 0.000 2.157 45 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.248 45 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.248 45 G C -0.029 175.033 174.900 0.271 0.000 0.979 45 G CA -0.225 44.988 45.100 0.187 0.000 0.650 45 G HN 0.665 nan 8.290 nan 0.000 0.529 46 W N 2.535 123.900 121.300 0.107 0.000 2.216 46 W HA 0.480 5.139 4.660 -0.001 0.000 0.326 46 W C 0.804 177.442 176.519 0.199 0.000 1.319 46 W CA 0.889 58.309 57.345 0.126 0.000 1.213 46 W CB 0.960 30.501 29.460 0.135 0.000 1.171 46 W HN 0.433 nan 8.180 nan 0.000 0.557 47 T N 2.485 116.806 114.554 -0.388 0.000 2.940 47 T HA 0.228 4.578 4.350 -0.001 0.000 0.288 47 T C 0.528 174.763 174.700 -0.775 0.000 1.045 47 T CA -0.908 61.005 62.100 -0.311 0.000 1.018 47 T CB 1.772 70.488 68.868 -0.254 0.000 1.151 47 T HN 0.418 nan 8.240 nan 0.000 0.529 48 L N 0.672 121.426 121.223 -0.781 0.000 2.017 48 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 48 L C 1.995 178.545 176.870 -0.533 0.000 1.073 48 L CA 2.062 56.365 54.840 -0.895 0.000 0.745 48 L CB -1.053 40.645 42.059 -0.601 0.000 0.894 48 L HN 0.742 nan 8.230 nan 0.000 0.432 49 D N -0.686 119.486 120.400 -0.380 0.000 2.149 49 D HA -0.223 4.417 4.640 -0.001 0.000 0.198 49 D C 2.199 178.285 176.300 -0.357 0.000 0.990 49 D CA 1.397 55.243 54.000 -0.258 0.000 0.839 49 D CB -0.057 40.641 40.800 -0.169 0.000 0.948 49 D HN 0.566 nan 8.370 nan 0.000 0.460 50 Q N -0.481 118.960 119.800 -0.598 0.000 2.167 50 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 50 Q C 2.437 178.109 176.000 -0.546 0.000 0.970 50 Q CA 0.712 56.040 55.803 -0.791 0.000 0.855 50 Q CB 0.005 27.770 28.738 -1.621 0.000 0.911 50 Q HN 0.314 nan 8.270 nan 0.000 0.438 51 C N 0.742 119.749 119.300 -0.490 0.000 2.432 51 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 51 C C 2.458 177.415 174.990 -0.055 0.000 1.249 51 C CA 0.763 59.763 59.018 -0.031 0.000 1.725 51 C CB -0.841 26.850 27.740 -0.081 0.000 2.028 51 C HN 0.632 nan 8.230 nan 0.000 0.477 52 I N -0.332 120.139 120.570 -0.166 0.000 3.684 52 I HA 0.032 4.201 4.170 -0.001 0.000 0.304 52 I C 2.222 178.279 176.117 -0.101 0.000 1.278 52 I CA 0.745 61.964 61.300 -0.136 0.000 1.272 52 I CB -0.667 37.233 38.000 -0.165 0.000 1.029 52 I HN 0.189 nan 8.210 nan 0.000 0.458 53 Q N 1.852 121.595 119.800 -0.094 0.000 2.096 53 Q HA -0.254 4.085 4.340 -0.001 0.000 0.208 53 Q C 2.329 178.312 176.000 -0.028 0.000 0.993 53 Q CA 3.139 58.902 55.803 -0.068 0.000 0.862 53 Q CB -0.823 27.879 28.738 -0.060 0.000 0.915 53 Q HN 0.552 nan 8.270 nan 0.000 0.416 54 T N -1.417 113.138 114.554 0.002 0.000 2.803 54 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 54 T C 1.544 176.248 174.700 0.008 0.000 1.052 54 T CA 1.566 63.675 62.100 0.016 0.000 1.136 54 T CB -0.660 68.231 68.868 0.039 0.000 0.864 54 T HN 0.551 nan 8.240 nan 0.000 0.467 55 G N 0.057 108.852 108.800 -0.008 0.000 2.448 55 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.218 55 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.218 55 G C 1.633 176.564 174.900 0.052 0.000 1.135 55 G CA 0.905 46.007 45.100 0.004 0.000 0.784 55 G HN 0.509 nan 8.290 nan 0.000 0.543 56 V N 1.089 120.997 119.914 -0.010 0.000 2.407 56 V HA -0.064 4.056 4.120 -0.001 0.000 0.245 56 V C 2.342 178.523 176.094 0.145 0.000 1.041 56 V CA 1.838 64.137 62.300 -0.001 0.000 1.040 56 V CB -0.250 31.503 31.823 -0.115 0.000 0.671 56 V HN 0.201 nan 8.190 nan 0.000 0.455 57 D N 0.245 120.674 120.400 0.047 0.000 2.224 57 D HA -0.037 4.603 4.640 -0.001 0.000 0.205 57 D C 0.689 176.988 176.300 -0.003 0.000 0.965 57 D CA 0.845 54.859 54.000 0.023 0.000 0.852 57 D CB -0.133 40.669 40.800 0.003 0.000 0.947 57 D HN 0.401 nan 8.370 nan 0.000 0.494 58 N N 0.612 119.306 118.700 -0.009 0.000 2.696 58 N HA 0.155 4.895 4.740 -0.001 0.000 0.246 58 N C -2.063 173.351 175.510 -0.161 0.000 1.057 58 N CA -1.070 51.931 53.050 -0.081 0.000 0.867 58 N CB 2.206 40.661 38.487 -0.053 0.000 1.141 58 N HN -0.074 nan 8.380 nan 0.000 0.517 59 P HA -0.081 nan 4.420 nan 0.000 0.215 59 P C 0.893 177.962 177.300 -0.386 0.000 1.157 59 P CA 1.283 63.984 63.100 -0.665 0.000 0.868 59 P CB 0.365 31.631 31.700 -0.725 0.000 0.788 60 G N -1.601 106.944 108.800 -0.425 0.000 2.548 60 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.208 60 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.208 60 G C -1.199 173.257 174.900 -0.739 0.000 1.308 60 G CA -0.430 44.330 45.100 -0.568 0.000 0.924 60 G HN 0.439 nan 8.290 nan 0.000 0.540 61 H N -0.609 118.433 119.070 -0.048 0.000 2.977 61 H HA 0.628 5.184 4.556 -0.001 0.000 0.350 61 H C -1.877 173.357 175.328 -0.156 0.000 1.238 61 H CA -1.105 54.905 56.048 -0.062 0.000 1.124 61 H CB 1.868 31.674 29.762 0.073 0.000 1.866 61 H HN 0.420 nan 8.280 nan 0.000 0.550 62 P HA -0.066 nan 4.420 nan 0.000 0.237 62 P C 0.195 177.217 177.300 -0.463 0.000 1.178 62 P CA 0.975 63.829 63.100 -0.409 0.000 0.766 62 P CB 0.153 31.519 31.700 -0.556 0.000 0.876 63 F N 0.239 120.237 119.950 0.080 0.000 2.789 63 F HA 0.192 4.718 4.527 -0.001 0.000 0.300 63 F C 0.828 176.663 175.800 0.058 0.000 1.132 63 F CA 0.248 58.278 58.000 0.050 0.000 1.404 63 F CB -0.300 38.712 39.000 0.022 0.000 1.114 63 F HN -0.205 nan 8.300 nan 0.000 0.584 64 I N -1.052 119.626 120.570 0.179 0.000 2.651 64 I HA 0.201 4.370 4.170 -0.001 0.000 0.287 64 I C -0.632 175.522 176.117 0.063 0.000 1.244 64 I CA -1.575 59.804 61.300 0.132 0.000 1.061 64 I CB 1.601 39.705 38.000 0.174 0.000 1.286 64 I HN -0.256 nan 8.210 nan 0.000 0.434 65 K N 4.288 124.706 120.400 0.030 0.000 2.253 65 K HA 0.659 4.979 4.320 -0.001 0.000 0.277 65 K C 0.020 176.625 176.600 0.009 0.000 1.053 65 K CA -0.287 56.002 56.287 0.004 0.000 0.892 65 K CB 0.942 33.441 32.500 -0.001 0.000 1.102 65 K HN 0.855 nan 8.250 nan 0.000 0.469 66 T N -0.614 113.939 114.554 -0.001 0.000 2.881 66 T HA 0.150 4.499 4.350 -0.001 0.000 0.278 66 T C 1.413 176.118 174.700 0.009 0.000 0.982 66 T CA -1.000 61.104 62.100 0.006 0.000 0.989 66 T CB 1.421 70.287 68.868 -0.003 0.000 1.058 66 T HN 0.204 nan 8.240 nan 0.000 0.529 67 V N 1.228 121.152 119.914 0.017 0.000 2.270 67 V HA 0.176 4.295 4.120 -0.001 0.000 0.245 67 V C 2.438 178.535 176.094 0.006 0.000 1.043 67 V CA 2.030 64.343 62.300 0.021 0.000 1.014 67 V CB -1.692 30.157 31.823 0.043 0.000 0.645 67 V HN 1.436 nan 8.190 nan 0.000 0.447 68 G N 0.389 109.193 108.800 0.007 0.000 2.141 68 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 68 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 68 G C 0.053 174.934 174.900 -0.030 0.000 0.982 68 G CA 0.434 45.530 45.100 -0.008 0.000 0.662 68 G HN 0.773 nan 8.290 nan 0.000 0.527 69 M N -1.807 117.782 119.600 -0.018 0.000 2.562 69 M HA 0.736 5.215 4.480 -0.001 0.000 0.281 69 M C -0.616 175.737 176.300 0.088 0.000 1.195 69 M CA -0.931 54.352 55.300 -0.027 0.000 0.888 69 M CB 2.240 34.713 32.600 -0.212 0.000 1.731 69 M HN 0.958 nan 8.290 nan 0.000 0.493 70 V N -0.802 119.224 119.914 0.186 0.000 3.074 70 V HA 1.063 5.183 4.120 -0.001 0.000 0.314 70 V C -0.469 175.836 176.094 0.352 0.000 1.117 70 V CA -0.403 62.048 62.300 0.251 0.000 1.014 70 V CB 1.454 33.392 31.823 0.192 0.000 1.057 70 V HN 1.240 nan 8.190 nan 0.000 0.438 71 A N 0.976 123.880 122.820 0.141 0.000 2.306 71 A HA 0.788 5.108 4.320 -0.001 0.000 0.314 71 A C 1.014 178.389 177.584 -0.348 0.000 1.164 71 A CA 0.020 51.984 52.037 -0.122 0.000 0.822 71 A CB 1.182 19.896 19.000 -0.476 0.000 1.130 71 A HN 1.767 nan 8.150 nan 0.000 0.496 72 G N 0.441 108.724 108.800 -0.862 0.000 2.662 72 G HA2 0.387 4.346 3.960 -0.001 0.000 0.212 72 G HA3 0.387 4.346 3.960 -0.001 0.000 0.212 72 G C -0.001 174.461 174.900 -0.730 0.000 1.141 72 G CA 0.930 45.082 45.100 -1.581 0.000 0.797 72 G HN 0.916 nan 8.290 nan 0.000 0.531 73 D N -2.926 117.223 120.400 -0.420 0.000 2.738 73 D HA 0.119 4.759 4.640 -0.001 0.000 0.308 73 D C 0.645 176.904 176.300 -0.069 0.000 1.311 73 D CA -0.634 53.261 54.000 -0.174 0.000 0.799 73 D CB 0.572 41.311 40.800 -0.102 0.000 1.332 73 D HN -0.092 nan 8.370 nan 0.000 0.441 74 E N -0.586 119.620 120.200 0.010 0.000 2.077 74 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 74 E C 0.956 177.590 176.600 0.057 0.000 0.989 74 E CA 1.440 57.879 56.400 0.066 0.000 0.800 74 E CB 0.085 29.826 29.700 0.068 0.000 0.746 74 E HN 0.449 nan 8.360 nan 0.000 0.452 75 E N -0.204 120.008 120.200 0.020 0.000 2.265 75 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 75 E C 1.914 178.494 176.600 -0.032 0.000 0.996 75 E CA 1.364 57.764 56.400 -0.001 0.000 0.832 75 E CB -0.278 29.422 29.700 -0.001 0.000 0.756 75 E HN 0.221 nan 8.360 nan 0.000 0.491 76 T N 0.194 114.727 114.554 -0.036 0.000 2.653 76 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 76 T C 1.216 175.748 174.700 -0.280 0.000 1.035 76 T CA 1.495 63.569 62.100 -0.042 0.000 1.154 76 T CB -0.513 68.262 68.868 -0.156 0.000 0.862 76 T HN 0.265 nan 8.240 nan 0.000 0.441 77 Y N 1.122 121.224 120.300 -0.331 0.000 2.403 77 Y HA -0.039 4.510 4.550 -0.001 0.000 0.291 77 Y C 2.512 178.308 175.900 -0.173 0.000 1.143 77 Y CA 0.863 58.722 58.100 -0.402 0.000 1.257 77 Y CB -0.139 38.130 38.460 -0.318 0.000 0.984 77 Y HN 0.355 nan 8.280 nan 0.000 0.550 78 E N -0.485 119.710 120.200 -0.008 0.000 2.079 78 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 78 E C 2.182 178.728 176.600 -0.089 0.000 0.961 78 E CA 0.806 57.191 56.400 -0.025 0.000 0.823 78 E CB -0.030 29.649 29.700 -0.035 0.000 0.789 78 E HN 0.165 nan 8.360 nan 0.000 0.459 79 V N 0.859 120.647 119.914 -0.211 0.000 2.324 79 V HA -0.230 3.890 4.120 -0.001 0.000 0.250 79 V C 1.390 177.166 176.094 -0.530 0.000 1.060 79 V CA 1.587 63.617 62.300 -0.450 0.000 1.042 79 V CB -0.449 30.933 31.823 -0.735 0.000 0.650 79 V HN 0.255 nan 8.190 nan 0.000 0.450 80 F N -0.184 119.818 119.950 0.087 0.000 2.750 80 F HA 0.554 5.080 4.527 -0.001 0.000 0.297 80 F C 1.703 177.672 175.800 0.281 0.000 1.138 80 F CA -0.099 58.017 58.000 0.194 0.000 1.346 80 F CB -0.890 38.304 39.000 0.324 0.000 0.965 80 F HN -0.001 nan 8.300 nan 0.000 0.514 81 A N -0.096 122.875 122.820 0.252 0.000 1.948 81 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 81 A C 2.034 179.754 177.584 0.227 0.000 1.177 81 A CA 2.092 54.273 52.037 0.239 0.000 0.636 81 A CB -0.492 18.580 19.000 0.120 0.000 0.815 81 A HN 0.250 nan 8.150 nan 0.000 0.449 82 D N -0.777 119.734 120.400 0.185 0.000 2.265 82 D HA -0.094 4.546 4.640 -0.001 0.000 0.208 82 D C 1.645 178.030 176.300 0.140 0.000 0.977 82 D CA 0.699 54.783 54.000 0.140 0.000 0.871 82 D CB -0.030 40.841 40.800 0.118 0.000 0.925 82 D HN 0.473 nan 8.370 nan 0.000 0.485 83 L N -1.451 119.883 121.223 0.185 0.000 2.433 83 L HA 0.057 4.396 4.340 -0.001 0.000 0.200 83 L C 1.775 178.664 176.870 0.032 0.000 1.059 83 L CA 0.234 55.122 54.840 0.080 0.000 0.835 83 L CB -0.077 41.991 42.059 0.015 0.000 1.076 83 L HN -0.112 nan 8.230 nan 0.000 0.481 84 F N 1.256 121.269 119.950 0.105 0.000 2.134 84 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 84 F C 2.264 178.124 175.800 0.100 0.000 1.097 84 F CA 1.662 59.735 58.000 0.122 0.000 1.264 84 F CB -0.292 38.823 39.000 0.191 0.000 1.001 84 F HN 0.179 nan 8.300 nan 0.000 0.479 85 D N 0.037 120.596 120.400 0.264 0.000 2.092 85 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 85 D C -0.387 175.937 176.300 0.039 0.000 0.994 85 D CA 1.549 55.639 54.000 0.150 0.000 0.828 85 D CB -1.901 38.962 40.800 0.106 0.000 0.963 85 D HN 0.177 nan 8.370 nan 0.000 0.450 86 P HA -0.087 nan 4.420 nan 0.000 0.216 86 P C 1.785 178.802 177.300 -0.472 0.000 1.150 86 P CA 0.656 63.579 63.100 -0.295 0.000 0.837 86 P CB 0.137 31.612 31.700 -0.375 0.000 0.786 87 V N -0.464 119.261 119.914 -0.315 0.000 2.307 87 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 87 V C 2.349 178.455 176.094 0.019 0.000 1.045 87 V CA 1.570 63.774 62.300 -0.160 0.000 1.024 87 V CB -1.019 30.757 31.823 -0.078 0.000 0.651 87 V HN 0.042 nan 8.190 nan 0.000 0.449 88 I N -0.329 120.320 120.570 0.132 0.000 2.208 88 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 88 I C 2.662 178.936 176.117 0.263 0.000 1.097 88 I CA 1.876 63.340 61.300 0.274 0.000 1.363 88 I CB -0.344 37.823 38.000 0.279 0.000 1.051 88 I HN 0.393 nan 8.210 nan 0.000 0.413 89 Q N 0.672 120.558 119.800 0.143 0.000 2.084 89 Q HA -0.285 4.054 4.340 -0.001 0.000 0.202 89 Q C 2.164 178.225 176.000 0.102 0.000 0.978 89 Q CA 1.905 57.784 55.803 0.126 0.000 0.844 89 Q CB -0.015 28.748 28.738 0.042 0.000 0.898 89 Q HN 0.489 nan 8.270 nan 0.000 0.426 90 E N -0.206 120.028 120.200 0.055 0.000 2.047 90 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 90 E C 2.069 178.698 176.600 0.047 0.000 0.987 90 E CA 0.919 57.367 56.400 0.080 0.000 0.799 90 E CB -0.001 29.793 29.700 0.156 0.000 0.752 90 E HN 0.067 nan 8.360 nan 0.000 0.449 91 R N 0.246 120.749 120.500 0.005 0.000 2.120 91 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 91 R C 0.869 176.971 176.300 -0.331 0.000 1.123 91 R CA 1.509 57.514 56.100 -0.157 0.000 0.975 91 R CB -0.182 29.991 30.300 -0.212 0.000 0.866 91 R HN 0.293 nan 8.270 nan 0.000 0.446 92 H N 1.714 120.824 119.070 0.066 0.000 2.524 92 H HA 0.147 4.702 4.556 -0.001 0.000 0.297 92 H C -0.454 174.932 175.328 0.096 0.000 1.115 92 H CA -0.024 56.061 56.048 0.062 0.000 1.027 92 H CB -0.708 29.074 29.762 0.034 0.000 1.591 92 H HN 0.352 nan 8.280 nan 0.000 0.543 93 N N 1.131 119.902 118.700 0.119 0.000 2.834 93 N HA -0.269 4.470 4.740 -0.001 0.000 0.306 93 N C 1.050 176.635 175.510 0.125 0.000 1.120 93 N CA 1.213 54.331 53.050 0.114 0.000 0.783 93 N CB -0.804 37.750 38.487 0.111 0.000 0.997 93 N HN 0.741 nan 8.380 nan 0.000 0.590 94 G N 0.833 109.692 108.800 0.098 0.000 2.349 94 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.213 94 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.213 94 G C -0.111 174.841 174.900 0.087 0.000 1.044 94 G CA 0.080 45.211 45.100 0.052 0.000 0.633 94 G HN 0.713 nan 8.290 nan 0.000 0.506 95 Y N 3.104 123.437 120.300 0.054 0.000 2.802 95 Y HA 0.373 4.923 4.550 -0.001 0.000 0.333 95 Y C 0.200 176.113 175.900 0.022 0.000 1.244 95 Y CA 0.688 58.812 58.100 0.040 0.000 1.558 95 Y CB 0.525 39.014 38.460 0.048 0.000 1.233 95 Y HN 0.243 nan 8.280 nan 0.000 0.547 96 D N 9.257 129.386 120.400 -0.452 0.000 2.454 96 D HA 0.254 4.894 4.640 -0.001 0.000 0.225 96 D C -1.949 174.103 176.300 -0.414 0.000 1.081 96 D CA -2.537 51.293 54.000 -0.283 0.000 0.864 96 D CB 1.329 42.014 40.800 -0.192 0.000 1.040 96 D HN 0.310 nan 8.370 nan 0.000 0.517 97 P HA -0.097 nan 4.420 nan 0.000 0.231 97 P C 0.925 178.183 177.300 -0.070 0.000 1.158 97 P CA 0.516 63.592 63.100 -0.041 0.000 0.763 97 P CB 0.411 32.178 31.700 0.112 0.000 0.805 98 R N -0.327 120.123 120.500 -0.084 0.000 2.210 98 R HA 0.047 4.386 4.340 -0.001 0.000 0.203 98 R C 1.805 178.057 176.300 -0.079 0.000 1.010 98 R CA 1.713 57.777 56.100 -0.060 0.000 1.008 98 R CB -0.111 30.167 30.300 -0.037 0.000 0.923 98 R HN 0.311 nan 8.270 nan 0.000 0.469 99 T N -3.980 110.498 114.554 -0.126 0.000 3.041 99 T HA 0.335 4.684 4.350 -0.001 0.000 0.276 99 T C 0.606 175.218 174.700 -0.145 0.000 0.948 99 T CA -0.317 61.715 62.100 -0.113 0.000 0.885 99 T CB 0.429 69.238 68.868 -0.098 0.000 1.175 99 T HN -0.153 nan 8.240 nan 0.000 0.529 100 M N 0.993 120.445 119.600 -0.247 0.000 2.762 100 M HA 0.610 5.089 4.480 -0.001 0.000 0.306 100 M C -0.747 175.483 176.300 -0.116 0.000 1.223 100 M CA -0.818 54.324 55.300 -0.264 0.000 0.896 100 M CB 2.265 34.522 32.600 -0.572 0.000 1.684 100 M HN -0.113 nan 8.290 nan 0.000 0.491 101 K N -0.021 120.395 120.400 0.027 0.000 2.375 101 K HA 0.448 4.767 4.320 -0.001 0.000 0.249 101 K C -1.521 175.227 176.600 0.246 0.000 0.942 101 K CA -0.868 55.493 56.287 0.124 0.000 0.806 101 K CB 2.330 34.862 32.500 0.052 0.000 1.227 101 K HN 0.594 nan 8.250 nan 0.000 0.430 102 H N 0.290 119.422 119.070 0.103 0.000 2.459 102 H HA 0.264 4.819 4.556 -0.001 0.000 0.332 102 H C -1.060 174.315 175.328 0.080 0.000 1.094 102 H CA -0.179 55.898 56.048 0.049 0.000 1.224 102 H CB 1.463 31.156 29.762 -0.115 0.000 1.449 102 H HN 0.526 nan 8.280 nan 0.000 0.484 103 T N 3.318 117.563 114.554 -0.515 0.000 2.797 103 T HA 0.379 4.729 4.350 -0.001 0.000 0.279 103 T C -0.452 174.062 174.700 -0.311 0.000 0.991 103 T CA -0.750 61.209 62.100 -0.235 0.000 0.979 103 T CB 0.796 69.614 68.868 -0.083 0.000 0.943 103 T HN 0.632 nan 8.240 nan 0.000 0.444 104 T N 4.205 118.766 114.554 0.011 0.000 2.845 104 T HA 0.497 4.847 4.350 -0.001 0.000 0.288 104 T C -0.894 173.863 174.700 0.096 0.000 0.980 104 T CA -0.377 61.802 62.100 0.133 0.000 1.071 104 T CB 0.932 69.929 68.868 0.215 0.000 0.941 104 T HN 0.731 nan 8.240 nan 0.000 0.487 105 D N 2.851 123.336 120.400 0.143 0.000 2.375 105 D HA 0.220 4.860 4.640 -0.001 0.000 0.241 105 D C -0.469 175.944 176.300 0.189 0.000 1.361 105 D CA -0.430 53.646 54.000 0.127 0.000 0.995 105 D CB 0.742 41.605 40.800 0.104 0.000 1.312 105 D HN 0.356 nan 8.370 nan 0.000 0.576 106 L N 2.587 123.890 121.223 0.134 0.000 3.034 106 L HA 0.279 4.619 4.340 -0.001 0.000 0.245 106 L C 0.263 177.138 176.870 0.008 0.000 1.295 106 L CA -0.253 54.645 54.840 0.096 0.000 1.068 106 L CB 0.408 42.494 42.059 0.045 0.000 1.426 106 L HN 0.194 nan 8.230 nan 0.000 0.531 107 D N 0.820 121.261 120.400 0.068 0.000 2.479 107 D HA 0.245 4.885 4.640 -0.001 0.000 0.218 107 D C 1.156 177.505 176.300 0.082 0.000 1.131 107 D CA -0.077 53.947 54.000 0.040 0.000 0.916 107 D CB 1.595 42.426 40.800 0.051 0.000 1.022 107 D HN 0.234 nan 8.370 nan 0.000 0.515 108 A N 2.585 125.399 122.820 -0.011 0.000 2.076 108 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 108 A C 2.103 179.759 177.584 0.119 0.000 1.160 108 A CA 1.622 53.698 52.037 0.066 0.000 0.653 108 A CB -0.436 18.486 19.000 -0.129 0.000 0.801 108 A HN 0.559 nan 8.150 nan 0.000 0.455 109 S N -0.179 115.558 115.700 0.061 0.000 2.507 109 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 109 S C 1.434 176.073 174.600 0.066 0.000 0.988 109 S CA 1.204 59.435 58.200 0.053 0.000 0.944 109 S CB -0.325 62.893 63.200 0.029 0.000 0.762 109 S HN 0.647 nan 8.310 nan 0.000 0.526 110 K N 0.369 120.823 120.400 0.090 0.000 2.487 110 K HA 0.229 4.549 4.320 -0.001 0.000 0.192 110 K C -0.121 176.527 176.600 0.080 0.000 1.027 110 K CA -0.063 56.271 56.287 0.079 0.000 1.054 110 K CB -0.004 32.547 32.500 0.084 0.000 0.824 110 K HN 0.376 nan 8.250 nan 0.000 0.510 111 I N 2.644 123.277 120.570 0.105 0.000 2.471 111 I HA 0.037 4.206 4.170 -0.001 0.000 0.286 111 I C 0.343 176.485 176.117 0.042 0.000 1.079 111 I CA 0.216 61.562 61.300 0.076 0.000 1.398 111 I CB 0.489 38.558 38.000 0.115 0.000 1.403 111 I HN 0.018 nan 8.210 nan 0.000 0.530 112 R N 4.093 124.606 120.500 0.021 0.000 2.460 112 R HA 0.515 4.854 4.340 -0.001 0.000 0.303 112 R C 0.557 176.857 176.300 0.000 0.000 0.968 112 R CA -0.276 55.834 56.100 0.016 0.000 0.889 112 R CB 1.723 32.035 30.300 0.020 0.000 1.123 112 R HN 0.839 nan 8.270 nan 0.000 0.455 113 S N 1.301 117.003 115.700 0.004 0.000 3.704 113 S HA -0.211 4.258 4.470 -0.001 0.000 0.630 113 S C 0.781 175.347 174.600 -0.057 0.000 2.383 113 S CA 1.748 59.944 58.200 -0.008 0.000 3.461 113 S CB -1.394 61.805 63.200 -0.001 0.000 0.276 113 S HN 1.427 nan 8.310 nan 0.000 1.191 114 G N -0.570 108.130 108.800 -0.166 0.000 2.168 114 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.197 114 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.197 114 G C -0.359 174.286 174.900 -0.424 0.000 0.997 114 G CA 0.626 45.528 45.100 -0.329 0.000 0.658 114 G HN 1.574 nan 8.290 nan 0.000 0.513 115 Y N 1.325 121.399 120.300 -0.376 0.000 2.447 115 Y HA 0.695 5.245 4.550 -0.001 0.000 0.325 115 Y C -0.195 175.607 175.900 -0.164 0.000 0.976 115 Y CA -2.501 55.450 58.100 -0.249 0.000 1.280 115 Y CB 0.082 38.489 38.460 -0.090 0.000 1.104 115 Y HN 0.050 nan 8.280 nan 0.000 0.486 116 F N 2.449 122.588 119.950 0.316 0.000 2.410 116 F HA 0.152 4.679 4.527 -0.001 0.000 0.334 116 F C 0.946 176.917 175.800 0.286 0.000 1.134 116 F CA -0.742 57.402 58.000 0.239 0.000 1.227 116 F CB 0.391 39.483 39.000 0.153 0.000 1.194 116 F HN 0.371 nan 8.300 nan 0.000 0.571 117 D N 1.849 122.511 120.400 0.438 0.000 2.363 117 D HA -0.041 4.599 4.640 -0.001 0.000 0.263 117 D C 0.649 177.144 176.300 0.325 0.000 1.258 117 D CA 0.315 54.514 54.000 0.331 0.000 0.907 117 D CB 0.294 41.310 40.800 0.359 0.000 1.107 117 D HN 0.617 nan 8.370 nan 0.000 0.495 118 E N 2.345 122.695 120.200 0.251 0.000 2.533 118 E HA -0.120 4.229 4.350 -0.001 0.000 0.201 118 E C 1.209 177.856 176.600 0.079 0.000 1.097 118 E CA 0.229 56.743 56.400 0.190 0.000 0.887 118 E CB 0.203 30.015 29.700 0.187 0.000 0.855 118 E HN 0.508 nan 8.360 nan 0.000 0.540 119 R N -1.082 119.418 120.500 0.001 0.000 2.359 119 R HA 0.078 4.417 4.340 -0.001 0.000 0.231 119 R C 0.448 176.473 176.300 -0.459 0.000 0.913 119 R CA 0.287 56.251 56.100 -0.227 0.000 1.075 119 R CB 0.218 30.325 30.300 -0.322 0.000 1.087 119 R HN 0.172 nan 8.270 nan 0.000 0.515 120 Y N -0.115 120.218 120.300 0.054 0.000 2.723 120 Y HA 0.269 4.819 4.550 -0.001 0.000 0.272 120 Y C 0.676 176.601 175.900 0.042 0.000 1.142 120 Y CA -0.403 57.719 58.100 0.037 0.000 1.217 120 Y CB 0.997 39.470 38.460 0.022 0.000 1.391 120 Y HN -0.243 nan 8.280 nan 0.000 0.479 121 V N 3.104 123.145 119.914 0.211 0.000 2.348 121 V HA 0.095 4.215 4.120 -0.001 0.000 0.270 121 V C 0.780 176.960 176.094 0.143 0.000 1.037 121 V CA -0.040 62.350 62.300 0.150 0.000 0.872 121 V CB 0.921 32.834 31.823 0.150 0.000 1.002 121 V HN 0.335 nan 8.190 nan 0.000 0.464 122 L N 3.488 124.790 121.223 0.131 0.000 2.131 122 L HA 0.111 4.451 4.340 -0.001 0.000 0.206 122 L C 0.954 177.888 176.870 0.107 0.000 1.087 122 L CA 0.839 55.749 54.840 0.117 0.000 0.767 122 L CB -0.088 42.047 42.059 0.128 0.000 0.917 122 L HN 0.807 nan 8.230 nan 0.000 0.441 123 S N -2.282 113.478 115.700 0.100 0.000 2.570 123 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 123 S C -0.766 173.851 174.600 0.029 0.000 1.149 123 S CA -0.825 57.399 58.200 0.040 0.000 0.837 123 S CB 2.301 65.478 63.200 -0.038 0.000 1.124 123 S HN -0.054 nan 8.310 nan 0.000 0.465 124 S N 0.750 116.467 115.700 0.029 0.000 2.538 124 S HA 0.884 5.353 4.470 -0.001 0.000 0.288 124 S C -0.688 173.915 174.600 0.006 0.000 1.108 124 S CA -1.023 57.206 58.200 0.049 0.000 0.971 124 S CB 1.496 64.762 63.200 0.110 0.000 1.041 124 S HN 0.962 nan 8.310 nan 0.000 0.483 125 R N -0.128 120.364 120.500 -0.013 0.000 2.680 125 R HA 0.804 5.143 4.340 -0.001 0.000 0.269 125 R C -2.282 173.981 176.300 -0.063 0.000 1.026 125 R CA -0.829 55.254 56.100 -0.029 0.000 0.889 125 R CB 0.963 31.230 30.300 -0.055 0.000 1.241 125 R HN 0.365 nan 8.270 nan 0.000 0.463 126 V N 2.542 122.401 119.914 -0.092 0.000 2.577 126 V HA 0.622 4.742 4.120 -0.001 0.000 0.303 126 V C -0.551 175.427 176.094 -0.193 0.000 1.042 126 V CA -0.741 61.410 62.300 -0.248 0.000 0.872 126 V CB 1.631 33.151 31.823 -0.505 0.000 0.998 126 V HN 0.779 nan 8.190 nan 0.000 0.423 127 R N 2.592 123.010 120.500 -0.137 0.000 2.807 127 R HA 0.857 5.197 4.340 -0.001 0.000 0.276 127 R C -1.096 175.259 176.300 0.092 0.000 0.979 127 R CA -0.114 55.990 56.100 0.007 0.000 0.928 127 R CB 2.547 32.814 30.300 -0.054 0.000 1.191 127 R HN 0.779 nan 8.270 nan 0.000 0.471 128 T N 0.284 114.932 114.554 0.156 0.000 2.665 128 T HA 0.662 5.012 4.350 -0.001 0.000 0.303 128 T C -1.408 173.282 174.700 -0.016 0.000 1.334 128 T CA -0.171 61.995 62.100 0.111 0.000 1.011 128 T CB 1.534 70.547 68.868 0.242 0.000 1.573 128 T HN 0.776 nan 8.240 nan 0.000 0.492 129 G N 1.022 109.773 108.800 -0.081 0.000 2.619 129 G HA2 0.742 4.702 3.960 -0.001 0.000 0.296 129 G HA3 0.742 4.702 3.960 -0.001 0.000 0.296 129 G C -1.810 172.930 174.900 -0.267 0.000 1.334 129 G CA -0.603 44.416 45.100 -0.135 0.000 0.934 129 G HN 0.580 nan 8.290 nan 0.000 0.476 130 R N -0.147 120.176 120.500 -0.295 0.000 2.651 130 R HA 0.667 5.007 4.340 -0.001 0.000 0.278 130 R C -1.095 175.100 176.300 -0.175 0.000 1.010 130 R CA -0.732 55.093 56.100 -0.458 0.000 0.896 130 R CB 2.022 31.740 30.300 -0.971 0.000 1.211 130 R HN 0.521 nan 8.270 nan 0.000 0.456 131 S N 2.343 118.006 115.700 -0.061 0.000 2.503 131 S HA 0.542 5.012 4.470 -0.001 0.000 0.301 131 S C 0.106 174.932 174.600 0.377 0.000 1.087 131 S CA -0.782 57.481 58.200 0.105 0.000 1.042 131 S CB 1.383 64.533 63.200 -0.084 0.000 1.043 131 S HN 0.307 nan 8.310 nan 0.000 0.489 132 I N 2.900 123.825 120.570 0.593 0.000 2.337 132 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 132 I C 0.875 177.220 176.117 0.379 0.000 1.046 132 I CA -0.280 61.253 61.300 0.388 0.000 1.324 132 I CB 0.230 38.286 38.000 0.094 0.000 1.409 132 I HN 0.657 nan 8.210 nan 0.000 0.494 133 R N 4.369 125.084 120.500 0.359 0.000 2.640 133 R HA 0.273 4.613 4.340 -0.001 0.000 0.270 133 R C 1.100 177.580 176.300 0.300 0.000 1.024 133 R CA 1.243 57.516 56.100 0.287 0.000 1.085 133 R CB 0.314 30.753 30.300 0.232 0.000 0.963 133 R HN 0.945 nan 8.270 nan 0.000 0.426 134 G N 2.930 111.861 108.800 0.218 0.000 2.194 134 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.236 134 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.236 134 G C -0.240 174.784 174.900 0.206 0.000 0.987 134 G CA 0.097 45.312 45.100 0.191 0.000 0.635 134 G HN 0.475 nan 8.290 nan 0.000 0.520 135 L N 1.544 122.905 121.223 0.231 0.000 2.346 135 L HA 0.645 4.984 4.340 -0.001 0.000 0.274 135 L C 0.615 177.605 176.870 0.199 0.000 1.007 135 L CA -0.954 53.992 54.840 0.177 0.000 0.818 135 L CB 2.084 44.188 42.059 0.077 0.000 1.284 135 L HN 0.097 nan 8.230 nan 0.000 0.424 136 S N 2.251 118.023 115.700 0.121 0.000 2.579 136 S HA 0.359 4.828 4.470 -0.001 0.000 0.275 136 S C 0.117 174.793 174.600 0.127 0.000 1.345 136 S CA -0.555 57.678 58.200 0.056 0.000 1.031 136 S CB 0.466 63.656 63.200 -0.015 0.000 0.892 136 S HN 0.290 nan 8.310 nan 0.000 0.529 137 L N 2.731 123.916 121.223 -0.064 0.000 2.466 137 L HA 0.189 4.528 4.340 -0.001 0.000 0.257 137 L C -1.400 175.431 176.870 -0.065 0.000 1.189 137 L CA -1.858 52.905 54.840 -0.128 0.000 0.813 137 L CB -0.213 41.707 42.059 -0.232 0.000 1.118 137 L HN 0.410 nan 8.230 nan 0.000 0.471 138 P HA -0.158 nan 4.420 nan 0.000 0.218 138 P C -1.541 175.762 177.300 0.005 0.000 1.152 138 P CA 1.609 64.729 63.100 0.033 0.000 0.857 138 P CB -0.626 31.108 31.700 0.057 0.000 0.787 139 P HA -0.045 nan 4.420 nan 0.000 0.221 139 P C 0.947 178.200 177.300 -0.078 0.000 1.150 139 P CA 1.712 64.791 63.100 -0.035 0.000 0.800 139 P CB -0.305 31.359 31.700 -0.060 0.000 0.787 140 A N -1.459 121.190 122.820 -0.286 0.000 2.358 140 A HA 0.139 4.459 4.320 -0.001 0.000 0.223 140 A C 0.950 178.520 177.584 -0.023 0.000 1.218 140 A CA -0.052 51.870 52.037 -0.191 0.000 0.942 140 A CB -0.975 17.651 19.000 -0.624 0.000 1.005 140 A HN 0.348 nan 8.150 nan 0.000 0.514 141 C N 1.845 121.134 119.300 -0.018 0.000 2.657 141 C HA 0.525 4.985 4.460 -0.001 0.000 0.420 141 C C 1.191 176.211 174.990 0.050 0.000 1.323 141 C CA -0.027 59.009 59.018 0.030 0.000 1.894 141 C CB -0.858 26.912 27.740 0.049 0.000 2.681 141 C HN 0.629 nan 8.230 nan 0.000 0.613 142 T N 1.197 115.781 114.554 0.050 0.000 2.770 142 T HA 0.335 4.684 4.350 -0.001 0.000 0.281 142 T C 1.100 175.822 174.700 0.037 0.000 0.981 142 T CA -0.418 61.713 62.100 0.052 0.000 0.955 142 T CB 0.531 69.429 68.868 0.051 0.000 1.060 142 T HN 0.795 nan 8.240 nan 0.000 0.531 143 R N -0.001 120.519 120.500 0.034 0.000 2.081 143 R HA -0.009 4.330 4.340 -0.001 0.000 0.235 143 R C 2.796 179.100 176.300 0.007 0.000 1.131 143 R CA 1.345 57.457 56.100 0.020 0.000 0.960 143 R CB -0.904 29.408 30.300 0.021 0.000 0.856 143 R HN 0.809 nan 8.270 nan 0.000 0.436 144 A N 1.129 123.957 122.820 0.013 0.000 1.902 144 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 144 A C 1.876 179.459 177.584 -0.002 0.000 1.181 144 A CA 1.369 53.411 52.037 0.008 0.000 0.623 144 A CB -0.315 18.697 19.000 0.020 0.000 0.818 144 A HN 0.318 nan 8.150 nan 0.000 0.443 145 E N -0.880 119.324 120.200 0.006 0.000 2.077 145 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 145 E C 2.332 178.897 176.600 -0.058 0.000 0.989 145 E CA 1.075 57.471 56.400 -0.007 0.000 0.800 145 E CB -0.159 29.553 29.700 0.020 0.000 0.746 145 E HN 0.575 nan 8.360 nan 0.000 0.452 146 R N 0.980 121.455 120.500 -0.041 0.000 2.075 146 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 146 R C 2.196 178.442 176.300 -0.091 0.000 1.126 146 R CA 1.152 57.214 56.100 -0.063 0.000 0.963 146 R CB 0.052 30.339 30.300 -0.021 0.000 0.858 146 R HN 0.013 nan 8.270 nan 0.000 0.435 147 R N -0.170 120.290 120.500 -0.066 0.000 2.148 147 R HA -0.133 4.207 4.340 -0.001 0.000 0.227 147 R C 2.033 178.269 176.300 -0.107 0.000 1.103 147 R CA 1.344 57.402 56.100 -0.070 0.000 0.983 147 R CB -0.075 30.200 30.300 -0.041 0.000 0.874 147 R HN 0.190 nan 8.270 nan 0.000 0.451 148 E N 0.403 120.532 120.200 -0.120 0.000 2.072 148 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 148 E C 1.798 178.213 176.600 -0.307 0.000 0.982 148 E CA 0.904 57.204 56.400 -0.167 0.000 0.803 148 E CB -0.019 29.620 29.700 -0.102 0.000 0.755 148 E HN -0.011 nan 8.360 nan 0.000 0.453 149 V N 1.187 120.907 119.914 -0.324 0.000 2.287 149 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 149 V C 2.450 178.348 176.094 -0.325 0.000 1.053 149 V CA 2.330 64.380 62.300 -0.416 0.000 1.027 149 V CB -0.555 30.978 31.823 -0.484 0.000 0.646 149 V HN 0.423 nan 8.190 nan 0.000 0.447 150 E N 0.705 120.767 120.200 -0.230 0.000 2.051 150 E HA -0.271 4.078 4.350 -0.001 0.000 0.192 150 E C 2.454 178.897 176.600 -0.261 0.000 0.991 150 E CA 1.648 57.929 56.400 -0.199 0.000 0.799 150 E CB -0.122 29.517 29.700 -0.102 0.000 0.748 150 E HN 0.713 nan 8.360 nan 0.000 0.449 151 R N 0.099 120.460 120.500 -0.231 0.000 2.115 151 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 151 R C 2.246 178.378 176.300 -0.280 0.000 1.111 151 R CA 1.180 57.146 56.100 -0.224 0.000 0.976 151 R CB -0.590 29.620 30.300 -0.149 0.000 0.870 151 R HN 0.060 nan 8.270 nan 0.000 0.445 152 V N 1.493 121.173 119.914 -0.390 0.000 2.270 152 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 152 V C 2.526 178.383 176.094 -0.396 0.000 1.043 152 V CA 1.522 63.516 62.300 -0.510 0.000 1.014 152 V CB -0.124 31.122 31.823 -0.962 0.000 0.645 152 V HN 0.149 nan 8.190 nan 0.000 0.447 153 V N -0.327 119.366 119.914 -0.368 0.000 2.295 153 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 153 V C 2.418 178.303 176.094 -0.348 0.000 1.049 153 V CA 1.954 64.068 62.300 -0.309 0.000 1.024 153 V CB -0.369 31.303 31.823 -0.251 0.000 0.648 153 V HN 0.405 nan 8.190 nan 0.000 0.447 154 V N 0.224 119.898 119.914 -0.400 0.000 2.490 154 V HA -0.261 3.858 4.120 -0.001 0.000 0.250 154 V C 2.175 178.092 176.094 -0.295 0.000 1.061 154 V CA 2.141 64.169 62.300 -0.453 0.000 1.064 154 V CB -0.727 30.754 31.823 -0.570 0.000 0.670 154 V HN 0.566 nan 8.190 nan 0.000 0.461 155 D N 0.263 120.519 120.400 -0.240 0.000 2.144 155 D HA -0.068 4.572 4.640 -0.001 0.000 0.200 155 D C 2.206 178.413 176.300 -0.156 0.000 0.978 155 D CA 1.468 55.370 54.000 -0.164 0.000 0.833 155 D CB -0.285 40.437 40.800 -0.131 0.000 0.961 155 D HN 0.435 nan 8.370 nan 0.000 0.470 156 A N 0.560 123.263 122.820 -0.195 0.000 1.855 156 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 156 A C 2.291 179.751 177.584 -0.207 0.000 1.191 156 A CA 0.877 52.805 52.037 -0.181 0.000 0.613 156 A CB -0.849 18.032 19.000 -0.197 0.000 0.829 156 A HN 0.203 nan 8.150 nan 0.000 0.442 157 L N 0.751 121.783 121.223 -0.318 0.000 2.079 157 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 157 L C 2.804 179.578 176.870 -0.159 0.000 1.081 157 L CA 1.672 56.247 54.840 -0.442 0.000 0.752 157 L CB -0.677 40.844 42.059 -0.897 0.000 0.896 157 L HN 0.625 nan 8.230 nan 0.000 0.433 158 S N -0.421 115.225 115.700 -0.090 0.000 2.547 158 S HA -0.051 4.419 4.470 -0.001 0.000 0.235 158 S C 1.703 176.311 174.600 0.013 0.000 0.980 158 S CA 0.696 58.906 58.200 0.016 0.000 0.941 158 S CB -0.322 62.873 63.200 -0.008 0.000 0.763 158 S HN 0.441 nan 8.310 nan 0.000 0.532 159 G N 0.620 109.405 108.800 -0.025 0.000 3.088 159 G HA2 0.359 4.319 3.960 -0.001 0.000 0.217 159 G HA3 0.359 4.319 3.960 -0.001 0.000 0.217 159 G C 0.299 175.201 174.900 0.003 0.000 1.159 159 G CA -0.490 44.600 45.100 -0.016 0.000 0.760 159 G HN 0.463 nan 8.290 nan 0.000 0.550 160 L N 0.665 121.905 121.223 0.027 0.000 2.426 160 L HA 0.375 4.715 4.340 -0.001 0.000 0.271 160 L C 0.349 177.274 176.870 0.091 0.000 1.169 160 L CA 0.168 55.046 54.840 0.063 0.000 0.836 160 L CB 1.061 43.199 42.059 0.131 0.000 1.112 160 L HN 0.035 nan 8.230 nan 0.000 0.465 161 K N 0.660 121.098 120.400 0.064 0.000 2.349 161 K HA 0.725 5.044 4.320 -0.001 0.000 0.243 161 K C 0.305 176.935 176.600 0.049 0.000 1.058 161 K CA -0.228 56.092 56.287 0.056 0.000 0.871 161 K CB 1.721 34.239 32.500 0.029 0.000 1.337 161 K HN 0.693 nan 8.250 nan 0.000 0.469 162 G N 1.555 110.379 108.800 0.040 0.000 2.556 162 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.283 162 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.283 162 G C 0.329 175.254 174.900 0.042 0.000 1.177 162 G CA 0.704 45.822 45.100 0.030 0.000 0.978 162 G HN 0.884 nan 8.290 nan 0.000 0.554 163 D N 0.962 121.380 120.400 0.029 0.000 2.363 163 D HA 0.080 4.720 4.640 -0.001 0.000 0.226 163 D C 2.215 178.551 176.300 0.061 0.000 1.020 163 D CA 0.832 54.854 54.000 0.036 0.000 0.892 163 D CB -0.026 40.783 40.800 0.014 0.000 0.900 163 D HN 0.483 nan 8.370 nan 0.000 0.531 164 L N 0.097 121.367 121.223 0.080 0.000 2.640 164 L HA 0.316 4.656 4.340 -0.001 0.000 0.230 164 L C 1.170 178.241 176.870 0.335 0.000 1.123 164 L CA -0.340 54.607 54.840 0.178 0.000 0.900 164 L CB 0.097 42.206 42.059 0.084 0.000 1.146 164 L HN -0.044 nan 8.230 nan 0.000 0.484 165 A N 0.293 123.240 122.820 0.212 0.000 2.462 165 A HA 0.538 4.857 4.320 -0.001 0.000 0.243 165 A C 0.533 178.220 177.584 0.170 0.000 1.076 165 A CA 0.708 52.879 52.037 0.224 0.000 0.773 165 A CB 0.206 19.279 19.000 0.122 0.000 1.010 165 A HN 0.305 nan 8.150 nan 0.000 0.493 166 G N 0.444 109.358 108.800 0.189 0.000 2.731 166 G HA2 0.616 4.575 3.960 -0.001 0.000 0.309 166 G HA3 0.616 4.575 3.960 -0.001 0.000 0.309 166 G C -0.943 173.844 174.900 -0.189 0.000 1.273 166 G CA -0.563 44.402 45.100 -0.226 0.000 0.798 166 G HN 0.939 nan 8.290 nan 0.000 0.509 167 R N -1.292 118.872 120.500 -0.560 0.000 2.725 167 R HA 0.610 4.950 4.340 -0.001 0.000 0.277 167 R C -2.069 174.022 176.300 -0.348 0.000 0.987 167 R CA -0.776 55.098 56.100 -0.377 0.000 0.901 167 R CB 2.118 32.143 30.300 -0.459 0.000 1.207 167 R HN 0.590 nan 8.270 nan 0.000 0.463 168 Y N 2.960 123.129 120.300 -0.217 0.000 2.409 168 Y HA 0.485 5.035 4.550 -0.001 0.000 0.339 168 Y C -1.754 174.002 175.900 -0.240 0.000 1.033 168 Y CA -0.712 57.390 58.100 0.004 0.000 1.094 168 Y CB 1.286 39.855 38.460 0.182 0.000 1.210 168 Y HN 0.520 nan 8.280 nan 0.000 0.456 169 Y N 4.236 124.116 120.300 -0.701 0.000 2.361 169 Y HA 0.556 5.106 4.550 -0.001 0.000 0.337 169 Y C -0.235 175.191 175.900 -0.791 0.000 0.965 169 Y CA -1.193 56.580 58.100 -0.544 0.000 1.091 169 Y CB 1.487 39.775 38.460 -0.286 0.000 1.182 169 Y HN 0.396 nan 8.280 nan 0.000 0.450 170 R N 3.368 123.667 120.500 -0.336 0.000 2.254 170 R HA 0.325 4.665 4.340 -0.001 0.000 0.318 170 R C 0.790 176.996 176.300 -0.156 0.000 1.031 170 R CA -0.349 55.620 56.100 -0.218 0.000 0.905 170 R CB 0.917 31.188 30.300 -0.048 0.000 1.050 170 R HN 0.858 nan 8.270 nan 0.000 0.456 171 L N 1.573 122.678 121.223 -0.197 0.000 2.127 171 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 171 L C 2.271 179.065 176.870 -0.127 0.000 1.089 171 L CA 1.634 56.356 54.840 -0.198 0.000 0.757 171 L CB -0.523 41.369 42.059 -0.279 0.000 0.899 171 L HN 0.691 nan 8.230 nan 0.000 0.434 172 S N -0.165 115.468 115.700 -0.112 0.000 2.481 172 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 172 S C 1.214 175.790 174.600 -0.041 0.000 0.996 172 S CA 0.816 58.974 58.200 -0.071 0.000 0.942 172 S CB -0.205 62.956 63.200 -0.066 0.000 0.768 172 S HN 0.734 nan 8.310 nan 0.000 0.520 173 E N -0.084 120.094 120.200 -0.037 0.000 2.812 173 E HA 0.351 4.701 4.350 -0.001 0.000 0.211 173 E C -0.089 176.505 176.600 -0.010 0.000 0.986 173 E CA -0.469 55.920 56.400 -0.018 0.000 1.119 173 E CB -0.104 29.590 29.700 -0.010 0.000 1.046 173 E HN 0.455 nan 8.360 nan 0.000 0.474 174 M N 3.079 122.667 119.600 -0.020 0.000 2.200 174 M HA 0.109 4.588 4.480 -0.001 0.000 0.355 174 M C 0.288 176.586 176.300 -0.003 0.000 1.283 174 M CA 0.080 55.379 55.300 -0.002 0.000 1.124 174 M CB 0.970 33.545 32.600 -0.043 0.000 1.625 174 M HN 0.188 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 0.247 4.597 4.350 -0.001 0.000 0.284 175 T C 0.731 175.427 174.700 -0.007 0.000 1.004 175 T CA -0.551 61.552 62.100 0.005 0.000 1.021 175 T CB 0.869 69.746 68.868 0.015 0.000 1.013 175 T HN 0.801 nan 8.240 nan 0.000 0.527 176 E N 0.524 120.717 120.200 -0.010 0.000 2.153 176 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 176 E C 2.388 178.975 176.600 -0.022 0.000 0.988 176 E CA 1.075 57.464 56.400 -0.019 0.000 0.811 176 E CB -0.354 29.337 29.700 -0.015 0.000 0.746 176 E HN 0.782 nan 8.360 nan 0.000 0.466 177 A N 1.666 124.479 122.820 -0.011 0.000 1.858 177 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 177 A C 1.959 179.533 177.584 -0.017 0.000 1.190 177 A CA 1.523 53.553 52.037 -0.011 0.000 0.617 177 A CB -0.440 18.562 19.000 0.003 0.000 0.827 177 A HN 0.158 nan 8.150 nan 0.000 0.443 178 E N -0.678 119.522 120.200 0.001 0.000 2.085 178 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 178 E C 2.273 178.812 176.600 -0.101 0.000 0.994 178 E CA 1.370 57.765 56.400 -0.009 0.000 0.801 178 E CB -0.241 29.508 29.700 0.082 0.000 0.743 178 E HN 0.809 nan 8.360 nan 0.000 0.453 179 Q N 0.885 120.635 119.800 -0.084 0.000 2.096 179 Q HA -0.298 4.041 4.340 -0.001 0.000 0.204 179 Q C 2.278 178.216 176.000 -0.104 0.000 0.982 179 Q CA 1.762 57.501 55.803 -0.107 0.000 0.850 179 Q CB 0.014 28.706 28.738 -0.077 0.000 0.901 179 Q HN 0.071 nan 8.270 nan 0.000 0.422 180 Q N 0.361 120.113 119.800 -0.080 0.000 2.050 180 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 180 Q C 1.904 177.839 176.000 -0.109 0.000 0.980 180 Q CA 2.150 57.905 55.803 -0.081 0.000 0.840 180 Q CB -0.322 28.380 28.738 -0.060 0.000 0.898 180 Q HN 0.383 nan 8.270 nan 0.000 0.424 181 Q N -0.129 119.607 119.800 -0.107 0.000 2.061 181 Q HA -0.102 4.237 4.340 -0.001 0.000 0.204 181 Q C 1.938 177.824 176.000 -0.189 0.000 0.984 181 Q CA 1.803 57.529 55.803 -0.130 0.000 0.846 181 Q CB -0.437 28.250 28.738 -0.085 0.000 0.902 181 Q HN 0.551 nan 8.270 nan 0.000 0.421 182 L N -0.397 120.715 121.223 -0.186 0.000 2.131 182 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 182 L C 2.284 179.065 176.870 -0.149 0.000 1.092 182 L CA 0.829 55.569 54.840 -0.167 0.000 0.759 182 L CB -0.382 41.573 42.059 -0.173 0.000 0.903 182 L HN 0.282 nan 8.230 nan 0.000 0.435 183 I N -0.434 120.048 120.570 -0.146 0.000 2.353 183 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 183 I C 1.959 177.910 176.117 -0.276 0.000 1.119 183 I CA 0.976 62.199 61.300 -0.129 0.000 1.417 183 I CB -0.351 37.596 38.000 -0.089 0.000 1.078 183 I HN 0.250 nan 8.210 nan 0.000 0.421 184 D N 0.907 121.125 120.400 -0.303 0.000 2.144 184 D HA -0.159 4.481 4.640 -0.001 0.000 0.200 184 D C 1.587 177.521 176.300 -0.609 0.000 0.978 184 D CA 1.185 54.944 54.000 -0.401 0.000 0.833 184 D CB -0.286 40.359 40.800 -0.258 0.000 0.961 184 D HN 0.314 nan 8.370 nan 0.000 0.470 185 D N -0.103 119.946 120.400 -0.584 0.000 2.347 185 D HA -0.082 4.557 4.640 -0.001 0.000 0.215 185 D C 0.101 175.989 176.300 -0.686 0.000 0.976 185 D CA 0.484 53.998 54.000 -0.811 0.000 0.884 185 D CB 0.094 40.105 40.800 -1.314 0.000 0.915 185 D HN 0.331 nan 8.370 nan 0.000 0.526 186 H N -1.273 117.667 119.070 -0.216 0.000 2.880 186 H HA -0.168 4.387 4.556 -0.001 0.000 0.304 186 H C 0.276 175.837 175.328 0.389 0.000 1.259 186 H CA 0.283 56.369 56.048 0.062 0.000 1.153 186 H CB -1.910 27.896 29.762 0.074 0.000 1.395 186 H HN 0.212 nan 8.280 nan 0.000 0.420 187 F N -0.756 119.326 119.950 0.221 0.000 2.727 187 F HA 0.202 4.729 4.527 -0.001 0.000 0.302 187 F C 1.356 177.404 175.800 0.414 0.000 1.107 187 F CA -0.380 57.828 58.000 0.346 0.000 1.277 187 F CB 0.235 39.348 39.000 0.189 0.000 1.079 187 F HN 0.074 nan 8.300 nan 0.000 0.594 188 L N 1.065 122.491 121.223 0.339 0.000 2.436 188 L HA 0.381 4.721 4.340 -0.001 0.000 0.265 188 L C -0.496 176.376 176.870 0.003 0.000 1.168 188 L CA -0.389 54.465 54.840 0.023 0.000 0.815 188 L CB 0.478 42.497 42.059 -0.068 0.000 1.109 188 L HN 0.016 nan 8.230 nan 0.000 0.462 189 F N 0.224 120.012 119.950 -0.270 0.000 2.599 189 F HA 0.809 5.336 4.527 -0.001 0.000 0.311 189 F C -1.140 174.587 175.800 -0.122 0.000 1.076 189 F CA -1.242 56.542 58.000 -0.360 0.000 0.937 189 F CB 0.910 39.304 39.000 -1.011 0.000 1.282 189 F HN 0.519 nan 8.300 nan 0.000 0.460 190 D N -0.623 119.872 120.400 0.160 0.000 2.727 190 D HA 0.297 4.936 4.640 -0.001 0.000 0.264 190 D C -1.372 174.843 176.300 -0.141 0.000 1.101 190 D CA -1.245 52.815 54.000 0.099 0.000 1.122 190 D CB 0.595 41.382 40.800 -0.021 0.000 1.390 190 D HN 0.755 nan 8.370 nan 0.000 0.606 191 K N 0.213 120.231 120.400 -0.637 0.000 2.511 191 K HA 0.090 4.409 4.320 -0.001 0.000 0.280 191 K C -2.197 173.972 176.600 -0.719 0.000 1.008 191 K CA -0.800 54.613 56.287 -1.455 0.000 1.050 191 K CB -0.110 31.731 32.500 -1.099 0.000 0.889 191 K HN 0.160 nan 8.250 nan 0.000 0.484 192 P HA -0.094 nan 4.420 nan 0.000 0.268 192 P C 0.150 177.324 177.300 -0.211 0.000 1.205 192 P CA -0.239 62.689 63.100 -0.287 0.000 0.771 192 P CB 0.877 32.462 31.700 -0.192 0.000 0.858 193 V N -0.224 119.616 119.914 -0.122 0.000 3.572 193 V HA 0.127 4.246 4.120 -0.001 0.000 0.260 193 V C 0.900 176.967 176.094 -0.045 0.000 1.324 193 V CA 0.278 62.527 62.300 -0.085 0.000 1.068 193 V CB -0.334 31.449 31.823 -0.067 0.000 0.837 193 V HN 0.491 nan 8.190 nan 0.000 0.450 194 S N 3.738 119.420 115.700 -0.029 0.000 2.575 194 S HA 0.149 4.618 4.470 -0.001 0.000 0.295 194 S C -0.482 174.115 174.600 -0.006 0.000 1.267 194 S CA -0.157 58.040 58.200 -0.006 0.000 1.074 194 S CB 0.838 64.043 63.200 0.009 0.000 0.829 194 S HN 0.530 nan 8.310 nan 0.000 0.497 195 P HA -0.073 nan 4.420 nan 0.000 0.226 195 P C 1.372 178.677 177.300 0.008 0.000 1.153 195 P CA 0.773 63.873 63.100 0.001 0.000 0.777 195 P CB 0.023 31.723 31.700 -0.000 0.000 0.794 196 L N -1.637 119.593 121.223 0.012 0.000 2.141 196 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 196 L C 2.293 179.181 176.870 0.031 0.000 1.094 196 L CA 0.966 55.818 54.840 0.020 0.000 0.763 196 L CB -0.781 41.293 42.059 0.024 0.000 0.908 196 L HN 0.007 nan 8.230 nan 0.000 0.437 197 L N -0.543 120.695 121.223 0.026 0.000 2.168 197 L HA -0.047 4.292 4.340 -0.001 0.000 0.203 197 L C 2.845 179.735 176.870 0.034 0.000 1.078 197 L CA 1.979 56.839 54.840 0.032 0.000 0.780 197 L CB -1.142 40.928 42.059 0.019 0.000 0.939 197 L HN 0.326 nan 8.230 nan 0.000 0.451 198 T N -3.209 111.354 114.554 0.015 0.000 2.867 198 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 198 T C 1.862 176.583 174.700 0.035 0.000 1.057 198 T CA 0.938 63.048 62.100 0.018 0.000 1.136 198 T CB -0.451 68.414 68.868 -0.006 0.000 0.874 198 T HN 0.169 nan 8.240 nan 0.000 0.466 199 A N 1.402 124.241 122.820 0.031 0.000 2.067 199 A HA 0.539 4.858 4.320 -0.001 0.000 0.219 199 A C 2.455 180.074 177.584 0.059 0.000 1.158 199 A CA 1.151 53.209 52.037 0.035 0.000 0.661 199 A CB -0.904 18.109 19.000 0.022 0.000 0.801 199 A HN 0.762 nan 8.150 nan 0.000 0.452 200 A N -1.513 121.353 122.820 0.077 0.000 2.307 200 A HA 0.439 4.759 4.320 -0.001 0.000 0.218 200 A C 1.628 179.302 177.584 0.151 0.000 1.228 200 A CA 0.945 53.056 52.037 0.123 0.000 0.857 200 A CB -0.998 18.073 19.000 0.118 0.000 0.897 200 A HN 1.767 nan 8.150 nan 0.000 0.495 201 G N -0.745 108.127 108.800 0.120 0.000 2.160 201 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.251 201 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.251 201 G C 0.634 175.609 174.900 0.124 0.000 1.008 201 G CA 0.628 45.805 45.100 0.128 0.000 0.724 201 G HN 0.449 nan 8.290 nan 0.000 0.514 202 M N -0.275 119.392 119.600 0.110 0.000 2.628 202 M HA 0.335 4.814 4.480 -0.001 0.000 0.232 202 M C 2.032 178.435 176.300 0.172 0.000 1.128 202 M CA 1.127 56.501 55.300 0.124 0.000 1.040 202 M CB 0.362 33.022 32.600 0.099 0.000 1.608 202 M HN 0.528 nan 8.290 nan 0.000 0.507 203 A N 0.047 122.958 122.820 0.151 0.000 2.508 203 A HA 0.282 4.602 4.320 -0.001 0.000 0.257 203 A C 0.486 178.226 177.584 0.260 0.000 1.226 203 A CA -0.449 51.706 52.037 0.197 0.000 0.947 203 A CB 0.181 19.185 19.000 0.008 0.000 1.079 203 A HN 0.282 nan 8.150 nan 0.000 0.531 204 R N 1.402 122.023 120.500 0.202 0.000 2.698 204 R HA 0.174 4.513 4.340 -0.001 0.000 0.266 204 R C -0.134 176.283 176.300 0.194 0.000 1.026 204 R CA 0.713 56.915 56.100 0.171 0.000 1.102 204 R CB 0.041 30.420 30.300 0.132 0.000 0.978 204 R HN 0.369 nan 8.270 nan 0.000 0.436 205 D N -0.562 119.932 120.400 0.157 0.000 3.070 205 D HA -0.262 4.378 4.640 -0.001 0.000 0.220 205 D C -0.509 175.874 176.300 0.139 0.000 1.176 205 D CA 0.898 54.971 54.000 0.122 0.000 0.924 205 D CB -0.795 40.049 40.800 0.073 0.000 1.124 205 D HN 0.555 nan 8.370 nan 0.000 0.411 206 W N 2.513 123.837 121.300 0.039 0.000 2.257 206 W HA 0.065 4.725 4.660 -0.001 0.000 0.337 206 W C -1.317 175.218 176.519 0.027 0.000 1.321 206 W CA -0.228 57.141 57.345 0.040 0.000 1.267 206 W CB 0.303 29.788 29.460 0.041 0.000 1.187 206 W HN 0.010 nan 8.180 nan 0.000 0.565 207 P HA -0.004 nan 4.420 nan 0.000 0.259 207 P C -0.077 176.922 177.300 -0.501 0.000 1.530 207 P CA -0.033 62.536 63.100 -0.886 0.000 1.022 207 P CB -0.062 31.279 31.700 -0.597 0.000 1.514 208 D N 1.725 121.976 120.400 -0.249 0.000 2.581 208 D HA 0.015 4.655 4.640 -0.001 0.000 0.238 208 D C 0.974 177.178 176.300 -0.160 0.000 1.145 208 D CA 1.279 55.191 54.000 -0.146 0.000 0.866 208 D CB 0.498 41.260 40.800 -0.063 0.000 1.151 208 D HN 0.246 nan 8.370 nan 0.000 0.500 209 A N 3.446 126.200 122.820 -0.110 0.000 2.979 209 A HA -0.239 4.080 4.320 -0.001 0.000 0.260 209 A C 0.309 177.855 177.584 -0.063 0.000 1.282 209 A CA 1.029 53.027 52.037 -0.066 0.000 0.971 209 A CB -1.008 17.958 19.000 -0.057 0.000 1.124 209 A HN 0.627 nan 8.150 nan 0.000 0.826 210 R N -0.312 120.093 120.500 -0.158 0.000 2.486 210 R HA 0.724 5.064 4.340 -0.001 0.000 0.286 210 R C 0.479 176.790 176.300 0.017 0.000 0.999 210 R CA 0.251 56.298 56.100 -0.088 0.000 0.993 210 R CB 1.106 31.217 30.300 -0.315 0.000 1.084 210 R HN 1.134 nan 8.270 nan 0.000 0.487 211 G N 0.646 109.566 108.800 0.200 0.000 2.649 211 G HA2 0.633 4.593 3.960 -0.001 0.000 0.290 211 G HA3 0.633 4.593 3.960 -0.001 0.000 0.290 211 G C -1.316 173.720 174.900 0.226 0.000 1.426 211 G CA -0.703 44.432 45.100 0.058 0.000 0.794 211 G HN 0.368 nan 8.290 nan 0.000 0.483 212 I N -0.288 120.298 120.570 0.026 0.000 2.582 212 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 212 I C -1.429 174.950 176.117 0.438 0.000 1.066 212 I CA -0.548 60.949 61.300 0.329 0.000 1.053 212 I CB 2.700 40.810 38.000 0.184 0.000 1.241 212 I HN 0.658 nan 8.210 nan 0.000 0.421 213 W N 6.973 128.480 121.300 0.344 0.000 2.998 213 W HA 0.600 5.259 4.660 -0.001 0.000 0.335 213 W C -1.352 175.269 176.519 0.170 0.000 1.110 213 W CA -0.219 57.287 57.345 0.269 0.000 1.230 213 W CB 1.224 30.869 29.460 0.307 0.000 1.405 213 W HN 0.630 nan 8.180 nan 0.000 0.493 214 H N 2.057 120.734 119.070 -0.656 0.000 3.012 214 H HA 0.502 5.058 4.556 -0.001 0.000 0.367 214 H C -0.475 174.145 175.328 -1.179 0.000 1.211 214 H CA -1.239 54.354 56.048 -0.758 0.000 1.139 214 H CB 0.658 30.221 29.762 -0.331 0.000 1.838 214 H HN 0.426 nan 8.280 nan 0.000 0.550 215 N N 1.309 119.670 118.700 -0.565 0.000 2.354 215 N HA -0.011 4.728 4.740 -0.001 0.000 0.246 215 N C 0.209 175.755 175.510 0.060 0.000 1.285 215 N CA -0.331 52.559 53.050 -0.268 0.000 0.925 215 N CB 0.327 38.860 38.487 0.077 0.000 1.174 215 N HN 0.744 nan 8.380 nan 0.000 0.478 216 N N 0.264 118.993 118.700 0.049 0.000 2.149 216 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 216 N C 0.848 176.424 175.510 0.110 0.000 1.019 216 N CA 1.467 54.579 53.050 0.103 0.000 0.857 216 N CB -0.230 38.295 38.487 0.063 0.000 0.997 216 N HN 0.855 nan 8.380 nan 0.000 0.426 217 E N 1.312 121.568 120.200 0.092 0.000 2.494 217 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 217 E C -0.437 176.221 176.600 0.097 0.000 1.074 217 E CA -0.004 56.445 56.400 0.081 0.000 0.867 217 E CB -0.219 29.522 29.700 0.069 0.000 0.924 217 E HN 0.099 nan 8.360 nan 0.000 0.502 218 K N 0.618 121.090 120.400 0.121 0.000 3.148 218 K HA -0.177 4.142 4.320 -0.001 0.000 0.267 218 K C 0.272 177.005 176.600 0.221 0.000 0.996 218 K CA 0.750 57.139 56.287 0.170 0.000 0.737 218 K CB -2.047 30.532 32.500 0.132 0.000 1.308 218 K HN 0.470 nan 8.250 nan 0.000 0.470 219 S N -0.970 114.841 115.700 0.185 0.000 2.666 219 S HA 0.263 4.733 4.470 -0.001 0.000 0.239 219 S C -0.232 174.542 174.600 0.289 0.000 1.031 219 S CA -0.569 57.749 58.200 0.197 0.000 1.015 219 S CB 0.324 63.617 63.200 0.153 0.000 0.981 219 S HN 0.273 nan 8.310 nan 0.000 0.547 220 F N 1.736 121.716 119.950 0.050 0.000 2.579 220 F HA 0.649 5.176 4.527 -0.001 0.000 0.325 220 F C -1.216 174.623 175.800 0.066 0.000 1.162 220 F CA -1.526 56.536 58.000 0.104 0.000 0.946 220 F CB 1.628 40.756 39.000 0.213 0.000 1.211 220 F HN 0.103 nan 8.300 nan 0.000 0.447 221 L N 7.053 128.100 121.223 -0.294 0.000 2.365 221 L HA 0.667 5.007 4.340 -0.001 0.000 0.273 221 L C -1.305 175.392 176.870 -0.287 0.000 1.000 221 L CA -0.723 53.921 54.840 -0.328 0.000 0.819 221 L CB 1.973 43.682 42.059 -0.585 0.000 1.284 221 L HN 0.556 nan 8.230 nan 0.000 0.418 222 I N 3.011 123.613 120.570 0.053 0.000 2.499 222 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 222 I C -1.355 174.996 176.117 0.389 0.000 1.048 222 I CA -0.527 60.815 61.300 0.070 0.000 1.062 222 I CB 2.132 40.157 38.000 0.042 0.000 1.238 222 I HN 0.488 nan 8.210 nan 0.000 0.426 223 W N 6.109 127.462 121.300 0.089 0.000 2.391 223 W HA 0.492 5.152 4.660 -0.001 0.000 0.311 223 W C -0.499 176.071 176.519 0.085 0.000 1.087 223 W CA -0.979 56.454 57.345 0.147 0.000 1.209 223 W CB 1.422 30.864 29.460 -0.030 0.000 1.273 223 W HN -0.009 nan 8.180 nan 0.000 0.482 224 V N 5.505 125.650 119.914 0.385 0.000 2.370 224 V HA 0.184 4.303 4.120 -0.001 0.000 0.279 224 V C 0.334 176.513 176.094 0.142 0.000 1.029 224 V CA -0.899 61.539 62.300 0.229 0.000 0.870 224 V CB 0.953 32.932 31.823 0.260 0.000 0.984 224 V HN 0.654 nan 8.190 nan 0.000 0.451 225 N N 2.744 121.495 118.700 0.084 0.000 2.754 225 N HA -0.176 4.563 4.740 -0.001 0.000 0.248 225 N C 0.864 176.394 175.510 0.034 0.000 1.093 225 N CA 1.380 54.466 53.050 0.061 0.000 0.699 225 N CB -0.397 38.104 38.487 0.022 0.000 1.016 225 N HN 0.926 nan 8.380 nan 0.000 0.552 226 E N 1.081 121.254 120.200 -0.046 0.000 2.402 226 E HA -0.006 4.344 4.350 -0.001 0.000 0.261 226 E C 0.986 177.609 176.600 0.038 0.000 0.823 226 E CA 0.495 56.826 56.400 -0.115 0.000 1.205 226 E CB 0.096 29.439 29.700 -0.594 0.000 1.431 226 E HN 0.536 nan 8.360 nan 0.000 0.518 227 E N 0.219 120.429 120.200 0.018 0.000 2.444 227 E HA 0.179 4.528 4.350 -0.001 0.000 0.191 227 E C -0.429 176.194 176.600 0.039 0.000 1.041 227 E CA -0.061 56.370 56.400 0.051 0.000 0.883 227 E CB 0.582 30.315 29.700 0.055 0.000 1.024 227 E HN 0.035 nan 8.360 nan 0.000 0.470 228 D N -0.974 119.449 120.400 0.038 0.000 2.710 228 D HA 0.110 4.749 4.640 -0.001 0.000 0.276 228 D C 0.119 176.469 176.300 0.082 0.000 1.267 228 D CA -0.650 53.353 54.000 0.005 0.000 0.772 228 D CB 0.651 41.441 40.800 -0.016 0.000 1.299 228 D HN 0.027 nan 8.370 nan 0.000 0.421 229 H N -0.391 118.674 119.070 -0.009 0.000 2.319 229 H HA -0.053 4.503 4.556 -0.001 0.000 0.297 229 H C 0.700 176.020 175.328 -0.014 0.000 1.097 229 H CA 1.614 57.652 56.048 -0.016 0.000 1.285 229 H CB 0.385 30.135 29.762 -0.021 0.000 1.368 229 H HN 0.326 nan 8.280 nan 0.000 0.495 230 T N -1.230 113.385 114.554 0.103 0.000 2.916 230 T HA 0.521 4.870 4.350 -0.001 0.000 0.305 230 T C -0.806 173.891 174.700 -0.006 0.000 1.119 230 T CA -1.276 60.848 62.100 0.040 0.000 1.008 230 T CB 3.049 71.905 68.868 -0.019 0.000 1.129 230 T HN 0.009 nan 8.240 nan 0.000 0.480 231 R N 1.965 122.474 120.500 0.015 0.000 2.409 231 R HA 0.614 4.954 4.340 -0.001 0.000 0.313 231 R C -1.150 175.065 176.300 -0.143 0.000 0.953 231 R CA -0.745 55.326 56.100 -0.048 0.000 0.849 231 R CB 1.856 32.156 30.300 0.000 0.000 1.171 231 R HN 0.652 nan 8.270 nan 0.000 0.458 232 V N 5.616 125.431 119.914 -0.165 0.000 2.398 232 V HA 0.544 4.663 4.120 -0.001 0.000 0.286 232 V C 0.346 176.358 176.094 -0.137 0.000 1.026 232 V CA -0.579 61.579 62.300 -0.237 0.000 0.868 232 V CB 1.614 33.286 31.823 -0.251 0.000 0.982 232 V HN 0.554 nan 8.190 nan 0.000 0.443 233 I N 3.400 123.811 120.570 -0.264 0.000 2.533 233 I HA 0.465 4.635 4.170 -0.001 0.000 0.290 233 I C -0.231 175.897 176.117 0.019 0.000 1.056 233 I CA -0.290 60.940 61.300 -0.116 0.000 1.057 233 I CB 2.251 40.081 38.000 -0.283 0.000 1.240 233 I HN 0.557 nan 8.210 nan 0.000 0.423 234 S N 8.035 123.877 115.700 0.237 0.000 2.478 234 S HA 0.845 5.314 4.470 -0.001 0.000 0.312 234 S C -0.572 174.125 174.600 0.162 0.000 1.094 234 S CA -0.641 57.765 58.200 0.344 0.000 1.081 234 S CB 0.653 64.152 63.200 0.499 0.000 1.007 234 S HN 0.622 nan 8.310 nan 0.000 0.475 235 M N 2.786 122.472 119.600 0.143 0.000 2.575 235 M HA 0.725 5.205 4.480 -0.001 0.000 0.284 235 M C -1.476 174.883 176.300 0.098 0.000 1.253 235 M CA -0.697 54.657 55.300 0.090 0.000 0.861 235 M CB 2.121 34.764 32.600 0.073 0.000 1.733 235 M HN 0.525 nan 8.290 nan 0.000 0.462 236 E N 0.714 120.954 120.200 0.066 0.000 2.388 236 E HA 0.390 4.739 4.350 -0.001 0.000 0.280 236 E C -1.785 174.843 176.600 0.047 0.000 1.019 236 E CA -0.861 55.575 56.400 0.059 0.000 0.806 236 E CB 3.309 33.034 29.700 0.040 0.000 1.246 236 E HN 0.643 nan 8.360 nan 0.000 0.443 237 K N 0.691 121.122 120.400 0.051 0.000 2.185 237 K HA 0.602 4.921 4.320 -0.001 0.000 0.271 237 K C 0.268 176.903 176.600 0.059 0.000 1.013 237 K CA 0.627 56.946 56.287 0.053 0.000 0.943 237 K CB 1.194 33.727 32.500 0.054 0.000 0.998 237 K HN 0.748 nan 8.250 nan 0.000 0.468 238 G N 0.318 109.165 108.800 0.078 0.000 2.500 238 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.209 238 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.209 238 G C 0.095 175.069 174.900 0.123 0.000 1.283 238 G CA -0.476 44.685 45.100 0.102 0.000 0.960 238 G HN 0.734 nan 8.290 nan 0.000 0.528 239 G N -0.684 108.192 108.800 0.127 0.000 4.100 239 G HA2 0.415 4.375 3.960 -0.001 0.000 0.294 239 G HA3 0.415 4.375 3.960 -0.001 0.000 0.294 239 G C 0.267 175.065 174.900 -0.169 0.000 1.040 239 G CA 0.638 45.856 45.100 0.197 0.000 0.829 239 G HN 0.778 nan 8.290 nan 0.000 0.505 240 N N 1.127 119.583 118.700 -0.406 0.000 3.245 240 N HA 0.125 4.864 4.740 -0.001 0.000 0.296 240 N C 1.874 177.192 175.510 -0.320 0.000 1.254 240 N CA -0.518 52.124 53.050 -0.681 0.000 1.190 240 N CB 0.220 38.300 38.487 -0.678 0.000 1.460 240 N HN 0.141 nan 8.380 nan 0.000 0.538 241 M N 1.792 121.214 119.600 -0.296 0.000 2.144 241 M HA -0.218 4.262 4.480 -0.001 0.000 0.260 241 M C 1.984 178.226 176.300 -0.097 0.000 1.067 241 M CA 1.805 57.013 55.300 -0.153 0.000 1.095 241 M CB -0.200 32.270 32.600 -0.215 0.000 1.365 241 M HN 0.276 nan 8.290 nan 0.000 0.406 242 K N -0.685 119.623 120.400 -0.152 0.000 2.032 242 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 242 K C 2.353 178.970 176.600 0.030 0.000 1.048 242 K CA 1.837 58.108 56.287 -0.026 0.000 0.927 242 K CB -0.264 32.207 32.500 -0.049 0.000 0.712 242 K HN 0.420 nan 8.250 nan 0.000 0.441 243 R N 0.208 120.684 120.500 -0.040 0.000 2.092 243 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 243 R C 2.057 178.377 176.300 0.034 0.000 1.119 243 R CA 1.042 57.134 56.100 -0.012 0.000 0.970 243 R CB -0.044 30.227 30.300 -0.048 0.000 0.864 243 R HN 0.055 nan 8.270 nan 0.000 0.440 244 V N 0.687 120.627 119.914 0.044 0.000 2.343 244 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 244 V C 1.978 178.190 176.094 0.197 0.000 1.051 244 V CA 1.781 64.142 62.300 0.101 0.000 1.036 244 V CB -0.601 31.266 31.823 0.074 0.000 0.654 244 V HN 0.320 nan 8.190 nan 0.000 0.451 245 F N 1.020 120.976 119.950 0.010 0.000 2.259 245 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 245 F C 2.296 178.172 175.800 0.127 0.000 1.088 245 F CA 1.478 59.509 58.000 0.051 0.000 1.358 245 F CB -0.205 38.790 39.000 -0.008 0.000 1.040 245 F HN 0.259 nan 8.300 nan 0.000 0.505 246 E N -0.258 119.961 120.200 0.033 0.000 2.072 246 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 246 E C 2.295 178.835 176.600 -0.099 0.000 0.985 246 E CA 0.983 57.331 56.400 -0.086 0.000 0.801 246 E CB -0.255 29.428 29.700 -0.028 0.000 0.750 246 E HN 0.339 nan 8.360 nan 0.000 0.452 247 R N 0.319 120.796 120.500 -0.038 0.000 2.092 247 R HA -0.156 4.184 4.340 -0.001 0.000 0.231 247 R C 2.182 178.405 176.300 -0.129 0.000 1.119 247 R CA 1.043 57.078 56.100 -0.108 0.000 0.970 247 R CB -0.273 29.992 30.300 -0.060 0.000 0.864 247 R HN 0.135 nan 8.270 nan 0.000 0.440 248 F N 0.707 120.597 119.950 -0.099 0.000 2.046 248 F HA -0.307 4.220 4.527 -0.001 0.000 0.297 248 F C 2.174 177.908 175.800 -0.111 0.000 1.123 248 F CA 1.824 59.839 58.000 0.025 0.000 1.199 248 F CB -0.647 38.407 39.000 0.091 0.000 0.972 248 F HN 0.067 nan 8.300 nan 0.000 0.474 249 C N 0.500 119.692 119.300 -0.181 0.000 2.425 249 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 249 C C 2.839 177.684 174.990 -0.241 0.000 1.280 249 C CA 1.239 60.077 59.018 -0.300 0.000 1.744 249 C CB -1.370 26.138 27.740 -0.387 0.000 1.989 249 C HN 0.507 nan 8.230 nan 0.000 0.491 250 R N 0.774 121.140 120.500 -0.222 0.000 2.066 250 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 250 R C 2.354 178.519 176.300 -0.225 0.000 1.131 250 R CA 1.767 57.749 56.100 -0.197 0.000 0.955 250 R CB -0.652 29.538 30.300 -0.183 0.000 0.851 250 R HN 0.563 nan 8.270 nan 0.000 0.432 251 G N 0.703 109.293 108.800 -0.350 0.000 2.418 251 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 251 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 251 G C 1.430 176.283 174.900 -0.078 0.000 1.158 251 G CA 0.474 45.362 45.100 -0.353 0.000 0.771 251 G HN 0.217 nan 8.290 nan 0.000 0.545 252 L N -0.200 120.946 121.223 -0.127 0.000 2.046 252 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 252 L C 2.985 179.829 176.870 -0.044 0.000 1.077 252 L CA 1.252 56.024 54.840 -0.114 0.000 0.747 252 L CB -0.217 41.653 42.059 -0.314 0.000 0.896 252 L HN 0.191 nan 8.230 nan 0.000 0.432 253 K N -0.640 119.709 120.400 -0.085 0.000 2.097 253 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 253 K C 2.032 178.593 176.600 -0.065 0.000 1.050 253 K CA 0.988 57.238 56.287 -0.062 0.000 0.938 253 K CB 0.011 32.465 32.500 -0.077 0.000 0.718 253 K HN 0.055 nan 8.250 nan 0.000 0.442 254 E N 0.826 120.981 120.200 -0.075 0.000 2.072 254 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 254 E C 1.828 178.386 176.600 -0.070 0.000 0.985 254 E CA 0.823 57.180 56.400 -0.072 0.000 0.801 254 E CB -0.096 29.558 29.700 -0.076 0.000 0.750 254 E HN -0.036 nan 8.360 nan 0.000 0.452 255 V N 0.807 120.690 119.914 -0.051 0.000 2.343 255 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 255 V C 2.412 178.444 176.094 -0.104 0.000 1.051 255 V CA 2.135 64.400 62.300 -0.059 0.000 1.036 255 V CB -0.477 31.346 31.823 -0.000 0.000 0.654 255 V HN 0.377 nan 8.190 nan 0.000 0.451 256 E N 0.050 120.186 120.200 -0.106 0.000 2.106 256 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 256 E C 2.496 178.952 176.600 -0.241 0.000 0.984 256 E CA 0.978 57.183 56.400 -0.324 0.000 0.806 256 E CB -0.109 29.457 29.700 -0.223 0.000 0.750 256 E HN 0.362 nan 8.360 nan 0.000 0.458 257 R N 0.414 120.829 120.500 -0.143 0.000 2.073 257 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 257 R C 2.486 178.723 176.300 -0.104 0.000 1.134 257 R CA 1.255 57.288 56.100 -0.111 0.000 0.952 257 R CB -0.390 29.861 30.300 -0.082 0.000 0.850 257 R HN 0.309 nan 8.270 nan 0.000 0.433 258 L N 0.918 122.079 121.223 -0.104 0.000 2.083 258 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 258 L C 2.453 179.271 176.870 -0.087 0.000 1.083 258 L CA 1.145 55.931 54.840 -0.090 0.000 0.752 258 L CB -0.405 41.597 42.059 -0.095 0.000 0.899 258 L HN 0.314 nan 8.230 nan 0.000 0.433 259 I N -3.560 116.935 120.570 -0.125 0.000 2.716 259 I HA -0.156 4.014 4.170 -0.001 0.000 0.259 259 I C 2.162 178.278 176.117 -0.002 0.000 1.172 259 I CA 0.902 62.156 61.300 -0.076 0.000 1.478 259 I CB -0.384 37.526 38.000 -0.151 0.000 1.104 259 I HN 0.236 nan 8.210 nan 0.000 0.439 260 Q N 1.333 121.085 119.800 -0.081 0.000 2.297 260 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 260 Q C 1.911 177.889 176.000 -0.037 0.000 0.962 260 Q CA 1.286 57.052 55.803 -0.063 0.000 0.879 260 Q CB -0.098 28.577 28.738 -0.104 0.000 0.947 260 Q HN 0.650 nan 8.270 nan 0.000 0.462 261 E N 0.487 120.668 120.200 -0.032 0.000 2.204 261 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 261 E C 1.160 177.759 176.600 -0.001 0.000 0.989 261 E CA 0.576 56.961 56.400 -0.025 0.000 0.824 261 E CB 0.372 30.054 29.700 -0.029 0.000 0.756 261 E HN 0.084 nan 8.360 nan 0.000 0.477 262 R N -1.013 119.516 120.500 0.048 0.000 2.427 262 R HA 0.166 4.505 4.340 -0.001 0.000 0.262 262 R C 0.903 177.234 176.300 0.052 0.000 0.943 262 R CA 0.648 56.806 56.100 0.097 0.000 1.081 262 R CB 0.831 31.248 30.300 0.196 0.000 1.166 262 R HN 0.270 nan 8.270 nan 0.000 0.534 263 G N 0.255 109.035 108.800 -0.034 0.000 2.157 263 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.239 263 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.239 263 G C -0.452 174.258 174.900 -0.317 0.000 0.982 263 G CA -0.121 44.855 45.100 -0.206 0.000 0.650 263 G HN 0.265 nan 8.290 nan 0.000 0.527 264 W N 0.589 121.838 121.300 -0.086 0.000 2.509 264 W HA 0.764 5.424 4.660 -0.001 0.000 0.351 264 W C 0.564 177.008 176.519 -0.125 0.000 1.107 264 W CA -0.753 56.542 57.345 -0.083 0.000 1.264 264 W CB 0.926 30.336 29.460 -0.083 0.000 1.312 264 W HN 0.134 nan 8.180 nan 0.000 0.608 265 E N 0.422 120.727 120.200 0.175 0.000 2.392 265 E HA 0.458 4.808 4.350 -0.001 0.000 0.269 265 E C -1.371 175.333 176.600 0.173 0.000 0.924 265 E CA -1.153 55.276 56.400 0.049 0.000 0.784 265 E CB 1.811 31.558 29.700 0.079 0.000 1.292 265 E HN 0.015 nan 8.360 nan 0.000 0.447 266 F N 0.964 121.018 119.950 0.174 0.000 2.371 266 F HA 0.319 4.846 4.527 -0.001 0.000 0.329 266 F C 0.751 176.713 175.800 0.270 0.000 1.107 266 F CA -0.722 57.405 58.000 0.212 0.000 1.137 266 F CB 0.553 39.701 39.000 0.246 0.000 1.214 266 F HN 0.211 nan 8.300 nan 0.000 0.536 267 M N 2.503 122.382 119.600 0.464 0.000 2.184 267 M HA 0.126 4.605 4.480 -0.001 0.000 0.351 267 M C -1.083 175.459 176.300 0.403 0.000 1.395 267 M CA 0.521 56.019 55.300 0.330 0.000 1.117 267 M CB 0.378 33.098 32.600 0.200 0.000 1.708 267 M HN 0.712 nan 8.290 nan 0.000 0.468 268 W N 5.400 126.747 121.300 0.078 0.000 3.363 268 W HA 0.464 5.124 4.660 -0.001 0.000 0.306 268 W C -1.830 174.642 176.519 -0.080 0.000 1.253 268 W CA -0.540 56.763 57.345 -0.070 0.000 1.195 268 W CB 1.233 30.601 29.460 -0.154 0.000 1.366 268 W HN 0.723 nan 8.180 nan 0.000 0.551 269 N N 1.049 119.096 118.700 -1.089 0.000 2.591 269 N HA 0.234 4.973 4.740 -0.001 0.000 0.263 269 N C -0.030 174.510 175.510 -1.617 0.000 1.308 269 N CA -0.360 52.072 53.050 -1.031 0.000 0.837 269 N CB 1.402 39.632 38.487 -0.430 0.000 1.548 269 N HN 0.582 nan 8.380 nan 0.000 0.493 270 E N -0.128 119.456 120.200 -1.027 0.000 2.338 270 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 270 E C 1.130 177.543 176.600 -0.312 0.000 1.007 270 E CA 0.810 56.841 56.400 -0.615 0.000 0.849 270 E CB -0.132 29.469 29.700 -0.165 0.000 0.774 270 E HN 0.730 nan 8.360 nan 0.000 0.506 271 R N 0.712 121.042 120.500 -0.283 0.000 2.223 271 R HA 0.152 4.492 4.340 -0.001 0.000 0.198 271 R C 1.675 177.916 176.300 -0.100 0.000 0.984 271 R CA 0.450 56.490 56.100 -0.101 0.000 1.018 271 R CB -0.023 30.232 30.300 -0.076 0.000 0.945 271 R HN 0.196 nan 8.270 nan 0.000 0.479 272 L N 0.419 121.441 121.223 -0.334 0.000 2.858 272 L HA 0.379 4.719 4.340 -0.001 0.000 0.251 272 L C 0.843 177.353 176.870 -0.600 0.000 1.149 272 L CA 0.132 54.712 54.840 -0.433 0.000 0.955 272 L CB 0.788 42.561 42.059 -0.476 0.000 1.289 272 L HN 0.521 nan 8.230 nan 0.000 0.542 273 G N 0.226 108.602 108.800 -0.707 0.000 2.547 273 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.271 273 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.271 273 G C -0.492 174.005 174.900 -0.672 0.000 1.209 273 G CA -0.193 44.477 45.100 -0.716 0.000 0.959 273 G HN 0.042 nan 8.290 nan 0.000 0.563 274 Y N 0.515 120.765 120.300 -0.085 0.000 2.359 274 Y HA 0.534 5.084 4.550 -0.001 0.000 0.330 274 Y C 1.366 177.169 175.900 -0.162 0.000 1.143 274 Y CA -0.088 58.017 58.100 0.008 0.000 1.318 274 Y CB 0.583 39.069 38.460 0.044 0.000 1.234 274 Y HN 0.444 nan 8.280 nan 0.000 0.522 275 I N 5.338 125.925 120.570 0.028 0.000 2.331 275 I HA 0.298 4.468 4.170 -0.001 0.000 0.292 275 I C -0.372 175.731 176.117 -0.023 0.000 0.998 275 I CA -0.095 61.148 61.300 -0.095 0.000 1.267 275 I CB 0.543 38.481 38.000 -0.104 0.000 1.386 275 I HN 0.410 nan 8.210 nan 0.000 0.476 276 L N 3.892 125.102 121.223 -0.022 0.000 2.277 276 L HA 0.362 4.702 4.340 -0.001 0.000 0.254 276 L C 1.316 178.234 176.870 0.079 0.000 1.044 276 L CA -0.534 54.305 54.840 -0.001 0.000 0.842 276 L CB 2.046 44.103 42.059 -0.003 0.000 1.422 276 L HN 0.575 nan 8.230 nan 0.000 0.422 277 T N -2.081 112.493 114.554 0.032 0.000 2.904 277 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 277 T C 0.549 175.337 174.700 0.148 0.000 1.059 277 T CA 0.551 62.688 62.100 0.061 0.000 1.137 277 T CB -0.059 68.803 68.868 -0.009 0.000 0.879 277 T HN 0.447 nan 8.240 nan 0.000 0.467 278 C N 2.456 121.846 119.300 0.149 0.000 2.295 278 C HA 0.624 5.083 4.460 -0.001 0.000 0.331 278 C C -1.352 173.783 174.990 0.242 0.000 1.280 278 C CA -2.090 57.038 59.018 0.183 0.000 1.746 278 C CB 1.156 28.971 27.740 0.125 0.000 2.328 278 C HN 0.329 nan 8.230 nan 0.000 0.521 279 P HA -0.141 nan 4.420 nan 0.000 0.220 279 P C 1.512 179.015 177.300 0.339 0.000 1.144 279 P CA 1.827 65.163 63.100 0.392 0.000 0.800 279 P CB 0.068 32.043 31.700 0.459 0.000 0.772 280 S N -2.065 113.774 115.700 0.231 0.000 2.481 280 S HA -0.028 4.441 4.470 -0.001 0.000 0.231 280 S C 1.501 176.235 174.600 0.223 0.000 0.996 280 S CA 0.687 58.995 58.200 0.179 0.000 0.942 280 S CB -0.827 62.408 63.200 0.059 0.000 0.768 280 S HN 0.091 nan 8.310 nan 0.000 0.520 281 N N 1.013 119.804 118.700 0.152 0.000 2.235 281 N HA 0.297 5.037 4.740 -0.001 0.000 0.209 281 N C -0.376 175.138 175.510 0.006 0.000 1.122 281 N CA -0.120 52.981 53.050 0.084 0.000 0.845 281 N CB -0.067 38.456 38.487 0.059 0.000 1.004 281 N HN 0.283 nan 8.380 nan 0.000 0.499 282 L N 0.024 121.212 121.223 -0.058 0.000 2.468 282 L HA 0.232 4.572 4.340 -0.001 0.000 0.253 282 L C 1.921 178.569 176.870 -0.369 0.000 1.237 282 L CA 1.101 55.788 54.840 -0.255 0.000 0.823 282 L CB -0.662 41.169 42.059 -0.379 0.000 1.124 282 L HN 0.430 nan 8.230 nan 0.000 0.504 283 G N 0.236 108.711 108.800 -0.540 0.000 4.026 283 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.309 283 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.309 283 G C 0.823 175.485 174.900 -0.396 0.000 1.411 283 G CA 1.238 45.790 45.100 -0.913 0.000 1.037 283 G HN 0.942 nan 8.290 nan 0.000 0.687 284 T N -1.280 113.218 114.554 -0.094 0.000 2.990 284 T HA 0.459 4.809 4.350 -0.001 0.000 0.249 284 T C 2.569 177.353 174.700 0.140 0.000 1.039 284 T CA 1.629 63.847 62.100 0.197 0.000 1.036 284 T CB 0.367 69.376 68.868 0.236 0.000 0.994 284 T HN 2.608 nan 8.240 nan 0.000 0.489 285 G N 1.696 110.526 108.800 0.050 0.000 2.296 285 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.282 285 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.282 285 G C -0.100 174.838 174.900 0.063 0.000 1.014 285 G CA 0.643 45.770 45.100 0.045 0.000 0.812 285 G HN 0.802 nan 8.290 nan 0.000 0.508 286 L N -0.161 121.106 121.223 0.075 0.000 2.289 286 L HA 0.741 5.080 4.340 -0.001 0.000 0.285 286 L C 0.454 177.328 176.870 0.007 0.000 1.049 286 L CA -0.926 53.946 54.840 0.055 0.000 0.804 286 L CB 0.831 42.937 42.059 0.077 0.000 1.195 286 L HN 0.078 nan 8.230 nan 0.000 0.428 287 R N 4.716 125.200 120.500 -0.026 0.000 2.412 287 R HA 0.557 4.897 4.340 -0.001 0.000 0.304 287 R C -1.296 174.958 176.300 -0.077 0.000 1.066 287 R CA -0.523 55.556 56.100 -0.035 0.000 0.923 287 R CB 1.615 31.906 30.300 -0.016 0.000 1.156 287 R HN 0.726 nan 8.270 nan 0.000 0.513 288 A N 1.895 124.663 122.820 -0.087 0.000 2.288 288 A HA 0.828 5.147 4.320 -0.001 0.000 0.320 288 A C -0.143 177.412 177.584 -0.047 0.000 1.217 288 A CA -0.397 51.575 52.037 -0.107 0.000 0.840 288 A CB 1.541 20.445 19.000 -0.160 0.000 1.179 288 A HN 0.754 nan 8.150 nan 0.000 0.504 289 G N -0.206 108.579 108.800 -0.025 0.000 2.645 289 G HA2 0.737 4.696 3.960 -0.001 0.000 0.292 289 G HA3 0.737 4.696 3.960 -0.001 0.000 0.292 289 G C -0.952 173.959 174.900 0.018 0.000 1.415 289 G CA 0.170 45.273 45.100 0.005 0.000 0.785 289 G HN 1.903 nan 8.290 nan 0.000 0.483 290 V N -3.206 116.726 119.914 0.030 0.000 3.130 290 V HA 0.699 4.818 4.120 -0.001 0.000 0.310 290 V C -0.957 175.239 176.094 0.170 0.000 1.158 290 V CA -1.162 61.163 62.300 0.041 0.000 1.029 290 V CB 1.728 33.517 31.823 -0.056 0.000 1.057 290 V HN 0.880 nan 8.190 nan 0.000 0.436 291 H N 1.686 120.775 119.070 0.033 0.000 2.541 291 H HA 0.689 5.244 4.556 -0.001 0.000 0.316 291 H C -0.893 174.466 175.328 0.052 0.000 1.043 291 H CA -0.399 55.676 56.048 0.045 0.000 1.232 291 H CB 1.853 31.633 29.762 0.031 0.000 1.406 291 H HN 0.711 nan 8.280 nan 0.000 0.469 292 I N 3.329 124.006 120.570 0.179 0.000 2.608 292 I HA 0.239 4.408 4.170 -0.001 0.000 0.295 292 I C -0.878 175.342 176.117 0.171 0.000 1.049 292 I CA -0.971 60.419 61.300 0.150 0.000 1.063 292 I CB 1.624 39.683 38.000 0.098 0.000 1.248 292 I HN 0.424 nan 8.210 nan 0.000 0.424 293 K N 7.622 128.120 120.400 0.163 0.000 2.250 293 K HA 0.429 4.748 4.320 -0.001 0.000 0.280 293 K C -0.900 175.820 176.600 0.200 0.000 1.098 293 K CA -0.042 56.330 56.287 0.142 0.000 0.916 293 K CB 0.513 33.061 32.500 0.080 0.000 1.209 293 K HN 0.501 nan 8.250 nan 0.000 0.461 294 L N 6.108 127.441 121.223 0.183 0.000 2.784 294 L HA 0.218 4.557 4.340 -0.001 0.000 0.241 294 L C -1.556 175.338 176.870 0.040 0.000 1.352 294 L CA -1.449 53.439 54.840 0.080 0.000 0.911 294 L CB 0.730 42.762 42.059 -0.045 0.000 1.227 294 L HN 0.448 nan 8.230 nan 0.000 0.501 295 P HA -0.196 nan 4.420 nan 0.000 0.214 295 P C 1.546 178.833 177.300 -0.022 0.000 1.163 295 P CA 1.428 64.539 63.100 0.020 0.000 0.883 295 P CB 0.597 32.308 31.700 0.018 0.000 0.788 296 L N -1.342 119.863 121.223 -0.029 0.000 2.007 296 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 296 L C 2.798 179.597 176.870 -0.118 0.000 1.073 296 L CA 0.819 55.627 54.840 -0.053 0.000 0.744 296 L CB -1.284 40.756 42.059 -0.031 0.000 0.898 296 L HN -0.058 nan 8.230 nan 0.000 0.435 297 L N 0.430 121.545 121.223 -0.180 0.000 2.127 297 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 297 L C 2.703 179.231 176.870 -0.569 0.000 1.089 297 L CA 2.143 56.798 54.840 -0.309 0.000 0.757 297 L CB -0.673 41.184 42.059 -0.338 0.000 0.899 297 L HN 0.377 nan 8.230 nan 0.000 0.434 298 S N -1.911 113.436 115.700 -0.588 0.000 2.474 298 S HA -0.141 4.328 4.470 -0.001 0.000 0.235 298 S C 1.791 176.270 174.600 -0.201 0.000 0.997 298 S CA 0.840 58.668 58.200 -0.620 0.000 0.949 298 S CB -0.482 62.648 63.200 -0.117 0.000 0.766 298 S HN 0.581 nan 8.310 nan 0.000 0.517 299 K N 0.823 121.148 120.400 -0.125 0.000 2.367 299 K HA 0.173 4.493 4.320 -0.001 0.000 0.194 299 K C 0.185 176.776 176.600 -0.016 0.000 1.027 299 K CA -0.053 56.214 56.287 -0.034 0.000 1.075 299 K CB 0.126 32.612 32.500 -0.022 0.000 0.845 299 K HN 0.405 nan 8.250 nan 0.000 0.529 300 D N 0.837 121.217 120.400 -0.034 0.000 2.345 300 D HA -0.018 4.622 4.640 -0.001 0.000 0.247 300 D C 0.944 177.282 176.300 0.064 0.000 1.108 300 D CA 0.134 54.140 54.000 0.011 0.000 0.894 300 D CB 1.517 42.320 40.800 0.005 0.000 1.203 300 D HN 0.072 nan 8.370 nan 0.000 0.430 301 S N 3.591 119.324 115.700 0.054 0.000 2.481 301 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 301 S C 1.536 176.180 174.600 0.072 0.000 0.996 301 S CA 0.399 58.635 58.200 0.060 0.000 0.942 301 S CB 0.049 63.271 63.200 0.037 0.000 0.768 301 S HN 0.499 nan 8.310 nan 0.000 0.520 302 R N -0.499 120.049 120.500 0.080 0.000 2.193 302 R HA 0.176 4.515 4.340 -0.001 0.000 0.213 302 R C 1.759 178.127 176.300 0.113 0.000 1.055 302 R CA 0.725 56.871 56.100 0.076 0.000 0.995 302 R CB -0.505 29.836 30.300 0.068 0.000 0.893 302 R HN 0.415 nan 8.270 nan 0.000 0.459 303 F N 2.747 122.674 119.950 -0.039 0.000 2.063 303 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 303 F C -0.945 174.810 175.800 -0.075 0.000 1.105 303 F CA 1.382 59.340 58.000 -0.070 0.000 1.215 303 F CB -1.182 37.754 39.000 -0.107 0.000 0.972 303 F HN -0.078 nan 8.300 nan 0.000 0.483 304 P HA -0.190 nan 4.420 nan 0.000 0.215 304 P C 1.585 178.766 177.300 -0.197 0.000 1.153 304 P CA 2.050 64.994 63.100 -0.261 0.000 0.853 304 P CB -0.030 31.602 31.700 -0.114 0.000 0.788 305 K N -0.138 120.203 120.400 -0.100 0.000 2.057 305 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 305 K C 1.949 178.499 176.600 -0.084 0.000 1.050 305 K CA 1.203 57.446 56.287 -0.074 0.000 0.935 305 K CB -1.152 31.330 32.500 -0.031 0.000 0.715 305 K HN 0.030 nan 8.250 nan 0.000 0.439 306 I N 0.277 120.810 120.570 -0.063 0.000 2.194 306 I HA -0.305 3.865 4.170 -0.001 0.000 0.246 306 I C 1.794 177.844 176.117 -0.111 0.000 1.093 306 I CA 0.717 61.992 61.300 -0.042 0.000 1.355 306 I CB -0.282 37.761 38.000 0.072 0.000 1.046 306 I HN 0.125 nan 8.210 nan 0.000 0.413 307 L N 0.649 121.750 121.223 -0.205 0.000 2.012 307 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 307 L C 2.535 179.303 176.870 -0.169 0.000 1.073 307 L CA 1.840 56.535 54.840 -0.242 0.000 0.748 307 L CB -1.062 40.745 42.059 -0.419 0.000 0.891 307 L HN 0.293 nan 8.230 nan 0.000 0.431 308 E N -0.667 119.440 120.200 -0.153 0.000 2.058 308 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 308 E C 1.816 178.357 176.600 -0.098 0.000 0.997 308 E CA 1.564 57.899 56.400 -0.109 0.000 0.801 308 E CB 0.038 29.685 29.700 -0.089 0.000 0.746 308 E HN 0.451 nan 8.360 nan 0.000 0.450 309 N N 0.113 118.751 118.700 -0.102 0.000 2.309 309 N HA -0.087 4.653 4.740 -0.001 0.000 0.182 309 N C 1.458 176.885 175.510 -0.139 0.000 1.018 309 N CA 0.713 53.698 53.050 -0.108 0.000 0.876 309 N CB -0.004 38.419 38.487 -0.106 0.000 0.972 309 N HN 0.235 nan 8.380 nan 0.000 0.434 310 L N 0.294 121.431 121.223 -0.144 0.000 2.591 310 L HA 0.222 4.562 4.340 -0.001 0.000 0.228 310 L C -0.029 176.774 176.870 -0.111 0.000 1.133 310 L CA -0.002 54.752 54.840 -0.143 0.000 0.880 310 L CB 0.018 41.995 42.059 -0.137 0.000 1.033 310 L HN 0.087 nan 8.230 nan 0.000 0.450 311 R N 0.379 120.817 120.500 -0.104 0.000 3.332 311 R HA -0.145 4.194 4.340 -0.001 0.000 0.263 311 R C -0.760 175.498 176.300 -0.070 0.000 1.053 311 R CA 0.513 56.565 56.100 -0.080 0.000 0.705 311 R CB -2.471 27.784 30.300 -0.075 0.000 1.166 311 R HN 0.324 nan 8.270 nan 0.000 0.427 312 L N 0.436 121.608 121.223 -0.085 0.000 2.341 312 L HA 0.471 4.811 4.340 -0.001 0.000 0.267 312 L C 0.514 177.327 176.870 -0.096 0.000 1.009 312 L CA -0.916 53.876 54.840 -0.079 0.000 0.819 312 L CB 2.158 44.166 42.059 -0.084 0.000 1.323 312 L HN 0.187 nan 8.230 nan 0.000 0.425 313 Q N 1.635 121.392 119.800 -0.072 0.000 2.413 313 Q HA 0.658 4.997 4.340 -0.001 0.000 0.276 313 Q C -1.674 174.293 176.000 -0.055 0.000 1.099 313 Q CA -1.075 54.683 55.803 -0.074 0.000 0.814 313 Q CB 2.961 31.677 28.738 -0.037 0.000 1.379 313 Q HN 0.599 nan 8.270 nan 0.000 0.436 314 K N 0.830 121.195 120.400 -0.059 0.000 2.328 314 K HA 0.797 5.116 4.320 -0.001 0.000 0.246 314 K C -0.900 175.750 176.600 0.084 0.000 0.955 314 K CA -0.952 55.345 56.287 0.016 0.000 0.817 314 K CB 2.491 34.958 32.500 -0.056 0.000 1.208 314 K HN 0.939 nan 8.250 nan 0.000 0.432 315 R N -0.445 120.151 120.500 0.160 0.000 2.762 315 R HA 0.474 4.814 4.340 -0.001 0.000 0.271 315 R C -0.645 175.742 176.300 0.145 0.000 1.038 315 R CA -1.084 55.098 56.100 0.137 0.000 0.906 315 R CB 0.474 30.827 30.300 0.089 0.000 1.259 315 R HN 0.702 nan 8.270 nan 0.000 0.457 316 G N -0.197 108.644 108.800 0.069 0.000 2.554 316 G HA2 0.195 4.155 3.960 -0.001 0.000 0.238 316 G HA3 0.195 4.155 3.960 -0.001 0.000 0.238 316 G C 0.422 175.279 174.900 -0.073 0.000 1.259 316 G CA -0.145 44.945 45.100 -0.017 0.000 0.843 316 G HN 0.591 nan 8.290 nan 0.000 0.582 317 T N 0.243 114.678 114.554 -0.198 0.000 2.929 317 T HA 0.142 4.492 4.350 -0.001 0.000 0.271 317 T C 1.948 176.529 174.700 -0.197 0.000 1.085 317 T CA 1.812 63.697 62.100 -0.359 0.000 1.125 317 T CB -0.084 68.540 68.868 -0.405 0.000 0.874 317 T HN 1.657 nan 8.240 nan 0.000 0.494 318 G N 0.250 108.996 108.800 -0.089 0.000 2.296 318 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.188 318 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.188 318 G C 0.321 175.196 174.900 -0.042 0.000 1.000 318 G CA -0.382 44.701 45.100 -0.029 0.000 0.672 318 G HN 0.813 nan 8.290 nan 0.000 0.483 319 G N 0.440 109.197 108.800 -0.072 0.000 2.547 319 G HA2 0.594 4.554 3.960 -0.001 0.000 0.327 319 G HA3 0.594 4.554 3.960 -0.001 0.000 0.327 319 G C 0.282 175.148 174.900 -0.056 0.000 1.118 319 G CA 0.117 45.182 45.100 -0.058 0.000 1.022 319 G HN 0.880 nan 8.290 nan 0.000 0.464 320 V N 1.981 121.875 119.914 -0.034 0.000 3.110 320 V HA 0.126 4.245 4.120 -0.001 0.000 0.368 320 V C 0.654 176.732 176.094 -0.027 0.000 1.332 320 V CA -0.261 62.020 62.300 -0.031 0.000 1.287 320 V CB 0.019 31.831 31.823 -0.018 0.000 1.277 320 V HN 0.581 nan 8.190 nan 0.000 0.502 321 D N 1.199 121.581 120.400 -0.031 0.000 2.277 321 D HA 0.031 4.670 4.640 -0.001 0.000 0.209 321 D C 1.574 177.855 176.300 -0.031 0.000 0.970 321 D CA 1.674 55.658 54.000 -0.026 0.000 0.874 321 D CB 0.989 41.776 40.800 -0.022 0.000 0.982 321 D HN 0.666 nan 8.370 nan 0.000 0.504 322 T N -2.242 112.288 114.554 -0.041 0.000 2.227 322 T HA 0.510 4.859 4.350 -0.001 0.000 0.178 322 T C 0.277 174.942 174.700 -0.058 0.000 0.695 322 T CA -0.001 62.072 62.100 -0.045 0.000 1.318 322 T CB 0.861 69.702 68.868 -0.045 0.000 2.485 322 T HN -0.133 nan 8.240 nan 0.000 0.424 323 A N 0.080 122.855 122.820 -0.074 0.000 2.701 323 A HA 0.877 5.196 4.320 -0.001 0.000 0.297 323 A C 1.354 178.849 177.584 -0.148 0.000 1.197 323 A CA 0.768 52.743 52.037 -0.103 0.000 0.963 323 A CB -1.396 17.549 19.000 -0.092 0.000 1.175 323 A HN 1.998 nan 8.150 nan 0.000 0.531 324 A N -1.110 121.634 122.820 -0.127 0.000 1.277 324 A HA -0.274 4.045 4.320 -0.001 0.000 0.310 324 A C 1.507 179.023 177.584 -0.113 0.000 1.785 324 A CA 2.453 54.406 52.037 -0.140 0.000 1.093 324 A CB -1.728 17.142 19.000 -0.217 0.000 1.471 324 A HN 1.118 nan 8.150 nan 0.000 0.723 325 T N -1.888 112.590 114.554 -0.128 0.000 3.265 325 T HA 0.547 4.896 4.350 -0.001 0.000 0.263 325 T C 1.117 175.756 174.700 -0.101 0.000 0.862 325 T CA 1.458 63.501 62.100 -0.095 0.000 0.900 325 T CB 1.073 69.890 68.868 -0.084 0.000 1.260 325 T HN 2.725 nan 8.240 nan 0.000 0.547 326 G N -0.127 108.585 108.800 -0.147 0.000 3.239 326 G HA2 0.459 4.419 3.960 -0.001 0.000 0.666 326 G HA3 0.459 4.419 3.960 -0.001 0.000 0.666 326 G C 0.631 175.439 174.900 -0.153 0.000 1.313 326 G CA 0.063 45.077 45.100 -0.142 0.000 1.001 326 G HN 1.197 nan 8.290 nan 0.000 0.573 327 G N -0.982 107.694 108.800 -0.207 0.000 2.179 327 G HA2 0.018 3.977 3.960 -0.001 0.000 0.260 327 G HA3 0.018 3.977 3.960 -0.001 0.000 0.260 327 G C 0.506 175.312 174.900 -0.157 0.000 0.977 327 G CA 0.802 45.857 45.100 -0.076 0.000 0.641 327 G HN 1.903 nan 8.290 nan 0.000 0.533 328 V N 1.136 120.791 119.914 -0.432 0.000 2.370 328 V HA 0.775 4.894 4.120 -0.001 0.000 0.279 328 V C -0.017 175.719 176.094 -0.597 0.000 1.029 328 V CA -0.459 61.649 62.300 -0.321 0.000 0.870 328 V CB 0.840 32.517 31.823 -0.244 0.000 0.984 328 V HN 0.227 nan 8.190 nan 0.000 0.451 329 F N 1.716 121.639 119.950 -0.045 0.000 2.631 329 F HA 0.523 5.050 4.527 -0.001 0.000 0.328 329 F C 0.088 175.876 175.800 -0.021 0.000 1.067 329 F CA -1.049 56.938 58.000 -0.021 0.000 0.969 329 F CB 1.483 40.533 39.000 0.083 0.000 1.332 329 F HN 0.344 nan 8.300 nan 0.000 0.490 330 D N 2.189 122.728 120.400 0.232 0.000 2.427 330 D HA 0.301 4.941 4.640 -0.001 0.000 0.226 330 D C -1.129 175.285 176.300 0.189 0.000 1.076 330 D CA -0.098 54.044 54.000 0.237 0.000 0.849 330 D CB 0.590 41.510 40.800 0.200 0.000 1.052 330 D HN 0.201 nan 8.370 nan 0.000 0.515 331 I N 2.903 123.563 120.570 0.150 0.000 2.377 331 I HA 0.321 4.490 4.170 -0.001 0.000 0.293 331 I C 0.551 176.689 176.117 0.035 0.000 0.987 331 I CA -0.532 60.810 61.300 0.069 0.000 1.185 331 I CB 1.022 39.046 38.000 0.041 0.000 1.341 331 I HN 0.379 nan 8.210 nan 0.000 0.455 332 S N 5.117 120.824 115.700 0.012 0.000 2.625 332 S HA 0.495 4.964 4.470 -0.001 0.000 0.271 332 S C -0.800 173.790 174.600 -0.016 0.000 1.161 332 S CA -1.108 57.092 58.200 -0.001 0.000 0.820 332 S CB 1.995 65.200 63.200 0.008 0.000 1.137 332 S HN 0.624 nan 8.310 nan 0.000 0.470 333 N N 0.921 119.608 118.700 -0.022 0.000 2.479 333 N HA 0.045 4.784 4.740 -0.001 0.000 0.257 333 N C 0.482 175.983 175.510 -0.014 0.000 1.232 333 N CA -0.667 52.369 53.050 -0.024 0.000 0.920 333 N CB 0.605 39.076 38.487 -0.027 0.000 1.105 333 N HN 0.586 nan 8.380 nan 0.000 0.444 334 L N 0.386 121.599 121.223 -0.016 0.000 2.145 334 L HA 0.106 4.446 4.340 -0.001 0.000 0.201 334 L C 0.067 176.944 176.870 0.012 0.000 1.075 334 L CA 1.241 56.075 54.840 -0.010 0.000 0.773 334 L CB -0.551 41.494 42.059 -0.023 0.000 0.936 334 L HN 0.565 nan 8.230 nan 0.000 0.451 335 D N -0.236 120.175 120.400 0.020 0.000 2.357 335 D HA 0.103 4.743 4.640 -0.001 0.000 0.242 335 D C 0.599 176.937 176.300 0.063 0.000 1.153 335 D CA 0.099 54.130 54.000 0.052 0.000 0.918 335 D CB 1.981 42.807 40.800 0.044 0.000 1.181 335 D HN 0.037 nan 8.370 nan 0.000 0.435 336 R N -0.321 120.238 120.500 0.098 0.000 2.769 336 R HA 0.298 4.638 4.340 -0.001 0.000 0.191 336 R C -0.330 175.947 176.300 -0.039 0.000 0.881 336 R CA -0.112 56.028 56.100 0.065 0.000 1.133 336 R CB 0.766 31.141 30.300 0.124 0.000 1.607 336 R HN 0.324 nan 8.270 nan 0.000 0.613 337 L N -0.006 121.136 121.223 -0.135 0.000 2.346 337 L HA 0.482 4.822 4.340 -0.001 0.000 0.276 337 L C -0.118 176.597 176.870 -0.257 0.000 1.006 337 L CA 0.281 54.866 54.840 -0.426 0.000 0.817 337 L CB 1.993 43.476 42.059 -0.961 0.000 1.272 337 L HN 0.557 nan 8.230 nan 0.000 0.421 338 G N 2.981 111.765 108.800 -0.028 0.000 2.176 338 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.232 338 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.232 338 G C -0.062 174.909 174.900 0.117 0.000 0.986 338 G CA -0.114 45.051 45.100 0.109 0.000 0.643 338 G HN 0.523 nan 8.290 nan 0.000 0.522 339 K N 0.598 121.062 120.400 0.108 0.000 2.501 339 K HA 0.571 4.890 4.320 -0.001 0.000 0.252 339 K C 0.364 176.999 176.600 0.058 0.000 0.934 339 K CA -0.105 56.215 56.287 0.055 0.000 0.797 339 K CB 2.099 34.632 32.500 0.056 0.000 1.270 339 K HN 0.422 nan 8.250 nan 0.000 0.431 340 S N 0.837 116.539 115.700 0.003 0.000 2.608 340 S HA 0.019 4.488 4.470 -0.001 0.000 0.261 340 S C 1.125 175.795 174.600 0.117 0.000 1.314 340 S CA -0.275 57.949 58.200 0.039 0.000 0.992 340 S CB 0.701 63.920 63.200 0.032 0.000 0.935 340 S HN 0.681 nan 8.310 nan 0.000 0.564 341 E N 0.783 121.103 120.200 0.201 0.000 2.150 341 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 341 E C 1.991 178.658 176.600 0.112 0.000 0.985 341 E CA 0.829 57.359 56.400 0.216 0.000 0.814 341 E CB -1.062 28.887 29.700 0.415 0.000 0.752 341 E HN 0.463 nan 8.360 nan 0.000 0.466 342 V N 2.058 122.079 119.914 0.179 0.000 2.358 342 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 342 V C 2.259 178.344 176.094 -0.015 0.000 1.047 342 V CA 2.097 64.459 62.300 0.103 0.000 1.035 342 V CB -0.536 31.389 31.823 0.170 0.000 0.658 342 V HN 0.232 nan 8.190 nan 0.000 0.452 343 E N -0.014 120.194 120.200 0.013 0.000 2.110 343 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 343 E C 2.206 178.784 176.600 -0.037 0.000 0.988 343 E CA 1.149 57.545 56.400 -0.006 0.000 0.804 343 E CB -0.169 29.537 29.700 0.011 0.000 0.745 343 E HN 0.511 nan 8.360 nan 0.000 0.458 344 L N 0.367 121.564 121.223 -0.044 0.000 2.072 344 L HA -0.134 4.206 4.340 -0.001 0.000 0.205 344 L C 2.444 179.237 176.870 -0.129 0.000 1.079 344 L CA 0.566 55.369 54.840 -0.063 0.000 0.752 344 L CB -0.291 41.748 42.059 -0.034 0.000 0.906 344 L HN 0.029 nan 8.230 nan 0.000 0.436 345 V N -0.413 119.349 119.914 -0.253 0.000 2.358 345 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 345 V C 2.468 178.443 176.094 -0.199 0.000 1.047 345 V CA 1.713 63.800 62.300 -0.356 0.000 1.035 345 V CB -0.418 30.900 31.823 -0.841 0.000 0.658 345 V HN 0.425 nan 8.190 nan 0.000 0.452 346 Q N 0.214 119.922 119.800 -0.154 0.000 2.096 346 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 346 Q C 2.078 178.060 176.000 -0.030 0.000 0.982 346 Q CA 1.978 57.739 55.803 -0.070 0.000 0.850 346 Q CB -0.610 28.103 28.738 -0.041 0.000 0.901 346 Q HN 0.650 nan 8.270 nan 0.000 0.422 347 L N -0.871 120.328 121.223 -0.039 0.000 2.131 347 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 347 L C 1.826 178.691 176.870 -0.008 0.000 1.092 347 L CA 0.942 55.766 54.840 -0.026 0.000 0.759 347 L CB -0.107 41.929 42.059 -0.037 0.000 0.903 347 L HN 0.138 nan 8.230 nan 0.000 0.435 348 V N 0.112 120.022 119.914 -0.007 0.000 2.379 348 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 348 V C 2.362 178.534 176.094 0.130 0.000 1.044 348 V CA 1.815 64.132 62.300 0.029 0.000 1.036 348 V CB -0.179 31.651 31.823 0.012 0.000 0.664 348 V HN 0.376 nan 8.190 nan 0.000 0.453 349 I N 0.231 120.900 120.570 0.166 0.000 2.179 349 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 349 I C 2.269 178.541 176.117 0.257 0.000 1.088 349 I CA 1.673 63.157 61.300 0.306 0.000 1.357 349 I CB -0.415 37.632 38.000 0.079 0.000 1.051 349 I HN 0.335 nan 8.210 nan 0.000 0.409 350 D N 0.745 121.222 120.400 0.128 0.000 2.117 350 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 350 D C 2.176 178.546 176.300 0.116 0.000 0.982 350 D CA 1.563 55.629 54.000 0.110 0.000 0.828 350 D CB -0.601 40.230 40.800 0.052 0.000 0.967 350 D HN 0.389 nan 8.370 nan 0.000 0.464 351 G N 0.683 109.525 108.800 0.071 0.000 2.418 351 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 351 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 351 G C 1.854 176.800 174.900 0.077 0.000 1.158 351 G CA 0.624 45.753 45.100 0.048 0.000 0.771 351 G HN 0.230 nan 8.290 nan 0.000 0.545 352 V N 1.381 121.315 119.914 0.034 0.000 2.427 352 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 352 V C 2.639 178.719 176.094 -0.024 0.000 1.051 352 V CA 1.686 63.929 62.300 -0.094 0.000 1.048 352 V CB -0.416 31.138 31.823 -0.448 0.000 0.666 352 V HN 0.300 nan 8.190 nan 0.000 0.456 353 N N -0.594 118.187 118.700 0.134 0.000 2.166 353 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 353 N C 1.740 177.299 175.510 0.082 0.000 1.019 353 N CA 1.586 54.725 53.050 0.148 0.000 0.856 353 N CB -0.386 38.224 38.487 0.206 0.000 0.993 353 N HN 0.645 nan 8.380 nan 0.000 0.426 354 Y N 0.781 121.082 120.300 0.002 0.000 2.242 354 Y HA -0.063 4.487 4.550 -0.001 0.000 0.291 354 Y C 2.015 177.892 175.900 -0.038 0.000 1.137 354 Y CA 0.811 58.902 58.100 -0.014 0.000 1.181 354 Y CB -0.165 38.291 38.460 -0.007 0.000 0.989 354 Y HN -0.086 nan 8.280 nan 0.000 0.527 355 L N 0.113 121.402 121.223 0.110 0.000 2.056 355 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 355 L C 2.294 179.086 176.870 -0.131 0.000 1.078 355 L CA 1.589 56.449 54.840 0.034 0.000 0.749 355 L CB -0.828 41.261 42.059 0.050 0.000 0.901 355 L HN 0.282 nan 8.230 nan 0.000 0.433 356 I N -0.721 119.739 120.570 -0.182 0.000 2.163 356 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 356 I C 2.186 178.079 176.117 -0.374 0.000 1.085 356 I CA 1.689 62.772 61.300 -0.360 0.000 1.347 356 I CB -0.337 37.490 38.000 -0.288 0.000 1.044 356 I HN 0.314 nan 8.210 nan 0.000 0.408 357 D N 0.347 120.580 120.400 -0.278 0.000 2.123 357 D HA -0.197 4.443 4.640 -0.001 0.000 0.196 357 D C 2.255 178.382 176.300 -0.289 0.000 0.992 357 D CA 1.431 55.263 54.000 -0.279 0.000 0.833 357 D CB -0.003 40.602 40.800 -0.324 0.000 0.954 357 D HN 0.335 nan 8.370 nan 0.000 0.455 358 C N 0.123 119.231 119.300 -0.320 0.000 2.413 358 C HA -0.095 4.364 4.460 -0.001 0.000 0.276 358 C C 2.514 177.402 174.990 -0.169 0.000 1.248 358 C CA 0.932 59.814 59.018 -0.227 0.000 1.742 358 C CB -1.052 26.598 27.740 -0.150 0.000 2.017 358 C HN 0.452 nan 8.230 nan 0.000 0.481 359 E N 0.968 121.048 120.200 -0.200 0.000 2.038 359 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 359 E C 2.341 178.867 176.600 -0.124 0.000 1.000 359 E CA 1.477 57.776 56.400 -0.168 0.000 0.803 359 E CB -0.296 29.256 29.700 -0.246 0.000 0.750 359 E HN 0.456 nan 8.360 nan 0.000 0.448 360 R N -0.259 120.133 120.500 -0.179 0.000 2.159 360 R HA -0.084 4.256 4.340 -0.001 0.000 0.237 360 R C 2.507 178.774 176.300 -0.055 0.000 1.131 360 R CA 1.434 57.486 56.100 -0.080 0.000 0.982 360 R CB -0.172 30.072 30.300 -0.093 0.000 0.868 360 R HN 0.143 nan 8.270 nan 0.000 0.453 361 R N 0.305 120.755 120.500 -0.084 0.000 2.062 361 R HA -0.006 4.333 4.340 -0.001 0.000 0.229 361 R C 2.330 178.605 176.300 -0.042 0.000 1.128 361 R CA 0.968 57.030 56.100 -0.063 0.000 0.960 361 R CB -0.290 29.961 30.300 -0.081 0.000 0.855 361 R HN 0.155 nan 8.270 nan 0.000 0.432 362 L N 0.777 121.972 121.223 -0.047 0.000 2.187 362 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 362 L C 2.133 178.993 176.870 -0.017 0.000 1.100 362 L CA 1.326 56.147 54.840 -0.032 0.000 0.765 362 L CB -0.392 41.643 42.059 -0.040 0.000 0.904 362 L HN 0.296 nan 8.230 nan 0.000 0.437 363 E N 0.231 120.426 120.200 -0.008 0.000 2.047 363 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 363 E C 1.973 178.575 176.600 0.004 0.000 0.987 363 E CA 1.081 57.487 56.400 0.010 0.000 0.799 363 E CB 0.073 29.794 29.700 0.036 0.000 0.752 363 E HN 0.344 nan 8.360 nan 0.000 0.449 364 R N -0.804 119.695 120.500 -0.001 0.000 2.319 364 R HA 0.115 4.454 4.340 -0.001 0.000 0.204 364 R C 1.004 177.300 176.300 -0.006 0.000 0.954 364 R CA 0.657 56.756 56.100 -0.002 0.000 1.066 364 R CB 0.421 30.718 30.300 -0.004 0.000 0.991 364 R HN 0.292 nan 8.270 nan 0.000 0.486 365 G N 0.173 108.967 108.800 -0.009 0.000 2.159 365 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.256 365 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.256 365 G C -0.019 174.875 174.900 -0.011 0.000 0.977 365 G CA -0.072 45.023 45.100 -0.009 0.000 0.652 365 G HN 0.388 nan 8.290 nan 0.000 0.531 366 Q N -0.221 119.569 119.800 -0.016 0.000 2.396 366 Q HA 0.523 4.863 4.340 -0.001 0.000 0.221 366 Q C -0.018 175.971 176.000 -0.019 0.000 1.025 366 Q CA -0.336 55.456 55.803 -0.018 0.000 0.946 366 Q CB 0.715 29.438 28.738 -0.025 0.000 1.224 366 Q HN 0.299 nan 8.270 nan 0.000 0.539 367 D N -0.185 120.206 120.400 -0.015 0.000 2.437 367 D HA 0.555 5.194 4.640 -0.001 0.000 0.259 367 D C -0.972 175.319 176.300 -0.016 0.000 1.118 367 D CA -0.569 53.425 54.000 -0.011 0.000 1.017 367 D CB 0.859 41.658 40.800 -0.002 0.000 1.120 367 D HN 0.472 nan 8.370 nan 0.000 0.541 368 I N -2.033 118.534 120.570 -0.004 0.000 2.828 368 I HA 0.671 4.841 4.170 -0.001 0.000 0.302 368 I C -0.809 175.332 176.117 0.040 0.000 1.101 368 I CA -1.134 60.167 61.300 0.002 0.000 1.031 368 I CB 2.182 40.179 38.000 -0.005 0.000 1.231 368 I HN 0.018 nan 8.210 nan 0.000 0.427 369 R N 3.316 123.863 120.500 0.078 0.000 2.664 369 R HA 0.636 4.976 4.340 -0.001 0.000 0.286 369 R C -0.793 175.595 176.300 0.147 0.000 0.967 369 R CA -0.691 55.467 56.100 0.098 0.000 0.933 369 R CB 1.864 32.221 30.300 0.095 0.000 1.146 369 R HN 0.629 nan 8.270 nan 0.000 0.468 370 I N 5.666 126.290 120.570 0.090 0.000 2.421 370 I HA 0.129 4.298 4.170 -0.001 0.000 0.291 370 I C -1.433 174.699 176.117 0.026 0.000 1.089 370 I CA -1.492 59.848 61.300 0.066 0.000 1.354 370 I CB 0.602 38.620 38.000 0.030 0.000 1.413 370 I HN 0.367 nan 8.210 nan 0.000 0.513 371 P HA -0.086 nan 4.420 nan 0.000 0.270 371 P C -0.122 177.110 177.300 -0.114 0.000 1.216 371 P CA -0.069 62.921 63.100 -0.184 0.000 0.788 371 P CB 0.535 31.899 31.700 -0.560 0.000 0.883 372 T N 1.130 115.624 114.554 -0.100 0.000 2.845 372 T HA 0.346 4.696 4.350 -0.001 0.000 0.288 372 T C -2.283 172.383 174.700 -0.057 0.000 0.980 372 T CA -1.863 60.208 62.100 -0.048 0.000 1.071 372 T CB -0.484 68.375 68.868 -0.015 0.000 0.941 372 T HN 0.221 nan 8.240 nan 0.000 0.487 373 P HA -0.054 nan 4.420 nan 0.000 0.262 373 P C -0.527 176.702 177.300 -0.118 0.000 1.151 373 P CA 0.115 63.204 63.100 -0.019 0.000 0.757 373 P CB 0.286 32.084 31.700 0.164 0.000 0.754 374 V N 5.115 124.879 119.914 -0.251 0.000 3.214 374 V HA 0.116 4.236 4.120 -0.001 0.000 0.306 374 V C 0.991 176.744 176.094 -0.569 0.000 1.078 374 V CA -0.700 61.429 62.300 -0.286 0.000 1.077 374 V CB 0.542 32.246 31.823 -0.199 0.000 1.121 374 V HN 0.496 nan 8.190 nan 0.000 0.468 375 I N 1.961 122.351 120.570 -0.301 0.000 3.298 375 I HA -0.085 4.085 4.170 -0.001 0.000 0.327 375 I C -0.015 175.963 176.117 -0.232 0.000 1.247 375 I CA 0.392 61.582 61.300 -0.182 0.000 1.416 375 I CB -0.790 37.180 38.000 -0.049 0.000 1.360 375 I HN 0.626 nan 8.210 nan 0.000 0.507 376 H N 3.817 122.908 119.070 0.035 0.000 2.748 376 H HA 0.514 5.070 4.556 -0.001 0.000 0.315 376 H C 0.680 176.047 175.328 0.064 0.000 1.429 376 H CA -1.264 54.819 56.048 0.058 0.000 1.444 376 H CB 0.368 30.170 29.762 0.067 0.000 1.827 376 H HN 0.488 nan 8.280 nan 0.000 0.754 377 T N 0.665 115.356 114.554 0.228 0.000 3.176 377 T HA 0.174 4.523 4.350 -0.001 0.000 0.263 377 T C -0.362 174.401 174.700 0.105 0.000 1.021 377 T CA -0.381 61.802 62.100 0.139 0.000 0.905 377 T CB -0.147 68.792 68.868 0.119 0.000 1.057 377 T HN 0.378 nan 8.240 nan 0.000 0.558 378 K N 1.914 122.389 120.400 0.125 0.000 3.350 378 K HA -0.113 4.207 4.320 -0.001 0.000 0.279 378 K C -0.815 175.843 176.600 0.097 0.000 1.187 378 K CA 0.209 56.530 56.287 0.057 0.000 0.830 378 K CB -1.867 30.651 32.500 0.031 0.000 1.334 378 K HN 0.771 nan 8.250 nan 0.000 0.471 379 H N 0.000 119.051 119.070 -0.031 0.000 2.539 379 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 379 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 379 H CB 0.000 29.791 29.762 0.048 0.000 1.292 379 H HN 0.000 nan 8.280 nan 0.000 0.496