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_B DATA FIRST_RESID 1 DATA SEQUENCE AASERRRLYP PSAEYPDLRK HNNCMASHLT PAVYARLCDK TTPTGWTLDQ DATA SEQUENCE CIQTGVDNPG HPFIKTVGMV AGDEETYEVF ADLFDPVIQE RHNGYDPRTM DATA SEQUENCE KHTTDLDASK IRSGYFDERY VLSSRVRTGR SIRGLSLPPA CTRAERREVE DATA SEQUENCE RVVVDALSGL KGDLAGRYYR LSEMTEAEQQ QLIDDHFLFD KPVSPLLTAA DATA SEQUENCE GMARDWPDAR GIWHNNEKSF LIWVNEEDHT RVISMEKGGN MKRVFERFCR DATA SEQUENCE GLKEVERLIQ ERGWEFMWNE RLGYILTCPS NLGTGLRAGV HIKLPLLSKD DATA SEQUENCE SRFPKILENL RLQKRGTGGV DTAATGGVFD ISNLDRLGKS EVELVQLVID DATA SEQUENCE GVNYLIDCER RLERGQDIRI PTPVIHTKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 A N 1.168 123.991 122.820 0.006 0.000 2.530 2 A HA 0.688 5.007 4.320 -0.001 0.000 0.297 2 A C 0.355 177.942 177.584 0.004 0.000 1.059 2 A CA 0.378 52.419 52.037 0.006 0.000 0.782 2 A CB 0.544 19.547 19.000 0.005 0.000 1.301 2 A HN 1.377 nan 8.150 nan 0.000 0.394 3 S N 0.672 116.374 115.700 0.003 0.000 2.458 3 S HA 0.018 4.487 4.470 -0.001 0.000 0.223 3 S C 1.299 175.898 174.600 -0.001 0.000 1.019 3 S CA 0.942 59.142 58.200 0.000 0.000 0.937 3 S CB -0.252 62.948 63.200 -0.000 0.000 0.788 3 S HN 0.882 nan 8.310 nan 0.000 0.511 4 E N 0.265 120.465 120.200 0.000 0.000 5.374 4 E HA -0.346 4.003 4.350 -0.001 0.000 0.165 4 E C 1.302 177.900 176.600 -0.003 0.000 1.352 4 E CA 1.939 58.338 56.400 -0.000 0.000 1.914 4 E CB -0.623 29.078 29.700 0.000 0.000 1.913 4 E HN 0.347 nan 8.360 nan 0.000 0.282 5 R N 0.798 121.295 120.500 -0.006 0.000 2.276 5 R HA 0.136 4.475 4.340 -0.001 0.000 0.196 5 R C 0.884 177.175 176.300 -0.014 0.000 0.961 5 R CA 0.331 56.426 56.100 -0.009 0.000 1.024 5 R CB -0.024 30.271 30.300 -0.008 0.000 0.940 5 R HN 0.170 nan 8.270 nan 0.000 0.480 6 R N 1.704 122.195 120.500 -0.016 0.000 2.582 6 R HA 0.220 4.559 4.340 -0.001 0.000 0.271 6 R C 0.239 176.521 176.300 -0.031 0.000 1.078 6 R CA -0.489 55.595 56.100 -0.026 0.000 1.127 6 R CB 0.852 31.138 30.300 -0.024 0.000 1.038 6 R HN -0.169 nan 8.270 nan 0.000 0.500 7 R N 2.093 122.562 120.500 -0.051 0.000 2.368 7 R HA 0.343 4.682 4.340 -0.001 0.000 0.302 7 R C 0.096 176.353 176.300 -0.073 0.000 1.002 7 R CA -0.695 55.372 56.100 -0.056 0.000 0.929 7 R CB 0.740 30.998 30.300 -0.070 0.000 1.073 7 R HN 0.434 nan 8.270 nan 0.000 0.464 8 L N 2.727 123.932 121.223 -0.029 0.000 2.375 8 L HA 0.272 4.611 4.340 -0.001 0.000 0.271 8 L C 0.040 176.923 176.870 0.021 0.000 1.107 8 L CA -0.723 54.124 54.840 0.011 0.000 0.806 8 L CB 0.294 42.384 42.059 0.052 0.000 1.146 8 L HN 0.382 nan 8.230 nan 0.000 0.447 9 Y N 3.476 123.791 120.300 0.024 0.000 2.717 9 Y HA -0.015 4.534 4.550 -0.001 0.000 0.330 9 Y C -1.482 174.441 175.900 0.038 0.000 1.217 9 Y CA -1.003 57.114 58.100 0.029 0.000 1.506 9 Y CB -0.217 38.263 38.460 0.033 0.000 1.268 9 Y HN 0.357 nan 8.280 nan 0.000 0.561 10 P HA 0.045 nan 4.420 nan 0.000 0.272 10 P C -2.287 175.112 177.300 0.163 0.000 1.230 10 P CA -1.324 61.857 63.100 0.135 0.000 0.788 10 P CB 0.735 32.490 31.700 0.092 0.000 0.949 11 P HA -0.187 nan 4.420 nan 0.000 0.217 11 P C 1.732 179.194 177.300 0.269 0.000 1.158 11 P CA 1.907 65.151 63.100 0.239 0.000 0.887 11 P CB -0.315 31.506 31.700 0.202 0.000 0.792 12 S N -0.839 114.947 115.700 0.143 0.000 2.419 12 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 12 S C 1.956 176.597 174.600 0.068 0.000 1.019 12 S CA 1.215 59.447 58.200 0.054 0.000 0.982 12 S CB -0.948 62.239 63.200 -0.023 0.000 0.789 12 S HN 0.189 nan 8.310 nan 0.000 0.490 13 A N 1.054 123.931 122.820 0.096 0.000 2.067 13 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 13 A C 1.873 179.454 177.584 -0.006 0.000 1.158 13 A CA 0.913 52.988 52.037 0.064 0.000 0.661 13 A CB -0.105 18.985 19.000 0.149 0.000 0.801 13 A HN 0.326 nan 8.150 nan 0.000 0.452 14 E N -1.791 118.437 120.200 0.046 0.000 2.476 14 E HA 0.065 4.414 4.350 -0.001 0.000 0.199 14 E C -0.586 175.947 176.600 -0.112 0.000 1.021 14 E CA -0.386 56.018 56.400 0.008 0.000 0.907 14 E CB -0.074 29.714 29.700 0.147 0.000 0.974 14 E HN 0.639 nan 8.360 nan 0.000 0.489 15 Y N 4.287 124.383 120.300 -0.341 0.000 2.717 15 Y HA -0.010 4.539 4.550 -0.001 0.000 0.330 15 Y C -1.774 173.880 175.900 -0.410 0.000 1.217 15 Y CA -1.666 56.059 58.100 -0.625 0.000 1.506 15 Y CB 0.355 38.556 38.460 -0.431 0.000 1.268 15 Y HN -0.033 nan 8.280 nan 0.000 0.561 16 P HA 0.041 nan 4.420 nan 0.000 0.274 16 P C -1.143 175.879 177.300 -0.463 0.000 1.231 16 P CA -0.365 62.402 63.100 -0.555 0.000 0.790 16 P CB 0.927 32.283 31.700 -0.573 0.000 0.951 17 D N 2.088 122.324 120.400 -0.272 0.000 2.393 17 D HA 0.136 4.775 4.640 -0.001 0.000 0.232 17 D C 0.328 176.486 176.300 -0.237 0.000 1.192 17 D CA -0.154 53.747 54.000 -0.165 0.000 0.882 17 D CB -0.272 40.484 40.800 -0.073 0.000 1.038 17 D HN 0.232 nan 8.370 nan 0.000 0.499 18 L N 3.741 124.799 121.223 -0.275 0.000 2.872 18 L HA 0.300 4.640 4.340 -0.001 0.000 0.245 18 L C 2.064 178.933 176.870 -0.003 0.000 1.211 18 L CA -0.344 54.278 54.840 -0.364 0.000 1.013 18 L CB 0.159 41.950 42.059 -0.445 0.000 1.326 18 L HN 0.161 nan 8.230 nan 0.000 0.525 19 R N 0.811 121.334 120.500 0.038 0.000 2.159 19 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 19 R C 1.238 177.583 176.300 0.075 0.000 1.131 19 R CA 1.178 57.308 56.100 0.050 0.000 0.982 19 R CB -0.024 30.293 30.300 0.029 0.000 0.868 19 R HN 0.316 nan 8.270 nan 0.000 0.453 20 K N -0.420 120.060 120.400 0.133 0.000 2.399 20 K HA 0.103 4.423 4.320 -0.001 0.000 0.204 20 K C -0.540 176.052 176.600 -0.013 0.000 1.023 20 K CA -0.155 56.155 56.287 0.039 0.000 1.127 20 K CB 0.563 33.052 32.500 -0.019 0.000 0.856 20 K HN 0.152 nan 8.250 nan 0.000 0.514 21 H N 0.399 119.439 119.070 -0.050 0.000 2.505 21 H HA 0.204 4.760 4.556 -0.001 0.000 0.351 21 H C -0.295 175.004 175.328 -0.048 0.000 1.151 21 H CA -0.267 55.750 56.048 -0.052 0.000 1.339 21 H CB 0.832 30.555 29.762 -0.064 0.000 1.483 21 H HN -0.089 nan 8.280 nan 0.000 0.558 22 N N 1.758 120.477 118.700 0.033 0.000 2.725 22 N HA 0.117 4.857 4.740 -0.001 0.000 0.248 22 N C -1.931 173.587 175.510 0.014 0.000 1.402 22 N CA -0.658 52.396 53.050 0.006 0.000 0.766 22 N CB -0.009 38.457 38.487 -0.034 0.000 1.223 22 N HN 0.784 nan 8.380 nan 0.000 0.515 23 N N -0.517 118.203 118.700 0.033 0.000 2.708 23 N HA 0.284 5.023 4.740 -0.001 0.000 0.257 23 N C 0.174 175.704 175.510 0.033 0.000 1.373 23 N CA -0.747 52.322 53.050 0.032 0.000 0.843 23 N CB 0.442 38.955 38.487 0.042 0.000 1.503 23 N HN 0.002 nan 8.380 nan 0.000 0.504 24 C N -0.450 118.880 119.300 0.051 0.000 2.401 24 C HA -0.107 4.353 4.460 -0.001 0.000 0.276 24 C C 2.590 177.659 174.990 0.132 0.000 1.233 24 C CA 0.735 59.819 59.018 0.111 0.000 1.753 24 C CB -1.052 26.753 27.740 0.109 0.000 2.029 24 C HN 0.772 nan 8.230 nan 0.000 0.478 25 M N 1.663 121.287 119.600 0.040 0.000 2.080 25 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 25 M C 2.363 178.656 176.300 -0.012 0.000 1.068 25 M CA 2.576 57.870 55.300 -0.010 0.000 1.109 25 M CB -1.005 31.553 32.600 -0.070 0.000 1.342 25 M HN 0.356 nan 8.290 nan 0.000 0.405 26 A N -0.769 122.031 122.820 -0.033 0.000 1.972 26 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 26 A C 2.155 179.699 177.584 -0.067 0.000 1.169 26 A CA 1.985 53.981 52.037 -0.068 0.000 0.635 26 A CB -0.829 18.146 19.000 -0.040 0.000 0.810 26 A HN 0.644 nan 8.150 nan 0.000 0.446 27 S N -1.109 114.534 115.700 -0.095 0.000 2.515 27 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 27 S C 1.320 175.646 174.600 -0.457 0.000 0.987 27 S CA 0.768 58.811 58.200 -0.262 0.000 0.936 27 S CB -0.277 62.718 63.200 -0.343 0.000 0.766 27 S HN 0.760 nan 8.310 nan 0.000 0.528 28 H N -1.059 118.012 119.070 0.002 0.000 3.241 28 H HA 0.311 4.866 4.556 -0.002 0.000 0.260 28 H C -0.050 175.297 175.328 0.032 0.000 1.084 28 H CA -0.403 55.655 56.048 0.016 0.000 1.203 28 H CB 0.190 29.958 29.762 0.010 0.000 1.524 28 H HN 0.223 nan 8.280 nan 0.000 0.521 29 L N 3.297 124.581 121.223 0.102 0.000 2.380 29 L HA 0.216 4.555 4.340 -0.001 0.000 0.273 29 L C 0.542 177.518 176.870 0.177 0.000 1.138 29 L CA 0.273 55.186 54.840 0.121 0.000 0.832 29 L CB 0.795 42.871 42.059 0.029 0.000 1.124 29 L HN 0.197 nan 8.230 nan 0.000 0.454 30 T N 1.412 116.101 114.554 0.226 0.000 2.883 30 T HA 0.551 4.901 4.350 -0.001 0.000 0.296 30 T C -2.252 172.548 174.700 0.165 0.000 1.117 30 T CA -1.625 60.579 62.100 0.173 0.000 1.006 30 T CB 1.582 70.504 68.868 0.090 0.000 1.191 30 T HN 0.326 nan 8.240 nan 0.000 0.508 31 P HA -0.027 nan 4.420 nan 0.000 0.216 31 P C 1.681 178.992 177.300 0.019 0.000 1.150 31 P CA 1.662 64.616 63.100 -0.244 0.000 0.837 31 P CB -0.234 31.248 31.700 -0.362 0.000 0.786 32 A N -0.710 122.126 122.820 0.027 0.000 1.877 32 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 32 A C 2.329 179.971 177.584 0.096 0.000 1.186 32 A CA 1.911 53.979 52.037 0.052 0.000 0.620 32 A CB -1.680 17.342 19.000 0.037 0.000 0.822 32 A HN 0.030 nan 8.150 nan 0.000 0.443 33 V N -1.632 118.360 119.914 0.130 0.000 2.358 33 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 33 V C 2.330 178.528 176.094 0.174 0.000 1.047 33 V CA 2.002 64.388 62.300 0.145 0.000 1.035 33 V CB -0.991 30.925 31.823 0.155 0.000 0.658 33 V HN 0.685 nan 8.190 nan 0.000 0.452 34 Y N 1.392 121.768 120.300 0.128 0.000 2.145 34 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 34 Y C 2.420 178.382 175.900 0.103 0.000 1.145 34 Y CA 1.651 59.837 58.100 0.142 0.000 1.148 34 Y CB -0.519 38.115 38.460 0.291 0.000 0.981 34 Y HN 0.160 nan 8.280 nan 0.000 0.507 35 A N 0.131 123.050 122.820 0.166 0.000 1.933 35 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 35 A C 2.317 179.905 177.584 0.007 0.000 1.175 35 A CA 1.755 53.833 52.037 0.068 0.000 0.628 35 A CB -0.746 18.305 19.000 0.085 0.000 0.814 35 A HN 0.532 nan 8.150 nan 0.000 0.444 36 R N -0.564 119.953 120.500 0.029 0.000 2.115 36 R HA 0.055 4.394 4.340 -0.001 0.000 0.230 36 R C 1.406 177.719 176.300 0.022 0.000 1.111 36 R CA 1.325 57.442 56.100 0.028 0.000 0.976 36 R CB -0.201 30.128 30.300 0.048 0.000 0.870 36 R HN 0.520 nan 8.270 nan 0.000 0.445 37 L N -0.092 121.140 121.223 0.015 0.000 2.590 37 L HA 0.068 4.407 4.340 -0.001 0.000 0.227 37 L C 2.377 179.250 176.870 0.005 0.000 1.099 37 L CA -0.112 54.776 54.840 0.080 0.000 0.872 37 L CB 0.135 42.326 42.059 0.220 0.000 1.088 37 L HN 0.383 nan 8.230 nan 0.000 0.479 38 C N -1.730 117.435 119.300 -0.225 0.000 2.430 38 C HA -0.082 4.377 4.460 -0.001 0.000 0.288 38 C C 1.800 176.728 174.990 -0.103 0.000 1.448 38 C CA 0.263 59.091 59.018 -0.317 0.000 1.784 38 C CB -0.676 26.728 27.740 -0.561 0.000 1.776 38 C HN 0.447 nan 8.230 nan 0.000 0.547 39 D N 0.572 120.953 120.400 -0.032 0.000 2.355 39 D HA 0.102 4.742 4.640 -0.001 0.000 0.206 39 D C 0.765 177.087 176.300 0.037 0.000 1.010 39 D CA 0.453 54.456 54.000 0.004 0.000 0.875 39 D CB 0.036 40.837 40.800 0.003 0.000 0.966 39 D HN 0.645 nan 8.370 nan 0.000 0.512 40 K N 0.264 120.707 120.400 0.072 0.000 2.219 40 K HA 0.318 4.637 4.320 -0.001 0.000 0.258 40 K C 0.153 176.831 176.600 0.129 0.000 1.008 40 K CA 0.283 56.598 56.287 0.046 0.000 0.928 40 K CB 1.186 33.652 32.500 -0.056 0.000 0.983 40 K HN -0.194 nan 8.250 nan 0.000 0.484 41 T N 0.402 114.982 114.554 0.043 0.000 2.894 41 T HA 0.259 4.608 4.350 -0.001 0.000 0.309 41 T C -0.935 173.796 174.700 0.051 0.000 1.208 41 T CA -0.743 61.431 62.100 0.123 0.000 1.016 41 T CB 1.420 70.345 68.868 0.094 0.000 1.192 41 T HN 0.744 nan 8.240 nan 0.000 0.491 42 T N 1.340 115.984 114.554 0.151 0.000 2.881 42 T HA 0.461 4.810 4.350 -0.001 0.000 0.278 42 T C -1.825 172.930 174.700 0.090 0.000 0.982 42 T CA -1.568 60.590 62.100 0.097 0.000 0.989 42 T CB 0.737 69.715 68.868 0.184 0.000 1.058 42 T HN 0.248 nan 8.240 nan 0.000 0.529 43 P HA -0.071 nan 4.420 nan 0.000 0.217 43 P C 1.332 178.678 177.300 0.076 0.000 1.148 43 P CA 1.268 64.401 63.100 0.054 0.000 0.828 43 P CB -0.203 31.521 31.700 0.039 0.000 0.783 44 T N -5.814 108.802 114.554 0.102 0.000 3.163 44 T HA 0.418 4.767 4.350 -0.001 0.000 0.252 44 T C 1.354 176.150 174.700 0.159 0.000 1.056 44 T CA 0.240 62.409 62.100 0.115 0.000 0.947 44 T CB -0.624 68.306 68.868 0.103 0.000 1.016 44 T HN 0.230 nan 8.240 nan 0.000 0.554 45 G N 0.798 109.701 108.800 0.172 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 -0.037 175.022 174.900 0.265 0.000 0.979 45 G CA -0.207 45.004 45.100 0.185 0.000 0.650 45 G HN 0.669 nan 8.290 nan 0.000 0.529 46 W N 2.574 123.938 121.300 0.108 0.000 2.216 46 W HA 0.479 5.138 4.660 -0.002 0.000 0.326 46 W C 0.831 177.472 176.519 0.204 0.000 1.319 46 W CA 0.878 58.300 57.345 0.127 0.000 1.213 46 W CB 0.938 30.477 29.460 0.133 0.000 1.171 46 W HN 0.429 nan 8.180 nan 0.000 0.557 47 T N 2.450 116.781 114.554 -0.371 0.000 2.927 47 T HA 0.236 4.585 4.350 -0.001 0.000 0.286 47 T C 0.531 174.781 174.700 -0.751 0.000 1.040 47 T CA -0.890 61.035 62.100 -0.291 0.000 1.010 47 T CB 1.737 70.458 68.868 -0.245 0.000 1.177 47 T HN 0.424 nan 8.240 nan 0.000 0.546 48 L N 0.568 121.351 121.223 -0.733 0.000 2.017 48 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 48 L C 1.992 178.558 176.870 -0.507 0.000 1.073 48 L CA 2.010 56.333 54.840 -0.862 0.000 0.745 48 L CB -1.060 40.665 42.059 -0.557 0.000 0.894 48 L HN 0.724 nan 8.230 nan 0.000 0.432 49 D N -0.619 119.566 120.400 -0.358 0.000 2.149 49 D HA -0.223 4.416 4.640 -0.001 0.000 0.198 49 D C 2.192 178.288 176.300 -0.340 0.000 0.990 49 D CA 1.383 55.239 54.000 -0.240 0.000 0.839 49 D CB -0.049 40.657 40.800 -0.156 0.000 0.948 49 D HN 0.562 nan 8.370 nan 0.000 0.460 50 Q N -0.473 118.980 119.800 -0.579 0.000 2.167 50 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 50 Q C 2.441 178.130 176.000 -0.519 0.000 0.970 50 Q CA 0.712 56.053 55.803 -0.770 0.000 0.855 50 Q CB 0.001 27.782 28.738 -1.595 0.000 0.911 50 Q HN 0.313 nan 8.270 nan 0.000 0.438 51 C N 0.779 119.805 119.300 -0.457 0.000 2.436 51 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 51 C C 2.473 177.444 174.990 -0.032 0.000 1.241 51 C CA 0.826 59.844 59.018 -0.000 0.000 1.721 51 C CB -0.877 26.825 27.740 -0.063 0.000 2.043 51 C HN 0.637 nan 8.230 nan 0.000 0.472 52 I N -0.272 120.211 120.570 -0.144 0.000 3.684 52 I HA 0.022 4.191 4.170 -0.001 0.000 0.304 52 I C 2.228 178.292 176.117 -0.088 0.000 1.278 52 I CA 0.791 62.020 61.300 -0.118 0.000 1.272 52 I CB -0.672 37.240 38.000 -0.147 0.000 1.029 52 I HN 0.197 nan 8.210 nan 0.000 0.458 53 Q N 1.810 121.561 119.800 -0.083 0.000 2.077 53 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 53 Q C 2.322 178.311 176.000 -0.019 0.000 0.989 53 Q CA 3.066 58.833 55.803 -0.059 0.000 0.853 53 Q CB -0.776 27.930 28.738 -0.054 0.000 0.907 53 Q HN 0.554 nan 8.270 nan 0.000 0.418 54 T N -1.494 113.067 114.554 0.012 0.000 2.833 54 T HA -0.097 4.252 4.350 -0.001 0.000 0.269 54 T C 1.528 176.243 174.700 0.023 0.000 1.054 54 T CA 1.502 63.618 62.100 0.027 0.000 1.135 54 T CB -0.617 68.280 68.868 0.049 0.000 0.869 54 T HN 0.543 nan 8.240 nan 0.000 0.466 55 G N 0.082 108.887 108.800 0.009 0.000 2.448 55 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.218 55 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.218 55 G C 1.624 176.562 174.900 0.063 0.000 1.135 55 G CA 0.872 45.987 45.100 0.024 0.000 0.784 55 G HN 0.505 nan 8.290 nan 0.000 0.543 56 V N 1.120 121.031 119.914 -0.005 0.000 2.407 56 V HA -0.065 4.054 4.120 -0.001 0.000 0.245 56 V C 2.331 178.514 176.094 0.148 0.000 1.041 56 V CA 1.828 64.121 62.300 -0.012 0.000 1.040 56 V CB -0.243 31.510 31.823 -0.117 0.000 0.671 56 V HN 0.201 nan 8.190 nan 0.000 0.455 57 D N 0.224 120.660 120.400 0.060 0.000 2.224 57 D HA -0.034 4.605 4.640 -0.001 0.000 0.205 57 D C 0.683 176.997 176.300 0.024 0.000 0.965 57 D CA 0.825 54.848 54.000 0.039 0.000 0.852 57 D CB -0.134 40.672 40.800 0.011 0.000 0.947 57 D HN 0.404 nan 8.370 nan 0.000 0.494 58 N N 0.656 119.373 118.700 0.029 0.000 2.696 58 N HA 0.154 4.893 4.740 -0.001 0.000 0.246 58 N C -2.068 173.397 175.510 -0.075 0.000 1.057 58 N CA -1.100 51.934 53.050 -0.027 0.000 0.867 58 N CB 2.185 40.667 38.487 -0.008 0.000 1.141 58 N HN -0.089 nan 8.380 nan 0.000 0.517 59 P HA -0.097 nan 4.420 nan 0.000 0.216 59 P C 0.839 178.002 177.300 -0.228 0.000 1.150 59 P CA 1.263 64.012 63.100 -0.584 0.000 0.843 59 P CB 0.352 31.664 31.700 -0.646 0.000 0.787 60 G N -1.881 106.837 108.800 -0.137 0.000 2.526 60 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.250 60 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.250 60 G C -1.323 173.561 174.900 -0.026 0.000 1.289 60 G CA -0.426 44.641 45.100 -0.054 0.000 0.947 60 G HN 0.477 nan 8.290 nan 0.000 0.517 61 H N 0.487 119.476 119.070 -0.134 0.000 2.569 61 H HA 0.548 5.103 4.556 -0.002 0.000 0.357 61 H C -1.741 173.458 175.328 -0.216 0.000 1.153 61 H CA -1.960 53.966 56.048 -0.202 0.000 1.193 61 H CB 2.631 32.294 29.762 -0.165 0.000 1.602 61 H HN 0.178 nan 8.280 nan 0.000 0.523 62 P HA -0.066 nan 4.420 nan 0.000 0.225 62 P C 0.396 177.500 177.300 -0.327 0.000 1.156 62 P CA 0.792 63.654 63.100 -0.396 0.000 0.787 62 P CB 0.159 31.623 31.700 -0.392 0.000 0.802 63 F N -1.640 117.889 119.950 -0.701 0.000 2.698 63 F HA 0.178 4.705 4.527 0.000 0.000 0.295 63 F C 1.078 176.693 175.800 -0.308 0.000 1.124 63 F CA -0.345 57.361 58.000 -0.490 0.000 1.426 63 F CB -0.259 38.438 39.000 -0.505 0.000 1.120 63 F HN -0.166 nan 8.300 nan 0.000 0.583 64 I N 1.091 121.557 120.570 -0.174 0.000 2.447 64 I HA 0.221 4.391 4.170 -0.001 0.000 0.287 64 I C -0.259 175.858 176.117 0.001 0.000 1.023 64 I CA -0.976 60.325 61.300 0.002 0.000 1.083 64 I CB 1.765 39.839 38.000 0.122 0.000 1.245 64 I HN -0.097 nan 8.210 nan 0.000 0.434 65 K N 5.524 125.929 120.400 0.007 0.000 2.263 65 K HA 0.477 4.796 4.320 -0.001 0.000 0.272 65 K C 0.088 176.699 176.600 0.019 0.000 1.033 65 K CA -0.304 55.989 56.287 0.008 0.000 0.884 65 K CB 0.926 33.429 32.500 0.006 0.000 1.107 65 K HN 0.764 nan 8.250 nan 0.000 0.460 66 T N -0.448 114.119 114.554 0.023 0.000 2.881 66 T HA 0.155 4.504 4.350 -0.001 0.000 0.278 66 T C 1.385 176.101 174.700 0.028 0.000 0.982 66 T CA -0.989 61.127 62.100 0.027 0.000 0.989 66 T CB 1.378 70.264 68.868 0.029 0.000 1.058 66 T HN 0.205 nan 8.240 nan 0.000 0.529 67 V N 0.945 120.878 119.914 0.032 0.000 2.270 67 V HA 0.181 4.300 4.120 -0.001 0.000 0.245 67 V C 2.422 178.530 176.094 0.022 0.000 1.043 67 V CA 2.006 64.326 62.300 0.034 0.000 1.014 67 V CB -1.702 30.152 31.823 0.053 0.000 0.645 67 V HN 1.428 nan 8.190 nan 0.000 0.447 68 G N 0.439 109.254 108.800 0.024 0.000 2.141 68 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 68 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 68 G C 0.053 174.944 174.900 -0.014 0.000 0.982 68 G CA 0.451 45.559 45.100 0.012 0.000 0.662 68 G HN 0.780 nan 8.290 nan 0.000 0.527 69 M N -1.829 117.769 119.600 -0.004 0.000 2.562 69 M HA 0.734 5.213 4.480 -0.001 0.000 0.281 69 M C -0.607 175.753 176.300 0.101 0.000 1.195 69 M CA -0.950 54.342 55.300 -0.013 0.000 0.888 69 M CB 2.249 34.734 32.600 -0.192 0.000 1.731 69 M HN 0.937 nan 8.290 nan 0.000 0.493 70 V N -0.780 119.253 119.914 0.198 0.000 3.074 70 V HA 1.065 5.184 4.120 -0.001 0.000 0.314 70 V C -0.454 175.845 176.094 0.342 0.000 1.117 70 V CA -0.418 62.035 62.300 0.255 0.000 1.014 70 V CB 1.441 33.379 31.823 0.191 0.000 1.057 70 V HN 1.232 nan 8.190 nan 0.000 0.438 71 A N 0.936 123.832 122.820 0.126 0.000 2.312 71 A HA 0.789 5.108 4.320 -0.001 0.000 0.326 71 A C 1.008 178.367 177.584 -0.375 0.000 1.172 71 A CA 0.017 51.966 52.037 -0.147 0.000 0.821 71 A CB 1.198 19.889 19.000 -0.514 0.000 1.166 71 A HN 1.747 nan 8.150 nan 0.000 0.493 72 G N 0.466 108.729 108.800 -0.894 0.000 2.662 72 G HA2 0.383 4.342 3.960 -0.001 0.000 0.212 72 G HA3 0.383 4.342 3.960 -0.001 0.000 0.212 72 G C 0.022 174.485 174.900 -0.729 0.000 1.141 72 G CA 0.947 45.094 45.100 -1.588 0.000 0.797 72 G HN 0.920 nan 8.290 nan 0.000 0.531 73 D N -2.951 117.193 120.400 -0.426 0.000 2.738 73 D HA 0.120 4.760 4.640 -0.001 0.000 0.308 73 D C 0.651 176.908 176.300 -0.072 0.000 1.311 73 D CA -0.633 53.261 54.000 -0.177 0.000 0.799 73 D CB 0.562 41.302 40.800 -0.100 0.000 1.332 73 D HN -0.095 nan 8.370 nan 0.000 0.441 74 E N -0.599 119.608 120.200 0.012 0.000 2.077 74 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 74 E C 0.968 177.603 176.600 0.060 0.000 0.989 74 E CA 1.405 57.847 56.400 0.069 0.000 0.800 74 E CB 0.084 29.829 29.700 0.075 0.000 0.746 74 E HN 0.451 nan 8.360 nan 0.000 0.452 75 E N -0.197 120.017 120.200 0.023 0.000 2.265 75 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 75 E C 1.908 178.490 176.600 -0.029 0.000 0.996 75 E CA 1.353 57.755 56.400 0.003 0.000 0.832 75 E CB -0.273 29.429 29.700 0.003 0.000 0.756 75 E HN 0.217 nan 8.360 nan 0.000 0.491 76 T N 0.192 114.723 114.554 -0.038 0.000 2.653 76 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 76 T C 1.195 175.731 174.700 -0.274 0.000 1.035 76 T CA 1.471 63.544 62.100 -0.045 0.000 1.154 76 T CB -0.499 68.266 68.868 -0.172 0.000 0.862 76 T HN 0.266 nan 8.240 nan 0.000 0.441 77 Y N 1.110 121.226 120.300 -0.307 0.000 2.403 77 Y HA -0.031 4.518 4.550 -0.001 0.000 0.291 77 Y C 2.500 178.307 175.900 -0.154 0.000 1.143 77 Y CA 0.813 58.689 58.100 -0.373 0.000 1.257 77 Y CB -0.139 38.145 38.460 -0.294 0.000 0.984 77 Y HN 0.355 nan 8.280 nan 0.000 0.550 78 E N -0.504 119.697 120.200 0.003 0.000 2.079 78 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 78 E C 2.175 178.728 176.600 -0.078 0.000 0.961 78 E CA 0.795 57.187 56.400 -0.015 0.000 0.823 78 E CB -0.025 29.660 29.700 -0.026 0.000 0.789 78 E HN 0.162 nan 8.360 nan 0.000 0.459 79 V N 0.848 120.643 119.914 -0.197 0.000 2.332 79 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 79 V C 1.384 177.171 176.094 -0.512 0.000 1.055 79 V CA 1.586 63.628 62.300 -0.431 0.000 1.038 79 V CB -0.445 30.951 31.823 -0.712 0.000 0.651 79 V HN 0.256 nan 8.190 nan 0.000 0.450 80 F N -0.236 119.768 119.950 0.089 0.000 2.750 80 F HA 0.554 5.080 4.527 -0.001 0.000 0.297 80 F C 1.719 177.686 175.800 0.279 0.000 1.138 80 F CA -0.068 58.049 58.000 0.194 0.000 1.346 80 F CB -0.848 38.345 39.000 0.322 0.000 0.965 80 F HN -0.002 nan 8.300 nan 0.000 0.514 81 A N -0.107 122.867 122.820 0.256 0.000 1.986 81 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 81 A C 2.021 179.745 177.584 0.234 0.000 1.171 81 A CA 2.080 54.265 52.037 0.247 0.000 0.640 81 A CB -0.480 18.598 19.000 0.130 0.000 0.811 81 A HN 0.248 nan 8.150 nan 0.000 0.451 82 D N -0.757 119.759 120.400 0.193 0.000 2.263 82 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 82 D C 1.652 178.043 176.300 0.151 0.000 0.971 82 D CA 0.677 54.767 54.000 0.149 0.000 0.867 82 D CB -0.033 40.842 40.800 0.126 0.000 0.929 82 D HN 0.478 nan 8.370 nan 0.000 0.492 83 L N -1.399 119.943 121.223 0.198 0.000 2.349 83 L HA 0.055 4.394 4.340 -0.001 0.000 0.200 83 L C 1.794 178.687 176.870 0.038 0.000 1.064 83 L CA 0.246 55.141 54.840 0.093 0.000 0.821 83 L CB -0.065 42.014 42.059 0.034 0.000 1.027 83 L HN -0.114 nan 8.230 nan 0.000 0.476 84 F N 1.213 121.233 119.950 0.118 0.000 2.134 84 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 84 F C 2.275 178.142 175.800 0.112 0.000 1.097 84 F CA 1.636 59.718 58.000 0.136 0.000 1.264 84 F CB -0.300 38.826 39.000 0.211 0.000 1.001 84 F HN 0.174 nan 8.300 nan 0.000 0.479 85 D N 0.105 120.670 120.400 0.275 0.000 2.092 85 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 85 D C -0.388 175.942 176.300 0.049 0.000 0.994 85 D CA 1.589 55.685 54.000 0.159 0.000 0.828 85 D CB -1.927 38.942 40.800 0.115 0.000 0.963 85 D HN 0.180 nan 8.370 nan 0.000 0.450 86 P HA -0.081 nan 4.420 nan 0.000 0.216 86 P C 1.777 178.802 177.300 -0.457 0.000 1.150 86 P CA 0.635 63.570 63.100 -0.275 0.000 0.837 86 P CB 0.146 31.636 31.700 -0.349 0.000 0.786 87 V N -0.512 119.219 119.914 -0.305 0.000 2.307 87 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 87 V C 2.334 178.443 176.094 0.025 0.000 1.045 87 V CA 1.525 63.730 62.300 -0.160 0.000 1.024 87 V CB -0.982 30.793 31.823 -0.080 0.000 0.651 87 V HN 0.042 nan 8.190 nan 0.000 0.449 88 I N -0.316 120.337 120.570 0.139 0.000 2.226 88 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 88 I C 2.651 178.934 176.117 0.275 0.000 1.100 88 I CA 1.823 63.293 61.300 0.284 0.000 1.374 88 I CB -0.322 37.850 38.000 0.286 0.000 1.057 88 I HN 0.389 nan 8.210 nan 0.000 0.413 89 Q N 0.673 120.567 119.800 0.156 0.000 2.084 89 Q HA -0.283 4.057 4.340 -0.001 0.000 0.202 89 Q C 2.160 178.229 176.000 0.115 0.000 0.978 89 Q CA 1.859 57.748 55.803 0.142 0.000 0.844 89 Q CB -0.007 28.768 28.738 0.061 0.000 0.898 89 Q HN 0.486 nan 8.270 nan 0.000 0.426 90 E N -0.208 120.030 120.200 0.064 0.000 2.072 90 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 90 E C 2.057 178.688 176.600 0.051 0.000 0.985 90 E CA 0.889 57.340 56.400 0.085 0.000 0.801 90 E CB 0.016 29.811 29.700 0.158 0.000 0.750 90 E HN 0.065 nan 8.360 nan 0.000 0.452 91 R N 0.212 120.719 120.500 0.013 0.000 2.115 91 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 91 R C 0.878 176.994 176.300 -0.306 0.000 1.111 91 R CA 1.476 57.489 56.100 -0.145 0.000 0.976 91 R CB -0.160 30.019 30.300 -0.201 0.000 0.870 91 R HN 0.282 nan 8.270 nan 0.000 0.445 92 H N 1.766 120.886 119.070 0.083 0.000 2.524 92 H HA 0.148 4.703 4.556 -0.001 0.000 0.297 92 H C -0.456 174.949 175.328 0.129 0.000 1.115 92 H CA -0.011 56.093 56.048 0.093 0.000 1.027 92 H CB -0.690 29.113 29.762 0.067 0.000 1.591 92 H HN 0.353 nan 8.280 nan 0.000 0.543 93 N N 1.103 119.882 118.700 0.132 0.000 2.834 93 N HA -0.269 4.470 4.740 -0.001 0.000 0.306 93 N C 1.051 176.620 175.510 0.099 0.000 1.120 93 N CA 1.200 54.310 53.050 0.100 0.000 0.783 93 N CB -0.835 37.693 38.487 0.069 0.000 0.997 93 N HN 0.734 nan 8.380 nan 0.000 0.590 94 G N 0.768 109.628 108.800 0.101 0.000 2.345 94 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.218 94 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.218 94 G C -0.108 174.850 174.900 0.098 0.000 1.058 94 G CA 0.115 45.254 45.100 0.065 0.000 0.632 94 G HN 0.727 nan 8.290 nan 0.000 0.508 95 Y N 3.052 123.392 120.300 0.067 0.000 2.802 95 Y HA 0.385 4.934 4.550 -0.002 0.000 0.333 95 Y C 0.184 176.110 175.900 0.043 0.000 1.244 95 Y CA 0.622 58.760 58.100 0.064 0.000 1.558 95 Y CB 0.558 39.069 38.460 0.084 0.000 1.233 95 Y HN 0.232 nan 8.280 nan 0.000 0.547 96 D N 9.217 129.356 120.400 -0.435 0.000 2.427 96 D HA 0.259 4.898 4.640 -0.001 0.000 0.226 96 D C -1.975 174.087 176.300 -0.397 0.000 1.076 96 D CA -2.555 51.287 54.000 -0.263 0.000 0.849 96 D CB 1.373 42.069 40.800 -0.173 0.000 1.052 96 D HN 0.311 nan 8.370 nan 0.000 0.515 97 P HA -0.088 nan 4.420 nan 0.000 0.231 97 P C 0.916 178.182 177.300 -0.057 0.000 1.158 97 P CA 0.495 63.580 63.100 -0.025 0.000 0.763 97 P CB 0.412 32.188 31.700 0.126 0.000 0.805 98 R N -0.328 120.129 120.500 -0.072 0.000 2.210 98 R HA 0.049 4.389 4.340 -0.001 0.000 0.203 98 R C 1.772 178.031 176.300 -0.069 0.000 1.010 98 R CA 1.699 57.769 56.100 -0.049 0.000 1.008 98 R CB -0.096 30.188 30.300 -0.027 0.000 0.923 98 R HN 0.308 nan 8.270 nan 0.000 0.469 99 T N -4.039 110.447 114.554 -0.114 0.000 3.041 99 T HA 0.336 4.685 4.350 -0.001 0.000 0.276 99 T C 0.587 175.209 174.700 -0.130 0.000 0.948 99 T CA -0.326 61.713 62.100 -0.101 0.000 0.885 99 T CB 0.425 69.240 68.868 -0.088 0.000 1.175 99 T HN -0.154 nan 8.240 nan 0.000 0.529 100 M N 1.010 120.472 119.600 -0.230 0.000 2.762 100 M HA 0.610 5.089 4.480 -0.001 0.000 0.306 100 M C -0.759 175.483 176.300 -0.097 0.000 1.223 100 M CA -0.819 54.336 55.300 -0.243 0.000 0.896 100 M CB 2.257 34.526 32.600 -0.553 0.000 1.684 100 M HN -0.110 nan 8.290 nan 0.000 0.491 101 K N 0.006 120.434 120.400 0.045 0.000 2.375 101 K HA 0.443 4.762 4.320 -0.001 0.000 0.249 101 K C -1.511 175.244 176.600 0.259 0.000 0.942 101 K CA -0.862 55.509 56.287 0.139 0.000 0.806 101 K CB 2.323 34.863 32.500 0.066 0.000 1.227 101 K HN 0.588 nan 8.250 nan 0.000 0.430 102 H N 0.339 119.478 119.070 0.115 0.000 2.458 102 H HA 0.265 4.820 4.556 -0.002 0.000 0.330 102 H C -1.035 174.344 175.328 0.085 0.000 1.111 102 H CA -0.140 55.942 56.048 0.058 0.000 1.245 102 H CB 1.444 31.140 29.762 -0.109 0.000 1.456 102 H HN 0.531 nan 8.280 nan 0.000 0.488 103 T N 3.235 117.479 114.554 -0.516 0.000 2.797 103 T HA 0.383 4.733 4.350 -0.001 0.000 0.279 103 T C -0.465 174.052 174.700 -0.304 0.000 0.991 103 T CA -0.759 61.205 62.100 -0.227 0.000 0.979 103 T CB 0.850 69.671 68.868 -0.079 0.000 0.943 103 T HN 0.627 nan 8.240 nan 0.000 0.444 104 T N 4.143 118.711 114.554 0.023 0.000 2.837 104 T HA 0.502 4.851 4.350 -0.001 0.000 0.285 104 T C -0.940 173.820 174.700 0.099 0.000 0.984 104 T CA -0.374 61.810 62.100 0.141 0.000 1.049 104 T CB 0.937 69.940 68.868 0.225 0.000 0.947 104 T HN 0.727 nan 8.240 nan 0.000 0.472 105 D N 2.896 123.382 120.400 0.143 0.000 2.478 105 D HA 0.231 4.871 4.640 -0.001 0.000 0.240 105 D C -0.451 175.964 176.300 0.191 0.000 1.364 105 D CA -0.427 53.649 54.000 0.127 0.000 0.987 105 D CB 0.801 41.662 40.800 0.102 0.000 1.328 105 D HN 0.356 nan 8.370 nan 0.000 0.584 106 L N 2.576 123.881 121.223 0.136 0.000 3.094 106 L HA 0.276 4.615 4.340 -0.001 0.000 0.254 106 L C 0.267 177.144 176.870 0.012 0.000 1.298 106 L CA -0.253 54.648 54.840 0.102 0.000 1.050 106 L CB 0.433 42.522 42.059 0.050 0.000 1.420 106 L HN 0.193 nan 8.230 nan 0.000 0.548 107 D N 0.857 121.297 120.400 0.067 0.000 2.468 107 D HA 0.243 4.882 4.640 -0.001 0.000 0.218 107 D C 1.156 177.502 176.300 0.076 0.000 1.155 107 D CA -0.066 53.956 54.000 0.037 0.000 0.924 107 D CB 1.604 42.432 40.800 0.047 0.000 1.029 107 D HN 0.233 nan 8.370 nan 0.000 0.515 108 A N 2.607 125.417 122.820 -0.017 0.000 2.076 108 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 108 A C 2.104 179.753 177.584 0.109 0.000 1.160 108 A CA 1.610 53.678 52.037 0.052 0.000 0.653 108 A CB -0.431 18.481 19.000 -0.147 0.000 0.801 108 A HN 0.560 nan 8.150 nan 0.000 0.455 109 S N -0.150 115.583 115.700 0.055 0.000 2.507 109 S HA -0.097 4.372 4.470 -0.001 0.000 0.235 109 S C 1.454 176.092 174.600 0.062 0.000 0.988 109 S CA 1.213 59.442 58.200 0.048 0.000 0.944 109 S CB -0.326 62.889 63.200 0.025 0.000 0.762 109 S HN 0.651 nan 8.310 nan 0.000 0.526 110 K N 0.380 120.831 120.400 0.085 0.000 2.459 110 K HA 0.217 4.536 4.320 -0.001 0.000 0.193 110 K C -0.053 176.592 176.600 0.076 0.000 1.030 110 K CA -0.004 56.328 56.287 0.074 0.000 1.026 110 K CB -0.026 32.522 32.500 0.079 0.000 0.809 110 K HN 0.386 nan 8.250 nan 0.000 0.504 111 I N 2.426 123.057 120.570 0.102 0.000 2.529 111 I HA 0.069 4.238 4.170 -0.001 0.000 0.284 111 I C 0.369 176.511 176.117 0.042 0.000 1.082 111 I CA 0.139 61.482 61.300 0.073 0.000 1.406 111 I CB 0.627 38.692 38.000 0.108 0.000 1.405 111 I HN 0.022 nan 8.210 nan 0.000 0.548 112 R N 3.450 123.962 120.500 0.020 0.000 2.711 112 R HA 0.567 4.906 4.340 -0.001 0.000 0.284 112 R C 0.442 176.743 176.300 0.001 0.000 0.968 112 R CA -0.432 55.678 56.100 0.016 0.000 0.924 112 R CB 1.849 32.160 30.300 0.019 0.000 1.162 112 R HN 0.827 nan 8.270 nan 0.000 0.465 113 S N 0.809 116.512 115.700 0.006 0.000 3.521 113 S HA -0.221 4.248 4.470 -0.001 0.000 0.631 113 S C 0.799 175.365 174.600 -0.056 0.000 2.557 113 S CA 1.921 60.118 58.200 -0.005 0.000 3.244 113 S CB -1.329 61.872 63.200 0.002 0.000 0.300 113 S HN 1.551 nan 8.310 nan 0.000 1.439 114 G N -0.665 108.038 108.800 -0.163 0.000 2.154 114 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.186 114 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.186 114 G C -0.360 174.281 174.900 -0.431 0.000 1.000 114 G CA 0.630 45.527 45.100 -0.338 0.000 0.664 114 G HN 1.601 nan 8.290 nan 0.000 0.513 115 Y N 1.287 121.356 120.300 -0.385 0.000 2.555 115 Y HA 0.686 5.235 4.550 -0.002 0.000 0.326 115 Y C -0.138 175.669 175.900 -0.155 0.000 0.984 115 Y CA -2.559 55.390 58.100 -0.251 0.000 1.298 115 Y CB -0.007 38.398 38.460 -0.092 0.000 1.094 115 Y HN 0.060 nan 8.280 nan 0.000 0.500 116 F N 2.358 122.508 119.950 0.332 0.000 2.410 116 F HA 0.142 4.668 4.527 -0.001 0.000 0.334 116 F C 0.987 176.953 175.800 0.278 0.000 1.134 116 F CA -0.681 57.464 58.000 0.243 0.000 1.227 116 F CB 0.387 39.483 39.000 0.160 0.000 1.194 116 F HN 0.365 nan 8.300 nan 0.000 0.571 117 D N 1.889 122.549 120.400 0.433 0.000 2.349 117 D HA -0.039 4.600 4.640 -0.001 0.000 0.266 117 D C 0.657 177.150 176.300 0.321 0.000 1.293 117 D CA 0.300 54.495 54.000 0.325 0.000 0.926 117 D CB 0.277 41.293 40.800 0.360 0.000 1.090 117 D HN 0.618 nan 8.370 nan 0.000 0.502 118 E N 2.333 122.681 120.200 0.245 0.000 2.533 118 E HA -0.125 4.224 4.350 -0.001 0.000 0.201 118 E C 1.287 177.931 176.600 0.073 0.000 1.097 118 E CA 0.223 56.734 56.400 0.186 0.000 0.887 118 E CB 0.201 30.011 29.700 0.184 0.000 0.855 118 E HN 0.509 nan 8.360 nan 0.000 0.540 119 R N -1.086 119.407 120.500 -0.011 0.000 2.393 119 R HA 0.067 4.407 4.340 -0.001 0.000 0.244 119 R C 0.452 176.464 176.300 -0.480 0.000 0.920 119 R CA 0.286 56.243 56.100 -0.237 0.000 1.076 119 R CB 0.223 30.333 30.300 -0.318 0.000 1.119 119 R HN 0.167 nan 8.270 nan 0.000 0.524 120 Y N 0.003 120.336 120.300 0.055 0.000 2.701 120 Y HA 0.274 4.822 4.550 -0.002 0.000 0.275 120 Y C 0.729 176.656 175.900 0.046 0.000 1.133 120 Y CA -0.379 57.744 58.100 0.039 0.000 1.241 120 Y CB 0.925 39.399 38.460 0.024 0.000 1.389 120 Y HN -0.243 nan 8.280 nan 0.000 0.486 121 V N 3.193 123.236 119.914 0.215 0.000 2.368 121 V HA 0.082 4.201 4.120 -0.001 0.000 0.266 121 V C 0.803 176.985 176.094 0.147 0.000 1.045 121 V CA -0.002 62.392 62.300 0.156 0.000 0.899 121 V CB 0.844 32.764 31.823 0.161 0.000 1.006 121 V HN 0.340 nan 8.190 nan 0.000 0.470 122 L N 3.521 124.825 121.223 0.135 0.000 2.131 122 L HA 0.110 4.449 4.340 -0.001 0.000 0.206 122 L C 0.950 177.885 176.870 0.108 0.000 1.087 122 L CA 0.828 55.739 54.840 0.119 0.000 0.767 122 L CB -0.092 42.045 42.059 0.131 0.000 0.917 122 L HN 0.808 nan 8.230 nan 0.000 0.441 123 S N -2.283 113.478 115.700 0.101 0.000 2.570 123 S HA 0.612 5.082 4.470 -0.001 0.000 0.270 123 S C -0.761 173.857 174.600 0.030 0.000 1.149 123 S CA -0.820 57.404 58.200 0.040 0.000 0.837 123 S CB 2.305 65.480 63.200 -0.041 0.000 1.124 123 S HN -0.058 nan 8.310 nan 0.000 0.465 124 S N 0.770 116.489 115.700 0.032 0.000 2.521 124 S HA 0.887 5.356 4.470 -0.001 0.000 0.295 124 S C -0.687 173.918 174.600 0.009 0.000 1.098 124 S CA -1.015 57.217 58.200 0.053 0.000 0.999 124 S CB 1.487 64.755 63.200 0.113 0.000 1.034 124 S HN 0.959 nan 8.310 nan 0.000 0.483 125 R N -0.097 120.396 120.500 -0.011 0.000 2.643 125 R HA 0.790 5.129 4.340 -0.001 0.000 0.269 125 R C -2.302 173.962 176.300 -0.061 0.000 1.037 125 R CA -0.817 55.267 56.100 -0.026 0.000 0.894 125 R CB 0.934 31.203 30.300 -0.052 0.000 1.238 125 R HN 0.364 nan 8.270 nan 0.000 0.459 126 V N 2.704 122.564 119.914 -0.090 0.000 2.531 126 V HA 0.615 4.734 4.120 -0.001 0.000 0.301 126 V C -0.515 175.464 176.094 -0.192 0.000 1.034 126 V CA -0.735 61.417 62.300 -0.248 0.000 0.865 126 V CB 1.596 33.114 31.823 -0.507 0.000 0.995 126 V HN 0.772 nan 8.190 nan 0.000 0.424 127 R N 2.630 123.047 120.500 -0.137 0.000 2.807 127 R HA 0.856 5.195 4.340 -0.001 0.000 0.276 127 R C -1.045 175.309 176.300 0.090 0.000 0.979 127 R CA -0.112 55.991 56.100 0.004 0.000 0.928 127 R CB 2.527 32.795 30.300 -0.054 0.000 1.191 127 R HN 0.775 nan 8.270 nan 0.000 0.471 128 T N 0.261 114.909 114.554 0.156 0.000 2.665 128 T HA 0.665 5.015 4.350 -0.001 0.000 0.303 128 T C -1.405 173.286 174.700 -0.014 0.000 1.334 128 T CA -0.190 61.977 62.100 0.112 0.000 1.011 128 T CB 1.542 70.556 68.868 0.244 0.000 1.573 128 T HN 0.771 nan 8.240 nan 0.000 0.492 129 G N 1.017 109.770 108.800 -0.079 0.000 2.619 129 G HA2 0.741 4.700 3.960 -0.001 0.000 0.296 129 G HA3 0.741 4.700 3.960 -0.001 0.000 0.296 129 G C -1.815 172.928 174.900 -0.260 0.000 1.334 129 G CA -0.604 44.418 45.100 -0.130 0.000 0.934 129 G HN 0.581 nan 8.290 nan 0.000 0.476 130 R N -0.133 120.195 120.500 -0.288 0.000 2.651 130 R HA 0.671 5.010 4.340 -0.001 0.000 0.278 130 R C -1.124 175.079 176.300 -0.162 0.000 1.010 130 R CA -0.737 55.095 56.100 -0.447 0.000 0.896 130 R CB 2.049 31.772 30.300 -0.961 0.000 1.211 130 R HN 0.519 nan 8.270 nan 0.000 0.456 131 S N 2.278 117.951 115.700 -0.046 0.000 2.503 131 S HA 0.536 5.005 4.470 -0.001 0.000 0.301 131 S C 0.084 174.920 174.600 0.394 0.000 1.087 131 S CA -0.781 57.498 58.200 0.132 0.000 1.042 131 S CB 1.367 64.532 63.200 -0.058 0.000 1.043 131 S HN 0.305 nan 8.310 nan 0.000 0.489 132 I N 2.927 123.855 120.570 0.596 0.000 2.337 132 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 132 I C 0.896 177.240 176.117 0.379 0.000 1.046 132 I CA -0.276 61.255 61.300 0.385 0.000 1.324 132 I CB 0.126 38.177 38.000 0.084 0.000 1.409 132 I HN 0.657 nan 8.210 nan 0.000 0.494 133 R N 4.372 125.088 120.500 0.361 0.000 2.640 133 R HA 0.249 4.589 4.340 -0.001 0.000 0.270 133 R C 1.124 177.603 176.300 0.297 0.000 1.024 133 R CA 1.282 57.555 56.100 0.289 0.000 1.085 133 R CB 0.277 30.718 30.300 0.234 0.000 0.963 133 R HN 0.949 nan 8.270 nan 0.000 0.426 134 G N 2.902 111.832 108.800 0.217 0.000 2.195 134 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 134 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 134 G C -0.243 174.781 174.900 0.207 0.000 0.984 134 G CA 0.118 45.333 45.100 0.190 0.000 0.633 134 G HN 0.474 nan 8.290 nan 0.000 0.525 135 L N 1.445 122.805 121.223 0.229 0.000 2.365 135 L HA 0.638 4.977 4.340 -0.001 0.000 0.273 135 L C 0.637 177.627 176.870 0.201 0.000 1.000 135 L CA -0.948 53.998 54.840 0.176 0.000 0.819 135 L CB 2.093 44.195 42.059 0.072 0.000 1.284 135 L HN 0.098 nan 8.230 nan 0.000 0.418 136 S N 2.157 117.931 115.700 0.124 0.000 2.576 136 S HA 0.366 4.835 4.470 -0.001 0.000 0.272 136 S C 0.103 174.780 174.600 0.130 0.000 1.352 136 S CA -0.535 57.701 58.200 0.060 0.000 1.021 136 S CB 0.483 63.677 63.200 -0.009 0.000 0.887 136 S HN 0.291 nan 8.310 nan 0.000 0.542 137 L N 2.498 123.682 121.223 -0.065 0.000 2.466 137 L HA 0.204 4.544 4.340 -0.001 0.000 0.257 137 L C -1.421 175.408 176.870 -0.069 0.000 1.189 137 L CA -1.897 52.862 54.840 -0.135 0.000 0.813 137 L CB -0.146 41.770 42.059 -0.237 0.000 1.118 137 L HN 0.410 nan 8.230 nan 0.000 0.471 138 P HA -0.154 nan 4.420 nan 0.000 0.218 138 P C -1.553 175.749 177.300 0.002 0.000 1.152 138 P CA 1.580 64.699 63.100 0.030 0.000 0.857 138 P CB -0.621 31.110 31.700 0.052 0.000 0.787 139 P HA -0.044 nan 4.420 nan 0.000 0.221 139 P C 0.938 178.190 177.300 -0.079 0.000 1.150 139 P CA 1.706 64.782 63.100 -0.041 0.000 0.800 139 P CB -0.292 31.361 31.700 -0.078 0.000 0.787 140 A N -1.487 121.165 122.820 -0.280 0.000 2.287 140 A HA 0.137 4.456 4.320 -0.001 0.000 0.214 140 A C 0.954 178.529 177.584 -0.015 0.000 1.228 140 A CA -0.039 51.892 52.037 -0.176 0.000 0.939 140 A CB -0.973 17.680 19.000 -0.579 0.000 0.992 140 A HN 0.347 nan 8.150 nan 0.000 0.502 141 C N 1.894 121.186 119.300 -0.013 0.000 2.634 141 C HA 0.513 4.972 4.460 -0.001 0.000 0.417 141 C C 1.167 176.190 174.990 0.054 0.000 1.334 141 C CA 0.008 59.046 59.018 0.034 0.000 1.829 141 C CB -0.892 26.880 27.740 0.053 0.000 2.665 141 C HN 0.642 nan 8.230 nan 0.000 0.614 142 T N 1.121 115.707 114.554 0.053 0.000 2.824 142 T HA 0.352 4.701 4.350 -0.001 0.000 0.277 142 T C 1.092 175.815 174.700 0.038 0.000 0.975 142 T CA -0.475 61.657 62.100 0.053 0.000 0.966 142 T CB 0.569 69.469 68.868 0.052 0.000 1.054 142 T HN 0.795 nan 8.240 nan 0.000 0.533 143 R N 0.113 120.634 120.500 0.034 0.000 2.081 143 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 143 R C 2.780 179.084 176.300 0.007 0.000 1.131 143 R CA 1.415 57.526 56.100 0.020 0.000 0.960 143 R CB -0.923 29.389 30.300 0.020 0.000 0.856 143 R HN 0.813 nan 8.270 nan 0.000 0.436 144 A N 1.139 123.967 122.820 0.014 0.000 1.902 144 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 144 A C 1.895 179.479 177.584 -0.001 0.000 1.181 144 A CA 1.378 53.420 52.037 0.008 0.000 0.623 144 A CB -0.326 18.686 19.000 0.020 0.000 0.818 144 A HN 0.319 nan 8.150 nan 0.000 0.443 145 E N -0.847 119.357 120.200 0.008 0.000 2.077 145 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 145 E C 2.331 178.898 176.600 -0.056 0.000 0.989 145 E CA 1.124 57.521 56.400 -0.005 0.000 0.800 145 E CB -0.178 29.535 29.700 0.022 0.000 0.746 145 E HN 0.567 nan 8.360 nan 0.000 0.452 146 R N 0.976 121.453 120.500 -0.038 0.000 2.096 146 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 146 R C 2.186 178.433 176.300 -0.089 0.000 1.127 146 R CA 1.246 57.311 56.100 -0.059 0.000 0.968 146 R CB 0.051 30.340 30.300 -0.018 0.000 0.861 146 R HN 0.045 nan 8.270 nan 0.000 0.440 147 R N -0.304 120.156 120.500 -0.067 0.000 2.148 147 R HA -0.117 4.223 4.340 -0.001 0.000 0.227 147 R C 2.055 178.289 176.300 -0.111 0.000 1.103 147 R CA 1.270 57.327 56.100 -0.072 0.000 0.983 147 R CB -0.092 30.182 30.300 -0.043 0.000 0.874 147 R HN 0.181 nan 8.270 nan 0.000 0.451 148 E N 0.631 120.758 120.200 -0.121 0.000 2.072 148 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 148 E C 1.820 178.228 176.600 -0.321 0.000 0.982 148 E CA 0.889 57.187 56.400 -0.170 0.000 0.803 148 E CB 0.007 29.646 29.700 -0.102 0.000 0.755 148 E HN -0.007 nan 8.360 nan 0.000 0.453 149 V N 1.072 120.787 119.914 -0.331 0.000 2.287 149 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 149 V C 2.438 178.332 176.094 -0.332 0.000 1.053 149 V CA 2.292 64.337 62.300 -0.426 0.000 1.027 149 V CB -0.530 31.001 31.823 -0.487 0.000 0.646 149 V HN 0.411 nan 8.190 nan 0.000 0.447 150 E N 0.020 120.081 120.200 -0.233 0.000 2.072 150 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 150 E C 2.458 178.903 176.600 -0.258 0.000 0.985 150 E CA 1.244 57.524 56.400 -0.200 0.000 0.801 150 E CB -0.037 29.601 29.700 -0.104 0.000 0.750 150 E HN 0.517 nan 8.360 nan 0.000 0.452 151 R N -0.078 120.282 120.500 -0.232 0.000 2.096 151 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 151 R C 2.457 178.591 176.300 -0.278 0.000 1.127 151 R CA 1.325 57.292 56.100 -0.220 0.000 0.968 151 R CB -0.174 30.031 30.300 -0.157 0.000 0.861 151 R HN 0.109 nan 8.270 nan 0.000 0.440 152 V N 0.149 119.832 119.914 -0.386 0.000 2.358 152 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 152 V C 2.212 178.074 176.094 -0.388 0.000 1.047 152 V CA 1.533 63.536 62.300 -0.495 0.000 1.035 152 V CB -0.166 31.102 31.823 -0.925 0.000 0.658 152 V HN 0.129 nan 8.190 nan 0.000 0.452 153 V N -0.521 119.178 119.914 -0.358 0.000 2.323 153 V HA -0.173 3.947 4.120 -0.001 0.000 0.244 153 V C 2.409 178.292 176.094 -0.351 0.000 1.041 153 V CA 1.633 63.749 62.300 -0.308 0.000 1.025 153 V CB -0.332 31.340 31.823 -0.252 0.000 0.656 153 V HN 0.391 nan 8.190 nan 0.000 0.451 154 V N 0.414 120.083 119.914 -0.409 0.000 2.490 154 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 154 V C 2.203 178.119 176.094 -0.296 0.000 1.061 154 V CA 2.124 64.146 62.300 -0.463 0.000 1.064 154 V CB -0.686 30.776 31.823 -0.603 0.000 0.670 154 V HN 0.557 nan 8.190 nan 0.000 0.461 155 D N 0.150 120.406 120.400 -0.240 0.000 2.183 155 D HA -0.033 4.606 4.640 -0.001 0.000 0.203 155 D C 2.193 178.400 176.300 -0.155 0.000 0.969 155 D CA 1.411 55.313 54.000 -0.163 0.000 0.842 155 D CB -0.200 40.523 40.800 -0.129 0.000 0.957 155 D HN 0.441 nan 8.370 nan 0.000 0.484 156 A N 0.608 123.311 122.820 -0.196 0.000 1.872 156 A HA -0.064 4.255 4.320 -0.001 0.000 0.214 156 A C 2.302 179.762 177.584 -0.207 0.000 1.187 156 A CA 0.694 52.624 52.037 -0.180 0.000 0.614 156 A CB -0.737 18.147 19.000 -0.193 0.000 0.826 156 A HN 0.184 nan 8.150 nan 0.000 0.442 157 L N 0.738 121.772 121.223 -0.315 0.000 2.079 157 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 157 L C 2.809 179.581 176.870 -0.163 0.000 1.081 157 L CA 1.636 56.211 54.840 -0.442 0.000 0.752 157 L CB -0.630 40.898 42.059 -0.885 0.000 0.896 157 L HN 0.616 nan 8.230 nan 0.000 0.433 158 S N -0.403 115.243 115.700 -0.090 0.000 2.547 158 S HA -0.054 4.416 4.470 -0.001 0.000 0.235 158 S C 1.713 176.319 174.600 0.010 0.000 0.980 158 S CA 0.709 58.918 58.200 0.015 0.000 0.941 158 S CB -0.332 62.862 63.200 -0.009 0.000 0.763 158 S HN 0.437 nan 8.310 nan 0.000 0.532 159 G N 0.621 109.404 108.800 -0.028 0.000 3.088 159 G HA2 0.359 4.318 3.960 -0.001 0.000 0.217 159 G HA3 0.359 4.318 3.960 -0.001 0.000 0.217 159 G C 0.297 175.197 174.900 -0.000 0.000 1.159 159 G CA -0.482 44.607 45.100 -0.018 0.000 0.760 159 G HN 0.463 nan 8.290 nan 0.000 0.550 160 L N 0.640 121.876 121.223 0.022 0.000 2.426 160 L HA 0.388 4.727 4.340 -0.001 0.000 0.271 160 L C 0.343 177.267 176.870 0.089 0.000 1.169 160 L CA 0.124 54.998 54.840 0.058 0.000 0.836 160 L CB 1.113 43.242 42.059 0.117 0.000 1.112 160 L HN 0.034 nan 8.230 nan 0.000 0.465 161 K N 0.633 121.071 120.400 0.062 0.000 2.372 161 K HA 0.722 5.042 4.320 -0.001 0.000 0.251 161 K C 0.312 176.942 176.600 0.050 0.000 1.055 161 K CA -0.229 56.091 56.287 0.055 0.000 0.879 161 K CB 1.702 34.219 32.500 0.028 0.000 1.384 161 K HN 0.689 nan 8.250 nan 0.000 0.465 162 G N 1.569 110.393 108.800 0.040 0.000 2.561 162 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.289 162 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.289 162 G C 0.349 175.274 174.900 0.042 0.000 1.169 162 G CA 0.733 45.852 45.100 0.030 0.000 0.980 162 G HN 0.883 nan 8.290 nan 0.000 0.550 163 D N 0.998 121.415 120.400 0.029 0.000 2.349 163 D HA 0.083 4.722 4.640 -0.001 0.000 0.224 163 D C 2.229 178.567 176.300 0.063 0.000 1.029 163 D CA 0.834 54.856 54.000 0.037 0.000 0.879 163 D CB -0.039 40.769 40.800 0.014 0.000 0.906 163 D HN 0.488 nan 8.370 nan 0.000 0.528 164 L N 0.124 121.396 121.223 0.082 0.000 2.607 164 L HA 0.317 4.656 4.340 -0.001 0.000 0.228 164 L C 1.159 178.234 176.870 0.341 0.000 1.123 164 L CA -0.346 54.605 54.840 0.184 0.000 0.890 164 L CB 0.083 42.193 42.059 0.086 0.000 1.103 164 L HN -0.043 nan 8.230 nan 0.000 0.468 165 A N 0.305 123.255 122.820 0.217 0.000 2.462 165 A HA 0.539 4.858 4.320 -0.001 0.000 0.243 165 A C 0.533 178.228 177.584 0.185 0.000 1.076 165 A CA 0.689 52.863 52.037 0.229 0.000 0.773 165 A CB 0.208 19.283 19.000 0.124 0.000 1.010 165 A HN 0.304 nan 8.150 nan 0.000 0.493 166 G N 0.495 109.423 108.800 0.213 0.000 2.815 166 G HA2 0.621 4.581 3.960 -0.001 0.000 0.305 166 G HA3 0.621 4.581 3.960 -0.001 0.000 0.305 166 G C -0.921 173.870 174.900 -0.182 0.000 1.277 166 G CA -0.578 44.394 45.100 -0.214 0.000 0.795 166 G HN 0.938 nan 8.290 nan 0.000 0.528 167 R N -1.309 118.853 120.500 -0.564 0.000 2.725 167 R HA 0.609 4.948 4.340 -0.001 0.000 0.277 167 R C -2.064 174.026 176.300 -0.349 0.000 0.987 167 R CA -0.774 55.099 56.100 -0.378 0.000 0.901 167 R CB 2.120 32.145 30.300 -0.459 0.000 1.207 167 R HN 0.584 nan 8.270 nan 0.000 0.463 168 Y N 2.928 123.095 120.300 -0.221 0.000 2.409 168 Y HA 0.480 5.029 4.550 -0.001 0.000 0.339 168 Y C -1.753 174.001 175.900 -0.244 0.000 1.033 168 Y CA -0.713 57.387 58.100 0.001 0.000 1.094 168 Y CB 1.274 39.842 38.460 0.181 0.000 1.210 168 Y HN 0.518 nan 8.280 nan 0.000 0.456 169 Y N 4.299 124.168 120.300 -0.717 0.000 2.361 169 Y HA 0.557 5.106 4.550 -0.001 0.000 0.337 169 Y C -0.212 175.216 175.900 -0.786 0.000 0.965 169 Y CA -1.181 56.588 58.100 -0.553 0.000 1.091 169 Y CB 1.466 39.751 38.460 -0.292 0.000 1.182 169 Y HN 0.397 nan 8.280 nan 0.000 0.450 170 R N 3.362 123.665 120.500 -0.327 0.000 2.254 170 R HA 0.325 4.664 4.340 -0.001 0.000 0.318 170 R C 0.808 177.016 176.300 -0.153 0.000 1.031 170 R CA -0.350 55.623 56.100 -0.211 0.000 0.905 170 R CB 0.919 31.195 30.300 -0.041 0.000 1.050 170 R HN 0.858 nan 8.270 nan 0.000 0.456 171 L N 1.569 122.677 121.223 -0.193 0.000 2.127 171 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 171 L C 2.280 179.076 176.870 -0.124 0.000 1.089 171 L CA 1.686 56.410 54.840 -0.194 0.000 0.757 171 L CB -0.539 41.357 42.059 -0.272 0.000 0.899 171 L HN 0.694 nan 8.230 nan 0.000 0.434 172 S N -0.169 115.465 115.700 -0.110 0.000 2.481 172 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 172 S C 1.224 175.800 174.600 -0.040 0.000 0.996 172 S CA 0.850 59.009 58.200 -0.069 0.000 0.942 172 S CB -0.216 62.945 63.200 -0.065 0.000 0.768 172 S HN 0.735 nan 8.310 nan 0.000 0.520 173 E N -0.097 120.082 120.200 -0.036 0.000 2.812 173 E HA 0.349 4.698 4.350 -0.001 0.000 0.211 173 E C -0.071 176.524 176.600 -0.010 0.000 0.986 173 E CA -0.474 55.916 56.400 -0.018 0.000 1.119 173 E CB -0.107 29.588 29.700 -0.009 0.000 1.046 173 E HN 0.457 nan 8.360 nan 0.000 0.474 174 M N 3.129 122.718 119.600 -0.019 0.000 2.200 174 M HA 0.103 4.582 4.480 -0.001 0.000 0.355 174 M C 0.294 176.592 176.300 -0.003 0.000 1.283 174 M CA 0.078 55.377 55.300 -0.001 0.000 1.124 174 M CB 0.952 33.527 32.600 -0.042 0.000 1.625 174 M HN 0.186 nan 8.290 nan 0.000 0.463 175 T N 0.787 115.349 114.554 0.014 0.000 2.849 175 T HA 0.234 4.583 4.350 -0.001 0.000 0.284 175 T C 0.738 175.433 174.700 -0.008 0.000 1.004 175 T CA -0.529 61.574 62.100 0.005 0.000 1.021 175 T CB 0.846 69.723 68.868 0.015 0.000 1.013 175 T HN 0.801 nan 8.240 nan 0.000 0.527 176 E N 0.551 120.745 120.200 -0.011 0.000 2.153 176 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 176 E C 2.395 178.982 176.600 -0.022 0.000 0.988 176 E CA 1.066 57.454 56.400 -0.019 0.000 0.811 176 E CB -0.357 29.334 29.700 -0.015 0.000 0.746 176 E HN 0.784 nan 8.360 nan 0.000 0.466 177 A N 1.683 124.496 122.820 -0.012 0.000 1.858 177 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 177 A C 1.957 179.531 177.584 -0.017 0.000 1.190 177 A CA 1.537 53.568 52.037 -0.011 0.000 0.617 177 A CB -0.444 18.557 19.000 0.003 0.000 0.827 177 A HN 0.162 nan 8.150 nan 0.000 0.443 178 E N -0.662 119.539 120.200 0.001 0.000 2.085 178 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 178 E C 2.255 178.795 176.600 -0.100 0.000 0.994 178 E CA 1.356 57.750 56.400 -0.010 0.000 0.801 178 E CB -0.243 29.506 29.700 0.082 0.000 0.743 178 E HN 0.822 nan 8.360 nan 0.000 0.453 179 Q N 0.859 120.609 119.800 -0.082 0.000 2.135 179 Q HA -0.283 4.056 4.340 -0.001 0.000 0.204 179 Q C 2.219 178.159 176.000 -0.101 0.000 0.981 179 Q CA 1.620 57.360 55.803 -0.105 0.000 0.856 179 Q CB 0.057 28.750 28.738 -0.075 0.000 0.902 179 Q HN 0.074 nan 8.270 nan 0.000 0.425 180 Q N 0.277 120.029 119.800 -0.081 0.000 2.083 180 Q HA -0.194 4.145 4.340 -0.001 0.000 0.198 180 Q C 1.888 177.822 176.000 -0.109 0.000 0.969 180 Q CA 1.942 57.696 55.803 -0.081 0.000 0.838 180 Q CB -0.245 28.457 28.738 -0.061 0.000 0.900 180 Q HN 0.373 nan 8.270 nan 0.000 0.436 181 Q N 0.009 119.745 119.800 -0.107 0.000 2.061 181 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 181 Q C 1.912 177.798 176.000 -0.189 0.000 0.984 181 Q CA 1.837 57.562 55.803 -0.130 0.000 0.846 181 Q CB -0.463 28.224 28.738 -0.085 0.000 0.902 181 Q HN 0.541 nan 8.270 nan 0.000 0.421 182 L N -0.402 120.710 121.223 -0.185 0.000 2.131 182 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 182 L C 2.298 179.080 176.870 -0.147 0.000 1.092 182 L CA 0.846 55.586 54.840 -0.166 0.000 0.759 182 L CB -0.388 41.566 42.059 -0.175 0.000 0.903 182 L HN 0.286 nan 8.230 nan 0.000 0.435 183 I N -0.447 120.036 120.570 -0.145 0.000 2.353 183 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 183 I C 1.972 177.925 176.117 -0.273 0.000 1.119 183 I CA 0.979 62.203 61.300 -0.127 0.000 1.417 183 I CB -0.353 37.594 38.000 -0.088 0.000 1.078 183 I HN 0.248 nan 8.210 nan 0.000 0.421 184 D N 0.921 121.139 120.400 -0.303 0.000 2.144 184 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 184 D C 1.582 177.513 176.300 -0.616 0.000 0.978 184 D CA 1.197 54.955 54.000 -0.403 0.000 0.833 184 D CB -0.291 40.353 40.800 -0.260 0.000 0.961 184 D HN 0.317 nan 8.370 nan 0.000 0.470 185 D N -0.104 119.943 120.400 -0.588 0.000 2.347 185 D HA -0.082 4.557 4.640 -0.001 0.000 0.215 185 D C 0.100 175.987 176.300 -0.689 0.000 0.976 185 D CA 0.472 53.981 54.000 -0.818 0.000 0.884 185 D CB 0.093 40.102 40.800 -1.318 0.000 0.915 185 D HN 0.333 nan 8.370 nan 0.000 0.526 186 H N -1.268 117.673 119.070 -0.215 0.000 2.880 186 H HA -0.169 4.386 4.556 -0.001 0.000 0.304 186 H C 0.296 175.860 175.328 0.393 0.000 1.259 186 H CA 0.288 56.373 56.048 0.062 0.000 1.153 186 H CB -1.914 27.892 29.762 0.073 0.000 1.395 186 H HN 0.215 nan 8.280 nan 0.000 0.420 187 F N -0.752 119.329 119.950 0.218 0.000 2.717 187 F HA 0.201 4.727 4.527 -0.002 0.000 0.297 187 F C 1.372 177.420 175.800 0.413 0.000 1.113 187 F CA -0.381 57.823 58.000 0.341 0.000 1.319 187 F CB 0.219 39.327 39.000 0.180 0.000 1.097 187 F HN 0.073 nan 8.300 nan 0.000 0.595 188 L N 1.071 122.497 121.223 0.338 0.000 2.436 188 L HA 0.367 4.706 4.340 -0.001 0.000 0.265 188 L C -0.481 176.387 176.870 -0.003 0.000 1.168 188 L CA -0.360 54.492 54.840 0.020 0.000 0.815 188 L CB 0.443 42.461 42.059 -0.069 0.000 1.109 188 L HN 0.017 nan 8.230 nan 0.000 0.462 189 F N 0.187 119.968 119.950 -0.282 0.000 2.613 189 F HA 0.812 5.338 4.527 -0.001 0.000 0.314 189 F C -1.127 174.591 175.800 -0.136 0.000 1.075 189 F CA -1.250 56.525 58.000 -0.374 0.000 0.945 189 F CB 0.913 39.292 39.000 -1.034 0.000 1.310 189 F HN 0.520 nan 8.300 nan 0.000 0.467 190 D N -0.691 119.800 120.400 0.151 0.000 2.687 190 D HA 0.295 4.934 4.640 -0.001 0.000 0.264 190 D C -1.387 174.812 176.300 -0.169 0.000 1.091 190 D CA -1.252 52.797 54.000 0.081 0.000 1.123 190 D CB 0.617 41.397 40.800 -0.032 0.000 1.407 190 D HN 0.758 nan 8.370 nan 0.000 0.591 191 K N 0.241 120.249 120.400 -0.654 0.000 2.491 191 K HA 0.089 4.408 4.320 -0.001 0.000 0.279 191 K C -2.191 173.980 176.600 -0.716 0.000 1.026 191 K CA -0.812 54.609 56.287 -1.444 0.000 1.070 191 K CB -0.111 31.726 32.500 -1.105 0.000 0.887 191 K HN 0.159 nan 8.250 nan 0.000 0.481 192 P HA -0.098 nan 4.420 nan 0.000 0.268 192 P C 0.163 177.334 177.300 -0.215 0.000 1.205 192 P CA -0.227 62.699 63.100 -0.291 0.000 0.771 192 P CB 0.861 32.443 31.700 -0.196 0.000 0.858 193 V N -0.174 119.662 119.914 -0.130 0.000 3.570 193 V HA 0.123 4.243 4.120 -0.001 0.000 0.257 193 V C 0.903 176.962 176.094 -0.059 0.000 1.272 193 V CA 0.278 62.521 62.300 -0.095 0.000 1.079 193 V CB -0.336 31.439 31.823 -0.079 0.000 0.829 193 V HN 0.493 nan 8.190 nan 0.000 0.454 194 S N 3.740 119.413 115.700 -0.044 0.000 2.544 194 S HA 0.151 4.620 4.470 -0.001 0.000 0.290 194 S C -0.480 174.108 174.600 -0.020 0.000 1.276 194 S CA -0.169 58.017 58.200 -0.023 0.000 1.075 194 S CB 0.840 64.036 63.200 -0.007 0.000 0.849 194 S HN 0.528 nan 8.310 nan 0.000 0.494 195 P HA -0.068 nan 4.420 nan 0.000 0.226 195 P C 1.363 178.664 177.300 0.000 0.000 1.153 195 P CA 0.756 63.848 63.100 -0.013 0.000 0.777 195 P CB 0.023 31.712 31.700 -0.019 0.000 0.794 196 L N -1.648 119.578 121.223 0.005 0.000 2.201 196 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 196 L C 2.268 179.156 176.870 0.030 0.000 1.105 196 L CA 0.945 55.796 54.840 0.020 0.000 0.775 196 L CB -0.766 41.308 42.059 0.024 0.000 0.913 196 L HN 0.008 nan 8.230 nan 0.000 0.440 197 L N -0.550 120.686 121.223 0.022 0.000 2.221 197 L HA -0.043 4.296 4.340 -0.001 0.000 0.202 197 L C 2.844 179.733 176.870 0.031 0.000 1.074 197 L CA 1.962 56.819 54.840 0.029 0.000 0.795 197 L CB -1.145 40.922 42.059 0.014 0.000 0.960 197 L HN 0.320 nan 8.230 nan 0.000 0.458 198 T N -3.145 111.416 114.554 0.011 0.000 2.867 198 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 198 T C 1.862 176.582 174.700 0.034 0.000 1.057 198 T CA 0.958 63.067 62.100 0.015 0.000 1.136 198 T CB -0.447 68.415 68.868 -0.010 0.000 0.874 198 T HN 0.168 nan 8.240 nan 0.000 0.466 199 A N 1.389 124.227 122.820 0.030 0.000 2.067 199 A HA 0.540 4.859 4.320 -0.001 0.000 0.219 199 A C 2.439 180.060 177.584 0.061 0.000 1.158 199 A CA 1.150 53.208 52.037 0.035 0.000 0.661 199 A CB -0.896 18.118 19.000 0.023 0.000 0.801 199 A HN 0.772 nan 8.150 nan 0.000 0.452 200 A N -1.480 121.387 122.820 0.079 0.000 2.337 200 A HA 0.443 4.762 4.320 -0.001 0.000 0.227 200 A C 1.612 179.287 177.584 0.150 0.000 1.259 200 A CA 0.914 53.026 52.037 0.125 0.000 0.870 200 A CB -1.026 18.046 19.000 0.119 0.000 0.927 200 A HN 1.758 nan 8.150 nan 0.000 0.497 201 G N -0.663 108.209 108.800 0.120 0.000 2.179 201 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 201 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 201 G C 0.623 175.598 174.900 0.125 0.000 1.010 201 G CA 0.666 45.842 45.100 0.128 0.000 0.736 201 G HN 0.462 nan 8.290 nan 0.000 0.513 202 M N -0.283 119.384 119.600 0.110 0.000 2.563 202 M HA 0.350 4.830 4.480 -0.001 0.000 0.231 202 M C 1.966 178.370 176.300 0.173 0.000 1.136 202 M CA 1.072 56.447 55.300 0.125 0.000 1.026 202 M CB 0.395 33.054 32.600 0.099 0.000 1.597 202 M HN 0.522 nan 8.290 nan 0.000 0.495 203 A N 0.078 122.991 122.820 0.154 0.000 2.508 203 A HA 0.294 4.614 4.320 -0.001 0.000 0.257 203 A C 0.444 178.185 177.584 0.263 0.000 1.226 203 A CA -0.456 51.702 52.037 0.203 0.000 0.947 203 A CB 0.198 19.206 19.000 0.014 0.000 1.079 203 A HN 0.285 nan 8.150 nan 0.000 0.531 204 R N 1.401 122.025 120.500 0.205 0.000 2.679 204 R HA 0.206 4.545 4.340 -0.001 0.000 0.268 204 R C -0.172 176.242 176.300 0.190 0.000 1.044 204 R CA 0.599 56.801 56.100 0.171 0.000 1.105 204 R CB 0.073 30.452 30.300 0.131 0.000 0.989 204 R HN 0.359 nan 8.270 nan 0.000 0.447 205 D N -0.429 120.062 120.400 0.153 0.000 3.039 205 D HA -0.260 4.380 4.640 -0.001 0.000 0.222 205 D C -0.514 175.864 176.300 0.129 0.000 1.179 205 D CA 0.881 54.951 54.000 0.117 0.000 0.880 205 D CB -0.781 40.060 40.800 0.068 0.000 1.115 205 D HN 0.554 nan 8.370 nan 0.000 0.416 206 W N 2.448 123.771 121.300 0.038 0.000 2.257 206 W HA 0.072 4.731 4.660 -0.001 0.000 0.337 206 W C -1.356 175.179 176.519 0.027 0.000 1.321 206 W CA -0.260 57.108 57.345 0.039 0.000 1.267 206 W CB 0.310 29.794 29.460 0.040 0.000 1.187 206 W HN 0.008 nan 8.180 nan 0.000 0.565 207 P HA -0.002 nan 4.420 nan 0.000 0.259 207 P C -0.084 176.913 177.300 -0.504 0.000 1.530 207 P CA -0.042 62.535 63.100 -0.872 0.000 1.022 207 P CB -0.053 31.303 31.700 -0.574 0.000 1.514 208 D N 1.769 122.016 120.400 -0.254 0.000 2.581 208 D HA 0.007 4.646 4.640 -0.001 0.000 0.238 208 D C 0.976 177.178 176.300 -0.163 0.000 1.145 208 D CA 1.308 55.218 54.000 -0.150 0.000 0.866 208 D CB 0.478 41.238 40.800 -0.067 0.000 1.151 208 D HN 0.248 nan 8.370 nan 0.000 0.500 209 A N 3.447 126.200 122.820 -0.112 0.000 2.861 209 A HA -0.241 4.078 4.320 -0.001 0.000 0.261 209 A C 0.300 177.847 177.584 -0.061 0.000 1.351 209 A CA 1.043 53.040 52.037 -0.066 0.000 0.904 209 A CB -0.996 17.970 19.000 -0.057 0.000 1.076 209 A HN 0.623 nan 8.150 nan 0.000 0.729 210 R N -0.363 120.044 120.500 -0.155 0.000 2.486 210 R HA 0.735 5.074 4.340 -0.001 0.000 0.286 210 R C 0.476 176.790 176.300 0.024 0.000 0.999 210 R CA 0.241 56.293 56.100 -0.080 0.000 0.993 210 R CB 1.154 31.274 30.300 -0.300 0.000 1.084 210 R HN 1.139 nan 8.270 nan 0.000 0.487 211 G N 0.613 109.537 108.800 0.207 0.000 2.608 211 G HA2 0.626 4.585 3.960 -0.001 0.000 0.291 211 G HA3 0.626 4.585 3.960 -0.001 0.000 0.291 211 G C -1.330 173.705 174.900 0.226 0.000 1.425 211 G CA -0.702 44.434 45.100 0.061 0.000 0.787 211 G HN 0.366 nan 8.290 nan 0.000 0.484 212 I N -0.283 120.300 120.570 0.022 0.000 2.582 212 I HA 0.543 4.713 4.170 -0.001 0.000 0.292 212 I C -1.423 174.952 176.117 0.430 0.000 1.066 212 I CA -0.547 60.946 61.300 0.322 0.000 1.053 212 I CB 2.688 40.794 38.000 0.177 0.000 1.241 212 I HN 0.656 nan 8.210 nan 0.000 0.421 213 W N 6.991 128.497 121.300 0.343 0.000 2.883 213 W HA 0.599 5.259 4.660 -0.002 0.000 0.335 213 W C -1.326 175.296 176.519 0.171 0.000 1.083 213 W CA -0.215 57.292 57.345 0.271 0.000 1.233 213 W CB 1.217 30.863 29.460 0.310 0.000 1.412 213 W HN 0.629 nan 8.180 nan 0.000 0.490 214 H N 2.026 120.692 119.070 -0.674 0.000 3.012 214 H HA 0.508 5.063 4.556 -0.001 0.000 0.367 214 H C -0.495 174.115 175.328 -1.197 0.000 1.211 214 H CA -1.240 54.342 56.048 -0.776 0.000 1.139 214 H CB 0.681 30.239 29.762 -0.342 0.000 1.838 214 H HN 0.424 nan 8.280 nan 0.000 0.550 215 N N 1.280 119.643 118.700 -0.562 0.000 2.399 215 N HA -0.005 4.735 4.740 -0.001 0.000 0.250 215 N C 0.195 175.741 175.510 0.061 0.000 1.272 215 N CA -0.351 52.542 53.050 -0.262 0.000 0.928 215 N CB 0.335 38.878 38.487 0.093 0.000 1.158 215 N HN 0.741 nan 8.380 nan 0.000 0.463 216 N N 0.327 119.057 118.700 0.050 0.000 2.149 216 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 216 N C 0.850 176.429 175.510 0.115 0.000 1.019 216 N CA 1.487 54.599 53.050 0.104 0.000 0.857 216 N CB -0.236 38.289 38.487 0.063 0.000 0.997 216 N HN 0.857 nan 8.380 nan 0.000 0.426 217 E N 1.323 121.580 120.200 0.096 0.000 2.494 217 E HA 0.014 4.363 4.350 -0.001 0.000 0.193 217 E C -0.439 176.221 176.600 0.100 0.000 1.074 217 E CA 0.010 56.460 56.400 0.084 0.000 0.867 217 E CB -0.230 29.512 29.700 0.071 0.000 0.924 217 E HN 0.106 nan 8.360 nan 0.000 0.502 218 K N 0.605 121.082 120.400 0.128 0.000 3.148 218 K HA -0.177 4.142 4.320 -0.001 0.000 0.267 218 K C 0.259 176.994 176.600 0.225 0.000 0.996 218 K CA 0.742 57.136 56.287 0.177 0.000 0.737 218 K CB -2.045 30.540 32.500 0.140 0.000 1.308 218 K HN 0.469 nan 8.250 nan 0.000 0.470 219 S N -0.959 114.854 115.700 0.189 0.000 2.666 219 S HA 0.264 4.733 4.470 -0.001 0.000 0.239 219 S C -0.232 174.544 174.600 0.293 0.000 1.031 219 S CA -0.568 57.752 58.200 0.200 0.000 1.015 219 S CB 0.319 63.612 63.200 0.154 0.000 0.981 219 S HN 0.273 nan 8.310 nan 0.000 0.547 220 F N 1.725 121.707 119.950 0.054 0.000 2.579 220 F HA 0.648 5.174 4.527 -0.002 0.000 0.325 220 F C -1.224 174.619 175.800 0.072 0.000 1.162 220 F CA -1.557 56.508 58.000 0.109 0.000 0.946 220 F CB 1.629 40.762 39.000 0.223 0.000 1.211 220 F HN 0.099 nan 8.300 nan 0.000 0.447 221 L N 7.061 128.116 121.223 -0.280 0.000 2.365 221 L HA 0.661 5.001 4.340 -0.001 0.000 0.273 221 L C -1.302 175.395 176.870 -0.287 0.000 1.000 221 L CA -0.721 53.928 54.840 -0.318 0.000 0.819 221 L CB 1.985 43.701 42.059 -0.571 0.000 1.284 221 L HN 0.553 nan 8.230 nan 0.000 0.418 222 I N 3.042 123.643 120.570 0.052 0.000 2.478 222 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 222 I C -1.315 175.036 176.117 0.390 0.000 1.042 222 I CA -0.525 60.816 61.300 0.068 0.000 1.067 222 I CB 2.077 40.100 38.000 0.039 0.000 1.233 222 I HN 0.482 nan 8.210 nan 0.000 0.431 223 W N 6.135 127.491 121.300 0.094 0.000 2.391 223 W HA 0.490 5.149 4.660 -0.001 0.000 0.311 223 W C -0.486 176.090 176.519 0.094 0.000 1.087 223 W CA -0.968 56.472 57.345 0.157 0.000 1.209 223 W CB 1.366 30.811 29.460 -0.024 0.000 1.273 223 W HN -0.007 nan 8.180 nan 0.000 0.482 224 V N 5.463 125.615 119.914 0.397 0.000 2.394 224 V HA 0.190 4.309 4.120 -0.001 0.000 0.282 224 V C 0.329 176.516 176.094 0.154 0.000 1.031 224 V CA -0.932 61.510 62.300 0.238 0.000 0.881 224 V CB 0.997 32.978 31.823 0.263 0.000 0.982 224 V HN 0.655 nan 8.190 nan 0.000 0.451 225 N N 2.713 121.470 118.700 0.095 0.000 2.754 225 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 225 N C 0.864 176.399 175.510 0.041 0.000 1.093 225 N CA 1.386 54.477 53.050 0.069 0.000 0.699 225 N CB -0.388 38.117 38.487 0.030 0.000 1.016 225 N HN 0.930 nan 8.380 nan 0.000 0.552 226 E N 1.099 121.276 120.200 -0.039 0.000 2.402 226 E HA -0.008 4.342 4.350 -0.001 0.000 0.261 226 E C 0.994 177.618 176.600 0.039 0.000 0.823 226 E CA 0.495 56.831 56.400 -0.108 0.000 1.205 226 E CB 0.094 29.435 29.700 -0.598 0.000 1.431 226 E HN 0.534 nan 8.360 nan 0.000 0.518 227 E N 0.205 120.415 120.200 0.017 0.000 2.444 227 E HA 0.177 4.526 4.350 -0.001 0.000 0.191 227 E C -0.407 176.214 176.600 0.036 0.000 1.041 227 E CA -0.057 56.372 56.400 0.048 0.000 0.883 227 E CB 0.582 30.313 29.700 0.051 0.000 1.024 227 E HN 0.039 nan 8.360 nan 0.000 0.470 228 D N -0.992 119.429 120.400 0.034 0.000 2.725 228 D HA 0.111 4.750 4.640 -0.001 0.000 0.292 228 D C 0.105 176.450 176.300 0.075 0.000 1.288 228 D CA -0.646 53.353 54.000 -0.001 0.000 0.784 228 D CB 0.657 41.445 40.800 -0.019 0.000 1.308 228 D HN 0.026 nan 8.370 nan 0.000 0.429 229 H N -0.412 118.654 119.070 -0.006 0.000 2.319 229 H HA -0.042 4.513 4.556 -0.001 0.000 0.299 229 H C 0.702 176.024 175.328 -0.010 0.000 1.092 229 H CA 1.584 57.624 56.048 -0.013 0.000 1.302 229 H CB 0.389 30.141 29.762 -0.017 0.000 1.373 229 H HN 0.322 nan 8.280 nan 0.000 0.497 230 T N -1.224 113.393 114.554 0.105 0.000 2.916 230 T HA 0.521 4.870 4.350 -0.001 0.000 0.305 230 T C -0.807 173.890 174.700 -0.005 0.000 1.119 230 T CA -1.277 60.849 62.100 0.044 0.000 1.008 230 T CB 3.033 71.893 68.868 -0.014 0.000 1.129 230 T HN 0.004 nan 8.240 nan 0.000 0.480 231 R N 1.967 122.475 120.500 0.013 0.000 2.409 231 R HA 0.614 4.953 4.340 -0.001 0.000 0.313 231 R C -1.138 175.075 176.300 -0.145 0.000 0.953 231 R CA -0.744 55.325 56.100 -0.052 0.000 0.849 231 R CB 1.818 32.113 30.300 -0.008 0.000 1.171 231 R HN 0.654 nan 8.270 nan 0.000 0.458 232 V N 5.608 125.423 119.914 -0.164 0.000 2.398 232 V HA 0.547 4.667 4.120 -0.001 0.000 0.286 232 V C 0.356 176.368 176.094 -0.137 0.000 1.026 232 V CA -0.585 61.572 62.300 -0.237 0.000 0.868 232 V CB 1.638 33.310 31.823 -0.250 0.000 0.982 232 V HN 0.552 nan 8.190 nan 0.000 0.443 233 I N 3.377 123.789 120.570 -0.262 0.000 2.533 233 I HA 0.468 4.638 4.170 -0.001 0.000 0.290 233 I C -0.242 175.893 176.117 0.030 0.000 1.056 233 I CA -0.296 60.938 61.300 -0.110 0.000 1.057 233 I CB 2.250 40.085 38.000 -0.275 0.000 1.240 233 I HN 0.559 nan 8.210 nan 0.000 0.423 234 S N 8.046 123.895 115.700 0.248 0.000 2.478 234 S HA 0.846 5.315 4.470 -0.001 0.000 0.312 234 S C -0.582 174.118 174.600 0.167 0.000 1.094 234 S CA -0.640 57.773 58.200 0.354 0.000 1.081 234 S CB 0.662 64.164 63.200 0.504 0.000 1.007 234 S HN 0.625 nan 8.310 nan 0.000 0.475 235 M N 2.796 122.484 119.600 0.148 0.000 2.575 235 M HA 0.726 5.205 4.480 -0.001 0.000 0.284 235 M C -1.483 174.876 176.300 0.100 0.000 1.253 235 M CA -0.686 54.670 55.300 0.093 0.000 0.861 235 M CB 2.122 34.768 32.600 0.076 0.000 1.733 235 M HN 0.526 nan 8.290 nan 0.000 0.462 236 E N 0.725 120.965 120.200 0.068 0.000 2.388 236 E HA 0.399 4.749 4.350 -0.001 0.000 0.280 236 E C -1.781 174.847 176.600 0.047 0.000 1.019 236 E CA -0.879 55.557 56.400 0.060 0.000 0.806 236 E CB 3.307 33.031 29.700 0.040 0.000 1.246 236 E HN 0.642 nan 8.360 nan 0.000 0.443 237 K N 0.677 121.108 120.400 0.051 0.000 2.185 237 K HA 0.613 4.932 4.320 -0.001 0.000 0.271 237 K C 0.254 176.890 176.600 0.059 0.000 1.013 237 K CA 0.572 56.891 56.287 0.054 0.000 0.943 237 K CB 1.234 33.767 32.500 0.054 0.000 0.998 237 K HN 0.745 nan 8.250 nan 0.000 0.468 238 G N 0.312 109.159 108.800 0.079 0.000 2.500 238 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.209 238 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.209 238 G C 0.068 175.045 174.900 0.128 0.000 1.283 238 G CA -0.476 44.686 45.100 0.104 0.000 0.960 238 G HN 0.735 nan 8.290 nan 0.000 0.528 239 G N -0.649 108.233 108.800 0.136 0.000 4.238 239 G HA2 0.421 4.380 3.960 -0.001 0.000 0.292 239 G HA3 0.421 4.380 3.960 -0.001 0.000 0.292 239 G C 0.225 175.046 174.900 -0.131 0.000 1.036 239 G CA 0.631 45.860 45.100 0.214 0.000 0.812 239 G HN 0.772 nan 8.290 nan 0.000 0.489 240 N N 1.125 119.604 118.700 -0.368 0.000 3.245 240 N HA 0.130 4.869 4.740 -0.001 0.000 0.296 240 N C 1.861 177.184 175.510 -0.312 0.000 1.254 240 N CA -0.522 52.138 53.050 -0.649 0.000 1.190 240 N CB 0.239 38.319 38.487 -0.678 0.000 1.460 240 N HN 0.148 nan 8.380 nan 0.000 0.538 241 M N 1.848 121.271 119.600 -0.294 0.000 2.144 241 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 241 M C 1.988 178.230 176.300 -0.098 0.000 1.067 241 M CA 1.796 57.004 55.300 -0.153 0.000 1.095 241 M CB -0.193 32.279 32.600 -0.215 0.000 1.365 241 M HN 0.278 nan 8.290 nan 0.000 0.406 242 K N -0.647 119.660 120.400 -0.155 0.000 2.032 242 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 242 K C 2.354 178.968 176.600 0.023 0.000 1.048 242 K CA 1.852 58.120 56.287 -0.031 0.000 0.927 242 K CB -0.272 32.196 32.500 -0.053 0.000 0.712 242 K HN 0.419 nan 8.250 nan 0.000 0.441 243 R N 0.225 120.696 120.500 -0.048 0.000 2.092 243 R HA -0.081 4.259 4.340 -0.001 0.000 0.231 243 R C 2.061 178.377 176.300 0.027 0.000 1.119 243 R CA 1.114 57.202 56.100 -0.020 0.000 0.970 243 R CB -0.069 30.196 30.300 -0.058 0.000 0.864 243 R HN 0.060 nan 8.270 nan 0.000 0.440 244 V N 0.705 120.643 119.914 0.040 0.000 2.343 244 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 244 V C 1.988 178.199 176.094 0.195 0.000 1.051 244 V CA 1.789 64.148 62.300 0.098 0.000 1.036 244 V CB -0.610 31.258 31.823 0.074 0.000 0.654 244 V HN 0.322 nan 8.190 nan 0.000 0.451 245 F N 1.026 120.983 119.950 0.011 0.000 2.259 245 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 245 F C 2.303 178.181 175.800 0.130 0.000 1.088 245 F CA 1.486 59.519 58.000 0.054 0.000 1.358 245 F CB -0.220 38.775 39.000 -0.009 0.000 1.040 245 F HN 0.255 nan 8.300 nan 0.000 0.505 246 E N -0.238 119.971 120.200 0.015 0.000 2.072 246 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 246 E C 2.298 178.833 176.600 -0.107 0.000 0.985 246 E CA 1.022 57.363 56.400 -0.098 0.000 0.801 246 E CB -0.258 29.420 29.700 -0.037 0.000 0.750 246 E HN 0.342 nan 8.360 nan 0.000 0.452 247 R N 0.287 120.760 120.500 -0.046 0.000 2.092 247 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 247 R C 2.178 178.396 176.300 -0.137 0.000 1.119 247 R CA 0.978 57.009 56.100 -0.115 0.000 0.970 247 R CB -0.257 30.003 30.300 -0.067 0.000 0.864 247 R HN 0.133 nan 8.270 nan 0.000 0.440 248 F N 0.692 120.578 119.950 -0.107 0.000 2.069 248 F HA -0.292 4.234 4.527 -0.000 0.000 0.298 248 F C 2.144 177.875 175.800 -0.114 0.000 1.113 248 F CA 1.780 59.792 58.000 0.019 0.000 1.214 248 F CB -0.616 38.440 39.000 0.094 0.000 0.978 248 F HN 0.062 nan 8.300 nan 0.000 0.474 249 C N 0.485 119.669 119.300 -0.193 0.000 2.425 249 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 249 C C 2.831 177.674 174.990 -0.244 0.000 1.280 249 C CA 1.191 60.026 59.018 -0.306 0.000 1.744 249 C CB -1.375 26.131 27.740 -0.390 0.000 1.989 249 C HN 0.503 nan 8.230 nan 0.000 0.491 250 R N 0.813 121.177 120.500 -0.227 0.000 2.066 250 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 250 R C 2.371 178.536 176.300 -0.226 0.000 1.131 250 R CA 1.751 57.732 56.100 -0.199 0.000 0.955 250 R CB -0.666 29.522 30.300 -0.186 0.000 0.851 250 R HN 0.561 nan 8.270 nan 0.000 0.432 251 G N 0.769 109.359 108.800 -0.351 0.000 2.418 251 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 251 G HA3 -0.240 3.720 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 0.545 45.434 45.100 -0.351 0.000 0.771 251 G HN 0.221 nan 8.290 nan 0.000 0.545 252 L N -0.194 120.954 121.223 -0.125 0.000 2.083 252 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 252 L C 2.987 179.833 176.870 -0.041 0.000 1.083 252 L CA 1.237 56.012 54.840 -0.109 0.000 0.752 252 L CB -0.215 41.658 42.059 -0.310 0.000 0.899 252 L HN 0.199 nan 8.230 nan 0.000 0.433 253 K N -0.626 119.724 120.400 -0.083 0.000 2.097 253 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 253 K C 2.030 178.592 176.600 -0.064 0.000 1.050 253 K CA 0.986 57.237 56.287 -0.060 0.000 0.938 253 K CB 0.008 32.463 32.500 -0.076 0.000 0.718 253 K HN 0.053 nan 8.250 nan 0.000 0.442 254 E N 0.862 121.018 120.200 -0.074 0.000 2.072 254 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 254 E C 1.834 178.392 176.600 -0.070 0.000 0.985 254 E CA 0.828 57.185 56.400 -0.071 0.000 0.801 254 E CB -0.104 29.550 29.700 -0.076 0.000 0.750 254 E HN -0.037 nan 8.360 nan 0.000 0.452 255 V N 0.815 120.698 119.914 -0.051 0.000 2.343 255 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 255 V C 2.413 178.442 176.094 -0.107 0.000 1.051 255 V CA 2.141 64.405 62.300 -0.060 0.000 1.036 255 V CB -0.478 31.345 31.823 -0.001 0.000 0.654 255 V HN 0.382 nan 8.190 nan 0.000 0.451 256 E N 0.037 120.172 120.200 -0.109 0.000 2.106 256 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 256 E C 2.491 178.946 176.600 -0.241 0.000 0.984 256 E CA 0.968 57.170 56.400 -0.330 0.000 0.806 256 E CB -0.109 29.457 29.700 -0.223 0.000 0.750 256 E HN 0.365 nan 8.360 nan 0.000 0.458 257 R N 0.413 120.828 120.500 -0.142 0.000 2.073 257 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 257 R C 2.475 178.713 176.300 -0.104 0.000 1.134 257 R CA 1.231 57.265 56.100 -0.110 0.000 0.952 257 R CB -0.368 29.884 30.300 -0.081 0.000 0.850 257 R HN 0.310 nan 8.270 nan 0.000 0.433 258 L N 0.913 122.073 121.223 -0.104 0.000 2.141 258 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 258 L C 2.438 179.256 176.870 -0.086 0.000 1.094 258 L CA 1.071 55.857 54.840 -0.089 0.000 0.763 258 L CB -0.381 41.621 42.059 -0.094 0.000 0.908 258 L HN 0.309 nan 8.230 nan 0.000 0.437 259 I N -3.591 116.904 120.570 -0.124 0.000 2.716 259 I HA -0.151 4.018 4.170 -0.001 0.000 0.259 259 I C 2.153 178.269 176.117 -0.001 0.000 1.172 259 I CA 0.893 62.148 61.300 -0.074 0.000 1.478 259 I CB -0.377 37.531 38.000 -0.153 0.000 1.104 259 I HN 0.220 nan 8.210 nan 0.000 0.439 260 Q N 1.312 121.063 119.800 -0.081 0.000 2.297 260 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 260 Q C 1.893 177.870 176.000 -0.038 0.000 0.962 260 Q CA 1.207 56.972 55.803 -0.063 0.000 0.879 260 Q CB -0.085 28.591 28.738 -0.103 0.000 0.947 260 Q HN 0.646 nan 8.270 nan 0.000 0.462 261 E N 0.483 120.663 120.200 -0.033 0.000 2.204 261 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 261 E C 1.156 177.754 176.600 -0.003 0.000 0.989 261 E CA 0.557 56.942 56.400 -0.026 0.000 0.824 261 E CB 0.378 30.060 29.700 -0.030 0.000 0.756 261 E HN 0.083 nan 8.360 nan 0.000 0.477 262 R N -1.007 119.521 120.500 0.046 0.000 2.427 262 R HA 0.167 4.506 4.340 -0.001 0.000 0.262 262 R C 0.904 177.228 176.300 0.040 0.000 0.943 262 R CA 0.647 56.802 56.100 0.093 0.000 1.081 262 R CB 0.825 31.242 30.300 0.196 0.000 1.166 262 R HN 0.268 nan 8.270 nan 0.000 0.534 263 G N 0.222 108.996 108.800 -0.044 0.000 2.157 263 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.239 263 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.239 263 G C -0.456 174.246 174.900 -0.329 0.000 0.982 263 G CA -0.137 44.834 45.100 -0.215 0.000 0.650 263 G HN 0.261 nan 8.290 nan 0.000 0.527 264 W N 0.603 121.851 121.300 -0.087 0.000 2.509 264 W HA 0.767 5.426 4.660 -0.001 0.000 0.351 264 W C 0.560 177.004 176.519 -0.126 0.000 1.107 264 W CA -0.749 56.545 57.345 -0.085 0.000 1.264 264 W CB 0.923 30.331 29.460 -0.087 0.000 1.312 264 W HN 0.137 nan 8.180 nan 0.000 0.608 265 E N 0.412 120.712 120.200 0.167 0.000 2.392 265 E HA 0.458 4.808 4.350 -0.001 0.000 0.269 265 E C -1.388 175.314 176.600 0.170 0.000 0.924 265 E CA -1.150 55.277 56.400 0.046 0.000 0.784 265 E CB 1.833 31.580 29.700 0.079 0.000 1.292 265 E HN 0.014 nan 8.360 nan 0.000 0.447 266 F N 0.950 121.005 119.950 0.175 0.000 2.371 266 F HA 0.329 4.855 4.527 -0.001 0.000 0.329 266 F C 0.719 176.684 175.800 0.276 0.000 1.107 266 F CA -0.728 57.401 58.000 0.214 0.000 1.137 266 F CB 0.579 39.726 39.000 0.244 0.000 1.214 266 F HN 0.213 nan 8.300 nan 0.000 0.536 267 M N 2.465 122.349 119.600 0.473 0.000 2.184 267 M HA 0.143 4.622 4.480 -0.001 0.000 0.351 267 M C -1.109 175.439 176.300 0.413 0.000 1.395 267 M CA 0.470 55.973 55.300 0.339 0.000 1.117 267 M CB 0.433 33.160 32.600 0.211 0.000 1.708 267 M HN 0.703 nan 8.290 nan 0.000 0.468 268 W N 5.332 126.685 121.300 0.089 0.000 3.363 268 W HA 0.467 5.126 4.660 -0.002 0.000 0.306 268 W C -1.826 174.652 176.519 -0.069 0.000 1.253 268 W CA -0.537 56.774 57.345 -0.057 0.000 1.195 268 W CB 1.237 30.619 29.460 -0.130 0.000 1.366 268 W HN 0.723 nan 8.180 nan 0.000 0.551 269 N N 1.125 119.198 118.700 -1.046 0.000 2.591 269 N HA 0.235 4.975 4.740 -0.001 0.000 0.263 269 N C 0.009 174.558 175.510 -1.602 0.000 1.308 269 N CA -0.364 52.093 53.050 -0.989 0.000 0.837 269 N CB 1.401 39.645 38.487 -0.404 0.000 1.548 269 N HN 0.585 nan 8.380 nan 0.000 0.493 270 E N -0.121 119.470 120.200 -1.016 0.000 2.338 270 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 270 E C 1.108 177.526 176.600 -0.303 0.000 1.007 270 E CA 0.850 56.888 56.400 -0.603 0.000 0.849 270 E CB -0.141 29.471 29.700 -0.147 0.000 0.774 270 E HN 0.734 nan 8.360 nan 0.000 0.506 271 R N 0.678 121.014 120.500 -0.274 0.000 2.223 271 R HA 0.159 4.498 4.340 -0.001 0.000 0.198 271 R C 1.676 177.920 176.300 -0.092 0.000 0.984 271 R CA 0.412 56.458 56.100 -0.090 0.000 1.018 271 R CB -0.007 30.255 30.300 -0.062 0.000 0.945 271 R HN 0.192 nan 8.270 nan 0.000 0.479 272 L N 0.522 121.548 121.223 -0.329 0.000 2.858 272 L HA 0.378 4.717 4.340 -0.001 0.000 0.251 272 L C 0.812 177.321 176.870 -0.602 0.000 1.149 272 L CA 0.114 54.698 54.840 -0.428 0.000 0.955 272 L CB 0.769 42.549 42.059 -0.466 0.000 1.289 272 L HN 0.515 nan 8.230 nan 0.000 0.542 273 G N 0.248 108.617 108.800 -0.719 0.000 2.552 273 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.265 273 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.265 273 G C -0.473 174.013 174.900 -0.689 0.000 1.234 273 G CA -0.184 44.468 45.100 -0.748 0.000 0.944 273 G HN 0.056 nan 8.290 nan 0.000 0.568 274 Y N 0.422 120.673 120.300 -0.082 0.000 2.425 274 Y HA 0.501 5.051 4.550 -0.002 0.000 0.331 274 Y C 1.400 177.207 175.900 -0.155 0.000 1.157 274 Y CA -0.007 58.099 58.100 0.009 0.000 1.372 274 Y CB 0.495 38.980 38.460 0.042 0.000 1.253 274 Y HN 0.439 nan 8.280 nan 0.000 0.536 275 I N 5.380 125.972 120.570 0.036 0.000 2.342 275 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 275 I C -0.342 175.766 176.117 -0.014 0.000 1.010 275 I CA -0.080 61.169 61.300 -0.085 0.000 1.308 275 I CB 0.529 38.478 38.000 -0.085 0.000 1.400 275 I HN 0.418 nan 8.210 nan 0.000 0.488 276 L N 3.884 125.099 121.223 -0.014 0.000 2.277 276 L HA 0.367 4.706 4.340 -0.001 0.000 0.254 276 L C 1.321 178.242 176.870 0.084 0.000 1.044 276 L CA -0.536 54.307 54.840 0.004 0.000 0.842 276 L CB 2.011 44.069 42.059 -0.001 0.000 1.422 276 L HN 0.573 nan 8.230 nan 0.000 0.422 277 T N -2.117 112.458 114.554 0.035 0.000 2.904 277 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 277 T C 0.550 175.339 174.700 0.149 0.000 1.059 277 T CA 0.541 62.678 62.100 0.061 0.000 1.137 277 T CB -0.061 68.800 68.868 -0.012 0.000 0.879 277 T HN 0.440 nan 8.240 nan 0.000 0.467 278 C N 2.486 121.875 119.300 0.149 0.000 2.295 278 C HA 0.615 5.075 4.460 -0.001 0.000 0.331 278 C C -1.309 173.827 174.990 0.244 0.000 1.280 278 C CA -2.079 57.049 59.018 0.184 0.000 1.746 278 C CB 1.150 28.966 27.740 0.126 0.000 2.328 278 C HN 0.337 nan 8.230 nan 0.000 0.521 279 P HA -0.148 nan 4.420 nan 0.000 0.220 279 P C 1.551 179.053 177.300 0.337 0.000 1.144 279 P CA 1.895 65.232 63.100 0.394 0.000 0.800 279 P CB 0.066 32.043 31.700 0.462 0.000 0.772 280 S N -1.978 113.860 115.700 0.231 0.000 2.474 280 S HA -0.051 4.418 4.470 -0.001 0.000 0.235 280 S C 1.486 176.220 174.600 0.222 0.000 0.997 280 S CA 0.786 59.091 58.200 0.175 0.000 0.949 280 S CB -0.860 62.376 63.200 0.060 0.000 0.766 280 S HN 0.097 nan 8.310 nan 0.000 0.517 281 N N 1.022 119.814 118.700 0.153 0.000 2.251 281 N HA 0.305 5.044 4.740 -0.001 0.000 0.217 281 N C -0.449 175.068 175.510 0.011 0.000 1.124 281 N CA -0.135 52.967 53.050 0.086 0.000 0.843 281 N CB -0.006 38.517 38.487 0.060 0.000 1.024 281 N HN 0.282 nan 8.380 nan 0.000 0.501 282 L N -0.038 121.155 121.223 -0.050 0.000 2.468 282 L HA 0.266 4.606 4.340 -0.001 0.000 0.253 282 L C 1.917 178.567 176.870 -0.366 0.000 1.237 282 L CA 1.062 55.751 54.840 -0.252 0.000 0.823 282 L CB -0.605 41.226 42.059 -0.380 0.000 1.124 282 L HN 0.429 nan 8.230 nan 0.000 0.504 283 G N 0.197 108.671 108.800 -0.543 0.000 4.026 283 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.309 283 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.309 283 G C 0.829 175.479 174.900 -0.417 0.000 1.411 283 G CA 1.255 45.802 45.100 -0.922 0.000 1.037 283 G HN 0.932 nan 8.290 nan 0.000 0.687 284 T N -1.364 113.129 114.554 -0.102 0.000 2.990 284 T HA 0.460 4.809 4.350 -0.001 0.000 0.249 284 T C 2.582 177.366 174.700 0.140 0.000 1.039 284 T CA 1.626 63.841 62.100 0.191 0.000 1.036 284 T CB 0.387 69.393 68.868 0.230 0.000 0.994 284 T HN 2.595 nan 8.240 nan 0.000 0.489 285 G N 1.709 110.540 108.800 0.051 0.000 2.296 285 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.282 285 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.282 285 G C -0.090 174.847 174.900 0.062 0.000 1.014 285 G CA 0.644 45.772 45.100 0.046 0.000 0.812 285 G HN 0.798 nan 8.290 nan 0.000 0.508 286 L N -0.112 121.154 121.223 0.073 0.000 2.292 286 L HA 0.731 5.070 4.340 -0.001 0.000 0.284 286 L C 0.471 177.341 176.870 -0.000 0.000 1.065 286 L CA -0.883 53.987 54.840 0.050 0.000 0.806 286 L CB 0.815 42.916 42.059 0.069 0.000 1.175 286 L HN 0.081 nan 8.230 nan 0.000 0.431 287 R N 4.750 125.231 120.500 -0.033 0.000 2.412 287 R HA 0.552 4.891 4.340 -0.001 0.000 0.304 287 R C -1.293 174.957 176.300 -0.083 0.000 1.066 287 R CA -0.527 55.549 56.100 -0.040 0.000 0.923 287 R CB 1.611 31.900 30.300 -0.019 0.000 1.156 287 R HN 0.727 nan 8.270 nan 0.000 0.513 288 A N 1.959 124.722 122.820 -0.095 0.000 2.276 288 A HA 0.807 5.127 4.320 -0.001 0.000 0.316 288 A C -0.126 177.429 177.584 -0.050 0.000 1.229 288 A CA -0.388 51.581 52.037 -0.113 0.000 0.851 288 A CB 1.486 20.384 19.000 -0.170 0.000 1.165 288 A HN 0.748 nan 8.150 nan 0.000 0.513 289 G N -0.130 108.655 108.800 -0.026 0.000 2.687 289 G HA2 0.751 4.710 3.960 -0.001 0.000 0.291 289 G HA3 0.751 4.710 3.960 -0.001 0.000 0.291 289 G C -0.922 173.991 174.900 0.022 0.000 1.420 289 G CA 0.133 45.237 45.100 0.006 0.000 0.796 289 G HN 1.885 nan 8.290 nan 0.000 0.485 290 V N -3.189 116.747 119.914 0.037 0.000 3.130 290 V HA 0.688 4.807 4.120 -0.001 0.000 0.310 290 V C -1.011 175.189 176.094 0.176 0.000 1.158 290 V CA -1.156 61.173 62.300 0.048 0.000 1.029 290 V CB 1.721 33.515 31.823 -0.048 0.000 1.057 290 V HN 0.876 nan 8.190 nan 0.000 0.436 291 H N 1.887 120.980 119.070 0.038 0.000 2.581 291 H HA 0.701 5.256 4.556 -0.001 0.000 0.308 291 H C -0.842 174.520 175.328 0.058 0.000 1.040 291 H CA -0.379 55.699 56.048 0.050 0.000 1.231 291 H CB 1.853 31.636 29.762 0.035 0.000 1.396 291 H HN 0.724 nan 8.280 nan 0.000 0.467 292 I N 3.193 123.873 120.570 0.184 0.000 2.689 292 I HA 0.284 4.453 4.170 -0.001 0.000 0.299 292 I C -1.010 175.215 176.117 0.181 0.000 1.059 292 I CA -0.954 60.440 61.300 0.156 0.000 1.055 292 I CB 1.857 39.920 38.000 0.104 0.000 1.243 292 I HN 0.433 nan 8.210 nan 0.000 0.425 293 K N 7.549 128.057 120.400 0.179 0.000 2.234 293 K HA 0.528 4.847 4.320 -0.001 0.000 0.277 293 K C -1.140 175.589 176.600 0.215 0.000 1.038 293 K CA -0.296 56.091 56.287 0.167 0.000 0.888 293 K CB 1.131 33.695 32.500 0.106 0.000 1.091 293 K HN 0.488 nan 8.250 nan 0.000 0.467 294 L N 5.414 126.749 121.223 0.188 0.000 2.511 294 L HA 0.214 4.553 4.340 -0.001 0.000 0.252 294 L C -2.165 174.724 176.870 0.031 0.000 1.542 294 L CA -1.467 53.411 54.840 0.063 0.000 0.822 294 L CB 1.266 43.285 42.059 -0.068 0.000 1.050 294 L HN 0.368 nan 8.230 nan 0.000 0.516 295 P HA -0.120 nan 4.420 nan 0.000 0.216 295 P C 1.657 178.944 177.300 -0.023 0.000 1.153 295 P CA 1.208 64.323 63.100 0.026 0.000 0.848 295 P CB 0.501 32.217 31.700 0.026 0.000 0.787 296 L N -1.631 119.568 121.223 -0.040 0.000 2.049 296 L HA -0.075 4.264 4.340 -0.001 0.000 0.203 296 L C 2.339 179.129 176.870 -0.132 0.000 1.074 296 L CA 0.831 55.633 54.840 -0.063 0.000 0.749 296 L CB -1.127 40.906 42.059 -0.042 0.000 0.907 296 L HN -0.053 nan 8.230 nan 0.000 0.439 297 L N 0.305 121.403 121.223 -0.208 0.000 2.187 297 L HA -0.182 4.157 4.340 -0.001 0.000 0.213 297 L C 2.657 179.146 176.870 -0.635 0.000 1.100 297 L CA 1.910 56.538 54.840 -0.353 0.000 0.765 297 L CB -0.521 41.303 42.059 -0.391 0.000 0.904 297 L HN 0.346 nan 8.230 nan 0.000 0.437 298 S N -2.166 113.179 115.700 -0.592 0.000 2.515 298 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 298 S C 1.694 176.189 174.600 -0.175 0.000 0.987 298 S CA 0.327 58.182 58.200 -0.574 0.000 0.936 298 S CB -0.305 62.820 63.200 -0.124 0.000 0.766 298 S HN 0.389 nan 8.310 nan 0.000 0.528 299 K N 1.271 121.597 120.400 -0.123 0.000 2.334 299 K HA 0.221 4.540 4.320 -0.001 0.000 0.195 299 K C 0.301 176.889 176.600 -0.020 0.000 1.045 299 K CA 0.108 56.374 56.287 -0.035 0.000 1.004 299 K CB -0.549 31.936 32.500 -0.025 0.000 0.837 299 K HN 0.440 nan 8.250 nan 0.000 0.510 300 D N 1.923 122.296 120.400 -0.045 0.000 2.417 300 D HA -0.030 4.609 4.640 -0.001 0.000 0.250 300 D C 0.842 177.174 176.300 0.053 0.000 1.166 300 D CA 0.172 54.171 54.000 -0.003 0.000 0.881 300 D CB 1.124 41.915 40.800 -0.016 0.000 1.164 300 D HN 0.081 nan 8.370 nan 0.000 0.467 301 S N 3.808 119.537 115.700 0.048 0.000 2.547 301 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 301 S C 1.431 176.072 174.600 0.068 0.000 0.980 301 S CA 0.439 58.674 58.200 0.059 0.000 0.941 301 S CB -0.003 63.216 63.200 0.032 0.000 0.763 301 S HN 0.514 nan 8.310 nan 0.000 0.532 302 R N -0.788 119.759 120.500 0.080 0.000 2.297 302 R HA 0.245 4.584 4.340 -0.001 0.000 0.197 302 R C 1.541 177.913 176.300 0.120 0.000 0.943 302 R CA 0.252 56.397 56.100 0.075 0.000 1.038 302 R CB -0.369 29.970 30.300 0.065 0.000 0.957 302 R HN 0.408 nan 8.270 nan 0.000 0.484 303 F N 2.901 122.828 119.950 -0.038 0.000 2.063 303 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 303 F C -0.978 174.780 175.800 -0.070 0.000 1.109 303 F CA 1.171 59.133 58.000 -0.063 0.000 1.212 303 F CB -1.139 37.804 39.000 -0.096 0.000 0.973 303 F HN -0.088 nan 8.300 nan 0.000 0.480 304 P HA -0.196 nan 4.420 nan 0.000 0.215 304 P C 1.530 178.716 177.300 -0.190 0.000 1.153 304 P CA 2.119 65.053 63.100 -0.277 0.000 0.853 304 P CB -0.076 31.539 31.700 -0.142 0.000 0.788 305 K N -0.154 120.188 120.400 -0.096 0.000 2.211 305 K HA -0.043 4.276 4.320 -0.001 0.000 0.203 305 K C 1.844 178.401 176.600 -0.072 0.000 1.050 305 K CA 1.175 57.421 56.287 -0.068 0.000 0.945 305 K CB -1.083 31.399 32.500 -0.029 0.000 0.732 305 K HN 0.084 nan 8.250 nan 0.000 0.451 306 I N -0.221 120.311 120.570 -0.063 0.000 2.233 306 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 306 I C 1.660 177.713 176.117 -0.108 0.000 1.093 306 I CA 0.421 61.699 61.300 -0.036 0.000 1.380 306 I CB -0.205 37.849 38.000 0.090 0.000 1.067 306 I HN 0.087 nan 8.210 nan 0.000 0.413 307 L N 0.844 121.939 121.223 -0.214 0.000 1.989 307 L HA -0.245 4.094 4.340 -0.001 0.000 0.211 307 L C 2.523 179.294 176.870 -0.165 0.000 1.071 307 L CA 1.831 56.524 54.840 -0.245 0.000 0.749 307 L CB -1.054 40.748 42.059 -0.430 0.000 0.890 307 L HN 0.286 nan 8.230 nan 0.000 0.431 308 E N -0.658 119.451 120.200 -0.152 0.000 2.058 308 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 308 E C 1.812 178.365 176.600 -0.078 0.000 0.997 308 E CA 1.567 57.906 56.400 -0.102 0.000 0.801 308 E CB 0.037 29.684 29.700 -0.088 0.000 0.746 308 E HN 0.448 nan 8.360 nan 0.000 0.450 309 N N 0.084 118.733 118.700 -0.085 0.000 2.309 309 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 309 N C 1.450 176.902 175.510 -0.096 0.000 1.018 309 N CA 0.692 53.694 53.050 -0.081 0.000 0.876 309 N CB 0.008 38.441 38.487 -0.091 0.000 0.972 309 N HN 0.238 nan 8.380 nan 0.000 0.434 310 L N 0.236 121.392 121.223 -0.113 0.000 2.591 310 L HA 0.224 4.564 4.340 -0.001 0.000 0.228 310 L C -0.019 176.802 176.870 -0.081 0.000 1.133 310 L CA 0.005 54.778 54.840 -0.113 0.000 0.880 310 L CB 0.049 42.037 42.059 -0.117 0.000 1.033 310 L HN 0.084 nan 8.230 nan 0.000 0.450 311 R N 0.380 120.838 120.500 -0.070 0.000 3.332 311 R HA -0.137 4.202 4.340 -0.001 0.000 0.263 311 R C -0.781 175.484 176.300 -0.059 0.000 1.053 311 R CA 0.499 56.567 56.100 -0.054 0.000 0.705 311 R CB -2.478 27.792 30.300 -0.050 0.000 1.166 311 R HN 0.316 nan 8.270 nan 0.000 0.427 312 L N 0.479 121.657 121.223 -0.075 0.000 2.341 312 L HA 0.469 4.809 4.340 -0.001 0.000 0.267 312 L C 0.525 177.341 176.870 -0.091 0.000 1.009 312 L CA -0.909 53.887 54.840 -0.074 0.000 0.819 312 L CB 2.160 44.172 42.059 -0.079 0.000 1.323 312 L HN 0.183 nan 8.230 nan 0.000 0.425 313 Q N 1.688 121.447 119.800 -0.069 0.000 2.413 313 Q HA 0.659 4.998 4.340 -0.001 0.000 0.276 313 Q C -1.654 174.316 176.000 -0.050 0.000 1.099 313 Q CA -1.074 54.687 55.803 -0.070 0.000 0.814 313 Q CB 2.942 31.659 28.738 -0.035 0.000 1.379 313 Q HN 0.599 nan 8.270 nan 0.000 0.436 314 K N 0.846 121.213 120.400 -0.054 0.000 2.340 314 K HA 0.794 5.113 4.320 -0.001 0.000 0.244 314 K C -0.921 175.731 176.600 0.087 0.000 0.973 314 K CA -0.974 55.325 56.287 0.019 0.000 0.828 314 K CB 2.433 34.900 32.500 -0.055 0.000 1.226 314 K HN 0.930 nan 8.250 nan 0.000 0.437 315 R N -0.459 120.140 120.500 0.164 0.000 2.747 315 R HA 0.468 4.807 4.340 -0.001 0.000 0.272 315 R C -0.622 175.770 176.300 0.153 0.000 1.032 315 R CA -1.089 55.098 56.100 0.144 0.000 0.896 315 R CB 0.601 30.958 30.300 0.096 0.000 1.253 315 R HN 0.710 nan 8.270 nan 0.000 0.461 316 G N -0.113 108.737 108.800 0.084 0.000 2.554 316 G HA2 0.142 4.101 3.960 -0.001 0.000 0.238 316 G HA3 0.142 4.101 3.960 -0.001 0.000 0.238 316 G C 0.228 175.098 174.900 -0.051 0.000 1.259 316 G CA -0.382 44.718 45.100 0.000 0.000 0.843 316 G HN 0.556 nan 8.290 nan 0.000 0.582 317 T N 1.292 115.745 114.554 -0.168 0.000 3.728 317 T HA 0.178 4.527 4.350 -0.001 0.000 0.260 317 T C 2.077 176.688 174.700 -0.148 0.000 1.177 317 T CA 1.440 63.360 62.100 -0.301 0.000 0.987 317 T CB -0.885 67.765 68.868 -0.363 0.000 1.012 317 T HN 1.553 nan 8.240 nan 0.000 0.581 318 G N 1.438 110.221 108.800 -0.029 0.000 4.236 318 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.222 318 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.222 318 G C 0.820 175.718 174.900 -0.002 0.000 1.354 318 G CA -0.059 45.058 45.100 0.028 0.000 0.966 318 G HN 0.879 nan 8.290 nan 0.000 0.624 319 G N 0.913 109.692 108.800 -0.036 0.000 3.316 319 G HA2 0.528 4.487 3.960 -0.001 0.000 0.255 319 G HA3 0.528 4.487 3.960 -0.001 0.000 0.255 319 G C 0.106 174.978 174.900 -0.047 0.000 0.880 319 G CA 0.546 45.624 45.100 -0.038 0.000 1.956 319 G HN 1.077 nan 8.290 nan 0.000 0.634 320 V N 0.911 120.805 119.914 -0.034 0.000 2.567 320 V HA 0.288 4.407 4.120 -0.001 0.000 0.289 320 V C 0.356 176.436 176.094 -0.023 0.000 1.049 320 V CA -0.722 61.555 62.300 -0.038 0.000 0.969 320 V CB 1.749 33.557 31.823 -0.026 0.000 0.995 320 V HN 0.451 nan 8.190 nan 0.000 0.471 321 D N 2.110 122.493 120.400 -0.027 0.000 2.540 321 D HA 0.182 4.821 4.640 -0.001 0.000 0.229 321 D C 1.397 177.689 176.300 -0.014 0.000 1.258 321 D CA 0.258 54.247 54.000 -0.018 0.000 1.158 321 D CB 1.424 42.212 40.800 -0.021 0.000 1.178 321 D HN 0.483 nan 8.370 nan 0.000 0.541 322 T N 0.078 114.624 114.554 -0.012 0.000 2.777 322 T HA 0.188 4.537 4.350 -0.001 0.000 0.266 322 T C 0.515 175.210 174.700 -0.008 0.000 1.040 322 T CA 1.057 63.154 62.100 -0.006 0.000 1.141 322 T CB -0.022 68.843 68.868 -0.005 0.000 0.868 322 T HN 0.420 nan 8.240 nan 0.000 0.444 323 A N 0.741 123.550 122.820 -0.020 0.000 2.411 323 A HA 0.763 5.083 4.320 -0.001 0.000 0.285 323 A C -0.287 177.261 177.584 -0.060 0.000 1.129 323 A CA -0.816 51.202 52.037 -0.031 0.000 0.736 323 A CB 0.889 19.875 19.000 -0.024 0.000 1.186 323 A HN 0.399 nan 8.150 nan 0.000 0.445 324 A N 3.376 126.143 122.820 -0.088 0.000 2.492 324 A HA 0.532 4.852 4.320 -0.001 0.000 0.254 324 A C 1.451 178.934 177.584 -0.168 0.000 1.091 324 A CA 0.831 52.793 52.037 -0.126 0.000 0.768 324 A CB -0.812 18.095 19.000 -0.155 0.000 1.028 324 A HN 2.628 nan 8.150 nan 0.000 0.498 325 T N 0.972 115.445 114.554 -0.134 0.000 5.178 325 T HA -0.151 4.198 4.350 -0.001 0.000 0.162 325 T C 0.941 175.562 174.700 -0.132 0.000 1.670 325 T CA 1.800 63.823 62.100 -0.129 0.000 1.037 325 T CB -1.350 67.428 68.868 -0.150 0.000 1.208 325 T HN 2.656 nan 8.240 nan 0.000 0.400 326 G N -0.310 108.394 108.800 -0.161 0.000 2.287 326 G HA2 0.628 4.588 3.960 -0.001 0.000 0.303 326 G HA3 0.628 4.588 3.960 -0.001 0.000 0.303 326 G C 0.763 175.582 174.900 -0.134 0.000 2.212 326 G CA 0.857 45.878 45.100 -0.131 0.000 0.928 326 G HN 2.402 nan 8.290 nan 0.000 0.440 327 G N -0.295 108.379 108.800 -0.210 0.000 2.179 327 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.220 327 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.220 327 G C 0.251 175.056 174.900 -0.158 0.000 0.990 327 G CA 0.294 45.352 45.100 -0.070 0.000 0.646 327 G HN 1.543 nan 8.290 nan 0.000 0.517 328 V N 1.573 121.229 119.914 -0.431 0.000 2.370 328 V HA 0.786 4.905 4.120 -0.001 0.000 0.279 328 V C -0.082 175.649 176.094 -0.606 0.000 1.029 328 V CA -0.420 61.687 62.300 -0.322 0.000 0.870 328 V CB 0.807 32.488 31.823 -0.236 0.000 0.984 328 V HN 0.229 nan 8.190 nan 0.000 0.451 329 F N 1.715 121.641 119.950 -0.040 0.000 2.631 329 F HA 0.521 5.047 4.527 -0.002 0.000 0.328 329 F C 0.092 175.879 175.800 -0.023 0.000 1.067 329 F CA -1.042 56.945 58.000 -0.022 0.000 0.969 329 F CB 1.490 40.533 39.000 0.072 0.000 1.332 329 F HN 0.345 nan 8.300 nan 0.000 0.490 330 D N 2.223 122.760 120.400 0.228 0.000 2.427 330 D HA 0.301 4.941 4.640 -0.001 0.000 0.226 330 D C -1.119 175.295 176.300 0.190 0.000 1.076 330 D CA -0.094 54.047 54.000 0.235 0.000 0.849 330 D CB 0.596 41.514 40.800 0.197 0.000 1.052 330 D HN 0.203 nan 8.370 nan 0.000 0.515 331 I N 2.874 123.535 120.570 0.151 0.000 2.377 331 I HA 0.319 4.488 4.170 -0.001 0.000 0.293 331 I C 0.557 176.696 176.117 0.036 0.000 0.987 331 I CA -0.535 60.806 61.300 0.070 0.000 1.185 331 I CB 1.067 39.090 38.000 0.039 0.000 1.341 331 I HN 0.378 nan 8.210 nan 0.000 0.455 332 S N 5.076 120.784 115.700 0.012 0.000 2.625 332 S HA 0.495 4.965 4.470 -0.001 0.000 0.271 332 S C -0.780 173.809 174.600 -0.019 0.000 1.161 332 S CA -1.104 57.095 58.200 -0.003 0.000 0.820 332 S CB 1.985 65.189 63.200 0.007 0.000 1.137 332 S HN 0.626 nan 8.310 nan 0.000 0.470 333 N N 0.892 119.575 118.700 -0.028 0.000 2.441 333 N HA 0.034 4.773 4.740 -0.001 0.000 0.251 333 N C 0.472 175.969 175.510 -0.022 0.000 1.242 333 N CA -0.653 52.377 53.050 -0.034 0.000 0.898 333 N CB 0.574 39.035 38.487 -0.044 0.000 1.100 333 N HN 0.591 nan 8.380 nan 0.000 0.443 334 L N 0.340 121.548 121.223 -0.024 0.000 2.145 334 L HA 0.112 4.451 4.340 -0.001 0.000 0.201 334 L C 0.039 176.914 176.870 0.008 0.000 1.075 334 L CA 1.206 56.039 54.840 -0.012 0.000 0.773 334 L CB -0.526 41.522 42.059 -0.018 0.000 0.936 334 L HN 0.563 nan 8.230 nan 0.000 0.451 335 D N -0.224 120.178 120.400 0.004 0.000 2.339 335 D HA 0.111 4.750 4.640 -0.001 0.000 0.245 335 D C 0.593 176.921 176.300 0.046 0.000 1.115 335 D CA 0.092 54.111 54.000 0.033 0.000 0.917 335 D CB 2.031 42.813 40.800 -0.030 0.000 1.192 335 D HN 0.033 nan 8.370 nan 0.000 0.428 336 R N -0.238 120.318 120.500 0.094 0.000 2.725 336 R HA 0.299 4.638 4.340 -0.001 0.000 0.207 336 R C -0.339 175.942 176.300 -0.031 0.000 0.924 336 R CA -0.110 56.029 56.100 0.065 0.000 1.098 336 R CB 0.772 31.150 30.300 0.130 0.000 1.602 336 R HN 0.328 nan 8.270 nan 0.000 0.615 337 L N -0.028 121.128 121.223 -0.111 0.000 2.346 337 L HA 0.485 4.824 4.340 -0.001 0.000 0.276 337 L C -0.111 176.633 176.870 -0.210 0.000 1.006 337 L CA 0.296 54.898 54.840 -0.396 0.000 0.817 337 L CB 1.998 43.496 42.059 -0.936 0.000 1.272 337 L HN 0.551 nan 8.230 nan 0.000 0.421 338 G N 3.001 111.814 108.800 0.022 0.000 2.176 338 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.232 338 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.232 338 G C -0.054 174.933 174.900 0.146 0.000 0.986 338 G CA -0.125 45.072 45.100 0.161 0.000 0.643 338 G HN 0.520 nan 8.290 nan 0.000 0.522 339 K N 0.632 121.093 120.400 0.102 0.000 2.498 339 K HA 0.577 4.896 4.320 -0.001 0.000 0.254 339 K C 0.356 176.977 176.600 0.035 0.000 0.933 339 K CA -0.101 56.201 56.287 0.025 0.000 0.806 339 K CB 2.116 34.603 32.500 -0.021 0.000 1.301 339 K HN 0.421 nan 8.250 nan 0.000 0.432 340 S N 0.836 116.526 115.700 -0.017 0.000 2.600 340 S HA 0.017 4.487 4.470 -0.001 0.000 0.265 340 S C 1.134 175.794 174.600 0.100 0.000 1.325 340 S CA -0.273 57.943 58.200 0.026 0.000 1.002 340 S CB 0.705 63.917 63.200 0.020 0.000 0.921 340 S HN 0.682 nan 8.310 nan 0.000 0.554 341 E N 0.848 121.161 120.200 0.188 0.000 2.150 341 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 341 E C 2.025 178.678 176.600 0.088 0.000 0.985 341 E CA 0.886 57.406 56.400 0.199 0.000 0.814 341 E CB -1.122 28.821 29.700 0.405 0.000 0.752 341 E HN 0.463 nan 8.360 nan 0.000 0.466 342 V N 2.091 122.105 119.914 0.166 0.000 2.343 342 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 342 V C 2.280 178.356 176.094 -0.029 0.000 1.051 342 V CA 2.158 64.514 62.300 0.092 0.000 1.036 342 V CB -0.554 31.366 31.823 0.161 0.000 0.654 342 V HN 0.241 nan 8.190 nan 0.000 0.451 343 E N -0.080 120.117 120.200 -0.005 0.000 2.110 343 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 343 E C 2.214 178.774 176.600 -0.067 0.000 0.988 343 E CA 1.144 57.525 56.400 -0.031 0.000 0.804 343 E CB -0.168 29.519 29.700 -0.021 0.000 0.745 343 E HN 0.513 nan 8.360 nan 0.000 0.458 344 L N 0.375 121.553 121.223 -0.075 0.000 2.072 344 L HA -0.140 4.199 4.340 -0.001 0.000 0.205 344 L C 2.456 179.235 176.870 -0.151 0.000 1.079 344 L CA 0.597 55.380 54.840 -0.095 0.000 0.752 344 L CB -0.315 41.705 42.059 -0.066 0.000 0.906 344 L HN 0.035 nan 8.230 nan 0.000 0.436 345 V N -0.400 119.352 119.914 -0.269 0.000 2.358 345 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 345 V C 2.469 178.441 176.094 -0.203 0.000 1.047 345 V CA 1.770 63.852 62.300 -0.363 0.000 1.035 345 V CB -0.433 30.886 31.823 -0.839 0.000 0.658 345 V HN 0.429 nan 8.190 nan 0.000 0.452 346 Q N 0.167 119.870 119.800 -0.162 0.000 2.096 346 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 346 Q C 2.073 178.051 176.000 -0.037 0.000 0.982 346 Q CA 2.018 57.776 55.803 -0.076 0.000 0.850 346 Q CB -0.604 28.105 28.738 -0.049 0.000 0.901 346 Q HN 0.660 nan 8.270 nan 0.000 0.422 347 L N -0.930 120.262 121.223 -0.052 0.000 2.083 347 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 347 L C 1.876 178.737 176.870 -0.015 0.000 1.083 347 L CA 1.013 55.829 54.840 -0.038 0.000 0.752 347 L CB -0.159 41.863 42.059 -0.062 0.000 0.899 347 L HN 0.139 nan 8.230 nan 0.000 0.433 348 V N 0.239 120.143 119.914 -0.016 0.000 2.379 348 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 348 V C 2.388 178.559 176.094 0.127 0.000 1.044 348 V CA 1.923 64.237 62.300 0.023 0.000 1.036 348 V CB -0.240 31.586 31.823 0.005 0.000 0.664 348 V HN 0.390 nan 8.190 nan 0.000 0.453 349 I N 0.159 120.828 120.570 0.166 0.000 2.179 349 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 349 I C 2.293 178.566 176.117 0.259 0.000 1.088 349 I CA 1.696 63.183 61.300 0.311 0.000 1.357 349 I CB -0.449 37.604 38.000 0.089 0.000 1.051 349 I HN 0.331 nan 8.210 nan 0.000 0.409 350 D N 0.807 121.284 120.400 0.129 0.000 2.117 350 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 350 D C 2.172 178.543 176.300 0.118 0.000 0.987 350 D CA 1.592 55.658 54.000 0.111 0.000 0.829 350 D CB -0.628 40.205 40.800 0.054 0.000 0.961 350 D HN 0.397 nan 8.370 nan 0.000 0.460 351 G N 0.720 109.563 108.800 0.072 0.000 2.421 351 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 351 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 351 G C 1.866 176.814 174.900 0.080 0.000 1.171 351 G CA 0.682 45.814 45.100 0.053 0.000 0.775 351 G HN 0.234 nan 8.290 nan 0.000 0.543 352 V N 1.383 121.315 119.914 0.030 0.000 2.427 352 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 352 V C 2.652 178.725 176.094 -0.035 0.000 1.051 352 V CA 1.732 63.970 62.300 -0.103 0.000 1.048 352 V CB -0.430 31.110 31.823 -0.471 0.000 0.666 352 V HN 0.300 nan 8.190 nan 0.000 0.456 353 N N -0.597 118.177 118.700 0.123 0.000 2.166 353 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 353 N C 1.733 177.289 175.510 0.077 0.000 1.019 353 N CA 1.595 54.730 53.050 0.142 0.000 0.856 353 N CB -0.411 38.199 38.487 0.204 0.000 0.993 353 N HN 0.648 nan 8.380 nan 0.000 0.426 354 Y N 0.728 121.029 120.300 0.002 0.000 2.242 354 Y HA -0.069 4.481 4.550 -0.001 0.000 0.291 354 Y C 1.942 177.820 175.900 -0.037 0.000 1.137 354 Y CA 0.856 58.947 58.100 -0.014 0.000 1.181 354 Y CB -0.121 38.336 38.460 -0.005 0.000 0.989 354 Y HN -0.080 nan 8.280 nan 0.000 0.527 355 L N -0.012 121.269 121.223 0.097 0.000 2.093 355 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 355 L C 2.246 179.029 176.870 -0.145 0.000 1.085 355 L CA 1.484 56.337 54.840 0.020 0.000 0.755 355 L CB -0.802 41.288 42.059 0.052 0.000 0.904 355 L HN 0.292 nan 8.230 nan 0.000 0.435 356 I N -0.861 119.594 120.570 -0.192 0.000 2.252 356 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 356 I C 2.258 178.147 176.117 -0.380 0.000 1.102 356 I CA 1.383 62.462 61.300 -0.368 0.000 1.385 356 I CB -0.301 37.526 38.000 -0.288 0.000 1.064 356 I HN 0.328 nan 8.210 nan 0.000 0.414 357 D N 0.507 120.741 120.400 -0.276 0.000 2.178 357 D HA -0.183 4.456 4.640 -0.001 0.000 0.201 357 D C 2.246 178.370 176.300 -0.293 0.000 0.980 357 D CA 1.218 55.057 54.000 -0.269 0.000 0.842 357 D CB 0.131 40.764 40.800 -0.278 0.000 0.948 357 D HN 0.362 nan 8.370 nan 0.000 0.472 358 C N 0.301 119.404 119.300 -0.328 0.000 2.446 358 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 358 C C 2.578 177.456 174.990 -0.187 0.000 1.275 358 C CA 0.758 59.626 59.018 -0.250 0.000 1.727 358 C CB -0.760 26.868 27.740 -0.187 0.000 2.010 358 C HN 0.419 nan 8.230 nan 0.000 0.486 359 E N 0.983 121.050 120.200 -0.221 0.000 2.150 359 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 359 E C 2.324 178.833 176.600 -0.152 0.000 0.985 359 E CA 1.313 57.598 56.400 -0.192 0.000 0.814 359 E CB -0.207 29.339 29.700 -0.257 0.000 0.752 359 E HN 0.485 nan 8.360 nan 0.000 0.466 360 R N -0.337 120.040 120.500 -0.206 0.000 2.115 360 R HA 0.066 4.405 4.340 -0.001 0.000 0.226 360 R C 2.448 178.712 176.300 -0.060 0.000 1.100 360 R CA 0.991 57.036 56.100 -0.092 0.000 0.980 360 R CB -0.134 30.107 30.300 -0.098 0.000 0.875 360 R HN 0.122 nan 8.270 nan 0.000 0.445 361 R N 0.562 121.007 120.500 -0.092 0.000 2.073 361 R HA 0.040 4.379 4.340 -0.001 0.000 0.229 361 R C 2.262 178.533 176.300 -0.050 0.000 1.120 361 R CA 0.842 56.901 56.100 -0.069 0.000 0.967 361 R CB -0.162 30.084 30.300 -0.090 0.000 0.862 361 R HN 0.142 nan 8.270 nan 0.000 0.436 362 L N 0.436 121.624 121.223 -0.057 0.000 2.265 362 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 362 L C 1.944 178.801 176.870 -0.022 0.000 1.117 362 L CA 1.167 55.983 54.840 -0.041 0.000 0.782 362 L CB -0.269 41.758 42.059 -0.052 0.000 0.914 362 L HN 0.274 nan 8.230 nan 0.000 0.441 363 E N 0.205 120.398 120.200 -0.013 0.000 2.107 363 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 363 E C 1.434 178.037 176.600 0.004 0.000 0.982 363 E CA 0.597 57.002 56.400 0.009 0.000 0.809 363 E CB 0.204 29.927 29.700 0.039 0.000 0.756 363 E HN 0.389 nan 8.360 nan 0.000 0.459 364 R N 0.057 120.555 120.500 -0.003 0.000 2.547 364 R HA 0.119 4.458 4.340 -0.001 0.000 0.258 364 R C 0.661 176.956 176.300 -0.008 0.000 1.115 364 R CA 0.426 56.523 56.100 -0.004 0.000 1.152 364 R CB 0.191 30.488 30.300 -0.006 0.000 1.221 364 R HN 0.177 nan 8.270 nan 0.000 0.539 365 G N 1.464 110.259 108.800 -0.009 0.000 2.269 365 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.277 365 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.277 365 G C 0.171 175.064 174.900 -0.012 0.000 1.008 365 G CA 0.617 45.711 45.100 -0.010 0.000 0.774 365 G HN 0.434 nan 8.290 nan 0.000 0.511 366 Q N -0.907 118.882 119.800 -0.017 0.000 2.162 366 Q HA 0.551 4.890 4.340 -0.001 0.000 0.197 366 Q C -0.377 175.610 176.000 -0.021 0.000 1.013 366 Q CA -0.485 55.307 55.803 -0.019 0.000 1.040 366 Q CB 0.644 29.368 28.738 -0.024 0.000 1.114 366 Q HN 0.294 nan 8.270 nan 0.000 0.547 367 D N -0.007 120.381 120.400 -0.019 0.000 2.342 367 D HA 0.467 5.106 4.640 -0.001 0.000 0.243 367 D C -1.173 175.115 176.300 -0.020 0.000 1.019 367 D CA -0.621 53.370 54.000 -0.015 0.000 0.864 367 D CB 1.026 41.823 40.800 -0.006 0.000 1.315 367 D HN 0.473 nan 8.370 nan 0.000 0.468 368 I N -1.127 119.435 120.570 -0.014 0.000 2.910 368 I HA 0.665 4.834 4.170 -0.001 0.000 0.310 368 I C -0.576 175.559 176.117 0.030 0.000 1.043 368 I CA -1.090 60.202 61.300 -0.013 0.000 1.053 368 I CB 2.023 40.005 38.000 -0.030 0.000 1.242 368 I HN 0.133 nan 8.210 nan 0.000 0.452 369 R N 2.728 123.270 120.500 0.070 0.000 2.664 369 R HA 0.586 4.925 4.340 -0.001 0.000 0.286 369 R C -0.763 175.636 176.300 0.165 0.000 0.967 369 R CA -1.099 55.061 56.100 0.101 0.000 0.933 369 R CB 2.100 32.457 30.300 0.096 0.000 1.146 369 R HN 0.511 nan 8.270 nan 0.000 0.468 370 I N 4.548 125.179 120.570 0.102 0.000 2.533 370 I HA 0.090 4.259 4.170 -0.001 0.000 0.284 370 I C -1.533 174.607 176.117 0.038 0.000 1.109 370 I CA -1.847 59.499 61.300 0.077 0.000 1.412 370 I CB 0.137 38.155 38.000 0.031 0.000 1.396 370 I HN 0.372 nan 8.210 nan 0.000 0.543 371 P HA 0.067 nan 4.420 nan 0.000 0.276 371 P C -0.163 177.050 177.300 -0.144 0.000 1.244 371 P CA -0.329 62.636 63.100 -0.226 0.000 0.801 371 P CB 0.747 32.001 31.700 -0.743 0.000 1.006 372 T N 1.845 116.330 114.554 -0.115 0.000 2.834 372 T HA 0.240 4.589 4.350 -0.001 0.000 0.298 372 T C -2.134 172.516 174.700 -0.082 0.000 0.966 372 T CA -1.440 60.617 62.100 -0.071 0.000 1.141 372 T CB -0.974 67.868 68.868 -0.043 0.000 0.905 372 T HN 0.210 nan 8.240 nan 0.000 0.535 373 P HA -0.009 nan 4.420 nan 0.000 0.259 373 P C -0.581 176.700 177.300 -0.032 0.000 1.163 373 P CA -0.116 62.957 63.100 -0.044 0.000 0.760 373 P CB 0.238 31.926 31.700 -0.021 0.000 0.762 374 V N 6.556 126.450 119.914 -0.034 0.000 2.416 374 V HA -0.092 4.027 4.120 -0.001 0.000 0.260 374 V C 2.163 178.277 176.094 0.033 0.000 1.018 374 V CA 0.524 62.813 62.300 -0.019 0.000 1.120 374 V CB -1.346 30.455 31.823 -0.036 0.000 1.081 374 V HN 0.593 nan 8.190 nan 0.000 0.474 375 I N 3.092 123.681 120.570 0.032 0.000 3.919 375 I HA -0.459 3.710 4.170 -0.001 0.000 0.148 375 I C 1.677 177.876 176.117 0.137 0.000 0.741 375 I CA 2.477 63.813 61.300 0.059 0.000 0.926 375 I CB -0.676 37.350 38.000 0.044 0.000 0.726 375 I HN 0.941 nan 8.210 nan 0.000 0.275 376 H N 0.529 119.604 119.070 0.008 0.000 2.819 376 H HA -0.176 4.379 4.556 -0.002 0.000 0.315 376 H C -0.428 174.919 175.328 0.032 0.000 1.242 376 H CA 0.361 56.422 56.048 0.023 0.000 1.157 376 H CB -0.809 28.968 29.762 0.025 0.000 1.451 376 H HN 0.506 nan 8.280 nan 0.000 0.430 377 T N 0.187 114.804 114.554 0.104 0.000 3.933 377 T HA 0.171 4.520 4.350 -0.001 0.000 0.357 377 T C 0.372 175.097 174.700 0.041 0.000 1.077 377 T CA -0.612 61.508 62.100 0.033 0.000 1.082 377 T CB 1.229 70.098 68.868 0.001 0.000 1.158 377 T HN 0.220 nan 8.240 nan 0.000 0.472 378 K N 1.919 122.344 120.400 0.041 0.000 2.044 378 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 378 K C 1.070 177.645 176.600 -0.042 0.000 1.045 378 K CA 0.859 57.145 56.287 -0.003 0.000 0.951 378 K CB -0.180 32.315 32.500 -0.008 0.000 0.738 378 K HN 0.678 nan 8.250 nan 0.000 0.443 379 H N 0.000 119.072 119.070 0.004 0.000 2.539 379 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 379 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 379 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 379 H HN 0.000 nan 8.280 nan 0.000 0.496