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_H 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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 A N 0.928 123.753 122.820 0.008 0.000 1.984 2 A HA 0.571 4.891 4.320 0.000 0.000 0.214 2 A C 1.086 178.673 177.584 0.005 0.000 1.173 2 A CA 1.539 53.580 52.037 0.006 0.000 0.673 2 A CB -0.126 18.878 19.000 0.006 0.000 0.830 2 A HN 2.149 nan 8.150 nan 0.000 0.453 3 S N -1.487 114.216 115.700 0.005 0.000 2.552 3 S HA 0.601 5.071 4.470 0.000 0.000 0.272 3 S C -1.326 173.276 174.600 0.004 0.000 1.150 3 S CA -0.732 57.470 58.200 0.004 0.000 0.849 3 S CB 1.700 64.901 63.200 0.003 0.000 1.113 3 S HN 0.190 nan 8.310 nan 0.000 0.458 4 E N -0.134 120.067 120.200 0.002 0.000 2.321 4 E HA 0.560 4.910 4.350 0.000 0.000 0.278 4 E C -0.052 176.547 176.600 -0.002 0.000 0.902 4 E CA -0.676 55.725 56.400 0.001 0.000 0.758 4 E CB 1.394 31.096 29.700 0.002 0.000 1.213 4 E HN 0.552 nan 8.360 nan 0.000 0.426 5 R N 2.296 122.793 120.500 -0.005 0.000 2.308 5 R HA 0.299 4.639 4.340 0.000 0.000 0.202 5 R C 0.195 176.487 176.300 -0.014 0.000 0.898 5 R CA -0.207 55.888 56.100 -0.008 0.000 1.046 5 R CB 0.324 30.620 30.300 -0.007 0.000 1.026 5 R HN 0.255 nan 8.270 nan 0.000 0.512 6 R N 1.868 122.358 120.500 -0.015 0.000 2.539 6 R HA 0.212 4.552 4.340 0.000 0.000 0.275 6 R C 0.300 176.582 176.300 -0.030 0.000 1.077 6 R CA -0.314 55.770 56.100 -0.026 0.000 1.097 6 R CB 0.857 31.143 30.300 -0.024 0.000 1.018 6 R HN -0.143 nan 8.270 nan 0.000 0.483 7 R N 2.316 122.785 120.500 -0.051 0.000 2.404 7 R HA 0.344 4.684 4.340 0.000 0.000 0.291 7 R C 0.177 176.434 176.300 -0.071 0.000 1.025 7 R CA -0.687 55.380 56.100 -0.055 0.000 0.991 7 R CB 0.717 30.976 30.300 -0.069 0.000 1.053 7 R HN 0.425 nan 8.270 nan 0.000 0.479 8 L N 2.559 123.766 121.223 -0.027 0.000 2.399 8 L HA 0.260 4.600 4.340 0.000 0.000 0.266 8 L C 0.078 176.959 176.870 0.018 0.000 1.114 8 L CA -0.699 54.147 54.840 0.010 0.000 0.804 8 L CB 0.220 42.311 42.059 0.053 0.000 1.146 8 L HN 0.373 nan 8.230 nan 0.000 0.451 9 Y N 3.082 123.397 120.300 0.025 0.000 2.717 9 Y HA -0.004 4.546 4.550 0.000 0.000 0.330 9 Y C -1.486 174.438 175.900 0.039 0.000 1.217 9 Y CA -1.047 57.071 58.100 0.030 0.000 1.506 9 Y CB -0.218 38.262 38.460 0.034 0.000 1.268 9 Y HN 0.352 nan 8.280 nan 0.000 0.561 10 P HA 0.056 nan 4.420 nan 0.000 0.272 10 P C -2.297 175.101 177.300 0.164 0.000 1.230 10 P CA -1.361 61.821 63.100 0.136 0.000 0.788 10 P CB 0.751 32.507 31.700 0.093 0.000 0.949 11 P HA -0.178 nan 4.420 nan 0.000 0.216 11 P C 1.719 179.176 177.300 0.263 0.000 1.157 11 P CA 1.873 65.118 63.100 0.241 0.000 0.880 11 P CB -0.300 31.523 31.700 0.206 0.000 0.791 12 S N -0.908 114.875 115.700 0.138 0.000 2.440 12 S HA -0.135 4.335 4.470 0.000 0.000 0.238 12 S C 1.944 176.582 174.600 0.064 0.000 1.010 12 S CA 1.174 59.403 58.200 0.049 0.000 0.972 12 S CB -0.909 62.276 63.200 -0.026 0.000 0.774 12 S HN 0.183 nan 8.310 nan 0.000 0.501 13 A N 1.121 123.997 122.820 0.094 0.000 2.067 13 A HA -0.030 4.290 4.320 0.000 0.000 0.219 13 A C 1.882 179.462 177.584 -0.006 0.000 1.158 13 A CA 0.900 52.974 52.037 0.063 0.000 0.661 13 A CB -0.103 18.985 19.000 0.147 0.000 0.801 13 A HN 0.326 nan 8.150 nan 0.000 0.452 14 E N -1.714 118.511 120.200 0.042 0.000 2.472 14 E HA 0.059 4.409 4.350 0.000 0.000 0.196 14 E C -0.570 175.958 176.600 -0.120 0.000 1.033 14 E CA -0.379 56.022 56.400 0.002 0.000 0.886 14 E CB -0.099 29.683 29.700 0.138 0.000 0.944 14 E HN 0.639 nan 8.360 nan 0.000 0.492 15 Y N 4.267 124.357 120.300 -0.349 0.000 2.717 15 Y HA -0.017 4.533 4.550 0.000 0.000 0.330 15 Y C -1.767 173.890 175.900 -0.406 0.000 1.217 15 Y CA -1.674 56.054 58.100 -0.619 0.000 1.506 15 Y CB 0.343 38.549 38.460 -0.424 0.000 1.268 15 Y HN -0.031 nan 8.280 nan 0.000 0.561 16 P HA 0.039 nan 4.420 nan 0.000 0.274 16 P C -1.127 175.898 177.300 -0.458 0.000 1.231 16 P CA -0.363 62.407 63.100 -0.549 0.000 0.790 16 P CB 0.920 32.281 31.700 -0.565 0.000 0.951 17 D N 2.114 122.355 120.400 -0.265 0.000 2.393 17 D HA 0.135 4.775 4.640 0.000 0.000 0.232 17 D C 0.310 176.469 176.300 -0.235 0.000 1.192 17 D CA -0.139 53.765 54.000 -0.160 0.000 0.882 17 D CB -0.243 40.517 40.800 -0.067 0.000 1.038 17 D HN 0.235 nan 8.370 nan 0.000 0.499 18 L N 3.802 124.860 121.223 -0.276 0.000 2.872 18 L HA 0.300 4.640 4.340 0.000 0.000 0.245 18 L C 2.058 178.921 176.870 -0.012 0.000 1.211 18 L CA -0.340 54.273 54.840 -0.378 0.000 1.013 18 L CB 0.180 41.965 42.059 -0.455 0.000 1.326 18 L HN 0.161 nan 8.230 nan 0.000 0.525 19 R N 0.788 121.312 120.500 0.039 0.000 2.159 19 R HA -0.115 4.225 4.340 0.000 0.000 0.237 19 R C 1.226 177.578 176.300 0.087 0.000 1.131 19 R CA 1.168 57.302 56.100 0.056 0.000 0.982 19 R CB -0.020 30.301 30.300 0.035 0.000 0.868 19 R HN 0.312 nan 8.270 nan 0.000 0.453 20 K N -0.401 120.091 120.400 0.153 0.000 2.399 20 K HA 0.105 4.425 4.320 0.000 0.000 0.204 20 K C -0.536 176.082 176.600 0.029 0.000 1.023 20 K CA -0.154 56.175 56.287 0.070 0.000 1.127 20 K CB 0.558 33.066 32.500 0.014 0.000 0.856 20 K HN 0.151 nan 8.250 nan 0.000 0.514 21 H N 0.408 119.461 119.070 -0.029 0.000 2.505 21 H HA 0.208 4.764 4.556 0.000 0.000 0.351 21 H C -0.305 175.007 175.328 -0.027 0.000 1.151 21 H CA -0.288 55.742 56.048 -0.030 0.000 1.339 21 H CB 0.828 30.562 29.762 -0.047 0.000 1.483 21 H HN -0.091 nan 8.280 nan 0.000 0.558 22 N N 1.745 120.481 118.700 0.060 0.000 2.707 22 N HA 0.121 4.862 4.740 0.000 0.000 0.249 22 N C -1.940 173.590 175.510 0.033 0.000 1.299 22 N CA -0.658 52.409 53.050 0.028 0.000 0.769 22 N CB -0.006 38.479 38.487 -0.003 0.000 1.236 22 N HN 0.787 nan 8.380 nan 0.000 0.524 23 N N -0.472 118.255 118.700 0.044 0.000 2.708 23 N HA 0.273 5.013 4.740 0.000 0.000 0.257 23 N C 0.154 175.686 175.510 0.037 0.000 1.373 23 N CA -0.746 52.328 53.050 0.041 0.000 0.843 23 N CB 0.416 38.935 38.487 0.053 0.000 1.503 23 N HN 0.007 nan 8.380 nan 0.000 0.504 24 C N -0.439 118.892 119.300 0.052 0.000 2.413 24 C HA -0.103 4.358 4.460 0.000 0.000 0.276 24 C C 2.587 177.654 174.990 0.128 0.000 1.248 24 C CA 0.716 59.800 59.018 0.109 0.000 1.742 24 C CB -1.052 26.754 27.740 0.109 0.000 2.017 24 C HN 0.769 nan 8.230 nan 0.000 0.481 25 M N 1.728 121.353 119.600 0.040 0.000 2.065 25 M HA -0.155 4.325 4.480 0.000 0.000 0.259 25 M C 2.386 178.679 176.300 -0.011 0.000 1.069 25 M CA 2.575 57.869 55.300 -0.009 0.000 1.110 25 M CB -1.030 31.530 32.600 -0.068 0.000 1.328 25 M HN 0.353 nan 8.290 nan 0.000 0.405 26 A N -0.663 122.138 122.820 -0.032 0.000 1.972 26 A HA -0.111 4.209 4.320 0.000 0.000 0.219 26 A C 2.153 179.696 177.584 -0.068 0.000 1.169 26 A CA 2.061 54.057 52.037 -0.067 0.000 0.635 26 A CB -0.872 18.105 19.000 -0.037 0.000 0.810 26 A HN 0.653 nan 8.150 nan 0.000 0.446 27 S N -1.108 114.534 115.700 -0.098 0.000 2.515 27 S HA -0.046 4.424 4.470 0.000 0.000 0.231 27 S C 1.313 175.637 174.600 -0.459 0.000 0.987 27 S CA 0.802 58.843 58.200 -0.265 0.000 0.936 27 S CB -0.279 62.714 63.200 -0.345 0.000 0.766 27 S HN 0.762 nan 8.310 nan 0.000 0.528 28 H N -1.037 118.033 119.070 0.001 0.000 3.241 28 H HA 0.313 4.869 4.556 0.000 0.000 0.260 28 H C -0.046 175.301 175.328 0.031 0.000 1.084 28 H CA -0.414 55.643 56.048 0.015 0.000 1.203 28 H CB 0.186 29.953 29.762 0.010 0.000 1.524 28 H HN 0.225 nan 8.280 nan 0.000 0.521 29 L N 3.313 124.596 121.223 0.101 0.000 2.367 29 L HA 0.211 4.551 4.340 0.000 0.000 0.275 29 L C 0.563 177.540 176.870 0.178 0.000 1.129 29 L CA 0.287 55.199 54.840 0.120 0.000 0.839 29 L CB 0.782 42.858 42.059 0.029 0.000 1.133 29 L HN 0.200 nan 8.230 nan 0.000 0.453 30 T N 1.425 116.115 114.554 0.227 0.000 2.901 30 T HA 0.556 4.907 4.350 0.000 0.000 0.293 30 T C -2.248 172.554 174.700 0.171 0.000 1.084 30 T CA -1.638 60.569 62.100 0.178 0.000 1.008 30 T CB 1.616 70.539 68.868 0.092 0.000 1.170 30 T HN 0.332 nan 8.240 nan 0.000 0.509 31 P HA -0.018 nan 4.420 nan 0.000 0.216 31 P C 1.671 178.983 177.300 0.020 0.000 1.150 31 P CA 1.628 64.586 63.100 -0.235 0.000 0.837 31 P CB -0.231 31.251 31.700 -0.364 0.000 0.786 32 A N -0.691 122.146 122.820 0.028 0.000 1.877 32 A HA -0.165 4.155 4.320 0.000 0.000 0.216 32 A C 2.330 179.971 177.584 0.095 0.000 1.186 32 A CA 1.891 53.959 52.037 0.052 0.000 0.620 32 A CB -1.680 17.343 19.000 0.038 0.000 0.822 32 A HN 0.028 nan 8.150 nan 0.000 0.443 33 V N -1.613 118.378 119.914 0.128 0.000 2.358 33 V HA -0.255 3.865 4.120 0.000 0.000 0.246 33 V C 2.331 178.525 176.094 0.167 0.000 1.047 33 V CA 2.029 64.414 62.300 0.141 0.000 1.035 33 V CB -0.999 30.916 31.823 0.152 0.000 0.658 33 V HN 0.684 nan 8.190 nan 0.000 0.452 34 Y N 1.371 121.746 120.300 0.126 0.000 2.128 34 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 34 Y C 2.424 178.385 175.900 0.101 0.000 1.154 34 Y CA 1.690 59.873 58.100 0.139 0.000 1.149 34 Y CB -0.538 38.094 38.460 0.288 0.000 0.976 34 Y HN 0.160 nan 8.280 nan 0.000 0.505 35 A N 0.152 123.071 122.820 0.165 0.000 1.933 35 A HA -0.208 4.112 4.320 0.000 0.000 0.218 35 A C 2.321 179.909 177.584 0.007 0.000 1.175 35 A CA 1.787 53.865 52.037 0.069 0.000 0.628 35 A CB -0.763 18.288 19.000 0.086 0.000 0.814 35 A HN 0.536 nan 8.150 nan 0.000 0.444 36 R N -0.555 119.962 120.500 0.029 0.000 2.115 36 R HA 0.046 4.386 4.340 0.000 0.000 0.230 36 R C 1.410 177.724 176.300 0.023 0.000 1.111 36 R CA 1.350 57.467 56.100 0.028 0.000 0.976 36 R CB -0.206 30.123 30.300 0.047 0.000 0.870 36 R HN 0.522 nan 8.270 nan 0.000 0.445 37 L N -0.085 121.146 121.223 0.013 0.000 2.590 37 L HA 0.064 4.404 4.340 0.000 0.000 0.227 37 L C 2.408 179.279 176.870 0.003 0.000 1.099 37 L CA -0.101 54.786 54.840 0.079 0.000 0.872 37 L CB 0.113 42.298 42.059 0.209 0.000 1.088 37 L HN 0.384 nan 8.230 nan 0.000 0.479 38 C N -1.664 117.500 119.300 -0.227 0.000 2.422 38 C HA -0.093 4.367 4.460 0.000 0.000 0.286 38 C C 1.813 176.742 174.990 -0.102 0.000 1.412 38 C CA 0.302 59.131 59.018 -0.315 0.000 1.786 38 C CB -0.677 26.740 27.740 -0.539 0.000 1.835 38 C HN 0.450 nan 8.230 nan 0.000 0.533 39 D N 0.579 120.961 120.400 -0.030 0.000 2.366 39 D HA 0.101 4.741 4.640 0.000 0.000 0.205 39 D C 0.756 177.080 176.300 0.040 0.000 1.022 39 D CA 0.453 54.457 54.000 0.007 0.000 0.868 39 D CB 0.031 40.835 40.800 0.005 0.000 0.953 39 D HN 0.650 nan 8.370 nan 0.000 0.514 40 K N 0.264 120.710 120.400 0.077 0.000 2.219 40 K HA 0.319 4.639 4.320 0.000 0.000 0.258 40 K C 0.156 176.837 176.600 0.134 0.000 1.008 40 K CA 0.276 56.595 56.287 0.053 0.000 0.928 40 K CB 1.209 33.682 32.500 -0.044 0.000 0.983 40 K HN -0.197 nan 8.250 nan 0.000 0.484 41 T N 0.397 114.977 114.554 0.045 0.000 2.894 41 T HA 0.259 4.609 4.350 0.000 0.000 0.309 41 T C -0.938 173.791 174.700 0.048 0.000 1.208 41 T CA -0.743 61.432 62.100 0.124 0.000 1.016 41 T CB 1.429 70.355 68.868 0.097 0.000 1.192 41 T HN 0.745 nan 8.240 nan 0.000 0.491 42 T N 1.276 115.918 114.554 0.146 0.000 2.881 42 T HA 0.465 4.815 4.350 0.000 0.000 0.278 42 T C -1.825 172.928 174.700 0.088 0.000 0.982 42 T CA -1.573 60.582 62.100 0.092 0.000 0.989 42 T CB 0.736 69.712 68.868 0.179 0.000 1.058 42 T HN 0.249 nan 8.240 nan 0.000 0.529 43 P HA -0.067 nan 4.420 nan 0.000 0.217 43 P C 1.319 178.664 177.300 0.075 0.000 1.148 43 P CA 1.245 64.376 63.100 0.053 0.000 0.828 43 P CB -0.207 31.515 31.700 0.037 0.000 0.783 44 T N -5.834 108.781 114.554 0.101 0.000 3.163 44 T HA 0.422 4.772 4.350 0.000 0.000 0.252 44 T C 1.357 176.152 174.700 0.159 0.000 1.056 44 T CA 0.237 62.404 62.100 0.113 0.000 0.947 44 T CB -0.601 68.327 68.868 0.100 0.000 1.016 44 T HN 0.228 nan 8.240 nan 0.000 0.554 45 G N 0.814 109.718 108.800 0.174 0.000 2.157 45 G HA2 -0.228 3.733 3.960 0.000 0.000 0.248 45 G HA3 -0.228 3.733 3.960 0.000 0.000 0.248 45 G C -0.035 175.032 174.900 0.277 0.000 0.979 45 G CA -0.210 45.004 45.100 0.190 0.000 0.650 45 G HN 0.671 nan 8.290 nan 0.000 0.529 46 W N 2.543 123.909 121.300 0.110 0.000 2.216 46 W HA 0.477 5.138 4.660 0.000 0.000 0.326 46 W C 0.830 177.475 176.519 0.209 0.000 1.319 46 W CA 0.854 58.278 57.345 0.131 0.000 1.213 46 W CB 0.939 30.483 29.460 0.139 0.000 1.171 46 W HN 0.429 nan 8.180 nan 0.000 0.557 47 T N 2.477 116.820 114.554 -0.352 0.000 2.927 47 T HA 0.229 4.579 4.350 0.000 0.000 0.286 47 T C 0.534 174.784 174.700 -0.750 0.000 1.040 47 T CA -0.899 61.030 62.100 -0.285 0.000 1.010 47 T CB 1.749 70.475 68.868 -0.238 0.000 1.177 47 T HN 0.422 nan 8.240 nan 0.000 0.546 48 L N 0.594 121.372 121.223 -0.741 0.000 2.046 48 L HA 0.028 4.368 4.340 0.000 0.000 0.208 48 L C 1.979 178.539 176.870 -0.517 0.000 1.077 48 L CA 2.027 56.344 54.840 -0.871 0.000 0.747 48 L CB -1.059 40.654 42.059 -0.575 0.000 0.896 48 L HN 0.731 nan 8.230 nan 0.000 0.432 49 D N -0.695 119.485 120.400 -0.367 0.000 2.149 49 D HA -0.213 4.427 4.640 0.000 0.000 0.198 49 D C 2.200 178.291 176.300 -0.348 0.000 0.990 49 D CA 1.305 55.157 54.000 -0.246 0.000 0.839 49 D CB -0.032 40.673 40.800 -0.158 0.000 0.948 49 D HN 0.558 nan 8.370 nan 0.000 0.460 50 Q N -0.491 118.954 119.800 -0.592 0.000 2.172 50 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 50 Q C 2.422 178.090 176.000 -0.553 0.000 0.964 50 Q CA 0.682 56.011 55.803 -0.790 0.000 0.855 50 Q CB 0.013 27.782 28.738 -1.615 0.000 0.918 50 Q HN 0.309 nan 8.270 nan 0.000 0.444 51 C N 0.784 119.789 119.300 -0.493 0.000 2.436 51 C HA -0.124 4.336 4.460 0.000 0.000 0.277 51 C C 2.473 177.435 174.990 -0.047 0.000 1.241 51 C CA 0.836 59.836 59.018 -0.030 0.000 1.721 51 C CB -0.867 26.823 27.740 -0.085 0.000 2.043 51 C HN 0.636 nan 8.230 nan 0.000 0.472 52 I N -0.301 120.175 120.570 -0.155 0.000 3.684 52 I HA 0.021 4.191 4.170 0.000 0.000 0.304 52 I C 2.228 178.292 176.117 -0.088 0.000 1.278 52 I CA 0.793 62.020 61.300 -0.122 0.000 1.272 52 I CB -0.682 37.229 38.000 -0.149 0.000 1.029 52 I HN 0.199 nan 8.210 nan 0.000 0.458 53 Q N 1.830 121.579 119.800 -0.085 0.000 2.096 53 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 53 Q C 2.320 178.311 176.000 -0.015 0.000 0.993 53 Q CA 3.093 58.861 55.803 -0.058 0.000 0.862 53 Q CB -0.792 27.914 28.738 -0.054 0.000 0.915 53 Q HN 0.556 nan 8.270 nan 0.000 0.416 54 T N -1.504 113.059 114.554 0.015 0.000 2.833 54 T HA -0.099 4.251 4.350 0.000 0.000 0.269 54 T C 1.529 176.247 174.700 0.030 0.000 1.054 54 T CA 1.511 63.630 62.100 0.031 0.000 1.135 54 T CB -0.620 68.280 68.868 0.053 0.000 0.869 54 T HN 0.543 nan 8.240 nan 0.000 0.466 55 G N 0.064 108.873 108.800 0.016 0.000 2.448 55 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 55 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 55 G C 1.625 176.573 174.900 0.080 0.000 1.135 55 G CA 0.859 45.979 45.100 0.034 0.000 0.784 55 G HN 0.504 nan 8.290 nan 0.000 0.543 56 V N 1.140 121.061 119.914 0.011 0.000 2.407 56 V HA -0.067 4.053 4.120 0.000 0.000 0.245 56 V C 2.337 178.531 176.094 0.166 0.000 1.041 56 V CA 1.840 64.148 62.300 0.014 0.000 1.040 56 V CB -0.255 31.508 31.823 -0.100 0.000 0.671 56 V HN 0.204 nan 8.190 nan 0.000 0.455 57 D N 0.267 120.709 120.400 0.070 0.000 2.264 57 D HA -0.037 4.603 4.640 0.000 0.000 0.208 57 D C 0.651 176.969 176.300 0.030 0.000 0.966 57 D CA 0.829 54.857 54.000 0.047 0.000 0.864 57 D CB -0.142 40.669 40.800 0.019 0.000 0.933 57 D HN 0.409 nan 8.370 nan 0.000 0.499 58 N N 0.526 119.247 118.700 0.037 0.000 2.696 58 N HA 0.154 4.894 4.740 0.000 0.000 0.246 58 N C -2.105 173.368 175.510 -0.061 0.000 1.057 58 N CA -1.104 51.938 53.050 -0.014 0.000 0.867 58 N CB 2.210 40.701 38.487 0.006 0.000 1.141 58 N HN -0.102 nan 8.380 nan 0.000 0.517 59 P HA -0.088 nan 4.420 nan 0.000 0.218 59 P C 0.748 177.935 177.300 -0.189 0.000 1.148 59 P CA 1.189 63.955 63.100 -0.557 0.000 0.822 59 P CB 0.315 31.655 31.700 -0.601 0.000 0.784 60 G N -1.593 107.155 108.800 -0.086 0.000 2.655 60 G HA2 -0.142 3.818 3.960 0.000 0.000 0.680 60 G HA3 -0.142 3.818 3.960 0.000 0.000 0.680 60 G C -1.293 173.645 174.900 0.064 0.000 1.302 60 G CA -0.523 44.581 45.100 0.007 0.000 0.872 60 G HN 0.437 nan 8.290 nan 0.000 0.540 61 H N 1.229 120.296 119.070 -0.005 0.000 2.463 61 H HA 0.647 5.204 4.556 0.000 0.000 0.332 61 H C -1.213 174.167 175.328 0.087 0.000 1.127 61 H CA -1.679 54.381 56.048 0.020 0.000 1.238 61 H CB 1.587 31.351 29.762 0.003 0.000 1.478 61 H HN 0.129 nan 8.280 nan 0.000 0.499 62 P HA -0.178 nan 4.420 nan 0.000 0.216 62 P C 0.750 177.935 177.300 -0.192 0.000 1.150 62 P CA 1.302 64.322 63.100 -0.133 0.000 0.843 62 P CB 0.080 31.785 31.700 0.010 0.000 0.787 63 F N -0.250 119.171 119.950 -0.881 0.000 2.012 63 F HA -0.001 4.527 4.527 0.000 0.000 0.289 63 F C 1.460 177.131 175.800 -0.216 0.000 1.185 63 F CA 0.227 57.949 58.000 -0.464 0.000 1.149 63 F CB -1.813 36.973 39.000 -0.356 0.000 0.994 63 F HN -0.241 nan 8.300 nan 0.000 0.481 64 I N -0.109 120.551 120.570 0.149 0.000 2.634 64 I HA 0.182 4.352 4.170 0.000 0.000 0.284 64 I C -0.194 175.964 176.117 0.069 0.000 1.124 64 I CA -0.777 60.598 61.300 0.124 0.000 1.417 64 I CB -0.019 38.083 38.000 0.171 0.000 1.396 64 I HN 0.091 nan 8.210 nan 0.000 0.571 65 K N 4.551 124.976 120.400 0.042 0.000 2.293 65 K HA 0.465 4.785 4.320 0.000 0.000 0.267 65 K C -0.336 176.284 176.600 0.035 0.000 1.010 65 K CA -0.480 55.825 56.287 0.030 0.000 0.875 65 K CB 0.838 33.345 32.500 0.012 0.000 1.106 65 K HN 0.954 nan 8.250 nan 0.000 0.450 66 T N -0.466 114.112 114.554 0.040 0.000 2.874 66 T HA 0.141 4.492 4.350 0.000 0.000 0.281 66 T C 1.416 176.138 174.700 0.036 0.000 0.994 66 T CA -0.988 61.135 62.100 0.039 0.000 1.015 66 T CB 1.417 70.311 68.868 0.043 0.000 1.028 66 T HN 0.216 nan 8.240 nan 0.000 0.523 67 V N 1.120 121.056 119.914 0.037 0.000 2.307 67 V HA 0.170 4.290 4.120 0.000 0.000 0.245 67 V C 2.412 178.522 176.094 0.026 0.000 1.045 67 V CA 1.944 64.266 62.300 0.036 0.000 1.024 67 V CB -1.718 30.137 31.823 0.054 0.000 0.651 67 V HN 1.427 nan 8.190 nan 0.000 0.449 68 G N 0.524 109.342 108.800 0.030 0.000 2.136 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 68 G C 0.046 174.940 174.900 -0.010 0.000 0.989 68 G CA 0.496 45.607 45.100 0.018 0.000 0.682 68 G HN 0.794 nan 8.290 nan 0.000 0.522 69 M N -1.971 117.629 119.600 -0.001 0.000 2.562 69 M HA 0.722 5.202 4.480 0.000 0.000 0.281 69 M C -0.624 175.737 176.300 0.101 0.000 1.195 69 M CA -0.929 54.364 55.300 -0.012 0.000 0.888 69 M CB 2.192 34.675 32.600 -0.194 0.000 1.731 69 M HN 0.958 nan 8.290 nan 0.000 0.493 70 V N -0.764 119.269 119.914 0.199 0.000 3.074 70 V HA 1.068 5.188 4.120 0.000 0.000 0.314 70 V C -0.462 175.847 176.094 0.359 0.000 1.117 70 V CA -0.385 62.071 62.300 0.260 0.000 1.014 70 V CB 1.433 33.376 31.823 0.200 0.000 1.057 70 V HN 1.244 nan 8.190 nan 0.000 0.438 71 A N 0.811 123.716 122.820 0.142 0.000 2.312 71 A HA 0.797 5.117 4.320 0.000 0.000 0.326 71 A C 0.988 178.367 177.584 -0.341 0.000 1.172 71 A CA 0.010 51.973 52.037 -0.123 0.000 0.821 71 A CB 1.220 19.929 19.000 -0.486 0.000 1.166 71 A HN 1.758 nan 8.150 nan 0.000 0.493 72 G N 0.365 108.657 108.800 -0.846 0.000 2.719 72 G HA2 0.392 4.352 3.960 0.000 0.000 0.211 72 G HA3 0.392 4.352 3.960 0.000 0.000 0.211 72 G C -0.020 174.442 174.900 -0.729 0.000 1.140 72 G CA 0.922 45.079 45.100 -1.572 0.000 0.790 72 G HN 0.917 nan 8.290 nan 0.000 0.529 73 D N -2.892 117.256 120.400 -0.421 0.000 2.738 73 D HA 0.114 4.754 4.640 0.000 0.000 0.308 73 D C 0.636 176.895 176.300 -0.069 0.000 1.311 73 D CA -0.631 53.264 54.000 -0.175 0.000 0.799 73 D CB 0.574 41.312 40.800 -0.103 0.000 1.332 73 D HN -0.087 nan 8.370 nan 0.000 0.441 74 E N -0.594 119.613 120.200 0.013 0.000 2.110 74 E HA -0.229 4.121 4.350 0.000 0.000 0.193 74 E C 0.916 177.553 176.600 0.061 0.000 0.988 74 E CA 1.415 57.857 56.400 0.071 0.000 0.804 74 E CB 0.091 29.835 29.700 0.074 0.000 0.745 74 E HN 0.446 nan 8.360 nan 0.000 0.458 75 E N -0.200 120.014 120.200 0.023 0.000 2.268 75 E HA -0.112 4.238 4.350 0.000 0.000 0.195 75 E C 1.895 178.478 176.600 -0.030 0.000 0.995 75 E CA 1.313 57.714 56.400 0.002 0.000 0.836 75 E CB -0.259 29.441 29.700 0.001 0.000 0.763 75 E HN 0.219 nan 8.360 nan 0.000 0.491 76 T N 0.198 114.730 114.554 -0.037 0.000 2.653 76 T HA -0.222 4.128 4.350 0.000 0.000 0.268 76 T C 1.206 175.743 174.700 -0.272 0.000 1.035 76 T CA 1.478 63.552 62.100 -0.043 0.000 1.154 76 T CB -0.512 68.265 68.868 -0.152 0.000 0.862 76 T HN 0.264 nan 8.240 nan 0.000 0.441 77 Y N 1.150 121.256 120.300 -0.323 0.000 2.403 77 Y HA -0.044 4.507 4.550 0.000 0.000 0.291 77 Y C 2.512 178.316 175.900 -0.160 0.000 1.143 77 Y CA 0.865 58.730 58.100 -0.391 0.000 1.257 77 Y CB -0.149 38.128 38.460 -0.306 0.000 0.984 77 Y HN 0.357 nan 8.280 nan 0.000 0.550 78 E N -0.484 119.717 120.200 0.002 0.000 2.079 78 E HA -0.084 4.267 4.350 0.000 0.000 0.191 78 E C 2.182 178.736 176.600 -0.076 0.000 0.961 78 E CA 0.801 57.192 56.400 -0.015 0.000 0.823 78 E CB -0.031 29.653 29.700 -0.027 0.000 0.789 78 E HN 0.168 nan 8.360 nan 0.000 0.459 79 V N 0.833 120.629 119.914 -0.197 0.000 2.332 79 V HA -0.226 3.894 4.120 0.000 0.000 0.248 79 V C 1.356 177.150 176.094 -0.500 0.000 1.055 79 V CA 1.573 63.615 62.300 -0.430 0.000 1.038 79 V CB -0.435 30.958 31.823 -0.717 0.000 0.651 79 V HN 0.256 nan 8.190 nan 0.000 0.450 80 F N -0.271 119.735 119.950 0.093 0.000 2.750 80 F HA 0.557 5.084 4.527 0.000 0.000 0.297 80 F C 1.708 177.677 175.800 0.282 0.000 1.138 80 F CA -0.101 58.018 58.000 0.198 0.000 1.346 80 F CB -0.857 38.339 39.000 0.328 0.000 0.965 80 F HN -0.002 nan 8.300 nan 0.000 0.514 81 A N -0.067 122.910 122.820 0.261 0.000 1.948 81 A HA -0.237 4.084 4.320 0.000 0.000 0.220 81 A C 2.029 179.755 177.584 0.236 0.000 1.177 81 A CA 2.154 54.339 52.037 0.247 0.000 0.636 81 A CB -0.504 18.573 19.000 0.129 0.000 0.815 81 A HN 0.254 nan 8.150 nan 0.000 0.449 82 D N -0.806 119.711 120.400 0.194 0.000 2.311 82 D HA -0.091 4.549 4.640 0.000 0.000 0.212 82 D C 1.643 178.032 176.300 0.149 0.000 0.972 82 D CA 0.697 54.786 54.000 0.149 0.000 0.887 82 D CB -0.031 40.844 40.800 0.126 0.000 0.915 82 D HN 0.480 nan 8.370 nan 0.000 0.497 83 L N -1.453 119.885 121.223 0.192 0.000 2.433 83 L HA 0.056 4.396 4.340 0.000 0.000 0.200 83 L C 1.783 178.673 176.870 0.033 0.000 1.059 83 L CA 0.218 55.108 54.840 0.084 0.000 0.835 83 L CB -0.068 42.001 42.059 0.018 0.000 1.076 83 L HN -0.115 nan 8.230 nan 0.000 0.481 84 F N 1.285 121.303 119.950 0.113 0.000 2.102 84 F HA -0.263 4.264 4.527 0.000 0.000 0.298 84 F C 2.274 178.139 175.800 0.108 0.000 1.105 84 F CA 1.722 59.801 58.000 0.130 0.000 1.239 84 F CB -0.325 38.795 39.000 0.200 0.000 0.991 84 F HN 0.180 nan 8.300 nan 0.000 0.474 85 D N 0.040 120.603 120.400 0.272 0.000 2.092 85 D HA -0.156 4.484 4.640 0.000 0.000 0.193 85 D C -0.372 175.958 176.300 0.049 0.000 0.994 85 D CA 1.589 55.684 54.000 0.159 0.000 0.828 85 D CB -1.936 38.933 40.800 0.116 0.000 0.963 85 D HN 0.177 nan 8.370 nan 0.000 0.450 86 P HA -0.088 nan 4.420 nan 0.000 0.216 86 P C 1.787 178.813 177.300 -0.457 0.000 1.150 86 P CA 0.660 63.592 63.100 -0.280 0.000 0.837 86 P CB 0.132 31.614 31.700 -0.363 0.000 0.786 87 V N -0.492 119.238 119.914 -0.307 0.000 2.307 87 V HA -0.213 3.907 4.120 0.000 0.000 0.245 87 V C 2.347 178.454 176.094 0.021 0.000 1.045 87 V CA 1.549 63.757 62.300 -0.154 0.000 1.024 87 V CB -1.005 30.773 31.823 -0.075 0.000 0.651 87 V HN 0.042 nan 8.190 nan 0.000 0.449 88 I N -0.312 120.338 120.570 0.134 0.000 2.208 88 I HA -0.338 3.832 4.170 0.000 0.000 0.245 88 I C 2.657 178.930 176.117 0.260 0.000 1.097 88 I CA 1.888 63.352 61.300 0.273 0.000 1.363 88 I CB -0.338 37.835 38.000 0.288 0.000 1.051 88 I HN 0.395 nan 8.210 nan 0.000 0.413 89 Q N 0.663 120.552 119.800 0.148 0.000 2.084 89 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 89 Q C 2.159 178.223 176.000 0.106 0.000 0.978 89 Q CA 1.870 57.754 55.803 0.136 0.000 0.844 89 Q CB -0.006 28.767 28.738 0.059 0.000 0.898 89 Q HN 0.491 nan 8.270 nan 0.000 0.426 90 E N -0.214 120.020 120.200 0.056 0.000 2.072 90 E HA -0.235 4.115 4.350 0.000 0.000 0.190 90 E C 2.065 178.686 176.600 0.034 0.000 0.982 90 E CA 0.858 57.303 56.400 0.075 0.000 0.803 90 E CB 0.007 29.798 29.700 0.152 0.000 0.755 90 E HN 0.068 nan 8.360 nan 0.000 0.453 91 R N 0.263 120.757 120.500 -0.010 0.000 2.120 91 R HA -0.087 4.253 4.340 0.000 0.000 0.234 91 R C 0.871 176.964 176.300 -0.345 0.000 1.123 91 R CA 1.507 57.503 56.100 -0.173 0.000 0.975 91 R CB -0.191 29.971 30.300 -0.230 0.000 0.866 91 R HN 0.287 nan 8.270 nan 0.000 0.446 92 H N 1.714 120.819 119.070 0.059 0.000 2.524 92 H HA 0.148 4.704 4.556 0.000 0.000 0.297 92 H C -0.457 174.921 175.328 0.082 0.000 1.115 92 H CA -0.025 56.054 56.048 0.052 0.000 1.027 92 H CB -0.733 29.044 29.762 0.026 0.000 1.591 92 H HN 0.354 nan 8.280 nan 0.000 0.543 93 N N 1.119 119.877 118.700 0.096 0.000 2.834 93 N HA -0.270 4.470 4.740 0.000 0.000 0.306 93 N C 1.048 176.627 175.510 0.115 0.000 1.120 93 N CA 1.214 54.316 53.050 0.087 0.000 0.783 93 N CB -0.780 37.738 38.487 0.051 0.000 0.997 93 N HN 0.737 nan 8.380 nan 0.000 0.590 94 G N 0.893 109.764 108.800 0.119 0.000 2.349 94 G HA2 -0.350 3.610 3.960 0.000 0.000 0.213 94 G HA3 -0.350 3.610 3.960 0.000 0.000 0.213 94 G C -0.110 174.860 174.900 0.115 0.000 1.044 94 G CA 0.077 45.237 45.100 0.100 0.000 0.633 94 G HN 0.710 nan 8.290 nan 0.000 0.506 95 Y N 3.155 123.494 120.300 0.064 0.000 2.804 95 Y HA 0.370 4.920 4.550 0.000 0.000 0.338 95 Y C 0.204 176.125 175.900 0.036 0.000 1.252 95 Y CA 0.689 58.818 58.100 0.047 0.000 1.576 95 Y CB 0.511 39.000 38.460 0.050 0.000 1.223 95 Y HN 0.246 nan 8.280 nan 0.000 0.536 96 D N 9.290 129.425 120.400 -0.441 0.000 2.454 96 D HA 0.250 4.890 4.640 0.000 0.000 0.225 96 D C -1.947 174.116 176.300 -0.396 0.000 1.081 96 D CA -2.555 51.286 54.000 -0.265 0.000 0.864 96 D CB 1.325 42.022 40.800 -0.173 0.000 1.040 96 D HN 0.311 nan 8.370 nan 0.000 0.517 97 P HA -0.098 nan 4.420 nan 0.000 0.231 97 P C 0.922 178.188 177.300 -0.056 0.000 1.158 97 P CA 0.511 63.599 63.100 -0.021 0.000 0.763 97 P CB 0.408 32.186 31.700 0.130 0.000 0.805 98 R N -0.326 120.132 120.500 -0.071 0.000 2.210 98 R HA 0.047 4.388 4.340 0.000 0.000 0.203 98 R C 1.782 178.040 176.300 -0.069 0.000 1.010 98 R CA 1.703 57.773 56.100 -0.049 0.000 1.008 98 R CB -0.105 30.179 30.300 -0.026 0.000 0.923 98 R HN 0.313 nan 8.270 nan 0.000 0.469 99 T N -4.050 110.435 114.554 -0.115 0.000 3.041 99 T HA 0.334 4.685 4.350 0.000 0.000 0.276 99 T C 0.593 175.210 174.700 -0.138 0.000 0.948 99 T CA -0.323 61.715 62.100 -0.105 0.000 0.885 99 T CB 0.428 69.243 68.868 -0.088 0.000 1.175 99 T HN -0.154 nan 8.240 nan 0.000 0.529 100 M N 1.004 120.461 119.600 -0.239 0.000 2.762 100 M HA 0.610 5.090 4.480 0.000 0.000 0.306 100 M C -0.773 175.464 176.300 -0.106 0.000 1.223 100 M CA -0.818 54.328 55.300 -0.257 0.000 0.896 100 M CB 2.297 34.551 32.600 -0.577 0.000 1.684 100 M HN -0.112 nan 8.290 nan 0.000 0.491 101 K N 0.015 120.437 120.400 0.036 0.000 2.375 101 K HA 0.445 4.765 4.320 0.000 0.000 0.249 101 K C -1.508 175.247 176.600 0.259 0.000 0.942 101 K CA -0.859 55.510 56.287 0.137 0.000 0.806 101 K CB 2.335 34.877 32.500 0.069 0.000 1.227 101 K HN 0.593 nan 8.250 nan 0.000 0.430 102 H N 0.285 119.424 119.070 0.115 0.000 2.458 102 H HA 0.272 4.828 4.556 0.000 0.000 0.330 102 H C -1.049 174.335 175.328 0.093 0.000 1.111 102 H CA -0.158 55.923 56.048 0.054 0.000 1.245 102 H CB 1.472 31.161 29.762 -0.121 0.000 1.456 102 H HN 0.528 nan 8.280 nan 0.000 0.488 103 T N 3.270 117.516 114.554 -0.515 0.000 2.807 103 T HA 0.382 4.732 4.350 0.000 0.000 0.279 103 T C -0.473 174.028 174.700 -0.331 0.000 0.993 103 T CA -0.761 61.206 62.100 -0.222 0.000 0.970 103 T CB 0.837 69.680 68.868 -0.042 0.000 0.950 103 T HN 0.631 nan 8.240 nan 0.000 0.441 104 T N 4.129 118.684 114.554 0.002 0.000 2.882 104 T HA 0.511 4.861 4.350 0.000 0.000 0.287 104 T C -0.914 173.825 174.700 0.066 0.000 0.992 104 T CA -0.367 61.802 62.100 0.114 0.000 1.076 104 T CB 0.945 69.935 68.868 0.203 0.000 0.961 104 T HN 0.737 nan 8.240 nan 0.000 0.490 105 D N 2.744 123.210 120.400 0.109 0.000 2.470 105 D HA 0.216 4.856 4.640 0.000 0.000 0.233 105 D C -0.514 175.883 176.300 0.162 0.000 1.372 105 D CA -0.425 53.628 54.000 0.089 0.000 0.994 105 D CB 0.756 41.581 40.800 0.040 0.000 1.377 105 D HN 0.354 nan 8.370 nan 0.000 0.586 106 L N 2.609 123.902 121.223 0.117 0.000 3.094 106 L HA 0.279 4.619 4.340 0.000 0.000 0.254 106 L C 0.264 177.134 176.870 -0.000 0.000 1.298 106 L CA -0.265 54.628 54.840 0.088 0.000 1.050 106 L CB 0.438 42.522 42.059 0.041 0.000 1.420 106 L HN 0.195 nan 8.230 nan 0.000 0.548 107 D N 0.860 121.292 120.400 0.053 0.000 2.494 107 D HA 0.240 4.880 4.640 0.000 0.000 0.217 107 D C 1.182 177.523 176.300 0.067 0.000 1.153 107 D CA -0.065 53.951 54.000 0.028 0.000 0.954 107 D CB 1.562 42.384 40.800 0.037 0.000 1.034 107 D HN 0.239 nan 8.370 nan 0.000 0.518 108 A N 2.579 125.385 122.820 -0.024 0.000 2.076 108 A HA -0.174 4.146 4.320 0.000 0.000 0.220 108 A C 2.112 179.760 177.584 0.107 0.000 1.160 108 A CA 1.655 53.722 52.037 0.050 0.000 0.653 108 A CB -0.446 18.468 19.000 -0.142 0.000 0.801 108 A HN 0.559 nan 8.150 nan 0.000 0.455 109 S N -0.196 115.536 115.700 0.052 0.000 2.507 109 S HA -0.089 4.381 4.470 0.000 0.000 0.235 109 S C 1.422 176.057 174.600 0.059 0.000 0.988 109 S CA 1.187 59.415 58.200 0.046 0.000 0.944 109 S CB -0.331 62.883 63.200 0.024 0.000 0.762 109 S HN 0.644 nan 8.310 nan 0.000 0.526 110 K N 0.463 120.911 120.400 0.079 0.000 2.487 110 K HA 0.218 4.538 4.320 0.000 0.000 0.192 110 K C -0.196 176.446 176.600 0.071 0.000 1.027 110 K CA -0.029 56.299 56.287 0.068 0.000 1.054 110 K CB -0.017 32.524 32.500 0.068 0.000 0.824 110 K HN 0.384 nan 8.250 nan 0.000 0.510 111 I N 3.576 124.203 120.570 0.095 0.000 2.452 111 I HA 0.022 4.192 4.170 0.000 0.000 0.287 111 I C 0.484 176.625 176.117 0.040 0.000 1.079 111 I CA 0.031 61.373 61.300 0.071 0.000 1.387 111 I CB 0.443 38.510 38.000 0.112 0.000 1.404 111 I HN 0.152 nan 8.210 nan 0.000 0.522 112 R N 4.347 124.860 120.500 0.022 0.000 2.393 112 R HA 0.676 5.017 4.340 0.000 0.000 0.310 112 R C 0.160 176.462 176.300 0.004 0.000 0.968 112 R CA -0.427 55.684 56.100 0.018 0.000 0.867 112 R CB 1.876 32.189 30.300 0.021 0.000 1.124 112 R HN 0.681 nan 8.270 nan 0.000 0.450 113 S N 1.376 117.079 115.700 0.005 0.000 3.701 113 S HA -0.112 4.358 4.470 0.000 0.000 0.633 113 S C 0.672 175.237 174.600 -0.058 0.000 2.263 113 S CA 1.694 59.890 58.200 -0.008 0.000 2.658 113 S CB -1.523 61.676 63.200 -0.000 0.000 0.323 113 S HN 2.005 nan 8.310 nan 0.000 1.605 114 G N -0.479 108.223 108.800 -0.163 0.000 2.159 114 G HA2 -0.088 3.873 3.960 0.000 0.000 0.170 114 G HA3 -0.088 3.873 3.960 0.000 0.000 0.170 114 G C -0.462 174.179 174.900 -0.432 0.000 1.007 114 G CA 0.546 45.446 45.100 -0.334 0.000 0.672 114 G HN 1.594 nan 8.290 nan 0.000 0.507 115 Y N 1.358 121.426 120.300 -0.386 0.000 2.447 115 Y HA 0.696 5.246 4.550 0.000 0.000 0.325 115 Y C -0.213 175.585 175.900 -0.171 0.000 0.976 115 Y CA -2.511 55.435 58.100 -0.257 0.000 1.280 115 Y CB 0.068 38.472 38.460 -0.093 0.000 1.104 115 Y HN 0.051 nan 8.280 nan 0.000 0.486 116 F N 2.443 122.580 119.950 0.311 0.000 2.410 116 F HA 0.149 4.676 4.527 0.000 0.000 0.334 116 F C 0.960 176.934 175.800 0.290 0.000 1.134 116 F CA -0.734 57.409 58.000 0.239 0.000 1.227 116 F CB 0.387 39.479 39.000 0.154 0.000 1.194 116 F HN 0.370 nan 8.300 nan 0.000 0.571 117 D N 1.900 122.565 120.400 0.442 0.000 2.363 117 D HA -0.043 4.597 4.640 0.000 0.000 0.263 117 D C 0.663 177.162 176.300 0.332 0.000 1.258 117 D CA 0.329 54.531 54.000 0.336 0.000 0.907 117 D CB 0.311 41.329 40.800 0.363 0.000 1.107 117 D HN 0.623 nan 8.370 nan 0.000 0.495 118 E N 2.368 122.722 120.200 0.256 0.000 2.515 118 E HA -0.113 4.237 4.350 0.000 0.000 0.201 118 E C 1.497 178.147 176.600 0.084 0.000 1.071 118 E CA 0.151 56.667 56.400 0.195 0.000 0.880 118 E CB 0.238 30.053 29.700 0.191 0.000 0.828 118 E HN 0.459 nan 8.360 nan 0.000 0.540 119 R N -0.590 119.915 120.500 0.008 0.000 2.317 119 R HA 0.000 4.341 4.340 0.000 0.000 0.208 119 R C 0.341 176.365 176.300 -0.461 0.000 0.914 119 R CA 0.529 56.493 56.100 -0.227 0.000 1.060 119 R CB 0.132 30.234 30.300 -0.330 0.000 1.015 119 R HN 0.241 nan 8.270 nan 0.000 0.498 120 Y N -0.030 120.306 120.300 0.060 0.000 2.652 120 Y HA 0.281 4.831 4.550 0.000 0.000 0.275 120 Y C 0.808 176.737 175.900 0.049 0.000 1.133 120 Y CA -0.290 57.837 58.100 0.044 0.000 1.246 120 Y CB 0.907 39.385 38.460 0.031 0.000 1.334 120 Y HN -0.255 nan 8.280 nan 0.000 0.493 121 V N 3.065 123.110 119.914 0.219 0.000 2.348 121 V HA 0.089 4.209 4.120 0.000 0.000 0.270 121 V C 0.773 176.956 176.094 0.148 0.000 1.037 121 V CA -0.032 62.362 62.300 0.158 0.000 0.872 121 V CB 0.915 32.836 31.823 0.162 0.000 1.002 121 V HN 0.337 nan 8.190 nan 0.000 0.464 122 L N 3.508 124.812 121.223 0.136 0.000 2.131 122 L HA 0.121 4.462 4.340 0.000 0.000 0.206 122 L C 0.936 177.872 176.870 0.110 0.000 1.087 122 L CA 0.807 55.719 54.840 0.120 0.000 0.767 122 L CB -0.069 42.069 42.059 0.131 0.000 0.917 122 L HN 0.807 nan 8.230 nan 0.000 0.441 123 S N -2.266 113.496 115.700 0.104 0.000 2.565 123 S HA 0.607 5.078 4.470 0.000 0.000 0.269 123 S C -0.771 173.847 174.600 0.030 0.000 1.153 123 S CA -0.824 57.402 58.200 0.044 0.000 0.835 123 S CB 2.275 65.456 63.200 -0.032 0.000 1.122 123 S HN -0.058 nan 8.310 nan 0.000 0.462 124 S N 0.803 116.521 115.700 0.030 0.000 2.521 124 S HA 0.883 5.354 4.470 0.000 0.000 0.295 124 S C -0.657 173.946 174.600 0.006 0.000 1.098 124 S CA -1.018 57.212 58.200 0.049 0.000 0.999 124 S CB 1.468 64.734 63.200 0.110 0.000 1.034 124 S HN 0.957 nan 8.310 nan 0.000 0.483 125 R N -0.091 120.401 120.500 -0.015 0.000 2.680 125 R HA 0.805 5.145 4.340 0.000 0.000 0.269 125 R C -2.264 173.998 176.300 -0.064 0.000 1.026 125 R CA -0.826 55.257 56.100 -0.029 0.000 0.889 125 R CB 0.963 31.230 30.300 -0.056 0.000 1.241 125 R HN 0.363 nan 8.270 nan 0.000 0.463 126 V N 2.541 122.400 119.914 -0.091 0.000 2.531 126 V HA 0.625 4.745 4.120 0.000 0.000 0.301 126 V C -0.543 175.442 176.094 -0.181 0.000 1.034 126 V CA -0.743 61.408 62.300 -0.248 0.000 0.865 126 V CB 1.634 33.145 31.823 -0.519 0.000 0.995 126 V HN 0.777 nan 8.190 nan 0.000 0.424 127 R N 2.571 122.992 120.500 -0.131 0.000 2.807 127 R HA 0.851 5.191 4.340 0.000 0.000 0.276 127 R C -1.115 175.244 176.300 0.097 0.000 0.979 127 R CA -0.118 55.991 56.100 0.014 0.000 0.928 127 R CB 2.543 32.813 30.300 -0.050 0.000 1.191 127 R HN 0.780 nan 8.270 nan 0.000 0.471 128 T N 0.327 114.979 114.554 0.163 0.000 2.711 128 T HA 0.668 5.018 4.350 0.000 0.000 0.302 128 T C -1.384 173.306 174.700 -0.017 0.000 1.373 128 T CA -0.186 61.982 62.100 0.113 0.000 1.000 128 T CB 1.554 70.569 68.868 0.245 0.000 1.483 128 T HN 0.773 nan 8.240 nan 0.000 0.499 129 G N 1.032 109.783 108.800 -0.082 0.000 2.619 129 G HA2 0.747 4.707 3.960 0.000 0.000 0.296 129 G HA3 0.747 4.707 3.960 0.000 0.000 0.296 129 G C -1.788 172.951 174.900 -0.268 0.000 1.334 129 G CA -0.608 44.411 45.100 -0.135 0.000 0.934 129 G HN 0.584 nan 8.290 nan 0.000 0.476 130 R N -0.159 120.165 120.500 -0.294 0.000 2.651 130 R HA 0.660 5.000 4.340 0.000 0.000 0.278 130 R C -1.131 175.072 176.300 -0.161 0.000 1.010 130 R CA -0.736 55.093 56.100 -0.452 0.000 0.896 130 R CB 2.050 31.776 30.300 -0.957 0.000 1.211 130 R HN 0.514 nan 8.270 nan 0.000 0.456 131 S N 2.375 118.048 115.700 -0.045 0.000 2.482 131 S HA 0.531 5.002 4.470 0.000 0.000 0.303 131 S C 0.136 174.973 174.600 0.394 0.000 1.091 131 S CA -0.784 57.492 58.200 0.126 0.000 1.057 131 S CB 1.332 64.494 63.200 -0.063 0.000 1.031 131 S HN 0.306 nan 8.310 nan 0.000 0.485 132 I N 2.971 123.896 120.570 0.592 0.000 2.337 132 I HA 0.244 4.415 4.170 0.000 0.000 0.291 132 I C 0.898 177.238 176.117 0.372 0.000 1.046 132 I CA -0.247 61.281 61.300 0.380 0.000 1.324 132 I CB 0.118 38.169 38.000 0.086 0.000 1.409 132 I HN 0.653 nan 8.210 nan 0.000 0.494 133 R N 4.411 125.123 120.500 0.354 0.000 2.585 133 R HA 0.275 4.615 4.340 0.000 0.000 0.275 133 R C 1.088 177.565 176.300 0.295 0.000 1.018 133 R CA 1.220 57.491 56.100 0.284 0.000 1.072 133 R CB 0.307 30.745 30.300 0.231 0.000 0.953 133 R HN 0.950 nan 8.270 nan 0.000 0.419 134 G N 2.943 111.873 108.800 0.216 0.000 2.194 134 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 134 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 134 G C -0.259 174.763 174.900 0.204 0.000 0.987 134 G CA 0.088 45.301 45.100 0.189 0.000 0.635 134 G HN 0.475 nan 8.290 nan 0.000 0.520 135 L N 1.418 122.774 121.223 0.223 0.000 2.362 135 L HA 0.651 4.991 4.340 0.000 0.000 0.271 135 L C 0.611 177.595 176.870 0.190 0.000 1.002 135 L CA -0.963 53.977 54.840 0.166 0.000 0.818 135 L CB 2.102 44.196 42.059 0.059 0.000 1.298 135 L HN 0.094 nan 8.230 nan 0.000 0.420 136 S N 2.068 117.838 115.700 0.116 0.000 2.584 136 S HA 0.387 4.857 4.470 0.000 0.000 0.270 136 S C 0.111 174.788 174.600 0.128 0.000 1.346 136 S CA -0.566 57.667 58.200 0.055 0.000 1.018 136 S CB 0.510 63.699 63.200 -0.019 0.000 0.899 136 S HN 0.289 nan 8.310 nan 0.000 0.542 137 L N 2.559 123.746 121.223 -0.059 0.000 2.475 137 L HA 0.194 4.534 4.340 0.000 0.000 0.253 137 L C -1.413 175.419 176.870 -0.064 0.000 1.198 137 L CA -1.844 52.922 54.840 -0.123 0.000 0.814 137 L CB -0.213 41.708 42.059 -0.229 0.000 1.134 137 L HN 0.412 nan 8.230 nan 0.000 0.478 138 P HA -0.147 nan 4.420 nan 0.000 0.218 138 P C -1.560 175.742 177.300 0.004 0.000 1.150 138 P CA 1.543 64.662 63.100 0.032 0.000 0.841 138 P CB -0.615 31.119 31.700 0.055 0.000 0.784 139 P HA -0.034 nan 4.420 nan 0.000 0.221 139 P C 0.943 178.193 177.300 -0.083 0.000 1.150 139 P CA 1.652 64.731 63.100 -0.036 0.000 0.800 139 P CB -0.276 31.387 31.700 -0.062 0.000 0.787 140 A N -1.464 121.180 122.820 -0.294 0.000 2.287 140 A HA 0.136 4.457 4.320 0.000 0.000 0.214 140 A C 0.953 178.520 177.584 -0.029 0.000 1.228 140 A CA -0.044 51.871 52.037 -0.203 0.000 0.939 140 A CB -0.974 17.639 19.000 -0.644 0.000 0.992 140 A HN 0.343 nan 8.150 nan 0.000 0.502 141 C N 1.858 121.144 119.300 -0.022 0.000 2.634 141 C HA 0.514 4.974 4.460 0.000 0.000 0.417 141 C C 1.173 176.192 174.990 0.049 0.000 1.334 141 C CA -0.006 59.029 59.018 0.028 0.000 1.829 141 C CB -0.887 26.881 27.740 0.047 0.000 2.665 141 C HN 0.640 nan 8.230 nan 0.000 0.614 142 T N 1.010 115.593 114.554 0.049 0.000 2.824 142 T HA 0.349 4.699 4.350 0.000 0.000 0.277 142 T C 1.083 175.804 174.700 0.036 0.000 0.975 142 T CA -0.472 61.658 62.100 0.051 0.000 0.966 142 T CB 0.570 69.468 68.868 0.050 0.000 1.054 142 T HN 0.791 nan 8.240 nan 0.000 0.533 143 R N 0.070 120.590 120.500 0.033 0.000 2.096 143 R HA -0.031 4.309 4.340 0.000 0.000 0.235 143 R C 2.760 179.063 176.300 0.006 0.000 1.127 143 R CA 1.385 57.496 56.100 0.019 0.000 0.968 143 R CB -0.888 29.425 30.300 0.020 0.000 0.861 143 R HN 0.814 nan 8.270 nan 0.000 0.440 144 A N 1.059 123.887 122.820 0.013 0.000 1.930 144 A HA -0.185 4.135 4.320 0.000 0.000 0.217 144 A C 1.867 179.449 177.584 -0.004 0.000 1.175 144 A CA 1.327 53.368 52.037 0.007 0.000 0.627 144 A CB -0.285 18.726 19.000 0.019 0.000 0.815 144 A HN 0.313 nan 8.150 nan 0.000 0.443 145 E N -0.846 119.356 120.200 0.004 0.000 2.072 145 E HA -0.186 4.164 4.350 0.000 0.000 0.191 145 E C 2.322 178.885 176.600 -0.061 0.000 0.985 145 E CA 1.015 57.409 56.400 -0.011 0.000 0.801 145 E CB -0.158 29.551 29.700 0.016 0.000 0.750 145 E HN 0.569 nan 8.360 nan 0.000 0.452 146 R N 1.003 121.478 120.500 -0.042 0.000 2.081 146 R HA -0.110 4.230 4.340 0.000 0.000 0.235 146 R C 2.209 178.453 176.300 -0.092 0.000 1.131 146 R CA 1.265 57.327 56.100 -0.063 0.000 0.960 146 R CB 0.052 30.339 30.300 -0.021 0.000 0.856 146 R HN 0.016 nan 8.270 nan 0.000 0.436 147 R N -0.160 120.299 120.500 -0.069 0.000 2.115 147 R HA -0.135 4.205 4.340 0.000 0.000 0.230 147 R C 2.129 178.360 176.300 -0.115 0.000 1.111 147 R CA 1.483 57.538 56.100 -0.075 0.000 0.976 147 R CB -0.139 30.134 30.300 -0.045 0.000 0.870 147 R HN 0.192 nan 8.270 nan 0.000 0.445 148 E N 0.389 120.515 120.200 -0.123 0.000 2.106 148 E HA -0.120 4.230 4.350 0.000 0.000 0.192 148 E C 1.760 178.165 176.600 -0.325 0.000 0.984 148 E CA 0.992 57.287 56.400 -0.174 0.000 0.806 148 E CB 0.035 29.671 29.700 -0.107 0.000 0.750 148 E HN 0.030 nan 8.360 nan 0.000 0.458 149 V N 0.872 120.585 119.914 -0.335 0.000 2.343 149 V HA -0.248 3.872 4.120 0.000 0.000 0.247 149 V C 2.412 178.308 176.094 -0.330 0.000 1.051 149 V CA 2.219 64.264 62.300 -0.425 0.000 1.036 149 V CB -0.561 30.971 31.823 -0.484 0.000 0.654 149 V HN 0.408 nan 8.190 nan 0.000 0.451 150 E N 0.233 120.294 120.200 -0.232 0.000 2.058 150 E HA -0.264 4.086 4.350 0.000 0.000 0.194 150 E C 2.453 178.894 176.600 -0.265 0.000 0.997 150 E CA 1.499 57.779 56.400 -0.201 0.000 0.801 150 E CB -0.081 29.555 29.700 -0.107 0.000 0.746 150 E HN 0.518 nan 8.360 nan 0.000 0.450 151 R N -0.048 120.310 120.500 -0.237 0.000 2.081 151 R HA -0.122 4.219 4.340 0.000 0.000 0.235 151 R C 2.494 178.624 176.300 -0.283 0.000 1.131 151 R CA 1.405 57.370 56.100 -0.225 0.000 0.960 151 R CB -0.263 29.941 30.300 -0.160 0.000 0.856 151 R HN 0.128 nan 8.270 nan 0.000 0.436 152 V N 0.278 119.956 119.914 -0.394 0.000 2.295 152 V HA -0.217 3.904 4.120 0.000 0.000 0.246 152 V C 2.284 178.149 176.094 -0.383 0.000 1.049 152 V CA 1.648 63.647 62.300 -0.501 0.000 1.024 152 V CB -0.279 30.994 31.823 -0.917 0.000 0.648 152 V HN 0.132 nan 8.190 nan 0.000 0.447 153 V N -0.450 119.249 119.914 -0.360 0.000 2.307 153 V HA -0.193 3.928 4.120 0.000 0.000 0.245 153 V C 2.414 178.294 176.094 -0.357 0.000 1.045 153 V CA 1.782 63.894 62.300 -0.313 0.000 1.024 153 V CB -0.330 31.337 31.823 -0.259 0.000 0.651 153 V HN 0.398 nan 8.190 nan 0.000 0.449 154 V N 0.246 119.911 119.914 -0.415 0.000 2.490 154 V HA -0.262 3.858 4.120 0.000 0.000 0.250 154 V C 2.195 178.108 176.094 -0.301 0.000 1.061 154 V CA 2.124 64.140 62.300 -0.474 0.000 1.064 154 V CB -0.694 30.762 31.823 -0.611 0.000 0.670 154 V HN 0.557 nan 8.190 nan 0.000 0.461 155 D N 0.239 120.492 120.400 -0.246 0.000 2.117 155 D HA -0.067 4.573 4.640 0.000 0.000 0.198 155 D C 2.242 178.445 176.300 -0.162 0.000 0.982 155 D CA 1.528 55.427 54.000 -0.168 0.000 0.828 155 D CB -0.329 40.389 40.800 -0.137 0.000 0.967 155 D HN 0.406 nan 8.370 nan 0.000 0.464 156 A N 0.620 123.321 122.820 -0.199 0.000 1.858 156 A HA -0.135 4.185 4.320 0.000 0.000 0.216 156 A C 2.326 179.781 177.584 -0.215 0.000 1.190 156 A CA 1.036 52.961 52.037 -0.186 0.000 0.617 156 A CB -0.917 17.962 19.000 -0.203 0.000 0.827 156 A HN 0.231 nan 8.150 nan 0.000 0.443 157 L N 0.690 121.717 121.223 -0.327 0.000 2.127 157 L HA -0.196 4.144 4.340 0.000 0.000 0.211 157 L C 2.814 179.574 176.870 -0.183 0.000 1.089 157 L CA 1.641 56.205 54.840 -0.461 0.000 0.757 157 L CB -0.648 40.869 42.059 -0.903 0.000 0.899 157 L HN 0.635 nan 8.230 nan 0.000 0.434 158 S N -0.483 115.155 115.700 -0.104 0.000 2.555 158 S HA -0.048 4.422 4.470 0.000 0.000 0.230 158 S C 1.739 176.341 174.600 0.005 0.000 0.978 158 S CA 0.682 58.885 58.200 0.005 0.000 0.934 158 S CB -0.305 62.886 63.200 -0.015 0.000 0.766 158 S HN 0.434 nan 8.310 nan 0.000 0.533 159 G N 0.686 109.465 108.800 -0.034 0.000 3.042 159 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 159 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 159 G C 0.318 175.216 174.900 -0.003 0.000 1.166 159 G CA -0.471 44.616 45.100 -0.022 0.000 0.767 159 G HN 0.463 nan 8.290 nan 0.000 0.546 160 L N 0.646 121.879 121.223 0.017 0.000 2.426 160 L HA 0.373 4.713 4.340 0.000 0.000 0.271 160 L C 0.346 177.268 176.870 0.087 0.000 1.169 160 L CA 0.161 55.033 54.840 0.054 0.000 0.836 160 L CB 1.076 43.201 42.059 0.109 0.000 1.112 160 L HN 0.041 nan 8.230 nan 0.000 0.465 161 K N 0.683 121.119 120.400 0.061 0.000 2.349 161 K HA 0.725 5.045 4.320 0.000 0.000 0.243 161 K C 0.328 176.959 176.600 0.051 0.000 1.058 161 K CA -0.214 56.107 56.287 0.055 0.000 0.871 161 K CB 1.698 34.215 32.500 0.028 0.000 1.337 161 K HN 0.688 nan 8.250 nan 0.000 0.469 162 G N 1.551 110.376 108.800 0.041 0.000 2.561 162 G HA2 -0.351 3.609 3.960 0.000 0.000 0.289 162 G HA3 -0.351 3.609 3.960 0.000 0.000 0.289 162 G C 0.341 175.268 174.900 0.044 0.000 1.169 162 G CA 0.720 45.839 45.100 0.032 0.000 0.980 162 G HN 0.882 nan 8.290 nan 0.000 0.550 163 D N 0.997 121.415 120.400 0.031 0.000 2.349 163 D HA 0.083 4.723 4.640 0.000 0.000 0.224 163 D C 2.217 178.556 176.300 0.065 0.000 1.029 163 D CA 0.814 54.837 54.000 0.038 0.000 0.879 163 D CB -0.035 40.774 40.800 0.015 0.000 0.906 163 D HN 0.486 nan 8.370 nan 0.000 0.528 164 L N 0.126 121.399 121.223 0.085 0.000 2.607 164 L HA 0.319 4.659 4.340 0.000 0.000 0.228 164 L C 1.150 178.226 176.870 0.344 0.000 1.123 164 L CA -0.351 54.600 54.840 0.186 0.000 0.890 164 L CB 0.101 42.213 42.059 0.088 0.000 1.103 164 L HN -0.041 nan 8.230 nan 0.000 0.468 165 A N 0.249 123.201 122.820 0.220 0.000 2.462 165 A HA 0.557 4.877 4.320 0.000 0.000 0.243 165 A C 0.523 178.222 177.584 0.192 0.000 1.076 165 A CA 0.655 52.833 52.037 0.233 0.000 0.773 165 A CB 0.269 19.345 19.000 0.127 0.000 1.010 165 A HN 0.302 nan 8.150 nan 0.000 0.493 166 G N 0.442 109.373 108.800 0.219 0.000 2.753 166 G HA2 0.617 4.578 3.960 0.000 0.000 0.303 166 G HA3 0.617 4.578 3.960 0.000 0.000 0.303 166 G C -0.938 173.863 174.900 -0.165 0.000 1.242 166 G CA -0.554 44.431 45.100 -0.190 0.000 0.810 166 G HN 0.933 nan 8.290 nan 0.000 0.515 167 R N -1.271 118.898 120.500 -0.551 0.000 2.725 167 R HA 0.599 4.939 4.340 0.000 0.000 0.277 167 R C -2.081 174.011 176.300 -0.347 0.000 0.987 167 R CA -0.767 55.108 56.100 -0.374 0.000 0.901 167 R CB 2.119 32.142 30.300 -0.462 0.000 1.207 167 R HN 0.588 nan 8.270 nan 0.000 0.463 168 Y N 3.010 123.184 120.300 -0.210 0.000 2.409 168 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 168 Y C -1.741 174.015 175.900 -0.240 0.000 1.033 168 Y CA -0.699 57.404 58.100 0.005 0.000 1.094 168 Y CB 1.272 39.840 38.460 0.180 0.000 1.210 168 Y HN 0.519 nan 8.280 nan 0.000 0.456 169 Y N 4.286 124.153 120.300 -0.722 0.000 2.361 169 Y HA 0.545 5.095 4.550 0.000 0.000 0.337 169 Y C -0.223 175.203 175.900 -0.791 0.000 0.965 169 Y CA -1.179 56.588 58.100 -0.554 0.000 1.091 169 Y CB 1.455 39.740 38.460 -0.292 0.000 1.182 169 Y HN 0.398 nan 8.280 nan 0.000 0.450 170 R N 3.375 123.670 120.500 -0.341 0.000 2.265 170 R HA 0.317 4.657 4.340 0.000 0.000 0.314 170 R C 0.811 177.017 176.300 -0.157 0.000 1.053 170 R CA -0.323 55.647 56.100 -0.218 0.000 0.931 170 R CB 0.892 31.164 30.300 -0.048 0.000 1.024 170 R HN 0.860 nan 8.270 nan 0.000 0.457 171 L N 1.600 122.704 121.223 -0.197 0.000 2.127 171 L HA -0.225 4.116 4.340 0.000 0.000 0.211 171 L C 2.275 179.068 176.870 -0.128 0.000 1.089 171 L CA 1.641 56.362 54.840 -0.199 0.000 0.757 171 L CB -0.514 41.377 42.059 -0.280 0.000 0.899 171 L HN 0.693 nan 8.230 nan 0.000 0.434 172 S N -0.206 115.426 115.700 -0.114 0.000 2.481 172 S HA -0.144 4.326 4.470 0.000 0.000 0.231 172 S C 1.214 175.789 174.600 -0.042 0.000 0.996 172 S CA 0.828 58.985 58.200 -0.071 0.000 0.942 172 S CB -0.208 62.952 63.200 -0.067 0.000 0.768 172 S HN 0.734 nan 8.310 nan 0.000 0.520 173 E N -0.111 120.066 120.200 -0.039 0.000 2.812 173 E HA 0.345 4.695 4.350 0.000 0.000 0.211 173 E C -0.053 176.541 176.600 -0.011 0.000 0.986 173 E CA -0.475 55.913 56.400 -0.019 0.000 1.119 173 E CB -0.116 29.577 29.700 -0.010 0.000 1.046 173 E HN 0.457 nan 8.360 nan 0.000 0.474 174 M N 3.132 122.719 119.600 -0.021 0.000 2.219 174 M HA 0.099 4.580 4.480 0.000 0.000 0.353 174 M C 0.300 176.597 176.300 -0.005 0.000 1.304 174 M CA 0.127 55.425 55.300 -0.003 0.000 1.115 174 M CB 0.936 33.509 32.600 -0.045 0.000 1.664 174 M HN 0.185 nan 8.290 nan 0.000 0.459 175 T N 0.750 115.311 114.554 0.012 0.000 2.849 175 T HA 0.244 4.594 4.350 0.000 0.000 0.284 175 T C 0.732 175.426 174.700 -0.010 0.000 1.004 175 T CA -0.557 61.545 62.100 0.003 0.000 1.021 175 T CB 0.860 69.737 68.868 0.014 0.000 1.013 175 T HN 0.799 nan 8.240 nan 0.000 0.527 176 E N 0.505 120.697 120.200 -0.013 0.000 2.153 176 E HA -0.089 4.261 4.350 0.000 0.000 0.194 176 E C 2.390 178.975 176.600 -0.024 0.000 0.988 176 E CA 1.063 57.451 56.400 -0.021 0.000 0.811 176 E CB -0.354 29.336 29.700 -0.017 0.000 0.746 176 E HN 0.781 nan 8.360 nan 0.000 0.466 177 A N 1.665 124.477 122.820 -0.013 0.000 1.858 177 A HA -0.245 4.075 4.320 0.000 0.000 0.216 177 A C 1.958 179.530 177.584 -0.019 0.000 1.190 177 A CA 1.518 53.548 52.037 -0.013 0.000 0.617 177 A CB -0.425 18.576 19.000 0.002 0.000 0.827 177 A HN 0.160 nan 8.150 nan 0.000 0.443 178 E N -0.669 119.530 120.200 -0.002 0.000 2.051 178 E HA -0.270 4.080 4.350 0.000 0.000 0.192 178 E C 2.283 178.820 176.600 -0.105 0.000 0.991 178 E CA 1.311 57.703 56.400 -0.013 0.000 0.799 178 E CB -0.251 29.496 29.700 0.079 0.000 0.748 178 E HN 0.791 nan 8.360 nan 0.000 0.449 179 Q N 0.840 120.587 119.800 -0.089 0.000 2.061 179 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 179 Q C 2.297 178.233 176.000 -0.107 0.000 0.984 179 Q CA 1.740 57.475 55.803 -0.113 0.000 0.846 179 Q CB 0.018 28.707 28.738 -0.082 0.000 0.902 179 Q HN 0.076 nan 8.270 nan 0.000 0.421 180 Q N 0.448 120.198 119.800 -0.083 0.000 2.050 180 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 180 Q C 1.877 177.811 176.000 -0.110 0.000 0.980 180 Q CA 2.190 57.943 55.803 -0.083 0.000 0.840 180 Q CB -0.346 28.355 28.738 -0.062 0.000 0.898 180 Q HN 0.364 nan 8.270 nan 0.000 0.424 181 Q N -0.163 119.572 119.800 -0.108 0.000 2.061 181 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 181 Q C 1.942 177.830 176.000 -0.188 0.000 0.984 181 Q CA 1.773 57.498 55.803 -0.130 0.000 0.846 181 Q CB -0.433 28.254 28.738 -0.085 0.000 0.902 181 Q HN 0.551 nan 8.270 nan 0.000 0.421 182 L N -0.390 120.723 121.223 -0.184 0.000 2.131 182 L HA -0.135 4.205 4.340 0.000 0.000 0.210 182 L C 2.282 179.063 176.870 -0.148 0.000 1.092 182 L CA 0.834 55.575 54.840 -0.166 0.000 0.759 182 L CB -0.375 41.577 42.059 -0.178 0.000 0.903 182 L HN 0.288 nan 8.230 nan 0.000 0.435 183 I N -0.433 120.049 120.570 -0.147 0.000 2.353 183 I HA -0.243 3.927 4.170 0.000 0.000 0.248 183 I C 1.973 177.922 176.117 -0.280 0.000 1.119 183 I CA 0.999 62.220 61.300 -0.132 0.000 1.417 183 I CB -0.357 37.588 38.000 -0.092 0.000 1.078 183 I HN 0.249 nan 8.210 nan 0.000 0.421 184 D N 0.899 121.115 120.400 -0.306 0.000 2.144 184 D HA -0.161 4.479 4.640 0.000 0.000 0.200 184 D C 1.573 177.506 176.300 -0.612 0.000 0.978 184 D CA 1.194 54.951 54.000 -0.404 0.000 0.833 184 D CB -0.295 40.349 40.800 -0.261 0.000 0.961 184 D HN 0.320 nan 8.370 nan 0.000 0.470 185 D N -0.127 119.920 120.400 -0.588 0.000 2.347 185 D HA -0.078 4.562 4.640 0.000 0.000 0.215 185 D C 0.102 175.981 176.300 -0.701 0.000 0.976 185 D CA 0.445 53.953 54.000 -0.820 0.000 0.884 185 D CB 0.094 40.108 40.800 -1.310 0.000 0.915 185 D HN 0.327 nan 8.370 nan 0.000 0.526 186 H N -1.220 117.717 119.070 -0.222 0.000 2.880 186 H HA -0.170 4.386 4.556 0.000 0.000 0.304 186 H C 0.287 175.844 175.328 0.382 0.000 1.259 186 H CA 0.291 56.372 56.048 0.055 0.000 1.153 186 H CB -1.909 27.894 29.762 0.068 0.000 1.395 186 H HN 0.213 nan 8.280 nan 0.000 0.420 187 F N -0.743 119.335 119.950 0.213 0.000 2.717 187 F HA 0.203 4.730 4.527 0.000 0.000 0.297 187 F C 1.354 177.402 175.800 0.413 0.000 1.113 187 F CA -0.379 57.822 58.000 0.334 0.000 1.319 187 F CB 0.239 39.344 39.000 0.175 0.000 1.097 187 F HN 0.073 nan 8.300 nan 0.000 0.595 188 L N 1.073 122.500 121.223 0.340 0.000 2.418 188 L HA 0.383 4.723 4.340 0.000 0.000 0.265 188 L C -0.506 176.367 176.870 0.005 0.000 1.143 188 L CA -0.398 54.458 54.840 0.026 0.000 0.809 188 L CB 0.492 42.508 42.059 -0.071 0.000 1.124 188 L HN 0.014 nan 8.230 nan 0.000 0.456 189 F N 0.315 120.099 119.950 -0.277 0.000 2.599 189 F HA 0.812 5.339 4.527 0.000 0.000 0.311 189 F C -1.133 174.586 175.800 -0.134 0.000 1.076 189 F CA -1.238 56.538 58.000 -0.374 0.000 0.937 189 F CB 0.921 39.295 39.000 -1.044 0.000 1.282 189 F HN 0.520 nan 8.300 nan 0.000 0.460 190 D N -0.575 119.915 120.400 0.151 0.000 2.687 190 D HA 0.295 4.935 4.640 0.000 0.000 0.264 190 D C -1.361 174.853 176.300 -0.143 0.000 1.091 190 D CA -1.249 52.806 54.000 0.091 0.000 1.123 190 D CB 0.608 41.390 40.800 -0.029 0.000 1.407 190 D HN 0.757 nan 8.370 nan 0.000 0.591 191 K N 0.224 120.252 120.400 -0.621 0.000 2.511 191 K HA 0.085 4.406 4.320 0.000 0.000 0.280 191 K C -2.191 173.983 176.600 -0.709 0.000 1.008 191 K CA -0.804 54.627 56.287 -1.427 0.000 1.050 191 K CB -0.115 31.723 32.500 -1.103 0.000 0.889 191 K HN 0.160 nan 8.250 nan 0.000 0.484 192 P HA -0.097 nan 4.420 nan 0.000 0.268 192 P C 0.161 177.330 177.300 -0.218 0.000 1.205 192 P CA -0.230 62.695 63.100 -0.291 0.000 0.771 192 P CB 0.861 32.442 31.700 -0.197 0.000 0.858 193 V N -0.192 119.641 119.914 -0.134 0.000 3.570 193 V HA 0.123 4.243 4.120 0.000 0.000 0.257 193 V C 0.908 176.964 176.094 -0.063 0.000 1.272 193 V CA 0.281 62.521 62.300 -0.099 0.000 1.079 193 V CB -0.356 31.417 31.823 -0.083 0.000 0.829 193 V HN 0.494 nan 8.190 nan 0.000 0.454 194 S N 3.777 119.448 115.700 -0.048 0.000 2.596 194 S HA 0.143 4.613 4.470 0.000 0.000 0.298 194 S C -0.462 174.125 174.600 -0.022 0.000 1.255 194 S CA -0.144 58.040 58.200 -0.027 0.000 1.083 194 S CB 0.826 64.020 63.200 -0.011 0.000 0.837 194 S HN 0.533 nan 8.310 nan 0.000 0.499 195 P HA -0.072 nan 4.420 nan 0.000 0.226 195 P C 1.369 178.671 177.300 0.004 0.000 1.153 195 P CA 0.771 63.864 63.100 -0.011 0.000 0.777 195 P CB 0.025 31.716 31.700 -0.015 0.000 0.794 196 L N -1.648 119.580 121.223 0.009 0.000 2.201 196 L HA -0.118 4.222 4.340 0.000 0.000 0.212 196 L C 2.282 179.171 176.870 0.033 0.000 1.105 196 L CA 0.940 55.794 54.840 0.023 0.000 0.775 196 L CB -0.760 41.316 42.059 0.027 0.000 0.913 196 L HN 0.008 nan 8.230 nan 0.000 0.440 197 L N -0.578 120.659 121.223 0.023 0.000 2.221 197 L HA -0.042 4.298 4.340 0.000 0.000 0.202 197 L C 2.841 179.730 176.870 0.031 0.000 1.074 197 L CA 1.955 56.813 54.840 0.030 0.000 0.795 197 L CB -1.136 40.931 42.059 0.014 0.000 0.960 197 L HN 0.318 nan 8.230 nan 0.000 0.458 198 T N -3.147 111.413 114.554 0.011 0.000 2.867 198 T HA -0.088 4.262 4.350 0.000 0.000 0.268 198 T C 1.850 176.571 174.700 0.034 0.000 1.057 198 T CA 0.958 63.067 62.100 0.014 0.000 1.136 198 T CB -0.439 68.423 68.868 -0.011 0.000 0.874 198 T HN 0.168 nan 8.240 nan 0.000 0.466 199 A N 1.340 124.180 122.820 0.032 0.000 2.067 199 A HA 0.558 4.878 4.320 0.000 0.000 0.219 199 A C 2.443 180.065 177.584 0.063 0.000 1.158 199 A CA 1.108 53.167 52.037 0.038 0.000 0.661 199 A CB -0.878 18.138 19.000 0.027 0.000 0.801 199 A HN 0.761 nan 8.150 nan 0.000 0.452 200 A N -1.514 121.355 122.820 0.081 0.000 2.307 200 A HA 0.441 4.761 4.320 0.000 0.000 0.218 200 A C 1.628 179.305 177.584 0.155 0.000 1.228 200 A CA 0.938 53.052 52.037 0.128 0.000 0.857 200 A CB -0.987 18.087 19.000 0.123 0.000 0.897 200 A HN 1.755 nan 8.150 nan 0.000 0.495 201 G N -0.750 108.123 108.800 0.123 0.000 2.160 201 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 201 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 201 G C 0.639 175.614 174.900 0.125 0.000 1.008 201 G CA 0.636 45.814 45.100 0.130 0.000 0.724 201 G HN 0.452 nan 8.290 nan 0.000 0.514 202 M N -0.221 119.445 119.600 0.110 0.000 2.628 202 M HA 0.343 4.823 4.480 0.000 0.000 0.232 202 M C 1.977 178.378 176.300 0.169 0.000 1.128 202 M CA 1.114 56.488 55.300 0.123 0.000 1.040 202 M CB 0.370 33.029 32.600 0.099 0.000 1.608 202 M HN 0.530 nan 8.290 nan 0.000 0.507 203 A N 0.077 122.986 122.820 0.148 0.000 2.538 203 A HA 0.294 4.614 4.320 0.000 0.000 0.269 203 A C 0.408 178.145 177.584 0.254 0.000 1.231 203 A CA -0.464 51.686 52.037 0.188 0.000 0.948 203 A CB 0.184 19.181 19.000 -0.004 0.000 1.110 203 A HN 0.283 nan 8.150 nan 0.000 0.529 204 R N 1.409 122.031 120.500 0.204 0.000 2.623 204 R HA 0.212 4.552 4.340 0.000 0.000 0.271 204 R C -0.182 176.234 176.300 0.193 0.000 1.043 204 R CA 0.587 56.789 56.100 0.171 0.000 1.083 204 R CB 0.079 30.458 30.300 0.132 0.000 0.974 204 R HN 0.364 nan 8.270 nan 0.000 0.436 205 D N -0.406 120.088 120.400 0.157 0.000 3.039 205 D HA -0.258 4.382 4.640 0.000 0.000 0.222 205 D C -0.502 175.883 176.300 0.141 0.000 1.179 205 D CA 0.874 54.947 54.000 0.122 0.000 0.880 205 D CB -0.800 40.044 40.800 0.073 0.000 1.115 205 D HN 0.562 nan 8.370 nan 0.000 0.416 206 W N 2.517 123.839 121.300 0.036 0.000 2.257 206 W HA 0.064 4.724 4.660 0.000 0.000 0.337 206 W C -1.344 175.190 176.519 0.024 0.000 1.321 206 W CA -0.206 57.161 57.345 0.037 0.000 1.267 206 W CB 0.300 29.782 29.460 0.037 0.000 1.187 206 W HN 0.008 nan 8.180 nan 0.000 0.565 207 P HA -0.007 nan 4.420 nan 0.000 0.259 207 P C -0.065 176.935 177.300 -0.499 0.000 1.530 207 P CA -0.023 62.559 63.100 -0.865 0.000 1.022 207 P CB -0.066 31.289 31.700 -0.575 0.000 1.514 208 D N 1.780 122.032 120.400 -0.246 0.000 2.581 208 D HA 0.005 4.646 4.640 0.000 0.000 0.238 208 D C 0.954 177.157 176.300 -0.161 0.000 1.145 208 D CA 1.301 55.214 54.000 -0.146 0.000 0.866 208 D CB 0.450 41.212 40.800 -0.063 0.000 1.151 208 D HN 0.248 nan 8.370 nan 0.000 0.500 209 A N 3.467 126.219 122.820 -0.113 0.000 2.899 209 A HA -0.237 4.083 4.320 0.000 0.000 0.257 209 A C 0.288 177.833 177.584 -0.065 0.000 1.335 209 A CA 0.992 52.989 52.037 -0.068 0.000 0.924 209 A CB -0.998 17.968 19.000 -0.057 0.000 1.105 209 A HN 0.624 nan 8.150 nan 0.000 0.765 210 R N -0.324 120.079 120.500 -0.162 0.000 2.486 210 R HA 0.728 5.068 4.340 0.000 0.000 0.286 210 R C 0.482 176.790 176.300 0.013 0.000 0.999 210 R CA 0.256 56.298 56.100 -0.095 0.000 0.993 210 R CB 1.154 31.252 30.300 -0.336 0.000 1.084 210 R HN 1.131 nan 8.270 nan 0.000 0.487 211 G N 0.661 109.580 108.800 0.198 0.000 2.649 211 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 211 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 211 G C -1.318 173.724 174.900 0.235 0.000 1.426 211 G CA -0.693 44.443 45.100 0.060 0.000 0.794 211 G HN 0.367 nan 8.290 nan 0.000 0.483 212 I N -0.275 120.315 120.570 0.034 0.000 2.582 212 I HA 0.539 4.709 4.170 0.000 0.000 0.292 212 I C -1.425 174.955 176.117 0.439 0.000 1.066 212 I CA -0.540 60.960 61.300 0.333 0.000 1.053 212 I CB 2.682 40.795 38.000 0.188 0.000 1.241 212 I HN 0.654 nan 8.210 nan 0.000 0.421 213 W N 7.006 128.514 121.300 0.346 0.000 2.883 213 W HA 0.606 5.266 4.660 0.000 0.000 0.335 213 W C -1.328 175.293 176.519 0.170 0.000 1.083 213 W CA -0.217 57.291 57.345 0.271 0.000 1.233 213 W CB 1.217 30.860 29.460 0.305 0.000 1.412 213 W HN 0.629 nan 8.180 nan 0.000 0.490 214 H N 2.043 120.683 119.070 -0.716 0.000 3.012 214 H HA 0.504 5.060 4.556 0.000 0.000 0.367 214 H C -0.501 174.106 175.328 -1.200 0.000 1.211 214 H CA -1.236 54.331 56.048 -0.803 0.000 1.139 214 H CB 0.681 30.227 29.762 -0.359 0.000 1.838 214 H HN 0.425 nan 8.280 nan 0.000 0.550 215 N N 1.318 119.680 118.700 -0.562 0.000 2.399 215 N HA -0.004 4.736 4.740 0.000 0.000 0.250 215 N C 0.198 175.746 175.510 0.063 0.000 1.272 215 N CA -0.350 52.545 53.050 -0.259 0.000 0.928 215 N CB 0.339 38.883 38.487 0.095 0.000 1.158 215 N HN 0.746 nan 8.380 nan 0.000 0.463 216 N N 0.327 119.058 118.700 0.053 0.000 2.149 216 N HA -0.210 4.530 4.740 0.000 0.000 0.188 216 N C 0.891 176.470 175.510 0.115 0.000 1.019 216 N CA 1.497 54.610 53.050 0.106 0.000 0.857 216 N CB -0.224 38.303 38.487 0.065 0.000 0.997 216 N HN 0.857 nan 8.380 nan 0.000 0.426 217 E N 1.312 121.569 120.200 0.096 0.000 2.494 217 E HA 0.006 4.356 4.350 0.000 0.000 0.193 217 E C -0.415 176.244 176.600 0.099 0.000 1.074 217 E CA 0.051 56.501 56.400 0.083 0.000 0.867 217 E CB -0.199 29.543 29.700 0.071 0.000 0.924 217 E HN 0.103 nan 8.360 nan 0.000 0.502 218 K N 0.545 121.020 120.400 0.125 0.000 3.150 218 K HA -0.167 4.153 4.320 0.000 0.000 0.267 218 K C 0.262 176.993 176.600 0.219 0.000 1.028 218 K CA 0.724 57.113 56.287 0.170 0.000 0.753 218 K CB -2.058 30.523 32.500 0.135 0.000 1.288 218 K HN 0.464 nan 8.250 nan 0.000 0.473 219 S N -0.979 114.831 115.700 0.184 0.000 2.666 219 S HA 0.260 4.730 4.470 0.000 0.000 0.239 219 S C -0.218 174.555 174.600 0.288 0.000 1.031 219 S CA -0.555 57.762 58.200 0.196 0.000 1.015 219 S CB 0.321 63.612 63.200 0.150 0.000 0.981 219 S HN 0.267 nan 8.310 nan 0.000 0.547 220 F N 1.762 121.741 119.950 0.048 0.000 2.579 220 F HA 0.657 5.185 4.527 0.000 0.000 0.325 220 F C -1.193 174.641 175.800 0.057 0.000 1.162 220 F CA -1.602 56.459 58.000 0.101 0.000 0.946 220 F CB 1.637 40.768 39.000 0.217 0.000 1.211 220 F HN 0.098 nan 8.300 nan 0.000 0.447 221 L N 7.060 128.115 121.223 -0.281 0.000 2.365 221 L HA 0.661 5.001 4.340 0.000 0.000 0.273 221 L C -1.297 175.394 176.870 -0.299 0.000 1.000 221 L CA -0.718 53.922 54.840 -0.333 0.000 0.819 221 L CB 1.975 43.685 42.059 -0.582 0.000 1.284 221 L HN 0.551 nan 8.230 nan 0.000 0.418 222 I N 3.004 123.594 120.570 0.034 0.000 2.499 222 I HA 0.265 4.435 4.170 0.000 0.000 0.288 222 I C -1.336 175.005 176.117 0.374 0.000 1.048 222 I CA -0.520 60.815 61.300 0.058 0.000 1.062 222 I CB 2.100 40.123 38.000 0.038 0.000 1.238 222 I HN 0.483 nan 8.210 nan 0.000 0.426 223 W N 6.116 127.468 121.300 0.086 0.000 2.391 223 W HA 0.493 5.153 4.660 0.000 0.000 0.311 223 W C -0.502 176.067 176.519 0.084 0.000 1.087 223 W CA -0.975 56.455 57.345 0.142 0.000 1.209 223 W CB 1.419 30.856 29.460 -0.038 0.000 1.273 223 W HN -0.008 nan 8.180 nan 0.000 0.482 224 V N 5.523 125.670 119.914 0.388 0.000 2.370 224 V HA 0.187 4.307 4.120 0.000 0.000 0.279 224 V C 0.346 176.526 176.094 0.144 0.000 1.029 224 V CA -0.906 61.533 62.300 0.231 0.000 0.870 224 V CB 0.969 32.949 31.823 0.261 0.000 0.984 224 V HN 0.659 nan 8.190 nan 0.000 0.451 225 N N 2.680 121.433 118.700 0.088 0.000 2.747 225 N HA -0.178 4.562 4.740 0.000 0.000 0.249 225 N C 0.911 176.443 175.510 0.036 0.000 1.107 225 N CA 1.392 54.480 53.050 0.064 0.000 0.707 225 N CB -0.385 38.117 38.487 0.024 0.000 1.054 225 N HN 0.926 nan 8.380 nan 0.000 0.555 226 E N 1.119 121.293 120.200 -0.043 0.000 2.226 226 E HA -0.018 4.332 4.350 0.000 0.000 0.238 226 E C 1.033 177.657 176.600 0.040 0.000 0.859 226 E CA 0.596 56.933 56.400 -0.105 0.000 1.114 226 E CB 0.086 29.425 29.700 -0.601 0.000 1.184 226 E HN 0.546 nan 8.360 nan 0.000 0.517 227 E N 0.151 120.361 120.200 0.017 0.000 2.444 227 E HA 0.179 4.529 4.350 0.000 0.000 0.191 227 E C -0.399 176.223 176.600 0.036 0.000 1.041 227 E CA -0.075 56.354 56.400 0.049 0.000 0.883 227 E CB 0.601 30.332 29.700 0.052 0.000 1.024 227 E HN 0.033 nan 8.360 nan 0.000 0.470 228 D N -0.976 119.445 120.400 0.035 0.000 2.725 228 D HA 0.108 4.748 4.640 0.000 0.000 0.292 228 D C 0.110 176.454 176.300 0.074 0.000 1.288 228 D CA -0.646 53.353 54.000 -0.002 0.000 0.784 228 D CB 0.659 41.447 40.800 -0.021 0.000 1.308 228 D HN 0.031 nan 8.370 nan 0.000 0.429 229 H N -0.381 118.685 119.070 -0.006 0.000 2.319 229 H HA -0.054 4.502 4.556 0.000 0.000 0.297 229 H C 0.715 176.037 175.328 -0.011 0.000 1.097 229 H CA 1.611 57.650 56.048 -0.014 0.000 1.285 229 H CB 0.372 30.124 29.762 -0.018 0.000 1.368 229 H HN 0.322 nan 8.280 nan 0.000 0.495 230 T N -1.248 113.369 114.554 0.105 0.000 2.933 230 T HA 0.514 4.864 4.350 0.000 0.000 0.305 230 T C -0.828 173.868 174.700 -0.007 0.000 1.092 230 T CA -1.280 60.845 62.100 0.042 0.000 1.008 230 T CB 3.031 71.890 68.868 -0.015 0.000 1.102 230 T HN 0.007 nan 8.240 nan 0.000 0.469 231 R N 2.022 122.530 120.500 0.012 0.000 2.439 231 R HA 0.619 4.959 4.340 0.000 0.000 0.310 231 R C -1.118 175.093 176.300 -0.147 0.000 0.955 231 R CA -0.747 55.322 56.100 -0.052 0.000 0.853 231 R CB 1.844 32.141 30.300 -0.005 0.000 1.171 231 R HN 0.653 nan 8.270 nan 0.000 0.449 232 V N 5.594 125.408 119.914 -0.166 0.000 2.398 232 V HA 0.547 4.667 4.120 0.000 0.000 0.286 232 V C 0.344 176.357 176.094 -0.134 0.000 1.026 232 V CA -0.591 61.565 62.300 -0.239 0.000 0.868 232 V CB 1.630 33.297 31.823 -0.260 0.000 0.982 232 V HN 0.555 nan 8.190 nan 0.000 0.443 233 I N 3.353 123.770 120.570 -0.255 0.000 2.533 233 I HA 0.471 4.642 4.170 0.000 0.000 0.290 233 I C -0.237 175.906 176.117 0.044 0.000 1.056 233 I CA -0.296 60.944 61.300 -0.101 0.000 1.057 233 I CB 2.256 40.093 38.000 -0.271 0.000 1.240 233 I HN 0.558 nan 8.210 nan 0.000 0.423 234 S N 7.975 123.829 115.700 0.257 0.000 2.478 234 S HA 0.850 5.320 4.470 0.000 0.000 0.312 234 S C -0.579 174.121 174.600 0.166 0.000 1.094 234 S CA -0.638 57.776 58.200 0.356 0.000 1.081 234 S CB 0.669 64.171 63.200 0.503 0.000 1.007 234 S HN 0.625 nan 8.310 nan 0.000 0.475 235 M N 2.773 122.461 119.600 0.147 0.000 2.575 235 M HA 0.726 5.206 4.480 0.000 0.000 0.284 235 M C -1.488 174.871 176.300 0.098 0.000 1.253 235 M CA -0.695 54.660 55.300 0.091 0.000 0.861 235 M CB 2.119 34.764 32.600 0.075 0.000 1.733 235 M HN 0.528 nan 8.290 nan 0.000 0.462 236 E N 0.714 120.953 120.200 0.066 0.000 2.388 236 E HA 0.389 4.739 4.350 0.000 0.000 0.280 236 E C -1.787 174.841 176.600 0.047 0.000 1.019 236 E CA -0.860 55.575 56.400 0.059 0.000 0.806 236 E CB 3.283 33.006 29.700 0.039 0.000 1.246 236 E HN 0.643 nan 8.360 nan 0.000 0.443 237 K N 0.708 121.139 120.400 0.051 0.000 2.185 237 K HA 0.607 4.928 4.320 0.000 0.000 0.271 237 K C 0.261 176.896 176.600 0.059 0.000 1.013 237 K CA 0.592 56.911 56.287 0.054 0.000 0.943 237 K CB 1.208 33.740 32.500 0.055 0.000 0.998 237 K HN 0.749 nan 8.250 nan 0.000 0.468 238 G N 0.279 109.127 108.800 0.079 0.000 2.500 238 G HA2 -0.095 3.865 3.960 0.000 0.000 0.209 238 G HA3 -0.095 3.865 3.960 0.000 0.000 0.209 238 G C 0.069 175.041 174.900 0.121 0.000 1.283 238 G CA -0.484 44.677 45.100 0.101 0.000 0.960 238 G HN 0.734 nan 8.290 nan 0.000 0.528 239 G N -0.698 108.175 108.800 0.122 0.000 4.100 239 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 239 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 239 G C 0.255 175.056 174.900 -0.166 0.000 1.040 239 G CA 0.627 45.844 45.100 0.195 0.000 0.829 239 G HN 0.782 nan 8.290 nan 0.000 0.505 240 N N 1.126 119.584 118.700 -0.403 0.000 3.245 240 N HA 0.119 4.859 4.740 0.000 0.000 0.296 240 N C 1.889 177.206 175.510 -0.321 0.000 1.254 240 N CA -0.522 52.123 53.050 -0.675 0.000 1.190 240 N CB 0.211 38.289 38.487 -0.682 0.000 1.460 240 N HN 0.149 nan 8.380 nan 0.000 0.538 241 M N 1.746 121.168 119.600 -0.297 0.000 2.144 241 M HA -0.224 4.256 4.480 0.000 0.000 0.260 241 M C 1.982 178.223 176.300 -0.099 0.000 1.067 241 M CA 1.812 57.020 55.300 -0.152 0.000 1.095 241 M CB -0.210 32.263 32.600 -0.211 0.000 1.365 241 M HN 0.275 nan 8.290 nan 0.000 0.406 242 K N -0.694 119.612 120.400 -0.156 0.000 2.032 242 K HA -0.237 4.083 4.320 0.000 0.000 0.209 242 K C 2.353 178.967 176.600 0.024 0.000 1.048 242 K CA 1.863 58.132 56.287 -0.031 0.000 0.927 242 K CB -0.269 32.200 32.500 -0.051 0.000 0.712 242 K HN 0.421 nan 8.250 nan 0.000 0.441 243 R N 0.213 120.687 120.500 -0.044 0.000 2.092 243 R HA -0.080 4.260 4.340 0.000 0.000 0.231 243 R C 2.069 178.386 176.300 0.029 0.000 1.119 243 R CA 1.108 57.199 56.100 -0.015 0.000 0.970 243 R CB -0.073 30.197 30.300 -0.050 0.000 0.864 243 R HN 0.057 nan 8.270 nan 0.000 0.440 244 V N 0.681 120.619 119.914 0.039 0.000 2.343 244 V HA -0.241 3.879 4.120 0.000 0.000 0.247 244 V C 1.982 178.190 176.094 0.190 0.000 1.051 244 V CA 1.804 64.162 62.300 0.096 0.000 1.036 244 V CB -0.603 31.262 31.823 0.071 0.000 0.654 244 V HN 0.325 nan 8.190 nan 0.000 0.451 245 F N 0.995 120.949 119.950 0.005 0.000 2.259 245 F HA -0.056 4.471 4.527 0.000 0.000 0.298 245 F C 2.289 178.163 175.800 0.123 0.000 1.088 245 F CA 1.454 59.482 58.000 0.046 0.000 1.358 245 F CB -0.198 38.793 39.000 -0.016 0.000 1.040 245 F HN 0.259 nan 8.300 nan 0.000 0.505 246 E N -0.269 119.942 120.200 0.019 0.000 2.106 246 E HA -0.215 4.135 4.350 0.000 0.000 0.192 246 E C 2.285 178.821 176.600 -0.106 0.000 0.984 246 E CA 0.931 57.273 56.400 -0.096 0.000 0.806 246 E CB -0.241 29.438 29.700 -0.035 0.000 0.750 246 E HN 0.337 nan 8.360 nan 0.000 0.458 247 R N 0.321 120.794 120.500 -0.045 0.000 2.092 247 R HA -0.152 4.188 4.340 0.000 0.000 0.231 247 R C 2.176 178.391 176.300 -0.142 0.000 1.119 247 R CA 1.033 57.063 56.100 -0.116 0.000 0.970 247 R CB -0.264 29.994 30.300 -0.069 0.000 0.864 247 R HN 0.137 nan 8.270 nan 0.000 0.440 248 F N 0.662 120.544 119.950 -0.114 0.000 2.069 248 F HA -0.297 4.231 4.527 0.000 0.000 0.298 248 F C 2.145 177.874 175.800 -0.119 0.000 1.113 248 F CA 1.786 59.793 58.000 0.011 0.000 1.214 248 F CB -0.593 38.459 39.000 0.087 0.000 0.978 248 F HN 0.067 nan 8.300 nan 0.000 0.474 249 C N 0.481 119.672 119.300 -0.182 0.000 2.440 249 C HA -0.099 4.361 4.460 0.000 0.000 0.278 249 C C 2.828 177.673 174.990 -0.242 0.000 1.295 249 C CA 1.179 60.018 59.018 -0.299 0.000 1.738 249 C CB -1.368 26.142 27.740 -0.385 0.000 1.987 249 C HN 0.505 nan 8.230 nan 0.000 0.492 250 R N 0.841 121.206 120.500 -0.225 0.000 2.066 250 R HA -0.067 4.273 4.340 0.000 0.000 0.232 250 R C 2.354 178.520 176.300 -0.223 0.000 1.131 250 R CA 1.748 57.729 56.100 -0.197 0.000 0.955 250 R CB -0.644 29.546 30.300 -0.183 0.000 0.851 250 R HN 0.560 nan 8.270 nan 0.000 0.432 251 G N 0.739 109.332 108.800 -0.346 0.000 2.418 251 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 251 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 251 G C 1.428 176.286 174.900 -0.069 0.000 1.158 251 G CA 0.491 45.388 45.100 -0.339 0.000 0.771 251 G HN 0.217 nan 8.290 nan 0.000 0.545 252 L N -0.177 120.971 121.223 -0.125 0.000 2.046 252 L HA -0.040 4.300 4.340 0.000 0.000 0.208 252 L C 2.983 179.828 176.870 -0.042 0.000 1.077 252 L CA 1.246 56.018 54.840 -0.114 0.000 0.747 252 L CB -0.223 41.647 42.059 -0.315 0.000 0.896 252 L HN 0.185 nan 8.230 nan 0.000 0.432 253 K N -0.597 119.753 120.400 -0.083 0.000 2.097 253 K HA -0.203 4.117 4.320 0.000 0.000 0.205 253 K C 2.039 178.602 176.600 -0.062 0.000 1.050 253 K CA 1.035 57.287 56.287 -0.059 0.000 0.938 253 K CB -0.006 32.449 32.500 -0.075 0.000 0.718 253 K HN 0.058 nan 8.250 nan 0.000 0.442 254 E N 0.831 120.988 120.200 -0.072 0.000 2.072 254 E HA -0.105 4.245 4.350 0.000 0.000 0.191 254 E C 1.824 178.383 176.600 -0.069 0.000 0.985 254 E CA 0.802 57.160 56.400 -0.070 0.000 0.801 254 E CB -0.076 29.580 29.700 -0.075 0.000 0.750 254 E HN -0.032 nan 8.360 nan 0.000 0.452 255 V N 0.752 120.636 119.914 -0.050 0.000 2.358 255 V HA -0.206 3.915 4.120 0.000 0.000 0.246 255 V C 2.401 178.433 176.094 -0.104 0.000 1.047 255 V CA 2.101 64.365 62.300 -0.060 0.000 1.035 255 V CB -0.457 31.364 31.823 -0.003 0.000 0.658 255 V HN 0.373 nan 8.190 nan 0.000 0.452 256 E N 0.060 120.200 120.200 -0.100 0.000 2.106 256 E HA -0.238 4.112 4.350 0.000 0.000 0.192 256 E C 2.493 178.954 176.600 -0.232 0.000 0.984 256 E CA 0.973 57.188 56.400 -0.308 0.000 0.806 256 E CB -0.105 29.480 29.700 -0.193 0.000 0.750 256 E HN 0.361 nan 8.360 nan 0.000 0.458 257 R N 0.418 120.836 120.500 -0.137 0.000 2.073 257 R HA -0.126 4.214 4.340 0.000 0.000 0.234 257 R C 2.487 178.726 176.300 -0.102 0.000 1.134 257 R CA 1.250 57.285 56.100 -0.107 0.000 0.952 257 R CB -0.384 29.869 30.300 -0.079 0.000 0.850 257 R HN 0.309 nan 8.270 nan 0.000 0.433 258 L N 0.935 122.096 121.223 -0.102 0.000 2.131 258 L HA -0.166 4.174 4.340 0.000 0.000 0.210 258 L C 2.449 179.266 176.870 -0.087 0.000 1.092 258 L CA 1.116 55.902 54.840 -0.090 0.000 0.759 258 L CB -0.401 41.600 42.059 -0.096 0.000 0.903 258 L HN 0.317 nan 8.230 nan 0.000 0.435 259 I N -3.577 116.918 120.570 -0.125 0.000 2.716 259 I HA -0.152 4.019 4.170 0.000 0.000 0.259 259 I C 2.158 178.273 176.117 -0.003 0.000 1.172 259 I CA 0.885 62.139 61.300 -0.076 0.000 1.478 259 I CB -0.381 37.526 38.000 -0.156 0.000 1.104 259 I HN 0.224 nan 8.210 nan 0.000 0.439 260 Q N 1.325 121.076 119.800 -0.082 0.000 2.297 260 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 260 Q C 1.899 177.875 176.000 -0.040 0.000 0.962 260 Q CA 1.246 57.010 55.803 -0.064 0.000 0.879 260 Q CB -0.090 28.586 28.738 -0.102 0.000 0.947 260 Q HN 0.648 nan 8.270 nan 0.000 0.462 261 E N 0.488 120.668 120.200 -0.034 0.000 2.150 261 E HA -0.123 4.227 4.350 0.000 0.000 0.193 261 E C 1.183 177.780 176.600 -0.005 0.000 0.985 261 E CA 0.575 56.959 56.400 -0.027 0.000 0.814 261 E CB 0.373 30.055 29.700 -0.030 0.000 0.752 261 E HN 0.088 nan 8.360 nan 0.000 0.466 262 R N -1.010 119.516 120.500 0.043 0.000 2.427 262 R HA 0.164 4.504 4.340 0.000 0.000 0.262 262 R C 0.914 177.233 176.300 0.032 0.000 0.943 262 R CA 0.660 56.812 56.100 0.088 0.000 1.081 262 R CB 0.842 31.256 30.300 0.191 0.000 1.166 262 R HN 0.273 nan 8.270 nan 0.000 0.534 263 G N 0.235 109.006 108.800 -0.048 0.000 2.157 263 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 263 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 263 G C -0.454 174.248 174.900 -0.331 0.000 0.982 263 G CA -0.153 44.815 45.100 -0.219 0.000 0.650 263 G HN 0.262 nan 8.290 nan 0.000 0.527 264 W N 0.613 121.859 121.300 -0.090 0.000 2.509 264 W HA 0.766 5.426 4.660 0.000 0.000 0.351 264 W C 0.577 177.016 176.519 -0.132 0.000 1.107 264 W CA -0.737 56.554 57.345 -0.090 0.000 1.264 264 W CB 0.919 30.323 29.460 -0.093 0.000 1.312 264 W HN 0.133 nan 8.180 nan 0.000 0.608 265 E N 0.395 120.691 120.200 0.160 0.000 2.410 265 E HA 0.459 4.809 4.350 0.000 0.000 0.269 265 E C -1.391 175.299 176.600 0.150 0.000 0.937 265 E CA -1.154 55.268 56.400 0.038 0.000 0.793 265 E CB 1.828 31.574 29.700 0.076 0.000 1.314 265 E HN 0.017 nan 8.360 nan 0.000 0.447 266 F N 0.959 121.014 119.950 0.174 0.000 2.371 266 F HA 0.331 4.858 4.527 0.000 0.000 0.329 266 F C 0.715 176.679 175.800 0.275 0.000 1.107 266 F CA -0.739 57.389 58.000 0.212 0.000 1.137 266 F CB 0.606 39.751 39.000 0.242 0.000 1.214 266 F HN 0.212 nan 8.300 nan 0.000 0.536 267 M N 2.522 122.406 119.600 0.472 0.000 2.184 267 M HA 0.128 4.608 4.480 0.000 0.000 0.351 267 M C -1.098 175.448 176.300 0.410 0.000 1.395 267 M CA 0.506 56.008 55.300 0.336 0.000 1.117 267 M CB 0.384 33.107 32.600 0.205 0.000 1.708 267 M HN 0.701 nan 8.290 nan 0.000 0.468 268 W N 5.352 126.707 121.300 0.091 0.000 3.363 268 W HA 0.472 5.132 4.660 0.000 0.000 0.306 268 W C -1.810 174.669 176.519 -0.068 0.000 1.253 268 W CA -0.529 56.784 57.345 -0.053 0.000 1.195 268 W CB 1.263 30.651 29.460 -0.119 0.000 1.366 268 W HN 0.722 nan 8.180 nan 0.000 0.551 269 N N 1.075 119.136 118.700 -1.066 0.000 2.591 269 N HA 0.228 4.968 4.740 0.000 0.000 0.263 269 N C -0.004 174.551 175.510 -1.591 0.000 1.308 269 N CA -0.363 52.086 53.050 -1.002 0.000 0.837 269 N CB 1.403 39.641 38.487 -0.415 0.000 1.548 269 N HN 0.584 nan 8.380 nan 0.000 0.493 270 E N -0.017 119.575 120.200 -1.013 0.000 2.268 270 E HA -0.200 4.150 4.350 0.000 0.000 0.195 270 E C 1.145 177.565 176.600 -0.301 0.000 0.995 270 E CA 0.889 56.934 56.400 -0.593 0.000 0.836 270 E CB -0.139 29.477 29.700 -0.140 0.000 0.763 270 E HN 0.735 nan 8.360 nan 0.000 0.491 271 R N 0.738 121.076 120.500 -0.271 0.000 2.223 271 R HA 0.144 4.484 4.340 0.000 0.000 0.198 271 R C 1.692 177.934 176.300 -0.097 0.000 0.984 271 R CA 0.493 56.538 56.100 -0.092 0.000 1.018 271 R CB -0.031 30.230 30.300 -0.064 0.000 0.945 271 R HN 0.199 nan 8.270 nan 0.000 0.479 272 L N 0.461 121.485 121.223 -0.333 0.000 2.858 272 L HA 0.377 4.717 4.340 0.000 0.000 0.251 272 L C 0.832 177.335 176.870 -0.611 0.000 1.149 272 L CA 0.118 54.696 54.840 -0.437 0.000 0.955 272 L CB 0.766 42.541 42.059 -0.475 0.000 1.289 272 L HN 0.518 nan 8.230 nan 0.000 0.542 273 G N 0.214 108.581 108.800 -0.722 0.000 2.547 273 G HA2 -0.346 3.614 3.960 0.000 0.000 0.271 273 G HA3 -0.346 3.614 3.960 0.000 0.000 0.271 273 G C -0.481 173.997 174.900 -0.704 0.000 1.209 273 G CA -0.202 44.443 45.100 -0.758 0.000 0.959 273 G HN 0.048 nan 8.290 nan 0.000 0.563 274 Y N 0.498 120.735 120.300 -0.105 0.000 2.442 274 Y HA 0.494 5.044 4.550 0.000 0.000 0.330 274 Y C 1.417 177.215 175.900 -0.170 0.000 1.129 274 Y CA -0.014 58.081 58.100 -0.009 0.000 1.365 274 Y CB 0.463 38.941 38.460 0.029 0.000 1.233 274 Y HN 0.439 nan 8.280 nan 0.000 0.529 275 I N 5.460 126.043 120.570 0.021 0.000 2.342 275 I HA 0.277 4.447 4.170 0.000 0.000 0.291 275 I C -0.305 175.799 176.117 -0.022 0.000 1.010 275 I CA -0.050 61.192 61.300 -0.097 0.000 1.308 275 I CB 0.497 38.437 38.000 -0.101 0.000 1.400 275 I HN 0.420 nan 8.210 nan 0.000 0.488 276 L N 3.910 125.121 121.223 -0.020 0.000 2.277 276 L HA 0.361 4.701 4.340 0.000 0.000 0.254 276 L C 1.325 178.244 176.870 0.081 0.000 1.044 276 L CA -0.532 54.308 54.840 -0.000 0.000 0.842 276 L CB 2.021 44.077 42.059 -0.005 0.000 1.422 276 L HN 0.580 nan 8.230 nan 0.000 0.422 277 T N -2.126 112.448 114.554 0.034 0.000 2.867 277 T HA -0.103 4.247 4.350 0.000 0.000 0.268 277 T C 0.567 175.357 174.700 0.151 0.000 1.057 277 T CA 0.558 62.695 62.100 0.062 0.000 1.136 277 T CB -0.058 68.804 68.868 -0.009 0.000 0.874 277 T HN 0.442 nan 8.240 nan 0.000 0.466 278 C N 2.533 121.923 119.300 0.150 0.000 2.295 278 C HA 0.618 5.078 4.460 0.000 0.000 0.331 278 C C -1.334 173.803 174.990 0.244 0.000 1.280 278 C CA -2.083 57.046 59.018 0.185 0.000 1.746 278 C CB 1.152 28.968 27.740 0.126 0.000 2.328 278 C HN 0.340 nan 8.230 nan 0.000 0.521 279 P HA -0.138 nan 4.420 nan 0.000 0.220 279 P C 1.501 179.002 177.300 0.335 0.000 1.144 279 P CA 1.789 65.124 63.100 0.392 0.000 0.800 279 P CB 0.057 32.034 31.700 0.461 0.000 0.772 280 S N -2.055 113.782 115.700 0.228 0.000 2.481 280 S HA -0.028 4.442 4.470 0.000 0.000 0.231 280 S C 1.489 176.222 174.600 0.222 0.000 0.996 280 S CA 0.691 58.998 58.200 0.177 0.000 0.942 280 S CB -0.821 62.416 63.200 0.062 0.000 0.768 280 S HN 0.089 nan 8.310 nan 0.000 0.520 281 N N 1.005 119.795 118.700 0.149 0.000 2.251 281 N HA 0.306 5.046 4.740 0.000 0.000 0.217 281 N C -0.401 175.109 175.510 -0.001 0.000 1.124 281 N CA -0.134 52.964 53.050 0.080 0.000 0.843 281 N CB -0.037 38.484 38.487 0.057 0.000 1.024 281 N HN 0.280 nan 8.380 nan 0.000 0.501 282 L N 0.011 121.195 121.223 -0.064 0.000 2.468 282 L HA 0.238 4.578 4.340 0.000 0.000 0.253 282 L C 1.926 178.564 176.870 -0.387 0.000 1.237 282 L CA 1.111 55.791 54.840 -0.266 0.000 0.823 282 L CB -0.652 41.175 42.059 -0.386 0.000 1.124 282 L HN 0.432 nan 8.230 nan 0.000 0.504 283 G N 0.188 108.651 108.800 -0.562 0.000 4.026 283 G HA2 -0.409 3.551 3.960 0.000 0.000 0.309 283 G HA3 -0.409 3.551 3.960 0.000 0.000 0.309 283 G C 0.831 175.472 174.900 -0.431 0.000 1.411 283 G CA 1.275 45.816 45.100 -0.931 0.000 1.037 283 G HN 0.941 nan 8.290 nan 0.000 0.687 284 T N -1.361 113.122 114.554 -0.119 0.000 2.990 284 T HA 0.458 4.808 4.350 0.000 0.000 0.249 284 T C 2.597 177.377 174.700 0.134 0.000 1.039 284 T CA 1.636 63.843 62.100 0.179 0.000 1.036 284 T CB 0.375 69.374 68.868 0.218 0.000 0.994 284 T HN 2.610 nan 8.240 nan 0.000 0.489 285 G N 1.689 110.514 108.800 0.043 0.000 2.233 285 G HA2 -0.253 3.707 3.960 0.000 0.000 0.270 285 G HA3 -0.253 3.707 3.960 0.000 0.000 0.270 285 G C -0.091 174.844 174.900 0.060 0.000 1.011 285 G CA 0.631 45.755 45.100 0.040 0.000 0.762 285 G HN 0.802 nan 8.290 nan 0.000 0.511 286 L N -0.081 121.185 121.223 0.070 0.000 2.292 286 L HA 0.731 5.071 4.340 0.000 0.000 0.284 286 L C 0.466 177.337 176.870 0.001 0.000 1.065 286 L CA -0.910 53.961 54.840 0.050 0.000 0.806 286 L CB 0.800 42.901 42.059 0.070 0.000 1.175 286 L HN 0.078 nan 8.230 nan 0.000 0.431 287 R N 4.732 125.214 120.500 -0.030 0.000 2.358 287 R HA 0.559 4.899 4.340 0.000 0.000 0.309 287 R C -1.278 174.973 176.300 -0.081 0.000 1.026 287 R CA -0.528 55.549 56.100 -0.038 0.000 0.909 287 R CB 1.618 31.907 30.300 -0.017 0.000 1.153 287 R HN 0.727 nan 8.270 nan 0.000 0.515 288 A N 1.986 124.752 122.820 -0.091 0.000 2.288 288 A HA 0.814 5.134 4.320 0.000 0.000 0.320 288 A C -0.149 177.405 177.584 -0.050 0.000 1.217 288 A CA -0.403 51.567 52.037 -0.111 0.000 0.840 288 A CB 1.522 20.423 19.000 -0.165 0.000 1.179 288 A HN 0.756 nan 8.150 nan 0.000 0.504 289 G N -0.144 108.639 108.800 -0.029 0.000 2.645 289 G HA2 0.745 4.705 3.960 0.000 0.000 0.292 289 G HA3 0.745 4.705 3.960 0.000 0.000 0.292 289 G C -0.943 173.966 174.900 0.015 0.000 1.415 289 G CA 0.151 45.252 45.100 0.002 0.000 0.785 289 G HN 1.883 nan 8.290 nan 0.000 0.483 290 V N -3.188 116.743 119.914 0.028 0.000 3.130 290 V HA 0.691 4.811 4.120 0.000 0.000 0.310 290 V C -0.973 175.223 176.094 0.169 0.000 1.158 290 V CA -1.157 61.167 62.300 0.040 0.000 1.029 290 V CB 1.722 33.510 31.823 -0.059 0.000 1.057 290 V HN 0.876 nan 8.190 nan 0.000 0.436 291 H N 1.791 120.883 119.070 0.035 0.000 2.541 291 H HA 0.692 5.248 4.556 0.000 0.000 0.316 291 H C -0.869 174.493 175.328 0.057 0.000 1.043 291 H CA -0.392 55.685 56.048 0.048 0.000 1.232 291 H CB 1.852 31.634 29.762 0.033 0.000 1.406 291 H HN 0.712 nan 8.280 nan 0.000 0.469 292 I N 3.163 123.844 120.570 0.185 0.000 2.689 292 I HA 0.241 4.411 4.170 0.000 0.000 0.299 292 I C -0.860 175.368 176.117 0.185 0.000 1.059 292 I CA -1.007 60.389 61.300 0.160 0.000 1.055 292 I CB 1.735 39.801 38.000 0.110 0.000 1.243 292 I HN 0.396 nan 8.210 nan 0.000 0.425 293 K N 7.129 127.639 120.400 0.183 0.000 2.263 293 K HA 0.461 4.781 4.320 0.000 0.000 0.282 293 K C -0.966 175.774 176.600 0.235 0.000 1.089 293 K CA -0.021 56.368 56.287 0.170 0.000 0.907 293 K CB 0.411 32.975 32.500 0.107 0.000 1.148 293 K HN 0.503 nan 8.250 nan 0.000 0.470 294 L N 6.800 128.149 121.223 0.210 0.000 2.678 294 L HA 0.225 4.565 4.340 0.000 0.000 0.250 294 L C -1.656 175.252 176.870 0.062 0.000 1.455 294 L CA -1.369 53.534 54.840 0.106 0.000 0.823 294 L CB 1.001 43.062 42.059 0.003 0.000 1.107 294 L HN 0.497 nan 8.230 nan 0.000 0.514 295 P HA -0.202 nan 4.420 nan 0.000 0.214 295 P C 1.544 178.832 177.300 -0.019 0.000 1.163 295 P CA 1.477 64.598 63.100 0.036 0.000 0.889 295 P CB 0.524 32.243 31.700 0.031 0.000 0.790 296 L N -1.432 119.771 121.223 -0.033 0.000 2.005 296 L HA -0.133 4.207 4.340 0.000 0.000 0.207 296 L C 2.846 179.634 176.870 -0.138 0.000 1.072 296 L CA 0.884 55.687 54.840 -0.061 0.000 0.744 296 L CB -1.395 40.641 42.059 -0.038 0.000 0.895 296 L HN -0.061 nan 8.230 nan 0.000 0.433 297 L N 0.408 121.504 121.223 -0.212 0.000 2.079 297 L HA -0.207 4.134 4.340 0.000 0.000 0.210 297 L C 2.773 179.219 176.870 -0.708 0.000 1.081 297 L CA 2.192 56.812 54.840 -0.368 0.000 0.752 297 L CB -0.679 41.159 42.059 -0.369 0.000 0.896 297 L HN 0.378 nan 8.230 nan 0.000 0.433 298 S N -1.493 113.737 115.700 -0.784 0.000 2.419 298 S HA -0.191 4.279 4.470 0.000 0.000 0.233 298 S C 1.893 176.330 174.600 -0.272 0.000 1.016 298 S CA 1.065 58.764 58.200 -0.836 0.000 0.974 298 S CB -0.541 62.484 63.200 -0.291 0.000 0.786 298 S HN 0.533 nan 8.310 nan 0.000 0.492 299 K N 1.122 121.427 120.400 -0.160 0.000 2.366 299 K HA 0.102 4.422 4.320 0.000 0.000 0.198 299 K C 0.482 177.060 176.600 -0.036 0.000 1.044 299 K CA 0.366 56.622 56.287 -0.052 0.000 0.973 299 K CB -0.060 32.421 32.500 -0.032 0.000 0.767 299 K HN 0.396 nan 8.250 nan 0.000 0.475 300 D N 0.298 120.656 120.400 -0.070 0.000 2.382 300 D HA -0.028 4.612 4.640 0.000 0.000 0.245 300 D C 0.763 177.090 176.300 0.046 0.000 1.120 300 D CA 0.227 54.218 54.000 -0.015 0.000 0.890 300 D CB 1.769 42.554 40.800 -0.025 0.000 1.201 300 D HN -0.108 nan 8.370 nan 0.000 0.433 301 S N 3.256 118.985 115.700 0.048 0.000 2.402 301 S HA -0.124 4.346 4.470 0.000 0.000 0.229 301 S C 1.640 176.289 174.600 0.081 0.000 1.021 301 S CA 1.003 59.239 58.200 0.061 0.000 0.974 301 S CB 0.075 63.299 63.200 0.040 0.000 0.800 301 S HN 0.486 nan 8.310 nan 0.000 0.484 302 R N -0.585 119.966 120.500 0.085 0.000 2.307 302 R HA 0.093 4.433 4.340 0.000 0.000 0.199 302 R C 1.650 178.033 176.300 0.139 0.000 1.000 302 R CA 0.508 56.661 56.100 0.088 0.000 1.023 302 R CB -0.363 29.981 30.300 0.073 0.000 0.908 302 R HN 0.405 nan 8.270 nan 0.000 0.473 303 F N 2.687 122.620 119.950 -0.028 0.000 2.063 303 F HA -0.151 4.376 4.527 0.000 0.000 0.298 303 F C -0.914 174.852 175.800 -0.058 0.000 1.109 303 F CA 1.193 59.161 58.000 -0.054 0.000 1.212 303 F CB -1.112 37.835 39.000 -0.088 0.000 0.973 303 F HN -0.061 nan 8.300 nan 0.000 0.480 304 P HA -0.183 nan 4.420 nan 0.000 0.218 304 P C 1.444 178.650 177.300 -0.157 0.000 1.148 304 P CA 1.923 64.901 63.100 -0.204 0.000 0.822 304 P CB -0.028 31.625 31.700 -0.079 0.000 0.784 305 K N -0.229 120.125 120.400 -0.077 0.000 2.167 305 K HA 0.030 4.350 4.320 0.000 0.000 0.203 305 K C 1.875 178.433 176.600 -0.069 0.000 1.052 305 K CA 0.943 57.196 56.287 -0.058 0.000 0.956 305 K CB -0.936 31.552 32.500 -0.019 0.000 0.735 305 K HN 0.030 nan 8.250 nan 0.000 0.451 306 I N 0.211 120.749 120.570 -0.053 0.000 2.252 306 I HA -0.248 3.922 4.170 0.000 0.000 0.245 306 I C 1.675 177.725 176.117 -0.111 0.000 1.102 306 I CA 0.572 61.852 61.300 -0.033 0.000 1.385 306 I CB -0.219 37.836 38.000 0.092 0.000 1.064 306 I HN 0.113 nan 8.210 nan 0.000 0.414 307 L N 0.733 121.820 121.223 -0.225 0.000 2.017 307 L HA -0.236 4.104 4.340 0.000 0.000 0.208 307 L C 2.520 179.288 176.870 -0.171 0.000 1.073 307 L CA 1.807 56.489 54.840 -0.262 0.000 0.745 307 L CB -1.059 40.729 42.059 -0.451 0.000 0.894 307 L HN 0.285 nan 8.230 nan 0.000 0.432 308 E N -0.633 119.475 120.200 -0.153 0.000 2.058 308 E HA -0.273 4.077 4.350 0.000 0.000 0.194 308 E C 1.828 178.377 176.600 -0.085 0.000 0.997 308 E CA 1.582 57.919 56.400 -0.105 0.000 0.801 308 E CB 0.040 29.688 29.700 -0.087 0.000 0.746 308 E HN 0.442 nan 8.360 nan 0.000 0.450 309 N N 0.095 118.742 118.700 -0.089 0.000 2.309 309 N HA -0.088 4.652 4.740 0.000 0.000 0.182 309 N C 1.459 176.909 175.510 -0.099 0.000 1.018 309 N CA 0.721 53.719 53.050 -0.086 0.000 0.876 309 N CB -0.005 38.427 38.487 -0.093 0.000 0.972 309 N HN 0.234 nan 8.380 nan 0.000 0.434 310 L N 0.304 121.459 121.223 -0.112 0.000 2.591 310 L HA 0.221 4.561 4.340 0.000 0.000 0.228 310 L C -0.023 176.802 176.870 -0.074 0.000 1.133 310 L CA 0.002 54.778 54.840 -0.107 0.000 0.880 310 L CB 0.017 42.010 42.059 -0.110 0.000 1.033 310 L HN 0.088 nan 8.230 nan 0.000 0.450 311 R N 0.372 120.830 120.500 -0.070 0.000 3.332 311 R HA -0.146 4.194 4.340 0.000 0.000 0.263 311 R C -0.742 175.526 176.300 -0.053 0.000 1.053 311 R CA 0.519 56.588 56.100 -0.052 0.000 0.705 311 R CB -2.471 27.808 30.300 -0.033 0.000 1.166 311 R HN 0.327 nan 8.270 nan 0.000 0.427 312 L N 0.468 121.646 121.223 -0.075 0.000 2.341 312 L HA 0.468 4.808 4.340 0.000 0.000 0.267 312 L C 0.540 177.353 176.870 -0.094 0.000 1.009 312 L CA -0.910 53.885 54.840 -0.075 0.000 0.819 312 L CB 2.137 44.146 42.059 -0.084 0.000 1.323 312 L HN 0.185 nan 8.230 nan 0.000 0.425 313 Q N 1.651 121.408 119.800 -0.071 0.000 2.413 313 Q HA 0.654 4.995 4.340 0.000 0.000 0.276 313 Q C -1.655 174.314 176.000 -0.052 0.000 1.099 313 Q CA -1.076 54.685 55.803 -0.070 0.000 0.814 313 Q CB 2.944 31.662 28.738 -0.033 0.000 1.379 313 Q HN 0.599 nan 8.270 nan 0.000 0.436 314 K N 0.856 121.225 120.400 -0.051 0.000 2.340 314 K HA 0.797 5.117 4.320 0.000 0.000 0.244 314 K C -0.896 175.762 176.600 0.096 0.000 0.973 314 K CA -0.956 55.345 56.287 0.024 0.000 0.828 314 K CB 2.457 34.930 32.500 -0.046 0.000 1.226 314 K HN 0.938 nan 8.250 nan 0.000 0.437 315 R N -0.483 120.119 120.500 0.170 0.000 2.762 315 R HA 0.489 4.829 4.340 0.000 0.000 0.271 315 R C -0.812 175.579 176.300 0.152 0.000 1.038 315 R CA -1.151 55.036 56.100 0.145 0.000 0.906 315 R CB 0.640 30.996 30.300 0.094 0.000 1.259 315 R HN 0.700 nan 8.270 nan 0.000 0.457 316 G N 0.032 108.876 108.800 0.074 0.000 2.467 316 G HA2 0.340 4.300 3.960 0.000 0.000 0.257 316 G HA3 0.340 4.300 3.960 0.000 0.000 0.257 316 G C 0.034 174.895 174.900 -0.065 0.000 1.227 316 G CA -0.281 44.809 45.100 -0.017 0.000 0.835 316 G HN 0.568 nan 8.290 nan 0.000 0.556 317 T N 1.689 116.132 114.554 -0.185 0.000 2.824 317 T HA 0.223 4.573 4.350 0.000 0.000 0.238 317 T C 2.274 176.889 174.700 -0.143 0.000 1.067 317 T CA 1.303 63.232 62.100 -0.285 0.000 1.286 317 T CB -1.042 67.535 68.868 -0.485 0.000 0.980 317 T HN 1.204 nan 8.240 nan 0.000 0.414 318 G N 0.853 109.566 108.800 -0.146 0.000 2.668 318 G HA2 -0.243 3.717 3.960 0.000 0.000 0.429 318 G HA3 -0.243 3.717 3.960 0.000 0.000 0.429 318 G C 1.058 175.925 174.900 -0.055 0.000 1.182 318 G CA 1.205 46.251 45.100 -0.089 0.000 0.911 318 G HN 0.895 nan 8.290 nan 0.000 0.631 319 G N -2.084 106.699 108.800 -0.029 0.000 2.599 319 G HA2 0.530 4.490 3.960 0.000 0.000 0.196 319 G HA3 0.530 4.490 3.960 0.000 0.000 0.196 319 G C 1.068 175.978 174.900 0.016 0.000 1.148 319 G CA 1.454 46.553 45.100 -0.003 0.000 0.809 319 G HN 1.619 nan 8.290 nan 0.000 0.764 320 V N -1.079 118.838 119.914 0.005 0.000 5.271 320 V HA 0.485 4.605 4.120 0.000 0.000 0.171 320 V C 0.730 176.834 176.094 0.016 0.000 1.167 320 V CA 0.960 63.267 62.300 0.012 0.000 1.392 320 V CB 0.537 32.359 31.823 -0.001 0.000 2.159 320 V HN 0.191 nan 8.190 nan 0.000 0.354 321 D N -1.113 119.291 120.400 0.006 0.000 2.619 321 D HA 0.056 4.696 4.640 0.000 0.000 0.300 321 D C 0.977 177.281 176.300 0.006 0.000 1.502 321 D CA 0.934 54.942 54.000 0.013 0.000 0.865 321 D CB 0.099 40.909 40.800 0.018 0.000 1.343 321 D HN 0.697 nan 8.370 nan 0.000 0.447 322 T N -3.125 111.426 114.554 -0.006 0.000 3.010 322 T HA 0.533 4.883 4.350 0.000 0.000 0.253 322 T C 0.880 175.576 174.700 -0.006 0.000 0.939 322 T CA 0.521 62.616 62.100 -0.008 0.000 0.910 322 T CB 0.783 69.633 68.868 -0.029 0.000 1.226 322 T HN 0.273 nan 8.240 nan 0.000 0.508 323 A N 1.058 123.867 122.820 -0.020 0.000 2.282 323 A HA 0.905 5.225 4.320 0.000 0.000 0.319 323 A C -0.057 177.493 177.584 -0.055 0.000 1.121 323 A CA -0.509 51.510 52.037 -0.030 0.000 0.836 323 A CB 0.802 19.779 19.000 -0.039 0.000 1.146 323 A HN 0.876 nan 8.150 nan 0.000 0.494 324 A N 0.838 123.615 122.820 -0.072 0.000 2.285 324 A HA 0.529 4.849 4.320 0.000 0.000 0.310 324 A C 0.984 178.463 177.584 -0.175 0.000 1.266 324 A CA 0.156 52.089 52.037 -0.173 0.000 0.832 324 A CB -0.009 18.908 19.000 -0.138 0.000 1.163 324 A HN 1.295 nan 8.150 nan 0.000 0.499 325 T N -0.095 114.337 114.554 -0.204 0.000 2.777 325 T HA 0.299 4.649 4.350 0.000 0.000 0.266 325 T C 0.998 175.608 174.700 -0.150 0.000 1.040 325 T CA 1.024 63.032 62.100 -0.153 0.000 1.141 325 T CB -0.015 68.770 68.868 -0.139 0.000 0.868 325 T HN 1.889 nan 8.240 nan 0.000 0.444 326 G N -0.945 107.728 108.800 -0.212 0.000 3.391 326 G HA2 0.488 4.448 3.960 0.000 0.000 0.257 326 G HA3 0.488 4.448 3.960 0.000 0.000 0.257 326 G C 0.600 175.399 174.900 -0.169 0.000 3.853 326 G CA -0.088 44.920 45.100 -0.155 0.000 0.453 326 G HN 1.074 nan 8.290 nan 0.000 0.287 327 G N -0.661 108.019 108.800 -0.201 0.000 2.189 327 G HA2 -0.142 3.818 3.960 0.000 0.000 0.267 327 G HA3 -0.142 3.818 3.960 0.000 0.000 0.267 327 G C 0.482 175.301 174.900 -0.135 0.000 0.975 327 G CA 0.751 45.813 45.100 -0.063 0.000 0.644 327 G HN 1.610 nan 8.290 nan 0.000 0.537 328 V N 1.059 120.727 119.914 -0.409 0.000 2.370 328 V HA 0.767 4.887 4.120 0.000 0.000 0.279 328 V C -0.056 175.687 176.094 -0.585 0.000 1.029 328 V CA -0.520 61.597 62.300 -0.306 0.000 0.870 328 V CB 0.897 32.580 31.823 -0.234 0.000 0.984 328 V HN 0.222 nan 8.190 nan 0.000 0.451 329 F N 1.713 121.642 119.950 -0.035 0.000 2.631 329 F HA 0.524 5.051 4.527 0.000 0.000 0.328 329 F C 0.089 175.881 175.800 -0.013 0.000 1.067 329 F CA -1.047 56.944 58.000 -0.016 0.000 0.969 329 F CB 1.493 40.541 39.000 0.080 0.000 1.332 329 F HN 0.346 nan 8.300 nan 0.000 0.490 330 D N 2.218 122.762 120.400 0.239 0.000 2.427 330 D HA 0.301 4.941 4.640 0.000 0.000 0.226 330 D C -1.125 175.290 176.300 0.191 0.000 1.076 330 D CA -0.095 54.051 54.000 0.244 0.000 0.849 330 D CB 0.585 41.509 40.800 0.208 0.000 1.052 330 D HN 0.201 nan 8.370 nan 0.000 0.515 331 I N 2.904 123.564 120.570 0.150 0.000 2.377 331 I HA 0.319 4.490 4.170 0.000 0.000 0.293 331 I C 0.543 176.679 176.117 0.033 0.000 0.987 331 I CA -0.531 60.809 61.300 0.066 0.000 1.185 331 I CB 1.038 39.059 38.000 0.035 0.000 1.341 331 I HN 0.381 nan 8.210 nan 0.000 0.455 332 S N 5.160 120.867 115.700 0.011 0.000 2.625 332 S HA 0.499 4.970 4.470 0.000 0.000 0.271 332 S C -0.802 173.788 174.600 -0.017 0.000 1.161 332 S CA -1.104 57.095 58.200 -0.002 0.000 0.820 332 S CB 2.006 65.211 63.200 0.008 0.000 1.137 332 S HN 0.621 nan 8.310 nan 0.000 0.470 333 N N 0.922 119.608 118.700 -0.022 0.000 2.479 333 N HA 0.047 4.787 4.740 0.000 0.000 0.257 333 N C 0.470 175.972 175.510 -0.013 0.000 1.232 333 N CA -0.672 52.365 53.050 -0.023 0.000 0.920 333 N CB 0.608 39.078 38.487 -0.028 0.000 1.105 333 N HN 0.586 nan 8.380 nan 0.000 0.444 334 L N 0.341 121.556 121.223 -0.014 0.000 2.145 334 L HA 0.120 4.460 4.340 0.000 0.000 0.201 334 L C 0.037 176.914 176.870 0.011 0.000 1.075 334 L CA 1.211 56.046 54.840 -0.008 0.000 0.773 334 L CB -0.531 41.516 42.059 -0.020 0.000 0.936 334 L HN 0.562 nan 8.230 nan 0.000 0.451 335 D N -0.207 120.204 120.400 0.019 0.000 2.344 335 D HA 0.116 4.756 4.640 0.000 0.000 0.244 335 D C 0.573 176.906 176.300 0.056 0.000 1.134 335 D CA 0.067 54.095 54.000 0.048 0.000 0.930 335 D CB 2.063 42.886 40.800 0.039 0.000 1.175 335 D HN 0.033 nan 8.370 nan 0.000 0.437 336 R N -0.268 120.284 120.500 0.087 0.000 2.769 336 R HA 0.296 4.636 4.340 0.000 0.000 0.191 336 R C -0.313 175.951 176.300 -0.059 0.000 0.881 336 R CA -0.113 56.018 56.100 0.051 0.000 1.133 336 R CB 0.761 31.129 30.300 0.113 0.000 1.607 336 R HN 0.325 nan 8.270 nan 0.000 0.613 337 L N 0.012 121.139 121.223 -0.160 0.000 2.346 337 L HA 0.481 4.821 4.340 0.000 0.000 0.276 337 L C -0.096 176.614 176.870 -0.267 0.000 1.006 337 L CA 0.315 54.889 54.840 -0.443 0.000 0.817 337 L CB 1.972 43.435 42.059 -0.992 0.000 1.272 337 L HN 0.564 nan 8.230 nan 0.000 0.421 338 G N 3.036 111.820 108.800 -0.027 0.000 2.176 338 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 338 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 338 G C -0.046 174.899 174.900 0.075 0.000 0.986 338 G CA -0.146 45.007 45.100 0.088 0.000 0.643 338 G HN 0.521 nan 8.290 nan 0.000 0.522 339 K N 0.651 121.091 120.400 0.066 0.000 2.498 339 K HA 0.582 4.902 4.320 0.000 0.000 0.254 339 K C 0.352 176.957 176.600 0.008 0.000 0.933 339 K CA -0.092 56.197 56.287 0.004 0.000 0.806 339 K CB 2.126 34.635 32.500 0.015 0.000 1.301 339 K HN 0.419 nan 8.250 nan 0.000 0.432 340 S N 0.851 116.515 115.700 -0.061 0.000 2.600 340 S HA 0.022 4.492 4.470 0.000 0.000 0.265 340 S C 1.120 175.764 174.600 0.073 0.000 1.325 340 S CA -0.270 57.917 58.200 -0.022 0.000 1.002 340 S CB 0.719 63.886 63.200 -0.055 0.000 0.921 340 S HN 0.679 nan 8.310 nan 0.000 0.554 341 E N 0.892 121.191 120.200 0.165 0.000 2.150 341 E HA -0.089 4.261 4.350 0.000 0.000 0.193 341 E C 2.010 178.659 176.600 0.081 0.000 0.985 341 E CA 0.850 57.362 56.400 0.186 0.000 0.814 341 E CB -1.085 28.850 29.700 0.392 0.000 0.752 341 E HN 0.463 nan 8.360 nan 0.000 0.466 342 V N 2.067 122.068 119.914 0.145 0.000 2.358 342 V HA -0.236 3.884 4.120 0.000 0.000 0.246 342 V C 2.270 178.337 176.094 -0.046 0.000 1.047 342 V CA 2.103 64.446 62.300 0.071 0.000 1.035 342 V CB -0.543 31.360 31.823 0.134 0.000 0.658 342 V HN 0.233 nan 8.190 nan 0.000 0.452 343 E N -0.054 120.131 120.200 -0.026 0.000 2.110 343 E HA -0.184 4.166 4.350 0.000 0.000 0.193 343 E C 2.210 178.777 176.600 -0.056 0.000 0.988 343 E CA 1.161 57.537 56.400 -0.039 0.000 0.804 343 E CB -0.167 29.512 29.700 -0.035 0.000 0.745 343 E HN 0.513 nan 8.360 nan 0.000 0.458 344 L N 0.333 121.518 121.223 -0.064 0.000 2.072 344 L HA -0.137 4.203 4.340 0.000 0.000 0.205 344 L C 2.448 179.235 176.870 -0.137 0.000 1.079 344 L CA 0.584 55.379 54.840 -0.076 0.000 0.752 344 L CB -0.293 41.736 42.059 -0.049 0.000 0.906 344 L HN 0.036 nan 8.230 nan 0.000 0.436 345 V N -0.411 119.345 119.914 -0.262 0.000 2.358 345 V HA -0.290 3.830 4.120 0.000 0.000 0.246 345 V C 2.460 178.434 176.094 -0.199 0.000 1.047 345 V CA 1.739 63.823 62.300 -0.359 0.000 1.035 345 V CB -0.425 30.891 31.823 -0.846 0.000 0.658 345 V HN 0.425 nan 8.190 nan 0.000 0.452 346 Q N 0.205 119.909 119.800 -0.159 0.000 2.096 346 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 346 Q C 2.079 178.063 176.000 -0.027 0.000 0.982 346 Q CA 2.019 57.779 55.803 -0.072 0.000 0.850 346 Q CB -0.614 28.097 28.738 -0.046 0.000 0.901 346 Q HN 0.653 nan 8.270 nan 0.000 0.422 347 L N -0.888 120.314 121.223 -0.036 0.000 2.083 347 L HA -0.124 4.217 4.340 0.000 0.000 0.209 347 L C 1.874 178.744 176.870 0.001 0.000 1.083 347 L CA 0.993 55.823 54.840 -0.016 0.000 0.752 347 L CB -0.151 41.893 42.059 -0.025 0.000 0.899 347 L HN 0.142 nan 8.230 nan 0.000 0.433 348 V N 0.240 120.152 119.914 -0.004 0.000 2.379 348 V HA -0.279 3.841 4.120 0.000 0.000 0.245 348 V C 2.392 178.564 176.094 0.131 0.000 1.044 348 V CA 1.938 64.256 62.300 0.031 0.000 1.036 348 V CB -0.241 31.589 31.823 0.011 0.000 0.664 348 V HN 0.386 nan 8.190 nan 0.000 0.453 349 I N 0.196 120.869 120.570 0.171 0.000 2.163 349 I HA -0.251 3.919 4.170 0.000 0.000 0.243 349 I C 2.296 178.570 176.117 0.262 0.000 1.085 349 I CA 1.727 63.215 61.300 0.314 0.000 1.347 349 I CB -0.461 37.592 38.000 0.088 0.000 1.044 349 I HN 0.338 nan 8.210 nan 0.000 0.408 350 D N 0.797 121.277 120.400 0.134 0.000 2.117 350 D HA -0.125 4.515 4.640 0.000 0.000 0.197 350 D C 2.168 178.542 176.300 0.123 0.000 0.987 350 D CA 1.590 55.660 54.000 0.116 0.000 0.829 350 D CB -0.614 40.223 40.800 0.061 0.000 0.961 350 D HN 0.398 nan 8.370 nan 0.000 0.460 351 G N 0.667 109.514 108.800 0.079 0.000 2.418 351 G HA2 -0.192 3.769 3.960 0.000 0.000 0.217 351 G HA3 -0.192 3.769 3.960 0.000 0.000 0.217 351 G C 1.859 176.809 174.900 0.083 0.000 1.158 351 G CA 0.624 45.759 45.100 0.059 0.000 0.771 351 G HN 0.232 nan 8.290 nan 0.000 0.545 352 V N 1.366 121.301 119.914 0.035 0.000 2.427 352 V HA -0.157 3.963 4.120 0.000 0.000 0.248 352 V C 2.643 178.723 176.094 -0.023 0.000 1.051 352 V CA 1.689 63.932 62.300 -0.094 0.000 1.048 352 V CB -0.415 31.135 31.823 -0.454 0.000 0.666 352 V HN 0.297 nan 8.190 nan 0.000 0.456 353 N N -0.543 118.238 118.700 0.134 0.000 2.166 353 N HA -0.200 4.540 4.740 0.000 0.000 0.186 353 N C 1.737 177.298 175.510 0.085 0.000 1.019 353 N CA 1.594 54.734 53.050 0.150 0.000 0.856 353 N CB -0.417 38.195 38.487 0.209 0.000 0.993 353 N HN 0.646 nan 8.380 nan 0.000 0.426 354 Y N 0.793 121.098 120.300 0.008 0.000 2.293 354 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 354 Y C 1.904 177.785 175.900 -0.031 0.000 1.137 354 Y CA 0.836 58.931 58.100 -0.008 0.000 1.202 354 Y CB -0.078 38.382 38.460 0.000 0.000 0.990 354 Y HN -0.080 nan 8.280 nan 0.000 0.537 355 L N 0.159 121.435 121.223 0.088 0.000 2.027 355 L HA -0.199 4.141 4.340 0.000 0.000 0.206 355 L C 2.326 179.107 176.870 -0.148 0.000 1.074 355 L CA 1.578 56.427 54.840 0.015 0.000 0.745 355 L CB -1.086 41.002 42.059 0.049 0.000 0.898 355 L HN 0.280 nan 8.230 nan 0.000 0.433 356 I N -0.604 119.851 120.570 -0.191 0.000 2.264 356 I HA -0.340 3.831 4.170 0.000 0.000 0.248 356 I C 2.037 177.936 176.117 -0.364 0.000 1.111 356 I CA 1.431 62.510 61.300 -0.369 0.000 1.382 356 I CB -0.288 37.546 38.000 -0.277 0.000 1.060 356 I HN 0.296 nan 8.210 nan 0.000 0.418 357 D N 0.090 120.325 120.400 -0.274 0.000 2.097 357 D HA -0.174 4.466 4.640 0.000 0.000 0.195 357 D C 2.257 178.377 176.300 -0.301 0.000 0.989 357 D CA 1.315 55.145 54.000 -0.282 0.000 0.827 357 D CB -0.002 40.592 40.800 -0.344 0.000 0.966 357 D HN 0.332 nan 8.370 nan 0.000 0.456 358 C N 0.152 119.242 119.300 -0.350 0.000 2.429 358 C HA -0.083 4.377 4.460 0.000 0.000 0.277 358 C C 2.518 177.401 174.990 -0.178 0.000 1.262 358 C CA 0.618 59.483 59.018 -0.254 0.000 1.733 358 C CB -0.823 26.803 27.740 -0.190 0.000 2.010 358 C HN 0.403 nan 8.230 nan 0.000 0.483 359 E N 0.956 121.033 120.200 -0.205 0.000 2.051 359 E HA -0.150 4.200 4.350 0.000 0.000 0.192 359 E C 2.397 178.917 176.600 -0.134 0.000 0.991 359 E CA 1.311 57.608 56.400 -0.172 0.000 0.799 359 E CB -0.289 29.272 29.700 -0.231 0.000 0.748 359 E HN 0.408 nan 8.360 nan 0.000 0.449 360 R N -0.086 120.298 120.500 -0.193 0.000 2.127 360 R HA -0.097 4.243 4.340 0.000 0.000 0.238 360 R C 2.468 178.737 176.300 -0.051 0.000 1.134 360 R CA 1.569 57.620 56.100 -0.081 0.000 0.975 360 R CB -0.149 30.095 30.300 -0.092 0.000 0.865 360 R HN 0.184 nan 8.270 nan 0.000 0.447 361 R N 0.286 120.735 120.500 -0.085 0.000 2.062 361 R HA -0.040 4.301 4.340 0.000 0.000 0.231 361 R C 2.401 178.675 176.300 -0.044 0.000 1.136 361 R CA 1.055 57.117 56.100 -0.063 0.000 0.948 361 R CB -0.448 29.800 30.300 -0.085 0.000 0.845 361 R HN 0.180 nan 8.270 nan 0.000 0.430 362 L N 0.970 122.162 121.223 -0.051 0.000 2.263 362 L HA -0.202 4.138 4.340 0.000 0.000 0.216 362 L C 2.119 178.979 176.870 -0.017 0.000 1.111 362 L CA 1.293 56.112 54.840 -0.035 0.000 0.773 362 L CB -0.402 41.630 42.059 -0.045 0.000 0.906 362 L HN 0.309 nan 8.230 nan 0.000 0.439 363 E N 0.044 120.240 120.200 -0.007 0.000 2.204 363 E HA -0.123 4.227 4.350 0.000 0.000 0.194 363 E C 1.339 177.944 176.600 0.008 0.000 0.989 363 E CA 0.630 57.038 56.400 0.014 0.000 0.824 363 E CB 0.219 29.945 29.700 0.044 0.000 0.756 363 E HN 0.420 nan 8.360 nan 0.000 0.477 364 R N -0.567 119.933 120.500 0.000 0.000 2.694 364 R HA 0.172 4.513 4.340 0.000 0.000 0.334 364 R C 0.845 177.142 176.300 -0.005 0.000 1.143 364 R CA 0.412 56.511 56.100 -0.001 0.000 1.073 364 R CB 0.769 31.067 30.300 -0.002 0.000 1.366 364 R HN 0.179 nan 8.270 nan 0.000 0.577 365 G N 1.278 110.074 108.800 -0.006 0.000 2.249 365 G HA2 -0.399 3.561 3.960 0.000 0.000 0.269 365 G HA3 -0.399 3.561 3.960 0.000 0.000 0.269 365 G C 0.428 175.322 174.900 -0.010 0.000 0.979 365 G CA 0.707 45.803 45.100 -0.007 0.000 0.644 365 G HN 0.437 nan 8.290 nan 0.000 0.546 366 Q N -0.104 119.688 119.800 -0.013 0.000 2.793 366 Q HA 0.387 4.727 4.340 0.000 0.000 0.220 366 Q C -0.052 175.938 176.000 -0.017 0.000 1.123 366 Q CA 0.548 56.342 55.803 -0.015 0.000 1.073 366 Q CB 0.284 29.010 28.738 -0.020 0.000 1.315 366 Q HN 0.357 nan 8.270 nan 0.000 0.619 367 D N -0.345 120.047 120.400 -0.014 0.000 2.269 367 D HA 0.441 5.081 4.640 0.000 0.000 0.244 367 D C -0.994 175.297 176.300 -0.014 0.000 0.992 367 D CA -0.641 53.353 54.000 -0.010 0.000 0.894 367 D CB 0.949 41.748 40.800 -0.001 0.000 1.248 367 D HN 0.458 nan 8.370 nan 0.000 0.468 368 I N -1.269 119.297 120.570 -0.007 0.000 2.793 368 I HA 0.634 4.805 4.170 0.000 0.000 0.313 368 I C -0.440 175.700 176.117 0.038 0.000 0.998 368 I CA -0.924 60.375 61.300 -0.002 0.000 1.140 368 I CB 1.663 39.659 38.000 -0.007 0.000 1.327 368 I HN 0.064 nan 8.210 nan 0.000 0.491 369 R N 3.984 124.531 120.500 0.078 0.000 2.637 369 R HA 0.562 4.902 4.340 0.000 0.000 0.291 369 R C -0.887 175.515 176.300 0.170 0.000 0.963 369 R CA -1.078 55.089 56.100 0.112 0.000 0.901 369 R CB 2.236 32.607 30.300 0.119 0.000 1.160 369 R HN 0.558 nan 8.270 nan 0.000 0.457 370 I N 4.877 125.508 120.570 0.102 0.000 2.517 370 I HA 0.095 4.265 4.170 0.000 0.000 0.285 370 I C -1.428 174.708 176.117 0.031 0.000 1.106 370 I CA -1.778 59.566 61.300 0.073 0.000 1.402 370 I CB 0.209 38.227 38.000 0.031 0.000 1.399 370 I HN 0.305 nan 8.210 nan 0.000 0.535 371 P HA 0.019 nan 4.420 nan 0.000 0.272 371 P C -0.031 177.172 177.300 -0.162 0.000 1.230 371 P CA -0.232 62.710 63.100 -0.263 0.000 0.788 371 P CB 0.709 31.936 31.700 -0.789 0.000 0.949 372 T N 2.753 117.224 114.554 -0.138 0.000 2.851 372 T HA 0.233 4.583 4.350 0.000 0.000 0.298 372 T C -1.968 172.674 174.700 -0.096 0.000 0.977 372 T CA -1.533 60.517 62.100 -0.083 0.000 1.126 372 T CB -0.493 68.344 68.868 -0.052 0.000 0.916 372 T HN 0.327 nan 8.240 nan 0.000 0.529 373 P HA 0.100 nan 4.420 nan 0.000 0.265 373 P C 0.101 177.375 177.300 -0.043 0.000 1.193 373 P CA -0.370 62.694 63.100 -0.059 0.000 0.765 373 P CB 0.375 32.052 31.700 -0.039 0.000 0.823 374 V N 3.545 123.433 119.914 -0.042 0.000 2.811 374 V HA 0.453 4.573 4.120 0.000 0.000 0.302 374 V C 0.274 176.372 176.094 0.006 0.000 1.063 374 V CA -0.058 62.230 62.300 -0.019 0.000 1.088 374 V CB -0.060 31.750 31.823 -0.022 0.000 0.982 374 V HN 0.572 nan 8.190 nan 0.000 0.485 375 I N 0.363 120.952 120.570 0.033 0.000 3.195 375 I HA 0.527 4.698 4.170 0.000 0.000 0.313 375 I C -0.227 175.968 176.117 0.129 0.000 1.237 375 I CA -1.120 60.220 61.300 0.066 0.000 0.963 375 I CB 1.705 39.743 38.000 0.063 0.000 1.278 375 I HN 1.173 nan 8.210 nan 0.000 0.460 376 H N 3.145 122.227 119.070 0.021 0.000 2.528 376 H HA -0.165 4.391 4.556 0.000 0.000 0.265 376 H C -0.866 174.483 175.328 0.036 0.000 0.713 376 H CA 1.520 57.586 56.048 0.030 0.000 0.861 376 H CB -0.004 29.774 29.762 0.026 0.000 1.422 376 H HN 1.004 nan 8.280 nan 0.000 0.257 377 T N 2.572 116.859 114.554 -0.445 0.000 3.748 377 T HA 0.294 4.644 4.350 0.000 0.000 0.281 377 T C 1.018 175.522 174.700 -0.326 0.000 0.977 377 T CA -0.410 61.502 62.100 -0.314 0.000 1.056 377 T CB 0.114 68.922 68.868 -0.100 0.000 1.138 377 T HN 0.564 nan 8.240 nan 0.000 0.498 378 K N 1.138 121.152 120.400 -0.642 0.000 2.432 378 K HA 0.095 4.415 4.320 0.000 0.000 0.196 378 K C 0.494 177.104 176.600 0.017 0.000 1.038 378 K CA 0.239 56.386 56.287 -0.233 0.000 0.986 378 K CB -0.168 32.239 32.500 -0.155 0.000 0.782 378 K HN 0.802 nan 8.250 nan 0.000 0.485 379 H N 0.000 119.003 119.070 -0.112 0.000 2.539 379 H HA 0.000 4.556 4.556 0.000 0.000 0.296 379 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 379 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 379 H HN 0.000 nan 8.280 nan 0.000 0.496