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 4cts_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSTNLKDIL ADLIPKEQAR IKTFRQQHGN TVVGQITVDM MYGGMRGMKG DATA SEQUENCE LVYETSVLDP DEGIRFRGYS IPECQKMLPK AKGGEEPLPE GLFWLLVTGQ DATA SEQUENCE IPTEEQVSWL SKEWAKRAAL PSHVVTMLDN FPTNLHPMSQ LSAAITALNS DATA SEQUENCE ESNFARAYAE GIHRTKYWEL IYEDCMDLIA KLPCVAAKIY RNLYREGSSI DATA SEQUENCE GAIDSKLDWS HNFTNMLGYT DAQFTELMRL YLTIHSDHEG GNVSAHTSHL DATA SEQUENCE VGSALSDPYL SFAAAMNGLA GPLHGLANQE VLVWLTQLQK EVGKDVSDEK DATA SEQUENCE LRDYIWNTLN SGRVVPGYGH AVLRKTDPRY TCQREFALKH LPHDPMFKLV DATA SEQUENCE AQLYKIVPNV LLEQGKAKNP WPNVDAHSGV LLQYYGMTEM NYYTVLFGVS DATA SEQUENCE RALGVLAQLI WSRALGFPLE RPKSMSTDGL IKLVDSK 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 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 S N -1.256 114.436 115.700 -0.014 0.000 3.327 2 S HA 0.168 4.645 4.470 0.012 0.000 0.844 2 S C 0.038 174.619 174.600 -0.031 0.000 1.110 2 S CA 0.912 59.101 58.200 -0.019 0.000 1.105 2 S CB -1.167 62.019 63.200 -0.024 0.000 0.752 2 S HN 2.585 nan 8.310 nan 0.000 0.279 3 S N 0.882 116.560 115.700 -0.035 0.000 2.795 3 S HA 0.854 5.331 4.470 0.012 0.000 0.308 3 S C -0.226 174.294 174.600 -0.135 0.000 1.098 3 S CA 0.151 58.319 58.200 -0.054 0.000 0.934 3 S CB 1.519 64.716 63.200 -0.004 0.000 1.300 3 S HN 1.102 nan 8.310 nan 0.000 0.566 4 T N 2.328 116.759 114.554 -0.205 0.000 2.913 4 T HA 0.442 4.799 4.350 0.012 0.000 0.297 4 T C -0.445 173.565 174.700 -1.149 0.000 1.029 4 T CA -0.182 61.604 62.100 -0.524 0.000 1.104 4 T CB 0.031 68.641 68.868 -0.430 0.000 0.964 4 T HN 0.623 nan 8.240 nan 0.000 0.532 5 N N 1.257 119.207 118.700 -1.251 0.000 4.460 5 N HA 0.027 4.774 4.740 0.012 0.000 0.170 5 N C 0.435 175.590 175.510 -0.591 0.000 1.275 5 N CA -0.243 52.066 53.050 -1.235 0.000 0.913 5 N CB 0.178 38.393 38.487 -0.452 0.000 1.679 5 N HN 0.444 nan 8.380 nan 0.000 0.864 6 L N 3.266 124.221 121.223 -0.446 0.000 2.171 6 L HA -0.241 4.107 4.340 0.012 0.000 0.216 6 L C 2.020 178.804 176.870 -0.143 0.000 1.084 6 L CA 2.025 56.833 54.840 -0.053 0.000 0.771 6 L CB -0.224 41.942 42.059 0.179 0.000 0.890 6 L HN 0.590 nan 8.230 nan 0.000 0.437 7 K N -0.679 119.579 120.400 -0.237 0.000 2.001 7 K HA -0.229 4.098 4.320 0.012 0.000 0.214 7 K C 1.765 178.266 176.600 -0.165 0.000 1.050 7 K CA 2.000 58.081 56.287 -0.344 0.000 0.934 7 K CB -0.304 31.979 32.500 -0.363 0.000 0.718 7 K HN 0.416 nan 8.250 nan 0.000 0.443 8 D N 0.598 120.913 120.400 -0.141 0.000 2.133 8 D HA -0.185 4.463 4.640 0.012 0.000 0.195 8 D C 1.793 178.032 176.300 -0.103 0.000 0.997 8 D CA 1.143 55.084 54.000 -0.098 0.000 0.840 8 D CB -0.192 40.542 40.800 -0.109 0.000 0.947 8 D HN 0.245 nan 8.370 nan 0.000 0.452 9 I N 0.107 120.601 120.570 -0.126 0.000 2.315 9 I HA -0.204 3.974 4.170 0.012 0.000 0.248 9 I C 2.273 178.287 176.117 -0.173 0.000 1.117 9 I CA 0.575 61.804 61.300 -0.118 0.000 1.404 9 I CB -0.095 37.834 38.000 -0.118 0.000 1.071 9 I HN 0.018 nan 8.210 nan 0.000 0.419 10 L N 0.534 121.601 121.223 -0.260 0.000 2.017 10 L HA -0.187 4.160 4.340 0.012 0.000 0.208 10 L C 2.780 179.373 176.870 -0.462 0.000 1.073 10 L CA 1.392 55.945 54.840 -0.478 0.000 0.745 10 L CB -0.718 40.884 42.059 -0.762 0.000 0.894 10 L HN 0.224 nan 8.230 nan 0.000 0.432 11 A N -0.955 121.731 122.820 -0.225 0.000 2.125 11 A HA -0.242 4.086 4.320 0.012 0.000 0.219 11 A C 2.074 179.624 177.584 -0.056 0.000 1.156 11 A CA 1.704 53.714 52.037 -0.044 0.000 0.671 11 A CB -0.479 18.610 19.000 0.148 0.000 0.794 11 A HN 0.484 nan 8.150 nan 0.000 0.459 12 D N -0.636 119.716 120.400 -0.080 0.000 2.162 12 D HA -0.049 4.599 4.640 0.012 0.000 0.205 12 D C 1.812 178.075 176.300 -0.062 0.000 0.964 12 D CA 0.838 54.804 54.000 -0.057 0.000 0.847 12 D CB 0.132 40.903 40.800 -0.049 0.000 0.988 12 D HN 0.350 nan 8.370 nan 0.000 0.480 13 L N 0.904 122.070 121.223 -0.094 0.000 2.023 13 L HA -0.057 4.291 4.340 0.012 0.000 0.205 13 L C 2.578 179.451 176.870 0.005 0.000 1.073 13 L CA 0.767 55.593 54.840 -0.023 0.000 0.745 13 L CB -0.302 41.763 42.059 0.010 0.000 0.900 13 L HN 0.042 nan 8.230 nan 0.000 0.435 14 I N -0.142 120.299 120.570 -0.215 0.000 2.118 14 I HA -0.277 3.901 4.170 0.012 0.000 0.241 14 I C -0.397 175.660 176.117 -0.101 0.000 1.070 14 I CA 1.461 62.562 61.300 -0.332 0.000 1.327 14 I CB -2.023 35.507 38.000 -0.783 0.000 1.034 14 I HN 0.256 nan 8.210 nan 0.000 0.405 15 P HA -0.216 nan 4.420 nan 0.000 0.214 15 P C 1.470 178.780 177.300 0.018 0.000 1.169 15 P CA 1.730 64.827 63.100 -0.004 0.000 0.908 15 P CB -0.160 31.542 31.700 0.002 0.000 0.791 16 K N -0.572 119.837 120.400 0.014 0.000 2.089 16 K HA -0.232 4.096 4.320 0.012 0.000 0.210 16 K C 2.193 178.810 176.600 0.028 0.000 1.048 16 K CA 1.870 58.167 56.287 0.018 0.000 0.926 16 K CB -0.335 32.171 32.500 0.010 0.000 0.714 16 K HN 0.101 nan 8.250 nan 0.000 0.448 17 E N 0.344 120.576 120.200 0.054 0.000 2.216 17 E HA -0.095 4.263 4.350 0.012 0.000 0.192 17 E C 1.876 178.523 176.600 0.077 0.000 0.988 17 E CA 0.799 57.240 56.400 0.069 0.000 0.834 17 E CB 0.257 30.024 29.700 0.112 0.000 0.772 17 E HN 0.242 nan 8.360 nan 0.000 0.479 18 Q N -0.139 119.702 119.800 0.069 0.000 1.993 18 Q HA -0.175 4.173 4.340 0.012 0.000 0.202 18 Q C 2.263 178.307 176.000 0.073 0.000 0.984 18 Q CA 1.543 57.387 55.803 0.067 0.000 0.837 18 Q CB -0.323 28.444 28.738 0.048 0.000 0.902 18 Q HN 0.318 nan 8.270 nan 0.000 0.423 19 A N 1.425 124.280 122.820 0.057 0.000 1.881 19 A HA -0.336 3.991 4.320 0.012 0.000 0.219 19 A C 2.028 179.651 177.584 0.065 0.000 1.215 19 A CA 2.043 54.111 52.037 0.053 0.000 0.648 19 A CB -0.815 18.207 19.000 0.037 0.000 0.832 19 A HN 0.285 nan 8.150 nan 0.000 0.455 20 R N -0.608 119.927 120.500 0.058 0.000 2.143 20 R HA -0.201 4.147 4.340 0.012 0.000 0.239 20 R C 1.964 178.331 176.300 0.112 0.000 1.126 20 R CA 2.367 58.501 56.100 0.056 0.000 0.927 20 R CB -0.566 29.744 30.300 0.016 0.000 0.860 20 R HN 0.664 nan 8.270 nan 0.000 0.433 21 I N 0.944 121.593 120.570 0.131 0.000 3.001 21 I HA -0.177 4.001 4.170 0.012 0.000 0.268 21 I C 2.273 178.537 176.117 0.244 0.000 1.267 21 I CA 0.781 62.228 61.300 0.245 0.000 1.472 21 I CB -0.334 37.806 38.000 0.235 0.000 1.089 21 I HN 0.274 nan 8.210 nan 0.000 0.468 22 K N 1.590 122.084 120.400 0.157 0.000 2.025 22 K HA -0.130 4.197 4.320 0.012 0.000 0.207 22 K C 1.877 178.533 176.600 0.093 0.000 1.049 22 K CA 2.037 58.393 56.287 0.114 0.000 0.933 22 K CB -0.533 32.017 32.500 0.083 0.000 0.714 22 K HN 0.128 nan 8.250 nan 0.000 0.438 23 T N 0.817 115.434 114.554 0.105 0.000 2.674 23 T HA -0.152 4.206 4.350 0.012 0.000 0.265 23 T C 1.484 176.248 174.700 0.107 0.000 1.039 23 T CA 1.443 63.594 62.100 0.086 0.000 1.150 23 T CB -0.642 68.282 68.868 0.093 0.000 0.864 23 T HN 0.344 nan 8.240 nan 0.000 0.427 24 F N 2.079 122.039 119.950 0.018 0.000 2.111 24 F HA -0.274 4.261 4.527 0.013 0.000 0.300 24 F C 2.456 178.276 175.800 0.033 0.000 1.088 24 F CA 1.432 59.459 58.000 0.046 0.000 1.243 24 F CB 0.023 39.064 39.000 0.067 0.000 0.996 24 F HN 0.004 nan 8.300 nan 0.000 0.483 25 R N -0.573 119.875 120.500 -0.086 0.000 2.280 25 R HA 0.000 4.348 4.340 0.012 0.000 0.195 25 R C 1.902 178.106 176.300 -0.159 0.000 0.935 25 R CA 0.470 56.445 56.100 -0.208 0.000 1.033 25 R CB -0.156 30.105 30.300 -0.065 0.000 0.964 25 R HN 0.456 nan 8.270 nan 0.000 0.489 26 Q N 0.369 120.103 119.800 -0.110 0.000 2.172 26 Q HA -0.136 4.212 4.340 0.012 0.000 0.200 26 Q C 1.943 177.832 176.000 -0.185 0.000 0.964 26 Q CA 1.177 56.917 55.803 -0.105 0.000 0.855 26 Q CB 0.197 28.901 28.738 -0.057 0.000 0.918 26 Q HN 0.324 nan 8.270 nan 0.000 0.444 27 Q N -0.808 118.816 119.800 -0.294 0.000 2.259 27 Q HA -0.063 4.284 4.340 0.012 0.000 0.201 27 Q C 0.688 176.138 176.000 -0.917 0.000 0.938 27 Q CA 0.635 56.107 55.803 -0.552 0.000 0.872 27 Q CB 0.648 29.046 28.738 -0.566 0.000 0.971 27 Q HN 0.431 nan 8.270 nan 0.000 0.494 28 H N -1.510 117.402 119.070 -0.264 0.000 2.581 28 H HA 0.254 4.817 4.556 0.012 0.000 0.275 28 H C 1.243 176.372 175.328 -0.331 0.000 1.126 28 H CA 0.473 56.322 56.048 -0.333 0.000 1.097 28 H CB 0.779 30.252 29.762 -0.482 0.000 1.626 28 H HN 0.354 nan 8.280 nan 0.000 0.565 29 G N 1.013 109.693 108.800 -0.199 0.000 2.418 29 G HA2 -0.265 3.703 3.960 0.012 0.000 0.217 29 G HA3 -0.265 3.703 3.960 0.012 0.000 0.217 29 G C 1.286 176.145 174.900 -0.068 0.000 1.158 29 G CA 0.320 45.343 45.100 -0.128 0.000 0.771 29 G HN 0.418 nan 8.290 nan 0.000 0.545 30 N N 0.198 118.867 118.700 -0.051 0.000 2.666 30 N HA -0.015 4.732 4.740 0.012 0.000 0.194 30 N C -0.233 175.288 175.510 0.019 0.000 1.220 30 N CA 0.114 53.155 53.050 -0.015 0.000 0.928 30 N CB 0.046 38.524 38.487 -0.014 0.000 0.997 30 N HN 0.132 nan 8.380 nan 0.000 0.447 31 T N 0.629 115.196 114.554 0.022 0.000 2.771 31 T HA 0.226 4.583 4.350 0.012 0.000 0.281 31 T C -0.436 174.255 174.700 -0.015 0.000 0.982 31 T CA -0.507 61.602 62.100 0.015 0.000 0.978 31 T CB 2.587 71.453 68.868 -0.003 0.000 0.930 31 T HN -0.194 nan 8.240 nan 0.000 0.447 32 V N 5.909 125.813 119.914 -0.016 0.000 2.348 32 V HA 0.259 4.387 4.120 0.012 0.000 0.270 32 V C 0.764 176.845 176.094 -0.022 0.000 1.037 32 V CA -0.112 62.176 62.300 -0.019 0.000 0.872 32 V CB 0.476 32.291 31.823 -0.015 0.000 1.002 32 V HN 0.810 nan 8.190 nan 0.000 0.464 33 V N 6.488 126.389 119.914 -0.022 0.000 2.871 33 V HA 0.396 4.523 4.120 0.012 0.000 0.256 33 V C 1.339 177.419 176.094 -0.023 0.000 1.082 33 V CA 1.498 63.785 62.300 -0.022 0.000 1.105 33 V CB -0.885 30.927 31.823 -0.017 0.000 0.713 33 V HN 1.137 nan 8.190 nan 0.000 0.473 34 G N -0.760 108.026 108.800 -0.023 0.000 2.392 34 G HA2 0.399 4.366 3.960 0.012 0.000 0.260 34 G HA3 0.399 4.366 3.960 0.012 0.000 0.260 34 G C -1.875 173.012 174.900 -0.020 0.000 1.226 34 G CA -0.727 44.360 45.100 -0.022 0.000 0.913 34 G HN 0.223 nan 8.290 nan 0.000 0.483 35 Q N -0.420 119.368 119.800 -0.020 0.000 2.365 35 Q HA 0.668 5.016 4.340 0.012 0.000 0.269 35 Q C -0.528 175.461 176.000 -0.018 0.000 1.061 35 Q CA -0.668 55.125 55.803 -0.017 0.000 0.816 35 Q CB 2.953 31.683 28.738 -0.013 0.000 1.325 35 Q HN 0.482 nan 8.270 nan 0.000 0.446 36 I N 2.362 122.921 120.570 -0.018 0.000 2.322 36 I HA 0.245 4.423 4.170 0.012 0.000 0.292 36 I C -0.434 175.676 176.117 -0.012 0.000 1.060 36 I CA -0.014 61.275 61.300 -0.018 0.000 1.309 36 I CB 0.595 38.582 38.000 -0.022 0.000 1.415 36 I HN 0.566 nan 8.210 nan 0.000 0.492 37 T N 4.907 119.456 114.554 -0.007 0.000 2.887 37 T HA 0.217 4.575 4.350 0.012 0.000 0.288 37 T C 1.414 176.124 174.700 0.017 0.000 1.021 37 T CA -0.628 61.475 62.100 0.005 0.000 1.000 37 T CB 2.533 71.406 68.868 0.007 0.000 1.034 37 T HN 0.336 nan 8.240 nan 0.000 0.467 38 V N 1.467 121.404 119.914 0.037 0.000 2.380 38 V HA -0.189 3.938 4.120 0.012 0.000 0.251 38 V C 1.896 178.079 176.094 0.148 0.000 1.063 38 V CA 1.917 64.268 62.300 0.085 0.000 1.055 38 V CB -0.812 31.088 31.823 0.129 0.000 0.657 38 V HN 0.830 nan 8.190 nan 0.000 0.455 39 D N -0.073 120.391 120.400 0.106 0.000 2.117 39 D HA -0.130 4.517 4.640 0.012 0.000 0.197 39 D C 2.195 178.548 176.300 0.088 0.000 0.987 39 D CA 1.319 55.384 54.000 0.110 0.000 0.829 39 D CB -0.277 40.555 40.800 0.054 0.000 0.961 39 D HN 0.345 nan 8.370 nan 0.000 0.460 40 M N -0.370 119.256 119.600 0.043 0.000 2.260 40 M HA -0.166 4.321 4.480 0.012 0.000 0.261 40 M C 2.050 178.354 176.300 0.006 0.000 1.066 40 M CA 1.050 56.359 55.300 0.016 0.000 1.082 40 M CB -0.132 32.465 32.600 -0.005 0.000 1.388 40 M HN 0.159 nan 8.290 nan 0.000 0.419 41 M N -1.621 117.978 119.600 -0.002 0.000 2.510 41 M HA -0.070 4.418 4.480 0.012 0.000 0.256 41 M C 0.522 176.728 176.300 -0.157 0.000 1.132 41 M CA 1.124 56.368 55.300 -0.094 0.000 1.105 41 M CB 0.470 32.985 32.600 -0.141 0.000 1.375 41 M HN 0.112 nan 8.290 nan 0.000 0.477 42 Y N -1.200 119.095 120.300 -0.009 0.000 2.481 42 Y HA 0.416 4.974 4.550 0.012 0.000 0.247 42 Y C 1.420 177.314 175.900 -0.011 0.000 1.151 42 Y CA -0.030 58.065 58.100 -0.008 0.000 1.238 42 Y CB 1.019 39.474 38.460 -0.008 0.000 1.179 42 Y HN 0.229 nan 8.280 nan 0.000 0.524 43 G N -1.361 107.513 108.800 0.124 0.000 4.552 43 G HA2 0.413 4.381 3.960 0.012 0.000 0.281 43 G HA3 0.413 4.381 3.960 0.012 0.000 0.281 43 G C 0.797 175.713 174.900 0.027 0.000 1.037 43 G CA -0.064 45.075 45.100 0.064 0.000 0.806 43 G HN 0.317 nan 8.290 nan 0.000 0.495 44 G N 0.892 109.704 108.800 0.020 0.000 2.160 44 G HA2 -0.227 3.741 3.960 0.012 0.000 0.244 44 G HA3 -0.227 3.741 3.960 0.012 0.000 0.244 44 G C 0.776 175.669 174.900 -0.012 0.000 1.022 44 G CA 0.174 45.275 45.100 0.001 0.000 0.741 44 G HN 1.217 nan 8.290 nan 0.000 0.508 45 M N -2.524 117.067 119.600 -0.016 0.000 2.427 45 M HA -0.164 4.324 4.480 0.012 0.000 0.204 45 M C 0.674 176.948 176.300 -0.042 0.000 0.413 45 M CA 1.046 56.328 55.300 -0.031 0.000 0.507 45 M CB -0.849 31.730 32.600 -0.036 0.000 1.823 45 M HN 0.256 nan 8.290 nan 0.000 0.859 46 R N 1.107 121.588 120.500 -0.031 0.000 2.441 46 R HA 0.434 4.781 4.340 0.012 0.000 0.300 46 R C 1.202 177.482 176.300 -0.033 0.000 1.284 46 R CA 1.293 57.373 56.100 -0.033 0.000 1.069 46 R CB -0.233 30.054 30.300 -0.020 0.000 1.087 46 R HN 0.620 nan 8.270 nan 0.000 0.519 47 G N 2.298 111.071 108.800 -0.045 0.000 2.213 47 G HA2 -0.271 3.697 3.960 0.012 0.000 0.236 47 G HA3 -0.271 3.697 3.960 0.012 0.000 0.236 47 G C 0.363 175.233 174.900 -0.051 0.000 0.991 47 G CA 0.001 45.074 45.100 -0.045 0.000 0.629 47 G HN 0.527 nan 8.290 nan 0.000 0.517 48 M N 2.331 121.900 119.600 -0.051 0.000 3.102 48 M HA 0.277 4.764 4.480 0.012 0.000 0.269 48 M C 0.146 176.405 176.300 -0.068 0.000 1.551 48 M CA 0.188 55.457 55.300 -0.051 0.000 1.629 48 M CB -0.522 32.053 32.600 -0.042 0.000 1.324 48 M HN 0.235 nan 8.290 nan 0.000 0.509 49 K N 3.007 123.368 120.400 -0.065 0.000 2.253 49 K HA 0.166 4.494 4.320 0.012 0.000 0.273 49 K C 1.137 177.688 176.600 -0.081 0.000 1.118 49 K CA 0.139 56.379 56.287 -0.078 0.000 1.100 49 K CB -0.695 31.766 32.500 -0.064 0.000 0.932 49 K HN 0.635 nan 8.250 nan 0.000 0.433 50 G N 2.425 111.156 108.800 -0.115 0.000 3.126 50 G HA2 0.208 4.176 3.960 0.012 0.000 0.224 50 G HA3 0.208 4.176 3.960 0.012 0.000 0.224 50 G C -0.059 174.767 174.900 -0.123 0.000 1.142 50 G CA -0.155 44.877 45.100 -0.113 0.000 0.759 50 G HN 0.404 nan 8.290 nan 0.000 0.550 51 L N -0.557 120.582 121.223 -0.139 0.000 2.341 51 L HA 0.691 5.039 4.340 0.012 0.000 0.254 51 L C -1.047 175.784 176.870 -0.065 0.000 1.040 51 L CA -1.243 53.520 54.840 -0.129 0.000 0.837 51 L CB 2.638 44.580 42.059 -0.196 0.000 1.425 51 L HN -0.231 nan 8.230 nan 0.000 0.414 52 V N 0.323 120.216 119.914 -0.035 0.000 2.638 52 V HA 0.529 4.656 4.120 0.012 0.000 0.306 52 V C -1.636 174.582 176.094 0.207 0.000 1.052 52 V CA -0.713 61.632 62.300 0.075 0.000 0.885 52 V CB 1.859 33.746 31.823 0.106 0.000 0.999 52 V HN 0.579 nan 8.190 nan 0.000 0.424 53 Y N 1.855 122.182 120.300 0.045 0.000 2.482 53 Y HA 0.495 5.052 4.550 0.012 0.000 0.334 53 Y C 0.558 176.466 175.900 0.014 0.000 1.091 53 Y CA -0.398 57.728 58.100 0.042 0.000 1.027 53 Y CB 2.661 41.079 38.460 -0.070 0.000 1.306 53 Y HN 0.659 nan 8.280 nan 0.000 0.446 54 E N 0.279 120.381 120.200 -0.165 0.000 2.110 54 E HA -0.017 4.340 4.350 0.012 0.000 0.193 54 E C 1.650 178.192 176.600 -0.095 0.000 0.950 54 E CA 1.524 57.830 56.400 -0.156 0.000 0.840 54 E CB 0.252 29.765 29.700 -0.312 0.000 0.809 54 E HN 0.763 nan 8.360 nan 0.000 0.465 55 T N -1.131 113.366 114.554 -0.095 0.000 3.155 55 T HA 0.022 4.380 4.350 0.012 0.000 0.264 55 T C 0.520 175.298 174.700 0.129 0.000 1.160 55 T CA 0.447 62.551 62.100 0.007 0.000 1.075 55 T CB -0.385 68.520 68.868 0.063 0.000 0.921 55 T HN 0.103 nan 8.240 nan 0.000 0.533 56 S N -0.886 114.898 115.700 0.141 0.000 2.565 56 S HA 0.591 5.068 4.470 0.012 0.000 0.274 56 S C -1.531 173.050 174.600 -0.032 0.000 1.144 56 S CA -1.015 57.193 58.200 0.013 0.000 0.849 56 S CB 1.633 64.819 63.200 -0.024 0.000 1.103 56 S HN 0.149 nan 8.310 nan 0.000 0.455 57 V N 2.083 121.918 119.914 -0.132 0.000 2.709 57 V HA 0.714 4.842 4.120 0.012 0.000 0.308 57 V C -1.079 174.894 176.094 -0.202 0.000 1.062 57 V CA -0.738 61.474 62.300 -0.146 0.000 0.901 57 V CB 1.634 33.390 31.823 -0.111 0.000 1.003 57 V HN 0.991 nan 8.190 nan 0.000 0.425 58 L N 3.786 124.878 121.223 -0.219 0.000 2.298 58 L HA 0.686 5.034 4.340 0.012 0.000 0.284 58 L C -0.576 176.202 176.870 -0.152 0.000 1.013 58 L CA 0.234 54.937 54.840 -0.229 0.000 0.824 58 L CB 1.276 43.090 42.059 -0.407 0.000 1.221 58 L HN 0.739 nan 8.230 nan 0.000 0.418 59 D N 6.153 126.488 120.400 -0.108 0.000 2.175 59 D HA 0.382 5.029 4.640 0.012 0.000 0.248 59 D C -2.039 174.231 176.300 -0.049 0.000 1.047 59 D CA -2.124 51.832 54.000 -0.072 0.000 0.883 59 D CB 2.379 43.144 40.800 -0.060 0.000 1.180 59 D HN 0.303 nan 8.370 nan 0.000 0.438 60 P HA -0.151 nan 4.420 nan 0.000 0.214 60 P C 0.609 177.902 177.300 -0.011 0.000 1.172 60 P CA 1.425 64.514 63.100 -0.019 0.000 0.925 60 P CB 0.294 31.984 31.700 -0.016 0.000 0.793 61 D N -1.540 118.855 120.400 -0.009 0.000 2.289 61 D HA -0.071 4.576 4.640 0.012 0.000 0.207 61 D C 1.684 177.987 176.300 0.005 0.000 0.966 61 D CA 0.859 54.861 54.000 0.004 0.000 0.868 61 D CB 0.084 40.887 40.800 0.005 0.000 0.943 61 D HN 0.183 nan 8.370 nan 0.000 0.514 62 E N -0.016 120.178 120.200 -0.010 0.000 2.290 62 E HA 0.232 4.590 4.350 0.012 0.000 0.197 62 E C 1.068 177.662 176.600 -0.010 0.000 0.948 62 E CA 0.525 56.920 56.400 -0.009 0.000 0.895 62 E CB 0.428 30.116 29.700 -0.019 0.000 0.865 62 E HN 0.224 nan 8.360 nan 0.000 0.486 63 G N 0.818 109.603 108.800 -0.025 0.000 2.642 63 G HA2 -0.321 3.647 3.960 0.012 0.000 0.231 63 G HA3 -0.321 3.647 3.960 0.012 0.000 0.231 63 G C -0.217 174.641 174.900 -0.070 0.000 1.338 63 G CA -0.364 44.721 45.100 -0.026 0.000 0.883 63 G HN 0.175 nan 8.290 nan 0.000 0.570 64 I N 2.119 122.647 120.570 -0.070 0.000 2.845 64 I HA 0.129 4.307 4.170 0.012 0.000 0.290 64 I C 1.482 177.434 176.117 -0.275 0.000 1.202 64 I CA 0.848 62.015 61.300 -0.222 0.000 1.406 64 I CB -0.180 37.658 38.000 -0.269 0.000 1.383 64 I HN 0.487 nan 8.210 nan 0.000 0.549 65 R N 5.788 126.095 120.500 -0.321 0.000 2.674 65 R HA 0.413 4.761 4.340 0.012 0.000 0.266 65 R C 0.032 176.010 176.300 -0.537 0.000 1.016 65 R CA -0.531 55.394 56.100 -0.293 0.000 1.062 65 R CB 0.878 31.091 30.300 -0.145 0.000 1.142 65 R HN 0.445 nan 8.270 nan 0.000 0.517 66 F N -0.190 119.803 119.950 0.073 0.000 2.532 66 F HA 0.238 4.772 4.527 0.012 0.000 0.278 66 F C 2.417 178.251 175.800 0.056 0.000 0.975 66 F CA 0.341 58.396 58.000 0.091 0.000 1.292 66 F CB -0.063 39.018 39.000 0.134 0.000 1.112 66 F HN 0.403 nan 8.300 nan 0.000 0.703 67 R N 0.132 120.773 120.500 0.236 0.000 1.986 67 R HA 0.230 4.577 4.340 0.012 0.000 0.208 67 R C 1.327 177.503 176.300 -0.207 0.000 1.376 67 R CA 1.302 57.383 56.100 -0.031 0.000 1.075 67 R CB -0.673 29.580 30.300 -0.079 0.000 0.925 67 R HN 0.301 nan 8.270 nan 0.000 0.475 68 G N -0.015 108.518 108.800 -0.446 0.000 3.969 68 G HA2 0.199 4.166 3.960 0.012 0.000 0.291 68 G HA3 0.199 4.166 3.960 0.012 0.000 0.291 68 G C -0.822 173.934 174.900 -0.240 0.000 1.016 68 G CA -0.398 44.504 45.100 -0.330 0.000 0.819 68 G HN 0.209 nan 8.290 nan 0.000 0.493 69 Y N 2.750 123.084 120.300 0.057 0.000 2.452 69 Y HA 0.339 4.897 4.550 0.012 0.000 0.348 69 Y C 1.254 177.253 175.900 0.164 0.000 0.985 69 Y CA -0.760 57.411 58.100 0.117 0.000 1.214 69 Y CB 0.937 39.488 38.460 0.152 0.000 1.136 69 Y HN 0.167 nan 8.280 nan 0.000 0.523 70 S N 2.710 118.563 115.700 0.255 0.000 2.585 70 S HA 0.176 4.654 4.470 0.012 0.000 0.273 70 S C 1.255 176.024 174.600 0.282 0.000 1.339 70 S CA -0.747 57.572 58.200 0.198 0.000 1.028 70 S CB 0.653 63.929 63.200 0.126 0.000 0.906 70 S HN 0.712 nan 8.310 nan 0.000 0.528 71 I N 1.117 121.861 120.570 0.290 0.000 2.121 71 I HA -0.195 3.982 4.170 0.012 0.000 0.243 71 I C -0.633 175.569 176.117 0.140 0.000 1.047 71 I CA 1.500 62.943 61.300 0.238 0.000 1.308 71 I CB -2.057 36.062 38.000 0.199 0.000 1.015 71 I HN 0.518 nan 8.210 nan 0.000 0.410 72 P HA -0.140 nan 4.420 nan 0.000 0.218 72 P C 1.313 178.661 177.300 0.081 0.000 1.149 72 P CA 1.488 64.640 63.100 0.086 0.000 0.817 72 P CB -0.088 31.658 31.700 0.076 0.000 0.785 73 E N -0.905 119.365 120.200 0.116 0.000 2.107 73 E HA -0.109 4.248 4.350 0.012 0.000 0.191 73 E C 2.046 178.661 176.600 0.026 0.000 0.982 73 E CA 0.901 57.365 56.400 0.107 0.000 0.809 73 E CB -0.571 29.270 29.700 0.235 0.000 0.756 73 E HN 0.217 nan 8.360 nan 0.000 0.459 74 C N 1.348 120.681 119.300 0.055 0.000 2.504 74 C HA -0.173 4.294 4.460 0.012 0.000 0.285 74 C C 2.550 177.529 174.990 -0.018 0.000 1.225 74 C CA 0.603 59.614 59.018 -0.011 0.000 1.755 74 C CB -1.032 26.713 27.740 0.010 0.000 2.065 74 C HN 0.481 nan 8.230 nan 0.000 0.452 75 Q N 1.062 120.870 119.800 0.013 0.000 2.274 75 Q HA -0.327 4.020 4.340 0.012 0.000 0.217 75 Q C 1.961 177.964 176.000 0.004 0.000 1.008 75 Q CA 2.757 58.570 55.803 0.017 0.000 0.925 75 Q CB -0.388 28.372 28.738 0.035 0.000 0.957 75 Q HN 0.858 nan 8.270 nan 0.000 0.416 76 K N -0.558 119.840 120.400 -0.004 0.000 2.218 76 K HA 0.101 4.428 4.320 0.012 0.000 0.214 76 K C 1.954 178.532 176.600 -0.036 0.000 1.033 76 K CA 0.594 56.872 56.287 -0.014 0.000 0.949 76 K CB -0.750 31.748 32.500 -0.004 0.000 0.993 76 K HN -0.054 nan 8.250 nan 0.000 0.464 77 M N 1.498 121.063 119.600 -0.058 0.000 2.426 77 M HA -0.020 4.467 4.480 0.012 0.000 0.261 77 M C -0.007 176.231 176.300 -0.104 0.000 1.068 77 M CA 1.048 56.290 55.300 -0.096 0.000 1.066 77 M CB -0.634 31.858 32.600 -0.179 0.000 1.399 77 M HN 0.075 nan 8.290 nan 0.000 0.449 78 L N 1.833 123.004 121.223 -0.087 0.000 2.292 78 L HA 0.328 4.675 4.340 0.012 0.000 0.284 78 L C -2.059 174.785 176.870 -0.043 0.000 1.065 78 L CA -2.274 52.526 54.840 -0.066 0.000 0.806 78 L CB 0.274 42.297 42.059 -0.060 0.000 1.175 78 L HN -0.202 nan 8.230 nan 0.000 0.431 79 P HA 0.061 nan 4.420 nan 0.000 0.262 79 P C -0.984 176.304 177.300 -0.020 0.000 1.182 79 P CA 0.165 63.242 63.100 -0.038 0.000 0.761 79 P CB 0.515 32.181 31.700 -0.056 0.000 0.795 80 K N 1.648 122.038 120.400 -0.017 0.000 2.258 80 K HA 0.764 5.091 4.320 0.012 0.000 0.236 80 K C -0.307 176.287 176.600 -0.011 0.000 1.008 80 K CA -0.902 55.381 56.287 -0.007 0.000 0.869 80 K CB 1.335 33.830 32.500 -0.008 0.000 1.171 80 K HN 0.305 nan 8.250 nan 0.000 0.447 81 A N 1.788 124.602 122.820 -0.011 0.000 2.511 81 A HA 0.293 4.621 4.320 0.012 0.000 0.340 81 A C -0.513 177.047 177.584 -0.040 0.000 1.396 81 A CA -0.331 51.695 52.037 -0.018 0.000 0.887 81 A CB -0.371 18.623 19.000 -0.011 0.000 1.145 81 A HN 0.734 nan 8.150 nan 0.000 0.497 82 K N 1.504 121.883 120.400 -0.035 0.000 3.490 82 K HA -0.180 4.147 4.320 0.012 0.000 0.273 82 K C 0.629 177.198 176.600 -0.052 0.000 0.916 82 K CA 1.095 57.358 56.287 -0.040 0.000 0.718 82 K CB -1.497 30.979 32.500 -0.040 0.000 1.477 82 K HN 2.366 nan 8.250 nan 0.000 0.452 83 G N -0.967 107.808 108.800 -0.042 0.000 2.427 83 G HA2 0.148 4.115 3.960 0.012 0.000 0.193 83 G HA3 0.148 4.115 3.960 0.012 0.000 0.193 83 G C 0.035 174.909 174.900 -0.044 0.000 1.086 83 G CA -0.216 44.859 45.100 -0.041 0.000 0.818 83 G HN 1.065 nan 8.290 nan 0.000 0.490 84 G N -1.376 107.403 108.800 -0.035 0.000 2.466 84 G HA2 0.646 4.614 3.960 0.012 0.000 0.291 84 G HA3 0.646 4.614 3.960 0.012 0.000 0.291 84 G C -0.212 174.679 174.900 -0.015 0.000 1.460 84 G CA 0.193 45.275 45.100 -0.031 0.000 0.791 84 G HN 0.189 nan 8.290 nan 0.000 0.505 85 E N -0.897 119.301 120.200 -0.003 0.000 2.514 85 E HA 0.146 4.503 4.350 0.012 0.000 0.215 85 E C -0.181 176.430 176.600 0.019 0.000 0.946 85 E CA -0.025 56.378 56.400 0.005 0.000 1.038 85 E CB 1.074 30.777 29.700 0.005 0.000 1.069 85 E HN 0.326 nan 8.360 nan 0.000 0.503 86 E N 1.883 122.101 120.200 0.031 0.000 2.216 86 E HA 0.175 4.532 4.350 0.012 0.000 0.279 86 E C -2.589 174.031 176.600 0.032 0.000 0.997 86 E CA -2.845 53.586 56.400 0.051 0.000 0.817 86 E CB 0.877 30.625 29.700 0.080 0.000 1.096 86 E HN -0.162 nan 8.360 nan 0.000 0.393 87 P HA -0.070 nan 4.420 nan 0.000 0.257 87 P C -0.770 176.548 177.300 0.029 0.000 1.189 87 P CA -0.094 63.013 63.100 0.012 0.000 0.780 87 P CB 0.159 31.855 31.700 -0.008 0.000 0.772 88 L N 8.278 129.521 121.223 0.033 0.000 2.270 88 L HA 0.336 4.683 4.340 0.012 0.000 0.286 88 L C -1.643 175.273 176.870 0.076 0.000 1.059 88 L CA -2.366 52.512 54.840 0.063 0.000 0.839 88 L CB 0.909 42.994 42.059 0.044 0.000 1.221 88 L HN 0.194 nan 8.230 nan 0.000 0.431 89 P HA -0.085 nan 4.420 nan 0.000 0.231 89 P C 0.646 178.023 177.300 0.128 0.000 1.158 89 P CA 0.727 63.875 63.100 0.080 0.000 0.763 89 P CB 0.416 32.157 31.700 0.068 0.000 0.805 90 E N -0.161 120.139 120.200 0.165 0.000 2.204 90 E HA -0.041 4.316 4.350 0.012 0.000 0.194 90 E C 2.226 178.915 176.600 0.150 0.000 0.989 90 E CA 1.312 57.794 56.400 0.138 0.000 0.824 90 E CB -1.210 28.511 29.700 0.035 0.000 0.756 90 E HN 0.274 nan 8.360 nan 0.000 0.477 91 G N 0.001 108.869 108.800 0.113 0.000 2.712 91 G HA2 -0.097 3.870 3.960 0.012 0.000 0.212 91 G HA3 -0.097 3.870 3.960 0.012 0.000 0.212 91 G C 1.307 176.291 174.900 0.142 0.000 1.142 91 G CA 0.051 45.226 45.100 0.126 0.000 0.789 91 G HN 0.185 nan 8.290 nan 0.000 0.535 92 L N -0.791 120.499 121.223 0.112 0.000 2.249 92 L HA 0.399 4.746 4.340 0.012 0.000 0.207 92 L C 2.149 179.106 176.870 0.145 0.000 1.090 92 L CA 0.797 55.665 54.840 0.047 0.000 0.802 92 L CB -0.496 41.537 42.059 -0.044 0.000 0.947 92 L HN 0.150 nan 8.230 nan 0.000 0.453 93 F N -1.002 118.989 119.950 0.068 0.000 2.163 93 F HA -0.185 4.349 4.527 0.012 0.000 0.297 93 F C 2.218 178.041 175.800 0.038 0.000 1.094 93 F CA 1.447 59.491 58.000 0.074 0.000 1.290 93 F CB -0.594 38.496 39.000 0.151 0.000 1.017 93 F HN 0.243 nan 8.300 nan 0.000 0.483 94 W N 0.810 122.069 121.300 -0.068 0.000 2.289 94 W HA -0.367 4.300 4.660 0.012 0.000 0.331 94 W C 2.393 178.847 176.519 -0.107 0.000 1.283 94 W CA 2.316 59.594 57.345 -0.112 0.000 1.252 94 W CB -1.070 28.360 29.460 -0.051 0.000 1.153 94 W HN 0.198 nan 8.180 nan 0.000 0.467 95 L N 1.158 122.402 121.223 0.035 0.000 1.978 95 L HA -0.281 4.067 4.340 0.012 0.000 0.218 95 L C 2.509 179.334 176.870 -0.074 0.000 1.075 95 L CA 2.375 57.225 54.840 0.018 0.000 0.767 95 L CB -1.459 40.637 42.059 0.062 0.000 0.890 95 L HN 0.058 nan 8.230 nan 0.000 0.434 96 L N -1.769 119.407 121.223 -0.077 0.000 2.046 96 L HA -0.179 4.169 4.340 0.012 0.000 0.208 96 L C 2.389 179.116 176.870 -0.237 0.000 1.077 96 L CA 1.082 55.876 54.840 -0.075 0.000 0.747 96 L CB -0.766 41.306 42.059 0.021 0.000 0.896 96 L HN 0.169 nan 8.230 nan 0.000 0.432 97 V N -0.668 119.021 119.914 -0.374 0.000 2.453 97 V HA -0.180 3.947 4.120 0.012 0.000 0.247 97 V C 2.301 178.256 176.094 -0.233 0.000 1.048 97 V CA 2.203 64.301 62.300 -0.337 0.000 1.049 97 V CB -0.593 30.858 31.823 -0.621 0.000 0.672 97 V HN 0.499 nan 8.190 nan 0.000 0.457 98 T N -1.192 113.108 114.554 -0.423 0.000 3.037 98 T HA 0.309 4.667 4.350 0.012 0.000 0.251 98 T C 1.650 176.214 174.700 -0.226 0.000 1.079 98 T CA 0.862 62.754 62.100 -0.347 0.000 1.067 98 T CB 0.547 69.065 68.868 -0.582 0.000 0.948 98 T HN 0.710 nan 8.240 nan 0.000 0.496 99 G N 1.428 110.102 108.800 -0.210 0.000 2.205 99 G HA2 -0.255 3.713 3.960 0.012 0.000 0.261 99 G HA3 -0.255 3.713 3.960 0.012 0.000 0.261 99 G C -0.088 174.819 174.900 0.011 0.000 0.980 99 G CA -0.052 44.976 45.100 -0.121 0.000 0.632 99 G HN 0.559 nan 8.290 nan 0.000 0.533 100 Q N -0.175 119.623 119.800 -0.004 0.000 2.337 100 Q HA 0.654 5.001 4.340 0.012 0.000 0.266 100 Q C 0.424 176.513 176.000 0.148 0.000 1.023 100 Q CA -0.932 54.925 55.803 0.090 0.000 0.829 100 Q CB 2.074 30.856 28.738 0.075 0.000 1.306 100 Q HN 0.379 nan 8.270 nan 0.000 0.449 101 I N 4.727 125.365 120.570 0.114 0.000 2.683 101 I HA 0.030 4.208 4.170 0.012 0.000 0.286 101 I C -1.807 174.410 176.117 0.167 0.000 1.175 101 I CA -1.250 60.093 61.300 0.072 0.000 1.429 101 I CB 0.211 38.142 38.000 -0.115 0.000 1.371 101 I HN 0.371 nan 8.210 nan 0.000 0.569 102 P HA 0.188 nan 4.420 nan 0.000 0.279 102 P C -0.464 176.735 177.300 -0.167 0.000 1.282 102 P CA -0.449 62.565 63.100 -0.144 0.000 0.788 102 P CB 0.479 31.921 31.700 -0.430 0.000 1.139 103 T N 0.036 114.422 114.554 -0.279 0.000 2.882 103 T HA 0.072 4.430 4.350 0.012 0.000 0.287 103 T C 1.291 175.859 174.700 -0.220 0.000 0.992 103 T CA -0.206 61.771 62.100 -0.205 0.000 1.076 103 T CB 0.626 69.374 68.868 -0.200 0.000 0.961 103 T HN 0.467 nan 8.240 nan 0.000 0.490 104 E N 1.861 121.979 120.200 -0.138 0.000 2.171 104 E HA -0.239 4.119 4.350 0.012 0.000 0.197 104 E C 1.830 178.365 176.600 -0.108 0.000 0.997 104 E CA 1.531 57.865 56.400 -0.109 0.000 0.810 104 E CB 0.122 29.780 29.700 -0.070 0.000 0.738 104 E HN 0.791 nan 8.360 nan 0.000 0.467 105 E N 0.221 120.354 120.200 -0.111 0.000 2.058 105 E HA -0.263 4.094 4.350 0.012 0.000 0.194 105 E C 1.849 178.388 176.600 -0.101 0.000 0.997 105 E CA 1.796 58.142 56.400 -0.090 0.000 0.801 105 E CB -0.042 29.606 29.700 -0.087 0.000 0.746 105 E HN 0.451 nan 8.360 nan 0.000 0.450 106 Q N -0.693 118.961 119.800 -0.243 0.000 2.280 106 Q HA 0.090 4.437 4.340 0.012 0.000 0.201 106 Q C 1.271 176.949 176.000 -0.536 0.000 0.890 106 Q CA 0.090 55.650 55.803 -0.405 0.000 0.947 106 Q CB 1.075 29.338 28.738 -0.790 0.000 1.081 106 Q HN 0.133 nan 8.270 nan 0.000 0.502 107 V N -0.089 119.636 119.914 -0.315 0.000 3.263 107 V HA -0.034 4.094 4.120 0.012 0.000 0.248 107 V C 1.867 177.901 176.094 -0.101 0.000 1.145 107 V CA 1.039 63.228 62.300 -0.185 0.000 1.107 107 V CB 0.676 32.417 31.823 -0.136 0.000 0.797 107 V HN 0.306 nan 8.190 nan 0.000 0.467 108 S N -0.334 115.322 115.700 -0.074 0.000 2.399 108 S HA -0.238 4.239 4.470 0.012 0.000 0.231 108 S C 1.475 176.045 174.600 -0.051 0.000 1.022 108 S CA 1.719 59.895 58.200 -0.040 0.000 0.983 108 S CB -0.385 62.804 63.200 -0.017 0.000 0.803 108 S HN 0.804 nan 8.310 nan 0.000 0.480 109 W N 1.898 123.103 121.300 -0.158 0.000 2.358 109 W HA -0.031 4.637 4.660 0.012 0.000 0.303 109 W C 1.806 178.240 176.519 -0.142 0.000 1.208 109 W CA 0.742 58.006 57.345 -0.135 0.000 1.274 109 W CB -0.477 28.887 29.460 -0.160 0.000 1.138 109 W HN 0.227 nan 8.180 nan 0.000 0.515 110 L N 0.341 121.380 121.223 -0.308 0.000 2.072 110 L HA -0.128 4.219 4.340 0.012 0.000 0.205 110 L C 2.665 179.140 176.870 -0.658 0.000 1.079 110 L CA 2.284 56.764 54.840 -0.600 0.000 0.752 110 L CB -1.164 40.710 42.059 -0.309 0.000 0.906 110 L HN -0.132 nan 8.230 nan 0.000 0.436 111 S N -0.049 115.483 115.700 -0.281 0.000 2.359 111 S HA -0.305 4.172 4.470 0.012 0.000 0.223 111 S C 1.892 176.471 174.600 -0.035 0.000 1.039 111 S CA 2.078 60.270 58.200 -0.012 0.000 1.042 111 S CB -0.367 62.859 63.200 0.044 0.000 0.915 111 S HN 0.537 nan 8.310 nan 0.000 0.439 112 K N 1.514 121.809 120.400 -0.174 0.000 2.147 112 K HA -0.075 4.252 4.320 0.012 0.000 0.205 112 K C 1.787 178.275 176.600 -0.187 0.000 1.049 112 K CA 1.786 57.983 56.287 -0.150 0.000 0.936 112 K CB -0.230 32.190 32.500 -0.133 0.000 0.722 112 K HN 0.260 nan 8.250 nan 0.000 0.446 113 E N -0.307 119.653 120.200 -0.401 0.000 2.122 113 E HA -0.078 4.280 4.350 0.012 0.000 0.190 113 E C 1.413 177.962 176.600 -0.085 0.000 0.977 113 E CA 1.027 57.188 56.400 -0.398 0.000 0.820 113 E CB -0.245 28.892 29.700 -0.939 0.000 0.770 113 E HN 0.409 nan 8.360 nan 0.000 0.462 114 W N 0.807 122.010 121.300 -0.162 0.000 2.354 114 W HA 0.036 4.703 4.660 0.012 0.000 0.315 114 W C 2.240 178.770 176.519 0.019 0.000 1.206 114 W CA 1.438 58.763 57.345 -0.034 0.000 1.290 114 W CB -1.219 28.256 29.460 0.027 0.000 1.152 114 W HN 0.257 nan 8.180 nan 0.000 0.489 115 A N -0.401 122.565 122.820 0.243 0.000 2.235 115 A HA -0.074 4.253 4.320 0.012 0.000 0.208 115 A C 1.992 179.629 177.584 0.088 0.000 1.172 115 A CA 1.170 53.300 52.037 0.154 0.000 0.786 115 A CB -0.492 18.585 19.000 0.130 0.000 0.804 115 A HN 0.267 nan 8.150 nan 0.000 0.479 116 K N 0.080 120.525 120.400 0.075 0.000 2.063 116 K HA 0.037 4.364 4.320 0.012 0.000 0.204 116 K C 1.602 178.247 176.600 0.075 0.000 1.039 116 K CA 0.443 56.763 56.287 0.054 0.000 0.957 116 K CB -0.112 32.402 32.500 0.022 0.000 0.764 116 K HN 0.355 nan 8.250 nan 0.000 0.447 117 R N 0.383 120.945 120.500 0.104 0.000 2.346 117 R HA 0.041 4.388 4.340 0.012 0.000 0.199 117 R C 0.335 176.701 176.300 0.110 0.000 1.015 117 R CA 0.263 56.436 56.100 0.121 0.000 1.058 117 R CB 0.127 30.528 30.300 0.168 0.000 0.921 117 R HN 0.089 nan 8.270 nan 0.000 0.475 118 A N 1.235 124.109 122.820 0.091 0.000 3.293 118 A HA 0.497 4.825 4.320 0.012 0.000 0.282 118 A C 0.351 177.961 177.584 0.044 0.000 1.394 118 A CA -0.427 51.643 52.037 0.055 0.000 1.118 118 A CB -0.049 18.964 19.000 0.022 0.000 1.133 118 A HN 0.257 nan 8.150 nan 0.000 0.627 119 A N 0.135 122.990 122.820 0.058 0.000 2.366 119 A HA 0.636 4.963 4.320 0.012 0.000 0.249 119 A C -0.421 177.193 177.584 0.050 0.000 1.084 119 A CA -0.090 51.978 52.037 0.051 0.000 0.794 119 A CB 0.316 19.350 19.000 0.056 0.000 1.034 119 A HN 0.830 nan 8.150 nan 0.000 0.491 120 L N 1.991 123.240 121.223 0.043 0.000 2.381 120 L HA 0.547 4.894 4.340 0.012 0.000 0.274 120 L C -2.179 174.721 176.870 0.049 0.000 0.988 120 L CA -1.446 53.420 54.840 0.042 0.000 0.824 120 L CB 1.808 43.883 42.059 0.027 0.000 1.263 120 L HN 0.536 nan 8.230 nan 0.000 0.410 121 P HA 0.148 nan 4.420 nan 0.000 0.268 121 P C 0.734 178.100 177.300 0.111 0.000 1.205 121 P CA -0.068 63.099 63.100 0.111 0.000 0.771 121 P CB 1.010 32.836 31.700 0.210 0.000 0.858 122 S N 2.012 117.783 115.700 0.119 0.000 2.390 122 S HA -0.289 4.189 4.470 0.012 0.000 0.234 122 S C 1.685 176.344 174.600 0.098 0.000 1.063 122 S CA 2.233 60.489 58.200 0.093 0.000 1.108 122 S CB -1.034 62.215 63.200 0.082 0.000 0.975 122 S HN 0.821 nan 8.310 nan 0.000 0.442 123 H N -1.160 117.893 119.070 -0.028 0.000 2.547 123 H HA 0.281 4.845 4.556 0.013 0.000 0.272 123 H C 1.711 177.009 175.328 -0.049 0.000 0.989 123 H CA 0.767 56.791 56.048 -0.041 0.000 1.214 123 H CB -0.094 29.644 29.762 -0.040 0.000 1.389 123 H HN 0.259 nan 8.280 nan 0.000 0.577 124 V N 0.828 120.546 119.914 -0.327 0.000 2.255 124 V HA -0.225 3.903 4.120 0.012 0.000 0.243 124 V C 2.488 178.487 176.094 -0.158 0.000 1.038 124 V CA 1.434 63.556 62.300 -0.296 0.000 1.008 124 V CB -0.277 31.444 31.823 -0.169 0.000 0.645 124 V HN 0.418 nan 8.190 nan 0.000 0.449 125 V N 0.257 120.120 119.914 -0.085 0.000 2.332 125 V HA -0.293 3.835 4.120 0.012 0.000 0.248 125 V C 2.534 178.591 176.094 -0.060 0.000 1.055 125 V CA 2.522 64.795 62.300 -0.045 0.000 1.038 125 V CB -1.535 30.280 31.823 -0.012 0.000 0.651 125 V HN 0.656 nan 8.190 nan 0.000 0.450 126 T N 0.483 114.999 114.554 -0.063 0.000 2.570 126 T HA -0.370 3.987 4.350 0.012 0.000 0.266 126 T C 1.875 176.491 174.700 -0.141 0.000 1.071 126 T CA 2.444 64.499 62.100 -0.075 0.000 1.172 126 T CB -0.428 68.412 68.868 -0.048 0.000 0.864 126 T HN 0.435 nan 8.240 nan 0.000 0.421 127 M N 0.556 120.030 119.600 -0.211 0.000 2.229 127 M HA 0.051 4.538 4.480 0.012 0.000 0.264 127 M C 1.958 177.903 176.300 -0.592 0.000 1.063 127 M CA 1.473 56.540 55.300 -0.388 0.000 1.114 127 M CB -0.481 31.897 32.600 -0.369 0.000 1.387 127 M HN 0.253 nan 8.290 nan 0.000 0.420 128 L N 0.128 121.162 121.223 -0.315 0.000 2.376 128 L HA -0.142 4.206 4.340 0.012 0.000 0.219 128 L C 1.062 177.924 176.870 -0.014 0.000 1.133 128 L CA 0.576 55.366 54.840 -0.083 0.000 0.816 128 L CB -0.489 41.600 42.059 0.050 0.000 0.933 128 L HN 0.233 nan 8.230 nan 0.000 0.449 129 D N -0.983 119.372 120.400 -0.075 0.000 2.350 129 D HA -0.040 4.608 4.640 0.012 0.000 0.213 129 D C 1.455 177.720 176.300 -0.059 0.000 1.031 129 D CA 0.412 54.389 54.000 -0.038 0.000 0.861 129 D CB 0.132 40.910 40.800 -0.036 0.000 0.926 129 D HN 0.157 nan 8.370 nan 0.000 0.520 130 N N -0.202 118.410 118.700 -0.146 0.000 2.356 130 N HA 0.005 4.753 4.740 0.012 0.000 0.178 130 N C -0.197 175.273 175.510 -0.066 0.000 1.075 130 N CA -0.094 52.875 53.050 -0.135 0.000 0.889 130 N CB 0.039 38.412 38.487 -0.190 0.000 0.999 130 N HN 0.000 nan 8.380 nan 0.000 0.464 131 F N 3.077 123.016 119.950 -0.018 0.000 2.546 131 F HA 0.088 4.622 4.527 0.013 0.000 0.388 131 F C -1.435 174.347 175.800 -0.030 0.000 1.051 131 F CA -2.125 55.862 58.000 -0.021 0.000 1.130 131 F CB -0.541 38.446 39.000 -0.021 0.000 1.044 131 F HN 0.002 nan 8.300 nan 0.000 0.553 132 P HA 0.143 nan 4.420 nan 0.000 0.274 132 P C 0.609 177.929 177.300 0.033 0.000 1.237 132 P CA -0.298 62.850 63.100 0.081 0.000 0.793 132 P CB 0.682 32.422 31.700 0.067 0.000 0.977 133 T N -0.047 114.507 114.554 -0.001 0.000 3.072 133 T HA -0.072 4.286 4.350 0.012 0.000 0.266 133 T C 1.176 175.847 174.700 -0.048 0.000 1.127 133 T CA 1.021 63.096 62.100 -0.041 0.000 1.107 133 T CB -0.666 68.175 68.868 -0.045 0.000 0.910 133 T HN 0.594 nan 8.240 nan 0.000 0.513 134 N N 1.248 119.933 118.700 -0.025 0.000 2.314 134 N HA 0.069 4.817 4.740 0.012 0.000 0.200 134 N C 0.047 175.543 175.510 -0.022 0.000 1.135 134 N CA -0.095 52.942 53.050 -0.022 0.000 0.835 134 N CB -0.425 38.058 38.487 -0.006 0.000 0.989 134 N HN 0.336 nan 8.380 nan 0.000 0.478 135 L N 1.037 122.235 121.223 -0.042 0.000 2.349 135 L HA 0.184 4.531 4.340 0.012 0.000 0.275 135 L C 0.533 177.358 176.870 -0.075 0.000 1.115 135 L CA -0.696 54.103 54.840 -0.068 0.000 0.820 135 L CB 0.436 42.391 42.059 -0.173 0.000 1.135 135 L HN 0.164 nan 8.230 nan 0.000 0.445 136 H N 4.597 123.616 119.070 -0.085 0.000 3.064 136 H HA -0.031 4.532 4.556 0.012 0.000 0.329 136 H C -1.508 173.746 175.328 -0.123 0.000 1.020 136 H CA -0.522 55.487 56.048 -0.065 0.000 1.402 136 H CB 0.819 30.549 29.762 -0.052 0.000 1.379 136 H HN 0.316 nan 8.280 nan 0.000 0.594 137 P HA -0.182 nan 4.420 nan 0.000 0.238 137 P C 0.452 177.742 177.300 -0.016 0.000 1.175 137 P CA 1.313 64.431 63.100 0.030 0.000 0.757 137 P CB 0.246 32.019 31.700 0.121 0.000 0.839 138 M N -3.334 116.265 119.600 -0.001 0.000 2.251 138 M HA 0.130 4.617 4.480 0.012 0.000 0.308 138 M C 1.378 177.606 176.300 -0.120 0.000 0.967 138 M CA 0.482 55.734 55.300 -0.079 0.000 1.103 138 M CB 0.246 32.783 32.600 -0.106 0.000 1.815 138 M HN -0.181 nan 8.290 nan 0.000 0.623 139 S N 0.337 115.963 115.700 -0.124 0.000 2.439 139 S HA 0.042 4.519 4.470 0.012 0.000 0.224 139 S C 1.707 176.128 174.600 -0.298 0.000 1.029 139 S CA 0.695 58.802 58.200 -0.156 0.000 0.946 139 S CB 0.191 63.318 63.200 -0.121 0.000 0.797 139 S HN 0.451 nan 8.310 nan 0.000 0.504 140 Q N 0.493 120.028 119.800 -0.441 0.000 2.049 140 Q HA -0.039 4.308 4.340 0.012 0.000 0.198 140 Q C 2.189 178.000 176.000 -0.316 0.000 0.971 140 Q CA 0.953 56.234 55.803 -0.869 0.000 0.833 140 Q CB -0.327 28.002 28.738 -0.681 0.000 0.896 140 Q HN 0.329 nan 8.270 nan 0.000 0.434 141 L N 0.542 121.676 121.223 -0.148 0.000 1.971 141 L HA -0.243 4.105 4.340 0.012 0.000 0.215 141 L C 2.429 179.300 176.870 0.001 0.000 1.072 141 L CA 2.317 57.139 54.840 -0.031 0.000 0.758 141 L CB -0.945 41.090 42.059 -0.039 0.000 0.889 141 L HN 0.108 nan 8.230 nan 0.000 0.433 142 S N -1.176 114.497 115.700 -0.046 0.000 2.402 142 S HA -0.101 4.376 4.470 0.012 0.000 0.229 142 S C 2.092 176.719 174.600 0.045 0.000 1.021 142 S CA 1.009 59.192 58.200 -0.029 0.000 0.974 142 S CB -0.447 62.712 63.200 -0.068 0.000 0.800 142 S HN 0.610 nan 8.310 nan 0.000 0.484 143 A N 0.821 123.687 122.820 0.077 0.000 1.972 143 A HA 0.276 4.603 4.320 0.012 0.000 0.219 143 A C 2.286 179.974 177.584 0.172 0.000 1.169 143 A CA 1.660 53.797 52.037 0.166 0.000 0.635 143 A CB -0.963 18.234 19.000 0.329 0.000 0.810 143 A HN 0.769 nan 8.150 nan 0.000 0.446 144 A N -0.809 122.129 122.820 0.197 0.000 2.147 144 A HA 0.288 4.616 4.320 0.012 0.000 0.211 144 A C 1.909 179.543 177.584 0.084 0.000 1.160 144 A CA 0.534 52.642 52.037 0.118 0.000 0.781 144 A CB -0.364 18.739 19.000 0.171 0.000 0.842 144 A HN 0.444 nan 8.150 nan 0.000 0.475 145 I N -0.250 120.393 120.570 0.121 0.000 2.252 145 I HA -0.182 3.996 4.170 0.012 0.000 0.245 145 I C 2.149 178.363 176.117 0.161 0.000 1.102 145 I CA 1.685 63.090 61.300 0.175 0.000 1.385 145 I CB -0.328 37.815 38.000 0.238 0.000 1.064 145 I HN 0.197 nan 8.210 nan 0.000 0.414 146 T N 0.493 115.114 114.554 0.111 0.000 3.085 146 T HA 0.093 4.451 4.350 0.012 0.000 0.263 146 T C 1.842 176.579 174.700 0.062 0.000 1.127 146 T CA 0.891 63.051 62.100 0.100 0.000 1.103 146 T CB 0.031 68.946 68.868 0.078 0.000 0.921 146 T HN 0.407 nan 8.240 nan 0.000 0.510 147 A N 1.580 124.418 122.820 0.031 0.000 1.855 147 A HA 0.178 4.506 4.320 0.012 0.000 0.213 147 A C 2.163 179.724 177.584 -0.039 0.000 1.195 147 A CA 0.599 52.634 52.037 -0.003 0.000 0.610 147 A CB -0.896 18.050 19.000 -0.089 0.000 0.837 147 A HN 0.408 nan 8.150 nan 0.000 0.444 148 L N 0.620 121.771 121.223 -0.120 0.000 2.186 148 L HA -0.354 3.994 4.340 0.012 0.000 0.221 148 L C 2.165 178.633 176.870 -0.671 0.000 1.087 148 L CA 2.058 56.744 54.840 -0.256 0.000 0.794 148 L CB -0.879 41.103 42.059 -0.129 0.000 0.893 148 L HN 0.847 nan 8.230 nan 0.000 0.442 149 N N -1.281 117.073 118.700 -0.576 0.000 2.696 149 N HA -0.189 4.558 4.740 0.012 0.000 0.196 149 N C 1.585 176.970 175.510 -0.208 0.000 1.220 149 N CA 0.821 53.582 53.050 -0.482 0.000 0.940 149 N CB -0.027 38.456 38.487 -0.006 0.000 0.999 149 N HN 0.219 nan 8.380 nan 0.000 0.447 150 S N 0.180 115.789 115.700 -0.153 0.000 2.461 150 S HA -0.032 4.445 4.470 0.012 0.000 0.228 150 S C 1.088 175.641 174.600 -0.080 0.000 1.005 150 S CA 0.328 58.488 58.200 -0.066 0.000 0.942 150 S CB -0.093 63.088 63.200 -0.031 0.000 0.776 150 S HN 0.415 nan 8.310 nan 0.000 0.514 151 E N 1.494 121.594 120.200 -0.167 0.000 2.444 151 E HA 0.172 4.529 4.350 0.012 0.000 0.191 151 E C 0.068 176.688 176.600 0.033 0.000 1.041 151 E CA -0.072 56.281 56.400 -0.078 0.000 0.883 151 E CB 0.153 29.824 29.700 -0.049 0.000 1.024 151 E HN 0.351 nan 8.360 nan 0.000 0.470 152 S N 2.004 117.716 115.700 0.019 0.000 2.443 152 S HA 0.063 4.541 4.470 0.012 0.000 0.284 152 S C 1.017 175.731 174.600 0.190 0.000 1.206 152 S CA -0.459 57.896 58.200 0.258 0.000 1.074 152 S CB 0.168 63.563 63.200 0.325 0.000 0.963 152 S HN 0.056 nan 8.310 nan 0.000 0.501 153 N N 4.138 122.971 118.700 0.222 0.000 2.216 153 N HA -0.077 4.671 4.740 0.012 0.000 0.183 153 N C 1.177 176.792 175.510 0.174 0.000 1.017 153 N CA 1.052 54.202 53.050 0.168 0.000 0.861 153 N CB -0.427 38.160 38.487 0.166 0.000 0.986 153 N HN 0.766 nan 8.380 nan 0.000 0.428 154 F N 1.826 121.817 119.950 0.068 0.000 2.149 154 F HA 0.108 4.643 4.527 0.013 0.000 0.294 154 F C 2.188 178.001 175.800 0.022 0.000 1.095 154 F CA 0.970 58.982 58.000 0.019 0.000 1.276 154 F CB -0.381 38.616 39.000 -0.005 0.000 1.023 154 F HN -0.004 nan 8.300 nan 0.000 0.480 155 A N 0.455 123.400 122.820 0.209 0.000 2.084 155 A HA -0.254 4.074 4.320 0.012 0.000 0.221 155 A C 2.291 179.880 177.584 0.008 0.000 1.161 155 A CA 1.967 54.054 52.037 0.085 0.000 0.653 155 A CB -0.901 18.188 19.000 0.149 0.000 0.802 155 A HN 0.543 nan 8.150 nan 0.000 0.457 156 R N -1.090 119.413 120.500 0.004 0.000 2.112 156 R HA 0.163 4.510 4.340 0.012 0.000 0.216 156 R C 2.313 178.578 176.300 -0.059 0.000 1.080 156 R CA 1.052 57.144 56.100 -0.015 0.000 0.996 156 R CB -0.298 30.009 30.300 0.012 0.000 0.902 156 R HN 0.400 nan 8.270 nan 0.000 0.449 157 A N 0.139 122.901 122.820 -0.098 0.000 1.877 157 A HA -0.222 4.105 4.320 0.012 0.000 0.216 157 A C 1.993 179.474 177.584 -0.172 0.000 1.186 157 A CA 1.307 53.265 52.037 -0.132 0.000 0.620 157 A CB -0.983 17.912 19.000 -0.176 0.000 0.822 157 A HN 0.573 nan 8.150 nan 0.000 0.443 158 Y N 0.439 120.461 120.300 -0.463 0.000 2.128 158 Y HA -0.161 4.396 4.550 0.013 0.000 0.284 158 Y C 2.711 178.479 175.900 -0.219 0.000 1.154 158 Y CA 1.441 59.281 58.100 -0.433 0.000 1.149 158 Y CB -0.282 37.821 38.460 -0.597 0.000 0.976 158 Y HN 0.351 nan 8.280 nan 0.000 0.505 159 A N 0.104 122.836 122.820 -0.146 0.000 1.958 159 A HA -0.269 4.058 4.320 0.012 0.000 0.221 159 A C 1.930 179.405 177.584 -0.182 0.000 1.178 159 A CA 2.287 54.232 52.037 -0.153 0.000 0.642 159 A CB -0.594 18.366 19.000 -0.068 0.000 0.816 159 A HN 0.685 nan 8.150 nan 0.000 0.453 160 E N -2.184 117.922 120.200 -0.157 0.000 2.472 160 E HA 0.316 4.674 4.350 0.012 0.000 0.196 160 E C 0.625 177.150 176.600 -0.125 0.000 1.033 160 E CA 0.229 56.558 56.400 -0.118 0.000 0.886 160 E CB 0.180 29.836 29.700 -0.073 0.000 0.944 160 E HN 0.759 nan 8.360 nan 0.000 0.492 161 G N 2.940 111.631 108.800 -0.181 0.000 2.520 161 G HA2 -0.222 3.746 3.960 0.012 0.000 0.264 161 G HA3 -0.222 3.746 3.960 0.012 0.000 0.264 161 G C 0.150 175.026 174.900 -0.041 0.000 1.140 161 G CA 0.154 45.163 45.100 -0.151 0.000 1.012 161 G HN 0.312 nan 8.290 nan 0.000 0.511 162 I N -1.217 119.342 120.570 -0.019 0.000 2.836 162 I HA 0.488 4.665 4.170 0.012 0.000 0.285 162 I C 0.835 177.081 176.117 0.215 0.000 1.174 162 I CA -0.861 60.495 61.300 0.093 0.000 1.405 162 I CB 0.645 38.699 38.000 0.089 0.000 1.385 162 I HN 0.318 nan 8.210 nan 0.000 0.594 163 H N 5.333 124.482 119.070 0.133 0.000 2.722 163 H HA 0.227 4.791 4.556 0.012 0.000 0.328 163 H C 0.787 176.192 175.328 0.130 0.000 1.067 163 H CA 0.101 56.221 56.048 0.122 0.000 1.447 163 H CB 1.033 30.820 29.762 0.042 0.000 1.469 163 H HN 0.749 nan 8.280 nan 0.000 0.544 164 R N 1.929 122.270 120.500 -0.265 0.000 2.196 164 R HA -0.229 4.119 4.340 0.012 0.000 0.259 164 R C 1.751 177.757 176.300 -0.490 0.000 1.154 164 R CA 2.323 58.008 56.100 -0.692 0.000 0.976 164 R CB -0.606 29.407 30.300 -0.478 0.000 0.888 164 R HN 0.572 nan 8.270 nan 0.000 0.453 165 T N 1.210 115.760 114.554 -0.007 0.000 2.614 165 T HA -0.127 4.230 4.350 0.012 0.000 0.263 165 T C 1.547 176.271 174.700 0.039 0.000 1.055 165 T CA 1.070 63.217 62.100 0.078 0.000 1.162 165 T CB -0.189 68.794 68.868 0.191 0.000 0.863 165 T HN 0.256 nan 8.240 nan 0.000 0.414 166 K N 0.274 120.701 120.400 0.045 0.000 2.412 166 K HA -0.228 4.099 4.320 0.012 0.000 0.202 166 K C 1.915 178.533 176.600 0.031 0.000 1.042 166 K CA 1.355 57.623 56.287 -0.032 0.000 0.934 166 K CB -0.451 32.114 32.500 0.109 0.000 0.742 166 K HN 0.437 nan 8.250 nan 0.000 0.492 167 Y N 1.038 121.345 120.300 0.011 0.000 2.114 167 Y HA -0.277 4.280 4.550 0.012 0.000 0.284 167 Y C 2.302 178.246 175.900 0.073 0.000 1.143 167 Y CA 1.042 59.245 58.100 0.170 0.000 1.135 167 Y CB -1.375 37.229 38.460 0.240 0.000 0.980 167 Y HN 0.353 nan 8.280 nan 0.000 0.499 168 W N 0.906 122.299 121.300 0.156 0.000 2.296 168 W HA -0.279 4.389 4.660 0.013 0.000 0.296 168 W C 1.419 177.970 176.519 0.053 0.000 1.220 168 W CA 1.608 58.955 57.345 0.003 0.000 1.223 168 W CB -1.082 28.301 29.460 -0.128 0.000 1.139 168 W HN 0.245 nan 8.180 nan 0.000 0.534 169 E N 0.806 120.761 120.200 -0.408 0.000 2.106 169 E HA -0.135 4.222 4.350 0.012 0.000 0.192 169 E C 2.376 178.934 176.600 -0.071 0.000 0.984 169 E CA 1.435 57.411 56.400 -0.705 0.000 0.806 169 E CB -0.192 28.888 29.700 -1.034 0.000 0.750 169 E HN 0.392 nan 8.360 nan 0.000 0.458 170 L N 0.177 121.443 121.223 0.073 0.000 2.463 170 L HA 0.077 4.424 4.340 0.012 0.000 0.219 170 L C 2.339 179.318 176.870 0.181 0.000 1.088 170 L CA 0.016 54.980 54.840 0.207 0.000 0.849 170 L CB 0.049 42.351 42.059 0.405 0.000 1.012 170 L HN 0.162 nan 8.230 nan 0.000 0.468 171 I N -3.420 117.175 120.570 0.041 0.000 3.059 171 I HA -0.171 4.006 4.170 0.012 0.000 0.270 171 I C 2.390 178.542 176.117 0.058 0.000 1.238 171 I CA 0.832 62.076 61.300 -0.094 0.000 1.478 171 I CB -0.267 37.535 38.000 -0.330 0.000 1.097 171 I HN 0.061 nan 8.210 nan 0.000 0.455 172 Y N 2.336 122.704 120.300 0.114 0.000 2.089 172 Y HA -0.199 4.359 4.550 0.013 0.000 0.282 172 Y C 2.502 178.492 175.900 0.150 0.000 1.139 172 Y CA 2.060 60.272 58.100 0.187 0.000 1.123 172 Y CB -0.010 38.630 38.460 0.300 0.000 0.980 172 Y HN 0.175 nan 8.280 nan 0.000 0.493 173 E N -0.036 120.377 120.200 0.355 0.000 2.208 173 E HA -0.158 4.199 4.350 0.012 0.000 0.193 173 E C 1.558 178.247 176.600 0.148 0.000 0.988 173 E CA 1.296 57.870 56.400 0.291 0.000 0.828 173 E CB -0.201 29.668 29.700 0.282 0.000 0.763 173 E HN 0.624 nan 8.360 nan 0.000 0.478 174 D N 0.237 120.697 120.400 0.099 0.000 2.123 174 D HA -0.094 4.554 4.640 0.012 0.000 0.200 174 D C 2.025 178.229 176.300 -0.161 0.000 0.976 174 D CA 0.719 54.737 54.000 0.030 0.000 0.831 174 D CB -0.426 40.413 40.800 0.064 0.000 0.974 174 D HN 0.130 nan 8.370 nan 0.000 0.469 175 C N 0.518 119.716 119.300 -0.171 0.000 2.436 175 C HA -0.088 4.380 4.460 0.012 0.000 0.277 175 C C 2.725 177.605 174.990 -0.183 0.000 1.241 175 C CA 0.412 59.294 59.018 -0.227 0.000 1.721 175 C CB -0.659 26.986 27.740 -0.159 0.000 2.043 175 C HN 0.371 nan 8.230 nan 0.000 0.472 176 M N 0.724 120.263 119.600 -0.102 0.000 2.073 176 M HA -0.164 4.324 4.480 0.012 0.000 0.258 176 M C 1.636 177.994 176.300 0.097 0.000 1.070 176 M CA 1.854 57.189 55.300 0.059 0.000 1.103 176 M CB -1.591 31.042 32.600 0.055 0.000 1.321 176 M HN 0.328 nan 8.290 nan 0.000 0.405 177 D N 0.248 120.687 120.400 0.065 0.000 2.311 177 D HA -0.109 4.539 4.640 0.012 0.000 0.212 177 D C 1.804 178.099 176.300 -0.008 0.000 0.972 177 D CA 0.614 54.663 54.000 0.081 0.000 0.887 177 D CB -0.032 40.859 40.800 0.152 0.000 0.915 177 D HN 0.159 nan 8.370 nan 0.000 0.497 178 L N 0.084 121.207 121.223 -0.166 0.000 2.130 178 L HA 0.111 4.459 4.340 0.012 0.000 0.200 178 L C 1.939 178.660 176.870 -0.249 0.000 1.075 178 L CA 1.131 55.814 54.840 -0.261 0.000 0.768 178 L CB -0.540 41.214 42.059 -0.509 0.000 0.933 178 L HN -0.046 nan 8.230 nan 0.000 0.451 179 I N -0.137 120.212 120.570 -0.368 0.000 2.454 179 I HA -0.242 3.935 4.170 0.012 0.000 0.254 179 I C 2.501 178.321 176.117 -0.494 0.000 1.156 179 I CA 0.937 61.917 61.300 -0.534 0.000 1.433 179 I CB -0.709 36.767 38.000 -0.873 0.000 1.082 179 I HN 0.302 nan 8.210 nan 0.000 0.432 180 A N 1.362 123.944 122.820 -0.396 0.000 1.855 180 A HA -0.189 4.138 4.320 0.012 0.000 0.215 180 A C 2.329 179.861 177.584 -0.088 0.000 1.191 180 A CA 1.711 53.650 52.037 -0.164 0.000 0.613 180 A CB -0.317 18.728 19.000 0.075 0.000 0.829 180 A HN 0.341 nan 8.150 nan 0.000 0.442 181 K N -0.889 119.472 120.400 -0.064 0.000 2.284 181 K HA 0.300 4.627 4.320 0.012 0.000 0.198 181 K C 1.711 178.264 176.600 -0.078 0.000 1.048 181 K CA 0.240 56.506 56.287 -0.035 0.000 0.987 181 K CB -0.194 32.338 32.500 0.053 0.000 0.800 181 K HN 0.323 nan 8.250 nan 0.000 0.486 182 L N 1.591 122.765 121.223 -0.082 0.000 2.082 182 L HA -0.259 4.088 4.340 0.012 0.000 0.223 182 L C -0.961 175.787 176.870 -0.203 0.000 1.086 182 L CA 1.964 56.753 54.840 -0.085 0.000 0.793 182 L CB -0.736 41.266 42.059 -0.094 0.000 0.896 182 L HN 0.181 nan 8.230 nan 0.000 0.441 183 P HA 0.001 nan 4.420 nan 0.000 0.230 183 P C 1.592 178.633 177.300 -0.431 0.000 1.168 183 P CA 0.889 63.497 63.100 -0.820 0.000 0.793 183 P CB -0.152 30.471 31.700 -1.794 0.000 0.851 184 C N -0.653 118.489 119.300 -0.262 0.000 2.440 184 C HA -0.043 4.424 4.460 0.012 0.000 0.278 184 C C 2.818 177.806 174.990 -0.005 0.000 1.295 184 C CA 0.645 59.602 59.018 -0.101 0.000 1.738 184 C CB -1.430 26.270 27.740 -0.066 0.000 1.987 184 C HN 0.101 nan 8.230 nan 0.000 0.492 185 V N 1.358 121.267 119.914 -0.009 0.000 2.453 185 V HA -0.139 3.989 4.120 0.012 0.000 0.247 185 V C 2.654 178.817 176.094 0.115 0.000 1.048 185 V CA 2.015 64.350 62.300 0.058 0.000 1.049 185 V CB -1.285 30.575 31.823 0.062 0.000 0.672 185 V HN 0.577 nan 8.190 nan 0.000 0.457 186 A N 0.543 123.427 122.820 0.107 0.000 1.845 186 A HA -0.105 4.222 4.320 0.012 0.000 0.215 186 A C 2.482 180.329 177.584 0.437 0.000 1.195 186 A CA 2.112 54.294 52.037 0.242 0.000 0.616 186 A CB -1.079 18.110 19.000 0.315 0.000 0.832 186 A HN 0.559 nan 8.150 nan 0.000 0.443 187 A N -0.406 122.668 122.820 0.423 0.000 1.948 187 A HA -0.245 4.082 4.320 0.012 0.000 0.220 187 A C 2.113 179.878 177.584 0.302 0.000 1.177 187 A CA 2.329 54.592 52.037 0.376 0.000 0.636 187 A CB -0.456 18.721 19.000 0.295 0.000 0.815 187 A HN 0.569 nan 8.150 nan 0.000 0.449 188 K N -0.747 119.789 120.400 0.228 0.000 2.366 188 K HA 0.147 4.474 4.320 0.012 0.000 0.198 188 K C 1.538 178.251 176.600 0.189 0.000 1.044 188 K CA 0.658 57.050 56.287 0.174 0.000 0.973 188 K CB -0.194 32.373 32.500 0.112 0.000 0.767 188 K HN 0.533 nan 8.250 nan 0.000 0.475 189 I N -0.177 120.544 120.570 0.252 0.000 2.400 189 I HA -0.200 3.978 4.170 0.012 0.000 0.248 189 I C 1.851 178.123 176.117 0.258 0.000 1.109 189 I CA 0.568 62.008 61.300 0.233 0.000 1.425 189 I CB -0.198 37.944 38.000 0.237 0.000 1.094 189 I HN 0.154 nan 8.210 nan 0.000 0.425 190 Y N 1.831 122.336 120.300 0.341 0.000 2.081 190 Y HA -0.347 4.210 4.550 0.012 0.000 0.280 190 Y C 2.725 178.648 175.900 0.040 0.000 1.163 190 Y CA 1.898 60.093 58.100 0.158 0.000 1.135 190 Y CB -0.213 38.218 38.460 -0.049 0.000 0.970 190 Y HN -0.054 nan 8.280 nan 0.000 0.498 191 R N 0.338 120.968 120.500 0.216 0.000 2.090 191 R HA -0.082 4.266 4.340 0.012 0.000 0.228 191 R C 1.844 178.143 176.300 -0.001 0.000 1.110 191 R CA 1.633 57.802 56.100 0.114 0.000 0.973 191 R CB -0.589 29.814 30.300 0.172 0.000 0.869 191 R HN 0.368 nan 8.270 nan 0.000 0.440 192 N N -0.656 118.044 118.700 0.001 0.000 2.443 192 N HA -0.108 4.640 4.740 0.012 0.000 0.184 192 N C 0.712 176.138 175.510 -0.141 0.000 1.037 192 N CA 0.580 53.609 53.050 -0.036 0.000 0.896 192 N CB 0.068 38.563 38.487 0.014 0.000 0.959 192 N HN 0.086 nan 8.380 nan 0.000 0.442 193 L N -1.321 119.726 121.223 -0.294 0.000 2.276 193 L HA 0.132 4.480 4.340 0.012 0.000 0.194 193 L C 0.898 177.506 176.870 -0.437 0.000 1.099 193 L CA 1.612 56.124 54.840 -0.547 0.000 0.800 193 L CB -0.821 40.512 42.059 -1.210 0.000 0.994 193 L HN 0.119 nan 8.230 nan 0.000 0.475 194 Y N -1.082 119.053 120.300 -0.277 0.000 2.524 194 Y HA 0.231 4.789 4.550 0.013 0.000 0.270 194 Y C 1.582 177.299 175.900 -0.305 0.000 1.094 194 Y CA -0.070 57.815 58.100 -0.358 0.000 1.276 194 Y CB -0.047 37.990 38.460 -0.704 0.000 1.130 194 Y HN 0.016 nan 8.280 nan 0.000 0.536 195 R N 1.180 121.600 120.500 -0.132 0.000 2.552 195 R HA 0.077 4.424 4.340 0.012 0.000 0.314 195 R C -0.209 176.063 176.300 -0.047 0.000 1.041 195 R CA -0.309 55.746 56.100 -0.075 0.000 1.076 195 R CB -0.679 29.610 30.300 -0.018 0.000 1.290 195 R HN 0.397 nan 8.270 nan 0.000 0.563 196 E N 0.985 121.150 120.200 -0.060 0.000 3.484 196 E HA -0.157 4.200 4.350 0.012 0.000 0.226 196 E C 0.519 177.101 176.600 -0.030 0.000 0.976 196 E CA 1.027 57.397 56.400 -0.049 0.000 0.922 196 E CB -0.311 29.359 29.700 -0.050 0.000 0.897 196 E HN 0.564 nan 8.360 nan 0.000 0.572 197 G N 2.776 111.564 108.800 -0.020 0.000 4.077 197 G HA2 -0.204 3.764 3.960 0.012 0.000 0.199 197 G HA3 -0.204 3.764 3.960 0.012 0.000 0.199 197 G C -0.090 174.809 174.900 -0.003 0.000 1.302 197 G CA -0.046 45.046 45.100 -0.012 0.000 0.918 197 G HN 0.729 nan 8.290 nan 0.000 0.369 198 S N 0.913 116.613 115.700 0.001 0.000 2.562 198 S HA 0.679 5.156 4.470 0.012 0.000 0.275 198 S C 0.348 174.960 174.600 0.020 0.000 1.281 198 S CA 0.655 58.859 58.200 0.007 0.000 1.045 198 S CB 1.874 65.077 63.200 0.004 0.000 0.962 198 S HN 1.208 nan 8.310 nan 0.000 0.503 199 S N 1.174 116.884 115.700 0.017 0.000 2.563 199 S HA 0.081 4.559 4.470 0.012 0.000 0.284 199 S C 1.089 175.708 174.600 0.032 0.000 1.331 199 S CA -0.446 57.767 58.200 0.023 0.000 1.047 199 S CB -0.415 62.794 63.200 0.015 0.000 0.859 199 S HN 0.854 nan 8.310 nan 0.000 0.514 200 I N 2.195 122.788 120.570 0.039 0.000 3.861 200 I HA 0.384 4.561 4.170 0.012 0.000 0.329 200 I C 1.185 177.319 176.117 0.027 0.000 1.321 200 I CA -0.072 61.255 61.300 0.046 0.000 1.126 200 I CB -1.229 36.811 38.000 0.067 0.000 1.018 200 I HN 0.810 nan 8.210 nan 0.000 0.407 201 G N 2.385 111.196 108.800 0.019 0.000 2.616 201 G HA2 -0.401 3.566 3.960 0.012 0.000 0.361 201 G HA3 -0.401 3.566 3.960 0.012 0.000 0.361 201 G C 0.578 175.483 174.900 0.008 0.000 1.361 201 G CA 0.793 45.900 45.100 0.012 0.000 0.969 201 G HN 1.108 nan 8.290 nan 0.000 0.528 202 A N -0.778 122.044 122.820 0.004 0.000 2.639 202 A HA 0.340 4.668 4.320 0.012 0.000 0.229 202 A C 0.474 178.057 177.584 -0.003 0.000 1.062 202 A CA 1.304 53.342 52.037 0.002 0.000 0.761 202 A CB -0.048 18.952 19.000 0.000 0.000 0.988 202 A HN 1.286 nan 8.150 nan 0.000 0.510 203 I N 1.333 121.905 120.570 0.004 0.000 2.439 203 I HA 0.170 4.348 4.170 0.012 0.000 0.283 203 I C -0.941 175.188 176.117 0.019 0.000 1.023 203 I CA -0.484 60.819 61.300 0.006 0.000 1.100 203 I CB 1.659 39.663 38.000 0.006 0.000 1.238 203 I HN 0.755 nan 8.210 nan 0.000 0.445 204 D N 4.840 125.254 120.400 0.024 0.000 2.441 204 D HA 0.129 4.777 4.640 0.012 0.000 0.221 204 D C 1.166 177.499 176.300 0.055 0.000 1.156 204 D CA -0.155 53.868 54.000 0.039 0.000 0.896 204 D CB 1.116 41.943 40.800 0.045 0.000 1.028 204 D HN 0.486 nan 8.370 nan 0.000 0.509 205 S N 3.646 119.374 115.700 0.048 0.000 2.453 205 S HA -0.306 4.171 4.470 0.012 0.000 0.250 205 S C 1.174 175.803 174.600 0.049 0.000 1.044 205 S CA 1.359 59.588 58.200 0.048 0.000 1.010 205 S CB -0.354 62.866 63.200 0.034 0.000 0.793 205 S HN 0.699 nan 8.310 nan 0.000 0.493 206 K N 0.427 120.860 120.400 0.054 0.000 2.373 206 K HA 0.386 4.713 4.320 0.012 0.000 0.202 206 K C 0.202 176.847 176.600 0.075 0.000 1.025 206 K CA -0.145 56.173 56.287 0.051 0.000 1.115 206 K CB 0.160 32.683 32.500 0.039 0.000 0.858 206 K HN 0.274 nan 8.250 nan 0.000 0.525 207 L N 1.875 123.160 121.223 0.103 0.000 2.488 207 L HA 0.240 4.587 4.340 0.012 0.000 0.249 207 L C 0.302 177.269 176.870 0.161 0.000 1.151 207 L CA -0.993 53.941 54.840 0.158 0.000 0.806 207 L CB 0.296 42.486 42.059 0.218 0.000 1.261 207 L HN 0.196 nan 8.230 nan 0.000 0.484 208 D N -1.857 118.667 120.400 0.208 0.000 2.326 208 D HA 0.008 4.655 4.640 0.012 0.000 0.251 208 D C 0.475 176.962 176.300 0.312 0.000 1.023 208 D CA -0.709 53.436 54.000 0.242 0.000 0.966 208 D CB 1.410 42.327 40.800 0.195 0.000 1.156 208 D HN 0.633 nan 8.370 nan 0.000 0.494 209 W N 1.700 123.091 121.300 0.152 0.000 2.318 209 W HA -0.237 4.430 4.660 0.012 0.000 0.313 209 W C 2.086 178.652 176.519 0.079 0.000 1.221 209 W CA 2.561 59.967 57.345 0.101 0.000 1.266 209 W CB -0.259 29.286 29.460 0.141 0.000 1.150 209 W HN 0.385 nan 8.180 nan 0.000 0.496 210 S N -1.748 114.194 115.700 0.403 0.000 2.414 210 S HA -0.199 4.278 4.470 0.012 0.000 0.227 210 S C 1.691 176.390 174.600 0.164 0.000 1.022 210 S CA 1.124 59.490 58.200 0.277 0.000 0.958 210 S CB -0.842 62.525 63.200 0.278 0.000 0.797 210 S HN 0.457 nan 8.310 nan 0.000 0.493 211 H N 1.852 120.967 119.070 0.075 0.000 2.293 211 H HA 0.009 4.572 4.556 0.012 0.000 0.300 211 H C 1.830 177.175 175.328 0.028 0.000 1.082 211 H CA 1.466 57.529 56.048 0.024 0.000 1.308 211 H CB -0.332 29.447 29.762 0.029 0.000 1.375 211 H HN 0.401 nan 8.280 nan 0.000 0.495 212 N N -0.556 118.124 118.700 -0.033 0.000 2.417 212 N HA -0.163 4.585 4.740 0.012 0.000 0.187 212 N C 1.434 176.909 175.510 -0.059 0.000 1.027 212 N CA 0.506 53.501 53.050 -0.091 0.000 0.891 212 N CB 0.002 38.472 38.487 -0.028 0.000 0.956 212 N HN 0.214 nan 8.380 nan 0.000 0.442 213 F N 0.867 120.669 119.950 -0.247 0.000 2.243 213 F HA 0.089 4.624 4.527 0.013 0.000 0.287 213 F C 2.400 178.082 175.800 -0.196 0.000 1.067 213 F CA 0.847 58.685 58.000 -0.269 0.000 1.304 213 F CB -0.931 37.846 39.000 -0.372 0.000 1.087 213 F HN -0.173 nan 8.300 nan 0.000 0.513 214 T N 1.115 115.592 114.554 -0.128 0.000 2.737 214 T HA -0.222 4.135 4.350 0.012 0.000 0.269 214 T C 1.756 176.419 174.700 -0.062 0.000 1.040 214 T CA 1.978 63.966 62.100 -0.188 0.000 1.142 214 T CB -0.499 68.224 68.868 -0.242 0.000 0.861 214 T HN 0.383 nan 8.240 nan 0.000 0.456 215 N N 0.158 118.774 118.700 -0.139 0.000 2.120 215 N HA 0.006 4.754 4.740 0.012 0.000 0.188 215 N C 1.766 177.256 175.510 -0.035 0.000 1.024 215 N CA 1.078 54.052 53.050 -0.127 0.000 0.852 215 N CB -0.113 38.224 38.487 -0.249 0.000 1.003 215 N HN 0.372 nan 8.380 nan 0.000 0.424 216 M N 0.161 119.762 119.600 0.002 0.000 2.541 216 M HA 0.056 4.543 4.480 0.012 0.000 0.252 216 M C 1.407 177.758 176.300 0.084 0.000 1.125 216 M CA 0.473 55.803 55.300 0.049 0.000 1.091 216 M CB 0.309 32.951 32.600 0.070 0.000 1.420 216 M HN 0.145 nan 8.290 nan 0.000 0.486 217 L N -0.470 120.788 121.223 0.059 0.000 2.446 217 L HA 0.144 4.491 4.340 0.012 0.000 0.219 217 L C 1.204 178.165 176.870 0.151 0.000 1.116 217 L CA 0.431 55.300 54.840 0.049 0.000 0.844 217 L CB 0.059 42.061 42.059 -0.095 0.000 0.970 217 L HN 0.552 nan 8.230 nan 0.000 0.457 218 G N -1.021 107.827 108.800 0.079 0.000 2.142 218 G HA2 -0.316 3.652 3.960 0.012 0.000 0.225 218 G HA3 -0.316 3.652 3.960 0.012 0.000 0.225 218 G C -0.272 174.538 174.900 -0.149 0.000 1.015 218 G CA -0.435 44.642 45.100 -0.039 0.000 0.716 218 G HN 0.239 nan 8.290 nan 0.000 0.508 219 Y N 0.716 121.006 120.300 -0.018 0.000 2.334 219 Y HA 0.490 5.047 4.550 0.011 0.000 0.336 219 Y C 1.624 177.558 175.900 0.057 0.000 0.960 219 Y CA 0.195 58.312 58.100 0.028 0.000 1.164 219 Y CB 1.908 40.456 38.460 0.146 0.000 1.155 219 Y HN 0.239 nan 8.280 nan 0.000 0.478 220 T N -2.362 112.276 114.554 0.140 0.000 3.054 220 T HA 0.057 4.414 4.350 0.012 0.000 0.255 220 T C 0.151 174.928 174.700 0.128 0.000 1.035 220 T CA -0.260 61.901 62.100 0.101 0.000 0.941 220 T CB 0.103 68.992 68.868 0.035 0.000 1.026 220 T HN 0.465 nan 8.240 nan 0.000 0.533 221 D N 1.573 122.080 120.400 0.179 0.000 2.339 221 D HA 0.392 5.040 4.640 0.012 0.000 0.256 221 D C 1.464 177.849 176.300 0.141 0.000 1.214 221 D CA 0.164 54.264 54.000 0.167 0.000 0.877 221 D CB 1.621 42.554 40.800 0.222 0.000 1.111 221 D HN 0.240 nan 8.370 nan 0.000 0.478 222 A N 4.769 127.641 122.820 0.087 0.000 1.958 222 A HA -0.248 4.080 4.320 0.012 0.000 0.221 222 A C 1.934 179.495 177.584 -0.038 0.000 1.178 222 A CA 1.390 53.446 52.037 0.033 0.000 0.642 222 A CB -0.234 18.776 19.000 0.017 0.000 0.816 222 A HN 0.640 nan 8.150 nan 0.000 0.453 223 Q N -2.096 117.680 119.800 -0.041 0.000 2.230 223 Q HA -0.068 4.279 4.340 0.012 0.000 0.202 223 Q C 1.713 177.443 176.000 -0.450 0.000 0.963 223 Q CA 0.999 56.704 55.803 -0.163 0.000 0.866 223 Q CB -0.268 28.471 28.738 0.001 0.000 0.931 223 Q HN 0.773 nan 8.270 nan 0.000 0.452 224 F N 1.209 120.712 119.950 -0.744 0.000 2.748 224 F HA 0.003 4.537 4.527 0.011 0.000 0.299 224 F C 1.302 176.843 175.800 -0.432 0.000 1.154 224 F CA 0.913 58.365 58.000 -0.913 0.000 1.446 224 F CB 0.138 38.796 39.000 -0.570 0.000 1.112 224 F HN -0.114 nan 8.300 nan 0.000 0.584 225 T N -0.980 113.354 114.554 -0.367 0.000 3.081 225 T HA 0.027 4.385 4.350 0.012 0.000 0.250 225 T C 1.608 176.179 174.700 -0.214 0.000 1.100 225 T CA 0.287 62.185 62.100 -0.336 0.000 1.038 225 T CB 0.108 68.933 68.868 -0.071 0.000 0.962 225 T HN 0.121 nan 8.240 nan 0.000 0.516 226 E N 1.544 121.649 120.200 -0.159 0.000 2.033 226 E HA 0.067 4.425 4.350 0.012 0.000 0.189 226 E C 2.145 178.749 176.600 0.006 0.000 0.979 226 E CA 0.443 56.834 56.400 -0.015 0.000 0.802 226 E CB -0.663 29.091 29.700 0.091 0.000 0.763 226 E HN 0.316 nan 8.360 nan 0.000 0.449 227 L N 0.857 122.033 121.223 -0.078 0.000 2.089 227 L HA -0.203 4.144 4.340 0.012 0.000 0.213 227 L C 2.391 179.090 176.870 -0.286 0.000 1.079 227 L CA 1.859 56.466 54.840 -0.388 0.000 0.758 227 L CB -0.541 41.170 42.059 -0.581 0.000 0.891 227 L HN 0.126 nan 8.230 nan 0.000 0.433 228 M N -0.606 118.765 119.600 -0.381 0.000 2.086 228 M HA -0.177 4.311 4.480 0.012 0.000 0.261 228 M C 2.372 178.639 176.300 -0.056 0.000 1.067 228 M CA 1.734 56.828 55.300 -0.343 0.000 1.116 228 M CB -0.283 31.932 32.600 -0.642 0.000 1.348 228 M HN 0.175 nan 8.290 nan 0.000 0.407 229 R N -0.444 120.039 120.500 -0.028 0.000 2.094 229 R HA -0.198 4.149 4.340 0.012 0.000 0.239 229 R C 2.181 178.529 176.300 0.081 0.000 1.137 229 R CA 1.901 58.042 56.100 0.070 0.000 0.943 229 R CB -1.197 29.136 30.300 0.054 0.000 0.850 229 R HN 0.357 nan 8.270 nan 0.000 0.433 230 L N 0.106 121.363 121.223 0.056 0.000 2.012 230 L HA -0.231 4.117 4.340 0.012 0.000 0.210 230 L C 2.218 179.132 176.870 0.073 0.000 1.073 230 L CA 1.701 56.575 54.840 0.057 0.000 0.748 230 L CB -0.629 41.470 42.059 0.066 0.000 0.891 230 L HN 0.160 nan 8.230 nan 0.000 0.431 231 Y N -1.009 119.264 120.300 -0.046 0.000 2.145 231 Y HA -0.255 4.302 4.550 0.012 0.000 0.286 231 Y C 2.151 178.142 175.900 0.151 0.000 1.145 231 Y CA 1.701 59.813 58.100 0.020 0.000 1.148 231 Y CB -0.156 38.231 38.460 -0.122 0.000 0.981 231 Y HN 0.161 nan 8.280 nan 0.000 0.507 232 L N -0.019 121.339 121.223 0.224 0.000 2.362 232 L HA -0.156 4.191 4.340 0.012 0.000 0.219 232 L C 2.237 179.170 176.870 0.105 0.000 1.134 232 L CA 1.912 56.883 54.840 0.219 0.000 0.807 232 L CB -0.988 41.272 42.059 0.334 0.000 0.927 232 L HN 0.283 nan 8.230 nan 0.000 0.447 233 T N -0.558 114.022 114.554 0.044 0.000 2.894 233 T HA 0.007 4.364 4.350 0.012 0.000 0.258 233 T C 1.713 176.347 174.700 -0.110 0.000 1.043 233 T CA 1.343 63.410 62.100 -0.054 0.000 1.141 233 T CB -0.033 68.799 68.868 -0.061 0.000 0.873 233 T HN 0.465 nan 8.240 nan 0.000 0.449 234 I N -0.976 119.527 120.570 -0.112 0.000 3.728 234 I HA 0.222 4.399 4.170 0.012 0.000 0.307 234 I C 0.948 176.810 176.117 -0.424 0.000 1.276 234 I CA 0.697 61.882 61.300 -0.191 0.000 1.285 234 I CB -0.403 37.467 38.000 -0.217 0.000 1.038 234 I HN 0.131 nan 8.210 nan 0.000 0.445 235 H N 0.471 119.373 119.070 -0.280 0.000 2.568 235 H HA 0.336 4.899 4.556 0.012 0.000 0.302 235 H C 1.616 176.946 175.328 0.004 0.000 1.065 235 H CA 0.005 55.840 56.048 -0.354 0.000 1.140 235 H CB 0.356 29.609 29.762 -0.849 0.000 1.474 235 H HN 0.259 nan 8.280 nan 0.000 0.545 236 S N -0.580 115.202 115.700 0.137 0.000 2.310 236 S HA -0.020 4.457 4.470 0.012 0.000 0.205 236 S C 0.566 175.355 174.600 0.315 0.000 1.020 236 S CA 0.405 58.733 58.200 0.212 0.000 0.939 236 S CB 0.398 63.682 63.200 0.141 0.000 0.919 236 S HN 0.424 nan 8.310 nan 0.000 0.501 237 D N 0.086 120.733 120.400 0.412 0.000 2.375 237 D HA 0.248 4.895 4.640 0.012 0.000 0.247 237 D C -1.376 175.158 176.300 0.390 0.000 1.061 237 D CA -0.144 54.109 54.000 0.421 0.000 0.834 237 D CB 1.117 42.187 40.800 0.450 0.000 1.247 237 D HN 0.345 nan 8.370 nan 0.000 0.489 238 H N 4.399 123.578 119.070 0.182 0.000 2.490 238 H HA 0.095 4.658 4.556 0.013 0.000 0.230 238 H C -0.020 175.318 175.328 0.016 0.000 1.417 238 H CA -0.335 55.764 56.048 0.085 0.000 1.449 238 H CB 0.522 30.367 29.762 0.138 0.000 1.649 238 H HN 0.805 nan 8.280 nan 0.000 0.519 239 E N -0.000 120.145 120.200 -0.092 0.000 6.621 239 E HA -0.266 4.091 4.350 0.012 0.000 0.170 239 E C 0.466 176.754 176.600 -0.519 0.000 1.500 239 E CA 1.203 57.461 56.400 -0.238 0.000 2.608 239 E CB -0.996 28.525 29.700 -0.299 0.000 1.864 239 E HN 0.513 nan 8.360 nan 0.000 0.419 240 G N -0.523 107.673 108.800 -1.007 0.000 2.408 240 G HA2 0.039 4.006 3.960 0.012 0.000 0.215 240 G HA3 0.039 4.006 3.960 0.012 0.000 0.215 240 G C 1.368 175.914 174.900 -0.590 0.000 1.156 240 G CA 0.978 45.196 45.100 -1.469 0.000 0.793 240 G HN 0.781 nan 8.290 nan 0.000 0.535 241 G N 1.496 110.034 108.800 -0.436 0.000 2.529 241 G HA2 -0.263 3.705 3.960 0.012 0.000 0.219 241 G HA3 -0.263 3.705 3.960 0.012 0.000 0.219 241 G C 0.975 175.775 174.900 -0.166 0.000 1.177 241 G CA 0.862 45.776 45.100 -0.311 0.000 0.773 241 G HN 0.789 nan 8.290 nan 0.000 0.573 242 N N -0.282 118.366 118.700 -0.086 0.000 2.283 242 N HA 0.098 4.845 4.740 0.012 0.000 0.236 242 N C 1.232 176.739 175.510 -0.004 0.000 1.252 242 N CA 0.439 53.469 53.050 -0.033 0.000 0.856 242 N CB 0.781 39.348 38.487 0.133 0.000 1.099 242 N HN 0.019 nan 8.380 nan 0.000 0.444 243 V N 1.235 121.046 119.914 -0.172 0.000 2.217 243 V HA -0.357 3.770 4.120 0.012 0.000 0.248 243 V C 2.577 178.694 176.094 0.037 0.000 1.050 243 V CA 2.607 64.817 62.300 -0.151 0.000 1.007 243 V CB -1.571 30.011 31.823 -0.402 0.000 0.639 243 V HN 0.970 nan 8.190 nan 0.000 0.452 244 S N 1.071 116.873 115.700 0.169 0.000 2.400 244 S HA -0.151 4.326 4.470 0.012 0.000 0.232 244 S C 1.965 176.698 174.600 0.223 0.000 1.025 244 S CA 1.514 59.835 58.200 0.201 0.000 0.993 244 S CB -0.606 62.704 63.200 0.184 0.000 0.808 244 S HN 0.692 nan 8.310 nan 0.000 0.478 245 A N 1.640 124.603 122.820 0.239 0.000 1.855 245 A HA -0.012 4.315 4.320 0.012 0.000 0.213 245 A C 2.184 179.960 177.584 0.319 0.000 1.195 245 A CA 1.248 53.449 52.037 0.274 0.000 0.610 245 A CB -1.339 17.755 19.000 0.157 0.000 0.837 245 A HN 0.744 nan 8.150 nan 0.000 0.444 246 H N -0.481 118.641 119.070 0.087 0.000 2.387 246 H HA -0.121 4.443 4.556 0.012 0.000 0.299 246 H C 2.057 177.492 175.328 0.179 0.000 1.099 246 H CA 1.658 57.771 56.048 0.107 0.000 1.315 246 H CB 0.171 29.927 29.762 -0.011 0.000 1.380 246 H HN 0.440 nan 8.280 nan 0.000 0.513 247 T N -0.151 114.454 114.554 0.085 0.000 2.652 247 T HA -0.222 4.136 4.350 0.012 0.000 0.267 247 T C 2.386 177.142 174.700 0.092 0.000 1.039 247 T CA 1.864 63.969 62.100 0.009 0.000 1.153 247 T CB -0.446 68.430 68.868 0.014 0.000 0.863 247 T HN 0.559 nan 8.240 nan 0.000 0.428 248 S N 1.138 116.949 115.700 0.186 0.000 2.368 248 S HA -0.233 4.244 4.470 0.012 0.000 0.225 248 S C 1.945 176.662 174.600 0.195 0.000 1.030 248 S CA 1.835 60.156 58.200 0.202 0.000 0.999 248 S CB -0.795 62.571 63.200 0.278 0.000 0.844 248 S HN 0.700 nan 8.310 nan 0.000 0.459 249 H N 1.078 120.274 119.070 0.210 0.000 2.352 249 H HA 0.015 4.578 4.556 0.012 0.000 0.299 249 H C 1.880 177.319 175.328 0.185 0.000 1.097 249 H CA 1.736 57.939 56.048 0.259 0.000 1.311 249 H CB -0.560 29.451 29.762 0.414 0.000 1.377 249 H HN 0.360 nan 8.280 nan 0.000 0.504 250 L N -0.078 121.211 121.223 0.110 0.000 1.925 250 L HA -0.132 4.215 4.340 0.012 0.000 0.215 250 L C 2.387 179.245 176.870 -0.022 0.000 1.082 250 L CA 1.799 56.642 54.840 0.004 0.000 0.764 250 L CB -1.056 40.970 42.059 -0.055 0.000 0.887 250 L HN 0.255 nan 8.230 nan 0.000 0.432 251 V N 0.517 120.434 119.914 0.005 0.000 2.828 251 V HA -0.187 3.940 4.120 0.012 0.000 0.260 251 V C 2.508 178.609 176.094 0.012 0.000 1.101 251 V CA 1.378 63.686 62.300 0.013 0.000 1.123 251 V CB -1.705 30.136 31.823 0.030 0.000 0.704 251 V HN 0.690 nan 8.190 nan 0.000 0.493 252 G N 0.640 109.440 108.800 -0.000 0.000 2.433 252 G HA2 -0.288 3.679 3.960 0.012 0.000 0.216 252 G HA3 -0.288 3.679 3.960 0.012 0.000 0.216 252 G C 1.824 176.697 174.900 -0.046 0.000 1.186 252 G CA 1.237 46.321 45.100 -0.027 0.000 0.779 252 G HN 0.670 nan 8.290 nan 0.000 0.543 253 S N 0.577 116.226 115.700 -0.086 0.000 2.507 253 S HA 0.322 4.799 4.470 0.012 0.000 0.235 253 S C 1.914 176.516 174.600 0.002 0.000 0.988 253 S CA 1.116 59.284 58.200 -0.054 0.000 0.944 253 S CB -0.109 63.040 63.200 -0.086 0.000 0.762 253 S HN 0.603 nan 8.310 nan 0.000 0.526 254 A N 0.989 123.809 122.820 -0.000 0.000 2.532 254 A HA 0.600 4.928 4.320 0.012 0.000 0.273 254 A C 1.112 178.702 177.584 0.010 0.000 1.342 254 A CA -0.400 51.645 52.037 0.014 0.000 0.929 254 A CB -0.886 18.123 19.000 0.014 0.000 1.051 254 A HN 0.648 nan 8.150 nan 0.000 0.521 255 L N -0.635 120.598 121.223 0.016 0.000 4.269 255 L HA -0.262 4.085 4.340 0.012 0.000 0.431 255 L C 0.206 177.107 176.870 0.052 0.000 1.139 255 L CA 0.520 55.373 54.840 0.021 0.000 0.982 255 L CB -2.296 39.711 42.059 -0.086 0.000 1.915 255 L HN 0.519 nan 8.230 nan 0.000 1.015 256 S N -0.138 115.589 115.700 0.045 0.000 2.565 256 S HA 0.361 4.839 4.470 0.012 0.000 0.276 256 S C 0.258 174.910 174.600 0.086 0.000 1.326 256 S CA -0.527 57.722 58.200 0.080 0.000 1.045 256 S CB 1.451 64.691 63.200 0.066 0.000 0.918 256 S HN 0.377 nan 8.310 nan 0.000 0.505 257 D N 1.456 121.948 120.400 0.153 0.000 2.371 257 D HA 0.215 4.862 4.640 0.012 0.000 0.242 257 D C -1.771 174.572 176.300 0.071 0.000 1.218 257 D CA -1.480 52.605 54.000 0.143 0.000 0.945 257 D CB -0.200 40.792 40.800 0.321 0.000 1.137 257 D HN 0.128 nan 8.370 nan 0.000 0.464 258 P HA -0.252 nan 4.420 nan 0.000 0.217 258 P C 0.961 178.274 177.300 0.021 0.000 1.158 258 P CA 1.702 64.763 63.100 -0.066 0.000 0.887 258 P CB -0.197 31.367 31.700 -0.228 0.000 0.792 259 Y N -1.117 119.240 120.300 0.095 0.000 2.092 259 Y HA -0.139 4.419 4.550 0.012 0.000 0.282 259 Y C 2.504 178.493 175.900 0.149 0.000 1.126 259 Y CA 0.668 58.849 58.100 0.135 0.000 1.111 259 Y CB -1.524 37.003 38.460 0.111 0.000 0.987 259 Y HN -0.219 nan 8.280 nan 0.000 0.489 260 L N -0.121 121.282 121.223 0.301 0.000 2.064 260 L HA -0.296 4.052 4.340 0.012 0.000 0.216 260 L C 2.512 179.469 176.870 0.145 0.000 1.077 260 L CA 2.332 57.282 54.840 0.182 0.000 0.766 260 L CB -1.156 40.993 42.059 0.150 0.000 0.890 260 L HN 0.367 nan 8.230 nan 0.000 0.435 261 S N -2.149 113.642 115.700 0.152 0.000 2.528 261 S HA -0.083 4.394 4.470 0.012 0.000 0.219 261 S C 1.885 176.606 174.600 0.202 0.000 0.985 261 S CA -0.056 58.223 58.200 0.131 0.000 0.914 261 S CB -0.406 62.845 63.200 0.085 0.000 0.776 261 S HN 0.337 nan 8.310 nan 0.000 0.526 262 F N 2.830 122.803 119.950 0.039 0.000 2.094 262 F HA 0.357 4.892 4.527 0.012 0.000 0.291 262 F C 2.463 178.290 175.800 0.046 0.000 1.109 262 F CA 0.652 58.675 58.000 0.038 0.000 1.221 262 F CB -1.174 37.834 39.000 0.014 0.000 1.014 262 F HN 0.255 nan 8.300 nan 0.000 0.473 263 A N 0.876 123.709 122.820 0.023 0.000 1.917 263 A HA -0.168 4.160 4.320 0.012 0.000 0.219 263 A C 2.468 179.968 177.584 -0.140 0.000 1.182 263 A CA 2.433 54.382 52.037 -0.147 0.000 0.633 263 A CB -1.689 17.323 19.000 0.019 0.000 0.819 263 A HN 0.557 nan 8.150 nan 0.000 0.448 264 A N -0.202 122.593 122.820 -0.041 0.000 1.927 264 A HA 0.011 4.338 4.320 0.012 0.000 0.220 264 A C 2.526 180.071 177.584 -0.065 0.000 1.185 264 A CA 2.629 54.644 52.037 -0.036 0.000 0.639 264 A CB -1.125 17.877 19.000 0.003 0.000 0.820 264 A HN 1.246 nan 8.150 nan 0.000 0.451 265 A N -1.187 121.592 122.820 -0.068 0.000 1.933 265 A HA -0.079 4.249 4.320 0.012 0.000 0.218 265 A C 2.071 179.574 177.584 -0.136 0.000 1.175 265 A CA 1.739 53.744 52.037 -0.053 0.000 0.628 265 A CB -0.450 18.568 19.000 0.030 0.000 0.814 265 A HN 0.460 nan 8.150 nan 0.000 0.444 266 M N 0.112 119.532 119.600 -0.300 0.000 2.632 266 M HA -0.055 4.433 4.480 0.012 0.000 0.256 266 M C 0.949 177.126 176.300 -0.205 0.000 1.080 266 M CA 0.855 55.954 55.300 -0.335 0.000 1.084 266 M CB -1.132 31.174 32.600 -0.489 0.000 1.439 266 M HN 0.555 nan 8.290 nan 0.000 0.509 267 N N -0.634 117.977 118.700 -0.148 0.000 2.322 267 N HA 0.042 4.790 4.740 0.012 0.000 0.181 267 N C 1.802 177.270 175.510 -0.070 0.000 1.088 267 N CA 0.323 53.309 53.050 -0.106 0.000 0.885 267 N CB 0.306 38.744 38.487 -0.082 0.000 1.013 267 N HN 0.343 nan 8.380 nan 0.000 0.472 268 G N 1.261 110.028 108.800 -0.054 0.000 2.403 268 G HA2 -0.142 3.826 3.960 0.012 0.000 0.216 268 G HA3 -0.142 3.826 3.960 0.012 0.000 0.216 268 G C 1.395 176.340 174.900 0.074 0.000 1.154 268 G CA 0.312 45.409 45.100 -0.005 0.000 0.784 268 G HN 0.124 nan 8.290 nan 0.000 0.538 269 L N 0.771 122.006 121.223 0.020 0.000 2.416 269 L HA 0.499 4.847 4.340 0.012 0.000 0.216 269 L C 2.757 179.536 176.870 -0.151 0.000 1.098 269 L CA 1.305 56.100 54.840 -0.075 0.000 0.840 269 L CB -0.301 41.583 42.059 -0.291 0.000 0.981 269 L HN 0.156 nan 8.230 nan 0.000 0.462 270 A N 0.000 122.738 122.820 -0.137 0.000 2.125 270 A HA 0.113 4.440 4.320 0.012 0.000 0.219 270 A C 1.530 179.046 177.584 -0.114 0.000 1.156 270 A CA 0.675 52.614 52.037 -0.163 0.000 0.671 270 A CB -1.578 17.315 19.000 -0.177 0.000 0.794 270 A HN 0.447 nan 8.150 nan 0.000 0.459 271 G N 0.170 108.946 108.800 -0.039 0.000 2.305 271 G HA2 0.321 4.288 3.960 0.012 0.000 0.243 271 G HA3 0.321 4.288 3.960 0.012 0.000 0.243 271 G C -1.115 173.794 174.900 0.014 0.000 1.288 271 G CA -0.445 44.651 45.100 -0.006 0.000 0.901 271 G HN 0.202 nan 8.290 nan 0.000 0.516 272 P HA -0.091 nan 4.420 nan 0.000 0.221 272 P C 1.520 178.850 177.300 0.049 0.000 1.145 272 P CA 0.367 63.482 63.100 0.025 0.000 0.795 272 P CB 0.285 31.997 31.700 0.020 0.000 0.775 273 L N -2.717 118.533 121.223 0.045 0.000 2.567 273 L HA 0.090 4.437 4.340 0.012 0.000 0.225 273 L C 2.054 178.986 176.870 0.102 0.000 1.119 273 L CA 1.036 55.905 54.840 0.048 0.000 0.871 273 L CB -1.111 40.950 42.059 0.005 0.000 1.036 273 L HN 0.023 nan 8.230 nan 0.000 0.459 274 H N -1.246 117.804 119.070 -0.034 0.000 2.323 274 H HA 0.318 4.881 4.556 0.013 0.000 0.331 274 H C 1.683 176.986 175.328 -0.042 0.000 1.214 274 H CA 1.400 57.416 56.048 -0.054 0.000 1.824 274 H CB -0.113 29.587 29.762 -0.104 0.000 1.526 274 H HN 0.037 nan 8.280 nan 0.000 0.625 275 G N -0.304 108.453 108.800 -0.073 0.000 2.748 275 G HA2 -0.039 3.928 3.960 0.012 0.000 0.204 275 G HA3 -0.039 3.928 3.960 0.012 0.000 0.204 275 G C 1.368 176.280 174.900 0.019 0.000 1.095 275 G CA 0.169 45.138 45.100 -0.219 0.000 0.775 275 G HN 0.309 nan 8.290 nan 0.000 0.531 276 L N 1.659 122.886 121.223 0.007 0.000 2.357 276 L HA -0.007 4.341 4.340 0.012 0.000 0.220 276 L C 2.648 179.592 176.870 0.124 0.000 1.123 276 L CA 1.489 56.359 54.840 0.049 0.000 0.782 276 L CB -0.086 41.972 42.059 -0.001 0.000 0.910 276 L HN 0.252 nan 8.230 nan 0.000 0.442 277 A N -1.981 120.925 122.820 0.144 0.000 2.251 277 A HA 0.012 4.339 4.320 0.012 0.000 0.209 277 A C 1.921 179.634 177.584 0.214 0.000 1.187 277 A CA 0.182 52.316 52.037 0.161 0.000 0.823 277 A CB -0.581 18.506 19.000 0.144 0.000 0.846 277 A HN 0.505 nan 8.150 nan 0.000 0.486 278 N N 0.314 119.175 118.700 0.267 0.000 1.997 278 N HA -0.281 4.466 4.740 0.012 0.000 0.198 278 N C 1.934 177.647 175.510 0.338 0.000 1.070 278 N CA 1.941 55.191 53.050 0.333 0.000 0.864 278 N CB -0.295 38.440 38.487 0.413 0.000 1.066 278 N HN 0.730 nan 8.380 nan 0.000 0.425 279 Q N 0.938 120.933 119.800 0.325 0.000 2.224 279 Q HA -0.202 4.145 4.340 0.012 0.000 0.213 279 Q C 0.684 176.772 176.000 0.147 0.000 0.998 279 Q CA 1.774 57.688 55.803 0.185 0.000 0.895 279 Q CB -0.023 28.824 28.738 0.182 0.000 0.926 279 Q HN 0.480 nan 8.270 nan 0.000 0.417 280 E N -0.669 119.632 120.200 0.168 0.000 2.451 280 E HA 0.048 4.406 4.350 0.012 0.000 0.194 280 E C 1.181 177.880 176.600 0.165 0.000 1.027 280 E CA 0.103 56.596 56.400 0.155 0.000 0.914 280 E CB 0.709 30.483 29.700 0.123 0.000 1.054 280 E HN 0.231 nan 8.360 nan 0.000 0.461 281 V N 0.309 120.345 119.914 0.204 0.000 2.825 281 V HA -0.063 4.065 4.120 0.012 0.000 0.246 281 V C 1.840 178.115 176.094 0.302 0.000 1.068 281 V CA 0.540 62.983 62.300 0.238 0.000 1.088 281 V CB -0.118 31.851 31.823 0.244 0.000 0.733 281 V HN 0.174 nan 8.190 nan 0.000 0.468 282 L N -0.611 120.762 121.223 0.250 0.000 2.492 282 L HA 0.087 4.435 4.340 0.012 0.000 0.223 282 L C 2.068 179.038 176.870 0.166 0.000 1.132 282 L CA 1.044 56.008 54.840 0.207 0.000 0.850 282 L CB -0.166 42.001 42.059 0.180 0.000 0.966 282 L HN 0.082 nan 8.230 nan 0.000 0.454 283 V N -1.548 118.477 119.914 0.185 0.000 2.244 283 V HA -0.295 3.832 4.120 0.012 0.000 0.244 283 V C 1.908 178.162 176.094 0.266 0.000 1.042 283 V CA 1.876 64.286 62.300 0.183 0.000 1.006 283 V CB -0.540 31.377 31.823 0.157 0.000 0.641 283 V HN 0.684 nan 8.190 nan 0.000 0.446 284 W N -0.535 120.833 121.300 0.114 0.000 2.632 284 W HA -0.072 4.595 4.660 0.012 0.000 0.248 284 W C 1.604 178.222 176.519 0.165 0.000 1.259 284 W CA 0.725 58.160 57.345 0.151 0.000 1.288 284 W CB 0.070 29.617 29.460 0.145 0.000 1.136 284 W HN 0.152 nan 8.180 nan 0.000 0.640 285 L N -0.686 120.740 121.223 0.339 0.000 2.585 285 L HA 0.122 4.470 4.340 0.012 0.000 0.226 285 L C 1.914 178.839 176.870 0.091 0.000 1.113 285 L CA 1.262 56.236 54.840 0.223 0.000 0.876 285 L CB -0.828 41.393 42.059 0.269 0.000 1.072 285 L HN -0.195 nan 8.230 nan 0.000 0.468 286 T N -2.027 112.580 114.554 0.088 0.000 3.037 286 T HA -0.006 4.352 4.350 0.012 0.000 0.251 286 T C 1.601 176.299 174.700 -0.003 0.000 1.079 286 T CA 0.356 62.474 62.100 0.030 0.000 1.067 286 T CB 0.462 69.352 68.868 0.037 0.000 0.948 286 T HN 0.066 nan 8.240 nan 0.000 0.496 287 Q N 0.565 120.381 119.800 0.026 0.000 2.376 287 Q HA 0.283 4.631 4.340 0.012 0.000 0.206 287 Q C 1.936 177.820 176.000 -0.193 0.000 0.921 287 Q CA 0.161 55.970 55.803 0.010 0.000 0.911 287 Q CB -0.339 28.504 28.738 0.175 0.000 1.032 287 Q HN 0.298 nan 8.270 nan 0.000 0.510 288 L N 0.362 121.407 121.223 -0.297 0.000 2.007 288 L HA -0.098 4.249 4.340 0.012 0.000 0.205 288 L C 1.849 178.518 176.870 -0.336 0.000 1.073 288 L CA 1.959 56.490 54.840 -0.514 0.000 0.744 288 L CB -1.005 40.797 42.059 -0.429 0.000 0.898 288 L HN 0.105 nan 8.230 nan 0.000 0.435 289 Q N -0.306 119.391 119.800 -0.171 0.000 2.376 289 Q HA -0.202 4.145 4.340 0.012 0.000 0.211 289 Q C 2.077 178.003 176.000 -0.124 0.000 0.986 289 Q CA 1.497 57.229 55.803 -0.117 0.000 0.886 289 Q CB -0.139 28.569 28.738 -0.050 0.000 0.927 289 Q HN 0.490 nan 8.270 nan 0.000 0.457 290 K N -0.567 119.747 120.400 -0.144 0.000 2.214 290 K HA -0.005 4.323 4.320 0.012 0.000 0.210 290 K C 1.467 177.945 176.600 -0.204 0.000 1.036 290 K CA 0.899 57.105 56.287 -0.134 0.000 0.958 290 K CB 0.069 32.519 32.500 -0.083 0.000 0.973 290 K HN 0.133 nan 8.250 nan 0.000 0.466 291 E N 0.209 120.237 120.200 -0.286 0.000 2.442 291 E HA 0.000 4.358 4.350 0.012 0.000 0.195 291 E C 1.238 177.580 176.600 -0.431 0.000 1.030 291 E CA 0.130 56.367 56.400 -0.270 0.000 0.869 291 E CB 0.644 30.272 29.700 -0.119 0.000 0.857 291 E HN 0.033 nan 8.360 nan 0.000 0.505 292 V N -0.470 119.043 119.914 -0.668 0.000 3.645 292 V HA 0.311 4.438 4.120 0.012 0.000 0.275 292 V C 0.423 176.325 176.094 -0.321 0.000 1.356 292 V CA 0.652 62.621 62.300 -0.551 0.000 1.051 292 V CB 0.893 32.214 31.823 -0.837 0.000 0.828 292 V HN 0.429 nan 8.190 nan 0.000 0.441 293 G N 0.554 109.178 108.800 -0.292 0.000 2.663 293 G HA2 -0.170 3.798 3.960 0.012 0.000 0.686 293 G HA3 -0.170 3.798 3.960 0.012 0.000 0.686 293 G C 0.080 174.891 174.900 -0.147 0.000 1.246 293 G CA 0.045 45.038 45.100 -0.178 0.000 0.795 293 G HN 0.160 nan 8.290 nan 0.000 0.627 294 K N 0.442 120.781 120.400 -0.102 0.000 1.987 294 K HA -0.209 4.118 4.320 0.012 0.000 0.232 294 K C 1.364 177.927 176.600 -0.062 0.000 1.034 294 K CA 2.801 59.045 56.287 -0.072 0.000 1.013 294 K CB -0.237 32.232 32.500 -0.052 0.000 0.736 294 K HN 0.941 nan 8.250 nan 0.000 0.446 295 D N 0.202 120.571 120.400 -0.052 0.000 2.460 295 D HA 0.268 4.915 4.640 0.012 0.000 0.232 295 D C -0.404 175.872 176.300 -0.040 0.000 1.079 295 D CA -0.660 53.317 54.000 -0.037 0.000 0.864 295 D CB 0.761 41.548 40.800 -0.023 0.000 1.048 295 D HN 0.070 nan 8.370 nan 0.000 0.523 296 V N -0.111 119.778 119.914 -0.042 0.000 2.919 296 V HA 0.753 4.880 4.120 0.012 0.000 0.316 296 V C 0.460 176.548 176.094 -0.011 0.000 1.077 296 V CA -1.029 61.248 62.300 -0.037 0.000 0.977 296 V CB 1.350 33.133 31.823 -0.066 0.000 1.039 296 V HN 0.589 nan 8.190 nan 0.000 0.441 297 S N 0.152 115.851 115.700 -0.001 0.000 2.617 297 S HA 0.280 4.757 4.470 0.012 0.000 0.269 297 S C 0.246 174.865 174.600 0.032 0.000 1.292 297 S CA -0.401 57.809 58.200 0.016 0.000 1.010 297 S CB 0.879 64.090 63.200 0.018 0.000 0.944 297 S HN 0.783 nan 8.310 nan 0.000 0.536 298 D N 0.605 121.032 120.400 0.045 0.000 2.396 298 D HA 0.055 4.703 4.640 0.012 0.000 0.255 298 D C 0.914 177.258 176.300 0.073 0.000 1.224 298 D CA 0.412 54.451 54.000 0.066 0.000 0.894 298 D CB 0.045 40.884 40.800 0.064 0.000 0.939 298 D HN 0.801 nan 8.370 nan 0.000 0.506 299 E N 0.639 120.879 120.200 0.067 0.000 2.101 299 E HA 0.000 4.358 4.350 0.012 0.000 0.194 299 E C 1.557 178.219 176.600 0.103 0.000 0.950 299 E CA -0.232 56.215 56.400 0.079 0.000 0.917 299 E CB 0.360 30.096 29.700 0.060 0.000 0.963 299 E HN -0.110 nan 8.360 nan 0.000 0.476 300 K N 0.508 120.954 120.400 0.077 0.000 2.555 300 K HA -0.050 4.278 4.320 0.012 0.000 0.193 300 K C 1.836 178.483 176.600 0.077 0.000 1.032 300 K CA 0.005 56.336 56.287 0.072 0.000 1.004 300 K CB 0.209 32.722 32.500 0.023 0.000 0.804 300 K HN 0.112 nan 8.250 nan 0.000 0.496 301 L N 0.858 122.133 121.223 0.087 0.000 2.102 301 L HA 0.003 4.350 4.340 0.012 0.000 0.202 301 L C 2.307 179.308 176.870 0.219 0.000 1.076 301 L CA 1.394 56.309 54.840 0.124 0.000 0.761 301 L CB -0.452 41.664 42.059 0.095 0.000 0.921 301 L HN 0.053 nan 8.230 nan 0.000 0.444 302 R N -0.368 120.245 120.500 0.188 0.000 2.073 302 R HA -0.184 4.164 4.340 0.012 0.000 0.234 302 R C 1.846 178.313 176.300 0.279 0.000 1.134 302 R CA 1.872 58.098 56.100 0.211 0.000 0.952 302 R CB -0.312 30.082 30.300 0.157 0.000 0.850 302 R HN 0.380 nan 8.270 nan 0.000 0.433 303 D N -0.430 120.128 120.400 0.263 0.000 2.172 303 D HA -0.235 4.412 4.640 0.012 0.000 0.196 303 D C 1.578 178.019 176.300 0.235 0.000 0.999 303 D CA 1.228 55.383 54.000 0.257 0.000 0.856 303 D CB -0.420 40.486 40.800 0.178 0.000 0.934 303 D HN 0.265 nan 8.370 nan 0.000 0.453 304 Y N 1.325 121.696 120.300 0.118 0.000 2.114 304 Y HA -0.145 4.412 4.550 0.012 0.000 0.284 304 Y C 2.324 178.411 175.900 0.312 0.000 1.143 304 Y CA 0.861 59.019 58.100 0.097 0.000 1.135 304 Y CB -0.564 37.837 38.460 -0.098 0.000 0.980 304 Y HN -0.057 nan 8.280 nan 0.000 0.499 305 I N -1.664 119.124 120.570 0.364 0.000 2.118 305 I HA -0.369 3.808 4.170 0.012 0.000 0.241 305 I C 2.275 178.535 176.117 0.238 0.000 1.070 305 I CA 1.966 63.498 61.300 0.388 0.000 1.327 305 I CB -1.020 37.195 38.000 0.359 0.000 1.034 305 I HN 0.409 nan 8.210 nan 0.000 0.405 306 W N 2.942 124.279 121.300 0.061 0.000 2.364 306 W HA -0.176 4.491 4.660 0.012 0.000 0.281 306 W C 2.241 178.765 176.519 0.008 0.000 1.219 306 W CA 1.230 58.589 57.345 0.023 0.000 1.220 306 W CB -0.924 28.553 29.460 0.029 0.000 1.127 306 W HN 0.153 nan 8.180 nan 0.000 0.556 307 N N -0.923 117.725 118.700 -0.086 0.000 2.331 307 N HA -0.110 4.638 4.740 0.012 0.000 0.180 307 N C 1.263 176.694 175.510 -0.133 0.000 1.019 307 N CA 1.863 54.776 53.050 -0.229 0.000 0.881 307 N CB -0.130 38.244 38.487 -0.187 0.000 0.972 307 N HN 0.099 nan 8.380 nan 0.000 0.435 308 T N 0.937 115.446 114.554 -0.074 0.000 3.051 308 T HA 0.169 4.526 4.350 0.012 0.000 0.255 308 T C 2.064 176.750 174.700 -0.023 0.000 1.085 308 T CA -0.078 61.994 62.100 -0.047 0.000 1.109 308 T CB 0.379 69.231 68.868 -0.027 0.000 0.921 308 T HN 0.052 nan 8.240 nan 0.000 0.488 309 L N 1.380 122.614 121.223 0.018 0.000 2.017 309 L HA -0.056 4.292 4.340 0.012 0.000 0.208 309 L C 2.418 179.346 176.870 0.096 0.000 1.073 309 L CA 1.383 56.266 54.840 0.072 0.000 0.745 309 L CB -0.504 41.634 42.059 0.132 0.000 0.894 309 L HN 0.294 nan 8.230 nan 0.000 0.432 310 N N -1.020 117.747 118.700 0.111 0.000 2.381 310 N HA -0.112 4.635 4.740 0.012 0.000 0.182 310 N C 1.235 176.750 175.510 0.009 0.000 1.025 310 N CA 0.833 53.927 53.050 0.074 0.000 0.888 310 N CB 0.088 38.585 38.487 0.017 0.000 0.965 310 N HN 0.193 nan 8.380 nan 0.000 0.438 311 S N -0.464 115.226 115.700 -0.017 0.000 2.710 311 S HA 0.168 4.646 4.470 0.012 0.000 0.224 311 S C 1.315 175.914 174.600 -0.001 0.000 0.948 311 S CA 0.347 58.537 58.200 -0.017 0.000 0.949 311 S CB 0.354 63.537 63.200 -0.027 0.000 0.778 311 S HN 0.595 nan 8.310 nan 0.000 0.498 312 G N 1.555 110.362 108.800 0.010 0.000 2.245 312 G HA2 -0.320 3.647 3.960 0.012 0.000 0.264 312 G HA3 -0.320 3.647 3.960 0.012 0.000 0.264 312 G C 0.466 175.369 174.900 0.005 0.000 0.985 312 G CA 0.334 45.443 45.100 0.014 0.000 0.625 312 G HN 0.417 nan 8.290 nan 0.000 0.536 313 R N -0.424 120.074 120.500 -0.003 0.000 3.127 313 R HA 0.462 4.810 4.340 0.012 0.000 0.290 313 R C 0.803 177.088 176.300 -0.024 0.000 1.089 313 R CA 0.402 56.493 56.100 -0.014 0.000 1.188 313 R CB -0.007 30.277 30.300 -0.026 0.000 1.175 313 R HN 0.422 nan 8.270 nan 0.000 0.550 314 V N 1.235 121.129 119.914 -0.033 0.000 2.439 314 V HA 0.351 4.479 4.120 0.012 0.000 0.282 314 V C -0.941 175.097 176.094 -0.092 0.000 1.039 314 V CA -0.483 61.794 62.300 -0.039 0.000 0.913 314 V CB 1.488 33.303 31.823 -0.013 0.000 0.983 314 V HN 0.375 nan 8.190 nan 0.000 0.460 315 V N 8.794 128.653 119.914 -0.090 0.000 2.304 315 V HA 0.448 4.576 4.120 0.012 0.000 0.278 315 V C -2.226 173.837 176.094 -0.051 0.000 1.018 315 V CA -1.427 60.779 62.300 -0.158 0.000 0.814 315 V CB 1.047 32.758 31.823 -0.185 0.000 1.021 315 V HN 0.816 nan 8.190 nan 0.000 0.440 316 P HA 0.477 nan 4.420 nan 0.000 0.281 316 P C 0.981 178.361 177.300 0.134 0.000 1.249 316 P CA 0.436 63.573 63.100 0.062 0.000 0.810 316 P CB 1.492 33.234 31.700 0.069 0.000 1.008 317 G N 0.013 108.914 108.800 0.168 0.000 2.179 317 G HA2 -0.247 3.721 3.960 0.012 0.000 0.260 317 G HA3 -0.247 3.721 3.960 0.012 0.000 0.260 317 G C -0.415 174.550 174.900 0.109 0.000 0.977 317 G CA -0.038 45.163 45.100 0.169 0.000 0.641 317 G HN 0.514 nan 8.290 nan 0.000 0.533 318 Y N 0.248 120.610 120.300 0.103 0.000 2.425 318 Y HA 0.531 5.088 4.550 0.011 0.000 0.344 318 Y C 0.936 176.878 175.900 0.070 0.000 0.969 318 Y CA 0.318 58.471 58.100 0.089 0.000 1.052 318 Y CB 2.089 40.584 38.460 0.058 0.000 1.215 318 Y HN 1.181 nan 8.280 nan 0.000 0.451 319 G N 2.097 111.030 108.800 0.221 0.000 2.725 319 G HA2 -0.035 3.933 3.960 0.012 0.000 0.220 319 G HA3 -0.035 3.933 3.960 0.012 0.000 0.220 319 G C -1.377 173.679 174.900 0.260 0.000 1.357 319 G CA -0.266 44.929 45.100 0.159 0.000 0.866 319 G HN 1.008 nan 8.290 nan 0.000 0.548 320 H N -1.417 117.678 119.070 0.042 0.000 2.961 320 H HA 0.472 5.035 4.556 0.013 0.000 0.278 320 H C 1.258 176.610 175.328 0.041 0.000 1.338 320 H CA 0.361 56.443 56.048 0.057 0.000 1.373 320 H CB 0.955 30.761 29.762 0.073 0.000 1.915 320 H HN 1.845 nan 8.280 nan 0.000 0.500 321 A N 2.302 125.024 122.820 -0.163 0.000 1.879 321 A HA -0.278 4.049 4.320 0.012 0.000 0.234 321 A C 1.559 179.185 177.584 0.069 0.000 1.742 321 A CA 3.782 55.737 52.037 -0.136 0.000 0.775 321 A CB -1.052 17.730 19.000 -0.363 0.000 0.849 321 A HN 0.366 nan 8.150 nan 0.000 0.487 322 V N -1.900 118.174 119.914 0.268 0.000 3.473 322 V HA 0.260 4.388 4.120 0.012 0.000 0.253 322 V C 0.762 176.950 176.094 0.157 0.000 1.340 322 V CA -0.004 62.396 62.300 0.166 0.000 1.103 322 V CB 0.110 31.985 31.823 0.087 0.000 0.881 322 V HN 0.420 nan 8.190 nan 0.000 0.451 323 L N 2.032 123.407 121.223 0.254 0.000 2.385 323 L HA 0.250 4.597 4.340 0.012 0.000 0.281 323 L C 1.268 178.147 176.870 0.015 0.000 1.106 323 L CA -0.025 54.823 54.840 0.013 0.000 0.856 323 L CB 0.417 42.293 42.059 -0.305 0.000 1.186 323 L HN 0.145 nan 8.230 nan 0.000 0.453 324 R N 2.974 123.474 120.500 -0.001 0.000 2.334 324 R HA 0.222 4.569 4.340 0.012 0.000 0.220 324 R C -0.236 176.048 176.300 -0.027 0.000 0.917 324 R CA 0.186 56.272 56.100 -0.024 0.000 1.073 324 R CB 0.042 30.328 30.300 -0.022 0.000 1.056 324 R HN 0.529 nan 8.270 nan 0.000 0.506 325 K N -0.518 119.882 120.400 -0.000 0.000 2.444 325 K HA 0.306 4.633 4.320 0.012 0.000 0.252 325 K C -0.629 176.013 176.600 0.070 0.000 0.993 325 K CA -0.656 55.669 56.287 0.064 0.000 0.847 325 K CB 1.965 34.510 32.500 0.075 0.000 1.340 325 K HN -0.281 nan 8.250 nan 0.000 0.446 326 T N 1.981 116.626 114.554 0.150 0.000 2.792 326 T HA -0.075 4.283 4.350 0.012 0.000 0.286 326 T C -0.227 174.504 174.700 0.051 0.000 0.970 326 T CA 0.479 62.645 62.100 0.110 0.000 1.187 326 T CB -0.138 68.780 68.868 0.084 0.000 0.915 326 T HN 0.332 nan 8.240 nan 0.000 0.529 327 D N 4.933 125.351 120.400 0.030 0.000 2.458 327 D HA 0.036 4.683 4.640 0.012 0.000 0.243 327 D C -1.127 175.222 176.300 0.082 0.000 1.146 327 D CA -1.992 52.024 54.000 0.027 0.000 0.877 327 D CB 1.391 42.198 40.800 0.012 0.000 1.176 327 D HN 0.196 nan 8.370 nan 0.000 0.461 328 P HA -0.219 nan 4.420 nan 0.000 0.220 328 P C 1.030 178.378 177.300 0.079 0.000 1.155 328 P CA 1.545 64.693 63.100 0.079 0.000 0.880 328 P CB 0.125 31.868 31.700 0.071 0.000 0.790 329 R N -2.581 117.943 120.500 0.040 0.000 2.148 329 R HA -0.138 4.210 4.340 0.012 0.000 0.227 329 R C 2.461 178.790 176.300 0.048 0.000 1.103 329 R CA 0.912 57.003 56.100 -0.016 0.000 0.983 329 R CB -0.833 29.380 30.300 -0.145 0.000 0.874 329 R HN 0.280 nan 8.270 nan 0.000 0.451 330 Y N 1.689 121.989 120.300 0.000 0.000 2.090 330 Y HA -0.199 4.358 4.550 0.011 0.000 0.274 330 Y C 2.333 178.252 175.900 0.031 0.000 1.110 330 Y CA 1.967 60.108 58.100 0.068 0.000 1.092 330 Y CB -0.607 37.925 38.460 0.120 0.000 0.992 330 Y HN -0.133 nan 8.280 nan 0.000 0.479 331 T N -0.322 114.497 114.554 0.442 0.000 2.822 331 T HA -0.310 4.048 4.350 0.012 0.000 0.270 331 T C 2.057 176.831 174.700 0.123 0.000 1.064 331 T CA 1.346 63.622 62.100 0.294 0.000 1.131 331 T CB -1.167 67.821 68.868 0.200 0.000 0.858 331 T HN 0.647 nan 8.240 nan 0.000 0.483 332 C N 1.308 120.654 119.300 0.076 0.000 2.453 332 C HA -0.047 4.421 4.460 0.012 0.000 0.277 332 C C 2.665 177.651 174.990 -0.007 0.000 1.262 332 C CA 0.815 59.855 59.018 0.037 0.000 1.718 332 C CB -1.040 26.715 27.740 0.026 0.000 2.031 332 C HN 0.566 nan 8.230 nan 0.000 0.480 333 Q N -0.515 119.200 119.800 -0.142 0.000 2.389 333 Q HA -0.044 4.303 4.340 0.012 0.000 0.204 333 Q C 2.364 178.122 176.000 -0.403 0.000 0.944 333 Q CA 0.457 56.076 55.803 -0.306 0.000 0.908 333 Q CB -0.146 28.265 28.738 -0.545 0.000 1.002 333 Q HN 0.655 nan 8.270 nan 0.000 0.493 334 R N 1.397 121.722 120.500 -0.292 0.000 2.066 334 R HA -0.161 4.186 4.340 0.012 0.000 0.232 334 R C 1.982 178.322 176.300 0.066 0.000 1.131 334 R CA 1.436 57.518 56.100 -0.031 0.000 0.955 334 R CB 0.037 30.431 30.300 0.157 0.000 0.851 334 R HN 0.211 nan 8.270 nan 0.000 0.432 335 E N -0.582 119.652 120.200 0.056 0.000 2.265 335 E HA -0.208 4.149 4.350 0.012 0.000 0.196 335 E C 1.550 178.167 176.600 0.029 0.000 0.996 335 E CA 0.773 57.201 56.400 0.047 0.000 0.832 335 E CB -0.078 29.647 29.700 0.042 0.000 0.756 335 E HN 0.341 nan 8.360 nan 0.000 0.491 336 F N 0.865 120.774 119.950 -0.068 0.000 2.128 336 F HA -0.007 4.529 4.527 0.014 0.000 0.295 336 F C 2.095 177.837 175.800 -0.098 0.000 1.100 336 F CA 1.518 59.499 58.000 -0.032 0.000 1.260 336 F CB -0.429 38.580 39.000 0.015 0.000 1.009 336 F HN 0.064 nan 8.300 nan 0.000 0.476 337 A N 0.316 123.221 122.820 0.142 0.000 1.968 337 A HA -0.051 4.277 4.320 0.012 0.000 0.217 337 A C 2.235 179.592 177.584 -0.378 0.000 1.169 337 A CA 1.249 53.194 52.037 -0.153 0.000 0.638 337 A CB -1.107 17.629 19.000 -0.440 0.000 0.812 337 A HN 0.467 nan 8.150 nan 0.000 0.446 338 L N -0.948 120.204 121.223 -0.118 0.000 2.187 338 L HA -0.145 4.202 4.340 0.012 0.000 0.213 338 L C 2.446 179.190 176.870 -0.210 0.000 1.100 338 L CA 1.299 56.117 54.840 -0.036 0.000 0.765 338 L CB -0.326 41.744 42.059 0.019 0.000 0.904 338 L HN 0.303 nan 8.230 nan 0.000 0.437 339 K N -1.550 118.617 120.400 -0.388 0.000 2.352 339 K HA 0.022 4.350 4.320 0.012 0.000 0.194 339 K C 0.984 177.015 176.600 -0.948 0.000 1.038 339 K CA 0.584 56.470 56.287 -0.669 0.000 1.023 339 K CB 0.528 32.513 32.500 -0.859 0.000 0.840 339 K HN 0.386 nan 8.250 nan 0.000 0.519 340 H N -1.274 117.640 119.070 -0.260 0.000 3.899 340 H HA 0.124 4.688 4.556 0.014 0.000 0.260 340 H C 0.513 175.637 175.328 -0.340 0.000 1.122 340 H CA 0.155 56.090 56.048 -0.188 0.000 1.165 340 H CB 0.642 30.405 29.762 0.001 0.000 1.503 340 H HN 0.013 nan 8.280 nan 0.000 0.671 341 L N -1.414 119.521 121.223 -0.479 0.000 3.132 341 L HA 0.459 4.807 4.340 0.012 0.000 0.333 341 L C -2.377 174.084 176.870 -0.681 0.000 1.293 341 L CA -1.209 53.111 54.840 -0.867 0.000 0.809 341 L CB 1.242 42.531 42.059 -1.283 0.000 1.244 341 L HN -0.276 nan 8.230 nan 0.000 0.586 342 P HA -0.125 nan 4.420 nan 0.000 0.234 342 P C 0.964 178.377 177.300 0.189 0.000 1.167 342 P CA 1.297 64.462 63.100 0.108 0.000 0.763 342 P CB -0.428 31.317 31.700 0.075 0.000 0.835 343 H N -2.804 116.283 119.070 0.029 0.000 2.547 343 H HA 0.236 4.796 4.556 0.007 0.000 0.274 343 H C 0.040 175.393 175.328 0.043 0.000 1.024 343 H CA -0.635 55.431 56.048 0.030 0.000 1.155 343 H CB -0.069 29.687 29.762 -0.010 0.000 1.344 343 H HN 0.074 nan 8.280 nan 0.000 0.598 344 D N 1.761 122.364 120.400 0.337 0.000 2.175 344 D HA 0.087 4.735 4.640 0.012 0.000 0.248 344 D C -1.578 174.839 176.300 0.194 0.000 1.047 344 D CA -2.231 51.899 54.000 0.216 0.000 0.883 344 D CB 2.473 43.357 40.800 0.140 0.000 1.180 344 D HN 0.013 nan 8.370 nan 0.000 0.438 345 P HA -0.204 nan 4.420 nan 0.000 0.207 345 P C 1.497 178.865 177.300 0.113 0.000 1.115 345 P CA 1.685 64.838 63.100 0.090 0.000 0.956 345 P CB 0.034 31.770 31.700 0.061 0.000 0.774 346 M N -2.978 116.698 119.600 0.128 0.000 2.632 346 M HA -0.072 4.416 4.480 0.012 0.000 0.256 346 M C 2.034 178.464 176.300 0.216 0.000 1.080 346 M CA 1.135 56.525 55.300 0.151 0.000 1.084 346 M CB -0.634 32.052 32.600 0.143 0.000 1.439 346 M HN -0.071 nan 8.290 nan 0.000 0.509 347 F N 1.289 121.266 119.950 0.046 0.000 2.074 347 F HA -0.158 4.372 4.527 0.005 0.000 0.290 347 F C 2.076 177.889 175.800 0.022 0.000 1.118 347 F CA 1.275 59.291 58.000 0.027 0.000 1.199 347 F CB 0.107 39.117 39.000 0.015 0.000 1.012 347 F HN -0.096 nan 8.300 nan 0.000 0.472 348 K N 0.539 120.933 120.400 -0.011 0.000 2.283 348 K HA -0.132 4.196 4.320 0.012 0.000 0.202 348 K C 1.776 178.300 176.600 -0.127 0.000 1.048 348 K CA 1.243 57.378 56.287 -0.252 0.000 0.948 348 K CB -0.259 32.188 32.500 -0.088 0.000 0.742 348 K HN 0.375 nan 8.250 nan 0.000 0.458 349 L N 0.453 121.669 121.223 -0.013 0.000 2.478 349 L HA -0.016 4.332 4.340 0.012 0.000 0.223 349 L C 1.786 178.699 176.870 0.070 0.000 1.140 349 L CA 0.472 55.338 54.840 0.044 0.000 0.842 349 L CB 0.206 42.307 42.059 0.070 0.000 0.953 349 L HN -0.100 nan 8.230 nan 0.000 0.452 350 V N -0.188 119.738 119.914 0.021 0.000 3.217 350 V HA 0.030 4.157 4.120 0.012 0.000 0.264 350 V C 2.081 178.134 176.094 -0.068 0.000 1.135 350 V CA 1.187 63.481 62.300 -0.010 0.000 1.142 350 V CB 0.064 31.854 31.823 -0.055 0.000 0.754 350 V HN 0.556 nan 8.190 nan 0.000 0.484 351 A N -1.416 121.324 122.820 -0.135 0.000 2.387 351 A HA 0.112 4.439 4.320 0.012 0.000 0.234 351 A C 1.807 179.477 177.584 0.143 0.000 1.253 351 A CA 0.325 52.371 52.037 0.015 0.000 0.894 351 A CB -0.084 18.848 19.000 -0.113 0.000 0.963 351 A HN 0.542 nan 8.150 nan 0.000 0.508 352 Q N -0.473 119.394 119.800 0.113 0.000 2.408 352 Q HA 0.190 4.537 4.340 0.012 0.000 0.205 352 Q C 1.247 177.361 176.000 0.190 0.000 0.919 352 Q CA 0.317 56.198 55.803 0.129 0.000 0.932 352 Q CB -0.049 28.742 28.738 0.088 0.000 1.058 352 Q HN 0.704 nan 8.270 nan 0.000 0.517 353 L N -0.616 120.766 121.223 0.266 0.000 2.270 353 L HA -0.067 4.281 4.340 0.012 0.000 0.210 353 L C 1.633 178.722 176.870 0.365 0.000 1.104 353 L CA 0.546 55.584 54.840 0.330 0.000 0.804 353 L CB -0.247 42.104 42.059 0.485 0.000 0.937 353 L HN 0.303 nan 8.230 nan 0.000 0.450 354 Y N 0.890 121.322 120.300 0.221 0.000 2.680 354 Y HA -0.152 4.406 4.550 0.012 0.000 0.303 354 Y C 1.268 177.207 175.900 0.066 0.000 1.166 354 Y CA 0.828 59.035 58.100 0.179 0.000 1.344 354 Y CB 0.148 38.680 38.460 0.119 0.000 1.002 354 Y HN -0.030 nan 8.280 nan 0.000 0.537 355 K N -0.686 119.728 120.400 0.024 0.000 2.562 355 K HA 0.214 4.541 4.320 0.012 0.000 0.201 355 K C 0.562 177.167 176.600 0.010 0.000 1.131 355 K CA 0.387 56.631 56.287 -0.071 0.000 1.059 355 K CB 0.396 32.852 32.500 -0.073 0.000 0.913 355 K HN 0.483 nan 8.250 nan 0.000 0.563 356 I N -4.406 116.194 120.570 0.050 0.000 3.812 356 I HA 0.113 4.290 4.170 0.012 0.000 0.292 356 I C 1.207 177.313 176.117 -0.018 0.000 1.206 356 I CA -0.060 61.263 61.300 0.037 0.000 1.370 356 I CB 0.212 38.254 38.000 0.070 0.000 1.328 356 I HN -0.219 nan 8.210 nan 0.000 0.453 357 V N 2.500 122.334 119.914 -0.134 0.000 2.223 357 V HA -0.049 4.078 4.120 0.012 0.000 0.244 357 V C -0.371 175.536 176.094 -0.311 0.000 1.045 357 V CA 2.270 64.376 62.300 -0.323 0.000 1.000 357 V CB -2.473 28.911 31.823 -0.733 0.000 0.635 357 V HN 0.354 nan 8.190 nan 0.000 0.445 358 P HA -0.082 nan 4.420 nan 0.000 0.234 358 P C 1.059 178.285 177.300 -0.123 0.000 1.167 358 P CA 1.318 64.291 63.100 -0.211 0.000 0.763 358 P CB -0.339 31.266 31.700 -0.158 0.000 0.835 359 N N -0.743 117.921 118.700 -0.060 0.000 2.405 359 N HA -0.007 4.741 4.740 0.012 0.000 0.175 359 N C 1.120 176.601 175.510 -0.049 0.000 1.051 359 N CA 0.155 53.196 53.050 -0.016 0.000 0.899 359 N CB 0.282 38.783 38.487 0.023 0.000 1.000 359 N HN -0.146 nan 8.380 nan 0.000 0.451 360 V N 0.790 120.666 119.914 -0.063 0.000 3.471 360 V HA 0.075 4.202 4.120 0.012 0.000 0.258 360 V C 1.413 177.454 176.094 -0.088 0.000 1.192 360 V CA 0.666 62.922 62.300 -0.074 0.000 1.116 360 V CB 0.269 32.075 31.823 -0.029 0.000 0.792 360 V HN 0.293 nan 8.190 nan 0.000 0.459 361 L N -0.893 120.273 121.223 -0.094 0.000 2.640 361 L HA 0.278 4.626 4.340 0.012 0.000 0.230 361 L C 1.579 178.387 176.870 -0.103 0.000 1.123 361 L CA 0.377 55.160 54.840 -0.095 0.000 0.900 361 L CB 0.123 42.121 42.059 -0.101 0.000 1.146 361 L HN 0.263 nan 8.230 nan 0.000 0.484 362 L N -1.116 120.048 121.223 -0.098 0.000 2.575 362 L HA 0.104 4.451 4.340 0.012 0.000 0.228 362 L C 2.094 178.916 176.870 -0.079 0.000 1.075 362 L CA 0.240 55.028 54.840 -0.087 0.000 0.867 362 L CB 0.268 42.292 42.059 -0.059 0.000 1.097 362 L HN 0.158 nan 8.230 nan 0.000 0.485 363 E N 0.344 120.488 120.200 -0.093 0.000 2.072 363 E HA -0.216 4.141 4.350 0.012 0.000 0.191 363 E C 2.059 178.590 176.600 -0.114 0.000 0.985 363 E CA 1.388 57.717 56.400 -0.119 0.000 0.801 363 E CB 0.256 29.853 29.700 -0.171 0.000 0.750 363 E HN 0.452 nan 8.360 nan 0.000 0.452 364 Q N -1.466 118.273 119.800 -0.102 0.000 2.304 364 Q HA 0.131 4.478 4.340 0.012 0.000 0.204 364 Q C 0.971 176.931 176.000 -0.067 0.000 0.936 364 Q CA 0.464 56.218 55.803 -0.082 0.000 0.878 364 Q CB 0.671 29.367 28.738 -0.070 0.000 0.983 364 Q HN 0.345 nan 8.270 nan 0.000 0.516 365 G N 2.944 111.700 108.800 -0.074 0.000 2.395 365 G HA2 -0.354 3.614 3.960 0.012 0.000 0.300 365 G HA3 -0.354 3.614 3.960 0.012 0.000 0.300 365 G C 0.535 175.400 174.900 -0.058 0.000 0.998 365 G CA 1.134 46.190 45.100 -0.073 0.000 1.046 365 G HN 0.334 nan 8.290 nan 0.000 0.513 366 K N -0.367 120.001 120.400 -0.053 0.000 2.002 366 K HA 0.288 4.615 4.320 0.012 0.000 0.209 366 K C 1.446 178.028 176.600 -0.029 0.000 1.048 366 K CA 1.713 57.978 56.287 -0.036 0.000 0.930 366 K CB -0.050 32.432 32.500 -0.031 0.000 0.714 366 K HN 1.017 nan 8.250 nan 0.000 0.438 367 A N 0.068 122.869 122.820 -0.032 0.000 2.437 367 A HA 0.308 4.635 4.320 0.012 0.000 0.292 367 A C -0.181 177.373 177.584 -0.050 0.000 1.173 367 A CA -0.678 51.341 52.037 -0.030 0.000 0.785 367 A CB 1.329 20.322 19.000 -0.011 0.000 1.351 367 A HN 0.190 nan 8.150 nan 0.000 0.431 368 K N -0.461 119.913 120.400 -0.043 0.000 2.555 368 K HA -0.042 4.286 4.320 0.012 0.000 0.193 368 K C -0.143 176.406 176.600 -0.085 0.000 1.032 368 K CA 0.536 56.787 56.287 -0.059 0.000 1.004 368 K CB -0.175 32.303 32.500 -0.037 0.000 0.804 368 K HN 0.554 nan 8.250 nan 0.000 0.496 369 N N 0.159 118.807 118.700 -0.086 0.000 2.491 369 N HA 0.184 4.931 4.740 0.012 0.000 0.274 369 N C -2.221 173.154 175.510 -0.224 0.000 1.023 369 N CA -2.022 50.945 53.050 -0.139 0.000 0.902 369 N CB 1.827 40.284 38.487 -0.050 0.000 1.267 369 N HN -0.233 nan 8.380 nan 0.000 0.503 370 P HA -0.035 nan 4.420 nan 0.000 0.214 370 P C -0.219 176.606 177.300 -0.793 0.000 1.162 370 P CA 1.138 63.694 63.100 -0.907 0.000 0.879 370 P CB 0.060 30.742 31.700 -1.697 0.000 0.786 371 W N 0.934 122.268 121.300 0.057 0.000 2.237 371 W HA 0.287 4.957 4.660 0.016 0.000 0.335 371 W C -1.760 174.712 176.519 -0.080 0.000 1.230 371 W CA -2.982 54.366 57.345 0.005 0.000 1.253 371 W CB -0.848 28.581 29.460 -0.051 0.000 1.129 371 W HN -0.121 nan 8.180 nan 0.000 0.590 372 P HA -0.123 nan 4.420 nan 0.000 0.270 372 P C -0.293 176.956 177.300 -0.085 0.000 1.221 372 P CA 0.338 63.251 63.100 -0.311 0.000 0.788 372 P CB 0.623 32.010 31.700 -0.521 0.000 0.904 373 N N -0.843 117.843 118.700 -0.024 0.000 2.452 373 N HA 0.131 4.879 4.740 0.012 0.000 0.296 373 N C 0.777 176.379 175.510 0.153 0.000 1.304 373 N CA -0.697 52.404 53.050 0.084 0.000 0.956 373 N CB 0.263 38.829 38.487 0.133 0.000 1.106 373 N HN 0.102 nan 8.380 nan 0.000 0.555 374 V N 0.149 120.132 119.914 0.115 0.000 3.379 374 V HA -0.001 4.126 4.120 0.012 0.000 0.249 374 V C 0.746 176.958 176.094 0.198 0.000 1.184 374 V CA 1.020 63.386 62.300 0.110 0.000 1.106 374 V CB -0.068 31.698 31.823 -0.095 0.000 0.826 374 V HN 0.483 nan 8.190 nan 0.000 0.465 375 D N 0.795 121.326 120.400 0.218 0.000 2.224 375 D HA -0.015 4.633 4.640 0.012 0.000 0.205 375 D C 2.215 178.654 176.300 0.231 0.000 0.965 375 D CA 1.274 55.422 54.000 0.245 0.000 0.852 375 D CB -0.085 40.863 40.800 0.247 0.000 0.947 375 D HN 0.485 nan 8.370 nan 0.000 0.494 376 A N 0.474 123.422 122.820 0.213 0.000 1.881 376 A HA -0.288 4.039 4.320 0.012 0.000 0.219 376 A C 2.141 179.845 177.584 0.199 0.000 1.215 376 A CA 2.134 54.296 52.037 0.207 0.000 0.648 376 A CB -0.627 18.521 19.000 0.245 0.000 0.832 376 A HN 0.327 nan 8.150 nan 0.000 0.455 377 H N -0.885 118.237 119.070 0.088 0.000 2.348 377 H HA 0.030 4.592 4.556 0.011 0.000 0.313 377 H C 2.645 177.982 175.328 0.014 0.000 1.051 377 H CA 1.784 57.805 56.048 -0.044 0.000 1.420 377 H CB -0.435 29.120 29.762 -0.345 0.000 1.484 377 H HN 0.543 nan 8.280 nan 0.000 0.609 378 S N -0.089 115.757 115.700 0.243 0.000 2.429 378 S HA -0.248 4.230 4.470 0.012 0.000 0.251 378 S C 2.271 176.919 174.600 0.081 0.000 1.104 378 S CA 1.697 59.981 58.200 0.140 0.000 1.130 378 S CB -1.381 61.937 63.200 0.197 0.000 1.000 378 S HN 0.560 nan 8.310 nan 0.000 0.449 379 G N -0.130 108.757 108.800 0.144 0.000 2.848 379 G HA2 0.242 4.209 3.960 0.012 0.000 0.208 379 G HA3 0.242 4.209 3.960 0.012 0.000 0.208 379 G C 1.111 176.162 174.900 0.252 0.000 1.152 379 G CA 0.476 45.692 45.100 0.193 0.000 0.789 379 G HN 0.501 nan 8.290 nan 0.000 0.531 380 V N 0.002 120.043 119.914 0.211 0.000 2.725 380 V HA 0.053 4.180 4.120 0.012 0.000 0.247 380 V C 2.566 178.772 176.094 0.186 0.000 1.058 380 V CA 0.719 63.145 62.300 0.210 0.000 1.080 380 V CB 0.091 32.050 31.823 0.227 0.000 0.713 380 V HN 0.261 nan 8.190 nan 0.000 0.465 381 L N -0.720 120.594 121.223 0.152 0.000 2.179 381 L HA 0.015 4.363 4.340 0.012 0.000 0.208 381 L C 2.125 179.058 176.870 0.105 0.000 1.096 381 L CA 1.610 56.542 54.840 0.152 0.000 0.779 381 L CB -0.522 41.577 42.059 0.065 0.000 0.922 381 L HN 0.217 nan 8.230 nan 0.000 0.443 382 L N -1.324 119.902 121.223 0.004 0.000 2.072 382 L HA -0.196 4.152 4.340 0.012 0.000 0.205 382 L C 2.489 179.333 176.870 -0.044 0.000 1.079 382 L CA 1.056 55.828 54.840 -0.114 0.000 0.752 382 L CB -0.479 41.308 42.059 -0.454 0.000 0.906 382 L HN 0.338 nan 8.230 nan 0.000 0.436 383 Q N -1.157 118.692 119.800 0.081 0.000 2.226 383 Q HA -0.238 4.109 4.340 0.012 0.000 0.204 383 Q C 2.017 177.976 176.000 -0.069 0.000 0.975 383 Q CA 1.357 57.184 55.803 0.040 0.000 0.866 383 Q CB -0.165 28.630 28.738 0.094 0.000 0.915 383 Q HN 0.449 nan 8.270 nan 0.000 0.440 384 Y N -0.176 120.053 120.300 -0.119 0.000 2.224 384 Y HA -0.234 4.325 4.550 0.016 0.000 0.289 384 Y C 1.050 176.637 175.900 -0.522 0.000 1.146 384 Y CA 1.294 59.227 58.100 -0.278 0.000 1.182 384 Y CB -0.084 38.213 38.460 -0.272 0.000 0.983 384 Y HN 0.077 nan 8.280 nan 0.000 0.524 385 Y N -0.457 119.560 120.300 -0.471 0.000 2.466 385 Y HA 0.307 4.865 4.550 0.013 0.000 0.272 385 Y C 1.872 177.477 175.900 -0.492 0.000 1.169 385 Y CA 0.301 58.070 58.100 -0.552 0.000 1.285 385 Y CB 0.082 38.164 38.460 -0.630 0.000 1.078 385 Y HN 0.210 nan 8.280 nan 0.000 0.523 386 G N 0.417 109.063 108.800 -0.256 0.000 2.157 386 G HA2 -0.324 3.643 3.960 0.012 0.000 0.239 386 G HA3 -0.324 3.643 3.960 0.012 0.000 0.239 386 G C 0.221 175.131 174.900 0.017 0.000 0.982 386 G CA 0.026 45.065 45.100 -0.102 0.000 0.650 386 G HN 0.316 nan 8.290 nan 0.000 0.527 387 M N 2.106 121.618 119.600 -0.147 0.000 2.120 387 M HA 0.553 5.041 4.480 0.012 0.000 0.354 387 M C 1.400 177.768 176.300 0.114 0.000 1.287 387 M CA 0.914 56.186 55.300 -0.047 0.000 1.103 387 M CB 0.844 33.264 32.600 -0.299 0.000 1.623 387 M HN 0.366 nan 8.290 nan 0.000 0.471 388 T N -0.452 114.146 114.554 0.074 0.000 2.992 388 T HA 0.171 4.529 4.350 0.012 0.000 0.255 388 T C 0.073 174.665 174.700 -0.179 0.000 0.938 388 T CA -0.472 61.620 62.100 -0.013 0.000 0.895 388 T CB 0.003 68.845 68.868 -0.044 0.000 1.221 388 T HN 0.689 nan 8.240 nan 0.000 0.512 389 E N 4.245 124.296 120.200 -0.247 0.000 1.774 389 E HA 0.145 4.502 4.350 0.012 0.000 0.265 389 E C 1.170 177.554 176.600 -0.360 0.000 1.207 389 E CA -0.219 55.931 56.400 -0.415 0.000 1.054 389 E CB -0.032 29.070 29.700 -0.997 0.000 1.074 389 E HN 0.730 nan 8.360 nan 0.000 0.433 390 M N -0.304 119.019 119.600 -0.463 0.000 2.549 390 M HA -0.091 4.397 4.480 0.012 0.000 0.260 390 M C 1.245 177.366 176.300 -0.300 0.000 1.076 390 M CA 0.779 55.617 55.300 -0.771 0.000 1.090 390 M CB -0.607 31.558 32.600 -0.725 0.000 1.418 390 M HN 0.157 nan 8.290 nan 0.000 0.486 391 N N 0.768 119.414 118.700 -0.090 0.000 2.096 391 N HA -0.255 4.492 4.740 0.012 0.000 0.195 391 N C 1.647 177.341 175.510 0.308 0.000 1.017 391 N CA 2.195 55.284 53.050 0.065 0.000 0.870 391 N CB -0.309 38.120 38.487 -0.097 0.000 1.024 391 N HN 0.544 nan 8.380 nan 0.000 0.434 392 Y N 0.087 120.514 120.300 0.213 0.000 2.490 392 Y HA -0.053 4.504 4.550 0.012 0.000 0.285 392 Y C 1.538 177.680 175.900 0.403 0.000 1.117 392 Y CA 0.344 58.664 58.100 0.367 0.000 1.262 392 Y CB -0.048 38.696 38.460 0.474 0.000 1.043 392 Y HN 0.041 nan 8.280 nan 0.000 0.553 393 Y N 0.232 120.693 120.300 0.268 0.000 2.348 393 Y HA -0.259 4.298 4.550 0.012 0.000 0.285 393 Y C 2.138 178.136 175.900 0.163 0.000 1.173 393 Y CA 1.565 59.772 58.100 0.179 0.000 1.263 393 Y CB -1.217 37.338 38.460 0.159 0.000 0.974 393 Y HN 0.117 nan 8.280 nan 0.000 0.547 394 T N -1.915 112.809 114.554 0.282 0.000 3.054 394 T HA 0.140 4.497 4.350 0.012 0.000 0.255 394 T C 1.805 176.545 174.700 0.067 0.000 1.035 394 T CA 0.388 62.600 62.100 0.187 0.000 0.941 394 T CB 0.156 69.092 68.868 0.114 0.000 1.026 394 T HN 0.043 nan 8.240 nan 0.000 0.533 395 V N 1.184 121.091 119.914 -0.012 0.000 2.500 395 V HA 0.067 4.194 4.120 0.012 0.000 0.243 395 V C 2.424 178.531 176.094 0.022 0.000 1.039 395 V CA 0.755 62.975 62.300 -0.135 0.000 1.053 395 V CB -0.644 30.846 31.823 -0.555 0.000 0.695 395 V HN 0.395 nan 8.190 nan 0.000 0.463 396 L N -0.768 120.500 121.223 0.075 0.000 1.978 396 L HA -0.265 4.082 4.340 0.012 0.000 0.218 396 L C 2.504 179.640 176.870 0.445 0.000 1.075 396 L CA 2.301 57.271 54.840 0.216 0.000 0.767 396 L CB -0.714 41.324 42.059 -0.035 0.000 0.890 396 L HN 0.316 nan 8.230 nan 0.000 0.434 397 F N 0.911 120.998 119.950 0.228 0.000 2.063 397 F HA -0.220 4.315 4.527 0.013 0.000 0.298 397 F C 2.332 178.212 175.800 0.134 0.000 1.109 397 F CA 1.723 59.778 58.000 0.092 0.000 1.212 397 F CB -1.034 37.980 39.000 0.023 0.000 0.973 397 F HN 0.035 nan 8.300 nan 0.000 0.480 398 G N -1.019 107.994 108.800 0.355 0.000 2.471 398 G HA2 -0.121 3.846 3.960 0.012 0.000 0.219 398 G HA3 -0.121 3.846 3.960 0.012 0.000 0.219 398 G C 1.789 176.926 174.900 0.395 0.000 1.125 398 G CA 0.906 46.196 45.100 0.316 0.000 0.775 398 G HN 0.346 nan 8.290 nan 0.000 0.548 399 V N 0.629 120.738 119.914 0.324 0.000 2.358 399 V HA -0.154 3.974 4.120 0.012 0.000 0.246 399 V C 2.984 179.276 176.094 0.330 0.000 1.047 399 V CA 2.145 64.605 62.300 0.266 0.000 1.035 399 V CB -0.162 31.774 31.823 0.189 0.000 0.658 399 V HN 0.479 nan 8.190 nan 0.000 0.452 400 S N -0.278 115.634 115.700 0.353 0.000 2.402 400 S HA -0.189 4.289 4.470 0.012 0.000 0.229 400 S C 2.044 176.795 174.600 0.251 0.000 1.021 400 S CA 1.309 59.685 58.200 0.293 0.000 0.974 400 S CB -0.250 63.080 63.200 0.217 0.000 0.800 400 S HN 0.450 nan 8.310 nan 0.000 0.484 401 R N 0.954 121.656 120.500 0.337 0.000 2.313 401 R HA 0.374 4.721 4.340 0.012 0.000 0.199 401 R C 1.617 178.074 176.300 0.262 0.000 0.958 401 R CA 0.868 57.184 56.100 0.361 0.000 1.047 401 R CB -0.802 29.756 30.300 0.430 0.000 0.955 401 R HN 0.360 nan 8.270 nan 0.000 0.481 402 A N -0.025 122.851 122.820 0.093 0.000 2.072 402 A HA 0.090 4.417 4.320 0.012 0.000 0.216 402 A C 1.806 179.235 177.584 -0.258 0.000 1.156 402 A CA 0.363 52.218 52.037 -0.305 0.000 0.701 402 A CB -0.252 18.354 19.000 -0.658 0.000 0.816 402 A HN 0.301 nan 8.150 nan 0.000 0.458 403 L N -0.619 120.519 121.223 -0.141 0.000 1.955 403 L HA -0.174 4.174 4.340 0.012 0.000 0.213 403 L C 2.843 179.782 176.870 0.116 0.000 1.072 403 L CA 1.749 56.519 54.840 -0.117 0.000 0.755 403 L CB -1.137 40.950 42.059 0.046 0.000 0.888 403 L HN 0.474 nan 8.230 nan 0.000 0.432 404 G N -0.965 107.955 108.800 0.199 0.000 2.422 404 G HA2 -0.152 3.815 3.960 0.012 0.000 0.218 404 G HA3 -0.152 3.815 3.960 0.012 0.000 0.218 404 G C 1.646 176.713 174.900 0.278 0.000 1.140 404 G CA 0.638 45.910 45.100 0.285 0.000 0.775 404 G HN 0.161 nan 8.290 nan 0.000 0.545 405 V N 0.837 120.893 119.914 0.237 0.000 2.270 405 V HA -0.078 4.049 4.120 0.012 0.000 0.245 405 V C 2.878 179.060 176.094 0.146 0.000 1.043 405 V CA 1.558 64.002 62.300 0.241 0.000 1.014 405 V CB -0.262 31.747 31.823 0.309 0.000 0.645 405 V HN 0.368 nan 8.190 nan 0.000 0.447 406 L N -0.303 120.937 121.223 0.027 0.000 2.291 406 L HA -0.041 4.307 4.340 0.012 0.000 0.214 406 L C 2.671 179.648 176.870 0.178 0.000 1.120 406 L CA 0.944 55.787 54.840 0.004 0.000 0.799 406 L CB -0.926 41.017 42.059 -0.194 0.000 0.925 406 L HN 0.359 nan 8.230 nan 0.000 0.446 407 A N 0.640 123.658 122.820 0.330 0.000 1.881 407 A HA -0.358 3.969 4.320 0.012 0.000 0.219 407 A C 2.265 179.964 177.584 0.191 0.000 1.215 407 A CA 2.601 54.853 52.037 0.358 0.000 0.648 407 A CB -0.645 18.561 19.000 0.345 0.000 0.832 407 A HN 0.435 nan 8.150 nan 0.000 0.455 408 Q N -1.245 118.616 119.800 0.103 0.000 2.137 408 Q HA -0.010 4.338 4.340 0.012 0.000 0.198 408 Q C 1.803 177.843 176.000 0.068 0.000 0.960 408 Q CA 1.255 57.035 55.803 -0.038 0.000 0.847 408 Q CB -0.464 28.007 28.738 -0.445 0.000 0.915 408 Q HN 0.464 nan 8.270 nan 0.000 0.448 409 L N 0.374 121.657 121.223 0.100 0.000 2.051 409 L HA -0.183 4.165 4.340 0.012 0.000 0.214 409 L C 1.941 178.842 176.870 0.052 0.000 1.076 409 L CA 1.864 56.757 54.840 0.087 0.000 0.758 409 L CB -0.690 41.411 42.059 0.069 0.000 0.890 409 L HN 0.423 nan 8.230 nan 0.000 0.433 410 I N -2.499 118.109 120.570 0.063 0.000 2.353 410 I HA -0.288 3.889 4.170 0.012 0.000 0.248 410 I C 2.023 178.078 176.117 -0.102 0.000 1.119 410 I CA 1.295 62.600 61.300 0.010 0.000 1.417 410 I CB -0.423 37.587 38.000 0.017 0.000 1.078 410 I HN 0.361 nan 8.210 nan 0.000 0.421 411 W N 0.943 122.168 121.300 -0.126 0.000 2.678 411 W HA -0.073 4.594 4.660 0.013 0.000 0.256 411 W C 2.707 179.055 176.519 -0.284 0.000 1.280 411 W CA 0.618 57.831 57.345 -0.220 0.000 1.345 411 W CB -0.138 29.170 29.460 -0.253 0.000 1.118 411 W HN 0.004 nan 8.180 nan 0.000 0.629 412 S N -0.203 115.493 115.700 -0.006 0.000 2.395 412 S HA -0.117 4.360 4.470 0.012 0.000 0.225 412 S C 1.664 176.255 174.600 -0.015 0.000 1.027 412 S CA 0.786 58.945 58.200 -0.068 0.000 0.965 412 S CB -0.241 63.051 63.200 0.153 0.000 0.812 412 S HN 0.053 nan 8.310 nan 0.000 0.482 413 R N 1.406 121.927 120.500 0.036 0.000 2.307 413 R HA 0.308 4.655 4.340 0.012 0.000 0.199 413 R C 1.586 177.984 176.300 0.164 0.000 1.000 413 R CA 0.675 56.845 56.100 0.117 0.000 1.023 413 R CB -0.449 29.902 30.300 0.085 0.000 0.908 413 R HN 0.406 nan 8.270 nan 0.000 0.473 414 A N -1.051 121.802 122.820 0.055 0.000 2.197 414 A HA 0.217 4.544 4.320 0.012 0.000 0.210 414 A C 1.477 179.022 177.584 -0.065 0.000 1.180 414 A CA 0.006 52.058 52.037 0.025 0.000 0.846 414 A CB 0.150 18.878 19.000 -0.453 0.000 0.884 414 A HN 0.253 nan 8.150 nan 0.000 0.487 415 L N -0.621 120.524 121.223 -0.131 0.000 2.567 415 L HA 0.171 4.519 4.340 0.012 0.000 0.225 415 L C 1.567 178.426 176.870 -0.017 0.000 1.119 415 L CA 0.458 55.206 54.840 -0.154 0.000 0.871 415 L CB -0.132 41.594 42.059 -0.554 0.000 1.036 415 L HN 0.507 nan 8.230 nan 0.000 0.459 416 G N 0.986 109.805 108.800 0.032 0.000 2.441 416 G HA2 -0.313 3.655 3.960 0.012 0.000 0.298 416 G HA3 -0.313 3.655 3.960 0.012 0.000 0.298 416 G C 0.138 175.190 174.900 0.252 0.000 0.949 416 G CA -0.147 45.019 45.100 0.110 0.000 1.072 416 G HN 0.075 nan 8.290 nan 0.000 0.512 417 F N 0.135 120.140 119.950 0.091 0.000 2.629 417 F HA 0.135 4.669 4.527 0.012 0.000 0.377 417 F C 0.113 175.957 175.800 0.072 0.000 1.101 417 F CA -1.392 56.668 58.000 0.100 0.000 1.301 417 F CB 0.025 39.108 39.000 0.138 0.000 1.062 417 F HN 0.173 nan 8.300 nan 0.000 0.583 418 P HA 0.154 nan 4.420 nan 0.000 0.313 418 P C -0.832 176.519 177.300 0.085 0.000 1.419 418 P CA -0.045 63.123 63.100 0.113 0.000 0.842 418 P CB 0.426 32.168 31.700 0.071 0.000 2.041 419 L N -0.902 120.356 121.223 0.058 0.000 2.376 419 L HA 0.378 4.725 4.340 0.012 0.000 0.275 419 L C -0.136 176.758 176.870 0.041 0.000 0.987 419 L CA -0.741 54.123 54.840 0.041 0.000 0.828 419 L CB 1.261 43.345 42.059 0.041 0.000 1.249 419 L HN 0.213 nan 8.230 nan 0.000 0.409 420 E N 4.620 124.849 120.200 0.049 0.000 1.855 420 E HA -0.023 4.334 4.350 0.012 0.000 0.259 420 E C -0.493 176.138 176.600 0.052 0.000 1.229 420 E CA -0.023 56.423 56.400 0.076 0.000 1.042 420 E CB 0.125 29.911 29.700 0.143 0.000 1.079 420 E HN 0.389 nan 8.360 nan 0.000 0.434 421 R N 5.162 125.685 120.500 0.039 0.000 2.471 421 R HA 0.255 4.602 4.340 0.012 0.000 0.292 421 R C -2.155 174.159 176.300 0.024 0.000 1.192 421 R CA -1.727 54.390 56.100 0.027 0.000 1.257 421 R CB 0.386 30.699 30.300 0.022 0.000 1.130 421 R HN 0.482 nan 8.270 nan 0.000 0.558 422 P HA 0.135 nan 4.420 nan 0.000 0.274 422 P C -0.745 176.558 177.300 0.004 0.000 1.264 422 P CA -0.413 62.697 63.100 0.018 0.000 0.795 422 P CB 0.651 32.366 31.700 0.024 0.000 1.064 423 K N 0.420 120.817 120.400 -0.005 0.000 2.316 423 K HA 0.386 4.714 4.320 0.012 0.000 0.267 423 K C -0.564 176.020 176.600 -0.026 0.000 1.025 423 K CA -0.402 55.877 56.287 -0.014 0.000 0.896 423 K CB 0.139 32.630 32.500 -0.015 0.000 1.124 423 K HN 0.500 nan 8.250 nan 0.000 0.451 424 S N 3.606 119.290 115.700 -0.027 0.000 2.562 424 S HA 0.569 5.046 4.470 0.012 0.000 0.275 424 S C -0.141 174.430 174.600 -0.050 0.000 1.281 424 S CA -0.843 57.332 58.200 -0.042 0.000 1.045 424 S CB 0.859 64.038 63.200 -0.035 0.000 0.962 424 S HN 0.595 nan 8.310 nan 0.000 0.503 425 M N 3.833 123.386 119.600 -0.078 0.000 2.227 425 M HA 0.409 4.896 4.480 0.012 0.000 0.335 425 M C 0.129 176.374 176.300 -0.092 0.000 1.053 425 M CA -0.126 55.124 55.300 -0.083 0.000 0.973 425 M CB 1.911 34.445 32.600 -0.111 0.000 1.623 425 M HN 0.976 nan 8.290 nan 0.000 0.434 426 S N 2.133 117.804 115.700 -0.049 0.000 2.608 426 S HA 0.277 4.754 4.470 0.012 0.000 0.261 426 S C 0.869 175.467 174.600 -0.003 0.000 1.314 426 S CA -0.200 57.986 58.200 -0.023 0.000 0.992 426 S CB 0.687 63.887 63.200 0.000 0.000 0.935 426 S HN 0.768 nan 8.310 nan 0.000 0.564 427 T N 1.319 115.906 114.554 0.056 0.000 2.595 427 T HA -0.127 4.231 4.350 0.012 0.000 0.264 427 T C 1.339 176.092 174.700 0.087 0.000 1.058 427 T CA 1.744 63.927 62.100 0.138 0.000 1.166 427 T CB -0.749 68.220 68.868 0.168 0.000 0.863 427 T HN 0.693 nan 8.240 nan 0.000 0.415 428 D N 0.752 121.186 120.400 0.057 0.000 2.123 428 D HA -0.077 4.570 4.640 0.012 0.000 0.196 428 D C 2.316 178.634 176.300 0.030 0.000 0.992 428 D CA 1.366 55.390 54.000 0.040 0.000 0.833 428 D CB -0.532 40.285 40.800 0.028 0.000 0.954 428 D HN 0.491 nan 8.370 nan 0.000 0.455 429 G N 0.636 109.449 108.800 0.021 0.000 2.509 429 G HA2 -0.153 3.814 3.960 0.012 0.000 0.218 429 G HA3 -0.153 3.814 3.960 0.012 0.000 0.218 429 G C 1.749 176.655 174.900 0.010 0.000 1.124 429 G CA -0.040 45.067 45.100 0.011 0.000 0.776 429 G HN 0.232 nan 8.290 nan 0.000 0.547 430 L N -0.168 121.066 121.223 0.020 0.000 2.217 430 L HA 0.151 4.498 4.340 0.012 0.000 0.211 430 L C 2.693 179.592 176.870 0.047 0.000 1.107 430 L CA 0.359 55.214 54.840 0.025 0.000 0.783 430 L CB -0.106 41.979 42.059 0.042 0.000 0.919 430 L HN 0.220 nan 8.230 nan 0.000 0.442 431 I N -0.236 120.367 120.570 0.055 0.000 2.202 431 I HA -0.304 3.873 4.170 0.012 0.000 0.242 431 I C 2.461 178.596 176.117 0.030 0.000 1.091 431 I CA 1.238 62.567 61.300 0.049 0.000 1.368 431 I CB -0.140 37.889 38.000 0.049 0.000 1.058 431 I HN 0.182 nan 8.210 nan 0.000 0.410 432 K N 0.584 120.998 120.400 0.023 0.000 2.439 432 K HA -0.150 4.177 4.320 0.012 0.000 0.197 432 K C 1.932 178.539 176.600 0.012 0.000 1.041 432 K CA 0.567 56.863 56.287 0.015 0.000 0.970 432 K CB 0.247 32.754 32.500 0.012 0.000 0.773 432 K HN 0.106 nan 8.250 nan 0.000 0.479 433 L N 0.215 121.446 121.223 0.014 0.000 2.013 433 L HA -0.109 4.239 4.340 0.012 0.000 0.204 433 L C 2.178 179.055 176.870 0.011 0.000 1.081 433 L CA 1.310 56.156 54.840 0.009 0.000 0.751 433 L CB -0.923 41.139 42.059 0.005 0.000 0.901 433 L HN 0.010 nan 8.230 nan 0.000 0.440 434 V N -0.927 118.997 119.914 0.017 0.000 2.270 434 V HA -0.230 3.897 4.120 0.012 0.000 0.245 434 V C 2.049 178.151 176.094 0.013 0.000 1.043 434 V CA 2.574 64.884 62.300 0.017 0.000 1.014 434 V CB -0.157 31.682 31.823 0.026 0.000 0.645 434 V HN 0.674 nan 8.190 nan 0.000 0.447 435 D N -1.285 119.124 120.400 0.015 0.000 2.490 435 D HA -0.013 4.634 4.640 0.012 0.000 0.244 435 D C 2.194 178.500 176.300 0.009 0.000 0.979 435 D CA 1.299 55.306 54.000 0.012 0.000 0.924 435 D CB 0.301 41.110 40.800 0.014 0.000 1.075 435 D HN 0.426 nan 8.370 nan 0.000 0.488 436 S N -0.856 114.850 115.700 0.010 0.000 2.474 436 S HA -0.035 4.442 4.470 0.012 0.000 0.235 436 S C 0.913 175.516 174.600 0.006 0.000 0.997 436 S CA 0.511 58.716 58.200 0.008 0.000 0.949 436 S CB -0.091 63.115 63.200 0.009 0.000 0.766 436 S HN 0.160 nan 8.310 nan 0.000 0.517 437 K N 0.000 120.404 120.400 0.006 0.000 2.780 437 K HA 0.000 4.327 4.320 0.012 0.000 0.191 437 K CA 0.000 56.290 56.287 0.004 0.000 0.838 437 K CB 0.000 32.502 32.500 0.004 0.000 1.064 437 K HN 0.000 nan 8.250 nan 0.000 0.543