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 1al6_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNLKDVLAS LIPKEQARIK TFRQQHGNTA VGQITVDMSY GGMRGMKGLI DATA SEQUENCE YETSVLDPDE GIRFRGFSIP ECQKLLPKAG GGEEPLPEGL FWLLVTGQIP DATA SEQUENCE TPEQVSWVSK EWAKRAALPS HVVTMLDNFP TNLHPMSQLS AAITALNSES DATA SEQUENCE NFARAYAEGI NRTKYWEFVY EDAMDLIAKL PCVAAKIYRN LYRAGSSIGA DATA SEQUENCE IDSKLDWSHN FTNMLGYTDP QFTELMRLYL TIHSDHEGGN VSAHTSHLVG DATA SEQUENCE SALSDPYLSF AAAMNGLAGP LHGLANQEVL LWLSQLQKDL GADASDEKLR DATA SEQUENCE DYIWNTLNSG RVVPGYGHAV LRKTDPRYTC QREFALKHLP SDPMFKLVAQ DATA SEQUENCE LYKIVPNVLL EQGKAKNPWP NVDAHSGVLL QYYGMTEMNY YTVLFGVSRA DATA SEQUENCE LGVLAQLIWS RALGFPLERP KSMSTAGLEK LSAGG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.516 174.600 -0.141 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 3 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 4 T N 2.581 116.989 114.554 -0.244 0.000 2.817 4 T HA 0.541 4.870 4.350 -0.035 0.000 0.293 4 T C -0.562 173.649 174.700 -0.815 0.000 0.964 4 T CA -0.115 61.704 62.100 -0.468 0.000 1.085 4 T CB 0.796 69.332 68.868 -0.553 0.000 0.921 4 T HN 0.406 nan 8.240 nan 0.000 0.502 5 N N 2.832 121.146 118.700 -0.643 0.000 2.699 5 N HA 0.157 4.876 4.740 -0.035 0.000 0.271 5 N C 0.597 175.866 175.510 -0.401 0.000 1.216 5 N CA -0.381 52.305 53.050 -0.607 0.000 0.844 5 N CB 0.679 39.034 38.487 -0.220 0.000 1.462 5 N HN 0.342 nan 8.380 nan 0.000 0.555 6 L N 4.196 125.144 121.223 -0.458 0.000 2.079 6 L HA -0.079 4.239 4.340 -0.035 0.000 0.210 6 L C 2.190 178.917 176.870 -0.239 0.000 1.081 6 L CA 1.927 56.607 54.840 -0.267 0.000 0.752 6 L CB -0.352 41.724 42.059 0.030 0.000 0.896 6 L HN 0.594 nan 8.230 nan 0.000 0.433 7 K N -0.785 119.469 120.400 -0.245 0.000 2.063 7 K HA -0.199 4.100 4.320 -0.035 0.000 0.208 7 K C 1.686 178.176 176.600 -0.183 0.000 1.048 7 K CA 1.744 57.782 56.287 -0.415 0.000 0.928 7 K CB -0.112 32.069 32.500 -0.532 0.000 0.713 7 K HN 0.445 nan 8.250 nan 0.000 0.442 8 D N 0.019 120.330 120.400 -0.147 0.000 2.178 8 D HA -0.116 4.503 4.640 -0.035 0.000 0.202 8 D C 1.931 178.161 176.300 -0.116 0.000 0.974 8 D CA 0.768 54.708 54.000 -0.100 0.000 0.841 8 D CB -0.026 40.723 40.800 -0.085 0.000 0.953 8 D HN 0.020 nan 8.370 nan 0.000 0.478 9 V N 1.258 121.080 119.914 -0.152 0.000 2.307 9 V HA -0.202 3.897 4.120 -0.035 0.000 0.245 9 V C 2.687 178.659 176.094 -0.203 0.000 1.045 9 V CA 1.069 63.281 62.300 -0.148 0.000 1.024 9 V CB -0.430 31.297 31.823 -0.162 0.000 0.651 9 V HN 0.168 nan 8.190 nan 0.000 0.449 10 L N 0.121 121.164 121.223 -0.300 0.000 2.079 10 L HA -0.184 4.135 4.340 -0.035 0.000 0.210 10 L C 2.662 179.223 176.870 -0.516 0.000 1.081 10 L CA 1.505 56.059 54.840 -0.476 0.000 0.752 10 L CB -0.702 40.954 42.059 -0.673 0.000 0.896 10 L HN 0.376 nan 8.230 nan 0.000 0.433 11 A N -1.179 121.466 122.820 -0.292 0.000 2.024 11 A HA -0.192 4.106 4.320 -0.035 0.000 0.220 11 A C 2.466 179.970 177.584 -0.134 0.000 1.164 11 A CA 2.148 54.102 52.037 -0.138 0.000 0.643 11 A CB -0.387 18.639 19.000 0.042 0.000 0.806 11 A HN 0.403 nan 8.150 nan 0.000 0.451 12 S N -0.947 114.675 115.700 -0.129 0.000 2.404 12 S HA 0.097 4.545 4.470 -0.035 0.000 0.223 12 S C 1.796 176.346 174.600 -0.083 0.000 1.040 12 S CA 0.698 58.849 58.200 -0.083 0.000 0.957 12 S CB -0.286 62.879 63.200 -0.059 0.000 0.826 12 S HN 0.502 nan 8.310 nan 0.000 0.491 13 L N 1.328 122.490 121.223 -0.101 0.000 2.017 13 L HA -0.081 4.238 4.340 -0.035 0.000 0.208 13 L C 2.040 178.919 176.870 0.014 0.000 1.073 13 L CA 1.129 55.960 54.840 -0.015 0.000 0.745 13 L CB -0.379 41.702 42.059 0.037 0.000 0.894 13 L HN 0.295 nan 8.230 nan 0.000 0.432 14 I N -0.092 120.373 120.570 -0.175 0.000 2.113 14 I HA -0.284 3.865 4.170 -0.035 0.000 0.242 14 I C -0.530 175.550 176.117 -0.063 0.000 1.064 14 I CA 1.711 62.880 61.300 -0.218 0.000 1.320 14 I CB -1.498 36.101 38.000 -0.668 0.000 1.028 14 I HN 0.265 nan 8.210 nan 0.000 0.406 15 P HA -0.152 nan 4.420 nan 0.000 0.218 15 P C 1.082 178.385 177.300 0.004 0.000 1.149 15 P CA 1.373 64.461 63.100 -0.020 0.000 0.817 15 P CB -0.163 31.527 31.700 -0.017 0.000 0.785 16 K N 0.022 120.425 120.400 0.004 0.000 2.062 16 K HA -0.078 4.221 4.320 -0.035 0.000 0.205 16 K C 1.799 178.409 176.600 0.017 0.000 1.051 16 K CA 1.043 57.334 56.287 0.008 0.000 0.941 16 K CB -0.792 31.707 32.500 -0.001 0.000 0.719 16 K HN 0.171 nan 8.250 nan 0.000 0.440 17 E N 1.841 122.062 120.200 0.035 0.000 2.072 17 E HA -0.146 4.183 4.350 -0.035 0.000 0.191 17 E C 2.195 178.829 176.600 0.056 0.000 0.985 17 E CA 1.021 57.437 56.400 0.027 0.000 0.801 17 E CB -0.152 29.566 29.700 0.030 0.000 0.750 17 E HN 0.401 nan 8.360 nan 0.000 0.452 18 Q N 0.488 120.329 119.800 0.069 0.000 2.045 18 Q HA -0.181 4.138 4.340 -0.035 0.000 0.206 18 Q C 2.236 178.279 176.000 0.072 0.000 0.991 18 Q CA 1.936 57.784 55.803 0.074 0.000 0.851 18 Q CB -0.323 28.447 28.738 0.054 0.000 0.911 18 Q HN 0.268 nan 8.270 nan 0.000 0.418 19 A N 1.572 124.423 122.820 0.052 0.000 1.883 19 A HA -0.274 4.025 4.320 -0.035 0.000 0.217 19 A C 2.063 179.685 177.584 0.062 0.000 1.186 19 A CA 1.904 53.971 52.037 0.050 0.000 0.624 19 A CB -0.704 18.316 19.000 0.033 0.000 0.822 19 A HN 0.407 nan 8.150 nan 0.000 0.444 20 R N -0.221 120.310 120.500 0.051 0.000 2.081 20 R HA -0.067 4.251 4.340 -0.035 0.000 0.235 20 R C 1.813 178.180 176.300 0.111 0.000 1.131 20 R CA 2.043 58.174 56.100 0.052 0.000 0.960 20 R CB -0.521 29.779 30.300 0.001 0.000 0.856 20 R HN 0.467 nan 8.270 nan 0.000 0.436 21 I N 1.160 121.807 120.570 0.127 0.000 2.353 21 I HA -0.193 3.956 4.170 -0.035 0.000 0.248 21 I C 2.612 178.853 176.117 0.206 0.000 1.119 21 I CA 1.300 62.727 61.300 0.212 0.000 1.417 21 I CB -0.257 37.868 38.000 0.208 0.000 1.078 21 I HN 0.299 nan 8.210 nan 0.000 0.421 22 K N 0.994 121.479 120.400 0.141 0.000 2.001 22 K HA -0.218 4.081 4.320 -0.035 0.000 0.214 22 K C 1.972 178.635 176.600 0.105 0.000 1.050 22 K CA 2.405 58.755 56.287 0.106 0.000 0.934 22 K CB -0.345 32.203 32.500 0.080 0.000 0.718 22 K HN 0.157 nan 8.250 nan 0.000 0.443 23 T N 0.753 115.378 114.554 0.119 0.000 2.746 23 T HA -0.148 4.181 4.350 -0.035 0.000 0.267 23 T C 1.426 176.241 174.700 0.192 0.000 1.039 23 T CA 1.333 63.506 62.100 0.121 0.000 1.142 23 T CB -0.450 68.483 68.868 0.107 0.000 0.866 23 T HN 0.312 nan 8.240 nan 0.000 0.444 24 F N 2.525 122.508 119.950 0.054 0.000 2.095 24 F HA -0.049 4.456 4.527 -0.037 0.000 0.298 24 F C 2.274 178.132 175.800 0.097 0.000 1.104 24 F CA 1.114 59.164 58.000 0.084 0.000 1.232 24 F CB -0.405 38.629 39.000 0.058 0.000 0.987 24 F HN -0.037 nan 8.300 nan 0.000 0.475 25 R N -0.174 120.290 120.500 -0.060 0.000 2.148 25 R HA -0.124 4.195 4.340 -0.035 0.000 0.227 25 R C 2.266 178.495 176.300 -0.119 0.000 1.103 25 R CA 1.204 57.181 56.100 -0.205 0.000 0.983 25 R CB -0.415 29.833 30.300 -0.087 0.000 0.874 25 R HN 0.473 nan 8.270 nan 0.000 0.451 26 Q N 0.494 120.275 119.800 -0.033 0.000 2.050 26 Q HA -0.226 4.093 4.340 -0.035 0.000 0.202 26 Q C 1.958 177.914 176.000 -0.072 0.000 0.980 26 Q CA 1.652 57.437 55.803 -0.030 0.000 0.840 26 Q CB 0.044 28.787 28.738 0.008 0.000 0.898 26 Q HN 0.423 nan 8.270 nan 0.000 0.424 27 Q N -1.326 118.433 119.800 -0.067 0.000 2.212 27 Q HA -0.038 4.280 4.340 -0.035 0.000 0.199 27 Q C 1.008 176.754 176.000 -0.423 0.000 0.950 27 Q CA 0.785 56.476 55.803 -0.187 0.000 0.863 27 Q CB 0.477 29.160 28.738 -0.091 0.000 0.944 27 Q HN 0.387 nan 8.270 nan 0.000 0.465 28 H N -2.128 116.816 119.070 -0.210 0.000 3.078 28 H HA 0.230 4.765 4.556 -0.036 0.000 0.263 28 H C 1.478 176.619 175.328 -0.311 0.000 1.177 28 H CA 0.492 56.382 56.048 -0.265 0.000 1.128 28 H CB 0.822 30.390 29.762 -0.324 0.000 1.623 28 H HN 0.311 nan 8.280 nan 0.000 0.592 29 G N 2.220 110.897 108.800 -0.205 0.000 2.503 29 G HA2 -0.312 3.626 3.960 -0.035 0.000 0.221 29 G HA3 -0.312 3.626 3.960 -0.035 0.000 0.221 29 G C 1.439 176.276 174.900 -0.104 0.000 1.131 29 G CA 1.123 46.121 45.100 -0.170 0.000 0.756 29 G HN 0.466 nan 8.290 nan 0.000 0.572 30 N N 0.122 118.774 118.700 -0.081 0.000 2.280 30 N HA -0.000 4.718 4.740 -0.035 0.000 0.192 30 N C -0.068 175.426 175.510 -0.027 0.000 1.109 30 N CA 0.161 53.181 53.050 -0.051 0.000 0.855 30 N CB -0.138 38.321 38.487 -0.047 0.000 0.974 30 N HN 0.034 nan 8.380 nan 0.000 0.482 31 T N 1.474 116.023 114.554 -0.008 0.000 2.870 31 T HA 0.393 4.722 4.350 -0.035 0.000 0.300 31 T C 0.322 175.027 174.700 0.008 0.000 0.989 31 T CA -0.385 61.737 62.100 0.036 0.000 1.139 31 T CB 1.228 70.183 68.868 0.145 0.000 0.920 31 T HN 0.325 nan 8.240 nan 0.000 0.537 32 A N 2.534 125.360 122.820 0.010 0.000 2.328 32 A HA 0.486 4.785 4.320 -0.035 0.000 0.284 32 A C 1.252 178.837 177.584 0.002 0.000 1.160 32 A CA -0.731 51.306 52.037 -0.000 0.000 0.818 32 A CB 0.265 19.264 19.000 -0.001 0.000 1.087 32 A HN 0.941 nan 8.150 nan 0.000 0.504 33 V N 0.376 120.287 119.914 -0.005 0.000 3.578 33 V HA 0.636 4.735 4.120 -0.035 0.000 0.290 33 V C 0.641 176.730 176.094 -0.009 0.000 1.376 33 V CA 0.647 62.944 62.300 -0.005 0.000 1.083 33 V CB -0.655 31.164 31.823 -0.007 0.000 0.911 33 V HN 1.611 nan 8.190 nan 0.000 0.433 34 G N -0.646 108.149 108.800 -0.009 0.000 2.356 34 G HA2 0.481 4.420 3.960 -0.035 0.000 0.294 34 G HA3 0.481 4.420 3.960 -0.035 0.000 0.294 34 G C -2.056 172.839 174.900 -0.009 0.000 1.423 34 G CA -0.692 44.402 45.100 -0.010 0.000 0.806 34 G HN 0.148 nan 8.290 nan 0.000 0.527 35 Q N -0.828 118.967 119.800 -0.007 0.000 2.399 35 Q HA 0.633 4.952 4.340 -0.035 0.000 0.276 35 Q C -0.816 175.180 176.000 -0.006 0.000 1.098 35 Q CA -0.872 54.928 55.803 -0.006 0.000 0.827 35 Q CB 3.014 31.751 28.738 -0.002 0.000 1.386 35 Q HN 0.490 nan 8.270 nan 0.000 0.443 36 I N 1.295 121.862 120.570 -0.005 0.000 2.378 36 I HA 0.321 4.470 4.170 -0.035 0.000 0.291 36 I C 0.263 176.381 176.117 0.002 0.000 0.992 36 I CA -0.494 60.803 61.300 -0.005 0.000 1.154 36 I CB 1.847 39.840 38.000 -0.012 0.000 1.315 36 I HN 0.631 nan 8.210 nan 0.000 0.448 37 T N 1.553 116.113 114.554 0.009 0.000 2.949 37 T HA 0.383 4.711 4.350 -0.035 0.000 0.287 37 T C 1.014 175.736 174.700 0.037 0.000 1.034 37 T CA -0.761 61.353 62.100 0.022 0.000 1.018 37 T CB 1.983 70.867 68.868 0.027 0.000 1.135 37 T HN 0.190 nan 8.240 nan 0.000 0.532 38 V N 1.032 120.984 119.914 0.063 0.000 2.332 38 V HA -0.161 3.937 4.120 -0.035 0.000 0.248 38 V C 2.414 178.625 176.094 0.195 0.000 1.055 38 V CA 2.170 64.543 62.300 0.123 0.000 1.038 38 V CB -0.765 31.152 31.823 0.157 0.000 0.651 38 V HN 0.891 nan 8.190 nan 0.000 0.450 39 D N -0.599 119.885 120.400 0.140 0.000 2.218 39 D HA -0.123 4.496 4.640 -0.035 0.000 0.204 39 D C 2.151 178.515 176.300 0.108 0.000 0.976 39 D CA 1.214 55.297 54.000 0.138 0.000 0.853 39 D CB -0.162 40.680 40.800 0.072 0.000 0.939 39 D HN 0.410 nan 8.370 nan 0.000 0.481 40 M N -0.210 119.426 119.600 0.061 0.000 2.200 40 M HA -0.088 4.370 4.480 -0.035 0.000 0.265 40 M C 2.268 178.577 176.300 0.014 0.000 1.066 40 M CA 0.816 56.134 55.300 0.030 0.000 1.127 40 M CB 0.023 32.628 32.600 0.009 0.000 1.379 40 M HN -0.166 nan 8.290 nan 0.000 0.420 41 S N -0.587 115.106 115.700 -0.012 0.000 2.383 41 S HA -0.109 4.340 4.470 -0.035 0.000 0.227 41 S C 1.638 176.149 174.600 -0.148 0.000 1.026 41 S CA 1.137 59.276 58.200 -0.102 0.000 0.981 41 S CB -0.292 62.801 63.200 -0.179 0.000 0.818 41 S HN 0.397 nan 8.310 nan 0.000 0.472 42 Y N 1.103 121.401 120.300 -0.004 0.000 2.457 42 Y HA 0.173 4.703 4.550 -0.034 0.000 0.292 42 Y C 2.193 178.089 175.900 -0.007 0.000 1.125 42 Y CA 0.442 58.539 58.100 -0.005 0.000 1.254 42 Y CB -0.274 38.183 38.460 -0.005 0.000 1.012 42 Y HN 0.305 nan 8.280 nan 0.000 0.555 43 G N -1.060 107.817 108.800 0.128 0.000 3.591 43 G HA2 0.359 4.297 3.960 -0.035 0.000 0.282 43 G HA3 0.359 4.297 3.960 -0.035 0.000 0.282 43 G C 1.008 175.926 174.900 0.029 0.000 1.238 43 G CA 0.052 45.195 45.100 0.071 0.000 0.993 43 G HN 0.448 nan 8.290 nan 0.000 0.542 44 G N 0.729 109.539 108.800 0.017 0.000 2.273 44 G HA2 -0.295 3.644 3.960 -0.035 0.000 0.280 44 G HA3 -0.295 3.644 3.960 -0.035 0.000 0.280 44 G C 0.895 175.793 174.900 -0.004 0.000 1.047 44 G CA 0.317 45.417 45.100 0.000 0.000 0.869 44 G HN 1.002 nan 8.290 nan 0.000 0.502 45 M N -3.002 116.595 119.600 -0.006 0.000 2.762 45 M HA -0.211 4.248 4.480 -0.035 0.000 0.190 45 M C 1.014 177.304 176.300 -0.016 0.000 0.586 45 M CA 1.524 56.817 55.300 -0.012 0.000 0.620 45 M CB -0.856 31.736 32.600 -0.013 0.000 2.269 45 M HN 0.503 nan 8.290 nan 0.000 0.563 46 R N 1.305 121.800 120.500 -0.008 0.000 2.502 46 R HA 0.296 4.615 4.340 -0.035 0.000 0.292 46 R C 1.337 177.631 176.300 -0.009 0.000 0.998 46 R CA 1.949 58.042 56.100 -0.010 0.000 1.056 46 R CB 0.113 30.412 30.300 -0.003 0.000 0.939 46 R HN 0.520 nan 8.270 nan 0.000 0.411 47 G N 3.300 112.090 108.800 -0.016 0.000 2.179 47 G HA2 -0.303 3.635 3.960 -0.035 0.000 0.260 47 G HA3 -0.303 3.635 3.960 -0.035 0.000 0.260 47 G C 0.071 174.957 174.900 -0.022 0.000 0.977 47 G CA 0.303 45.394 45.100 -0.015 0.000 0.641 47 G HN 0.520 nan 8.290 nan 0.000 0.533 48 M N 0.540 120.123 119.600 -0.029 0.000 2.144 48 M HA 0.304 4.763 4.480 -0.035 0.000 0.356 48 M C 0.435 176.704 176.300 -0.051 0.000 1.217 48 M CA -0.085 55.194 55.300 -0.035 0.000 1.087 48 M CB 1.091 33.670 32.600 -0.034 0.000 1.609 48 M HN 0.007 nan 8.290 nan 0.000 0.467 49 K N 2.053 122.426 120.400 -0.046 0.000 2.278 49 K HA 0.210 4.509 4.320 -0.035 0.000 0.289 49 K C 0.844 177.406 176.600 -0.065 0.000 1.080 49 K CA -0.139 56.115 56.287 -0.055 0.000 0.934 49 K CB 0.421 32.897 32.500 -0.041 0.000 1.093 49 K HN 0.939 nan 8.250 nan 0.000 0.459 50 G N 3.256 112.000 108.800 -0.094 0.000 2.945 50 G HA2 0.190 4.128 3.960 -0.035 0.000 0.225 50 G HA3 0.190 4.128 3.960 -0.035 0.000 0.225 50 G C -0.089 174.740 174.900 -0.119 0.000 1.046 50 G CA -0.100 44.941 45.100 -0.098 0.000 0.842 50 G HN 0.362 nan 8.290 nan 0.000 0.543 51 L N 0.562 121.698 121.223 -0.145 0.000 2.376 51 L HA 0.581 4.900 4.340 -0.035 0.000 0.258 51 L C -1.005 175.807 176.870 -0.097 0.000 1.013 51 L CA -1.181 53.568 54.840 -0.151 0.000 0.822 51 L CB 2.419 44.307 42.059 -0.286 0.000 1.388 51 L HN -0.235 nan 8.230 nan 0.000 0.413 52 I N 1.641 122.161 120.570 -0.082 0.000 2.336 52 I HA 0.326 4.475 4.170 -0.035 0.000 0.292 52 I C -1.275 174.957 176.117 0.193 0.000 0.991 52 I CA -0.240 61.067 61.300 0.011 0.000 1.227 52 I CB 1.169 39.128 38.000 -0.069 0.000 1.366 52 I HN 0.548 nan 8.210 nan 0.000 0.466 53 Y N 5.911 126.229 120.300 0.030 0.000 2.307 53 Y HA 0.257 4.783 4.550 -0.040 0.000 0.323 53 Y C 0.892 176.812 175.900 0.034 0.000 1.100 53 Y CA -0.437 57.700 58.100 0.061 0.000 1.140 53 Y CB 1.440 39.874 38.460 -0.043 0.000 1.159 53 Y HN 0.568 nan 8.280 nan 0.000 0.436 54 E N 1.212 121.328 120.200 -0.141 0.000 2.170 54 E HA -0.086 4.243 4.350 -0.035 0.000 0.191 54 E C 1.765 178.262 176.600 -0.170 0.000 0.981 54 E CA 1.457 57.748 56.400 -0.181 0.000 0.830 54 E CB 0.049 29.535 29.700 -0.357 0.000 0.775 54 E HN 0.868 nan 8.360 nan 0.000 0.470 55 T N -0.414 114.017 114.554 -0.206 0.000 2.788 55 T HA -0.073 4.256 4.350 -0.035 0.000 0.268 55 T C 1.289 176.076 174.700 0.144 0.000 1.044 55 T CA 0.962 63.033 62.100 -0.049 0.000 1.139 55 T CB -0.093 68.748 68.868 -0.045 0.000 0.867 55 T HN 0.131 nan 8.240 nan 0.000 0.454 56 S N -0.841 114.998 115.700 0.232 0.000 2.570 56 S HA 0.671 5.119 4.470 -0.035 0.000 0.270 56 S C -1.509 173.157 174.600 0.110 0.000 1.149 56 S CA -1.000 57.321 58.200 0.202 0.000 0.837 56 S CB 2.263 65.647 63.200 0.307 0.000 1.124 56 S HN 0.203 nan 8.310 nan 0.000 0.465 57 V N 1.872 121.771 119.914 -0.025 0.000 2.686 57 V HA 0.602 4.701 4.120 -0.035 0.000 0.306 57 V C -1.099 174.897 176.094 -0.163 0.000 1.065 57 V CA -0.644 61.612 62.300 -0.074 0.000 0.894 57 V CB 1.586 33.367 31.823 -0.070 0.000 1.004 57 V HN 0.941 nan 8.190 nan 0.000 0.424 58 L N 3.677 124.783 121.223 -0.195 0.000 2.295 58 L HA 0.666 4.984 4.340 -0.035 0.000 0.285 58 L C -0.392 176.376 176.870 -0.170 0.000 1.035 58 L CA 0.260 54.944 54.840 -0.259 0.000 0.806 58 L CB 1.431 43.253 42.059 -0.396 0.000 1.214 58 L HN 0.794 nan 8.230 nan 0.000 0.426 59 D N 5.649 125.954 120.400 -0.157 0.000 2.198 59 D HA 0.425 5.044 4.640 -0.035 0.000 0.245 59 D C -1.865 174.376 176.300 -0.098 0.000 1.079 59 D CA -1.847 52.087 54.000 -0.111 0.000 0.854 59 D CB 1.880 42.619 40.800 -0.102 0.000 1.148 59 D HN 0.364 nan 8.370 nan 0.000 0.456 60 P HA -0.084 nan 4.420 nan 0.000 0.219 60 P C 0.166 177.441 177.300 -0.042 0.000 1.146 60 P CA 1.032 64.108 63.100 -0.040 0.000 0.808 60 P CB 0.323 32.017 31.700 -0.010 0.000 0.779 61 D N -0.923 119.447 120.400 -0.051 0.000 2.338 61 D HA -0.021 4.598 4.640 -0.035 0.000 0.224 61 D C 1.639 177.892 176.300 -0.078 0.000 0.967 61 D CA 0.699 54.665 54.000 -0.057 0.000 0.896 61 D CB -0.079 40.693 40.800 -0.047 0.000 1.028 61 D HN 0.224 nan 8.370 nan 0.000 0.493 62 E N 0.288 120.439 120.200 -0.081 0.000 2.447 62 E HA 0.261 4.589 4.350 -0.035 0.000 0.195 62 E C 0.773 177.313 176.600 -0.099 0.000 1.028 62 E CA 0.268 56.617 56.400 -0.085 0.000 0.876 62 E CB 0.730 30.384 29.700 -0.077 0.000 0.885 62 E HN 0.259 nan 8.360 nan 0.000 0.500 63 G N 0.778 109.509 108.800 -0.116 0.000 2.660 63 G HA2 -0.278 3.660 3.960 -0.035 0.000 0.247 63 G HA3 -0.278 3.660 3.960 -0.035 0.000 0.247 63 G C -0.556 174.234 174.900 -0.184 0.000 1.328 63 G CA -0.435 44.587 45.100 -0.130 0.000 0.884 63 G HN 0.168 nan 8.290 nan 0.000 0.531 64 I N 0.735 121.176 120.570 -0.215 0.000 2.634 64 I HA 0.604 4.753 4.170 -0.035 0.000 0.284 64 I C 0.819 176.684 176.117 -0.419 0.000 1.124 64 I CA -0.045 61.040 61.300 -0.359 0.000 1.417 64 I CB 0.506 38.276 38.000 -0.382 0.000 1.396 64 I HN 0.577 nan 8.210 nan 0.000 0.571 65 R N 6.202 126.462 120.500 -0.400 0.000 2.561 65 R HA 0.431 4.749 4.340 -0.035 0.000 0.297 65 R C -1.620 174.530 176.300 -0.250 0.000 0.969 65 R CA -0.625 55.294 56.100 -0.301 0.000 0.879 65 R CB 1.376 31.581 30.300 -0.159 0.000 1.178 65 R HN 0.365 nan 8.270 nan 0.000 0.445 66 F N 3.120 123.131 119.950 0.102 0.000 2.334 66 F HA 0.338 4.842 4.527 -0.039 0.000 0.367 66 F C 0.670 176.558 175.800 0.148 0.000 1.115 66 F CA -0.913 57.166 58.000 0.133 0.000 1.116 66 F CB 0.935 40.041 39.000 0.177 0.000 1.230 66 F HN 0.362 nan 8.300 nan 0.000 0.484 67 R N 2.068 122.698 120.500 0.217 0.000 3.416 67 R HA -0.228 4.091 4.340 -0.035 0.000 0.263 67 R C 1.191 177.422 176.300 -0.115 0.000 1.053 67 R CA 0.770 56.915 56.100 0.075 0.000 0.705 67 R CB -2.001 28.392 30.300 0.155 0.000 1.124 67 R HN 1.175 nan 8.270 nan 0.000 0.444 68 G N -1.742 106.962 108.800 -0.160 0.000 2.199 68 G HA2 -0.349 3.590 3.960 -0.035 0.000 0.254 68 G HA3 -0.349 3.590 3.960 -0.035 0.000 0.254 68 G C 0.031 174.664 174.900 -0.444 0.000 0.982 68 G CA 0.348 45.233 45.100 -0.359 0.000 0.632 68 G HN 0.298 nan 8.290 nan 0.000 0.529 69 F N 2.246 122.227 119.950 0.052 0.000 2.421 69 F HA 0.660 5.165 4.527 -0.037 0.000 0.337 69 F C 1.076 176.901 175.800 0.042 0.000 1.105 69 F CA -0.373 57.664 58.000 0.061 0.000 1.049 69 F CB 1.754 40.821 39.000 0.112 0.000 1.139 69 F HN 0.250 nan 8.300 nan 0.000 0.479 70 S N 2.728 118.548 115.700 0.200 0.000 2.624 70 S HA 0.347 4.796 4.470 -0.035 0.000 0.263 70 S C 1.284 175.976 174.600 0.153 0.000 1.287 70 S CA -0.704 57.546 58.200 0.084 0.000 0.990 70 S CB 0.617 63.839 63.200 0.038 0.000 0.950 70 S HN 0.621 nan 8.310 nan 0.000 0.561 71 I N 1.330 121.956 120.570 0.092 0.000 2.118 71 I HA -0.110 4.039 4.170 -0.035 0.000 0.241 71 I C -0.659 175.525 176.117 0.112 0.000 1.070 71 I CA 1.330 62.718 61.300 0.147 0.000 1.327 71 I CB -1.726 36.332 38.000 0.097 0.000 1.034 71 I HN 0.526 nan 8.210 nan 0.000 0.405 72 P HA -0.167 nan 4.420 nan 0.000 0.216 72 P C 1.332 178.669 177.300 0.062 0.000 1.150 72 P CA 1.518 64.650 63.100 0.054 0.000 0.837 72 P CB -0.058 31.663 31.700 0.035 0.000 0.786 73 E N -0.976 119.280 120.200 0.094 0.000 2.051 73 E HA -0.163 4.166 4.350 -0.035 0.000 0.192 73 E C 2.109 178.727 176.600 0.030 0.000 0.991 73 E CA 1.347 57.807 56.400 0.099 0.000 0.799 73 E CB -0.688 29.151 29.700 0.231 0.000 0.748 73 E HN 0.197 nan 8.360 nan 0.000 0.449 74 C N 0.591 119.936 119.300 0.075 0.000 2.413 74 C HA -0.156 4.283 4.460 -0.035 0.000 0.276 74 C C 2.737 177.731 174.990 0.008 0.000 1.248 74 C CA 0.805 59.838 59.018 0.024 0.000 1.742 74 C CB -0.807 27.013 27.740 0.134 0.000 2.017 74 C HN 0.479 nan 8.230 nan 0.000 0.481 75 Q N 0.978 120.802 119.800 0.039 0.000 2.112 75 Q HA -0.269 4.050 4.340 -0.035 0.000 0.206 75 Q C 2.218 178.222 176.000 0.006 0.000 0.987 75 Q CA 2.233 58.054 55.803 0.029 0.000 0.858 75 Q CB -0.121 28.640 28.738 0.038 0.000 0.905 75 Q HN 0.723 nan 8.270 nan 0.000 0.420 76 K N -0.555 119.845 120.400 0.000 0.000 2.103 76 K HA -0.073 4.226 4.320 -0.035 0.000 0.204 76 K C 1.603 178.179 176.600 -0.041 0.000 1.052 76 K CA 1.056 57.335 56.287 -0.013 0.000 0.945 76 K CB 0.068 32.567 32.500 -0.002 0.000 0.722 76 K HN 0.225 nan 8.250 nan 0.000 0.443 77 L N 0.670 121.846 121.223 -0.078 0.000 2.298 77 L HA 0.193 4.512 4.340 -0.035 0.000 0.209 77 L C 0.593 177.393 176.870 -0.118 0.000 1.084 77 L CA -0.217 54.548 54.840 -0.125 0.000 0.816 77 L CB -0.034 41.878 42.059 -0.246 0.000 0.967 77 L HN 0.067 nan 8.230 nan 0.000 0.460 78 L N 1.153 122.318 121.223 -0.097 0.000 2.426 78 L HA 0.190 4.509 4.340 -0.035 0.000 0.271 78 L C -2.046 174.792 176.870 -0.053 0.000 1.169 78 L CA -1.945 52.849 54.840 -0.077 0.000 0.836 78 L CB -0.038 41.992 42.059 -0.049 0.000 1.112 78 L HN -0.224 nan 8.230 nan 0.000 0.465 79 P HA 0.120 nan 4.420 nan 0.000 0.268 79 P C -1.005 176.282 177.300 -0.021 0.000 1.205 79 P CA -0.004 63.068 63.100 -0.047 0.000 0.771 79 P CB 0.657 32.317 31.700 -0.065 0.000 0.858 80 K N 1.271 121.663 120.400 -0.013 0.000 2.245 80 K HA 0.716 5.015 4.320 -0.035 0.000 0.234 80 K C 0.025 176.629 176.600 0.007 0.000 1.021 80 K CA -0.870 55.419 56.287 0.003 0.000 0.898 80 K CB 0.989 33.491 32.500 0.004 0.000 1.163 80 K HN 0.408 nan 8.250 nan 0.000 0.459 81 A N 0.231 123.061 122.820 0.017 0.000 2.366 81 A HA 0.423 4.721 4.320 -0.035 0.000 0.249 81 A C 0.327 177.921 177.584 0.016 0.000 1.084 81 A CA 0.072 52.123 52.037 0.023 0.000 0.794 81 A CB -0.177 18.840 19.000 0.028 0.000 1.034 81 A HN 0.711 nan 8.150 nan 0.000 0.491 82 G N -0.548 108.265 108.800 0.021 0.000 2.248 82 G HA2 0.495 4.434 3.960 -0.035 0.000 0.260 82 G HA3 0.495 4.434 3.960 -0.035 0.000 0.260 82 G C 1.202 176.111 174.900 0.015 0.000 1.214 82 G CA 0.563 45.673 45.100 0.016 0.000 0.979 82 G HN 2.297 nan 8.290 nan 0.000 0.454 83 G N 1.410 110.216 108.800 0.010 0.000 2.205 83 G HA2 -0.030 3.909 3.960 -0.035 0.000 0.261 83 G HA3 -0.030 3.909 3.960 -0.035 0.000 0.261 83 G C 0.945 175.850 174.900 0.007 0.000 0.980 83 G CA 0.533 45.638 45.100 0.009 0.000 0.632 83 G HN 1.558 nan 8.290 nan 0.000 0.533 84 G N -0.985 107.819 108.800 0.007 0.000 2.599 84 G HA2 0.547 4.486 3.960 -0.035 0.000 0.264 84 G HA3 0.547 4.486 3.960 -0.035 0.000 0.264 84 G C 0.469 175.378 174.900 0.014 0.000 1.200 84 G CA 0.571 45.676 45.100 0.008 0.000 0.896 84 G HN 0.301 nan 8.290 nan 0.000 0.536 85 E N -1.117 119.098 120.200 0.025 0.000 2.414 85 E HA 0.035 4.364 4.350 -0.035 0.000 0.208 85 E C -0.058 176.569 176.600 0.046 0.000 0.820 85 E CA -0.093 56.328 56.400 0.035 0.000 1.143 85 E CB 0.539 30.270 29.700 0.051 0.000 1.150 85 E HN 0.441 nan 8.360 nan 0.000 0.540 86 E N 2.312 122.543 120.200 0.052 0.000 2.277 86 E HA 0.244 4.573 4.350 -0.035 0.000 0.274 86 E C -2.425 174.198 176.600 0.037 0.000 1.022 86 E CA -2.516 53.917 56.400 0.056 0.000 0.853 86 E CB 0.775 30.514 29.700 0.065 0.000 1.086 86 E HN 0.025 nan 8.360 nan 0.000 0.397 87 P HA 0.081 nan 4.420 nan 0.000 0.268 87 P C -0.125 177.205 177.300 0.050 0.000 1.205 87 P CA 0.026 63.145 63.100 0.031 0.000 0.771 87 P CB 0.563 32.279 31.700 0.027 0.000 0.858 88 L N 5.904 127.158 121.223 0.052 0.000 2.331 88 L HA 0.158 4.477 4.340 -0.035 0.000 0.278 88 L C -0.906 176.033 176.870 0.116 0.000 1.106 88 L CA -1.790 53.103 54.840 0.089 0.000 0.824 88 L CB 0.870 42.970 42.059 0.069 0.000 1.142 88 L HN 0.263 nan 8.230 nan 0.000 0.443 89 P HA -0.153 nan 4.420 nan 0.000 0.219 89 P C 0.940 178.359 177.300 0.199 0.000 1.146 89 P CA 1.006 64.236 63.100 0.217 0.000 0.808 89 P CB 0.396 32.319 31.700 0.372 0.000 0.779 90 E N 0.018 120.300 120.200 0.138 0.000 2.085 90 E HA -0.136 4.193 4.350 -0.035 0.000 0.194 90 E C 2.368 179.029 176.600 0.101 0.000 0.994 90 E CA 1.826 58.200 56.400 -0.043 0.000 0.801 90 E CB -1.339 28.235 29.700 -0.209 0.000 0.743 90 E HN 0.279 nan 8.360 nan 0.000 0.453 91 G N 0.474 109.323 108.800 0.082 0.000 2.408 91 G HA2 -0.232 3.706 3.960 -0.035 0.000 0.217 91 G HA3 -0.232 3.706 3.960 -0.035 0.000 0.217 91 G C 1.521 176.509 174.900 0.146 0.000 1.150 91 G CA 0.689 45.843 45.100 0.089 0.000 0.776 91 G HN 0.217 nan 8.290 nan 0.000 0.542 92 L N -0.290 121.000 121.223 0.111 0.000 2.046 92 L HA 0.080 4.398 4.340 -0.035 0.000 0.208 92 L C 2.428 179.384 176.870 0.144 0.000 1.077 92 L CA 1.649 56.522 54.840 0.055 0.000 0.747 92 L CB -0.577 41.460 42.059 -0.037 0.000 0.896 92 L HN 0.216 nan 8.230 nan 0.000 0.432 93 F N -0.840 119.169 119.950 0.099 0.000 2.095 93 F HA -0.289 4.214 4.527 -0.039 0.000 0.298 93 F C 2.291 178.197 175.800 0.176 0.000 1.104 93 F CA 2.115 60.200 58.000 0.142 0.000 1.232 93 F CB -0.702 38.438 39.000 0.233 0.000 0.987 93 F HN 0.336 nan 8.300 nan 0.000 0.475 94 W N 0.980 122.319 121.300 0.064 0.000 2.335 94 W HA -0.279 4.360 4.660 -0.034 0.000 0.311 94 W C 2.197 178.679 176.519 -0.063 0.000 1.213 94 W CA 1.961 59.294 57.345 -0.021 0.000 1.274 94 W CB -0.901 28.583 29.460 0.041 0.000 1.148 94 W HN 0.241 nan 8.180 nan 0.000 0.498 95 L N 1.210 122.598 121.223 0.276 0.000 2.083 95 L HA -0.191 4.128 4.340 -0.035 0.000 0.209 95 L C 2.431 179.336 176.870 0.058 0.000 1.083 95 L CA 1.946 56.900 54.840 0.190 0.000 0.752 95 L CB -1.112 41.042 42.059 0.157 0.000 0.899 95 L HN -0.042 nan 8.230 nan 0.000 0.433 96 L N -1.787 119.422 121.223 -0.022 0.000 2.093 96 L HA -0.160 4.159 4.340 -0.035 0.000 0.208 96 L C 2.433 179.240 176.870 -0.104 0.000 1.085 96 L CA 0.863 55.678 54.840 -0.043 0.000 0.755 96 L CB -0.630 41.402 42.059 -0.045 0.000 0.904 96 L HN 0.124 nan 8.230 nan 0.000 0.435 97 V N -0.266 119.499 119.914 -0.247 0.000 2.379 97 V HA -0.204 3.894 4.120 -0.035 0.000 0.245 97 V C 2.571 178.666 176.094 0.001 0.000 1.044 97 V CA 2.306 64.507 62.300 -0.164 0.000 1.036 97 V CB -0.392 31.119 31.823 -0.520 0.000 0.664 97 V HN 0.668 nan 8.190 nan 0.000 0.453 98 T N -3.792 110.640 114.554 -0.203 0.000 3.015 98 T HA 0.304 4.633 4.350 -0.035 0.000 0.250 98 T C 1.585 176.266 174.700 -0.032 0.000 1.057 98 T CA 1.054 63.075 62.100 -0.133 0.000 1.066 98 T CB 0.834 69.512 68.868 -0.316 0.000 0.959 98 T HN 0.909 nan 8.240 nan 0.000 0.488 99 G N 0.986 109.782 108.800 -0.007 0.000 2.179 99 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.260 99 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.260 99 G C -0.194 174.796 174.900 0.149 0.000 0.977 99 G CA 0.214 45.338 45.100 0.039 0.000 0.641 99 G HN 0.712 nan 8.290 nan 0.000 0.533 100 Q N -0.330 119.582 119.800 0.187 0.000 2.345 100 Q HA 0.660 4.978 4.340 -0.035 0.000 0.268 100 Q C 0.454 176.627 176.000 0.288 0.000 1.054 100 Q CA -1.029 54.921 55.803 0.245 0.000 0.835 100 Q CB 1.932 30.823 28.738 0.255 0.000 1.339 100 Q HN 0.315 nan 8.270 nan 0.000 0.447 101 I N 4.232 124.891 120.570 0.149 0.000 2.533 101 I HA 0.119 4.268 4.170 -0.035 0.000 0.284 101 I C -1.888 174.213 176.117 -0.027 0.000 1.109 101 I CA -1.439 59.869 61.300 0.014 0.000 1.412 101 I CB 0.103 38.025 38.000 -0.130 0.000 1.396 101 I HN 0.353 nan 8.210 nan 0.000 0.543 102 P HA 0.216 nan 4.420 nan 0.000 0.278 102 P C -0.345 176.745 177.300 -0.349 0.000 1.258 102 P CA -0.350 62.442 63.100 -0.514 0.000 0.811 102 P CB 0.803 31.991 31.700 -0.854 0.000 1.063 103 T N -2.677 111.637 114.554 -0.399 0.000 2.847 103 T HA 0.305 4.634 4.350 -0.035 0.000 0.279 103 T C -1.888 172.665 174.700 -0.245 0.000 0.984 103 T CA -1.717 60.230 62.100 -0.255 0.000 0.988 103 T CB 0.039 68.780 68.868 -0.212 0.000 1.040 103 T HN 0.142 nan 8.240 nan 0.000 0.528 104 P HA 0.040 nan 4.420 nan 0.000 0.221 104 P C 1.164 178.390 177.300 -0.124 0.000 1.150 104 P CA 0.786 63.812 63.100 -0.124 0.000 0.800 104 P CB 0.067 31.719 31.700 -0.080 0.000 0.787 105 E N -0.354 119.765 120.200 -0.134 0.000 2.072 105 E HA -0.168 4.161 4.350 -0.035 0.000 0.191 105 E C 2.167 178.688 176.600 -0.131 0.000 0.985 105 E CA 1.178 57.514 56.400 -0.106 0.000 0.801 105 E CB -0.671 28.969 29.700 -0.100 0.000 0.750 105 E HN 0.348 nan 8.360 nan 0.000 0.452 106 Q N -0.212 119.415 119.800 -0.288 0.000 2.119 106 Q HA -0.100 4.219 4.340 -0.035 0.000 0.201 106 Q C 2.203 178.045 176.000 -0.264 0.000 0.972 106 Q CA 1.221 56.746 55.803 -0.463 0.000 0.847 106 Q CB 0.028 28.099 28.738 -1.112 0.000 0.903 106 Q HN 0.153 nan 8.270 nan 0.000 0.433 107 V N 1.037 120.799 119.914 -0.253 0.000 2.295 107 V HA -0.282 3.817 4.120 -0.035 0.000 0.246 107 V C 2.314 178.360 176.094 -0.080 0.000 1.049 107 V CA 2.079 64.294 62.300 -0.141 0.000 1.024 107 V CB -0.775 30.972 31.823 -0.127 0.000 0.648 107 V HN 0.472 nan 8.190 nan 0.000 0.447 108 S N -1.207 114.462 115.700 -0.052 0.000 2.419 108 S HA -0.279 4.169 4.470 -0.035 0.000 0.233 108 S C 1.602 176.203 174.600 0.001 0.000 1.016 108 S CA 1.477 59.660 58.200 -0.027 0.000 0.974 108 S CB -0.815 62.378 63.200 -0.012 0.000 0.786 108 S HN 0.776 nan 8.310 nan 0.000 0.492 109 W N 2.458 123.679 121.300 -0.132 0.000 2.418 109 W HA 0.004 4.642 4.660 -0.036 0.000 0.292 109 W C 1.863 178.292 176.519 -0.150 0.000 1.213 109 W CA 0.893 58.181 57.345 -0.095 0.000 1.283 109 W CB -0.361 29.071 29.460 -0.047 0.000 1.119 109 W HN 0.085 nan 8.180 nan 0.000 0.542 110 V N 0.715 120.571 119.914 -0.098 0.000 2.343 110 V HA -0.345 3.754 4.120 -0.035 0.000 0.247 110 V C 2.375 177.941 176.094 -0.880 0.000 1.051 110 V CA 2.338 64.265 62.300 -0.622 0.000 1.036 110 V CB -1.343 30.165 31.823 -0.524 0.000 0.654 110 V HN 0.187 nan 8.190 nan 0.000 0.451 111 S N -0.487 114.920 115.700 -0.489 0.000 2.370 111 S HA -0.255 4.194 4.470 -0.035 0.000 0.226 111 S C 2.005 176.474 174.600 -0.219 0.000 1.033 111 S CA 1.716 59.749 58.200 -0.278 0.000 1.011 111 S CB -0.288 62.855 63.200 -0.095 0.000 0.852 111 S HN 0.561 nan 8.310 nan 0.000 0.457 112 K N 0.804 121.042 120.400 -0.271 0.000 2.057 112 K HA -0.058 4.241 4.320 -0.035 0.000 0.206 112 K C 2.298 178.724 176.600 -0.290 0.000 1.050 112 K CA 1.097 57.249 56.287 -0.223 0.000 0.935 112 K CB -0.122 32.261 32.500 -0.194 0.000 0.715 112 K HN 0.102 nan 8.250 nan 0.000 0.439 113 E N -0.019 119.838 120.200 -0.572 0.000 2.058 113 E HA -0.197 4.132 4.350 -0.035 0.000 0.194 113 E C 1.534 178.024 176.600 -0.183 0.000 0.997 113 E CA 1.485 57.556 56.400 -0.550 0.000 0.801 113 E CB -0.140 28.930 29.700 -1.050 0.000 0.746 113 E HN 0.311 nan 8.360 nan 0.000 0.450 114 W N 0.348 121.457 121.300 -0.319 0.000 2.363 114 W HA 0.037 4.680 4.660 -0.029 0.000 0.296 114 W C 2.338 178.805 176.519 -0.086 0.000 1.212 114 W CA 1.022 58.235 57.345 -0.219 0.000 1.260 114 W CB -1.336 27.952 29.460 -0.287 0.000 1.131 114 W HN 0.220 nan 8.180 nan 0.000 0.530 115 A N 0.815 123.711 122.820 0.125 0.000 1.898 115 A HA -0.200 4.098 4.320 -0.035 0.000 0.216 115 A C 2.075 179.684 177.584 0.041 0.000 1.181 115 A CA 1.901 53.991 52.037 0.088 0.000 0.620 115 A CB -0.623 18.407 19.000 0.050 0.000 0.819 115 A HN 0.320 nan 8.150 nan 0.000 0.442 116 K N -0.338 120.061 120.400 -0.001 0.000 2.057 116 K HA -0.126 4.172 4.320 -0.035 0.000 0.207 116 K C 1.888 178.495 176.600 0.012 0.000 1.049 116 K CA 1.475 57.758 56.287 -0.006 0.000 0.931 116 K CB -0.206 32.276 32.500 -0.031 0.000 0.714 116 K HN 0.370 nan 8.250 nan 0.000 0.440 117 R N 0.817 121.329 120.500 0.020 0.000 2.299 117 R HA 0.139 4.458 4.340 -0.035 0.000 0.197 117 R C 0.327 176.642 176.300 0.024 0.000 0.971 117 R CA -0.022 56.092 56.100 0.023 0.000 1.030 117 R CB 0.188 30.497 30.300 0.016 0.000 0.932 117 R HN 0.068 nan 8.270 nan 0.000 0.477 118 A N 1.714 124.555 122.820 0.034 0.000 2.438 118 A HA 0.544 4.843 4.320 -0.035 0.000 0.280 118 A C -0.174 177.423 177.584 0.023 0.000 1.160 118 A CA 0.103 52.158 52.037 0.029 0.000 0.821 118 A CB 0.103 19.130 19.000 0.045 0.000 1.101 118 A HN 0.286 nan 8.150 nan 0.000 0.515 119 A N 3.014 125.846 122.820 0.019 0.000 2.582 119 A HA 0.604 4.903 4.320 -0.035 0.000 0.297 119 A C -1.127 176.464 177.584 0.012 0.000 1.059 119 A CA -0.488 51.559 52.037 0.016 0.000 0.705 119 A CB 0.710 19.722 19.000 0.020 0.000 1.279 119 A HN 0.760 nan 8.150 nan 0.000 0.404 120 L N 2.898 124.122 121.223 0.001 0.000 2.334 120 L HA 0.609 4.928 4.340 -0.035 0.000 0.276 120 L C -1.975 174.878 176.870 -0.028 0.000 1.014 120 L CA -1.931 52.897 54.840 -0.020 0.000 0.815 120 L CB 2.034 44.076 42.059 -0.029 0.000 1.268 120 L HN 0.586 nan 8.230 nan 0.000 0.428 121 P HA 0.172 nan 4.420 nan 0.000 0.277 121 P C 0.394 177.657 177.300 -0.062 0.000 1.240 121 P CA -0.536 62.553 63.100 -0.019 0.000 0.798 121 P CB 1.226 32.951 31.700 0.042 0.000 0.979 122 S N 1.409 117.120 115.700 0.017 0.000 2.382 122 S HA -0.265 4.183 4.470 -0.035 0.000 0.228 122 S C 1.777 176.376 174.600 -0.002 0.000 1.027 122 S CA 1.572 59.775 58.200 0.004 0.000 0.991 122 S CB -1.612 61.605 63.200 0.029 0.000 0.823 122 S HN 0.769 nan 8.310 nan 0.000 0.469 123 H N 0.795 119.842 119.070 -0.038 0.000 2.387 123 H HA 0.069 4.602 4.556 -0.038 0.000 0.299 123 H C 1.751 177.042 175.328 -0.062 0.000 1.099 123 H CA 1.293 57.312 56.048 -0.049 0.000 1.315 123 H CB -0.590 29.145 29.762 -0.045 0.000 1.380 123 H HN 0.244 nan 8.280 nan 0.000 0.513 124 V N 0.797 120.377 119.914 -0.556 0.000 2.379 124 V HA -0.190 3.909 4.120 -0.035 0.000 0.245 124 V C 2.578 178.550 176.094 -0.204 0.000 1.044 124 V CA 1.268 63.328 62.300 -0.399 0.000 1.036 124 V CB -0.220 31.357 31.823 -0.410 0.000 0.664 124 V HN 0.396 nan 8.190 nan 0.000 0.453 125 V N -0.056 119.768 119.914 -0.149 0.000 2.343 125 V HA -0.280 3.819 4.120 -0.035 0.000 0.247 125 V C 2.574 178.605 176.094 -0.104 0.000 1.051 125 V CA 2.629 64.873 62.300 -0.093 0.000 1.036 125 V CB -1.027 30.761 31.823 -0.057 0.000 0.654 125 V HN 0.597 nan 8.190 nan 0.000 0.451 126 T N -0.335 114.157 114.554 -0.102 0.000 2.746 126 T HA -0.259 4.069 4.350 -0.035 0.000 0.267 126 T C 1.847 176.440 174.700 -0.180 0.000 1.039 126 T CA 2.109 64.148 62.100 -0.102 0.000 1.142 126 T CB -0.283 68.549 68.868 -0.061 0.000 0.866 126 T HN 0.399 nan 8.240 nan 0.000 0.444 127 M N 0.435 119.889 119.600 -0.245 0.000 2.086 127 M HA -0.060 4.398 4.480 -0.035 0.000 0.261 127 M C 2.021 177.875 176.300 -0.744 0.000 1.067 127 M CA 1.651 56.673 55.300 -0.464 0.000 1.116 127 M CB -0.277 32.079 32.600 -0.408 0.000 1.348 127 M HN 0.227 nan 8.290 nan 0.000 0.407 128 L N -0.021 120.935 121.223 -0.445 0.000 2.046 128 L HA -0.244 4.075 4.340 -0.035 0.000 0.208 128 L C 1.850 178.649 176.870 -0.118 0.000 1.077 128 L CA 1.204 55.899 54.840 -0.241 0.000 0.747 128 L CB -0.875 41.171 42.059 -0.021 0.000 0.896 128 L HN 0.275 nan 8.230 nan 0.000 0.432 129 D N -0.140 120.191 120.400 -0.116 0.000 2.263 129 D HA -0.142 4.477 4.640 -0.035 0.000 0.208 129 D C 1.529 177.791 176.300 -0.063 0.000 0.971 129 D CA 1.046 55.008 54.000 -0.062 0.000 0.867 129 D CB -0.294 40.474 40.800 -0.055 0.000 0.929 129 D HN 0.443 nan 8.370 nan 0.000 0.492 130 N N -0.989 117.630 118.700 -0.134 0.000 2.299 130 N HA 0.025 4.744 4.740 -0.035 0.000 0.187 130 N C -0.144 175.380 175.510 0.023 0.000 1.099 130 N CA -0.340 52.663 53.050 -0.077 0.000 0.867 130 N CB 0.283 38.711 38.487 -0.098 0.000 0.974 130 N HN -0.052 nan 8.380 nan 0.000 0.477 131 F N 2.385 122.331 119.950 -0.006 0.000 2.553 131 F HA 0.161 4.666 4.527 -0.036 0.000 0.356 131 F C -1.502 174.288 175.800 -0.016 0.000 1.142 131 F CA -2.816 55.181 58.000 -0.005 0.000 1.322 131 F CB -0.111 38.887 39.000 -0.003 0.000 1.126 131 F HN -0.022 nan 8.300 nan 0.000 0.599 132 P HA 0.146 nan 4.420 nan 0.000 0.277 132 P C 0.511 177.829 177.300 0.030 0.000 1.240 132 P CA -0.289 62.860 63.100 0.082 0.000 0.798 132 P CB 0.489 32.223 31.700 0.057 0.000 0.979 133 T N -2.426 112.127 114.554 -0.001 0.000 3.072 133 T HA -0.114 4.215 4.350 -0.035 0.000 0.266 133 T C 1.034 175.710 174.700 -0.039 0.000 1.127 133 T CA 0.729 62.804 62.100 -0.042 0.000 1.107 133 T CB -0.887 67.947 68.868 -0.056 0.000 0.910 133 T HN 0.481 nan 8.240 nan 0.000 0.513 134 N N 0.792 119.481 118.700 -0.017 0.000 2.322 134 N HA 0.081 4.800 4.740 -0.035 0.000 0.194 134 N C 0.126 175.628 175.510 -0.013 0.000 1.126 134 N CA -0.321 52.724 53.050 -0.008 0.000 0.845 134 N CB -0.276 38.214 38.487 0.006 0.000 0.976 134 N HN 0.399 nan 8.380 nan 0.000 0.475 135 L N 1.865 123.058 121.223 -0.049 0.000 2.260 135 L HA 0.285 4.604 4.340 -0.035 0.000 0.289 135 L C -0.026 176.803 176.870 -0.068 0.000 1.057 135 L CA -0.792 53.994 54.840 -0.090 0.000 0.811 135 L CB 0.166 42.088 42.059 -0.228 0.000 1.184 135 L HN 0.183 nan 8.230 nan 0.000 0.429 136 H N 6.799 125.816 119.070 -0.088 0.000 3.038 136 H HA 0.029 4.565 4.556 -0.032 0.000 0.338 136 H C -1.714 173.582 175.328 -0.052 0.000 1.041 136 H CA -0.012 56.011 56.048 -0.043 0.000 1.394 136 H CB 0.896 30.639 29.762 -0.031 0.000 1.357 136 H HN 0.559 nan 8.280 nan 0.000 0.600 137 P HA -0.243 nan 4.420 nan 0.000 0.216 137 P C 1.443 178.812 177.300 0.115 0.000 1.150 137 P CA 1.440 64.538 63.100 -0.002 0.000 0.843 137 P CB 0.183 31.903 31.700 0.033 0.000 0.787 138 M N -1.184 118.620 119.600 0.339 0.000 2.229 138 M HA -0.058 4.400 4.480 -0.035 0.000 0.264 138 M C 1.991 178.325 176.300 0.057 0.000 1.063 138 M CA 1.588 56.980 55.300 0.153 0.000 1.114 138 M CB -1.584 31.078 32.600 0.105 0.000 1.387 138 M HN -0.086 nan 8.290 nan 0.000 0.420 139 S N 0.313 116.046 115.700 0.056 0.000 2.371 139 S HA -0.116 4.333 4.470 -0.035 0.000 0.224 139 S C 1.853 176.380 174.600 -0.122 0.000 1.029 139 S CA 0.903 59.071 58.200 -0.052 0.000 0.978 139 S CB -0.189 62.960 63.200 -0.085 0.000 0.833 139 S HN 0.525 nan 8.310 nan 0.000 0.466 140 Q N 0.423 120.116 119.800 -0.179 0.000 2.096 140 Q HA -0.119 4.200 4.340 -0.035 0.000 0.204 140 Q C 2.288 178.340 176.000 0.086 0.000 0.982 140 Q CA 1.184 56.852 55.803 -0.225 0.000 0.850 140 Q CB -0.404 28.251 28.738 -0.138 0.000 0.901 140 Q HN 0.413 nan 8.270 nan 0.000 0.422 141 L N 0.181 121.451 121.223 0.078 0.000 2.005 141 L HA -0.158 4.161 4.340 -0.035 0.000 0.207 141 L C 2.448 179.380 176.870 0.104 0.000 1.072 141 L CA 1.923 56.830 54.840 0.112 0.000 0.744 141 L CB -0.680 41.430 42.059 0.085 0.000 0.895 141 L HN 0.046 nan 8.230 nan 0.000 0.433 142 S N -0.778 114.951 115.700 0.048 0.000 2.368 142 S HA -0.173 4.275 4.470 -0.035 0.000 0.225 142 S C 2.150 176.803 174.600 0.088 0.000 1.030 142 S CA 1.228 59.449 58.200 0.034 0.000 0.999 142 S CB -0.522 62.665 63.200 -0.022 0.000 0.844 142 S HN 0.667 nan 8.310 nan 0.000 0.459 143 A N 1.425 124.309 122.820 0.106 0.000 1.908 143 A HA 0.108 4.407 4.320 -0.035 0.000 0.218 143 A C 2.467 180.173 177.584 0.204 0.000 1.181 143 A CA 2.016 54.159 52.037 0.177 0.000 0.627 143 A CB -1.435 17.735 19.000 0.284 0.000 0.818 143 A HN 0.753 nan 8.150 nan 0.000 0.445 144 A N -0.158 122.800 122.820 0.230 0.000 1.908 144 A HA -0.111 4.188 4.320 -0.035 0.000 0.218 144 A C 2.130 179.801 177.584 0.144 0.000 1.181 144 A CA 1.630 53.767 52.037 0.168 0.000 0.627 144 A CB -0.634 18.470 19.000 0.174 0.000 0.818 144 A HN 0.504 nan 8.150 nan 0.000 0.445 145 I N -0.615 120.066 120.570 0.186 0.000 2.226 145 I HA -0.222 3.926 4.170 -0.035 0.000 0.245 145 I C 2.621 178.884 176.117 0.242 0.000 1.100 145 I CA 1.714 63.169 61.300 0.259 0.000 1.374 145 I CB -0.583 37.607 38.000 0.316 0.000 1.057 145 I HN 0.249 nan 8.210 nan 0.000 0.413 146 T N 0.748 115.409 114.554 0.178 0.000 2.684 146 T HA -0.214 4.115 4.350 -0.035 0.000 0.267 146 T C 2.020 176.789 174.700 0.115 0.000 1.036 146 T CA 1.609 63.796 62.100 0.145 0.000 1.148 146 T CB -0.378 68.557 68.868 0.111 0.000 0.863 146 T HN 0.494 nan 8.240 nan 0.000 0.436 147 A N 0.821 123.709 122.820 0.114 0.000 2.076 147 A HA 0.043 4.342 4.320 -0.035 0.000 0.220 147 A C 2.179 179.833 177.584 0.117 0.000 1.160 147 A CA 1.035 53.146 52.037 0.123 0.000 0.653 147 A CB -0.772 18.287 19.000 0.098 0.000 0.801 147 A HN 0.514 nan 8.150 nan 0.000 0.455 148 L N -0.193 121.039 121.223 0.015 0.000 2.395 148 L HA -0.131 4.188 4.340 -0.035 0.000 0.218 148 L C 2.149 178.771 176.870 -0.413 0.000 1.130 148 L CA 1.059 55.809 54.840 -0.150 0.000 0.826 148 L CB -0.565 41.422 42.059 -0.121 0.000 0.941 148 L HN 0.755 nan 8.230 nan 0.000 0.451 149 N N -0.521 118.027 118.700 -0.253 0.000 2.513 149 N HA -0.216 4.503 4.740 -0.035 0.000 0.187 149 N C 1.808 177.214 175.510 -0.173 0.000 1.056 149 N CA 1.014 53.907 53.050 -0.262 0.000 0.907 149 N CB 0.003 38.494 38.487 0.006 0.000 0.954 149 N HN 0.282 nan 8.380 nan 0.000 0.445 150 S N -0.512 115.124 115.700 -0.107 0.000 2.442 150 S HA -0.079 4.369 4.470 -0.035 0.000 0.236 150 S C 1.194 175.741 174.600 -0.088 0.000 1.007 150 S CA 0.634 58.787 58.200 -0.079 0.000 0.965 150 S CB -0.067 63.076 63.200 -0.095 0.000 0.773 150 S HN 0.358 nan 8.310 nan 0.000 0.504 151 E N 1.610 121.715 120.200 -0.158 0.000 2.474 151 E HA 0.226 4.555 4.350 -0.035 0.000 0.195 151 E C 0.366 176.917 176.600 -0.082 0.000 1.039 151 E CA -0.016 56.316 56.400 -0.114 0.000 0.881 151 E CB 0.027 29.647 29.700 -0.133 0.000 0.970 151 E HN 0.484 nan 8.360 nan 0.000 0.486 152 S N 1.276 116.912 115.700 -0.106 0.000 2.544 152 S HA 0.020 4.469 4.470 -0.035 0.000 0.290 152 S C 0.950 175.644 174.600 0.157 0.000 1.276 152 S CA -0.075 58.188 58.200 0.105 0.000 1.075 152 S CB 0.121 63.439 63.200 0.197 0.000 0.849 152 S HN 0.193 nan 8.310 nan 0.000 0.494 153 N N 3.513 122.363 118.700 0.250 0.000 2.333 153 N HA -0.024 4.695 4.740 -0.035 0.000 0.178 153 N C 1.300 176.951 175.510 0.234 0.000 1.018 153 N CA 0.774 53.970 53.050 0.242 0.000 0.882 153 N CB -0.162 38.514 38.487 0.315 0.000 0.984 153 N HN 0.735 nan 8.380 nan 0.000 0.434 154 F N 2.438 122.500 119.950 0.187 0.000 2.146 154 F HA -0.016 4.492 4.527 -0.032 0.000 0.298 154 F C 2.374 178.186 175.800 0.020 0.000 1.096 154 F CA 1.051 59.121 58.000 0.116 0.000 1.275 154 F CB -0.247 38.837 39.000 0.140 0.000 1.008 154 F HN -0.050 nan 8.300 nan 0.000 0.480 155 A N 0.670 123.552 122.820 0.104 0.000 1.940 155 A HA -0.224 4.075 4.320 -0.035 0.000 0.219 155 A C 2.390 179.909 177.584 -0.108 0.000 1.176 155 A CA 1.812 53.843 52.037 -0.010 0.000 0.631 155 A CB -0.891 18.159 19.000 0.082 0.000 0.814 155 A HN 0.497 nan 8.150 nan 0.000 0.446 156 R N -0.509 119.934 120.500 -0.095 0.000 2.066 156 R HA -0.063 4.255 4.340 -0.035 0.000 0.232 156 R C 2.333 178.496 176.300 -0.228 0.000 1.131 156 R CA 1.387 57.418 56.100 -0.114 0.000 0.955 156 R CB -0.402 29.865 30.300 -0.056 0.000 0.851 156 R HN 0.429 nan 8.270 nan 0.000 0.432 157 A N 0.007 122.584 122.820 -0.405 0.000 1.902 157 A HA -0.220 4.078 4.320 -0.035 0.000 0.217 157 A C 2.010 179.279 177.584 -0.525 0.000 1.181 157 A CA 1.310 52.965 52.037 -0.637 0.000 0.623 157 A CB -0.881 17.274 19.000 -1.408 0.000 0.818 157 A HN 0.611 nan 8.150 nan 0.000 0.443 158 Y N 0.645 120.548 120.300 -0.662 0.000 2.128 158 Y HA -0.150 4.384 4.550 -0.026 0.000 0.284 158 Y C 2.636 178.371 175.900 -0.275 0.000 1.154 158 Y CA 1.533 59.328 58.100 -0.510 0.000 1.149 158 Y CB -0.462 37.612 38.460 -0.643 0.000 0.976 158 Y HN 0.306 nan 8.280 nan 0.000 0.505 159 A N -0.275 122.492 122.820 -0.089 0.000 2.070 159 A HA -0.200 4.098 4.320 -0.035 0.000 0.220 159 A C 1.934 179.420 177.584 -0.163 0.000 1.159 159 A CA 1.863 53.856 52.037 -0.072 0.000 0.656 159 A CB -0.634 18.351 19.000 -0.024 0.000 0.800 159 A HN 0.600 nan 8.150 nan 0.000 0.453 160 E N -1.786 118.286 120.200 -0.213 0.000 2.435 160 E HA 0.260 4.589 4.350 -0.035 0.000 0.195 160 E C 1.100 177.573 176.600 -0.212 0.000 1.029 160 E CA 0.696 56.983 56.400 -0.188 0.000 0.865 160 E CB -0.003 29.593 29.700 -0.172 0.000 0.833 160 E HN 0.734 nan 8.360 nan 0.000 0.510 161 G N 0.834 109.450 108.800 -0.307 0.000 2.131 161 G HA2 -0.269 3.670 3.960 -0.035 0.000 0.201 161 G HA3 -0.269 3.670 3.960 -0.035 0.000 0.201 161 G C 0.153 174.908 174.900 -0.242 0.000 1.000 161 G CA -0.076 44.850 45.100 -0.291 0.000 0.680 161 G HN 0.224 nan 8.290 nan 0.000 0.514 162 I N 1.412 121.823 120.570 -0.264 0.000 2.948 162 I HA 0.089 4.237 4.170 -0.035 0.000 0.303 162 I C 0.903 176.951 176.117 -0.114 0.000 1.224 162 I CA -0.602 60.594 61.300 -0.174 0.000 1.442 162 I CB 0.396 38.255 38.000 -0.236 0.000 1.328 162 I HN 0.333 nan 8.210 nan 0.000 0.578 163 N N 6.065 124.707 118.700 -0.097 0.000 2.492 163 N HA -0.017 4.702 4.740 -0.035 0.000 0.262 163 N C 1.107 176.453 175.510 -0.273 0.000 1.202 163 N CA 0.069 53.041 53.050 -0.128 0.000 0.926 163 N CB 0.742 39.178 38.487 -0.084 0.000 1.078 163 N HN 0.643 nan 8.380 nan 0.000 0.454 164 R N 1.114 121.354 120.500 -0.433 0.000 2.139 164 R HA -0.174 4.144 4.340 -0.035 0.000 0.243 164 R C 1.697 177.566 176.300 -0.719 0.000 1.145 164 R CA 2.119 57.581 56.100 -1.064 0.000 0.976 164 R CB -1.235 28.691 30.300 -0.622 0.000 0.866 164 R HN 0.673 nan 8.270 nan 0.000 0.449 165 T N -1.185 113.206 114.554 -0.272 0.000 2.946 165 T HA -0.070 4.258 4.350 -0.035 0.000 0.271 165 T C 1.462 176.172 174.700 0.017 0.000 1.104 165 T CA 1.199 63.255 62.100 -0.073 0.000 1.114 165 T CB -0.093 68.773 68.868 -0.002 0.000 0.867 165 T HN 0.406 nan 8.240 nan 0.000 0.513 166 K N -0.782 119.602 120.400 -0.026 0.000 2.358 166 K HA 0.180 4.479 4.320 -0.035 0.000 0.197 166 K C 1.092 177.821 176.600 0.214 0.000 1.025 166 K CA -0.307 56.000 56.287 0.034 0.000 1.104 166 K CB 0.066 32.641 32.500 0.125 0.000 0.855 166 K HN 0.267 nan 8.250 nan 0.000 0.531 167 Y N 1.576 122.036 120.300 0.267 0.000 2.102 167 Y HA -0.338 4.194 4.550 -0.030 0.000 0.280 167 Y C 2.198 178.298 175.900 0.333 0.000 1.178 167 Y CA 1.035 59.411 58.100 0.461 0.000 1.146 167 Y CB -1.199 37.547 38.460 0.476 0.000 0.968 167 Y HN 0.388 nan 8.280 nan 0.000 0.504 168 W N 1.516 123.007 121.300 0.319 0.000 2.308 168 W HA -0.227 4.409 4.660 -0.039 0.000 0.301 168 W C 1.327 177.905 176.519 0.097 0.000 1.220 168 W CA 1.660 59.072 57.345 0.112 0.000 1.240 168 W CB -0.996 28.420 29.460 -0.074 0.000 1.142 168 W HN 0.257 nan 8.180 nan 0.000 0.521 169 E N 0.411 120.017 120.200 -0.990 0.000 2.077 169 E HA -0.177 4.152 4.350 -0.035 0.000 0.193 169 E C 1.975 178.236 176.600 -0.565 0.000 0.989 169 E CA 1.848 57.543 56.400 -1.174 0.000 0.800 169 E CB -0.768 28.109 29.700 -1.371 0.000 0.746 169 E HN 0.310 nan 8.360 nan 0.000 0.452 170 F N 0.371 120.325 119.950 0.006 0.000 2.293 170 F HA -0.094 4.410 4.527 -0.038 0.000 0.297 170 F C 2.302 178.250 175.800 0.246 0.000 1.089 170 F CA 0.371 58.484 58.000 0.189 0.000 1.377 170 F CB -0.458 38.707 39.000 0.276 0.000 1.051 170 F HN -0.154 nan 8.300 nan 0.000 0.511 171 V N -0.406 119.722 119.914 0.357 0.000 2.343 171 V HA -0.331 3.768 4.120 -0.035 0.000 0.247 171 V C 2.169 178.353 176.094 0.150 0.000 1.051 171 V CA 1.915 64.305 62.300 0.150 0.000 1.036 171 V CB -0.900 30.944 31.823 0.035 0.000 0.654 171 V HN 0.439 nan 8.190 nan 0.000 0.451 172 Y N 1.354 121.701 120.300 0.078 0.000 2.128 172 Y HA -0.238 4.291 4.550 -0.035 0.000 0.284 172 Y C 2.599 178.542 175.900 0.073 0.000 1.154 172 Y CA 2.074 60.230 58.100 0.093 0.000 1.149 172 Y CB -0.111 38.419 38.460 0.116 0.000 0.976 172 Y HN 0.263 nan 8.280 nan 0.000 0.505 173 E N 0.317 120.603 120.200 0.145 0.000 2.031 173 E HA -0.204 4.125 4.350 -0.035 0.000 0.193 173 E C 1.860 178.457 176.600 -0.004 0.000 0.994 173 E CA 1.502 57.936 56.400 0.056 0.000 0.800 173 E CB -0.496 29.288 29.700 0.140 0.000 0.752 173 E HN 0.598 nan 8.360 nan 0.000 0.447 174 D N 0.720 121.165 120.400 0.075 0.000 2.144 174 D HA -0.099 4.520 4.640 -0.035 0.000 0.199 174 D C 1.847 178.031 176.300 -0.194 0.000 0.984 174 D CA 1.330 55.356 54.000 0.043 0.000 0.834 174 D CB -0.206 40.679 40.800 0.142 0.000 0.955 174 D HN 0.145 nan 8.370 nan 0.000 0.465 175 A N 1.018 123.725 122.820 -0.190 0.000 1.877 175 A HA -0.176 4.123 4.320 -0.035 0.000 0.216 175 A C 2.194 179.566 177.584 -0.353 0.000 1.186 175 A CA 1.404 53.284 52.037 -0.262 0.000 0.620 175 A CB -0.412 18.514 19.000 -0.125 0.000 0.822 175 A HN 0.100 nan 8.150 nan 0.000 0.443 176 M N -0.271 119.125 119.600 -0.340 0.000 2.159 176 M HA -0.126 4.332 4.480 -0.035 0.000 0.263 176 M C 1.430 177.555 176.300 -0.292 0.000 1.063 176 M CA 1.440 56.551 55.300 -0.315 0.000 1.110 176 M CB -1.445 30.979 32.600 -0.292 0.000 1.374 176 M HN 0.325 nan 8.290 nan 0.000 0.411 177 D N 0.587 120.873 120.400 -0.191 0.000 2.117 177 D HA -0.111 4.508 4.640 -0.035 0.000 0.198 177 D C 1.993 178.188 176.300 -0.174 0.000 0.982 177 D CA 0.862 54.800 54.000 -0.102 0.000 0.828 177 D CB -0.272 40.558 40.800 0.050 0.000 0.967 177 D HN 0.223 nan 8.370 nan 0.000 0.464 178 L N 0.480 121.506 121.223 -0.328 0.000 2.109 178 L HA 0.002 4.321 4.340 -0.035 0.000 0.207 178 L C 1.954 178.551 176.870 -0.455 0.000 1.086 178 L CA 1.271 55.855 54.840 -0.426 0.000 0.760 178 L CB -0.488 41.104 42.059 -0.778 0.000 0.910 178 L HN -0.031 nan 8.230 nan 0.000 0.437 179 I N -0.087 120.105 120.570 -0.631 0.000 2.315 179 I HA -0.247 3.902 4.170 -0.035 0.000 0.248 179 I C 2.577 178.299 176.117 -0.657 0.000 1.117 179 I CA 1.139 61.932 61.300 -0.844 0.000 1.404 179 I CB -0.566 36.511 38.000 -1.538 0.000 1.071 179 I HN 0.366 nan 8.210 nan 0.000 0.419 180 A N 0.693 123.162 122.820 -0.584 0.000 1.930 180 A HA -0.199 4.100 4.320 -0.035 0.000 0.217 180 A C 2.258 179.802 177.584 -0.068 0.000 1.175 180 A CA 1.562 53.467 52.037 -0.221 0.000 0.627 180 A CB -0.345 18.591 19.000 -0.106 0.000 0.815 180 A HN 0.338 nan 8.150 nan 0.000 0.443 181 K N -0.438 119.902 120.400 -0.100 0.000 2.305 181 K HA 0.206 4.505 4.320 -0.035 0.000 0.199 181 K C 1.660 178.215 176.600 -0.075 0.000 1.047 181 K CA 0.340 56.599 56.287 -0.047 0.000 0.976 181 K CB -0.237 32.268 32.500 0.008 0.000 0.765 181 K HN 0.400 nan 8.250 nan 0.000 0.474 182 L N 1.304 122.454 121.223 -0.122 0.000 2.010 182 L HA -0.227 4.092 4.340 -0.035 0.000 0.219 182 L C -0.836 175.878 176.870 -0.261 0.000 1.077 182 L CA 1.847 56.599 54.840 -0.146 0.000 0.773 182 L CB -1.204 40.760 42.059 -0.157 0.000 0.892 182 L HN 0.139 nan 8.230 nan 0.000 0.436 183 P HA -0.102 nan 4.420 nan 0.000 0.218 183 P C 1.681 178.817 177.300 -0.274 0.000 1.149 183 P CA 1.292 63.898 63.100 -0.823 0.000 0.817 183 P CB -0.197 30.819 31.700 -1.141 0.000 0.785 184 C N -1.182 118.040 119.300 -0.130 0.000 2.446 184 C HA -0.055 4.384 4.460 -0.035 0.000 0.277 184 C C 2.823 177.836 174.990 0.039 0.000 1.275 184 C CA 0.564 59.577 59.018 -0.008 0.000 1.727 184 C CB -1.475 26.263 27.740 -0.002 0.000 2.010 184 C HN 0.101 nan 8.230 nan 0.000 0.486 185 V N 1.570 121.498 119.914 0.024 0.000 2.261 185 V HA -0.212 3.887 4.120 -0.035 0.000 0.246 185 V C 2.774 178.955 176.094 0.145 0.000 1.047 185 V CA 2.311 64.657 62.300 0.077 0.000 1.015 185 V CB -1.379 30.491 31.823 0.079 0.000 0.642 185 V HN 0.580 nan 8.190 nan 0.000 0.446 186 A N 0.018 122.917 122.820 0.131 0.000 1.908 186 A HA -0.188 4.111 4.320 -0.035 0.000 0.218 186 A C 2.381 180.244 177.584 0.465 0.000 1.181 186 A CA 2.408 54.618 52.037 0.288 0.000 0.627 186 A CB -0.848 18.293 19.000 0.234 0.000 0.818 186 A HN 0.609 nan 8.150 nan 0.000 0.445 187 A N -0.567 122.496 122.820 0.405 0.000 1.968 187 A HA -0.088 4.211 4.320 -0.035 0.000 0.217 187 A C 2.061 179.812 177.584 0.277 0.000 1.169 187 A CA 1.966 54.235 52.037 0.387 0.000 0.638 187 A CB -0.375 18.827 19.000 0.337 0.000 0.812 187 A HN 0.550 nan 8.150 nan 0.000 0.446 188 K N 0.017 120.539 120.400 0.204 0.000 2.147 188 K HA -0.031 4.268 4.320 -0.035 0.000 0.205 188 K C 1.613 178.305 176.600 0.153 0.000 1.049 188 K CA 1.379 57.752 56.287 0.144 0.000 0.936 188 K CB -0.346 32.212 32.500 0.097 0.000 0.722 188 K HN 0.504 nan 8.250 nan 0.000 0.446 189 I N -0.101 120.604 120.570 0.225 0.000 2.226 189 I HA -0.279 3.870 4.170 -0.035 0.000 0.245 189 I C 2.053 178.254 176.117 0.139 0.000 1.100 189 I CA 1.200 62.630 61.300 0.216 0.000 1.374 189 I CB -0.343 37.847 38.000 0.317 0.000 1.057 189 I HN 0.217 nan 8.210 nan 0.000 0.413 190 Y N 1.930 122.286 120.300 0.093 0.000 2.128 190 Y HA -0.252 4.275 4.550 -0.037 0.000 0.284 190 Y C 2.785 178.640 175.900 -0.075 0.000 1.154 190 Y CA 1.661 59.698 58.100 -0.105 0.000 1.149 190 Y CB -0.113 38.193 38.460 -0.257 0.000 0.976 190 Y HN -0.024 nan 8.280 nan 0.000 0.505 191 R N 0.114 120.675 120.500 0.102 0.000 2.075 191 R HA -0.156 4.163 4.340 -0.035 0.000 0.232 191 R C 1.950 178.197 176.300 -0.089 0.000 1.126 191 R CA 1.638 57.750 56.100 0.020 0.000 0.963 191 R CB -0.901 29.444 30.300 0.075 0.000 0.858 191 R HN 0.571 nan 8.270 nan 0.000 0.435 192 N N 0.271 118.922 118.700 -0.081 0.000 2.166 192 N HA -0.139 4.580 4.740 -0.035 0.000 0.186 192 N C 1.540 176.922 175.510 -0.213 0.000 1.019 192 N CA 0.575 53.566 53.050 -0.099 0.000 0.856 192 N CB 0.041 38.506 38.487 -0.037 0.000 0.993 192 N HN -0.015 nan 8.380 nan 0.000 0.426 193 L N -0.486 120.486 121.223 -0.419 0.000 2.127 193 L HA -0.022 4.297 4.340 -0.035 0.000 0.203 193 L C 0.883 177.290 176.870 -0.772 0.000 1.080 193 L CA 1.624 56.030 54.840 -0.724 0.000 0.768 193 L CB -0.462 40.799 42.059 -1.330 0.000 0.924 193 L HN 0.220 nan 8.230 nan 0.000 0.444 194 Y N -1.642 118.471 120.300 -0.311 0.000 2.445 194 Y HA 0.329 4.857 4.550 -0.037 0.000 0.247 194 Y C 0.844 176.589 175.900 -0.258 0.000 1.129 194 Y CA -0.448 57.441 58.100 -0.352 0.000 1.251 194 Y CB 0.285 38.353 38.460 -0.652 0.000 1.176 194 Y HN -0.074 nan 8.280 nan 0.000 0.522 195 R N 0.546 120.983 120.500 -0.106 0.000 2.711 195 R HA 0.469 4.788 4.340 -0.035 0.000 0.350 195 R C -0.074 176.196 176.300 -0.050 0.000 1.146 195 R CA -0.281 55.785 56.100 -0.055 0.000 1.190 195 R CB 0.361 30.646 30.300 -0.025 0.000 1.312 195 R HN 0.091 nan 8.270 nan 0.000 0.635 196 A N 0.337 123.119 122.820 -0.063 0.000 2.580 196 A HA 0.331 4.630 4.320 -0.035 0.000 0.244 196 A C 1.417 178.980 177.584 -0.034 0.000 1.045 196 A CA 1.583 53.589 52.037 -0.053 0.000 0.761 196 A CB -0.220 18.747 19.000 -0.055 0.000 0.962 196 A HN 0.795 nan 8.150 nan 0.000 0.512 197 G N 1.326 110.109 108.800 -0.027 0.000 2.213 197 G HA2 -0.138 3.801 3.960 -0.035 0.000 0.236 197 G HA3 -0.138 3.801 3.960 -0.035 0.000 0.236 197 G C 0.590 175.481 174.900 -0.015 0.000 0.991 197 G CA 0.819 45.907 45.100 -0.020 0.000 0.629 197 G HN 2.185 nan 8.290 nan 0.000 0.517 198 S N -0.675 115.016 115.700 -0.014 0.000 2.745 198 S HA 0.837 5.286 4.470 -0.035 0.000 0.292 198 S C 0.019 174.620 174.600 0.002 0.000 1.133 198 S CA 0.513 58.708 58.200 -0.007 0.000 0.998 198 S CB 2.175 65.369 63.200 -0.009 0.000 1.087 198 S HN 1.642 nan 8.310 nan 0.000 0.551 199 S N -0.677 115.028 115.700 0.008 0.000 2.542 199 S HA 0.435 4.884 4.470 -0.035 0.000 0.293 199 S C 0.863 175.480 174.600 0.028 0.000 1.089 199 S CA -0.796 57.413 58.200 0.017 0.000 0.961 199 S CB 0.777 63.984 63.200 0.010 0.000 1.062 199 S HN 0.939 nan 8.310 nan 0.000 0.483 200 I N 1.644 122.239 120.570 0.041 0.000 2.676 200 I HA 0.404 4.553 4.170 -0.035 0.000 0.259 200 I C 1.235 177.377 176.117 0.042 0.000 1.194 200 I CA 0.574 61.907 61.300 0.055 0.000 1.473 200 I CB -1.191 36.854 38.000 0.075 0.000 1.096 200 I HN 0.957 nan 8.210 nan 0.000 0.443 201 G N 1.204 110.021 108.800 0.028 0.000 2.632 201 G HA2 0.038 3.977 3.960 -0.035 0.000 0.224 201 G HA3 0.038 3.977 3.960 -0.035 0.000 0.224 201 G C -0.404 174.509 174.900 0.020 0.000 1.341 201 G CA -0.205 44.907 45.100 0.020 0.000 0.880 201 G HN 1.002 nan 8.290 nan 0.000 0.566 202 A N -1.098 121.731 122.820 0.014 0.000 2.350 202 A HA 0.847 5.146 4.320 -0.035 0.000 0.318 202 A C -0.063 177.527 177.584 0.011 0.000 1.132 202 A CA -0.422 51.623 52.037 0.013 0.000 0.811 202 A CB 1.234 20.239 19.000 0.008 0.000 1.313 202 A HN 1.331 nan 8.150 nan 0.000 0.454 203 I N 1.222 121.800 120.570 0.013 0.000 2.519 203 I HA 0.134 4.282 4.170 -0.035 0.000 0.287 203 I C -0.021 176.096 176.117 0.000 0.000 1.047 203 I CA 0.332 61.640 61.300 0.014 0.000 1.381 203 I CB 0.906 38.923 38.000 0.029 0.000 1.417 203 I HN 0.547 nan 8.210 nan 0.000 0.540 204 D N 4.256 124.647 120.400 -0.015 0.000 2.412 204 D HA 0.134 4.753 4.640 -0.035 0.000 0.224 204 D C 0.752 177.042 176.300 -0.018 0.000 1.093 204 D CA -0.210 53.771 54.000 -0.030 0.000 0.850 204 D CB 1.189 41.945 40.800 -0.074 0.000 1.046 204 D HN 0.557 nan 8.370 nan 0.000 0.507 205 S N 3.420 119.114 115.700 -0.009 0.000 2.528 205 S HA -0.115 4.334 4.470 -0.035 0.000 0.244 205 S C 1.395 175.988 174.600 -0.012 0.000 0.982 205 S CA 0.505 58.702 58.200 -0.006 0.000 0.953 205 S CB 0.239 63.434 63.200 -0.008 0.000 0.754 205 S HN 0.368 nan 8.310 nan 0.000 0.529 206 K N 0.642 121.030 120.400 -0.019 0.000 2.367 206 K HA 0.382 4.681 4.320 -0.035 0.000 0.194 206 K C 0.412 177.001 176.600 -0.019 0.000 1.027 206 K CA 0.075 56.351 56.287 -0.018 0.000 1.075 206 K CB -0.076 32.413 32.500 -0.019 0.000 0.845 206 K HN 0.429 nan 8.250 nan 0.000 0.529 207 L N 1.690 122.894 121.223 -0.031 0.000 2.358 207 L HA 0.250 4.568 4.340 -0.035 0.000 0.268 207 L C 0.543 177.451 176.870 0.064 0.000 1.032 207 L CA -1.142 53.685 54.840 -0.022 0.000 0.805 207 L CB 0.858 42.815 42.059 -0.171 0.000 1.253 207 L HN 0.097 nan 8.230 nan 0.000 0.452 208 D N -0.914 119.564 120.400 0.131 0.000 2.360 208 D HA -0.096 4.523 4.640 -0.035 0.000 0.242 208 D C 0.605 177.082 176.300 0.294 0.000 1.184 208 D CA -0.477 53.639 54.000 0.193 0.000 0.930 208 D CB 1.224 42.136 40.800 0.187 0.000 1.161 208 D HN 0.633 nan 8.370 nan 0.000 0.447 209 W N 1.762 123.145 121.300 0.138 0.000 2.318 209 W HA -0.239 4.396 4.660 -0.041 0.000 0.313 209 W C 2.415 179.042 176.519 0.179 0.000 1.221 209 W CA 2.211 59.663 57.345 0.177 0.000 1.266 209 W CB -0.557 29.089 29.460 0.310 0.000 1.150 209 W HN 0.389 nan 8.180 nan 0.000 0.496 210 S N -1.515 114.361 115.700 0.293 0.000 2.359 210 S HA -0.338 4.110 4.470 -0.035 0.000 0.224 210 S C 1.675 176.339 174.600 0.106 0.000 1.035 210 S CA 1.747 60.006 58.200 0.098 0.000 1.018 210 S CB -0.952 62.310 63.200 0.104 0.000 0.876 210 S HN 0.567 nan 8.310 nan 0.000 0.448 211 H N 0.813 119.905 119.070 0.038 0.000 2.353 211 H HA -0.009 4.526 4.556 -0.036 0.000 0.300 211 H C 2.150 177.498 175.328 0.034 0.000 1.090 211 H CA 1.403 57.464 56.048 0.020 0.000 1.327 211 H CB -0.086 29.697 29.762 0.035 0.000 1.383 211 H HN 0.403 nan 8.280 nan 0.000 0.508 212 N N -0.454 118.339 118.700 0.154 0.000 2.166 212 N HA -0.177 4.542 4.740 -0.035 0.000 0.186 212 N C 1.592 177.178 175.510 0.127 0.000 1.019 212 N CA 0.859 53.951 53.050 0.071 0.000 0.856 212 N CB -0.104 38.415 38.487 0.052 0.000 0.993 212 N HN 0.207 nan 8.380 nan 0.000 0.426 213 F N 2.024 121.891 119.950 -0.138 0.000 2.102 213 F HA -0.180 4.327 4.527 -0.035 0.000 0.298 213 F C 2.662 178.413 175.800 -0.082 0.000 1.105 213 F CA 1.713 59.592 58.000 -0.201 0.000 1.239 213 F CB -1.259 37.490 39.000 -0.418 0.000 0.991 213 F HN 0.069 nan 8.300 nan 0.000 0.474 214 T N -2.115 112.401 114.554 -0.063 0.000 2.833 214 T HA -0.201 4.128 4.350 -0.035 0.000 0.269 214 T C 1.878 176.631 174.700 0.089 0.000 1.054 214 T CA 1.717 63.779 62.100 -0.064 0.000 1.135 214 T CB -1.049 67.809 68.868 -0.016 0.000 0.869 214 T HN 0.436 nan 8.240 nan 0.000 0.466 215 N N 0.731 119.512 118.700 0.136 0.000 2.106 215 N HA 0.029 4.748 4.740 -0.035 0.000 0.188 215 N C 2.074 177.627 175.510 0.072 0.000 1.029 215 N CA 1.384 54.502 53.050 0.113 0.000 0.848 215 N CB -0.271 38.272 38.487 0.093 0.000 1.007 215 N HN 0.374 nan 8.380 nan 0.000 0.423 216 M N 0.544 120.197 119.600 0.088 0.000 2.213 216 M HA -0.110 4.349 4.480 -0.035 0.000 0.263 216 M C 1.721 178.067 176.300 0.076 0.000 1.062 216 M CA 1.112 56.469 55.300 0.095 0.000 1.105 216 M CB -0.143 32.548 32.600 0.153 0.000 1.385 216 M HN 0.190 nan 8.290 nan 0.000 0.417 217 L N -0.586 120.644 121.223 0.011 0.000 2.291 217 L HA 0.021 4.340 4.340 -0.035 0.000 0.214 217 L C 1.337 178.208 176.870 0.002 0.000 1.120 217 L CA 0.648 55.450 54.840 -0.062 0.000 0.799 217 L CB -0.498 41.413 42.059 -0.247 0.000 0.925 217 L HN 0.612 nan 8.230 nan 0.000 0.446 218 G N -1.265 107.529 108.800 -0.011 0.000 2.140 218 G HA2 -0.281 3.658 3.960 -0.035 0.000 0.211 218 G HA3 -0.281 3.658 3.960 -0.035 0.000 0.211 218 G C -0.299 174.404 174.900 -0.328 0.000 1.013 218 G CA -0.586 44.431 45.100 -0.139 0.000 0.705 218 G HN 0.200 nan 8.290 nan 0.000 0.508 219 Y N 0.322 120.574 120.300 -0.080 0.000 2.342 219 Y HA 0.517 5.045 4.550 -0.035 0.000 0.334 219 Y C 1.787 177.670 175.900 -0.028 0.000 1.067 219 Y CA 0.259 58.293 58.100 -0.111 0.000 1.128 219 Y CB 1.972 40.310 38.460 -0.203 0.000 1.200 219 Y HN 0.231 nan 8.280 nan 0.000 0.464 220 T N -2.783 111.809 114.554 0.064 0.000 3.023 220 T HA 0.022 4.351 4.350 -0.035 0.000 0.249 220 T C 0.379 175.122 174.700 0.071 0.000 1.050 220 T CA -0.095 62.042 62.100 0.061 0.000 1.088 220 T CB -0.063 68.816 68.868 0.019 0.000 0.946 220 T HN 0.493 nan 8.240 nan 0.000 0.480 221 D N 3.631 124.086 120.400 0.091 0.000 2.531 221 D HA 0.071 4.690 4.640 -0.035 0.000 0.239 221 D C -1.448 174.879 176.300 0.046 0.000 1.144 221 D CA -1.627 52.427 54.000 0.089 0.000 0.869 221 D CB 1.625 42.516 40.800 0.151 0.000 1.160 221 D HN 0.089 nan 8.370 nan 0.000 0.484 222 P HA -0.105 nan 4.420 nan 0.000 0.219 222 P C 1.106 178.352 177.300 -0.091 0.000 1.150 222 P CA 0.709 63.775 63.100 -0.057 0.000 0.814 222 P CB 0.401 32.081 31.700 -0.034 0.000 0.787 223 Q N -1.540 118.224 119.800 -0.061 0.000 2.224 223 Q HA -0.066 4.252 4.340 -0.035 0.000 0.203 223 Q C 1.784 177.585 176.000 -0.331 0.000 0.970 223 Q CA 0.912 56.635 55.803 -0.135 0.000 0.865 223 Q CB -1.198 27.530 28.738 -0.016 0.000 0.922 223 Q HN 0.221 nan 8.270 nan 0.000 0.445 224 F N 0.427 120.028 119.950 -0.581 0.000 2.206 224 F HA -0.127 4.378 4.527 -0.036 0.000 0.298 224 F C 1.859 177.372 175.800 -0.478 0.000 1.090 224 F CA 1.530 59.068 58.000 -0.771 0.000 1.323 224 F CB -0.277 38.363 39.000 -0.599 0.000 1.028 224 F HN 0.000 nan 8.300 nan 0.000 0.492 225 T N 0.092 114.432 114.554 -0.356 0.000 2.746 225 T HA -0.165 4.163 4.350 -0.035 0.000 0.267 225 T C 1.813 176.300 174.700 -0.354 0.000 1.039 225 T CA 1.528 63.395 62.100 -0.388 0.000 1.142 225 T CB -0.249 68.403 68.868 -0.359 0.000 0.866 225 T HN 0.252 nan 8.240 nan 0.000 0.444 226 E N 0.834 120.874 120.200 -0.267 0.000 2.072 226 E HA -0.063 4.265 4.350 -0.035 0.000 0.191 226 E C 2.264 178.739 176.600 -0.209 0.000 0.985 226 E CA 0.699 57.009 56.400 -0.149 0.000 0.801 226 E CB -0.457 29.215 29.700 -0.047 0.000 0.750 226 E HN 0.320 nan 8.360 nan 0.000 0.452 227 L N 0.720 121.705 121.223 -0.397 0.000 2.042 227 L HA -0.182 4.137 4.340 -0.035 0.000 0.210 227 L C 2.443 178.987 176.870 -0.543 0.000 1.076 227 L CA 1.731 56.175 54.840 -0.661 0.000 0.749 227 L CB -0.544 41.041 42.059 -0.791 0.000 0.893 227 L HN 0.089 nan 8.230 nan 0.000 0.432 228 M N -0.381 118.816 119.600 -0.671 0.000 2.080 228 M HA -0.211 4.248 4.480 -0.035 0.000 0.260 228 M C 2.390 178.566 176.300 -0.207 0.000 1.068 228 M CA 1.801 56.771 55.300 -0.549 0.000 1.109 228 M CB -0.321 31.834 32.600 -0.743 0.000 1.342 228 M HN 0.172 nan 8.290 nan 0.000 0.405 229 R N -0.573 119.835 120.500 -0.154 0.000 2.091 229 R HA -0.177 4.142 4.340 -0.035 0.000 0.238 229 R C 2.162 178.476 176.300 0.024 0.000 1.136 229 R CA 1.795 57.890 56.100 -0.008 0.000 0.959 229 R CB -0.919 29.378 30.300 -0.005 0.000 0.856 229 R HN 0.401 nan 8.270 nan 0.000 0.437 230 L N -0.365 120.835 121.223 -0.038 0.000 2.027 230 L HA -0.171 4.148 4.340 -0.035 0.000 0.206 230 L C 2.104 178.991 176.870 0.028 0.000 1.074 230 L CA 1.619 56.449 54.840 -0.018 0.000 0.745 230 L CB -0.625 41.385 42.059 -0.083 0.000 0.898 230 L HN 0.088 nan 8.230 nan 0.000 0.433 231 Y N -0.035 120.179 120.300 -0.143 0.000 2.097 231 Y HA -0.280 4.247 4.550 -0.038 0.000 0.282 231 Y C 2.271 178.216 175.900 0.075 0.000 1.152 231 Y CA 2.220 60.285 58.100 -0.058 0.000 1.136 231 Y CB -0.379 37.936 38.460 -0.241 0.000 0.975 231 Y HN 0.175 nan 8.280 nan 0.000 0.498 232 L N -1.160 120.269 121.223 0.343 0.000 2.191 232 L HA -0.224 4.094 4.340 -0.035 0.000 0.212 232 L C 2.239 179.265 176.870 0.261 0.000 1.103 232 L CA 1.674 56.716 54.840 0.338 0.000 0.769 232 L CB -0.686 41.571 42.059 0.330 0.000 0.908 232 L HN 0.245 nan 8.230 nan 0.000 0.438 233 T N 0.355 115.014 114.554 0.175 0.000 2.809 233 T HA -0.082 4.247 4.350 -0.035 0.000 0.260 233 T C 1.799 176.530 174.700 0.051 0.000 1.039 233 T CA 1.417 63.572 62.100 0.092 0.000 1.141 233 T CB -0.109 68.793 68.868 0.056 0.000 0.869 233 T HN 0.450 nan 8.240 nan 0.000 0.437 234 I N -0.852 119.751 120.570 0.057 0.000 2.928 234 I HA 0.044 4.193 4.170 -0.035 0.000 0.266 234 I C 1.698 177.777 176.117 -0.063 0.000 1.234 234 I CA 1.374 62.689 61.300 0.025 0.000 1.483 234 I CB -0.476 37.470 38.000 -0.090 0.000 1.097 234 I HN 0.162 nan 8.210 nan 0.000 0.455 235 H N 1.024 120.032 119.070 -0.102 0.000 2.539 235 H HA 0.116 4.649 4.556 -0.038 0.000 0.269 235 H C 2.435 177.859 175.328 0.161 0.000 0.980 235 H CA 0.709 56.666 56.048 -0.153 0.000 1.152 235 H CB 0.150 29.613 29.762 -0.499 0.000 1.407 235 H HN 0.516 nan 8.280 nan 0.000 0.564 236 S N -0.629 115.233 115.700 0.271 0.000 2.374 236 S HA -0.147 4.302 4.470 -0.035 0.000 0.227 236 S C 0.650 175.471 174.600 0.368 0.000 1.037 236 S CA 1.509 59.874 58.200 0.274 0.000 1.024 236 S CB 0.233 63.494 63.200 0.101 0.000 0.861 236 S HN 0.364 nan 8.310 nan 0.000 0.456 237 D N -1.708 118.980 120.400 0.481 0.000 2.654 237 D HA 0.406 5.025 4.640 -0.035 0.000 0.231 237 D C -1.504 175.164 176.300 0.613 0.000 1.239 237 D CA -0.559 53.768 54.000 0.545 0.000 0.790 237 D CB 1.348 42.489 40.800 0.569 0.000 1.480 237 D HN 0.252 nan 8.370 nan 0.000 0.442 238 H N 2.463 121.713 119.070 0.300 0.000 2.946 238 H HA 0.188 4.721 4.556 -0.039 0.000 0.217 238 H C -0.434 174.931 175.328 0.062 0.000 1.393 238 H CA 0.148 56.302 56.048 0.177 0.000 1.306 238 H CB 0.472 30.358 29.762 0.206 0.000 2.062 238 H HN 0.737 nan 8.280 nan 0.000 0.520 239 E N -1.368 118.846 120.200 0.024 0.000 8.077 239 E HA -0.198 4.131 4.350 -0.035 0.000 0.162 239 E C 0.144 176.357 176.600 -0.646 0.000 1.458 239 E CA 0.996 57.311 56.400 -0.142 0.000 2.527 239 E CB -1.212 28.399 29.700 -0.147 0.000 1.500 239 E HN 0.415 nan 8.360 nan 0.000 0.455 240 G N -0.783 107.448 108.800 -0.949 0.000 2.838 240 G HA2 0.298 4.236 3.960 -0.035 0.000 0.210 240 G HA3 0.298 4.236 3.960 -0.035 0.000 0.210 240 G C 1.021 175.571 174.900 -0.583 0.000 1.153 240 G CA 0.422 44.733 45.100 -1.316 0.000 0.778 240 G HN 0.818 nan 8.290 nan 0.000 0.539 241 G N 0.550 109.127 108.800 -0.372 0.000 3.042 241 G HA2 0.087 4.025 3.960 -0.035 0.000 0.212 241 G HA3 0.087 4.025 3.960 -0.035 0.000 0.212 241 G C 0.584 175.402 174.900 -0.136 0.000 1.166 241 G CA -0.092 44.846 45.100 -0.269 0.000 0.767 241 G HN 0.584 nan 8.290 nan 0.000 0.546 242 N N -0.456 118.177 118.700 -0.111 0.000 2.482 242 N HA 0.175 4.894 4.740 -0.035 0.000 0.260 242 N C 1.185 176.631 175.510 -0.107 0.000 1.236 242 N CA -0.346 52.640 53.050 -0.106 0.000 0.938 242 N CB 1.379 39.882 38.487 0.026 0.000 1.128 242 N HN -0.191 nan 8.380 nan 0.000 0.448 243 V N 0.777 120.493 119.914 -0.331 0.000 2.252 243 V HA -0.329 3.770 4.120 -0.035 0.000 0.249 243 V C 2.488 178.595 176.094 0.022 0.000 1.056 243 V CA 2.542 64.724 62.300 -0.197 0.000 1.022 243 V CB -1.315 30.316 31.823 -0.319 0.000 0.641 243 V HN 0.941 nan 8.190 nan 0.000 0.445 244 S N 1.074 116.905 115.700 0.218 0.000 2.356 244 S HA -0.183 4.266 4.470 -0.035 0.000 0.223 244 S C 2.135 176.834 174.600 0.165 0.000 1.032 244 S CA 1.476 59.792 58.200 0.193 0.000 1.005 244 S CB -0.763 62.528 63.200 0.150 0.000 0.867 244 S HN 0.615 nan 8.310 nan 0.000 0.449 245 A N 1.773 124.703 122.820 0.183 0.000 1.877 245 A HA -0.164 4.135 4.320 -0.035 0.000 0.216 245 A C 2.205 179.918 177.584 0.215 0.000 1.186 245 A CA 1.746 53.893 52.037 0.182 0.000 0.620 245 A CB -1.505 17.497 19.000 0.004 0.000 0.822 245 A HN 0.824 nan 8.150 nan 0.000 0.443 246 H N -0.884 118.190 119.070 0.007 0.000 2.387 246 H HA -0.116 4.441 4.556 0.003 0.000 0.299 246 H C 2.131 177.531 175.328 0.120 0.000 1.090 246 H CA 1.546 57.612 56.048 0.030 0.000 1.332 246 H CB 0.157 29.893 29.762 -0.043 0.000 1.386 246 H HN 0.458 nan 8.280 nan 0.000 0.516 247 T N -0.160 114.440 114.554 0.078 0.000 2.708 247 T HA -0.209 4.120 4.350 -0.035 0.000 0.266 247 T C 2.365 177.124 174.700 0.098 0.000 1.037 247 T CA 1.651 63.753 62.100 0.002 0.000 1.146 247 T CB -0.412 68.445 68.868 -0.019 0.000 0.865 247 T HN 0.561 nan 8.240 nan 0.000 0.435 248 S N 1.005 116.805 115.700 0.167 0.000 2.383 248 S HA -0.234 4.215 4.470 -0.035 0.000 0.229 248 S C 1.879 176.624 174.600 0.242 0.000 1.030 248 S CA 1.735 60.054 58.200 0.199 0.000 1.002 248 S CB -0.749 62.607 63.200 0.259 0.000 0.829 248 S HN 0.679 nan 8.310 nan 0.000 0.467 249 H N 1.402 120.606 119.070 0.223 0.000 2.270 249 H HA 0.027 4.555 4.556 -0.047 0.000 0.299 249 H C 2.064 177.512 175.328 0.200 0.000 1.077 249 H CA 1.843 58.047 56.048 0.260 0.000 1.294 249 H CB -0.616 29.358 29.762 0.354 0.000 1.371 249 H HN 0.343 nan 8.280 nan 0.000 0.491 250 L N -0.040 121.355 121.223 0.286 0.000 1.989 250 L HA -0.151 4.167 4.340 -0.035 0.000 0.211 250 L C 2.331 179.229 176.870 0.048 0.000 1.071 250 L CA 1.652 56.575 54.840 0.138 0.000 0.749 250 L CB -0.948 41.138 42.059 0.046 0.000 0.890 250 L HN 0.270 nan 8.230 nan 0.000 0.431 251 V N 0.246 120.187 119.914 0.044 0.000 2.343 251 V HA -0.204 3.895 4.120 -0.035 0.000 0.247 251 V C 2.612 178.709 176.094 0.005 0.000 1.051 251 V CA 1.818 64.131 62.300 0.021 0.000 1.036 251 V CB -1.536 30.302 31.823 0.025 0.000 0.654 251 V HN 0.665 nan 8.190 nan 0.000 0.451 252 G N -0.054 108.751 108.800 0.008 0.000 2.448 252 G HA2 -0.265 3.673 3.960 -0.035 0.000 0.219 252 G HA3 -0.265 3.673 3.960 -0.035 0.000 0.219 252 G C 1.808 176.672 174.900 -0.060 0.000 1.127 252 G CA 1.226 46.301 45.100 -0.041 0.000 0.766 252 G HN 0.653 nan 8.290 nan 0.000 0.552 253 S N 0.600 116.270 115.700 -0.050 0.000 2.465 253 S HA 0.191 4.640 4.470 -0.035 0.000 0.241 253 S C 2.153 176.755 174.600 0.005 0.000 1.000 253 S CA 1.310 59.494 58.200 -0.027 0.000 0.964 253 S CB -0.181 62.999 63.200 -0.034 0.000 0.763 253 S HN 0.565 nan 8.310 nan 0.000 0.512 254 A N 0.562 123.376 122.820 -0.010 0.000 2.307 254 A HA 0.634 4.933 4.320 -0.035 0.000 0.218 254 A C 1.169 178.724 177.584 -0.048 0.000 1.228 254 A CA 0.108 52.139 52.037 -0.011 0.000 0.857 254 A CB -0.628 18.366 19.000 -0.011 0.000 0.897 254 A HN 0.797 nan 8.150 nan 0.000 0.495 255 L N -1.354 119.830 121.223 -0.065 0.000 4.613 255 L HA -0.176 4.143 4.340 -0.035 0.000 0.409 255 L C 0.269 177.102 176.870 -0.063 0.000 1.100 255 L CA 0.004 54.783 54.840 -0.101 0.000 1.029 255 L CB -2.694 39.277 42.059 -0.147 0.000 2.137 255 L HN 0.250 nan 8.230 nan 0.000 0.713 256 S N 0.718 116.384 115.700 -0.056 0.000 2.572 256 S HA 0.265 4.714 4.470 -0.035 0.000 0.279 256 S C 0.469 175.064 174.600 -0.008 0.000 1.341 256 S CA 0.051 58.246 58.200 -0.007 0.000 1.043 256 S CB 0.970 64.173 63.200 0.005 0.000 0.887 256 S HN 0.452 nan 8.310 nan 0.000 0.516 257 D N 2.122 122.584 120.400 0.102 0.000 2.363 257 D HA 0.163 4.782 4.640 -0.035 0.000 0.240 257 D C -1.959 174.382 176.300 0.068 0.000 1.236 257 D CA -1.268 52.807 54.000 0.125 0.000 0.927 257 D CB -0.034 40.967 40.800 0.336 0.000 1.150 257 D HN 0.109 nan 8.370 nan 0.000 0.458 258 P HA -0.145 nan 4.420 nan 0.000 0.219 258 P C 0.773 178.090 177.300 0.027 0.000 1.146 258 P CA 1.261 64.343 63.100 -0.029 0.000 0.808 258 P CB -0.148 31.466 31.700 -0.143 0.000 0.779 259 Y N -0.541 119.812 120.300 0.089 0.000 2.133 259 Y HA -0.130 4.395 4.550 -0.042 0.000 0.287 259 Y C 2.434 178.419 175.900 0.141 0.000 1.134 259 Y CA 1.139 59.313 58.100 0.123 0.000 1.133 259 Y CB -1.335 37.184 38.460 0.099 0.000 0.987 259 Y HN -0.184 nan 8.280 nan 0.000 0.502 260 L N -0.786 120.597 121.223 0.267 0.000 2.046 260 L HA -0.232 4.087 4.340 -0.035 0.000 0.208 260 L C 2.365 179.309 176.870 0.123 0.000 1.077 260 L CA 1.609 56.546 54.840 0.162 0.000 0.747 260 L CB -0.782 41.345 42.059 0.114 0.000 0.896 260 L HN 0.224 nan 8.230 nan 0.000 0.432 261 S N 0.004 115.776 115.700 0.120 0.000 2.368 261 S HA -0.198 4.251 4.470 -0.035 0.000 0.225 261 S C 1.812 176.499 174.600 0.144 0.000 1.030 261 S CA 1.113 59.376 58.200 0.104 0.000 0.999 261 S CB -0.636 62.615 63.200 0.085 0.000 0.844 261 S HN 0.320 nan 8.310 nan 0.000 0.459 262 F N 2.888 122.854 119.950 0.027 0.000 2.186 262 F HA 0.098 4.622 4.527 -0.005 0.000 0.299 262 F C 2.410 178.233 175.800 0.038 0.000 1.090 262 F CA 0.513 58.528 58.000 0.024 0.000 1.307 262 F CB -0.826 38.162 39.000 -0.020 0.000 1.019 262 F HN 0.196 nan 8.300 nan 0.000 0.489 263 A N 0.340 123.169 122.820 0.014 0.000 1.898 263 A HA -0.016 4.283 4.320 -0.035 0.000 0.216 263 A C 2.430 179.943 177.584 -0.118 0.000 1.181 263 A CA 1.638 53.631 52.037 -0.072 0.000 0.620 263 A CB -1.525 17.515 19.000 0.067 0.000 0.819 263 A HN 0.449 nan 8.150 nan 0.000 0.442 264 A N -0.088 122.700 122.820 -0.054 0.000 1.933 264 A HA 0.143 4.442 4.320 -0.035 0.000 0.218 264 A C 2.468 179.994 177.584 -0.097 0.000 1.175 264 A CA 2.043 54.048 52.037 -0.053 0.000 0.628 264 A CB -0.936 18.055 19.000 -0.015 0.000 0.814 264 A HN 1.048 nan 8.150 nan 0.000 0.444 265 A N -0.839 121.897 122.820 -0.139 0.000 1.933 265 A HA -0.120 4.179 4.320 -0.035 0.000 0.218 265 A C 2.128 179.573 177.584 -0.232 0.000 1.175 265 A CA 1.903 53.850 52.037 -0.151 0.000 0.628 265 A CB -0.460 18.457 19.000 -0.137 0.000 0.814 265 A HN 0.428 nan 8.150 nan 0.000 0.444 266 M N 0.190 119.564 119.600 -0.377 0.000 2.213 266 M HA -0.118 4.341 4.480 -0.035 0.000 0.263 266 M C 1.597 177.781 176.300 -0.194 0.000 1.062 266 M CA 1.052 56.149 55.300 -0.339 0.000 1.105 266 M CB -1.745 30.630 32.600 -0.375 0.000 1.385 266 M HN 0.542 nan 8.290 nan 0.000 0.417 267 N N -0.080 118.532 118.700 -0.146 0.000 2.244 267 N HA -0.091 4.628 4.740 -0.035 0.000 0.183 267 N C 1.805 177.264 175.510 -0.085 0.000 1.016 267 N CA 1.015 54.005 53.050 -0.100 0.000 0.866 267 N CB -0.112 38.332 38.487 -0.072 0.000 0.980 267 N HN 0.432 nan 8.380 nan 0.000 0.430 268 G N 1.216 109.973 108.800 -0.071 0.000 2.408 268 G HA2 -0.144 3.795 3.960 -0.035 0.000 0.215 268 G HA3 -0.144 3.795 3.960 -0.035 0.000 0.215 268 G C 1.439 176.357 174.900 0.030 0.000 1.156 268 G CA 0.031 45.126 45.100 -0.009 0.000 0.793 268 G HN 0.106 nan 8.290 nan 0.000 0.535 269 L N 1.481 122.644 121.223 -0.100 0.000 2.191 269 L HA 0.165 4.483 4.340 -0.035 0.000 0.212 269 L C 2.820 179.528 176.870 -0.270 0.000 1.103 269 L CA 1.629 56.250 54.840 -0.366 0.000 0.769 269 L CB -0.398 41.384 42.059 -0.461 0.000 0.908 269 L HN 0.221 nan 8.230 nan 0.000 0.438 270 A N -0.847 121.874 122.820 -0.165 0.000 2.239 270 A HA 0.283 4.582 4.320 -0.035 0.000 0.209 270 A C 1.377 178.895 177.584 -0.110 0.000 1.171 270 A CA 0.489 52.441 52.037 -0.143 0.000 0.768 270 A CB -1.306 17.603 19.000 -0.152 0.000 0.790 270 A HN 0.418 nan 8.150 nan 0.000 0.478 271 G N -0.251 108.514 108.800 -0.059 0.000 2.483 271 G HA2 0.399 4.338 3.960 -0.035 0.000 0.248 271 G HA3 0.399 4.338 3.960 -0.035 0.000 0.248 271 G C -1.398 173.499 174.900 -0.005 0.000 1.248 271 G CA -0.911 44.174 45.100 -0.025 0.000 0.838 271 G HN 0.082 nan 8.290 nan 0.000 0.566 272 P HA -0.070 nan 4.420 nan 0.000 0.220 272 P C 1.725 179.043 177.300 0.030 0.000 1.148 272 P CA 0.783 63.891 63.100 0.012 0.000 0.803 272 P CB 0.217 31.920 31.700 0.005 0.000 0.782 273 L N -3.106 118.133 121.223 0.026 0.000 2.554 273 L HA 0.019 4.338 4.340 -0.035 0.000 0.226 273 L C 1.960 178.873 176.870 0.071 0.000 1.137 273 L CA 0.490 55.345 54.840 0.024 0.000 0.863 273 L CB -0.589 41.464 42.059 -0.011 0.000 0.985 273 L HN 0.150 nan 8.230 nan 0.000 0.451 274 H N -0.288 118.752 119.070 -0.049 0.000 3.980 274 H HA 0.288 4.814 4.556 -0.050 0.000 0.225 274 H C 1.538 176.825 175.328 -0.068 0.000 1.531 274 H CA 0.430 56.434 56.048 -0.074 0.000 1.357 274 H CB -0.128 29.566 29.762 -0.114 0.000 0.873 274 H HN -0.142 nan 8.280 nan 0.000 0.645 275 G N 0.428 108.976 108.800 -0.420 0.000 2.471 275 G HA2 -0.156 3.783 3.960 -0.035 0.000 0.219 275 G HA3 -0.156 3.783 3.960 -0.035 0.000 0.219 275 G C 1.455 176.322 174.900 -0.055 0.000 1.125 275 G CA 0.681 45.502 45.100 -0.465 0.000 0.775 275 G HN 0.358 nan 8.290 nan 0.000 0.548 276 L N 1.141 122.343 121.223 -0.034 0.000 2.353 276 L HA 0.159 4.478 4.340 -0.035 0.000 0.220 276 L C 2.978 179.919 176.870 0.117 0.000 1.133 276 L CA 1.304 56.172 54.840 0.048 0.000 0.798 276 L CB -0.290 41.767 42.059 -0.004 0.000 0.922 276 L HN 0.235 nan 8.230 nan 0.000 0.445 277 A N 0.356 123.250 122.820 0.122 0.000 1.986 277 A HA -0.310 3.989 4.320 -0.035 0.000 0.220 277 A C 2.022 179.730 177.584 0.207 0.000 1.171 277 A CA 2.058 54.182 52.037 0.146 0.000 0.640 277 A CB -1.143 17.941 19.000 0.139 0.000 0.811 277 A HN 0.822 nan 8.150 nan 0.000 0.451 278 N N -0.848 118.019 118.700 0.278 0.000 2.223 278 N HA -0.275 4.443 4.740 -0.035 0.000 0.185 278 N C 1.950 177.684 175.510 0.374 0.000 1.016 278 N CA 1.250 54.505 53.050 0.341 0.000 0.863 278 N CB -0.359 38.365 38.487 0.395 0.000 0.983 278 N HN 0.763 nan 8.380 nan 0.000 0.429 279 Q N 0.811 120.794 119.800 0.306 0.000 2.062 279 Q HA -0.109 4.210 4.340 -0.035 0.000 0.196 279 Q C 1.584 177.699 176.000 0.192 0.000 0.967 279 Q CA 0.814 56.751 55.803 0.223 0.000 0.832 279 Q CB 0.125 28.971 28.738 0.180 0.000 0.899 279 Q HN 0.327 nan 8.270 nan 0.000 0.442 280 E N 0.300 120.609 120.200 0.183 0.000 2.118 280 E HA -0.148 4.181 4.350 -0.035 0.000 0.195 280 E C 2.185 178.923 176.600 0.231 0.000 0.992 280 E CA 1.105 57.609 56.400 0.174 0.000 0.804 280 E CB -0.159 29.614 29.700 0.122 0.000 0.741 280 E HN 0.253 nan 8.360 nan 0.000 0.458 281 V N 1.614 121.669 119.914 0.235 0.000 2.295 281 V HA -0.225 3.874 4.120 -0.035 0.000 0.246 281 V C 2.422 178.730 176.094 0.357 0.000 1.049 281 V CA 1.172 63.644 62.300 0.286 0.000 1.024 281 V CB -0.397 31.582 31.823 0.260 0.000 0.648 281 V HN 0.236 nan 8.190 nan 0.000 0.447 282 L N -0.605 120.800 121.223 0.302 0.000 2.056 282 L HA -0.095 4.224 4.340 -0.035 0.000 0.207 282 L C 2.265 179.263 176.870 0.215 0.000 1.078 282 L CA 1.898 56.897 54.840 0.265 0.000 0.749 282 L CB -0.995 41.218 42.059 0.256 0.000 0.901 282 L HN 0.296 nan 8.230 nan 0.000 0.433 283 L N -2.531 118.814 121.223 0.205 0.000 2.083 283 L HA -0.265 4.054 4.340 -0.035 0.000 0.209 283 L C 2.416 179.431 176.870 0.242 0.000 1.083 283 L CA 1.323 56.270 54.840 0.177 0.000 0.752 283 L CB -0.634 41.522 42.059 0.162 0.000 0.899 283 L HN 0.347 nan 8.230 nan 0.000 0.433 284 W N 0.709 122.080 121.300 0.119 0.000 2.358 284 W HA -0.183 4.457 4.660 -0.034 0.000 0.303 284 W C 2.266 178.863 176.519 0.130 0.000 1.208 284 W CA 1.379 58.816 57.345 0.154 0.000 1.274 284 W CB -0.108 29.451 29.460 0.165 0.000 1.138 284 W HN -0.036 nan 8.180 nan 0.000 0.515 285 L N -0.169 121.202 121.223 0.247 0.000 2.046 285 L HA -0.245 4.074 4.340 -0.035 0.000 0.208 285 L C 2.539 179.365 176.870 -0.073 0.000 1.077 285 L CA 1.614 56.474 54.840 0.033 0.000 0.747 285 L CB -1.128 41.028 42.059 0.162 0.000 0.896 285 L HN -0.138 nan 8.230 nan 0.000 0.432 286 S N -0.636 115.070 115.700 0.010 0.000 2.368 286 S HA -0.265 4.184 4.470 -0.035 0.000 0.225 286 S C 1.927 176.491 174.600 -0.059 0.000 1.030 286 S CA 1.267 59.460 58.200 -0.012 0.000 0.999 286 S CB -0.218 62.999 63.200 0.028 0.000 0.844 286 S HN 0.372 nan 8.310 nan 0.000 0.459 287 Q N 0.725 120.490 119.800 -0.059 0.000 2.119 287 Q HA 0.067 4.386 4.340 -0.035 0.000 0.201 287 Q C 2.101 177.987 176.000 -0.190 0.000 0.972 287 Q CA 0.833 56.605 55.803 -0.052 0.000 0.847 287 Q CB -0.267 28.490 28.738 0.032 0.000 0.903 287 Q HN 0.492 nan 8.270 nan 0.000 0.433 288 L N 0.154 121.099 121.223 -0.463 0.000 1.955 288 L HA -0.313 4.006 4.340 -0.035 0.000 0.213 288 L C 2.250 178.824 176.870 -0.493 0.000 1.072 288 L CA 1.704 55.995 54.840 -0.915 0.000 0.755 288 L CB -0.244 41.178 42.059 -1.061 0.000 0.888 288 L HN 0.314 nan 8.230 nan 0.000 0.432 289 Q N -0.493 119.118 119.800 -0.314 0.000 2.234 289 Q HA -0.297 4.022 4.340 -0.035 0.000 0.206 289 Q C 2.118 178.039 176.000 -0.131 0.000 0.980 289 Q CA 2.061 57.754 55.803 -0.183 0.000 0.869 289 Q CB -0.095 28.577 28.738 -0.109 0.000 0.912 289 Q HN 0.528 nan 8.270 nan 0.000 0.436 290 K N 0.644 120.972 120.400 -0.119 0.000 2.031 290 K HA -0.158 4.141 4.320 -0.035 0.000 0.205 290 K C 1.073 177.637 176.600 -0.060 0.000 1.049 290 K CA 1.747 57.994 56.287 -0.067 0.000 0.939 290 K CB 0.033 32.509 32.500 -0.039 0.000 0.717 290 K HN -0.006 nan 8.250 nan 0.000 0.438 291 D N 0.759 121.114 120.400 -0.076 0.000 2.078 291 D HA -0.106 4.513 4.640 -0.035 0.000 0.193 291 D C 1.927 178.196 176.300 -0.052 0.000 0.990 291 D CA 1.838 55.819 54.000 -0.031 0.000 0.827 291 D CB 0.087 40.912 40.800 0.041 0.000 0.975 291 D HN 0.206 nan 8.370 nan 0.000 0.451 292 L N -1.193 119.960 121.223 -0.117 0.000 2.249 292 L HA 0.289 4.607 4.340 -0.035 0.000 0.207 292 L C 0.852 177.675 176.870 -0.080 0.000 1.090 292 L CA 0.233 55.015 54.840 -0.097 0.000 0.802 292 L CB -0.555 41.421 42.059 -0.139 0.000 0.947 292 L HN 0.140 nan 8.230 nan 0.000 0.453 293 G N 0.054 108.798 108.800 -0.093 0.000 3.399 293 G HA2 0.017 3.956 3.960 -0.035 0.000 0.685 293 G HA3 0.017 3.956 3.960 -0.035 0.000 0.685 293 G C 0.797 175.661 174.900 -0.061 0.000 0.952 293 G CA -0.064 44.997 45.100 -0.065 0.000 0.793 293 G HN 0.441 nan 8.290 nan 0.000 0.492 294 A N 1.801 124.588 122.820 -0.054 0.000 1.232 294 A HA -0.324 3.975 4.320 -0.035 0.000 0.389 294 A C 1.427 178.987 177.584 -0.039 0.000 5.322 294 A CA 3.250 55.263 52.037 -0.039 0.000 1.027 294 A CB -1.100 17.888 19.000 -0.019 0.000 0.732 294 A HN 2.327 nan 8.150 nan 0.000 0.547 295 D N -0.741 119.640 120.400 -0.032 0.000 2.479 295 D HA 0.618 5.236 4.640 -0.035 0.000 0.247 295 D C -0.165 176.116 176.300 -0.032 0.000 1.119 295 D CA 0.638 54.621 54.000 -0.028 0.000 0.922 295 D CB 0.414 41.205 40.800 -0.016 0.000 1.014 295 D HN 0.732 nan 8.370 nan 0.000 0.510 296 A N 2.329 125.122 122.820 -0.044 0.000 2.302 296 A HA 0.595 4.894 4.320 -0.035 0.000 0.285 296 A C 0.492 178.063 177.584 -0.022 0.000 1.105 296 A CA -0.563 51.449 52.037 -0.042 0.000 0.816 296 A CB 0.658 19.614 19.000 -0.073 0.000 1.067 296 A HN 0.571 nan 8.150 nan 0.000 0.489 297 S N 0.459 116.152 115.700 -0.012 0.000 2.610 297 S HA 0.238 4.687 4.470 -0.035 0.000 0.273 297 S C 0.126 174.732 174.600 0.010 0.000 1.274 297 S CA -0.182 58.019 58.200 0.001 0.000 1.023 297 S CB 0.906 64.110 63.200 0.007 0.000 0.962 297 S HN 0.566 nan 8.310 nan 0.000 0.523 298 D N 1.389 121.799 120.400 0.017 0.000 2.123 298 D HA -0.124 4.495 4.640 -0.035 0.000 0.196 298 D C 2.110 178.436 176.300 0.044 0.000 0.992 298 D CA 1.657 55.673 54.000 0.028 0.000 0.833 298 D CB -0.183 40.633 40.800 0.027 0.000 0.954 298 D HN 0.833 nan 8.370 nan 0.000 0.455 299 E N 1.442 121.668 120.200 0.043 0.000 2.110 299 E HA -0.188 4.140 4.350 -0.035 0.000 0.193 299 E C 1.709 178.352 176.600 0.072 0.000 0.988 299 E CA 0.873 57.308 56.400 0.058 0.000 0.804 299 E CB -0.471 29.256 29.700 0.045 0.000 0.745 299 E HN 0.316 nan 8.360 nan 0.000 0.458 300 K N 0.717 121.148 120.400 0.053 0.000 2.057 300 K HA 0.008 4.307 4.320 -0.035 0.000 0.206 300 K C 2.541 179.192 176.600 0.085 0.000 1.050 300 K CA 0.839 57.161 56.287 0.059 0.000 0.935 300 K CB -0.256 32.260 32.500 0.026 0.000 0.715 300 K HN 0.166 nan 8.250 nan 0.000 0.439 301 L N 0.681 121.938 121.223 0.057 0.000 2.012 301 L HA -0.205 4.114 4.340 -0.035 0.000 0.210 301 L C 2.702 179.657 176.870 0.142 0.000 1.073 301 L CA 1.324 56.206 54.840 0.070 0.000 0.748 301 L CB -0.487 41.598 42.059 0.042 0.000 0.891 301 L HN 0.199 nan 8.230 nan 0.000 0.431 302 R N -0.001 120.576 120.500 0.127 0.000 2.096 302 R HA -0.194 4.125 4.340 -0.035 0.000 0.240 302 R C 1.986 178.441 176.300 0.258 0.000 1.139 302 R CA 1.880 58.079 56.100 0.166 0.000 0.952 302 R CB -0.484 29.936 30.300 0.200 0.000 0.854 302 R HN 0.379 nan 8.270 nan 0.000 0.436 303 D N -0.244 120.299 120.400 0.238 0.000 2.106 303 D HA -0.220 4.399 4.640 -0.035 0.000 0.191 303 D C 1.669 178.110 176.300 0.235 0.000 0.997 303 D CA 1.322 55.465 54.000 0.238 0.000 0.834 303 D CB -0.441 40.455 40.800 0.160 0.000 0.956 303 D HN 0.230 nan 8.370 nan 0.000 0.448 304 Y N 0.973 121.323 120.300 0.083 0.000 2.181 304 Y HA -0.171 4.357 4.550 -0.036 0.000 0.288 304 Y C 2.277 178.248 175.900 0.118 0.000 1.146 304 Y CA 1.267 59.393 58.100 0.043 0.000 1.164 304 Y CB -0.268 38.151 38.460 -0.069 0.000 0.982 304 Y HN -0.064 nan 8.280 nan 0.000 0.515 305 I N -1.455 119.271 120.570 0.261 0.000 2.179 305 I HA -0.352 3.796 4.170 -0.035 0.000 0.242 305 I C 2.020 178.122 176.117 -0.024 0.000 1.088 305 I CA 1.715 63.108 61.300 0.155 0.000 1.357 305 I CB -0.591 37.414 38.000 0.008 0.000 1.051 305 I HN 0.291 nan 8.210 nan 0.000 0.409 306 W N 1.085 122.410 121.300 0.041 0.000 2.358 306 W HA -0.220 4.419 4.660 -0.034 0.000 0.303 306 W C 2.645 179.149 176.519 -0.025 0.000 1.208 306 W CA 1.332 58.678 57.345 0.003 0.000 1.274 306 W CB -0.480 28.981 29.460 0.001 0.000 1.138 306 W HN 0.195 nan 8.180 nan 0.000 0.515 307 N N -0.285 118.513 118.700 0.163 0.000 2.104 307 N HA -0.174 4.544 4.740 -0.035 0.000 0.190 307 N C 1.405 176.919 175.510 0.006 0.000 1.024 307 N CA 2.237 55.312 53.050 0.041 0.000 0.853 307 N CB -0.372 38.069 38.487 -0.078 0.000 1.008 307 N HN 0.069 nan 8.380 nan 0.000 0.424 308 T N 2.003 116.541 114.554 -0.027 0.000 2.674 308 T HA -0.060 4.269 4.350 -0.035 0.000 0.265 308 T C 2.093 176.807 174.700 0.023 0.000 1.039 308 T CA 1.071 63.182 62.100 0.019 0.000 1.150 308 T CB -0.248 68.699 68.868 0.132 0.000 0.864 308 T HN 0.189 nan 8.240 nan 0.000 0.427 309 L N 1.178 122.408 121.223 0.012 0.000 2.083 309 L HA -0.107 4.212 4.340 -0.035 0.000 0.209 309 L C 2.408 179.334 176.870 0.094 0.000 1.083 309 L CA 0.974 55.822 54.840 0.013 0.000 0.752 309 L CB -0.598 41.423 42.059 -0.063 0.000 0.899 309 L HN 0.210 nan 8.230 nan 0.000 0.433 310 N N -0.648 118.142 118.700 0.151 0.000 2.459 310 N HA -0.086 4.633 4.740 -0.035 0.000 0.181 310 N C 1.556 177.106 175.510 0.066 0.000 1.046 310 N CA 0.799 53.926 53.050 0.128 0.000 0.904 310 N CB 0.039 38.606 38.487 0.134 0.000 0.964 310 N HN 0.169 nan 8.380 nan 0.000 0.444 311 S N -0.701 115.027 115.700 0.047 0.000 2.605 311 S HA 0.243 4.691 4.470 -0.035 0.000 0.217 311 S C 1.122 175.737 174.600 0.024 0.000 0.958 311 S CA 0.242 58.459 58.200 0.029 0.000 0.919 311 S CB 0.308 63.520 63.200 0.020 0.000 0.780 311 S HN 0.502 nan 8.310 nan 0.000 0.507 312 G N 2.316 111.132 108.800 0.026 0.000 2.182 312 G HA2 -0.252 3.686 3.960 -0.035 0.000 0.248 312 G HA3 -0.252 3.686 3.960 -0.035 0.000 0.248 312 G C -0.109 174.796 174.900 0.009 0.000 1.042 312 G CA -0.226 44.884 45.100 0.017 0.000 0.775 312 G HN 0.485 nan 8.290 nan 0.000 0.501 313 R N -1.206 119.297 120.500 0.005 0.000 2.919 313 R HA 0.786 5.105 4.340 -0.035 0.000 0.260 313 R C 0.475 176.753 176.300 -0.037 0.000 1.067 313 R CA -0.502 55.596 56.100 -0.004 0.000 1.003 313 R CB 1.864 32.174 30.300 0.017 0.000 1.192 313 R HN 0.563 nan 8.270 nan 0.000 0.488 314 V N -1.531 118.348 119.914 -0.057 0.000 2.973 314 V HA 0.523 4.622 4.120 -0.035 0.000 0.314 314 V C -0.029 175.946 176.094 -0.197 0.000 1.066 314 V CA -0.857 61.381 62.300 -0.104 0.000 1.021 314 V CB 1.732 33.507 31.823 -0.080 0.000 1.076 314 V HN 0.385 nan 8.190 nan 0.000 0.462 315 V N 4.382 124.136 119.914 -0.267 0.000 2.368 315 V HA 0.353 4.452 4.120 -0.035 0.000 0.266 315 V C -1.920 173.951 176.094 -0.373 0.000 1.045 315 V CA -1.285 60.713 62.300 -0.503 0.000 0.899 315 V CB 0.788 32.316 31.823 -0.493 0.000 1.006 315 V HN 0.944 nan 8.190 nan 0.000 0.470 316 P HA 0.248 nan 4.420 nan 0.000 0.268 316 P C 0.879 178.168 177.300 -0.018 0.000 1.205 316 P CA 0.787 63.791 63.100 -0.160 0.000 0.771 316 P CB 0.969 32.610 31.700 -0.099 0.000 0.858 317 G N 0.398 109.228 108.800 0.050 0.000 2.176 317 G HA2 -0.223 3.716 3.960 -0.035 0.000 0.253 317 G HA3 -0.223 3.716 3.960 -0.035 0.000 0.253 317 G C -0.505 174.318 174.900 -0.130 0.000 0.979 317 G CA -0.178 44.941 45.100 0.033 0.000 0.641 317 G HN 0.497 nan 8.290 nan 0.000 0.530 318 Y N 0.022 120.282 120.300 -0.067 0.000 2.499 318 Y HA 0.590 5.118 4.550 -0.036 0.000 0.347 318 Y C 0.808 176.687 175.900 -0.035 0.000 0.987 318 Y CA 0.169 58.229 58.100 -0.068 0.000 1.044 318 Y CB 2.239 40.623 38.460 -0.127 0.000 1.245 318 Y HN 1.317 nan 8.280 nan 0.000 0.461 319 G N 1.920 110.794 108.800 0.124 0.000 2.707 319 G HA2 0.090 4.029 3.960 -0.035 0.000 0.686 319 G HA3 0.090 4.029 3.960 -0.035 0.000 0.686 319 G C -1.713 173.291 174.900 0.172 0.000 1.315 319 G CA -0.688 44.477 45.100 0.108 0.000 0.832 319 G HN 0.986 nan 8.290 nan 0.000 0.573 320 H N -0.547 118.548 119.070 0.042 0.000 3.094 320 H HA 0.532 5.068 4.556 -0.033 0.000 0.335 320 H C 0.892 176.242 175.328 0.037 0.000 1.254 320 H CA 0.297 56.374 56.048 0.049 0.000 1.240 320 H CB 1.558 31.363 29.762 0.072 0.000 1.936 320 H HN 1.270 nan 8.280 nan 0.000 0.536 321 A N 2.720 125.355 122.820 -0.308 0.000 2.066 321 A HA 0.054 4.353 4.320 -0.035 0.000 0.218 321 A C 1.178 178.807 177.584 0.075 0.000 1.157 321 A CA 1.915 53.891 52.037 -0.101 0.000 0.670 321 A CB 0.088 18.983 19.000 -0.175 0.000 0.804 321 A HN 0.275 nan 8.150 nan 0.000 0.453 322 V N -1.255 118.864 119.914 0.341 0.000 3.159 322 V HA 0.211 4.310 4.120 -0.035 0.000 0.234 322 V C 0.875 177.089 176.094 0.200 0.000 1.313 322 V CA -0.234 62.208 62.300 0.235 0.000 1.271 322 V CB -0.421 31.508 31.823 0.176 0.000 1.053 322 V HN 0.369 nan 8.190 nan 0.000 0.476 323 L N 1.281 122.651 121.223 0.244 0.000 2.483 323 L HA 0.148 4.467 4.340 -0.035 0.000 0.276 323 L C 1.330 178.265 176.870 0.110 0.000 1.213 323 L CA 0.393 55.236 54.840 0.005 0.000 0.843 323 L CB 0.275 42.186 42.059 -0.247 0.000 1.107 323 L HN 0.199 nan 8.230 nan 0.000 0.487 324 R N 1.542 122.096 120.500 0.090 0.000 2.531 324 R HA 0.305 4.624 4.340 -0.035 0.000 0.316 324 R C -0.532 175.907 176.300 0.232 0.000 0.955 324 R CA -0.014 56.186 56.100 0.167 0.000 1.120 324 R CB 0.516 30.883 30.300 0.111 0.000 1.361 324 R HN 0.506 nan 8.270 nan 0.000 0.534 325 K N -0.121 120.327 120.400 0.081 0.000 2.430 325 K HA 0.366 4.665 4.320 -0.035 0.000 0.268 325 K C -0.465 176.015 176.600 -0.200 0.000 1.043 325 K CA -0.763 55.386 56.287 -0.229 0.000 0.899 325 K CB 0.994 33.330 32.500 -0.274 0.000 1.472 325 K HN -0.287 nan 8.250 nan 0.000 0.451 326 T N 2.142 116.436 114.554 -0.433 0.000 2.871 326 T HA -0.069 4.260 4.350 -0.035 0.000 0.296 326 T C 0.013 174.641 174.700 -0.120 0.000 0.998 326 T CA 0.371 62.364 62.100 -0.179 0.000 1.162 326 T CB -0.061 68.696 68.868 -0.185 0.000 0.947 326 T HN 0.310 nan 8.240 nan 0.000 0.536 327 D N 4.796 125.139 120.400 -0.095 0.000 2.472 327 D HA 0.019 4.638 4.640 -0.035 0.000 0.248 327 D C -1.150 175.135 176.300 -0.025 0.000 1.174 327 D CA -1.987 51.967 54.000 -0.077 0.000 0.883 327 D CB 1.157 41.904 40.800 -0.088 0.000 1.149 327 D HN 0.180 nan 8.370 nan 0.000 0.488 328 P HA -0.142 nan 4.420 nan 0.000 0.219 328 P C 1.139 178.413 177.300 -0.043 0.000 1.146 328 P CA 1.063 64.142 63.100 -0.035 0.000 0.808 328 P CB 0.226 31.897 31.700 -0.048 0.000 0.779 329 R N -1.750 118.709 120.500 -0.070 0.000 2.120 329 R HA -0.164 4.155 4.340 -0.035 0.000 0.234 329 R C 2.482 178.709 176.300 -0.122 0.000 1.123 329 R CA 1.192 57.211 56.100 -0.134 0.000 0.975 329 R CB -0.979 29.174 30.300 -0.245 0.000 0.866 329 R HN 0.253 nan 8.270 nan 0.000 0.446 330 Y N 1.396 121.591 120.300 -0.176 0.000 2.133 330 Y HA -0.196 4.332 4.550 -0.037 0.000 0.287 330 Y C 2.267 178.063 175.900 -0.174 0.000 1.134 330 Y CA 1.844 59.854 58.100 -0.151 0.000 1.133 330 Y CB -0.377 37.991 38.460 -0.153 0.000 0.987 330 Y HN -0.109 nan 8.280 nan 0.000 0.502 331 T N -0.358 114.186 114.554 -0.017 0.000 2.720 331 T HA -0.312 4.017 4.350 -0.035 0.000 0.268 331 T C 2.083 176.685 174.700 -0.164 0.000 1.037 331 T CA 1.588 63.642 62.100 -0.076 0.000 1.144 331 T CB -1.169 67.705 68.868 0.010 0.000 0.864 331 T HN 0.667 nan 8.240 nan 0.000 0.444 332 C N 1.392 120.610 119.300 -0.137 0.000 2.425 332 C HA -0.092 4.346 4.460 -0.035 0.000 0.277 332 C C 2.720 177.599 174.990 -0.185 0.000 1.280 332 C CA 0.979 59.927 59.018 -0.117 0.000 1.744 332 C CB -1.269 26.424 27.740 -0.078 0.000 1.989 332 C HN 0.560 nan 8.230 nan 0.000 0.491 333 Q N -0.222 119.372 119.800 -0.343 0.000 2.079 333 Q HA -0.175 4.143 4.340 -0.035 0.000 0.200 333 Q C 2.517 178.117 176.000 -0.665 0.000 0.974 333 Q CA 1.508 57.023 55.803 -0.481 0.000 0.840 333 Q CB -0.335 28.055 28.738 -0.580 0.000 0.898 333 Q HN 0.696 nan 8.270 nan 0.000 0.430 334 R N 1.344 121.319 120.500 -0.874 0.000 2.083 334 R HA -0.218 4.101 4.340 -0.035 0.000 0.237 334 R C 2.262 178.434 176.300 -0.213 0.000 1.137 334 R CA 1.935 57.720 56.100 -0.526 0.000 0.951 334 R CB -0.191 29.948 30.300 -0.268 0.000 0.851 334 R HN 0.395 nan 8.270 nan 0.000 0.434 335 E N -0.480 119.628 120.200 -0.153 0.000 2.118 335 E HA -0.251 4.077 4.350 -0.035 0.000 0.195 335 E C 1.885 178.426 176.600 -0.098 0.000 0.992 335 E CA 1.261 57.608 56.400 -0.089 0.000 0.804 335 E CB -0.602 29.066 29.700 -0.054 0.000 0.741 335 E HN 0.440 nan 8.360 nan 0.000 0.458 336 F N 2.153 121.989 119.950 -0.191 0.000 2.102 336 F HA -0.048 4.459 4.527 -0.033 0.000 0.298 336 F C 2.519 178.224 175.800 -0.158 0.000 1.105 336 F CA 1.692 59.634 58.000 -0.097 0.000 1.239 336 F CB -0.508 38.461 39.000 -0.052 0.000 0.991 336 F HN 0.118 nan 8.300 nan 0.000 0.474 337 A N 0.718 123.493 122.820 -0.076 0.000 1.883 337 A HA -0.184 4.115 4.320 -0.035 0.000 0.217 337 A C 2.293 179.525 177.584 -0.588 0.000 1.186 337 A CA 1.947 53.703 52.037 -0.470 0.000 0.624 337 A CB -1.333 17.022 19.000 -1.074 0.000 0.822 337 A HN 0.497 nan 8.150 nan 0.000 0.444 338 L N -0.897 120.077 121.223 -0.414 0.000 2.127 338 L HA -0.222 4.097 4.340 -0.035 0.000 0.211 338 L C 2.371 179.081 176.870 -0.267 0.000 1.089 338 L CA 1.394 56.110 54.840 -0.206 0.000 0.757 338 L CB -0.379 41.653 42.059 -0.044 0.000 0.899 338 L HN 0.246 nan 8.230 nan 0.000 0.434 339 K N -1.255 118.890 120.400 -0.426 0.000 2.186 339 K HA -0.007 4.291 4.320 -0.035 0.000 0.202 339 K C 1.887 178.016 176.600 -0.785 0.000 1.052 339 K CA 1.205 57.116 56.287 -0.626 0.000 0.965 339 K CB -0.323 31.675 32.500 -0.837 0.000 0.746 339 K HN 0.436 nan 8.250 nan 0.000 0.457 340 H N -0.508 118.316 119.070 -0.411 0.000 2.681 340 H HA 0.235 4.770 4.556 -0.035 0.000 0.268 340 H C 0.688 175.808 175.328 -0.347 0.000 0.967 340 H CA 0.456 56.294 56.048 -0.349 0.000 1.233 340 H CB 0.624 30.141 29.762 -0.408 0.000 1.445 340 H HN 0.031 nan 8.280 nan 0.000 0.494 341 L N -1.520 119.475 121.223 -0.379 0.000 2.745 341 L HA 0.408 4.727 4.340 -0.035 0.000 0.296 341 L C -2.437 174.254 176.870 -0.299 0.000 1.362 341 L CA -1.381 53.135 54.840 -0.540 0.000 0.724 341 L CB 1.324 42.568 42.059 -1.357 0.000 1.069 341 L HN -0.265 nan 8.230 nan 0.000 0.535 342 P HA -0.076 nan 4.420 nan 0.000 0.219 342 P C 1.005 178.460 177.300 0.259 0.000 1.146 342 P CA 1.155 64.314 63.100 0.098 0.000 0.808 342 P CB 0.282 32.016 31.700 0.056 0.000 0.779 343 S N -1.263 114.517 115.700 0.134 0.000 2.557 343 S HA 0.048 4.496 4.470 -0.035 0.000 0.223 343 S C 0.415 175.109 174.600 0.156 0.000 0.969 343 S CA -0.365 57.918 58.200 0.139 0.000 0.927 343 S CB -0.753 62.501 63.200 0.090 0.000 0.806 343 S HN 0.241 nan 8.310 nan 0.000 0.489 344 D N 2.572 123.087 120.400 0.191 0.000 2.425 344 D HA 0.096 4.714 4.640 -0.035 0.000 0.247 344 D C -1.415 175.002 176.300 0.195 0.000 1.147 344 D CA -1.673 52.451 54.000 0.207 0.000 0.879 344 D CB 1.103 42.024 40.800 0.202 0.000 1.179 344 D HN -0.021 nan 8.370 nan 0.000 0.456 345 P HA -0.145 nan 4.420 nan 0.000 0.218 345 P C 1.337 178.684 177.300 0.079 0.000 1.149 345 P CA 0.979 64.127 63.100 0.081 0.000 0.817 345 P CB 0.080 31.815 31.700 0.058 0.000 0.785 346 M N -1.973 117.702 119.600 0.125 0.000 2.200 346 M HA -0.072 4.387 4.480 -0.035 0.000 0.265 346 M C 1.941 178.332 176.300 0.152 0.000 1.066 346 M CA 1.440 56.815 55.300 0.124 0.000 1.127 346 M CB -0.556 32.135 32.600 0.152 0.000 1.379 346 M HN -0.227 nan 8.290 nan 0.000 0.420 347 F N 1.152 121.133 119.950 0.051 0.000 2.102 347 F HA -0.202 4.304 4.527 -0.036 0.000 0.298 347 F C 1.792 177.618 175.800 0.043 0.000 1.105 347 F CA 1.850 59.873 58.000 0.038 0.000 1.239 347 F CB -0.586 38.436 39.000 0.037 0.000 0.991 347 F HN 0.011 nan 8.300 nan 0.000 0.474 348 K N -0.009 120.243 120.400 -0.246 0.000 2.103 348 K HA -0.186 4.113 4.320 -0.035 0.000 0.207 348 K C 1.962 178.445 176.600 -0.194 0.000 1.048 348 K CA 1.594 57.677 56.287 -0.340 0.000 0.930 348 K CB -0.623 31.794 32.500 -0.138 0.000 0.716 348 K HN 0.306 nan 8.250 nan 0.000 0.444 349 L N 0.741 121.917 121.223 -0.079 0.000 2.056 349 L HA -0.133 4.186 4.340 -0.035 0.000 0.207 349 L C 1.944 178.820 176.870 0.009 0.000 1.078 349 L CA 1.507 56.331 54.840 -0.025 0.000 0.749 349 L CB -0.357 41.703 42.059 0.002 0.000 0.901 349 L HN -0.075 nan 8.230 nan 0.000 0.433 350 V N 0.176 120.091 119.914 0.002 0.000 2.343 350 V HA -0.295 3.803 4.120 -0.035 0.000 0.247 350 V C 2.813 178.947 176.094 0.068 0.000 1.051 350 V CA 1.615 63.944 62.300 0.048 0.000 1.036 350 V CB -1.346 30.454 31.823 -0.038 0.000 0.654 350 V HN 0.614 nan 8.190 nan 0.000 0.451 351 A N -1.070 121.685 122.820 -0.108 0.000 1.933 351 A HA -0.300 3.999 4.320 -0.035 0.000 0.218 351 A C 2.243 179.887 177.584 0.101 0.000 1.175 351 A CA 2.045 54.064 52.037 -0.029 0.000 0.628 351 A CB -0.513 18.286 19.000 -0.335 0.000 0.814 351 A HN 0.589 nan 8.150 nan 0.000 0.444 352 Q N -0.562 119.257 119.800 0.031 0.000 2.119 352 Q HA -0.079 4.240 4.340 -0.035 0.000 0.201 352 Q C 1.930 178.004 176.000 0.124 0.000 0.972 352 Q CA 1.208 57.045 55.803 0.057 0.000 0.847 352 Q CB -0.192 28.555 28.738 0.015 0.000 0.903 352 Q HN 0.704 nan 8.270 nan 0.000 0.433 353 L N -0.394 120.934 121.223 0.175 0.000 2.141 353 L HA -0.182 4.137 4.340 -0.035 0.000 0.209 353 L C 2.295 179.349 176.870 0.306 0.000 1.094 353 L CA 0.707 55.674 54.840 0.213 0.000 0.763 353 L CB -0.506 41.719 42.059 0.278 0.000 0.908 353 L HN 0.334 nan 8.230 nan 0.000 0.437 354 Y N 1.491 121.935 120.300 0.240 0.000 2.256 354 Y HA -0.240 4.290 4.550 -0.034 0.000 0.288 354 Y C 2.276 178.299 175.900 0.205 0.000 1.155 354 Y CA 1.292 59.568 58.100 0.294 0.000 1.203 354 Y CB -0.257 38.404 38.460 0.334 0.000 0.980 354 Y HN 0.105 nan 8.280 nan 0.000 0.530 355 K N -0.739 119.734 120.400 0.121 0.000 2.366 355 K HA 0.011 4.310 4.320 -0.035 0.000 0.198 355 K C 1.691 178.298 176.600 0.011 0.000 1.044 355 K CA 1.265 57.548 56.287 -0.006 0.000 0.973 355 K CB 0.202 32.708 32.500 0.010 0.000 0.767 355 K HN 0.351 nan 8.250 nan 0.000 0.475 356 I N -1.064 119.529 120.570 0.038 0.000 3.443 356 I HA -0.114 4.035 4.170 -0.035 0.000 0.277 356 I C 1.867 177.934 176.117 -0.082 0.000 1.169 356 I CA 0.146 61.441 61.300 -0.007 0.000 1.419 356 I CB 0.118 38.128 38.000 0.016 0.000 1.331 356 I HN -0.207 nan 8.210 nan 0.000 0.458 357 V N 2.426 122.259 119.914 -0.135 0.000 2.252 357 V HA -0.189 3.910 4.120 -0.035 0.000 0.249 357 V C -0.421 175.461 176.094 -0.354 0.000 1.056 357 V CA 2.382 64.460 62.300 -0.370 0.000 1.022 357 V CB -2.054 29.248 31.823 -0.869 0.000 0.641 357 V HN 0.269 nan 8.190 nan 0.000 0.445 358 P HA -0.143 nan 4.420 nan 0.000 0.215 358 P C 1.193 178.311 177.300 -0.303 0.000 1.153 358 P CA 1.794 64.716 63.100 -0.296 0.000 0.853 358 P CB -0.251 31.257 31.700 -0.321 0.000 0.788 359 N N -1.038 117.542 118.700 -0.200 0.000 2.142 359 N HA -0.100 4.619 4.740 -0.035 0.000 0.186 359 N C 1.581 177.009 175.510 -0.135 0.000 1.023 359 N CA 0.793 53.760 53.050 -0.138 0.000 0.852 359 N CB -0.723 37.724 38.487 -0.066 0.000 0.998 359 N HN -0.082 nan 8.380 nan 0.000 0.424 360 V N 1.414 121.213 119.914 -0.191 0.000 2.358 360 V HA -0.173 3.926 4.120 -0.035 0.000 0.246 360 V C 2.164 178.055 176.094 -0.339 0.000 1.047 360 V CA 1.341 63.476 62.300 -0.276 0.000 1.035 360 V CB -0.567 30.965 31.823 -0.484 0.000 0.658 360 V HN 0.322 nan 8.190 nan 0.000 0.452 361 L N -0.908 120.110 121.223 -0.342 0.000 2.079 361 L HA -0.225 4.094 4.340 -0.035 0.000 0.210 361 L C 2.431 179.182 176.870 -0.198 0.000 1.081 361 L CA 1.520 56.183 54.840 -0.295 0.000 0.752 361 L CB -0.502 41.388 42.059 -0.282 0.000 0.896 361 L HN 0.315 nan 8.230 nan 0.000 0.433 362 L N -0.150 120.960 121.223 -0.189 0.000 2.017 362 L HA -0.250 4.069 4.340 -0.035 0.000 0.208 362 L C 2.744 179.586 176.870 -0.045 0.000 1.073 362 L CA 1.739 56.502 54.840 -0.128 0.000 0.745 362 L CB -0.452 41.527 42.059 -0.133 0.000 0.894 362 L HN 0.363 nan 8.230 nan 0.000 0.432 363 E N -0.157 120.038 120.200 -0.008 0.000 2.085 363 E HA -0.345 3.984 4.350 -0.035 0.000 0.194 363 E C 2.130 178.833 176.600 0.172 0.000 0.994 363 E CA 1.652 58.116 56.400 0.107 0.000 0.801 363 E CB -0.278 29.542 29.700 0.199 0.000 0.743 363 E HN 0.526 nan 8.360 nan 0.000 0.453 364 Q N 0.229 120.107 119.800 0.129 0.000 2.170 364 Q HA -0.123 4.196 4.340 -0.035 0.000 0.203 364 Q C 1.240 177.293 176.000 0.089 0.000 0.976 364 Q CA 1.473 57.385 55.803 0.182 0.000 0.858 364 Q CB -0.294 28.423 28.738 -0.034 0.000 0.907 364 Q HN 0.568 nan 8.270 nan 0.000 0.433 365 G N 0.567 109.380 108.800 0.022 0.000 2.153 365 G HA2 -0.324 3.615 3.960 -0.035 0.000 0.252 365 G HA3 -0.324 3.615 3.960 -0.035 0.000 0.252 365 G C 0.638 175.536 174.900 -0.002 0.000 0.994 365 G CA 0.851 45.956 45.100 0.008 0.000 0.698 365 G HN 0.408 nan 8.290 nan 0.000 0.521 366 K N -0.236 120.154 120.400 -0.017 0.000 2.225 366 K HA 0.547 4.845 4.320 -0.035 0.000 0.204 366 K C 1.792 178.375 176.600 -0.028 0.000 1.047 366 K CA 0.526 56.803 56.287 -0.017 0.000 0.970 366 K CB 0.185 32.676 32.500 -0.014 0.000 0.939 366 K HN 0.570 nan 8.250 nan 0.000 0.472 367 A N 2.177 124.968 122.820 -0.049 0.000 2.511 367 A HA -0.001 4.297 4.320 -0.035 0.000 0.242 367 A C 0.648 178.210 177.584 -0.036 0.000 1.069 367 A CA 0.247 52.257 52.037 -0.046 0.000 0.763 367 A CB 0.338 19.296 19.000 -0.070 0.000 1.001 367 A HN 0.194 nan 8.150 nan 0.000 0.498 368 K N 0.949 121.343 120.400 -0.010 0.000 2.103 368 K HA -0.078 4.221 4.320 -0.035 0.000 0.204 368 K C 0.213 176.825 176.600 0.019 0.000 1.052 368 K CA 0.997 57.290 56.287 0.009 0.000 0.945 368 K CB -0.016 32.501 32.500 0.027 0.000 0.722 368 K HN 0.725 nan 8.250 nan 0.000 0.443 369 N N 1.101 119.817 118.700 0.027 0.000 2.518 369 N HA 0.110 4.829 4.740 -0.035 0.000 0.254 369 N C -2.345 173.130 175.510 -0.059 0.000 0.979 369 N CA -2.162 50.921 53.050 0.056 0.000 0.930 369 N CB 1.595 40.182 38.487 0.168 0.000 1.152 369 N HN -0.193 nan 8.380 nan 0.000 0.505 370 P HA 0.122 nan 4.420 nan 0.000 0.249 370 P C -0.424 176.670 177.300 -0.343 0.000 1.229 370 P CA 0.151 63.010 63.100 -0.402 0.000 0.788 370 P CB -0.029 31.271 31.700 -0.666 0.000 1.072 371 W N 2.241 123.615 121.300 0.123 0.000 2.215 371 W HA 0.344 4.982 4.660 -0.037 0.000 0.342 371 W C -1.864 174.573 176.519 -0.137 0.000 1.237 371 W CA -2.529 54.863 57.345 0.077 0.000 1.283 371 W CB -0.458 29.011 29.460 0.015 0.000 1.131 371 W HN -0.184 nan 8.180 nan 0.000 0.606 372 P HA 0.107 nan 4.420 nan 0.000 0.276 372 P C -0.954 176.050 177.300 -0.494 0.000 1.244 372 P CA -0.370 62.141 63.100 -0.983 0.000 0.801 372 P CB 0.846 31.529 31.700 -1.695 0.000 1.006 373 N N -0.904 117.584 118.700 -0.355 0.000 2.531 373 N HA 0.187 4.906 4.740 -0.035 0.000 0.290 373 N C 0.884 176.381 175.510 -0.020 0.000 1.257 373 N CA -1.028 51.962 53.050 -0.100 0.000 0.863 373 N CB -0.097 38.432 38.487 0.069 0.000 1.320 373 N HN 0.038 nan 8.380 nan 0.000 0.538 374 V N 0.004 119.914 119.914 -0.007 0.000 2.313 374 V HA -0.309 3.790 4.120 -0.035 0.000 0.253 374 V C 0.876 177.014 176.094 0.074 0.000 1.070 374 V CA 2.401 64.682 62.300 -0.032 0.000 1.057 374 V CB -0.750 30.916 31.823 -0.262 0.000 0.653 374 V HN 0.684 nan 8.190 nan 0.000 0.450 375 D N 0.061 120.532 120.400 0.119 0.000 2.310 375 D HA -0.067 4.552 4.640 -0.035 0.000 0.212 375 D C 2.075 178.486 176.300 0.186 0.000 0.965 375 D CA 1.318 55.430 54.000 0.186 0.000 0.879 375 D CB -0.162 40.776 40.800 0.230 0.000 0.921 375 D HN 0.619 nan 8.370 nan 0.000 0.510 376 A N -0.104 122.806 122.820 0.151 0.000 2.066 376 A HA -0.163 4.136 4.320 -0.035 0.000 0.218 376 A C 1.840 179.573 177.584 0.249 0.000 1.157 376 A CA 1.111 53.251 52.037 0.172 0.000 0.670 376 A CB -0.263 18.715 19.000 -0.037 0.000 0.804 376 A HN 0.217 nan 8.150 nan 0.000 0.453 377 H N -0.953 118.233 119.070 0.193 0.000 2.986 377 H HA 0.129 4.664 4.556 -0.036 0.000 0.267 377 H C 2.093 177.450 175.328 0.048 0.000 1.072 377 H CA 0.961 57.053 56.048 0.074 0.000 1.202 377 H CB 0.491 30.130 29.762 -0.205 0.000 1.535 377 H HN 0.613 nan 8.280 nan 0.000 0.522 378 S N -1.017 114.814 115.700 0.219 0.000 2.362 378 S HA -0.044 4.405 4.470 -0.035 0.000 0.221 378 S C 2.371 177.043 174.600 0.120 0.000 1.032 378 S CA 0.932 59.227 58.200 0.158 0.000 0.973 378 S CB -0.788 62.485 63.200 0.121 0.000 0.849 378 S HN 0.317 nan 8.310 nan 0.000 0.465 379 G N 1.194 110.074 108.800 0.132 0.000 2.450 379 G HA2 -0.118 3.821 3.960 -0.035 0.000 0.220 379 G HA3 -0.118 3.821 3.960 -0.035 0.000 0.220 379 G C 1.440 176.429 174.900 0.149 0.000 1.130 379 G CA 0.873 46.009 45.100 0.061 0.000 0.760 379 G HN 0.442 nan 8.290 nan 0.000 0.557 380 V N 0.772 120.807 119.914 0.203 0.000 2.407 380 V HA -0.102 3.997 4.120 -0.035 0.000 0.248 380 V C 2.889 179.107 176.094 0.206 0.000 1.055 380 V CA 1.487 63.916 62.300 0.215 0.000 1.049 380 V CB -0.199 31.747 31.823 0.205 0.000 0.662 380 V HN 0.406 nan 8.190 nan 0.000 0.455 381 L N -1.149 120.185 121.223 0.186 0.000 2.056 381 L HA -0.145 4.174 4.340 -0.035 0.000 0.207 381 L C 2.362 179.397 176.870 0.274 0.000 1.078 381 L CA 1.338 56.296 54.840 0.197 0.000 0.749 381 L CB -0.662 41.460 42.059 0.104 0.000 0.901 381 L HN 0.273 nan 8.230 nan 0.000 0.433 382 L N -0.129 121.169 121.223 0.125 0.000 2.017 382 L HA -0.232 4.087 4.340 -0.035 0.000 0.208 382 L C 2.904 179.863 176.870 0.148 0.000 1.073 382 L CA 1.378 56.266 54.840 0.080 0.000 0.745 382 L CB -0.811 41.037 42.059 -0.351 0.000 0.894 382 L HN 0.409 nan 8.230 nan 0.000 0.432 383 Q N 0.210 120.117 119.800 0.179 0.000 2.112 383 Q HA -0.313 4.005 4.340 -0.035 0.000 0.206 383 Q C 2.249 178.319 176.000 0.116 0.000 0.987 383 Q CA 2.169 58.088 55.803 0.194 0.000 0.858 383 Q CB -0.682 28.193 28.738 0.229 0.000 0.905 383 Q HN 0.587 nan 8.270 nan 0.000 0.420 384 Y N 0.397 120.688 120.300 -0.015 0.000 2.256 384 Y HA -0.238 4.291 4.550 -0.036 0.000 0.288 384 Y C 1.127 176.840 175.900 -0.311 0.000 1.155 384 Y CA 1.743 59.736 58.100 -0.179 0.000 1.203 384 Y CB -0.375 37.912 38.460 -0.289 0.000 0.980 384 Y HN 0.143 nan 8.280 nan 0.000 0.530 385 Y N -0.353 119.920 120.300 -0.045 0.000 2.466 385 Y HA 0.282 4.810 4.550 -0.036 0.000 0.272 385 Y C 1.858 177.607 175.900 -0.253 0.000 1.169 385 Y CA 0.445 58.421 58.100 -0.207 0.000 1.285 385 Y CB 0.260 38.615 38.460 -0.175 0.000 1.078 385 Y HN 0.233 nan 8.280 nan 0.000 0.523 386 G N 0.050 108.811 108.800 -0.065 0.000 2.179 386 G HA2 -0.293 3.645 3.960 -0.035 0.000 0.220 386 G HA3 -0.293 3.645 3.960 -0.035 0.000 0.220 386 G C 0.426 175.380 174.900 0.090 0.000 0.990 386 G CA -0.055 45.052 45.100 0.012 0.000 0.646 386 G HN 0.282 nan 8.290 nan 0.000 0.517 387 M N 3.371 122.979 119.600 0.014 0.000 2.725 387 M HA 0.398 4.857 4.480 -0.035 0.000 0.322 387 M C 1.616 178.059 176.300 0.239 0.000 1.393 387 M CA 0.777 56.139 55.300 0.103 0.000 1.452 387 M CB 0.013 32.555 32.600 -0.097 0.000 1.242 387 M HN 0.304 nan 8.290 nan 0.000 0.487 388 T N -0.942 113.697 114.554 0.142 0.000 3.086 388 T HA 0.189 4.517 4.350 -0.035 0.000 0.250 388 T C 0.161 174.836 174.700 -0.042 0.000 1.074 388 T CA -0.092 62.066 62.100 0.096 0.000 0.988 388 T CB -0.224 68.656 68.868 0.021 0.000 0.988 388 T HN 0.596 nan 8.240 nan 0.000 0.530 389 E N 3.256 123.387 120.200 -0.116 0.000 1.791 389 E HA 0.170 4.499 4.350 -0.035 0.000 0.263 389 E C 1.644 177.991 176.600 -0.422 0.000 1.213 389 E CA -0.290 55.895 56.400 -0.358 0.000 0.991 389 E CB 0.347 29.513 29.700 -0.891 0.000 1.068 389 E HN 0.505 nan 8.360 nan 0.000 0.417 390 M N 0.748 119.997 119.600 -0.585 0.000 2.279 390 M HA -0.181 4.277 4.480 -0.035 0.000 0.264 390 M C 0.478 176.477 176.300 -0.502 0.000 1.062 390 M CA 1.745 56.440 55.300 -1.009 0.000 1.099 390 M CB -0.348 31.913 32.600 -0.565 0.000 1.394 390 M HN 0.300 nan 8.290 nan 0.000 0.426 391 N N -0.522 118.063 118.700 -0.192 0.000 2.550 391 N HA -0.110 4.609 4.740 -0.035 0.000 0.186 391 N C 1.194 176.713 175.510 0.015 0.000 1.110 391 N CA 0.632 53.650 53.050 -0.054 0.000 0.912 391 N CB -0.064 38.360 38.487 -0.105 0.000 0.968 391 N HN 0.439 nan 8.380 nan 0.000 0.448 392 Y N -0.095 120.200 120.300 -0.009 0.000 2.497 392 Y HA 0.026 4.559 4.550 -0.029 0.000 0.265 392 Y C 1.288 177.391 175.900 0.337 0.000 1.111 392 Y CA 0.234 58.456 58.100 0.204 0.000 1.288 392 Y CB 0.048 38.728 38.460 0.367 0.000 1.082 392 Y HN 0.012 nan 8.280 nan 0.000 0.536 393 Y N 0.228 120.644 120.300 0.193 0.000 2.193 393 Y HA -0.268 4.259 4.550 -0.038 0.000 0.285 393 Y C 2.520 178.480 175.900 0.099 0.000 1.166 393 Y CA 1.506 59.691 58.100 0.141 0.000 1.181 393 Y CB -1.607 36.966 38.460 0.189 0.000 0.976 393 Y HN 0.089 nan 8.280 nan 0.000 0.520 394 T N -0.391 114.328 114.554 0.275 0.000 2.881 394 T HA -0.113 4.216 4.350 -0.035 0.000 0.270 394 T C 2.283 177.047 174.700 0.106 0.000 1.068 394 T CA 1.129 63.357 62.100 0.213 0.000 1.131 394 T CB -0.637 68.321 68.868 0.149 0.000 0.871 394 T HN 0.136 nan 8.240 nan 0.000 0.479 395 V N 1.676 121.547 119.914 -0.070 0.000 2.332 395 V HA -0.159 3.940 4.120 -0.035 0.000 0.248 395 V C 2.476 178.548 176.094 -0.036 0.000 1.055 395 V CA 1.505 63.702 62.300 -0.172 0.000 1.038 395 V CB -0.688 30.756 31.823 -0.633 0.000 0.651 395 V HN 0.481 nan 8.190 nan 0.000 0.450 396 L N -1.457 119.737 121.223 -0.048 0.000 2.042 396 L HA -0.208 4.110 4.340 -0.035 0.000 0.210 396 L C 2.435 179.440 176.870 0.225 0.000 1.076 396 L CA 1.719 56.567 54.840 0.013 0.000 0.749 396 L CB -0.711 41.144 42.059 -0.341 0.000 0.893 396 L HN 0.310 nan 8.230 nan 0.000 0.432 397 F N 1.240 121.259 119.950 0.114 0.000 2.102 397 F HA -0.126 4.389 4.527 -0.019 0.000 0.298 397 F C 2.298 178.180 175.800 0.137 0.000 1.105 397 F CA 1.283 59.353 58.000 0.117 0.000 1.239 397 F CB -0.998 38.040 39.000 0.063 0.000 0.991 397 F HN -0.013 nan 8.300 nan 0.000 0.474 398 G N -0.270 108.726 108.800 0.328 0.000 2.440 398 G HA2 -0.219 3.719 3.960 -0.035 0.000 0.218 398 G HA3 -0.219 3.719 3.960 -0.035 0.000 0.218 398 G C 1.900 177.032 174.900 0.387 0.000 1.154 398 G CA 1.252 46.498 45.100 0.244 0.000 0.767 398 G HN 0.319 nan 8.290 nan 0.000 0.552 399 V N 0.695 120.775 119.914 0.276 0.000 2.287 399 V HA -0.202 3.897 4.120 -0.035 0.000 0.248 399 V C 3.031 179.299 176.094 0.291 0.000 1.053 399 V CA 2.296 64.715 62.300 0.198 0.000 1.027 399 V CB -0.509 31.310 31.823 -0.006 0.000 0.646 399 V HN 0.484 nan 8.190 nan 0.000 0.447 400 S N -0.260 115.647 115.700 0.346 0.000 2.356 400 S HA -0.266 4.183 4.470 -0.035 0.000 0.223 400 S C 2.185 177.005 174.600 0.368 0.000 1.032 400 S CA 1.924 60.351 58.200 0.378 0.000 1.005 400 S CB -0.331 63.101 63.200 0.386 0.000 0.867 400 S HN 0.470 nan 8.310 nan 0.000 0.449 401 R N 1.520 122.289 120.500 0.447 0.000 2.200 401 R HA 0.128 4.447 4.340 -0.035 0.000 0.234 401 R C 2.071 178.614 176.300 0.405 0.000 1.127 401 R CA 1.482 57.851 56.100 0.447 0.000 0.989 401 R CB -1.143 29.423 30.300 0.442 0.000 0.869 401 R HN 0.429 nan 8.270 nan 0.000 0.459 402 A N 0.497 123.519 122.820 0.336 0.000 1.948 402 A HA -0.160 4.139 4.320 -0.035 0.000 0.220 402 A C 2.143 179.736 177.584 0.015 0.000 1.177 402 A CA 1.626 53.654 52.037 -0.015 0.000 0.636 402 A CB -0.602 18.139 19.000 -0.433 0.000 0.815 402 A HN 0.369 nan 8.150 nan 0.000 0.449 403 L N -0.970 120.303 121.223 0.084 0.000 2.012 403 L HA -0.176 4.142 4.340 -0.035 0.000 0.210 403 L C 2.851 179.893 176.870 0.286 0.000 1.073 403 L CA 1.433 56.377 54.840 0.174 0.000 0.748 403 L CB -0.986 41.184 42.059 0.185 0.000 0.891 403 L HN 0.496 nan 8.230 nan 0.000 0.431 404 G N -0.169 108.801 108.800 0.283 0.000 2.394 404 G HA2 -0.165 3.774 3.960 -0.035 0.000 0.214 404 G HA3 -0.165 3.774 3.960 -0.035 0.000 0.214 404 G C 1.645 176.746 174.900 0.336 0.000 1.176 404 G CA 0.940 46.228 45.100 0.315 0.000 0.786 404 G HN 0.324 nan 8.290 nan 0.000 0.533 405 V N -0.660 119.470 119.914 0.361 0.000 2.548 405 V HA 0.076 4.175 4.120 -0.035 0.000 0.249 405 V C 2.596 178.846 176.094 0.261 0.000 1.055 405 V CA 1.340 63.867 62.300 0.378 0.000 1.065 405 V CB -0.440 31.629 31.823 0.411 0.000 0.681 405 V HN 0.292 nan 8.190 nan 0.000 0.462 406 L N 0.518 121.854 121.223 0.187 0.000 2.240 406 L HA 0.150 4.469 4.340 -0.035 0.000 0.211 406 L C 2.980 179.945 176.870 0.160 0.000 1.106 406 L CA 1.128 56.039 54.840 0.118 0.000 0.793 406 L CB -0.781 41.272 42.059 -0.010 0.000 0.927 406 L HN 0.402 nan 8.230 nan 0.000 0.446 407 A N 0.027 122.962 122.820 0.192 0.000 1.898 407 A HA -0.270 4.029 4.320 -0.035 0.000 0.216 407 A C 2.231 179.890 177.584 0.125 0.000 1.181 407 A CA 1.844 53.938 52.037 0.095 0.000 0.620 407 A CB -0.461 18.515 19.000 -0.040 0.000 0.819 407 A HN 0.387 nan 8.150 nan 0.000 0.442 408 Q N -0.569 119.274 119.800 0.071 0.000 2.079 408 Q HA -0.124 4.195 4.340 -0.035 0.000 0.200 408 Q C 1.813 177.877 176.000 0.107 0.000 0.974 408 Q CA 1.691 57.487 55.803 -0.013 0.000 0.840 408 Q CB -0.571 27.913 28.738 -0.423 0.000 0.898 408 Q HN 0.458 nan 8.270 nan 0.000 0.430 409 L N 0.045 121.344 121.223 0.126 0.000 2.043 409 L HA -0.164 4.155 4.340 -0.035 0.000 0.212 409 L C 2.053 178.953 176.870 0.050 0.000 1.075 409 L CA 1.752 56.651 54.840 0.099 0.000 0.752 409 L CB -0.536 41.572 42.059 0.082 0.000 0.891 409 L HN 0.414 nan 8.230 nan 0.000 0.432 410 I N -2.183 118.415 120.570 0.047 0.000 2.179 410 I HA -0.340 3.808 4.170 -0.035 0.000 0.242 410 I C 2.179 178.223 176.117 -0.123 0.000 1.088 410 I CA 1.834 63.130 61.300 -0.006 0.000 1.357 410 I CB -0.448 37.527 38.000 -0.042 0.000 1.051 410 I HN 0.341 nan 8.210 nan 0.000 0.409 411 W N 0.802 122.035 121.300 -0.112 0.000 2.363 411 W HA -0.195 4.441 4.660 -0.040 0.000 0.296 411 W C 2.919 179.225 176.519 -0.355 0.000 1.212 411 W CA 1.250 58.458 57.345 -0.229 0.000 1.260 411 W CB -0.499 28.817 29.460 -0.240 0.000 1.131 411 W HN -0.012 nan 8.180 nan 0.000 0.530 412 S N 0.063 115.710 115.700 -0.088 0.000 2.359 412 S HA -0.195 4.254 4.470 -0.035 0.000 0.224 412 S C 1.833 176.288 174.600 -0.241 0.000 1.035 412 S CA 1.186 59.186 58.200 -0.334 0.000 1.018 412 S CB -0.327 62.886 63.200 0.021 0.000 0.876 412 S HN 0.182 nan 8.310 nan 0.000 0.448 413 R N 1.379 121.857 120.500 -0.036 0.000 2.090 413 R HA 0.194 4.513 4.340 -0.035 0.000 0.228 413 R C 2.507 178.881 176.300 0.123 0.000 1.110 413 R CA 1.129 57.294 56.100 0.108 0.000 0.973 413 R CB -1.239 29.170 30.300 0.182 0.000 0.869 413 R HN 0.449 nan 8.270 nan 0.000 0.440 414 A N 1.290 124.119 122.820 0.015 0.000 1.908 414 A HA -0.098 4.201 4.320 -0.035 0.000 0.218 414 A C 2.163 179.713 177.584 -0.058 0.000 1.181 414 A CA 1.178 53.156 52.037 -0.100 0.000 0.627 414 A CB -0.531 18.129 19.000 -0.567 0.000 0.818 414 A HN 0.220 nan 8.150 nan 0.000 0.445 415 L N -0.983 120.172 121.223 -0.113 0.000 2.599 415 L HA 0.180 4.499 4.340 -0.035 0.000 0.230 415 L C 1.563 178.444 176.870 0.017 0.000 1.141 415 L CA 0.416 55.202 54.840 -0.090 0.000 0.877 415 L CB -0.458 41.453 42.059 -0.246 0.000 1.009 415 L HN 0.581 nan 8.230 nan 0.000 0.447 416 G N -0.219 108.607 108.800 0.043 0.000 2.176 416 G HA2 -0.286 3.653 3.960 -0.035 0.000 0.252 416 G HA3 -0.286 3.653 3.960 -0.035 0.000 0.252 416 G C 0.101 175.182 174.900 0.302 0.000 1.024 416 G CA -0.490 44.711 45.100 0.167 0.000 0.755 416 G HN 0.090 nan 8.290 nan 0.000 0.507 417 F N 1.242 121.271 119.950 0.133 0.000 2.608 417 F HA 0.297 4.799 4.527 -0.042 0.000 0.380 417 F C -0.272 175.584 175.800 0.092 0.000 1.083 417 F CA -1.822 56.244 58.000 0.110 0.000 1.266 417 F CB 0.021 39.084 39.000 0.104 0.000 1.076 417 F HN 0.106 nan 8.300 nan 0.000 0.574 418 P HA 0.215 nan 4.420 nan 0.000 0.282 418 P C -0.631 176.743 177.300 0.124 0.000 1.287 418 P CA -0.749 62.453 63.100 0.169 0.000 0.792 418 P CB 0.930 32.705 31.700 0.124 0.000 1.163 419 L N 0.325 121.607 121.223 0.099 0.000 2.615 419 L HA -0.043 4.276 4.340 -0.035 0.000 0.284 419 L C 0.609 177.519 176.870 0.067 0.000 1.237 419 L CA 0.639 55.521 54.840 0.071 0.000 0.905 419 L CB -0.676 41.421 42.059 0.063 0.000 1.149 419 L HN 0.386 nan 8.230 nan 0.000 0.499 420 E N 5.531 125.772 120.200 0.069 0.000 2.180 420 E HA 0.229 4.558 4.350 -0.035 0.000 0.283 420 E C -0.635 176.009 176.600 0.073 0.000 1.061 420 E CA -0.525 55.931 56.400 0.094 0.000 0.861 420 E CB 0.389 30.184 29.700 0.158 0.000 1.056 420 E HN 0.409 nan 8.360 nan 0.000 0.407 421 R N 5.514 126.050 120.500 0.060 0.000 3.107 421 R HA 0.256 4.575 4.340 -0.035 0.000 0.251 421 R C -2.663 173.657 176.300 0.034 0.000 1.818 421 R CA -1.347 54.779 56.100 0.043 0.000 1.228 421 R CB 0.452 30.773 30.300 0.036 0.000 1.459 421 R HN 0.581 nan 8.270 nan 0.000 0.520 422 P HA 0.387 nan 4.420 nan 0.000 0.279 422 P C -0.790 176.515 177.300 0.009 0.000 1.276 422 P CA -0.697 62.416 63.100 0.021 0.000 0.801 422 P CB 1.043 32.758 31.700 0.025 0.000 1.127 423 K N 0.443 120.842 120.400 -0.000 0.000 2.172 423 K HA 0.431 4.729 4.320 -0.035 0.000 0.276 423 K C -0.035 176.554 176.600 -0.018 0.000 1.013 423 K CA -0.323 55.960 56.287 -0.007 0.000 0.913 423 K CB 0.413 32.907 32.500 -0.009 0.000 1.055 423 K HN 0.605 nan 8.250 nan 0.000 0.461 424 S N 3.053 118.740 115.700 -0.021 0.000 2.747 424 S HA 0.775 5.224 4.470 -0.035 0.000 0.300 424 S C -0.469 174.106 174.600 -0.041 0.000 1.121 424 S CA -0.904 57.274 58.200 -0.036 0.000 0.995 424 S CB 1.175 64.354 63.200 -0.034 0.000 1.113 424 S HN 0.598 nan 8.310 nan 0.000 0.547 425 M N 1.670 121.233 119.600 -0.061 0.000 2.531 425 M HA 0.507 4.966 4.480 -0.035 0.000 0.286 425 M C -0.679 175.582 176.300 -0.064 0.000 1.232 425 M CA -0.160 55.105 55.300 -0.058 0.000 0.877 425 M CB 2.549 35.104 32.600 -0.076 0.000 1.726 425 M HN 1.011 nan 8.290 nan 0.000 0.463 426 S N 0.366 116.045 115.700 -0.036 0.000 2.646 426 S HA 0.431 4.880 4.470 -0.035 0.000 0.276 426 S C 0.598 175.197 174.600 -0.003 0.000 1.222 426 S CA -0.305 57.884 58.200 -0.019 0.000 1.014 426 S CB 1.240 64.439 63.200 -0.001 0.000 0.991 426 S HN 0.769 nan 8.310 nan 0.000 0.533 427 T N 1.926 116.504 114.554 0.041 0.000 2.720 427 T HA -0.115 4.214 4.350 -0.035 0.000 0.268 427 T C 2.142 176.888 174.700 0.076 0.000 1.037 427 T CA 1.880 64.048 62.100 0.112 0.000 1.144 427 T CB -0.930 68.038 68.868 0.167 0.000 0.864 427 T HN 0.836 nan 8.240 nan 0.000 0.444 428 A N 1.245 124.093 122.820 0.048 0.000 1.877 428 A HA 0.087 4.386 4.320 -0.035 0.000 0.216 428 A C 2.635 180.235 177.584 0.026 0.000 1.186 428 A CA 1.956 54.014 52.037 0.034 0.000 0.620 428 A CB -1.373 17.642 19.000 0.024 0.000 0.822 428 A HN 0.520 nan 8.150 nan 0.000 0.443 429 G N -0.445 108.365 108.800 0.017 0.000 2.418 429 G HA2 -0.138 3.801 3.960 -0.035 0.000 0.217 429 G HA3 -0.138 3.801 3.960 -0.035 0.000 0.217 429 G C 1.472 176.379 174.900 0.012 0.000 1.158 429 G CA 1.190 46.295 45.100 0.010 0.000 0.771 429 G HN 0.418 nan 8.290 nan 0.000 0.545 430 L N 0.674 121.907 121.223 0.015 0.000 2.046 430 L HA 0.039 4.357 4.340 -0.035 0.000 0.208 430 L C 2.683 179.577 176.870 0.040 0.000 1.077 430 L CA 1.871 56.724 54.840 0.023 0.000 0.747 430 L CB -0.623 41.452 42.059 0.026 0.000 0.896 430 L HN 0.353 nan 8.230 nan 0.000 0.432 431 E N -0.586 119.644 120.200 0.050 0.000 2.058 431 E HA -0.318 4.011 4.350 -0.035 0.000 0.194 431 E C 2.085 178.702 176.600 0.028 0.000 0.997 431 E CA 1.584 58.010 56.400 0.044 0.000 0.801 431 E CB -0.137 29.588 29.700 0.042 0.000 0.746 431 E HN 0.485 nan 8.360 nan 0.000 0.450 432 K N 1.186 121.600 120.400 0.023 0.000 2.032 432 K HA -0.209 4.090 4.320 -0.035 0.000 0.209 432 K C 2.097 178.705 176.600 0.014 0.000 1.048 432 K CA 1.220 57.516 56.287 0.016 0.000 0.927 432 K CB -0.403 32.104 32.500 0.012 0.000 0.712 432 K HN 0.037 nan 8.250 nan 0.000 0.441 433 L N 0.908 122.139 121.223 0.014 0.000 2.137 433 L HA -0.195 4.124 4.340 -0.035 0.000 0.213 433 L C 1.603 178.480 176.870 0.013 0.000 1.085 433 L CA 1.980 56.827 54.840 0.011 0.000 0.760 433 L CB -0.328 41.736 42.059 0.009 0.000 0.893 433 L HN 0.389 nan 8.230 nan 0.000 0.434 434 S N -2.322 113.388 115.700 0.018 0.000 2.620 434 S HA 0.559 5.008 4.470 -0.035 0.000 0.234 434 S C 1.268 175.877 174.600 0.015 0.000 1.064 434 S CA 0.326 58.537 58.200 0.018 0.000 0.920 434 S CB 0.800 64.015 63.200 0.025 0.000 0.826 434 S HN 0.591 nan 8.310 nan 0.000 0.557 435 A N -0.328 122.502 122.820 0.016 0.000 2.489 435 A HA 0.461 4.759 4.320 -0.035 0.000 0.217 435 A C 0.782 178.375 177.584 0.015 0.000 2.790 435 A CA 0.522 52.567 52.037 0.013 0.000 1.540 435 A CB -1.025 17.981 19.000 0.011 0.000 0.407 435 A HN 1.789 nan 8.150 nan 0.000 0.522 436 G N -1.567 107.244 108.800 0.019 0.000 2.619 436 G HA2 0.569 4.508 3.960 -0.035 0.000 0.686 436 G HA3 0.569 4.508 3.960 -0.035 0.000 0.686 436 G C 0.295 175.203 174.900 0.013 0.000 1.256 436 G CA 0.470 45.582 45.100 0.020 0.000 0.826 436 G HN 2.260 nan 8.290 nan 0.000 0.619 437 G N 0.000 108.806 108.800 0.010 0.000 5.446 437 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 437 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 437 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925