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 1dtg_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDNY ELLcLDNTRK PVDEYKDcHL AQVPSETVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTcPE A 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.602 176.600 0.003 0.000 0.988 4 K CA 0.000 56.291 56.287 0.008 0.000 0.838 4 K CB 0.000 32.507 32.500 0.011 0.000 1.064 5 T N 0.964 115.520 114.554 0.003 0.000 2.807 5 T HA 0.381 4.731 4.350 -0.001 0.000 0.279 5 T C -0.147 174.563 174.700 0.017 0.000 0.993 5 T CA -0.625 61.475 62.100 0.000 0.000 0.970 5 T CB 2.036 70.898 68.868 -0.009 0.000 0.950 5 T HN 0.037 nan 8.240 nan 0.000 0.441 6 V N 4.181 124.117 119.914 0.036 0.000 2.394 6 V HA 0.404 4.523 4.120 -0.001 0.000 0.282 6 V C 0.399 176.540 176.094 0.079 0.000 1.031 6 V CA -0.874 61.468 62.300 0.070 0.000 0.881 6 V CB 1.096 33.010 31.823 0.152 0.000 0.982 6 V HN 0.714 nan 8.190 nan 0.000 0.451 7 R N 4.439 124.957 120.500 0.031 0.000 2.235 7 R HA 0.198 4.538 4.340 -0.001 0.000 0.338 7 R C -0.530 175.779 176.300 0.014 0.000 1.087 7 R CA -0.279 55.839 56.100 0.030 0.000 0.948 7 R CB 0.721 31.014 30.300 -0.012 0.000 1.099 7 R HN 0.705 nan 8.270 nan 0.000 0.483 8 W N 4.126 125.436 121.300 0.018 0.000 2.272 8 W HA 0.161 4.820 4.660 -0.001 0.000 0.318 8 W C -0.413 176.119 176.519 0.023 0.000 1.255 8 W CA -0.919 56.453 57.345 0.046 0.000 1.200 8 W CB 1.388 30.912 29.460 0.106 0.000 1.170 8 W HN 0.420 nan 8.180 nan 0.000 0.549 9 c N 6.348 124.843 118.600 -0.176 0.000 2.225 9 c HA 0.679 5.249 4.570 -0.001 0.000 0.328 9 c C 0.409 174.616 174.090 0.195 0.000 1.187 9 c CA -0.350 55.982 56.329 0.004 0.000 1.665 9 c CB -1.299 41.149 42.510 -0.104 0.000 2.253 9 c HN 0.551 nan 8.230 nan 0.000 0.497 10 A N 5.265 128.197 122.820 0.186 0.000 2.301 10 A HA 0.639 4.958 4.320 -0.001 0.000 0.312 10 A C -0.371 177.248 177.584 0.058 0.000 1.182 10 A CA -0.302 51.823 52.037 0.147 0.000 0.826 10 A CB 0.695 19.761 19.000 0.111 0.000 1.134 10 A HN 0.775 nan 8.150 nan 0.000 0.501 11 V N 3.213 123.150 119.914 0.037 0.000 2.320 11 V HA 0.474 4.593 4.120 -0.001 0.000 0.265 11 V C 0.761 176.804 176.094 -0.084 0.000 1.048 11 V CA 0.909 63.197 62.300 -0.019 0.000 0.865 11 V CB -0.699 31.121 31.823 -0.005 0.000 1.043 11 V HN 1.345 nan 8.190 nan 0.000 0.474 12 S N 3.483 119.127 115.700 -0.093 0.000 3.795 12 S HA -0.173 4.297 4.470 -0.001 0.000 0.639 12 S C 1.444 175.959 174.600 -0.142 0.000 2.014 12 S CA 0.602 58.717 58.200 -0.140 0.000 2.183 12 S CB -0.235 62.835 63.200 -0.217 0.000 0.328 12 S HN 0.886 nan 8.310 nan 0.000 1.794 13 E N 0.761 120.839 120.200 -0.203 0.000 2.033 13 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 13 E C 1.749 178.294 176.600 -0.092 0.000 1.011 13 E CA 2.543 58.846 56.400 -0.163 0.000 0.815 13 E CB -0.960 28.639 29.700 -0.168 0.000 0.755 13 E HN 0.876 nan 8.360 nan 0.000 0.451 14 H N 0.740 119.782 119.070 -0.047 0.000 2.319 14 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 14 H C 2.253 177.550 175.328 -0.051 0.000 1.092 14 H CA 1.189 57.212 56.048 -0.041 0.000 1.302 14 H CB 0.013 29.785 29.762 0.016 0.000 1.373 14 H HN 0.239 nan 8.280 nan 0.000 0.497 15 E N 0.777 121.018 120.200 0.068 0.000 2.077 15 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 15 E C 2.600 179.210 176.600 0.018 0.000 0.989 15 E CA 0.656 57.078 56.400 0.037 0.000 0.800 15 E CB -0.130 29.587 29.700 0.028 0.000 0.746 15 E HN 0.499 nan 8.360 nan 0.000 0.452 16 A N 1.101 123.918 122.820 -0.004 0.000 1.892 16 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 16 A C 2.427 179.995 177.584 -0.027 0.000 1.188 16 A CA 2.219 54.252 52.037 -0.007 0.000 0.631 16 A CB -1.020 17.962 19.000 -0.029 0.000 0.822 16 A HN 0.213 nan 8.150 nan 0.000 0.447 17 T N -0.487 114.019 114.554 -0.080 0.000 2.708 17 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 17 T C 1.978 176.604 174.700 -0.124 0.000 1.037 17 T CA 1.671 63.666 62.100 -0.175 0.000 1.146 17 T CB -0.190 68.432 68.868 -0.410 0.000 0.865 17 T HN 0.605 nan 8.240 nan 0.000 0.435 18 K N 0.203 120.569 120.400 -0.057 0.000 2.097 18 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 18 K C 2.651 179.338 176.600 0.144 0.000 1.049 18 K CA 1.120 57.461 56.287 0.090 0.000 0.933 18 K CB -0.500 32.056 32.500 0.092 0.000 0.717 18 K HN 0.366 nan 8.250 nan 0.000 0.442 19 c N 1.414 120.071 118.600 0.095 0.000 2.429 19 c HA -0.086 4.484 4.570 -0.001 0.000 0.277 19 c C 2.567 176.719 174.090 0.102 0.000 1.262 19 c CA 1.121 57.540 56.329 0.150 0.000 1.733 19 c CB -0.713 41.872 42.510 0.124 0.000 2.010 19 c HN 0.549 nan 8.230 nan 0.000 0.483 20 Q N -0.258 119.564 119.800 0.036 0.000 2.050 20 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 20 Q C 2.547 178.524 176.000 -0.039 0.000 0.980 20 Q CA 1.972 57.765 55.803 -0.017 0.000 0.840 20 Q CB -0.346 28.375 28.738 -0.029 0.000 0.898 20 Q HN 0.708 nan 8.270 nan 0.000 0.424 21 S N -0.195 115.519 115.700 0.022 0.000 2.402 21 S HA -0.126 4.344 4.470 -0.001 0.000 0.229 21 S C 1.530 176.001 174.600 -0.217 0.000 1.021 21 S CA 0.613 58.828 58.200 0.025 0.000 0.974 21 S CB -0.227 63.130 63.200 0.261 0.000 0.800 21 S HN 0.408 nan 8.310 nan 0.000 0.484 22 F N 3.132 122.868 119.950 -0.357 0.000 2.134 22 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 22 F C 2.291 177.854 175.800 -0.395 0.000 1.097 22 F CA 1.715 59.395 58.000 -0.533 0.000 1.264 22 F CB -0.918 38.007 39.000 -0.124 0.000 1.001 22 F HN 0.168 nan 8.300 nan 0.000 0.479 23 R N 0.339 120.649 120.500 -0.317 0.000 2.070 23 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 23 R C 1.910 178.031 176.300 -0.299 0.000 1.137 23 R CA 2.082 57.967 56.100 -0.359 0.000 0.945 23 R CB -0.626 29.545 30.300 -0.214 0.000 0.845 23 R HN 0.205 nan 8.270 nan 0.000 0.430 24 D N -0.254 119.979 120.400 -0.279 0.000 2.117 24 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 24 D C 1.864 177.926 176.300 -0.397 0.000 0.987 24 D CA 1.496 55.308 54.000 -0.313 0.000 0.829 24 D CB -0.457 40.148 40.800 -0.325 0.000 0.961 24 D HN 0.506 nan 8.370 nan 0.000 0.460 25 H N -0.590 118.223 119.070 -0.428 0.000 2.428 25 H HA 0.082 4.637 4.556 -0.001 0.000 0.296 25 H C 2.051 177.251 175.328 -0.213 0.000 1.062 25 H CA 0.669 56.443 56.048 -0.456 0.000 1.350 25 H CB 0.153 29.272 29.762 -1.072 0.000 1.403 25 H HN -0.013 nan 8.280 nan 0.000 0.533 26 M N 0.314 119.829 119.600 -0.141 0.000 2.175 26 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 26 M C 1.814 178.093 176.300 -0.036 0.000 1.063 26 M CA 1.146 56.450 55.300 0.007 0.000 1.119 26 M CB -0.285 32.223 32.600 -0.153 0.000 1.377 26 M HN 0.127 nan 8.290 nan 0.000 0.415 27 K N 0.509 120.845 120.400 -0.106 0.000 2.211 27 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 27 K C 1.922 178.482 176.600 -0.065 0.000 1.047 27 K CA 1.686 57.916 56.287 -0.094 0.000 0.935 27 K CB -0.528 31.901 32.500 -0.119 0.000 0.728 27 K HN 0.481 nan 8.250 nan 0.000 0.452 28 S N -0.274 115.399 115.700 -0.044 0.000 2.558 28 S HA -0.019 4.450 4.470 -0.001 0.000 0.217 28 S C 1.706 176.288 174.600 -0.030 0.000 0.975 28 S CA 0.554 58.742 58.200 -0.021 0.000 0.912 28 S CB -0.040 63.165 63.200 0.008 0.000 0.776 28 S HN 0.098 nan 8.310 nan 0.000 0.526 29 V N -2.495 117.383 119.914 -0.059 0.000 3.548 29 V HA 0.541 4.661 4.120 -0.001 0.000 0.279 29 V C 0.032 175.989 176.094 -0.229 0.000 1.446 29 V CA -0.549 61.601 62.300 -0.250 0.000 1.023 29 V CB -0.172 31.294 31.823 -0.596 0.000 0.820 29 V HN 0.310 nan 8.190 nan 0.000 0.438 30 I N 3.831 124.341 120.570 -0.099 0.000 2.377 30 I HA 0.525 4.694 4.170 -0.001 0.000 0.293 30 I C -2.275 173.818 176.117 -0.039 0.000 0.987 30 I CA -2.282 58.988 61.300 -0.050 0.000 1.185 30 I CB 1.196 39.183 38.000 -0.022 0.000 1.341 30 I HN 0.134 nan 8.210 nan 0.000 0.455 31 P HA 0.055 nan 4.420 nan 0.000 0.267 31 P C 0.820 178.110 177.300 -0.018 0.000 1.200 31 P CA -0.055 63.034 63.100 -0.017 0.000 0.772 31 P CB 0.455 32.152 31.700 -0.005 0.000 0.855 32 S N 0.597 116.286 115.700 -0.019 0.000 2.440 32 S HA -0.204 4.266 4.470 -0.001 0.000 0.240 32 S C 1.024 175.615 174.600 -0.015 0.000 1.014 32 S CA 1.432 59.620 58.200 -0.021 0.000 0.980 32 S CB -0.823 62.365 63.200 -0.020 0.000 0.775 32 S HN 0.673 nan 8.310 nan 0.000 0.499 33 D N 1.132 121.527 120.400 -0.008 0.000 2.342 33 D HA 0.266 4.906 4.640 -0.001 0.000 0.221 33 D C 0.721 177.021 176.300 0.001 0.000 1.101 33 D CA -0.009 53.989 54.000 -0.003 0.000 0.837 33 D CB -0.418 40.383 40.800 0.002 0.000 0.938 33 D HN 0.403 nan 8.370 nan 0.000 0.508 34 G N 0.402 109.200 108.800 -0.003 0.000 2.531 34 G HA2 0.508 4.467 3.960 -0.001 0.000 0.313 34 G HA3 0.508 4.467 3.960 -0.001 0.000 0.313 34 G C -2.705 172.192 174.900 -0.005 0.000 1.238 34 G CA -1.517 43.584 45.100 0.001 0.000 0.994 34 G HN -0.056 nan 8.290 nan 0.000 0.493 35 P HA 0.186 nan 4.420 nan 0.000 0.267 35 P C -0.237 177.043 177.300 -0.034 0.000 1.200 35 P CA 0.018 63.116 63.100 -0.004 0.000 0.772 35 P CB 1.050 32.756 31.700 0.010 0.000 0.855 36 S N 0.258 115.931 115.700 -0.044 0.000 2.667 36 S HA 0.670 5.140 4.470 -0.001 0.000 0.292 36 S C -0.843 173.695 174.600 -0.105 0.000 1.126 36 S CA -0.855 57.292 58.200 -0.088 0.000 0.881 36 S CB 1.045 64.202 63.200 -0.072 0.000 1.132 36 S HN 0.099 nan 8.310 nan 0.000 0.492 37 V N 1.073 120.880 119.914 -0.178 0.000 2.384 37 V HA 0.781 4.900 4.120 -0.001 0.000 0.287 37 V C 0.126 176.166 176.094 -0.090 0.000 1.020 37 V CA -0.467 61.728 62.300 -0.176 0.000 0.850 37 V CB 0.897 32.436 31.823 -0.472 0.000 0.987 37 V HN 1.185 nan 8.190 nan 0.000 0.436 38 A N 4.037 126.852 122.820 -0.007 0.000 2.318 38 A HA 0.664 4.984 4.320 -0.001 0.000 0.324 38 A C -0.425 177.193 177.584 0.057 0.000 1.170 38 A CA -0.363 51.677 52.037 0.005 0.000 0.810 38 A CB 0.941 19.944 19.000 0.005 0.000 1.198 38 A HN 0.830 nan 8.150 nan 0.000 0.484 39 c N 2.460 121.086 118.600 0.043 0.000 2.273 39 c HA 0.595 5.164 4.570 -0.001 0.000 0.328 39 c C 0.169 174.290 174.090 0.051 0.000 1.275 39 c CA -0.496 55.880 56.329 0.079 0.000 1.704 39 c CB -0.023 42.521 42.510 0.057 0.000 2.326 39 c HN 0.588 nan 8.230 nan 0.000 0.517 40 V N 4.379 124.332 119.914 0.064 0.000 2.409 40 V HA 0.420 4.539 4.120 -0.001 0.000 0.291 40 V C 0.013 176.125 176.094 0.030 0.000 1.020 40 V CA -0.585 61.731 62.300 0.026 0.000 0.848 40 V CB 1.512 33.339 31.823 0.006 0.000 0.990 40 V HN 0.813 nan 8.190 nan 0.000 0.430 41 K N 4.835 125.240 120.400 0.008 0.000 2.183 41 K HA 0.592 4.911 4.320 -0.001 0.000 0.274 41 K C -0.669 175.919 176.600 -0.020 0.000 1.009 41 K CA -0.658 55.627 56.287 -0.002 0.000 0.888 41 K CB 0.889 33.379 32.500 -0.016 0.000 1.078 41 K HN 0.491 nan 8.250 nan 0.000 0.459 42 K N 1.654 122.039 120.400 -0.026 0.000 2.433 42 K HA 0.392 4.711 4.320 -0.001 0.000 0.252 42 K C 0.017 176.584 176.600 -0.056 0.000 1.015 42 K CA -0.591 55.672 56.287 -0.041 0.000 0.860 42 K CB 1.753 34.228 32.500 -0.041 0.000 1.359 42 K HN 0.629 nan 8.250 nan 0.000 0.452 43 A N 0.173 122.953 122.820 -0.067 0.000 2.123 43 A HA 0.053 4.372 4.320 -0.001 0.000 0.214 43 A C 0.456 177.990 177.584 -0.083 0.000 1.152 43 A CA 1.279 53.268 52.037 -0.079 0.000 0.728 43 A CB -0.101 18.855 19.000 -0.074 0.000 0.814 43 A HN 0.652 nan 8.150 nan 0.000 0.464 44 S N -3.064 112.590 115.700 -0.077 0.000 2.611 44 S HA 0.390 4.859 4.470 -0.001 0.000 0.268 44 S C 0.467 175.037 174.600 -0.050 0.000 1.156 44 S CA -0.043 58.124 58.200 -0.056 0.000 0.817 44 S CB -0.050 63.079 63.200 -0.118 0.000 1.122 44 S HN 0.800 nan 8.310 nan 0.000 0.466 45 Y N 0.592 120.915 120.300 0.038 0.000 2.224 45 Y HA 0.056 4.606 4.550 -0.001 0.000 0.289 45 Y C 1.901 177.817 175.900 0.026 0.000 1.146 45 Y CA 1.342 59.472 58.100 0.051 0.000 1.182 45 Y CB -0.610 37.908 38.460 0.095 0.000 0.983 45 Y HN 0.510 nan 8.280 nan 0.000 0.524 46 L N 1.508 122.078 121.223 -1.088 0.000 2.042 46 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 46 L C 1.639 178.333 176.870 -0.293 0.000 1.076 46 L CA 2.118 56.525 54.840 -0.721 0.000 0.749 46 L CB -0.996 40.648 42.059 -0.692 0.000 0.893 46 L HN 0.219 nan 8.230 nan 0.000 0.432 47 D N -1.291 118.971 120.400 -0.230 0.000 2.144 47 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 47 D C 2.352 178.596 176.300 -0.094 0.000 0.984 47 D CA 1.480 55.401 54.000 -0.132 0.000 0.834 47 D CB -0.527 40.210 40.800 -0.106 0.000 0.955 47 D HN 0.417 nan 8.370 nan 0.000 0.465 48 c N 0.411 118.964 118.600 -0.078 0.000 2.425 48 c HA -0.052 4.518 4.570 -0.001 0.000 0.277 48 c C 2.803 176.863 174.090 -0.051 0.000 1.280 48 c CA 0.020 56.319 56.329 -0.049 0.000 1.744 48 c CB -0.866 41.638 42.510 -0.009 0.000 1.989 48 c HN 0.351 nan 8.230 nan 0.000 0.491 49 I N 0.353 120.899 120.570 -0.039 0.000 2.179 49 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 49 I C 2.770 178.860 176.117 -0.045 0.000 1.088 49 I CA 1.566 62.853 61.300 -0.021 0.000 1.357 49 I CB -0.545 37.460 38.000 0.009 0.000 1.051 49 I HN 0.358 nan 8.210 nan 0.000 0.409 50 R N 0.703 121.165 120.500 -0.063 0.000 2.075 50 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 50 R C 2.466 178.732 176.300 -0.055 0.000 1.126 50 R CA 1.392 57.457 56.100 -0.059 0.000 0.963 50 R CB -0.436 29.823 30.300 -0.068 0.000 0.858 50 R HN 0.351 nan 8.270 nan 0.000 0.435 51 A N 1.283 124.067 122.820 -0.059 0.000 1.902 51 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 51 A C 2.143 179.693 177.584 -0.057 0.000 1.181 51 A CA 1.260 53.263 52.037 -0.056 0.000 0.623 51 A CB -0.462 18.504 19.000 -0.057 0.000 0.818 51 A HN 0.180 nan 8.150 nan 0.000 0.443 52 I N -0.353 120.177 120.570 -0.065 0.000 2.252 52 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 52 I C 2.903 178.987 176.117 -0.055 0.000 1.102 52 I CA 0.984 62.242 61.300 -0.070 0.000 1.385 52 I CB -0.281 37.668 38.000 -0.086 0.000 1.064 52 I HN 0.344 nan 8.210 nan 0.000 0.414 53 A N 0.611 123.401 122.820 -0.049 0.000 1.969 53 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 53 A C 2.316 179.875 177.584 -0.042 0.000 1.169 53 A CA 1.591 53.601 52.037 -0.044 0.000 0.635 53 A CB -0.572 18.401 19.000 -0.045 0.000 0.810 53 A HN 0.418 nan 8.150 nan 0.000 0.445 54 A N -1.216 121.578 122.820 -0.042 0.000 2.251 54 A HA 0.280 4.599 4.320 -0.001 0.000 0.209 54 A C 0.858 178.421 177.584 -0.035 0.000 1.187 54 A CA 0.650 52.665 52.037 -0.037 0.000 0.823 54 A CB -0.550 18.428 19.000 -0.038 0.000 0.846 54 A HN 0.685 nan 8.150 nan 0.000 0.486 55 N N -0.431 118.247 118.700 -0.038 0.000 2.756 55 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 55 N C 0.299 175.788 175.510 -0.034 0.000 1.062 55 N CA 1.348 54.377 53.050 -0.035 0.000 0.696 55 N CB -1.468 37.003 38.487 -0.028 0.000 0.946 55 N HN 0.720 nan 8.380 nan 0.000 0.548 56 E N -1.612 118.565 120.200 -0.040 0.000 2.434 56 E HA 0.386 4.735 4.350 -0.001 0.000 0.207 56 E C 0.406 176.982 176.600 -0.041 0.000 0.929 56 E CA 0.609 56.987 56.400 -0.037 0.000 1.001 56 E CB 0.615 30.292 29.700 -0.037 0.000 1.016 56 E HN 0.461 nan 8.360 nan 0.000 0.502 57 A N 0.420 123.206 122.820 -0.056 0.000 2.530 57 A HA 0.446 4.765 4.320 -0.001 0.000 0.288 57 A C -0.749 176.777 177.584 -0.097 0.000 1.172 57 A CA -0.622 51.368 52.037 -0.077 0.000 0.733 57 A CB 1.377 20.319 19.000 -0.097 0.000 1.320 57 A HN -0.076 nan 8.150 nan 0.000 0.419 58 D N -0.839 119.477 120.400 -0.139 0.000 2.461 58 D HA 0.413 5.053 4.640 -0.001 0.000 0.266 58 D C 0.423 176.577 176.300 -0.243 0.000 1.085 58 D CA 1.273 55.187 54.000 -0.143 0.000 0.887 58 D CB 1.102 41.848 40.800 -0.090 0.000 1.309 58 D HN 0.776 nan 8.370 nan 0.000 0.498 59 A N 0.565 123.109 122.820 -0.459 0.000 2.556 59 A HA 0.686 5.005 4.320 -0.001 0.000 0.294 59 A C -1.500 175.430 177.584 -1.090 0.000 1.091 59 A CA -0.624 50.965 52.037 -0.747 0.000 0.704 59 A CB 2.562 20.976 19.000 -0.977 0.000 1.300 59 A HN -0.050 nan 8.150 nan 0.000 0.406 60 V N 0.242 119.714 119.914 -0.736 0.000 3.108 60 V HA 0.606 4.725 4.120 -0.001 0.000 0.287 60 V C -0.958 175.142 176.094 0.010 0.000 1.436 60 V CA -0.252 61.822 62.300 -0.377 0.000 1.001 60 V CB 2.470 34.197 31.823 -0.160 0.000 1.141 60 V HN 1.131 nan 8.190 nan 0.000 0.443 61 T N 7.145 121.854 114.554 0.260 0.000 2.771 61 T HA 0.695 5.045 4.350 -0.001 0.000 0.291 61 T C -0.454 174.389 174.700 0.237 0.000 0.954 61 T CA -0.125 62.164 62.100 0.315 0.000 1.045 61 T CB 0.637 69.746 68.868 0.402 0.000 0.917 61 T HN 0.509 nan 8.240 nan 0.000 0.484 62 L N 2.279 123.633 121.223 0.218 0.000 2.370 62 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 62 L C 0.109 177.104 176.870 0.208 0.000 1.002 62 L CA -1.264 53.681 54.840 0.176 0.000 0.818 62 L CB 2.183 44.326 42.059 0.139 0.000 1.325 62 L HN 0.595 nan 8.230 nan 0.000 0.418 63 D N 0.946 121.446 120.400 0.166 0.000 2.423 63 D HA 0.174 4.814 4.640 -0.001 0.000 0.238 63 D C 1.056 177.512 176.300 0.261 0.000 1.142 63 D CA 0.554 54.698 54.000 0.240 0.000 0.884 63 D CB 1.617 42.502 40.800 0.142 0.000 1.199 63 D HN 0.616 nan 8.370 nan 0.000 0.438 64 A N 3.172 126.215 122.820 0.371 0.000 1.917 64 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 64 A C 2.140 179.914 177.584 0.316 0.000 1.182 64 A CA 2.083 54.367 52.037 0.411 0.000 0.633 64 A CB -1.450 17.863 19.000 0.521 0.000 0.819 64 A HN 0.744 nan 8.150 nan 0.000 0.448 65 G N -0.267 108.709 108.800 0.293 0.000 2.440 65 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 65 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 65 G C 1.443 176.393 174.900 0.084 0.000 1.154 65 G CA 1.057 46.230 45.100 0.122 0.000 0.767 65 G HN 0.477 nan 8.290 nan 0.000 0.552 66 L N 0.584 121.847 121.223 0.067 0.000 2.465 66 L HA 0.016 4.355 4.340 -0.001 0.000 0.224 66 L C 2.727 179.682 176.870 0.141 0.000 1.145 66 L CA -0.140 54.721 54.840 0.035 0.000 0.834 66 L CB -0.178 41.762 42.059 -0.198 0.000 0.944 66 L HN 0.070 nan 8.230 nan 0.000 0.451 67 V N -0.695 119.311 119.914 0.154 0.000 2.515 67 V HA -0.319 3.801 4.120 -0.001 0.000 0.250 67 V C 2.216 178.407 176.094 0.162 0.000 1.058 67 V CA 1.665 64.050 62.300 0.142 0.000 1.064 67 V CB -0.607 31.293 31.823 0.129 0.000 0.675 67 V HN 0.437 nan 8.190 nan 0.000 0.461 68 Y N 1.309 121.630 120.300 0.035 0.000 2.097 68 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 68 Y C 2.516 178.484 175.900 0.112 0.000 1.152 68 Y CA 2.241 60.357 58.100 0.026 0.000 1.136 68 Y CB -0.333 38.085 38.460 -0.071 0.000 0.975 68 Y HN 0.298 nan 8.280 nan 0.000 0.498 69 D N 0.208 120.799 120.400 0.318 0.000 2.106 69 D HA -0.261 4.378 4.640 -0.001 0.000 0.191 69 D C 2.263 178.637 176.300 0.123 0.000 0.997 69 D CA 1.707 55.842 54.000 0.225 0.000 0.834 69 D CB -0.543 40.427 40.800 0.283 0.000 0.956 69 D HN 0.519 nan 8.370 nan 0.000 0.448 70 A N 0.390 123.299 122.820 0.147 0.000 1.986 70 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 70 A C 2.121 179.753 177.584 0.080 0.000 1.171 70 A CA 1.432 53.532 52.037 0.105 0.000 0.640 70 A CB -0.984 18.084 19.000 0.113 0.000 0.811 70 A HN 0.379 nan 8.150 nan 0.000 0.451 71 Y N 0.612 120.872 120.300 -0.066 0.000 2.163 71 Y HA 0.042 4.591 4.550 -0.001 0.000 0.288 71 Y C 0.754 176.583 175.900 -0.118 0.000 1.136 71 Y CA 0.441 58.480 58.100 -0.102 0.000 1.147 71 Y CB -0.447 37.921 38.460 -0.153 0.000 0.987 71 Y HN 0.209 nan 8.280 nan 0.000 0.509 72 L N 1.532 122.656 121.223 -0.166 0.000 2.573 72 L HA 0.014 4.354 4.340 -0.001 0.000 0.290 72 L C 0.860 177.601 176.870 -0.216 0.000 1.247 72 L CA 0.180 54.877 54.840 -0.239 0.000 0.876 72 L CB -0.343 41.643 42.059 -0.122 0.000 1.123 72 L HN 0.260 nan 8.230 nan 0.000 0.505 73 A N 5.558 128.244 122.820 -0.224 0.000 2.406 73 A HA 0.328 4.647 4.320 -0.001 0.000 0.243 73 A C -1.190 176.335 177.584 -0.098 0.000 1.082 73 A CA -0.889 51.053 52.037 -0.159 0.000 0.786 73 A CB -0.211 18.705 19.000 -0.140 0.000 1.029 73 A HN 0.739 nan 8.150 nan 0.000 0.495 74 P HA 0.031 nan 4.420 nan 0.000 0.257 74 P C 0.061 177.314 177.300 -0.078 0.000 1.325 74 P CA 0.043 63.097 63.100 -0.077 0.000 0.850 74 P CB 0.193 31.860 31.700 -0.056 0.000 1.324 75 N N 1.656 120.306 118.700 -0.084 0.000 2.083 75 N HA -0.074 4.665 4.740 -0.001 0.000 0.190 75 N C 0.586 176.046 175.510 -0.084 0.000 1.047 75 N CA 0.681 53.689 53.050 -0.069 0.000 0.845 75 N CB -0.966 37.493 38.487 -0.047 0.000 1.025 75 N HN 0.109 nan 8.380 nan 0.000 0.428 76 N N 1.036 119.654 118.700 -0.137 0.000 2.714 76 N HA -0.163 4.576 4.740 -0.001 0.000 0.253 76 N C -0.741 174.734 175.510 -0.058 0.000 1.024 76 N CA 0.486 53.434 53.050 -0.170 0.000 0.726 76 N CB -1.483 36.905 38.487 -0.165 0.000 0.908 76 N HN 0.339 nan 8.380 nan 0.000 0.542 77 L N 0.043 121.265 121.223 -0.002 0.000 2.431 77 L HA 0.476 4.816 4.340 -0.001 0.000 0.260 77 L C 0.932 177.853 176.870 0.085 0.000 1.098 77 L CA -0.584 54.273 54.840 0.028 0.000 0.800 77 L CB 1.026 43.097 42.059 0.021 0.000 1.210 77 L HN 0.202 nan 8.230 nan 0.000 0.465 78 K N 0.075 120.505 120.400 0.050 0.000 2.477 78 K HA 0.622 4.942 4.320 -0.001 0.000 0.255 78 K C -2.975 173.614 176.600 -0.017 0.000 0.952 78 K CA -2.052 54.262 56.287 0.046 0.000 0.826 78 K CB 1.931 34.466 32.500 0.059 0.000 1.331 78 K HN 0.079 nan 8.250 nan 0.000 0.437 79 P HA -0.006 nan 4.420 nan 0.000 0.276 79 P C 0.197 177.455 177.300 -0.071 0.000 1.235 79 P CA -0.603 62.380 63.100 -0.194 0.000 0.772 79 P CB 1.211 32.551 31.700 -0.600 0.000 0.871 80 V N 1.283 121.197 119.914 0.000 0.000 3.251 80 V HA 0.300 4.419 4.120 -0.001 0.000 0.239 80 V C 0.185 176.357 176.094 0.130 0.000 1.332 80 V CA 0.417 62.754 62.300 0.062 0.000 1.224 80 V CB 0.308 32.174 31.823 0.073 0.000 1.004 80 V HN 0.160 nan 8.190 nan 0.000 0.464 81 V N 1.731 121.759 119.914 0.190 0.000 2.569 81 V HA 0.901 5.021 4.120 -0.001 0.000 0.301 81 V C 0.037 176.346 176.094 0.359 0.000 1.044 81 V CA -0.076 62.410 62.300 0.311 0.000 0.874 81 V CB 1.170 33.215 31.823 0.370 0.000 1.002 81 V HN 0.693 nan 8.190 nan 0.000 0.424 82 A N 3.890 126.957 122.820 0.412 0.000 2.294 82 A HA 0.818 5.138 4.320 -0.001 0.000 0.330 82 A C -0.163 177.718 177.584 0.496 0.000 1.133 82 A CA -0.600 51.705 52.037 0.447 0.000 0.836 82 A CB 0.794 20.074 19.000 0.467 0.000 1.190 82 A HN 0.816 nan 8.150 nan 0.000 0.492 83 E N -0.130 120.294 120.200 0.374 0.000 2.319 83 E HA 0.509 4.859 4.350 -0.001 0.000 0.268 83 E C -1.062 175.383 176.600 -0.258 0.000 1.050 83 E CA -0.091 56.332 56.400 0.038 0.000 0.878 83 E CB 1.202 30.871 29.700 -0.051 0.000 1.066 83 E HN 0.534 nan 8.360 nan 0.000 0.406 84 F N -0.117 119.463 119.950 -0.617 0.000 2.593 84 F HA 0.638 5.165 4.527 -0.001 0.000 0.320 84 F C -1.195 174.026 175.800 -0.965 0.000 1.060 84 F CA -0.978 56.627 58.000 -0.657 0.000 0.940 84 F CB 0.671 39.516 39.000 -0.259 0.000 1.268 84 F HN 0.321 nan 8.300 nan 0.000 0.475 85 Y N -0.031 120.300 120.300 0.051 0.000 2.753 85 Y HA 0.792 5.342 4.550 -0.001 0.000 0.324 85 Y C 1.080 176.958 175.900 -0.038 0.000 1.147 85 Y CA -0.567 57.492 58.100 -0.068 0.000 1.173 85 Y CB 1.064 39.424 38.460 -0.168 0.000 1.361 85 Y HN 1.037 nan 8.280 nan 0.000 0.545 86 G N 0.646 109.475 108.800 0.047 0.000 4.315 86 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.280 86 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.280 86 G C -0.138 174.403 174.900 -0.599 0.000 1.649 86 G CA 0.241 45.252 45.100 -0.149 0.000 1.108 86 G HN 1.553 nan 8.290 nan 0.000 0.667 87 S N -1.037 114.379 115.700 -0.474 0.000 2.587 87 S HA 0.667 5.136 4.470 -0.001 0.000 0.269 87 S C 0.360 174.898 174.600 -0.104 0.000 1.154 87 S CA 0.364 58.218 58.200 -0.577 0.000 0.824 87 S CB 1.540 64.540 63.200 -0.334 0.000 1.118 87 S HN 0.779 nan 8.310 nan 0.000 0.462 88 K N 0.481 120.879 120.400 -0.004 0.000 2.147 88 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 88 K C 1.130 177.701 176.600 -0.048 0.000 1.049 88 K CA 1.804 58.147 56.287 0.095 0.000 0.936 88 K CB -0.240 32.320 32.500 0.099 0.000 0.722 88 K HN 0.612 nan 8.250 nan 0.000 0.446 89 E N 0.575 120.738 120.200 -0.062 0.000 2.347 89 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 89 E C -0.215 176.338 176.600 -0.078 0.000 1.008 89 E CA 0.774 57.135 56.400 -0.065 0.000 0.852 89 E CB 0.169 29.837 29.700 -0.054 0.000 0.783 89 E HN 0.157 nan 8.360 nan 0.000 0.505 90 D N -0.374 119.969 120.400 -0.095 0.000 2.934 90 D HA 0.086 4.725 4.640 -0.001 0.000 0.249 90 D C -2.805 173.440 176.300 -0.092 0.000 1.293 90 D CA -2.005 51.946 54.000 -0.081 0.000 0.812 90 D CB 0.590 41.360 40.800 -0.050 0.000 1.439 90 D HN -0.195 nan 8.370 nan 0.000 0.555 91 P HA 0.124 nan 4.420 nan 0.000 0.268 91 P C -0.774 176.473 177.300 -0.089 0.000 1.204 91 P CA -0.053 62.922 63.100 -0.208 0.000 0.768 91 P CB 0.881 32.107 31.700 -0.791 0.000 0.842 92 Q N 0.973 120.757 119.800 -0.027 0.000 2.327 92 Q HA 0.307 4.647 4.340 -0.001 0.000 0.270 92 Q C 0.211 176.145 176.000 -0.110 0.000 1.022 92 Q CA -0.455 55.197 55.803 -0.252 0.000 0.773 92 Q CB 1.377 29.745 28.738 -0.616 0.000 1.251 92 Q HN 0.420 nan 8.270 nan 0.000 0.457 93 T N -0.229 114.340 114.554 0.025 0.000 3.268 93 T HA 0.475 4.825 4.350 -0.001 0.000 0.244 93 T C -0.200 174.682 174.700 0.304 0.000 0.915 93 T CA -0.296 61.929 62.100 0.208 0.000 0.935 93 T CB -0.835 68.153 68.868 0.200 0.000 1.110 93 T HN 0.456 nan 8.240 nan 0.000 0.573 94 F N -1.425 118.684 119.950 0.265 0.000 2.877 94 F HA 0.771 5.298 4.527 -0.001 0.000 0.319 94 F C -1.766 174.081 175.800 0.079 0.000 1.174 94 F CA -2.165 55.869 58.000 0.057 0.000 0.903 94 F CB 0.874 39.782 39.000 -0.153 0.000 1.357 94 F HN 0.131 nan 8.300 nan 0.000 0.472 95 Y N -1.911 118.344 120.300 -0.076 0.000 2.750 95 Y HA 0.734 5.283 4.550 -0.001 0.000 0.335 95 Y C -2.457 173.274 175.900 -0.282 0.000 1.252 95 Y CA -2.264 55.682 58.100 -0.255 0.000 1.064 95 Y CB 0.651 38.907 38.460 -0.340 0.000 1.321 95 Y HN 0.631 nan 8.280 nan 0.000 0.451 96 Y N 1.205 121.642 120.300 0.229 0.000 2.341 96 Y HA 0.749 5.298 4.550 -0.001 0.000 0.337 96 Y C 0.251 176.272 175.900 0.201 0.000 1.014 96 Y CA -1.076 57.033 58.100 0.014 0.000 1.111 96 Y CB 1.916 40.224 38.460 -0.253 0.000 1.194 96 Y HN 0.895 nan 8.280 nan 0.000 0.462 97 A N 3.463 126.484 122.820 0.335 0.000 2.320 97 A HA 0.671 4.990 4.320 -0.001 0.000 0.287 97 A C -0.376 177.416 177.584 0.346 0.000 1.181 97 A CA -0.419 51.814 52.037 0.325 0.000 0.831 97 A CB -0.273 18.873 19.000 0.242 0.000 1.102 97 A HN 0.727 nan 8.150 nan 0.000 0.513 98 V N -0.763 119.344 119.914 0.322 0.000 3.001 98 V HA 0.942 5.062 4.120 -0.001 0.000 0.314 98 V C -0.016 176.228 176.094 0.250 0.000 1.099 98 V CA -0.565 61.903 62.300 0.281 0.000 0.989 98 V CB 1.659 33.632 31.823 0.250 0.000 1.040 98 V HN 1.540 nan 8.190 nan 0.000 0.434 99 A N 2.440 125.374 122.820 0.189 0.000 2.293 99 A HA 0.785 5.104 4.320 -0.001 0.000 0.312 99 A C -0.459 177.133 177.584 0.014 0.000 1.309 99 A CA -0.555 51.523 52.037 0.070 0.000 0.839 99 A CB 0.635 19.718 19.000 0.138 0.000 1.155 99 A HN 1.186 nan 8.150 nan 0.000 0.501 100 V N 3.179 123.085 119.914 -0.013 0.000 2.567 100 V HA 0.593 4.713 4.120 -0.001 0.000 0.289 100 V C 0.416 176.520 176.094 0.016 0.000 1.049 100 V CA -0.204 62.126 62.300 0.050 0.000 0.969 100 V CB 1.045 32.951 31.823 0.139 0.000 0.995 100 V HN 1.003 nan 8.190 nan 0.000 0.471 101 V N 1.451 121.391 119.914 0.043 0.000 3.159 101 V HA 0.648 4.768 4.120 -0.001 0.000 0.308 101 V C -0.635 175.454 176.094 -0.009 0.000 1.190 101 V CA -1.375 60.919 62.300 -0.010 0.000 1.037 101 V CB 1.969 33.677 31.823 -0.192 0.000 1.060 101 V HN 0.714 nan 8.190 nan 0.000 0.437 102 K N 1.265 121.595 120.400 -0.116 0.000 2.270 102 K HA 0.358 4.677 4.320 -0.001 0.000 0.276 102 K C -0.075 176.384 176.600 -0.236 0.000 1.023 102 K CA -0.409 55.688 56.287 -0.318 0.000 0.955 102 K CB 0.990 33.285 32.500 -0.342 0.000 0.975 102 K HN 0.743 nan 8.250 nan 0.000 0.471 103 K N 1.973 122.225 120.400 -0.247 0.000 2.436 103 K HA -0.111 4.209 4.320 -0.001 0.000 0.275 103 K C -0.528 175.989 176.600 -0.138 0.000 0.999 103 K CA 0.544 56.738 56.287 -0.155 0.000 0.980 103 K CB 0.354 32.785 32.500 -0.116 0.000 0.919 103 K HN 0.618 nan 8.250 nan 0.000 0.484 104 D N 0.986 121.320 120.400 -0.110 0.000 3.077 104 D HA -0.151 4.488 4.640 -0.001 0.000 0.212 104 D C 0.485 176.747 176.300 -0.062 0.000 1.125 104 D CA 1.543 55.495 54.000 -0.079 0.000 0.970 104 D CB -1.435 39.327 40.800 -0.064 0.000 1.110 104 D HN 0.621 nan 8.370 nan 0.000 0.419 105 S N -1.272 114.378 115.700 -0.082 0.000 2.562 105 S HA 0.314 4.783 4.470 -0.001 0.000 0.221 105 S C 2.030 176.668 174.600 0.064 0.000 0.975 105 S CA 1.181 59.393 58.200 0.020 0.000 0.918 105 S CB 0.747 64.004 63.200 0.096 0.000 0.772 105 S HN 0.795 nan 8.310 nan 0.000 0.531 106 G N 2.030 110.793 108.800 -0.061 0.000 2.674 106 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.236 106 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.236 106 G C 0.142 175.031 174.900 -0.018 0.000 1.178 106 G CA 0.571 45.655 45.100 -0.027 0.000 0.721 106 G HN 0.947 nan 8.290 nan 0.000 0.515 107 F N 1.595 121.545 119.950 -0.002 0.000 2.545 107 F HA 0.720 5.246 4.527 -0.001 0.000 0.348 107 F C 0.447 176.261 175.800 0.023 0.000 1.163 107 F CA -0.761 57.247 58.000 0.013 0.000 1.331 107 F CB 0.446 39.458 39.000 0.020 0.000 1.138 107 F HN 0.242 nan 8.300 nan 0.000 0.602 108 Q N 2.194 122.094 119.800 0.166 0.000 2.333 108 Q HA 0.294 4.634 4.340 -0.001 0.000 0.266 108 Q C 1.017 177.149 176.000 0.220 0.000 1.053 108 Q CA -0.926 54.926 55.803 0.082 0.000 0.890 108 Q CB 1.497 30.271 28.738 0.060 0.000 1.337 108 Q HN 0.985 nan 8.270 nan 0.000 0.474 109 M N 2.069 121.766 119.600 0.161 0.000 2.082 109 M HA -0.241 4.239 4.480 -0.001 0.000 0.258 109 M C 1.218 177.653 176.300 0.225 0.000 1.069 109 M CA 2.182 57.611 55.300 0.215 0.000 1.102 109 M CB -0.446 32.242 32.600 0.147 0.000 1.336 109 M HN 0.686 nan 8.290 nan 0.000 0.404 110 N N -0.278 118.518 118.700 0.161 0.000 2.573 110 N HA -0.160 4.579 4.740 -0.001 0.000 0.187 110 N C 0.227 175.833 175.510 0.160 0.000 1.107 110 N CA 0.939 54.074 53.050 0.141 0.000 0.918 110 N CB -0.710 37.831 38.487 0.090 0.000 0.966 110 N HN 0.655 nan 8.380 nan 0.000 0.448 111 Q N -0.049 119.870 119.800 0.199 0.000 2.211 111 Q HA 0.335 4.674 4.340 -0.001 0.000 0.301 111 Q C 0.743 176.820 176.000 0.128 0.000 0.884 111 Q CA -0.192 55.705 55.803 0.157 0.000 1.115 111 Q CB 0.473 29.315 28.738 0.175 0.000 1.217 111 Q HN 0.275 nan 8.270 nan 0.000 0.451 112 L N 0.034 121.379 121.223 0.203 0.000 2.492 112 L HA 0.087 4.427 4.340 -0.001 0.000 0.223 112 L C 1.184 177.952 176.870 -0.170 0.000 1.132 112 L CA 0.219 55.183 54.840 0.205 0.000 0.850 112 L CB 0.088 42.487 42.059 0.566 0.000 0.966 112 L HN 0.245 nan 8.230 nan 0.000 0.454 113 R N 0.549 120.746 120.500 -0.507 0.000 2.522 113 R HA 0.161 4.501 4.340 -0.001 0.000 0.284 113 R C 0.987 176.922 176.300 -0.608 0.000 1.032 113 R CA 0.991 56.360 56.100 -1.218 0.000 1.049 113 R CB 0.255 30.091 30.300 -0.775 0.000 0.956 113 R HN 0.258 nan 8.270 nan 0.000 0.422 114 G N 2.817 111.279 108.800 -0.564 0.000 2.159 114 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.256 114 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.256 114 G C -0.152 174.677 174.900 -0.118 0.000 0.977 114 G CA 0.123 45.078 45.100 -0.241 0.000 0.652 114 G HN 0.510 nan 8.290 nan 0.000 0.531 115 K N 0.175 120.551 120.400 -0.041 0.000 2.148 115 K HA 0.558 4.878 4.320 -0.001 0.000 0.239 115 K C 0.475 177.140 176.600 0.108 0.000 1.018 115 K CA -0.419 55.849 56.287 -0.032 0.000 0.923 115 K CB 0.735 33.160 32.500 -0.126 0.000 1.117 115 K HN 0.252 nan 8.250 nan 0.000 0.477 116 K N 0.929 121.301 120.400 -0.047 0.000 2.185 116 K HA 0.246 4.565 4.320 -0.001 0.000 0.269 116 K C -0.349 176.111 176.600 -0.234 0.000 0.987 116 K CA -0.389 55.855 56.287 -0.070 0.000 0.865 116 K CB 1.374 33.841 32.500 -0.055 0.000 1.090 116 K HN 0.662 nan 8.250 nan 0.000 0.450 117 S N 0.747 116.226 115.700 -0.369 0.000 2.532 117 S HA 0.520 4.990 4.470 -0.001 0.000 0.301 117 S C -0.411 174.011 174.600 -0.296 0.000 1.083 117 S CA -0.896 56.997 58.200 -0.512 0.000 1.025 117 S CB 1.017 63.616 63.200 -1.002 0.000 1.056 117 S HN 0.579 nan 8.310 nan 0.000 0.494 118 c N 3.709 122.089 118.600 -0.366 0.000 2.319 118 c HA 0.631 5.200 4.570 -0.001 0.000 0.323 118 c C -0.103 173.863 174.090 -0.206 0.000 1.277 118 c CA -0.647 55.556 56.329 -0.210 0.000 1.517 118 c CB -0.741 41.621 42.510 -0.247 0.000 2.206 118 c HN 0.876 nan 8.230 nan 0.000 0.486 119 H N 1.254 120.422 119.070 0.163 0.000 2.569 119 H HA 0.256 4.812 4.556 -0.001 0.000 0.357 119 H C 1.050 176.436 175.328 0.096 0.000 1.153 119 H CA -0.002 56.190 56.048 0.238 0.000 1.193 119 H CB 1.965 31.927 29.762 0.333 0.000 1.602 119 H HN 0.727 nan 8.280 nan 0.000 0.523 120 T N 0.346 114.989 114.554 0.148 0.000 2.746 120 T HA 0.054 4.403 4.350 -0.001 0.000 0.267 120 T C 1.001 175.563 174.700 -0.230 0.000 1.039 120 T CA 0.839 62.864 62.100 -0.125 0.000 1.142 120 T CB 0.054 68.744 68.868 -0.297 0.000 0.866 120 T HN 0.771 nan 8.240 nan 0.000 0.444 121 G N -0.144 108.614 108.800 -0.069 0.000 2.442 121 G HA2 0.444 4.403 3.960 -0.001 0.000 0.296 121 G HA3 0.444 4.403 3.960 -0.001 0.000 0.296 121 G C -1.488 173.338 174.900 -0.123 0.000 1.564 121 G CA -1.013 44.015 45.100 -0.120 0.000 0.828 121 G HN 0.416 nan 8.290 nan 0.000 0.571 122 L N 1.401 122.459 121.223 -0.275 0.000 2.559 122 L HA 0.327 4.667 4.340 -0.001 0.000 0.274 122 L C 1.646 178.223 176.870 -0.488 0.000 1.205 122 L CA 2.096 56.529 54.840 -0.678 0.000 0.907 122 L CB 0.537 42.262 42.059 -0.557 0.000 1.153 122 L HN 1.882 nan 8.230 nan 0.000 0.490 123 G N 3.804 112.244 108.800 -0.601 0.000 2.184 123 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.264 123 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.264 123 G C 0.469 175.402 174.900 0.054 0.000 0.975 123 G CA 0.085 45.127 45.100 -0.097 0.000 0.642 123 G HN 0.620 nan 8.290 nan 0.000 0.536 124 R N 0.504 121.054 120.500 0.084 0.000 2.500 124 R HA 0.577 4.916 4.340 -0.001 0.000 0.275 124 R C 1.712 178.152 176.300 0.234 0.000 1.051 124 R CA 0.055 56.216 56.100 0.101 0.000 1.088 124 R CB 0.753 31.046 30.300 -0.012 0.000 1.063 124 R HN 0.171 nan 8.270 nan 0.000 0.511 125 S N 1.635 117.496 115.700 0.267 0.000 2.392 125 S HA -0.305 4.164 4.470 -0.001 0.000 0.225 125 S C 1.916 176.650 174.600 0.224 0.000 1.041 125 S CA 1.902 60.271 58.200 0.281 0.000 1.100 125 S CB -0.346 62.981 63.200 0.212 0.000 1.029 125 S HN 0.799 nan 8.310 nan 0.000 0.424 126 A N 1.122 124.121 122.820 0.299 0.000 1.872 126 A HA 0.195 4.514 4.320 -0.001 0.000 0.214 126 A C 2.276 180.053 177.584 0.323 0.000 1.187 126 A CA 1.541 53.779 52.037 0.334 0.000 0.614 126 A CB -1.222 18.093 19.000 0.525 0.000 0.826 126 A HN 0.556 nan 8.150 nan 0.000 0.442 127 G N -3.284 105.706 108.800 0.317 0.000 2.813 127 G HA2 0.070 4.029 3.960 -0.001 0.000 0.209 127 G HA3 0.070 4.029 3.960 -0.001 0.000 0.209 127 G C 1.001 176.196 174.900 0.492 0.000 1.150 127 G CA 0.816 46.148 45.100 0.386 0.000 0.785 127 G HN 0.639 nan 8.290 nan 0.000 0.535 128 W N -0.694 120.662 121.300 0.094 0.000 5.441 128 W HA 0.026 4.685 4.660 -0.001 0.000 0.169 128 W C 1.175 177.660 176.519 -0.056 0.000 1.574 128 W CA 0.155 57.493 57.345 -0.011 0.000 2.017 128 W CB -0.392 29.031 29.460 -0.063 0.000 0.678 128 W HN 0.042 nan 8.180 nan 0.000 1.088 129 N N 1.849 120.595 118.700 0.077 0.000 2.036 129 N HA -0.191 4.549 4.740 -0.001 0.000 0.195 129 N C 1.534 176.998 175.510 -0.078 0.000 1.037 129 N CA 2.496 55.545 53.050 -0.001 0.000 0.855 129 N CB -0.774 37.847 38.487 0.224 0.000 1.033 129 N HN 0.103 nan 8.380 nan 0.000 0.423 130 I N 1.587 122.146 120.570 -0.017 0.000 2.133 130 I HA -0.137 4.032 4.170 -0.001 0.000 0.238 130 I C -0.597 175.453 176.117 -0.112 0.000 1.074 130 I CA 1.288 62.567 61.300 -0.034 0.000 1.342 130 I CB -2.550 35.464 38.000 0.024 0.000 1.053 130 I HN 0.110 nan 8.210 nan 0.000 0.404 131 P HA -0.123 nan 4.420 nan 0.000 0.215 131 P C 1.980 179.047 177.300 -0.389 0.000 1.157 131 P CA 1.529 64.415 63.100 -0.358 0.000 0.863 131 P CB -0.030 31.112 31.700 -0.931 0.000 0.787 132 I N 0.026 120.257 120.570 -0.564 0.000 2.394 132 I HA -0.083 4.086 4.170 -0.001 0.000 0.251 132 I C 2.705 178.616 176.117 -0.343 0.000 1.136 132 I CA 1.555 62.491 61.300 -0.606 0.000 1.425 132 I CB -2.300 35.010 38.000 -1.150 0.000 1.079 132 I HN 0.015 nan 8.210 nan 0.000 0.425 133 G N 1.515 110.150 108.800 -0.276 0.000 2.446 133 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 133 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 133 G C 1.692 176.659 174.900 0.112 0.000 1.168 133 G CA 0.347 45.409 45.100 -0.062 0.000 0.771 133 G HN 0.371 nan 8.290 nan 0.000 0.551 134 L N -0.263 120.953 121.223 -0.012 0.000 2.551 134 L HA 0.236 4.576 4.340 -0.001 0.000 0.228 134 L C 2.450 179.284 176.870 -0.060 0.000 1.153 134 L CA 0.052 54.881 54.840 -0.019 0.000 0.851 134 L CB -0.160 41.886 42.059 -0.022 0.000 0.959 134 L HN 0.211 nan 8.230 nan 0.000 0.451 135 L N -1.156 120.013 121.223 -0.090 0.000 2.349 135 L HA -0.085 4.254 4.340 -0.001 0.000 0.200 135 L C 2.708 179.457 176.870 -0.201 0.000 1.064 135 L CA 0.381 55.096 54.840 -0.208 0.000 0.821 135 L CB -0.241 41.610 42.059 -0.348 0.000 1.027 135 L HN 0.192 nan 8.230 nan 0.000 0.476 136 Y N -0.046 120.066 120.300 -0.312 0.000 2.096 136 Y HA -0.353 4.196 4.550 -0.001 0.000 0.278 136 Y C 2.274 178.065 175.900 -0.181 0.000 1.192 136 Y CA 1.605 59.553 58.100 -0.254 0.000 1.143 136 Y CB -2.002 36.333 38.460 -0.209 0.000 0.963 136 Y HN 0.166 nan 8.280 nan 0.000 0.505 137 c N 0.894 119.032 118.600 -0.771 0.000 2.468 137 c HA -0.056 4.514 4.570 -0.001 0.000 0.277 137 c C 2.085 175.988 174.090 -0.311 0.000 1.400 137 c CA 0.643 56.603 56.329 -0.615 0.000 1.770 137 c CB -0.975 41.110 42.510 -0.708 0.000 1.905 137 c HN 0.594 nan 8.230 nan 0.000 0.519 138 D N 0.895 121.145 120.400 -0.249 0.000 2.347 138 D HA 0.064 4.703 4.640 -0.001 0.000 0.215 138 D C 0.684 176.903 176.300 -0.136 0.000 0.976 138 D CA 0.392 54.295 54.000 -0.161 0.000 0.884 138 D CB -0.131 40.591 40.800 -0.130 0.000 0.915 138 D HN 0.472 nan 8.370 nan 0.000 0.526 139 L N 3.014 124.137 121.223 -0.166 0.000 2.534 139 L HA 0.005 4.344 4.340 -0.001 0.000 0.271 139 L C -0.789 176.040 176.870 -0.068 0.000 1.178 139 L CA -0.902 53.869 54.840 -0.116 0.000 0.907 139 L CB 0.664 42.646 42.059 -0.128 0.000 1.164 139 L HN -0.100 nan 8.230 nan 0.000 0.482 140 P HA -0.150 nan 4.420 nan 0.000 0.220 140 P C 0.034 177.326 177.300 -0.014 0.000 1.148 140 P CA 0.754 63.841 63.100 -0.021 0.000 0.803 140 P CB 0.021 31.719 31.700 -0.002 0.000 0.782 141 E N 2.717 122.915 120.200 -0.004 0.000 2.257 141 E HA 0.166 4.516 4.350 -0.001 0.000 0.278 141 E C -2.006 174.592 176.600 -0.003 0.000 1.049 141 E CA -2.138 54.267 56.400 0.008 0.000 0.876 141 E CB 0.226 29.944 29.700 0.030 0.000 1.035 141 E HN 0.212 nan 8.360 nan 0.000 0.419 142 P HA 0.123 nan 4.420 nan 0.000 0.231 142 P C -0.549 176.765 177.300 0.023 0.000 1.833 142 P CA -0.477 62.626 63.100 0.005 0.000 1.023 142 P CB 0.117 31.819 31.700 0.003 0.000 1.643 143 R N 0.648 121.165 120.500 0.030 0.000 4.263 143 R HA 0.178 4.518 4.340 -0.001 0.000 0.248 143 R C 0.884 177.211 176.300 0.045 0.000 1.796 143 R CA -0.322 55.804 56.100 0.043 0.000 1.518 143 R CB -0.604 29.726 30.300 0.051 0.000 1.342 143 R HN 0.226 nan 8.270 nan 0.000 0.706 144 K N 0.712 121.142 120.400 0.050 0.000 2.589 144 K HA -0.066 4.254 4.320 -0.001 0.000 0.195 144 K C -1.216 175.423 176.600 0.064 0.000 1.040 144 K CA 0.494 56.827 56.287 0.077 0.000 0.950 144 K CB -0.292 32.271 32.500 0.105 0.000 0.781 144 K HN 0.163 nan 8.250 nan 0.000 0.486 145 P HA -0.002 nan 4.420 nan 0.000 0.269 145 P C 0.057 177.352 177.300 -0.008 0.000 1.601 145 P CA 0.129 63.251 63.100 0.036 0.000 0.831 145 P CB 0.173 31.911 31.700 0.063 0.000 1.688 146 L N -0.150 121.068 121.223 -0.009 0.000 3.566 146 L HA -0.433 3.907 4.340 -0.001 0.000 0.053 146 L C 2.065 178.905 176.870 -0.051 0.000 4.298 146 L CA 2.542 57.368 54.840 -0.023 0.000 0.730 146 L CB -1.658 40.401 42.059 0.001 0.000 3.468 146 L HN 0.157 nan 8.230 nan 0.000 0.746 147 E N -1.242 118.854 120.200 -0.174 0.000 2.108 147 E HA -0.297 4.053 4.350 -0.001 0.000 0.203 147 E C 2.047 178.378 176.600 -0.448 0.000 1.022 147 E CA 1.910 58.030 56.400 -0.467 0.000 0.823 147 E CB -0.186 28.782 29.700 -1.220 0.000 0.744 147 E HN 0.363 nan 8.360 nan 0.000 0.456 148 K N 0.157 120.356 120.400 -0.335 0.000 2.057 148 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 148 K C 2.106 178.732 176.600 0.044 0.000 1.050 148 K CA 1.092 57.371 56.287 -0.013 0.000 0.935 148 K CB -0.208 32.375 32.500 0.138 0.000 0.715 148 K HN 0.120 nan 8.250 nan 0.000 0.439 149 A N 0.725 123.558 122.820 0.022 0.000 1.908 149 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 149 A C 2.385 180.008 177.584 0.065 0.000 1.181 149 A CA 1.775 53.836 52.037 0.040 0.000 0.627 149 A CB -0.617 18.390 19.000 0.012 0.000 0.818 149 A HN 0.123 nan 8.150 nan 0.000 0.445 150 V N -0.263 119.688 119.914 0.061 0.000 2.358 150 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 150 V C 3.047 179.301 176.094 0.266 0.000 1.047 150 V CA 1.750 64.141 62.300 0.151 0.000 1.035 150 V CB -1.268 30.671 31.823 0.193 0.000 0.658 150 V HN 0.609 nan 8.190 nan 0.000 0.452 151 A N 0.646 123.584 122.820 0.196 0.000 1.940 151 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 151 A C 2.038 179.745 177.584 0.204 0.000 1.176 151 A CA 2.230 54.400 52.037 0.221 0.000 0.631 151 A CB -0.600 18.520 19.000 0.201 0.000 0.814 151 A HN 0.610 nan 8.150 nan 0.000 0.446 152 N N -1.514 117.285 118.700 0.164 0.000 2.333 152 N HA -0.032 4.707 4.740 -0.001 0.000 0.178 152 N C 1.389 176.964 175.510 0.109 0.000 1.018 152 N CA 1.080 54.206 53.050 0.126 0.000 0.882 152 N CB -0.524 38.027 38.487 0.106 0.000 0.984 152 N HN 0.529 nan 8.380 nan 0.000 0.434 153 F N 0.916 120.830 119.950 -0.060 0.000 2.102 153 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 153 F C 0.426 176.081 175.800 -0.241 0.000 1.105 153 F CA 0.826 58.697 58.000 -0.215 0.000 1.239 153 F CB -0.151 38.611 39.000 -0.397 0.000 0.991 153 F HN -0.233 nan 8.300 nan 0.000 0.474 154 F N 0.079 120.101 119.950 0.119 0.000 2.370 154 F HA 0.230 4.757 4.527 -0.001 0.000 0.319 154 F C 1.399 177.201 175.800 0.003 0.000 1.129 154 F CA -0.606 57.403 58.000 0.015 0.000 1.109 154 F CB 0.728 39.846 39.000 0.197 0.000 1.262 154 F HN -0.127 nan 8.300 nan 0.000 0.534 155 S N -0.003 115.817 115.700 0.200 0.000 2.526 155 S HA 0.596 5.066 4.470 -0.001 0.000 0.247 155 S C 0.078 174.748 174.600 0.116 0.000 1.076 155 S CA 0.004 58.267 58.200 0.105 0.000 1.105 155 S CB -0.706 62.513 63.200 0.032 0.000 0.793 155 S HN 1.292 nan 8.310 nan 0.000 0.458 156 G N 0.112 109.015 108.800 0.171 0.000 2.801 156 G HA2 0.324 4.284 3.960 -0.001 0.000 0.648 156 G HA3 0.324 4.284 3.960 -0.001 0.000 0.648 156 G C -0.788 174.196 174.900 0.140 0.000 1.415 156 G CA -0.515 44.670 45.100 0.142 0.000 0.887 156 G HN 0.575 nan 8.290 nan 0.000 0.627 157 S N -1.024 114.773 115.700 0.163 0.000 2.776 157 S HA 0.810 5.280 4.470 -0.001 0.000 0.292 157 S C -0.980 173.732 174.600 0.187 0.000 1.187 157 S CA -0.240 58.059 58.200 0.166 0.000 0.834 157 S CB 1.938 65.301 63.200 0.271 0.000 1.199 157 S HN 1.961 nan 8.310 nan 0.000 0.514 158 c N 1.951 120.687 118.600 0.227 0.000 2.407 158 c HA 0.827 5.396 4.570 -0.001 0.000 0.328 158 c C -0.507 173.757 174.090 0.291 0.000 1.137 158 c CA -0.173 56.296 56.329 0.234 0.000 1.390 158 c CB -0.808 41.844 42.510 0.237 0.000 1.989 158 c HN 0.919 nan 8.230 nan 0.000 0.432 159 A N 7.647 130.589 122.820 0.204 0.000 2.842 159 A HA 0.659 4.979 4.320 -0.001 0.000 0.339 159 A C -2.770 174.841 177.584 0.045 0.000 1.177 159 A CA -1.139 50.957 52.037 0.098 0.000 0.797 159 A CB 0.176 19.125 19.000 -0.084 0.000 1.094 159 A HN 0.689 nan 8.150 nan 0.000 0.474 160 P HA 0.129 nan 4.420 nan 0.000 0.263 160 P C 0.483 177.849 177.300 0.110 0.000 1.175 160 P CA 0.685 63.888 63.100 0.173 0.000 0.761 160 P CB 0.143 32.009 31.700 0.277 0.000 0.794 161 c N 0.977 119.659 118.600 0.136 0.000 4.933 161 c HA -0.112 4.457 4.570 -0.001 0.000 0.249 161 c C 1.128 175.235 174.090 0.029 0.000 1.406 161 c CA 0.163 56.561 56.329 0.116 0.000 1.505 161 c CB -2.654 39.992 42.510 0.226 0.000 1.870 161 c HN 0.788 nan 8.230 nan 0.000 0.651 162 A N 0.564 123.378 122.820 -0.009 0.000 2.322 162 A HA 0.497 4.817 4.320 -0.001 0.000 0.269 162 A C 0.241 177.874 177.584 0.081 0.000 1.094 162 A CA 0.361 52.386 52.037 -0.020 0.000 0.807 162 A CB 0.246 19.209 19.000 -0.062 0.000 1.047 162 A HN 0.477 nan 8.150 nan 0.000 0.487 163 D N 1.919 122.414 120.400 0.158 0.000 2.359 163 D HA 0.165 4.804 4.640 -0.001 0.000 0.250 163 D C 1.390 177.761 176.300 0.119 0.000 1.264 163 D CA 0.697 54.770 54.000 0.121 0.000 0.911 163 D CB 0.769 41.624 40.800 0.093 0.000 1.056 163 D HN 0.589 nan 8.370 nan 0.000 0.499 164 G N 2.944 111.788 108.800 0.073 0.000 2.470 164 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 164 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 164 G C 1.433 176.337 174.900 0.006 0.000 1.121 164 G CA 0.657 45.796 45.100 0.066 0.000 0.766 164 G HN 0.462 nan 8.290 nan 0.000 0.553 165 T N 0.772 115.298 114.554 -0.047 0.000 2.851 165 T HA -0.036 4.314 4.350 -0.001 0.000 0.262 165 T C 1.885 176.468 174.700 -0.195 0.000 1.043 165 T CA 1.274 63.319 62.100 -0.090 0.000 1.140 165 T CB -0.115 68.703 68.868 -0.085 0.000 0.872 165 T HN 0.216 nan 8.240 nan 0.000 0.446 166 D N 0.401 120.572 120.400 -0.381 0.000 2.213 166 D HA 0.046 4.686 4.640 -0.001 0.000 0.205 166 D C -0.115 175.638 176.300 -0.911 0.000 0.961 166 D CA 0.755 54.285 54.000 -0.783 0.000 0.853 166 D CB 0.067 40.105 40.800 -1.269 0.000 0.967 166 D HN 0.409 nan 8.370 nan 0.000 0.496 167 F N 0.695 120.665 119.950 0.034 0.000 2.622 167 F HA 0.277 4.804 4.527 -0.001 0.000 0.338 167 F C -1.739 174.094 175.800 0.055 0.000 1.334 167 F CA -2.159 55.871 58.000 0.050 0.000 1.179 167 F CB 1.389 40.423 39.000 0.057 0.000 1.471 167 F HN -0.215 nan 8.300 nan 0.000 0.576 168 P HA -0.202 nan 4.420 nan 0.000 0.221 168 P C 0.935 178.321 177.300 0.143 0.000 1.145 168 P CA 1.404 64.571 63.100 0.112 0.000 0.795 168 P CB 0.449 32.189 31.700 0.067 0.000 0.775 169 Q N 0.102 120.008 119.800 0.178 0.000 2.124 169 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 169 Q C 2.302 178.419 176.000 0.195 0.000 0.977 169 Q CA 1.188 57.098 55.803 0.178 0.000 0.850 169 Q CB -1.010 27.846 28.738 0.196 0.000 0.901 169 Q HN 0.300 nan 8.270 nan 0.000 0.429 170 L N -0.919 120.436 121.223 0.219 0.000 2.551 170 L HA -0.073 4.267 4.340 -0.001 0.000 0.228 170 L C 0.924 177.898 176.870 0.173 0.000 1.153 170 L CA 0.230 55.191 54.840 0.201 0.000 0.851 170 L CB -0.052 42.109 42.059 0.171 0.000 0.959 170 L HN 0.342 nan 8.230 nan 0.000 0.451 171 c N -1.855 116.839 118.600 0.157 0.000 3.336 171 c HA 0.067 4.637 4.570 -0.001 0.000 0.291 171 c C 2.324 176.492 174.090 0.131 0.000 1.363 171 c CA -0.662 55.750 56.329 0.139 0.000 1.737 171 c CB -0.153 42.425 42.510 0.115 0.000 2.274 171 c HN 0.507 nan 8.230 nan 0.000 0.663 172 Q N 1.107 120.985 119.800 0.130 0.000 2.156 172 Q HA -0.242 4.098 4.340 -0.001 0.000 0.211 172 Q C 1.581 177.653 176.000 0.120 0.000 0.995 172 Q CA 1.855 57.725 55.803 0.113 0.000 0.877 172 Q CB -0.021 28.783 28.738 0.109 0.000 0.920 172 Q HN 0.527 nan 8.270 nan 0.000 0.416 173 L N -0.574 120.737 121.223 0.147 0.000 2.375 173 L HA 0.054 4.393 4.340 -0.001 0.000 0.215 173 L C 0.770 177.805 176.870 0.276 0.000 1.108 173 L CA 0.512 55.468 54.840 0.194 0.000 0.830 173 L CB 0.499 42.654 42.059 0.161 0.000 0.959 173 L HN 0.525 nan 8.230 nan 0.000 0.457 174 c N -3.158 115.572 118.600 0.215 0.000 3.287 174 c HA 0.523 5.092 4.570 -0.001 0.000 0.260 174 c C -2.637 171.518 174.090 0.108 0.000 1.133 174 c CA -2.585 53.844 56.329 0.166 0.000 1.402 174 c CB -0.229 42.421 42.510 0.232 0.000 1.832 174 c HN 0.020 nan 8.230 nan 0.000 0.509 175 P HA 0.237 nan 4.420 nan 0.000 0.259 175 P C 1.323 178.652 177.300 0.049 0.000 1.163 175 P CA 2.854 65.989 63.100 0.058 0.000 0.760 175 P CB 0.145 31.868 31.700 0.038 0.000 0.762 176 G N 2.688 111.520 108.800 0.054 0.000 2.258 176 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.233 176 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.233 176 G C 0.528 175.465 174.900 0.060 0.000 1.006 176 G CA -0.204 44.923 45.100 0.044 0.000 0.620 176 G HN 0.667 nan 8.290 nan 0.000 0.511 177 c N 1.044 119.696 118.600 0.086 0.000 4.167 177 c HA 0.017 4.586 4.570 -0.001 0.000 0.302 177 c C 1.869 176.025 174.090 0.110 0.000 1.384 177 c CA 0.389 56.785 56.329 0.111 0.000 2.041 177 c CB -2.108 40.461 42.510 0.099 0.000 1.303 177 c HN 2.091 nan 8.230 nan 0.000 0.718 178 G N -0.245 108.609 108.800 0.090 0.000 2.287 178 G HA2 0.184 4.143 3.960 -0.001 0.000 0.235 178 G HA3 0.184 4.143 3.960 -0.001 0.000 0.235 178 G C 0.570 175.532 174.900 0.104 0.000 1.258 178 G CA 0.546 45.678 45.100 0.054 0.000 0.884 178 G HN 1.125 nan 8.290 nan 0.000 0.518 179 c N 3.327 121.948 118.600 0.036 0.000 2.352 179 c HA 0.707 5.277 4.570 -0.001 0.000 0.321 179 c C 0.897 174.809 174.090 -0.296 0.000 1.407 179 c CA 0.003 56.390 56.329 0.096 0.000 1.783 179 c CB -2.587 40.013 42.510 0.151 0.000 2.698 179 c HN 1.006 nan 8.230 nan 0.000 0.555 180 S N -1.241 114.029 115.700 -0.718 0.000 2.643 180 S HA 0.339 4.808 4.470 -0.001 0.000 0.270 180 S C 0.577 174.595 174.600 -0.970 0.000 1.166 180 S CA 0.436 58.041 58.200 -0.992 0.000 0.815 180 S CB 0.791 63.725 63.200 -0.443 0.000 1.139 180 S HN 0.503 nan 8.310 nan 0.000 0.472 181 T N -0.376 113.816 114.554 -0.603 0.000 3.155 181 T HA 0.080 4.429 4.350 -0.001 0.000 0.264 181 T C 1.405 176.125 174.700 0.034 0.000 1.160 181 T CA 0.717 62.763 62.100 -0.091 0.000 1.075 181 T CB -0.630 68.368 68.868 0.218 0.000 0.921 181 T HN 0.407 nan 8.240 nan 0.000 0.533 182 L N 1.390 122.515 121.223 -0.163 0.000 2.291 182 L HA 0.262 4.601 4.340 -0.001 0.000 0.214 182 L C 1.138 178.004 176.870 -0.006 0.000 1.120 182 L CA 0.643 55.431 54.840 -0.087 0.000 0.799 182 L CB -0.724 41.227 42.059 -0.180 0.000 0.925 182 L HN 0.343 nan 8.230 nan 0.000 0.446 183 N N 0.394 119.085 118.700 -0.015 0.000 2.401 183 N HA -0.026 4.714 4.740 -0.001 0.000 0.255 183 N C 1.081 176.652 175.510 0.101 0.000 1.110 183 N CA 0.016 53.088 53.050 0.037 0.000 0.949 183 N CB 0.935 39.481 38.487 0.098 0.000 1.110 183 N HN 0.367 nan 8.380 nan 0.000 0.490 184 Q N 2.958 122.757 119.800 -0.001 0.000 2.368 184 Q HA -0.167 4.173 4.340 -0.001 0.000 0.210 184 Q C -0.151 175.968 176.000 0.198 0.000 0.982 184 Q CA 1.471 57.283 55.803 0.015 0.000 0.884 184 Q CB -0.221 28.413 28.738 -0.172 0.000 0.933 184 Q HN 0.570 nan 8.270 nan 0.000 0.460 185 Y N -0.345 120.047 120.300 0.154 0.000 2.571 185 Y HA 0.307 4.857 4.550 -0.001 0.000 0.275 185 Y C -0.296 175.714 175.900 0.184 0.000 1.179 185 Y CA -2.159 56.025 58.100 0.140 0.000 1.242 185 Y CB -0.380 38.141 38.460 0.102 0.000 1.126 185 Y HN 0.123 nan 8.280 nan 0.000 0.524 186 F N 0.751 120.826 119.950 0.209 0.000 2.418 186 F HA 0.517 5.043 4.527 -0.001 0.000 0.341 186 F C 1.143 177.012 175.800 0.114 0.000 1.120 186 F CA 0.781 58.865 58.000 0.140 0.000 1.232 186 F CB 0.487 39.552 39.000 0.108 0.000 1.175 186 F HN 0.326 nan 8.300 nan 0.000 0.569 187 G N 4.294 112.664 108.800 -0.718 0.000 2.752 187 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.234 187 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.234 187 G C -0.016 174.766 174.900 -0.197 0.000 1.367 187 G CA 0.162 44.928 45.100 -0.558 0.000 0.879 187 G HN 0.794 nan 8.290 nan 0.000 0.563 188 Y N 0.410 120.679 120.300 -0.051 0.000 2.030 188 Y HA -0.135 4.414 4.550 -0.001 0.000 0.274 188 Y C 3.473 179.403 175.900 0.050 0.000 1.153 188 Y CA 2.551 60.647 58.100 -0.007 0.000 1.115 188 Y CB -0.965 37.460 38.460 -0.058 0.000 0.969 188 Y HN 0.442 nan 8.280 nan 0.000 0.488 189 S N -0.417 115.423 115.700 0.234 0.000 2.423 189 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 189 S C 2.310 177.056 174.600 0.242 0.000 1.014 189 S CA 0.924 59.252 58.200 0.214 0.000 0.965 189 S CB -0.854 62.440 63.200 0.156 0.000 0.785 189 S HN 0.657 nan 8.310 nan 0.000 0.495 190 G N 1.396 110.328 108.800 0.220 0.000 2.394 190 G HA2 0.006 3.966 3.960 -0.001 0.000 0.215 190 G HA3 0.006 3.966 3.960 -0.001 0.000 0.215 190 G C 1.551 176.558 174.900 0.179 0.000 1.165 190 G CA 0.702 45.968 45.100 0.276 0.000 0.784 190 G HN 0.554 nan 8.290 nan 0.000 0.535 191 A N 0.226 123.110 122.820 0.107 0.000 1.972 191 A HA 0.062 4.381 4.320 -0.001 0.000 0.219 191 A C 2.131 179.685 177.584 -0.050 0.000 1.169 191 A CA 1.502 53.542 52.037 0.006 0.000 0.635 191 A CB -0.492 18.538 19.000 0.051 0.000 0.810 191 A HN 0.377 nan 8.150 nan 0.000 0.446 192 F N 0.556 120.476 119.950 -0.051 0.000 2.113 192 F HA -0.069 4.457 4.527 -0.001 0.000 0.297 192 F C 2.156 177.904 175.800 -0.088 0.000 1.103 192 F CA 2.009 59.961 58.000 -0.080 0.000 1.248 192 F CB -0.222 38.731 39.000 -0.078 0.000 0.999 192 F HN 0.185 nan 8.300 nan 0.000 0.475 193 K N -0.268 120.064 120.400 -0.114 0.000 2.103 193 K HA -0.270 4.050 4.320 -0.001 0.000 0.207 193 K C 2.458 178.849 176.600 -0.349 0.000 1.048 193 K CA 1.572 57.792 56.287 -0.111 0.000 0.930 193 K CB -0.843 31.785 32.500 0.214 0.000 0.716 193 K HN 0.501 nan 8.250 nan 0.000 0.444 194 c N 0.879 119.057 118.600 -0.704 0.000 2.413 194 c HA -0.128 4.442 4.570 -0.001 0.000 0.277 194 c C 2.494 176.257 174.090 -0.545 0.000 1.265 194 c CA 0.935 56.588 56.329 -1.127 0.000 1.752 194 c CB -0.903 40.973 42.510 -1.056 0.000 1.998 194 c HN 0.626 nan 8.230 nan 0.000 0.489 195 L N 1.433 122.380 121.223 -0.460 0.000 2.049 195 L HA 0.055 4.394 4.340 -0.001 0.000 0.203 195 L C 2.585 179.281 176.870 -0.290 0.000 1.074 195 L CA 2.377 57.012 54.840 -0.342 0.000 0.749 195 L CB -1.172 40.680 42.059 -0.345 0.000 0.907 195 L HN 0.381 nan 8.230 nan 0.000 0.439 196 K N -0.389 119.751 120.400 -0.433 0.000 2.015 196 K HA -0.265 4.055 4.320 -0.001 0.000 0.216 196 K C 1.682 178.221 176.600 -0.102 0.000 1.052 196 K CA 2.282 58.430 56.287 -0.232 0.000 0.937 196 K CB -0.368 31.947 32.500 -0.308 0.000 0.719 196 K HN 0.370 nan 8.250 nan 0.000 0.446 197 D N -0.930 119.414 120.400 -0.094 0.000 2.311 197 D HA -0.077 4.563 4.640 -0.001 0.000 0.212 197 D C 1.098 177.383 176.300 -0.026 0.000 0.972 197 D CA 1.446 55.439 54.000 -0.011 0.000 0.887 197 D CB -0.100 40.750 40.800 0.083 0.000 0.915 197 D HN 0.652 nan 8.370 nan 0.000 0.497 198 G N -0.404 108.349 108.800 -0.078 0.000 2.132 198 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.234 198 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.234 198 G C 1.128 175.994 174.900 -0.057 0.000 0.989 198 G CA 0.652 45.713 45.100 -0.065 0.000 0.676 198 G HN 0.525 nan 8.290 nan 0.000 0.522 199 A N -0.587 122.185 122.820 -0.080 0.000 1.970 199 A HA 0.603 4.923 4.320 -0.001 0.000 0.216 199 A C 1.613 179.146 177.584 -0.085 0.000 1.170 199 A CA 2.085 54.094 52.037 -0.047 0.000 0.645 199 A CB 0.032 19.029 19.000 -0.005 0.000 0.816 199 A HN 1.924 nan 8.150 nan 0.000 0.447 200 G N -1.896 106.813 108.800 -0.152 0.000 2.574 200 G HA2 0.459 4.419 3.960 -0.001 0.000 0.299 200 G HA3 0.459 4.419 3.960 -0.001 0.000 0.299 200 G C -0.545 174.272 174.900 -0.138 0.000 1.298 200 G CA -0.174 44.833 45.100 -0.154 0.000 0.952 200 G HN 0.031 nan 8.290 nan 0.000 0.477 201 D N -0.990 119.333 120.400 -0.128 0.000 2.333 201 D HA 0.048 4.687 4.640 -0.001 0.000 0.208 201 D C 0.451 176.781 176.300 0.050 0.000 0.984 201 D CA 0.902 54.873 54.000 -0.048 0.000 0.873 201 D CB 1.361 42.054 40.800 -0.178 0.000 0.935 201 D HN 0.146 nan 8.370 nan 0.000 0.521 202 V N -0.257 119.579 119.914 -0.131 0.000 3.120 202 V HA 0.651 4.771 4.120 -0.001 0.000 0.303 202 V C -1.924 173.892 176.094 -0.463 0.000 1.238 202 V CA -0.760 61.403 62.300 -0.228 0.000 1.008 202 V CB 2.243 33.920 31.823 -0.243 0.000 1.064 202 V HN -0.028 nan 8.190 nan 0.000 0.434 203 A N 5.015 127.558 122.820 -0.462 0.000 2.332 203 A HA 0.826 5.145 4.320 -0.001 0.000 0.300 203 A C -1.266 176.084 177.584 -0.391 0.000 1.153 203 A CA -0.342 51.467 52.037 -0.380 0.000 0.764 203 A CB 0.710 19.636 19.000 -0.124 0.000 1.174 203 A HN 0.768 nan 8.150 nan 0.000 0.467 204 F N 3.291 123.217 119.950 -0.041 0.000 2.377 204 F HA 0.443 4.969 4.527 -0.001 0.000 0.360 204 F C 0.864 176.749 175.800 0.141 0.000 1.147 204 F CA -0.076 57.957 58.000 0.056 0.000 1.170 204 F CB 0.706 39.728 39.000 0.037 0.000 1.339 204 F HN 0.519 nan 8.300 nan 0.000 0.552 205 V N 0.144 120.242 119.914 0.308 0.000 3.426 205 V HA 0.698 4.817 4.120 -0.001 0.000 0.305 205 V C -0.656 175.629 176.094 0.318 0.000 1.350 205 V CA -1.258 61.263 62.300 0.367 0.000 1.013 205 V CB 1.775 33.762 31.823 0.274 0.000 1.191 205 V HN 0.452 nan 8.190 nan 0.000 0.479 206 K N -0.652 119.823 120.400 0.125 0.000 2.306 206 K HA 0.503 4.822 4.320 -0.001 0.000 0.236 206 K C 1.174 177.735 176.600 -0.065 0.000 1.013 206 K CA -0.016 56.280 56.287 0.014 0.000 0.857 206 K CB 1.062 33.399 32.500 -0.271 0.000 1.214 206 K HN 0.892 nan 8.250 nan 0.000 0.449 207 H N -0.052 118.945 119.070 -0.122 0.000 2.457 207 H HA -0.112 4.443 4.556 -0.001 0.000 0.297 207 H C 0.971 176.165 175.328 -0.223 0.000 1.092 207 H CA 1.996 57.886 56.048 -0.264 0.000 1.309 207 H CB -0.231 29.126 29.762 -0.675 0.000 1.382 207 H HN 0.656 nan 8.280 nan 0.000 0.535 208 S N -0.019 115.270 115.700 -0.684 0.000 2.524 208 S HA -0.009 4.461 4.470 -0.001 0.000 0.216 208 S C 1.784 176.238 174.600 -0.242 0.000 0.987 208 S CA 0.390 58.337 58.200 -0.420 0.000 0.909 208 S CB -0.239 62.581 63.200 -0.633 0.000 0.781 208 S HN 0.390 nan 8.310 nan 0.000 0.521 209 T N 3.360 117.716 114.554 -0.330 0.000 2.635 209 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 209 T C 1.582 175.963 174.700 -0.532 0.000 1.040 209 T CA 1.743 63.636 62.100 -0.343 0.000 1.156 209 T CB -0.564 68.167 68.868 -0.228 0.000 0.863 209 T HN 0.470 nan 8.240 nan 0.000 0.430 210 I N 0.062 120.226 120.570 -0.677 0.000 2.226 210 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 210 I C 1.824 177.481 176.117 -0.766 0.000 1.100 210 I CA 1.524 62.196 61.300 -1.047 0.000 1.374 210 I CB -0.163 37.262 38.000 -0.957 0.000 1.057 210 I HN 0.141 nan 8.210 nan 0.000 0.413 211 F N 1.273 121.015 119.950 -0.346 0.000 2.250 211 F HA -0.194 4.332 4.527 -0.001 0.000 0.301 211 F C 2.405 178.064 175.800 -0.234 0.000 1.077 211 F CA 1.374 59.233 58.000 -0.234 0.000 1.348 211 F CB -0.577 38.319 39.000 -0.173 0.000 1.040 211 F HN 0.145 nan 8.300 nan 0.000 0.509 212 E N -0.446 119.671 120.200 -0.137 0.000 2.285 212 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 212 E C 1.419 177.921 176.600 -0.163 0.000 0.997 212 E CA 0.617 56.933 56.400 -0.141 0.000 0.845 212 E CB -0.119 29.485 29.700 -0.160 0.000 0.782 212 E HN 0.500 nan 8.360 nan 0.000 0.491 213 N N -0.184 118.346 118.700 -0.283 0.000 2.332 213 N HA 0.111 4.851 4.740 -0.001 0.000 0.190 213 N C -0.068 175.348 175.510 -0.157 0.000 1.117 213 N CA 0.240 53.162 53.050 -0.214 0.000 0.883 213 N CB 1.232 39.557 38.487 -0.270 0.000 1.089 213 N HN 0.038 nan 8.380 nan 0.000 0.480 214 L N 1.139 122.225 121.223 -0.228 0.000 2.345 214 L HA 0.437 4.776 4.340 -0.001 0.000 0.274 214 L C 0.915 177.731 176.870 -0.090 0.000 0.999 214 L CA -0.366 54.390 54.840 -0.140 0.000 0.849 214 L CB 1.838 43.782 42.059 -0.191 0.000 1.220 214 L HN -0.082 nan 8.230 nan 0.000 0.422 215 A N 3.087 125.885 122.820 -0.036 0.000 2.067 215 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 215 A C 0.635 178.226 177.584 0.012 0.000 1.158 215 A CA 0.955 52.989 52.037 -0.006 0.000 0.661 215 A CB -0.421 18.577 19.000 -0.003 0.000 0.801 215 A HN 0.787 nan 8.150 nan 0.000 0.452 216 N N -0.844 117.861 118.700 0.008 0.000 2.408 216 N HA 0.282 5.021 4.740 -0.001 0.000 0.280 216 N C 0.517 176.041 175.510 0.024 0.000 1.002 216 N CA -0.474 52.589 53.050 0.022 0.000 0.907 216 N CB 1.635 40.136 38.487 0.024 0.000 1.161 216 N HN 0.193 nan 8.380 nan 0.000 0.488 217 K N 2.114 122.538 120.400 0.040 0.000 2.113 217 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 217 K C 1.610 178.236 176.600 0.043 0.000 1.047 217 K CA 1.476 57.791 56.287 0.047 0.000 0.928 217 K CB -0.140 32.396 32.500 0.060 0.000 0.716 217 K HN 0.689 nan 8.250 nan 0.000 0.446 218 A N 1.759 124.603 122.820 0.040 0.000 1.883 218 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 218 A C 1.763 179.382 177.584 0.060 0.000 1.186 218 A CA 2.092 54.154 52.037 0.042 0.000 0.624 218 A CB -0.510 18.511 19.000 0.034 0.000 0.822 218 A HN 0.431 nan 8.150 nan 0.000 0.444 219 D N -0.741 119.700 120.400 0.068 0.000 2.103 219 D HA -0.089 4.551 4.640 -0.001 0.000 0.199 219 D C 2.153 178.565 176.300 0.187 0.000 0.978 219 D CA 0.975 55.047 54.000 0.119 0.000 0.829 219 D CB -0.349 40.513 40.800 0.103 0.000 0.981 219 D HN 0.430 nan 8.370 nan 0.000 0.464 220 R N 0.829 121.378 120.500 0.081 0.000 2.193 220 R HA -0.106 4.233 4.340 -0.001 0.000 0.229 220 R C 1.381 177.767 176.300 0.143 0.000 1.110 220 R CA 0.751 56.875 56.100 0.039 0.000 0.988 220 R CB -0.099 30.112 30.300 -0.148 0.000 0.871 220 R HN 0.126 nan 8.270 nan 0.000 0.458 221 D N 0.475 120.939 120.400 0.106 0.000 2.309 221 D HA -0.085 4.554 4.640 -0.001 0.000 0.212 221 D C 0.896 177.242 176.300 0.075 0.000 0.968 221 D CA 0.835 54.882 54.000 0.079 0.000 0.882 221 D CB -0.180 40.649 40.800 0.049 0.000 0.918 221 D HN 0.128 nan 8.370 nan 0.000 0.503 222 N N -0.157 118.609 118.700 0.111 0.000 2.370 222 N HA -0.027 4.713 4.740 -0.001 0.000 0.198 222 N C -0.579 174.764 175.510 -0.279 0.000 1.156 222 N CA 0.221 53.232 53.050 -0.065 0.000 0.839 222 N CB 0.290 38.711 38.487 -0.109 0.000 0.989 222 N HN 0.251 nan 8.380 nan 0.000 0.468 223 Y N -0.016 120.275 120.300 -0.015 0.000 2.605 223 Y HA 0.459 5.009 4.550 -0.001 0.000 0.343 223 Y C 0.342 176.224 175.900 -0.031 0.000 1.036 223 Y CA -0.909 57.182 58.100 -0.014 0.000 1.065 223 Y CB 1.739 40.215 38.460 0.027 0.000 1.288 223 Y HN -0.172 nan 8.280 nan 0.000 0.481 224 E N 0.550 120.819 120.200 0.115 0.000 2.458 224 E HA 0.626 4.975 4.350 -0.001 0.000 0.278 224 E C -1.765 174.861 176.600 0.043 0.000 1.004 224 E CA -0.982 55.444 56.400 0.043 0.000 0.823 224 E CB 2.894 32.576 29.700 -0.031 0.000 1.396 224 E HN 0.367 nan 8.360 nan 0.000 0.463 225 L N 1.381 122.623 121.223 0.031 0.000 2.342 225 L HA 0.525 4.864 4.340 -0.001 0.000 0.271 225 L C -0.805 176.068 176.870 0.004 0.000 1.008 225 L CA -0.907 53.960 54.840 0.045 0.000 0.818 225 L CB 1.215 43.330 42.059 0.093 0.000 1.296 225 L HN 0.274 nan 8.230 nan 0.000 0.427 226 L N 1.740 122.972 121.223 0.014 0.000 2.275 226 L HA 0.434 4.774 4.340 -0.001 0.000 0.288 226 L C -0.520 176.372 176.870 0.037 0.000 1.046 226 L CA -0.446 54.397 54.840 0.005 0.000 0.805 226 L CB 1.427 43.506 42.059 0.033 0.000 1.193 226 L HN 0.662 nan 8.230 nan 0.000 0.426 227 c N 2.752 121.359 118.600 0.012 0.000 2.349 227 c HA 0.305 4.875 4.570 -0.001 0.000 0.361 227 c C 1.887 175.982 174.090 0.007 0.000 1.189 227 c CA -0.818 55.510 56.329 -0.002 0.000 2.155 227 c CB 1.211 43.703 42.510 -0.030 0.000 2.336 227 c HN 0.809 nan 8.230 nan 0.000 0.540 228 L N 1.323 122.538 121.223 -0.013 0.000 2.362 228 L HA -0.088 4.251 4.340 -0.001 0.000 0.219 228 L C 1.573 178.441 176.870 -0.003 0.000 1.134 228 L CA 1.259 56.099 54.840 -0.001 0.000 0.807 228 L CB -0.421 41.624 42.059 -0.023 0.000 0.927 228 L HN 0.806 nan 8.230 nan 0.000 0.447 229 D N -1.587 118.804 120.400 -0.015 0.000 2.538 229 D HA -0.070 4.570 4.640 -0.001 0.000 0.234 229 D C -0.012 176.286 176.300 -0.002 0.000 1.191 229 D CA -0.317 53.675 54.000 -0.013 0.000 0.828 229 D CB -0.618 40.167 40.800 -0.024 0.000 0.981 229 D HN 0.067 nan 8.370 nan 0.000 0.490 230 N N 0.347 119.054 118.700 0.012 0.000 2.716 230 N HA -0.172 4.567 4.740 -0.001 0.000 0.250 230 N C -0.418 175.094 175.510 0.003 0.000 1.033 230 N CA 1.565 54.628 53.050 0.021 0.000 0.727 230 N CB -1.802 36.703 38.487 0.029 0.000 0.950 230 N HN 0.731 nan 8.380 nan 0.000 0.541 231 T N -3.417 111.132 114.554 -0.009 0.000 2.864 231 T HA 0.734 5.084 4.350 -0.001 0.000 0.289 231 T C -0.046 174.634 174.700 -0.033 0.000 1.082 231 T CA -0.975 61.111 62.100 -0.023 0.000 1.009 231 T CB 2.674 71.529 68.868 -0.023 0.000 1.234 231 T HN 0.154 nan 8.240 nan 0.000 0.526 232 R N 0.164 120.639 120.500 -0.043 0.000 2.711 232 R HA 0.769 5.109 4.340 -0.001 0.000 0.284 232 R C -0.904 175.378 176.300 -0.030 0.000 0.968 232 R CA -0.955 55.116 56.100 -0.048 0.000 0.924 232 R CB 2.102 32.353 30.300 -0.081 0.000 1.162 232 R HN 0.622 nan 8.270 nan 0.000 0.465 233 K N 1.386 121.777 120.400 -0.015 0.000 2.444 233 K HA 0.478 4.798 4.320 -0.001 0.000 0.252 233 K C -2.753 173.859 176.600 0.021 0.000 0.993 233 K CA -2.102 54.184 56.287 -0.001 0.000 0.847 233 K CB 2.237 34.737 32.500 -0.001 0.000 1.340 233 K HN 0.203 nan 8.250 nan 0.000 0.446 234 P HA -0.047 nan 4.420 nan 0.000 0.271 234 P C 0.599 177.958 177.300 0.099 0.000 1.218 234 P CA -0.429 62.703 63.100 0.053 0.000 0.780 234 P CB 0.738 32.466 31.700 0.047 0.000 0.901 235 V N -0.400 119.578 119.914 0.108 0.000 2.794 235 V HA -0.251 3.869 4.120 -0.001 0.000 0.260 235 V C 1.094 177.430 176.094 0.403 0.000 1.103 235 V CA 1.974 64.368 62.300 0.157 0.000 1.125 235 V CB -1.308 30.476 31.823 -0.065 0.000 0.702 235 V HN 0.356 nan 8.190 nan 0.000 0.494 236 D N 0.597 121.201 120.400 0.340 0.000 2.277 236 D HA -0.023 4.617 4.640 -0.001 0.000 0.208 236 D C 1.679 178.010 176.300 0.051 0.000 0.962 236 D CA 1.047 55.267 54.000 0.366 0.000 0.865 236 D CB -0.058 40.870 40.800 0.213 0.000 0.939 236 D HN 0.677 nan 8.370 nan 0.000 0.510 237 E N -0.283 119.928 120.200 0.018 0.000 2.411 237 E HA 0.015 4.365 4.350 -0.001 0.000 0.204 237 E C 0.503 177.020 176.600 -0.137 0.000 1.059 237 E CA -0.270 56.048 56.400 -0.136 0.000 1.112 237 E CB 0.007 29.670 29.700 -0.061 0.000 1.168 237 E HN 0.555 nan 8.360 nan 0.000 0.445 238 Y N 0.188 120.530 120.300 0.070 0.000 2.298 238 Y HA -0.194 4.356 4.550 -0.001 0.000 0.287 238 Y C 1.617 177.485 175.900 -0.053 0.000 1.164 238 Y CA 0.716 58.845 58.100 0.049 0.000 1.229 238 Y CB -0.485 38.051 38.460 0.127 0.000 0.977 238 Y HN -0.113 nan 8.280 nan 0.000 0.538 239 K N 0.242 120.404 120.400 -0.396 0.000 2.113 239 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 239 K C 0.641 177.181 176.600 -0.101 0.000 1.047 239 K CA 1.698 57.804 56.287 -0.303 0.000 0.928 239 K CB -0.176 32.132 32.500 -0.319 0.000 0.716 239 K HN 0.486 nan 8.250 nan 0.000 0.446 240 D N -0.975 119.349 120.400 -0.127 0.000 2.462 240 D HA 0.060 4.699 4.640 -0.001 0.000 0.221 240 D C -0.561 175.652 176.300 -0.145 0.000 1.173 240 D CA 0.164 54.082 54.000 -0.136 0.000 0.831 240 D CB 0.553 41.288 40.800 -0.109 0.000 1.001 240 D HN 0.053 nan 8.370 nan 0.000 0.499 241 c N 2.656 121.194 118.600 -0.103 0.000 3.432 241 c HA 0.183 4.753 4.570 -0.001 0.000 0.242 241 c C -0.822 173.293 174.090 0.042 0.000 1.152 241 c CA -0.456 55.836 56.329 -0.062 0.000 1.242 241 c CB -0.861 41.648 42.510 -0.001 0.000 1.802 241 c HN 0.418 nan 8.230 nan 0.000 0.577 242 H N 1.115 120.181 119.070 -0.006 0.000 2.980 242 H HA 0.433 4.989 4.556 -0.001 0.000 0.367 242 H C -0.111 175.256 175.328 0.066 0.000 1.206 242 H CA -0.850 55.230 56.048 0.053 0.000 1.126 242 H CB 0.897 30.658 29.762 -0.002 0.000 1.838 242 H HN 0.270 nan 8.280 nan 0.000 0.552 243 L N 0.289 121.664 121.223 0.254 0.000 2.270 243 L HA 0.348 4.688 4.340 -0.001 0.000 0.210 243 L C 0.934 177.924 176.870 0.201 0.000 1.104 243 L CA 1.141 56.082 54.840 0.168 0.000 0.804 243 L CB -0.108 42.060 42.059 0.183 0.000 0.937 243 L HN 0.799 nan 8.230 nan 0.000 0.450 244 A N -0.619 122.435 122.820 0.390 0.000 2.522 244 A HA 0.378 4.697 4.320 -0.001 0.000 0.291 244 A C -1.588 176.154 177.584 0.264 0.000 1.039 244 A CA -0.535 51.682 52.037 0.300 0.000 0.643 244 A CB 0.956 20.005 19.000 0.081 0.000 1.310 244 A HN 0.020 nan 8.150 nan 0.000 0.436 245 Q N 0.520 120.378 119.800 0.098 0.000 2.307 245 Q HA 0.623 4.963 4.340 -0.001 0.000 0.262 245 Q C -0.806 175.058 176.000 -0.227 0.000 0.961 245 Q CA -0.656 55.096 55.803 -0.086 0.000 0.882 245 Q CB 1.432 30.087 28.738 -0.138 0.000 1.264 245 Q HN 1.463 nan 8.270 nan 0.000 0.446 246 V N 1.401 121.099 119.914 -0.359 0.000 2.864 246 V HA 0.743 4.862 4.120 -0.001 0.000 0.314 246 V C -2.711 173.146 176.094 -0.394 0.000 1.073 246 V CA -2.780 59.227 62.300 -0.489 0.000 0.956 246 V CB 1.354 32.802 31.823 -0.624 0.000 1.023 246 V HN 0.717 nan 8.190 nan 0.000 0.435 247 P HA 0.242 nan 4.420 nan 0.000 0.270 247 P C -0.027 177.392 177.300 0.198 0.000 1.223 247 P CA 0.182 63.283 63.100 0.002 0.000 0.785 247 P CB 0.381 32.104 31.700 0.038 0.000 0.923 248 S N 0.743 116.680 115.700 0.394 0.000 2.573 248 S HA 0.031 4.500 4.470 -0.001 0.000 0.277 248 S C 0.324 175.329 174.600 0.675 0.000 1.346 248 S CA -0.320 58.279 58.200 0.666 0.000 1.034 248 S CB -0.095 63.449 63.200 0.573 0.000 0.879 248 S HN 0.384 nan 8.310 nan 0.000 0.528 249 E N 0.780 121.407 120.200 0.712 0.000 2.373 249 E HA 0.343 4.692 4.350 -0.001 0.000 0.263 249 E C 0.055 176.943 176.600 0.481 0.000 1.073 249 E CA -0.024 56.706 56.400 0.550 0.000 0.894 249 E CB 1.153 31.159 29.700 0.509 0.000 1.008 249 E HN 0.511 nan 8.360 nan 0.000 0.420 250 T N -0.001 114.776 114.554 0.371 0.000 2.843 250 T HA 0.308 4.658 4.350 -0.001 0.000 0.302 250 T C -1.213 173.640 174.700 0.255 0.000 1.232 250 T CA -0.694 61.590 62.100 0.307 0.000 1.009 250 T CB 1.365 70.311 68.868 0.129 0.000 1.254 250 T HN 0.127 nan 8.240 nan 0.000 0.504 251 V N 3.920 123.994 119.914 0.268 0.000 2.461 251 V HA 0.538 4.658 4.120 -0.001 0.000 0.275 251 V C 0.665 176.807 176.094 0.081 0.000 1.047 251 V CA -0.378 62.054 62.300 0.220 0.000 0.955 251 V CB 0.742 32.749 31.823 0.307 0.000 0.988 251 V HN 0.766 nan 8.190 nan 0.000 0.471 252 V N 2.196 122.121 119.914 0.019 0.000 2.994 252 V HA 1.092 5.212 4.120 -0.001 0.000 0.318 252 V C -0.035 176.029 176.094 -0.050 0.000 1.085 252 V CA -0.415 61.878 62.300 -0.013 0.000 0.998 252 V CB 1.592 33.417 31.823 0.004 0.000 1.063 252 V HN 1.222 nan 8.190 nan 0.000 0.447 253 A N 2.060 124.861 122.820 -0.031 0.000 2.581 253 A HA 0.760 5.079 4.320 -0.001 0.000 0.290 253 A C -0.454 177.117 177.584 -0.020 0.000 1.119 253 A CA -1.204 50.808 52.037 -0.042 0.000 0.670 253 A CB 1.230 20.213 19.000 -0.028 0.000 1.280 253 A HN 0.893 nan 8.150 nan 0.000 0.425 254 R N 0.557 121.042 120.500 -0.025 0.000 2.623 254 R HA 0.233 4.572 4.340 -0.001 0.000 0.271 254 R C 0.905 177.203 176.300 -0.003 0.000 1.043 254 R CA 0.421 56.510 56.100 -0.018 0.000 1.083 254 R CB 0.486 30.772 30.300 -0.023 0.000 0.974 254 R HN 0.720 nan 8.270 nan 0.000 0.436 255 S N 2.002 117.703 115.700 0.002 0.000 2.400 255 S HA -0.102 4.368 4.470 -0.001 0.000 0.232 255 S C 0.708 175.315 174.600 0.011 0.000 1.025 255 S CA 1.336 59.545 58.200 0.016 0.000 0.993 255 S CB 0.116 63.326 63.200 0.017 0.000 0.808 255 S HN 0.499 nan 8.310 nan 0.000 0.478 256 M N -0.453 119.148 119.600 0.002 0.000 2.267 256 M HA 0.468 4.947 4.480 -0.001 0.000 0.289 256 M C 0.542 176.841 176.300 -0.002 0.000 1.043 256 M CA -0.186 55.116 55.300 0.002 0.000 0.928 256 M CB 2.319 34.918 32.600 -0.000 0.000 1.613 256 M HN 0.254 nan 8.290 nan 0.000 0.450 257 G N 1.449 110.251 108.800 0.003 0.000 2.147 257 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 257 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 257 G C 0.631 175.530 174.900 -0.002 0.000 1.005 257 G CA 0.342 45.443 45.100 0.001 0.000 0.713 257 G HN 1.037 nan 8.290 nan 0.000 0.515 258 G N -0.310 108.491 108.800 0.002 0.000 2.650 258 G HA2 0.245 4.205 3.960 -0.001 0.000 0.214 258 G HA3 0.245 4.205 3.960 -0.001 0.000 0.214 258 G C 1.033 175.935 174.900 0.005 0.000 1.136 258 G CA 1.005 46.104 45.100 -0.003 0.000 0.789 258 G HN 1.081 nan 8.290 nan 0.000 0.536 259 K N -0.108 120.303 120.400 0.019 0.000 3.341 259 K HA -0.216 4.103 4.320 -0.001 0.000 0.305 259 K C 1.774 178.410 176.600 0.059 0.000 1.270 259 K CA 0.906 57.214 56.287 0.034 0.000 0.897 259 K CB -1.099 31.416 32.500 0.024 0.000 1.264 259 K HN 0.682 nan 8.250 nan 0.000 0.468 260 E N 1.175 121.412 120.200 0.061 0.000 2.086 260 E HA -0.292 4.058 4.350 -0.001 0.000 0.200 260 E C 1.416 178.106 176.600 0.148 0.000 1.012 260 E CA 2.310 58.766 56.400 0.093 0.000 0.812 260 E CB -0.360 29.384 29.700 0.074 0.000 0.743 260 E HN 0.527 nan 8.360 nan 0.000 0.453 261 D N 0.716 121.195 120.400 0.131 0.000 2.133 261 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 261 D C 2.162 178.584 176.300 0.203 0.000 0.997 261 D CA 1.390 55.496 54.000 0.176 0.000 0.840 261 D CB -0.176 40.699 40.800 0.124 0.000 0.947 261 D HN 0.217 nan 8.370 nan 0.000 0.452 262 L N 0.102 121.407 121.223 0.138 0.000 2.141 262 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 262 L C 2.041 178.989 176.870 0.131 0.000 1.094 262 L CA 1.246 56.154 54.840 0.113 0.000 0.763 262 L CB -0.279 41.826 42.059 0.077 0.000 0.908 262 L HN 0.213 nan 8.230 nan 0.000 0.437 263 I N -1.632 119.034 120.570 0.159 0.000 2.179 263 I HA -0.333 3.837 4.170 -0.001 0.000 0.242 263 I C 2.373 178.618 176.117 0.213 0.000 1.088 263 I CA 1.761 63.176 61.300 0.192 0.000 1.357 263 I CB -0.659 37.446 38.000 0.175 0.000 1.051 263 I HN 0.580 nan 8.210 nan 0.000 0.409 264 W N 2.667 124.016 121.300 0.081 0.000 2.317 264 W HA -0.249 4.411 4.660 -0.001 0.000 0.318 264 W C 2.299 178.868 176.519 0.083 0.000 1.227 264 W CA 1.574 58.965 57.345 0.076 0.000 1.269 264 W CB -0.131 29.377 29.460 0.079 0.000 1.155 264 W HN 0.137 nan 8.180 nan 0.000 0.484 265 E N 0.990 121.144 120.200 -0.075 0.000 2.049 265 E HA -0.283 4.067 4.350 -0.001 0.000 0.198 265 E C 2.042 178.536 176.600 -0.177 0.000 1.007 265 E CA 1.734 58.023 56.400 -0.184 0.000 0.809 265 E CB -1.321 28.386 29.700 0.012 0.000 0.749 265 E HN 0.376 nan 8.360 nan 0.000 0.450 266 L N 0.922 122.116 121.223 -0.048 0.000 2.013 266 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 266 L C 2.318 179.179 176.870 -0.015 0.000 1.073 266 L CA 1.648 56.491 54.840 0.005 0.000 0.753 266 L CB -0.573 41.538 42.059 0.087 0.000 0.890 266 L HN 0.080 nan 8.230 nan 0.000 0.432 267 L N -0.668 120.481 121.223 -0.123 0.000 2.156 267 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 267 L C 2.331 179.035 176.870 -0.277 0.000 1.095 267 L CA 0.910 55.578 54.840 -0.286 0.000 0.770 267 L CB -0.725 40.964 42.059 -0.616 0.000 0.914 267 L HN 0.401 nan 8.230 nan 0.000 0.439 268 N N 0.477 118.840 118.700 -0.562 0.000 2.062 268 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 268 N C 1.904 177.280 175.510 -0.224 0.000 1.042 268 N CA 1.487 54.169 53.050 -0.614 0.000 0.845 268 N CB -0.031 37.829 38.487 -1.045 0.000 1.024 268 N HN 0.211 nan 8.380 nan 0.000 0.424 269 Q N -0.060 119.647 119.800 -0.156 0.000 2.181 269 Q HA 0.018 4.358 4.340 -0.001 0.000 0.205 269 Q C 1.981 178.050 176.000 0.115 0.000 0.980 269 Q CA 1.759 57.562 55.803 -0.001 0.000 0.862 269 Q CB -0.243 28.531 28.738 0.059 0.000 0.905 269 Q HN 0.463 nan 8.270 nan 0.000 0.429 270 A N 1.243 124.150 122.820 0.145 0.000 1.858 270 A HA -0.299 4.020 4.320 -0.001 0.000 0.216 270 A C 2.084 179.807 177.584 0.232 0.000 1.190 270 A CA 1.799 54.026 52.037 0.318 0.000 0.617 270 A CB -0.804 18.406 19.000 0.350 0.000 0.827 270 A HN 0.569 nan 8.150 nan 0.000 0.443 271 Q N -0.424 119.465 119.800 0.148 0.000 2.124 271 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 271 Q C 1.906 177.911 176.000 0.009 0.000 0.977 271 Q CA 1.695 57.568 55.803 0.117 0.000 0.850 271 Q CB -0.530 28.309 28.738 0.168 0.000 0.901 271 Q HN 0.792 nan 8.270 nan 0.000 0.429 272 E N 0.366 120.517 120.200 -0.083 0.000 2.085 272 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 272 E C 1.728 178.062 176.600 -0.443 0.000 0.994 272 E CA 1.461 57.703 56.400 -0.264 0.000 0.801 272 E CB 0.011 29.489 29.700 -0.369 0.000 0.743 272 E HN 0.603 nan 8.360 nan 0.000 0.453 273 H N -2.155 116.770 119.070 -0.240 0.000 2.553 273 H HA 0.064 4.620 4.556 -0.001 0.000 0.276 273 H C 0.379 175.219 175.328 -0.814 0.000 0.979 273 H CA 0.676 56.359 56.048 -0.609 0.000 1.268 273 H CB 0.455 29.649 29.762 -0.946 0.000 1.450 273 H HN 0.196 nan 8.280 nan 0.000 0.527 274 F N 0.174 120.219 119.950 0.159 0.000 2.815 274 F HA 0.362 4.889 4.527 -0.001 0.000 0.335 274 F C 1.400 177.181 175.800 -0.032 0.000 1.179 274 F CA -0.515 57.537 58.000 0.087 0.000 1.204 274 F CB 0.277 39.418 39.000 0.235 0.000 1.050 274 F HN -0.041 nan 8.300 nan 0.000 0.510 275 G N 0.220 109.085 108.800 0.109 0.000 2.468 275 G HA2 0.125 4.084 3.960 -0.001 0.000 0.264 275 G HA3 0.125 4.084 3.960 -0.001 0.000 0.264 275 G C -0.354 174.635 174.900 0.149 0.000 1.460 275 G CA -0.594 44.608 45.100 0.169 0.000 1.060 275 G HN 0.093 nan 8.290 nan 0.000 0.543 276 K N 0.857 121.301 120.400 0.073 0.000 2.419 276 K HA 0.128 4.448 4.320 -0.001 0.000 0.282 276 K C -0.118 176.475 176.600 -0.012 0.000 1.056 276 K CA 0.567 56.830 56.287 -0.040 0.000 1.035 276 K CB -0.158 32.230 32.500 -0.187 0.000 0.921 276 K HN 0.450 nan 8.250 nan 0.000 0.472 277 D N 3.080 123.471 120.400 -0.015 0.000 2.945 277 D HA -0.202 4.438 4.640 -0.001 0.000 0.225 277 D C 0.240 176.541 176.300 0.003 0.000 1.158 277 D CA 0.678 54.672 54.000 -0.009 0.000 0.805 277 D CB -0.287 40.507 40.800 -0.010 0.000 1.098 277 D HN 0.600 nan 8.370 nan 0.000 0.426 278 K N -0.285 120.122 120.400 0.012 0.000 2.067 278 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 278 K C 1.226 177.838 176.600 0.020 0.000 1.048 278 K CA 0.590 56.878 56.287 0.001 0.000 0.954 278 K CB 0.291 32.775 32.500 -0.025 0.000 0.737 278 K HN 0.223 nan 8.250 nan 0.000 0.444 279 S N -0.424 115.316 115.700 0.067 0.000 2.599 279 S HA 0.358 4.827 4.470 -0.001 0.000 0.287 279 S C 0.066 174.721 174.600 0.093 0.000 1.105 279 S CA -0.703 57.564 58.200 0.111 0.000 0.899 279 S CB 1.602 64.948 63.200 0.242 0.000 1.100 279 S HN 0.038 nan 8.310 nan 0.000 0.482 280 K N 0.965 121.417 120.400 0.086 0.000 2.354 280 K HA 0.225 4.544 4.320 -0.001 0.000 0.194 280 K C 1.041 177.677 176.600 0.060 0.000 1.045 280 K CA -0.082 56.235 56.287 0.050 0.000 1.026 280 K CB 0.155 32.680 32.500 0.041 0.000 0.866 280 K HN 0.444 nan 8.250 nan 0.000 0.530 281 E N 0.177 120.448 120.200 0.120 0.000 2.230 281 E HA 0.046 4.396 4.350 -0.001 0.000 0.192 281 E C -0.628 175.948 176.600 -0.041 0.000 0.987 281 E CA 0.559 57.028 56.400 0.116 0.000 0.841 281 E CB 0.359 30.196 29.700 0.228 0.000 0.783 281 E HN 0.054 nan 8.360 nan 0.000 0.481 282 F N 0.104 119.925 119.950 -0.215 0.000 2.635 282 F HA 0.268 4.795 4.527 -0.000 0.000 0.314 282 F C -1.707 174.006 175.800 -0.145 0.000 1.119 282 F CA -0.801 56.915 58.000 -0.474 0.000 1.000 282 F CB 1.313 39.549 39.000 -1.273 0.000 1.278 282 F HN -0.376 nan 8.300 nan 0.000 0.446 283 Q N 5.468 124.636 119.800 -1.054 0.000 2.309 283 Q HA 0.413 4.753 4.340 -0.001 0.000 0.270 283 Q C 0.027 175.345 176.000 -1.136 0.000 1.023 283 Q CA -0.581 54.789 55.803 -0.722 0.000 0.758 283 Q CB 2.075 30.585 28.738 -0.380 0.000 1.247 283 Q HN 0.769 nan 8.270 nan 0.000 0.455 284 L N 1.433 122.115 121.223 -0.901 0.000 2.291 284 L HA 0.144 4.484 4.340 -0.001 0.000 0.214 284 L C 0.125 176.474 176.870 -0.868 0.000 1.120 284 L CA 1.595 55.874 54.840 -0.934 0.000 0.799 284 L CB 0.130 41.584 42.059 -1.008 0.000 0.925 284 L HN 0.690 nan 8.230 nan 0.000 0.446 285 F N -0.856 118.901 119.950 -0.321 0.000 2.684 285 F HA 0.373 4.900 4.527 -0.001 0.000 0.298 285 F C 0.713 176.388 175.800 -0.208 0.000 1.120 285 F CA -0.018 57.833 58.000 -0.248 0.000 1.332 285 F CB -0.473 38.328 39.000 -0.332 0.000 0.986 285 F HN 0.099 nan 8.300 nan 0.000 0.524 286 S N -1.878 113.745 115.700 -0.127 0.000 2.643 286 S HA 0.724 5.193 4.470 -0.001 0.000 0.266 286 S C -0.832 173.677 174.600 -0.152 0.000 1.130 286 S CA -0.731 57.407 58.200 -0.103 0.000 0.817 286 S CB 1.862 65.001 63.200 -0.101 0.000 1.107 286 S HN 0.008 nan 8.310 nan 0.000 0.471 287 S N 0.476 116.117 115.700 -0.098 0.000 2.580 287 S HA 0.596 5.066 4.470 -0.001 0.000 0.281 287 S C -2.564 171.974 174.600 -0.103 0.000 1.129 287 S CA -0.748 57.404 58.200 -0.080 0.000 0.862 287 S CB 1.658 64.877 63.200 0.031 0.000 1.090 287 S HN 0.651 nan 8.310 nan 0.000 0.451 288 P HA 0.018 nan 4.420 nan 0.000 0.229 288 P C 0.550 177.669 177.300 -0.301 0.000 1.160 288 P CA 1.032 63.969 63.100 -0.273 0.000 0.777 288 P CB -0.235 31.242 31.700 -0.372 0.000 0.814 289 H N -0.615 118.424 119.070 -0.052 0.000 2.551 289 H HA 0.367 4.923 4.556 -0.001 0.000 0.266 289 H C 1.290 176.520 175.328 -0.162 0.000 0.977 289 H CA 0.656 56.649 56.048 -0.092 0.000 1.163 289 H CB 0.087 29.835 29.762 -0.023 0.000 1.381 289 H HN 0.251 nan 8.280 nan 0.000 0.581 290 G N -0.421 108.372 108.800 -0.011 0.000 2.361 290 G HA2 0.065 4.024 3.960 -0.001 0.000 0.305 290 G HA3 0.065 4.024 3.960 -0.001 0.000 0.305 290 G C -1.591 173.331 174.900 0.037 0.000 1.367 290 G CA -1.213 43.881 45.100 -0.010 0.000 0.951 290 G HN 0.045 nan 8.290 nan 0.000 0.615 291 K N 0.525 120.966 120.400 0.068 0.000 2.130 291 K HA 0.493 4.813 4.320 -0.001 0.000 0.268 291 K C -0.371 176.306 176.600 0.128 0.000 0.983 291 K CA -0.322 56.014 56.287 0.081 0.000 0.893 291 K CB 1.043 33.592 32.500 0.082 0.000 1.066 291 K HN 0.520 nan 8.250 nan 0.000 0.450 292 D N 1.068 121.540 120.400 0.120 0.000 2.911 292 D HA -0.197 4.442 4.640 -0.001 0.000 0.227 292 D C -0.489 175.899 176.300 0.147 0.000 1.164 292 D CA 0.881 54.977 54.000 0.160 0.000 0.782 292 D CB -1.308 39.617 40.800 0.208 0.000 1.094 292 D HN 0.412 nan 8.370 nan 0.000 0.425 293 L N 0.440 121.725 121.223 0.103 0.000 2.418 293 L HA 0.188 4.528 4.340 -0.001 0.000 0.274 293 L C 2.048 178.889 176.870 -0.049 0.000 1.135 293 L CA -0.231 54.648 54.840 0.065 0.000 0.870 293 L CB 0.453 42.557 42.059 0.076 0.000 1.154 293 L HN 0.169 nan 8.230 nan 0.000 0.462 294 L N 1.609 122.752 121.223 -0.133 0.000 3.015 294 L HA -0.342 3.998 4.340 -0.001 0.000 0.389 294 L C -0.309 176.107 176.870 -0.757 0.000 0.737 294 L CA 1.440 55.968 54.840 -0.519 0.000 3.213 294 L CB -1.095 40.438 42.059 -0.876 0.000 0.600 294 L HN 0.427 nan 8.230 nan 0.000 0.774 295 F N -0.583 119.403 119.950 0.059 0.000 2.629 295 F HA 0.571 5.098 4.527 -0.001 0.000 0.316 295 F C 0.167 176.072 175.800 0.174 0.000 1.081 295 F CA -1.198 56.898 58.000 0.161 0.000 0.954 295 F CB 0.785 39.863 39.000 0.129 0.000 1.337 295 F HN -0.307 nan 8.300 nan 0.000 0.474 296 K N 0.913 121.564 120.400 0.419 0.000 2.298 296 K HA 0.131 4.451 4.320 -0.001 0.000 0.280 296 K C 0.080 176.807 176.600 0.211 0.000 1.032 296 K CA -0.042 56.411 56.287 0.277 0.000 0.958 296 K CB 0.847 33.504 32.500 0.261 0.000 0.978 296 K HN 0.539 nan 8.250 nan 0.000 0.472 297 D N 0.709 121.172 120.400 0.105 0.000 2.178 297 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 297 D C 1.434 177.663 176.300 -0.118 0.000 0.980 297 D CA 1.504 55.516 54.000 0.020 0.000 0.842 297 D CB 0.066 40.855 40.800 -0.019 0.000 0.948 297 D HN 0.575 nan 8.370 nan 0.000 0.472 298 S N -0.198 115.428 115.700 -0.124 0.000 2.481 298 S HA 0.129 4.599 4.470 -0.001 0.000 0.231 298 S C 1.168 175.663 174.600 -0.175 0.000 0.996 298 S CA 0.190 58.283 58.200 -0.179 0.000 0.942 298 S CB -0.219 62.831 63.200 -0.249 0.000 0.768 298 S HN 0.250 nan 8.310 nan 0.000 0.520 299 A N 1.434 124.098 122.820 -0.261 0.000 2.445 299 A HA 0.327 4.646 4.320 -0.001 0.000 0.242 299 A C 0.742 177.430 177.584 -1.494 0.000 1.075 299 A CA -0.139 51.438 52.037 -0.767 0.000 0.777 299 A CB 0.002 18.607 19.000 -0.657 0.000 1.013 299 A HN 0.585 nan 8.150 nan 0.000 0.493 300 H N 0.736 118.893 119.070 -1.522 0.000 2.755 300 H HA 0.330 4.886 4.556 -0.001 0.000 0.273 300 H C 0.917 175.268 175.328 -1.629 0.000 1.055 300 H CA 0.905 56.105 56.048 -1.413 0.000 1.191 300 H CB 0.980 30.270 29.762 -0.787 0.000 1.536 300 H HN 0.974 nan 8.280 nan 0.000 0.529 301 G N 0.063 107.676 108.800 -1.979 0.000 2.323 301 G HA2 0.278 4.237 3.960 -0.001 0.000 0.291 301 G HA3 0.278 4.237 3.960 -0.001 0.000 0.291 301 G C -2.033 172.144 174.900 -1.205 0.000 1.278 301 G CA -0.829 43.472 45.100 -1.331 0.000 0.860 301 G HN 0.003 nan 8.290 nan 0.000 0.504 302 F N -0.608 119.445 119.950 0.173 0.000 2.593 302 F HA 0.861 5.387 4.527 -0.001 0.000 0.320 302 F C 0.162 176.344 175.800 0.636 0.000 1.060 302 F CA -0.943 57.283 58.000 0.377 0.000 0.940 302 F CB 2.288 41.487 39.000 0.332 0.000 1.268 302 F HN 0.320 nan 8.300 nan 0.000 0.475 303 L N 1.497 123.159 121.223 0.731 0.000 2.408 303 L HA 0.455 4.795 4.340 -0.001 0.000 0.268 303 L C -0.480 176.531 176.870 0.234 0.000 0.986 303 L CA -1.018 54.075 54.840 0.422 0.000 0.820 303 L CB 2.350 44.557 42.059 0.246 0.000 1.303 303 L HN 0.548 nan 8.230 nan 0.000 0.411 304 K N 1.710 121.959 120.400 -0.252 0.000 2.322 304 K HA 0.359 4.678 4.320 -0.001 0.000 0.283 304 K C -0.797 175.733 176.600 -0.118 0.000 1.042 304 K CA -0.436 55.599 56.287 -0.419 0.000 0.958 304 K CB 1.242 33.139 32.500 -1.005 0.000 0.984 304 K HN 0.342 nan 8.250 nan 0.000 0.473 305 V N 6.783 126.695 119.914 -0.003 0.000 2.530 305 V HA 0.152 4.271 4.120 -0.001 0.000 0.282 305 V C -2.042 174.062 176.094 0.017 0.000 1.048 305 V CA -1.786 60.559 62.300 0.076 0.000 0.997 305 V CB 0.947 32.846 31.823 0.127 0.000 0.987 305 V HN 0.830 nan 8.190 nan 0.000 0.477 306 P HA 0.064 nan 4.420 nan 0.000 0.264 306 P C -1.661 175.653 177.300 0.023 0.000 1.183 306 P CA -0.874 62.233 63.100 0.011 0.000 0.763 306 P CB 0.090 31.808 31.700 0.031 0.000 0.807 307 P HA -0.221 nan 4.420 nan 0.000 0.217 307 P C 1.083 178.401 177.300 0.030 0.000 1.148 307 P CA 1.684 64.792 63.100 0.014 0.000 0.834 307 P CB 0.156 31.858 31.700 0.004 0.000 0.783 308 R N -1.120 119.399 120.500 0.033 0.000 2.193 308 R HA 0.103 4.442 4.340 -0.001 0.000 0.213 308 R C 1.678 178.012 176.300 0.056 0.000 1.055 308 R CA 0.379 56.503 56.100 0.040 0.000 0.995 308 R CB -1.265 29.056 30.300 0.034 0.000 0.893 308 R HN 0.104 nan 8.270 nan 0.000 0.459 309 M N 3.525 123.167 119.600 0.070 0.000 2.427 309 M HA 0.014 4.493 4.480 -0.001 0.000 0.345 309 M C -0.694 175.659 176.300 0.089 0.000 1.653 309 M CA 0.176 55.534 55.300 0.097 0.000 1.138 309 M CB 0.309 33.002 32.600 0.154 0.000 1.995 309 M HN 0.319 nan 8.290 nan 0.000 0.459 310 D N 2.675 123.122 120.400 0.077 0.000 2.388 310 D HA 0.414 5.054 4.640 -0.001 0.000 0.254 310 D C 0.913 177.205 176.300 -0.014 0.000 1.111 310 D CA -0.541 53.497 54.000 0.063 0.000 0.993 310 D CB 0.703 41.568 40.800 0.108 0.000 1.118 310 D HN 0.495 nan 8.370 nan 0.000 0.502 311 A N 0.551 123.289 122.820 -0.136 0.000 1.927 311 A HA -0.276 4.043 4.320 -0.001 0.000 0.220 311 A C 1.924 179.383 177.584 -0.207 0.000 1.185 311 A CA 1.800 53.710 52.037 -0.211 0.000 0.639 311 A CB -0.772 18.039 19.000 -0.316 0.000 0.820 311 A HN 0.628 nan 8.150 nan 0.000 0.451 312 K N -1.349 118.796 120.400 -0.426 0.000 2.155 312 K HA 0.028 4.347 4.320 -0.001 0.000 0.203 312 K C 2.036 178.633 176.600 -0.005 0.000 1.052 312 K CA 1.442 57.607 56.287 -0.204 0.000 0.948 312 K CB -0.208 32.155 32.500 -0.228 0.000 0.728 312 K HN 0.528 nan 8.250 nan 0.000 0.448 313 M N -0.702 118.910 119.600 0.020 0.000 2.254 313 M HA -0.145 4.335 4.480 -0.001 0.000 0.265 313 M C 2.004 178.375 176.300 0.118 0.000 1.066 313 M CA 1.355 56.700 55.300 0.074 0.000 1.123 313 M CB -0.179 32.465 32.600 0.073 0.000 1.388 313 M HN 0.139 nan 8.290 nan 0.000 0.425 314 Y N 1.044 121.355 120.300 0.018 0.000 2.163 314 Y HA -0.135 4.415 4.550 -0.001 0.000 0.288 314 Y C 1.825 177.781 175.900 0.093 0.000 1.136 314 Y CA 1.585 59.720 58.100 0.059 0.000 1.147 314 Y CB -0.094 38.404 38.460 0.063 0.000 0.987 314 Y HN 0.048 nan 8.280 nan 0.000 0.509 315 L N 0.028 121.420 121.223 0.281 0.000 2.291 315 L HA 0.100 4.439 4.340 -0.001 0.000 0.214 315 L C 1.120 178.093 176.870 0.172 0.000 1.120 315 L CA 0.624 55.618 54.840 0.256 0.000 0.799 315 L CB -1.140 41.065 42.059 0.244 0.000 0.925 315 L HN 0.498 nan 8.230 nan 0.000 0.446 316 G N -1.587 107.282 108.800 0.116 0.000 2.712 316 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.686 316 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.686 316 G C -0.183 174.806 174.900 0.149 0.000 1.321 316 G CA 0.008 45.178 45.100 0.117 0.000 0.813 316 G HN 0.113 nan 8.290 nan 0.000 0.599 317 Y N 0.396 120.730 120.300 0.058 0.000 2.128 317 Y HA -0.111 4.438 4.550 -0.001 0.000 0.284 317 Y C 2.663 178.610 175.900 0.078 0.000 1.154 317 Y CA 2.851 60.986 58.100 0.059 0.000 1.149 317 Y CB -0.072 38.413 38.460 0.041 0.000 0.976 317 Y HN 0.762 nan 8.280 nan 0.000 0.505 318 E N -1.245 118.923 120.200 -0.053 0.000 2.072 318 E HA -0.252 4.098 4.350 -0.001 0.000 0.191 318 E C 1.948 178.527 176.600 -0.035 0.000 0.985 318 E CA 1.316 57.642 56.400 -0.123 0.000 0.801 318 E CB -0.554 29.164 29.700 0.030 0.000 0.750 318 E HN 0.503 nan 8.360 nan 0.000 0.452 319 Y N 1.604 121.846 120.300 -0.097 0.000 2.145 319 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 319 Y C 2.199 178.051 175.900 -0.079 0.000 1.145 319 Y CA 0.678 58.737 58.100 -0.069 0.000 1.148 319 Y CB -0.531 37.915 38.460 -0.023 0.000 0.981 319 Y HN -0.183 nan 8.280 nan 0.000 0.507 320 V N -0.657 119.238 119.914 -0.032 0.000 2.343 320 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 320 V C 2.305 178.336 176.094 -0.106 0.000 1.051 320 V CA 2.410 64.675 62.300 -0.059 0.000 1.036 320 V CB -1.268 30.579 31.823 0.040 0.000 0.654 320 V HN 0.388 nan 8.190 nan 0.000 0.451 321 T N 0.394 114.822 114.554 -0.210 0.000 2.746 321 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 321 T C 2.080 176.700 174.700 -0.134 0.000 1.039 321 T CA 1.622 63.584 62.100 -0.229 0.000 1.142 321 T CB -0.422 68.154 68.868 -0.486 0.000 0.866 321 T HN 0.578 nan 8.240 nan 0.000 0.444 322 A N 1.179 123.936 122.820 -0.104 0.000 1.877 322 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 322 A C 2.283 179.792 177.584 -0.125 0.000 1.186 322 A CA 1.227 53.239 52.037 -0.042 0.000 0.620 322 A CB -0.782 18.255 19.000 0.061 0.000 0.822 322 A HN 0.518 nan 8.150 nan 0.000 0.443 323 I N -1.199 119.220 120.570 -0.251 0.000 2.226 323 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 323 I C 2.753 178.628 176.117 -0.404 0.000 1.100 323 I CA 1.423 62.457 61.300 -0.442 0.000 1.374 323 I CB -0.347 37.150 38.000 -0.839 0.000 1.057 323 I HN 0.330 nan 8.210 nan 0.000 0.413 324 R N 0.993 121.322 120.500 -0.284 0.000 2.080 324 R HA -0.186 4.154 4.340 -0.001 0.000 0.236 324 R C 2.177 178.437 176.300 -0.066 0.000 1.137 324 R CA 1.958 57.995 56.100 -0.105 0.000 0.943 324 R CB -0.235 30.076 30.300 0.017 0.000 0.846 324 R HN 0.375 nan 8.270 nan 0.000 0.431 325 N N 0.967 119.642 118.700 -0.043 0.000 2.166 325 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 325 N C 1.703 177.203 175.510 -0.016 0.000 1.019 325 N CA 0.805 53.872 53.050 0.029 0.000 0.856 325 N CB -0.442 38.105 38.487 0.100 0.000 0.993 325 N HN 0.126 nan 8.380 nan 0.000 0.426 326 L N 1.847 122.956 121.223 -0.190 0.000 1.971 326 L HA -0.154 4.186 4.340 -0.001 0.000 0.215 326 L C 1.940 178.619 176.870 -0.320 0.000 1.072 326 L CA 1.761 56.298 54.840 -0.506 0.000 0.758 326 L CB -0.405 41.396 42.059 -0.430 0.000 0.889 326 L HN 0.077 nan 8.230 nan 0.000 0.433 327 R N -0.728 119.665 120.500 -0.178 0.000 2.285 327 R HA -0.056 4.284 4.340 -0.001 0.000 0.213 327 R C 1.185 177.470 176.300 -0.024 0.000 1.068 327 R CA 0.823 56.873 56.100 -0.083 0.000 1.004 327 R CB -0.126 30.140 30.300 -0.058 0.000 0.873 327 R HN 0.447 nan 8.270 nan 0.000 0.467 328 E N -0.846 119.349 120.200 -0.008 0.000 2.511 328 E HA 0.103 4.453 4.350 -0.001 0.000 0.209 328 E C 1.010 177.653 176.600 0.072 0.000 0.986 328 E CA 0.437 56.859 56.400 0.037 0.000 0.974 328 E CB 1.189 30.917 29.700 0.047 0.000 1.030 328 E HN 0.393 nan 8.360 nan 0.000 0.490 329 G N 2.247 111.108 108.800 0.102 0.000 2.166 329 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 329 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 329 G C 0.442 175.512 174.900 0.283 0.000 0.986 329 G CA 0.884 46.151 45.100 0.279 0.000 0.683 329 G HN 0.210 nan 8.290 nan 0.000 0.527 330 T N 0.582 115.256 114.554 0.200 0.000 2.792 330 T HA 0.343 4.692 4.350 -0.001 0.000 0.286 330 T C 0.578 175.323 174.700 0.074 0.000 0.970 330 T CA 0.610 62.777 62.100 0.112 0.000 1.187 330 T CB 0.666 69.585 68.868 0.085 0.000 0.915 330 T HN 0.435 nan 8.240 nan 0.000 0.529 331 c N 6.039 124.624 118.600 -0.025 0.000 2.561 331 c HA 0.478 5.047 4.570 -0.001 0.000 0.319 331 c C -2.212 171.823 174.090 -0.092 0.000 1.198 331 c CA -1.887 54.359 56.329 -0.139 0.000 1.665 331 c CB 1.389 43.761 42.510 -0.229 0.000 2.258 331 c HN 0.599 nan 8.230 nan 0.000 0.493 332 P HA 0.044 nan 4.420 nan 0.000 0.258 332 P C 0.558 177.824 177.300 -0.058 0.000 1.172 332 P CA 1.369 64.429 63.100 -0.067 0.000 0.762 332 P CB 0.273 31.926 31.700 -0.078 0.000 0.764 333 E N 1.969 122.149 120.200 -0.035 0.000 3.611 333 E HA -0.146 4.203 4.350 -0.001 0.000 0.147 333 E C -0.801 175.789 176.600 -0.017 0.000 0.864 333 E CA 0.745 57.130 56.400 -0.026 0.000 2.862 333 E CB -1.518 28.162 29.700 -0.033 0.000 1.402 333 E HN 0.420 nan 8.360 nan 0.000 0.677 334 A N 0.000 122.807 122.820 -0.022 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 334 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 334 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486