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 2a8i_1_B DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGXGSNLNLL GEIECDASIX DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGXXXXXRI PPCFLVGEGA YRWAVDHGIP SCPPNIXTTR DATA SEQUENCE FSLAAFKRNK RKXXXXXXXX XXXXXXXXXX XXXXXXXXXX XLDTVGAVVV DATA SEQUENCE DHEGNVAAAV SSGGLALKHP GRVGQAALYG CGCWAENTGA HNPYSTAVST DATA SEQUENCE SGCGEHLVRT ILARECSHAL QAEDAHQALL ETXQNKFISS PFLASEDGVL DATA SEQUENCE GGVIVLRSCR CSAEPDXXXX KQTLLVEFLW SHTTESXCVG YXSAQDGKAK DATA SEQUENCE THISRLPPGA VAGQSVAIEG GVCRLE 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 41 G C 0.000 174.992 174.900 0.153 0.000 0.946 41 G CA 0.000 45.160 45.100 0.101 0.000 0.502 42 G N -1.045 107.843 108.800 0.148 0.000 2.347 42 G HA2 0.594 4.554 3.960 -0.001 0.000 0.303 42 G HA3 0.594 4.554 3.960 -0.001 0.000 0.303 42 G C -2.053 172.969 174.900 0.204 0.000 1.481 42 G CA -0.374 44.821 45.100 0.158 0.000 0.914 42 G HN 1.643 nan 8.290 nan 0.000 0.638 43 F N 0.171 120.138 119.950 0.028 0.000 2.588 43 F HA 0.815 5.342 4.527 -0.001 0.000 0.310 43 F C -0.899 174.900 175.800 -0.001 0.000 1.082 43 F CA -0.908 57.097 58.000 0.007 0.000 0.929 43 F CB 2.385 41.392 39.000 0.011 0.000 1.254 43 F HN 0.745 nan 8.300 nan 0.000 0.455 44 V N 6.768 126.227 119.914 -0.758 0.000 2.888 44 V HA 0.800 4.919 4.120 -0.001 0.000 0.309 44 V C -2.329 173.392 176.094 -0.621 0.000 1.114 44 V CA -0.638 61.391 62.300 -0.451 0.000 0.940 44 V CB 1.989 33.658 31.823 -0.258 0.000 1.021 44 V HN 0.842 nan 8.190 nan 0.000 0.426 45 L N 7.508 128.607 121.223 -0.205 0.000 2.410 45 L HA 0.927 5.267 4.340 -0.001 0.000 0.270 45 L C -0.825 176.047 176.870 0.003 0.000 0.983 45 L CA -0.179 54.635 54.840 -0.045 0.000 0.822 45 L CB 1.945 44.121 42.059 0.195 0.000 1.285 45 L HN 0.849 nan 8.230 nan 0.000 0.409 46 V N 1.418 121.322 119.914 -0.016 0.000 3.141 46 V HA 0.878 4.997 4.120 -0.001 0.000 0.312 46 V C -1.316 174.779 176.094 0.002 0.000 1.157 46 V CA -0.354 61.917 62.300 -0.048 0.000 1.041 46 V CB 1.929 33.684 31.823 -0.112 0.000 1.071 46 V HN 1.176 nan 8.190 nan 0.000 0.441 47 H N 0.697 119.750 119.070 -0.028 0.000 2.851 47 H HA 0.886 5.442 4.556 -0.001 0.000 0.372 47 H C -0.540 174.772 175.328 -0.028 0.000 1.158 47 H CA -0.447 55.571 56.048 -0.050 0.000 1.159 47 H CB 1.937 31.686 29.762 -0.021 0.000 1.757 47 H HN 1.087 nan 8.280 nan 0.000 0.546 48 A N 2.650 125.563 122.820 0.155 0.000 3.154 48 A HA 0.706 5.025 4.320 -0.001 0.000 0.310 48 A C 0.720 178.446 177.584 0.238 0.000 1.093 48 A CA -0.013 52.126 52.037 0.169 0.000 1.006 48 A CB -1.167 17.933 19.000 0.166 0.000 1.084 48 A HN 1.778 nan 8.150 nan 0.000 0.549 49 G N -0.756 108.271 108.800 0.379 0.000 2.692 49 G HA2 0.463 4.423 3.960 -0.001 0.000 0.686 49 G HA3 0.463 4.423 3.960 -0.001 0.000 0.686 49 G C -0.330 174.605 174.900 0.060 0.000 1.243 49 G CA -0.370 44.828 45.100 0.164 0.000 0.782 49 G HN 1.931 nan 8.290 nan 0.000 0.625 50 A N 0.889 123.689 122.820 -0.032 0.000 2.310 50 A HA 1.100 5.420 4.320 -0.001 0.000 0.304 50 A C 0.845 178.413 177.584 -0.027 0.000 1.231 50 A CA 0.947 52.958 52.037 -0.045 0.000 0.799 50 A CB 1.183 20.147 19.000 -0.060 0.000 1.162 50 A HN 2.726 nan 8.150 nan 0.000 0.486 51 G N 0.422 109.193 108.800 -0.048 0.000 2.687 51 G HA2 0.358 4.318 3.960 -0.001 0.000 0.106 51 G HA3 0.358 4.318 3.960 -0.001 0.000 0.106 51 G C -1.501 173.405 174.900 0.011 0.000 1.082 51 G CA 0.203 45.283 45.100 -0.033 0.000 1.394 51 G HN 1.228 nan 8.290 nan 0.000 0.627 52 Y N 2.500 122.629 120.300 -0.285 0.000 2.332 52 Y HA 0.644 5.194 4.550 -0.001 0.000 0.325 52 Y C -1.171 174.507 175.900 -0.370 0.000 1.054 52 Y CA -1.108 56.870 58.100 -0.204 0.000 1.119 52 Y CB 1.101 39.516 38.460 -0.075 0.000 1.168 52 Y HN 0.473 nan 8.280 nan 0.000 0.439 53 H N 4.282 122.795 119.070 -0.928 0.000 2.623 53 H HA 0.318 4.874 4.556 -0.001 0.000 0.299 53 H C 0.080 174.886 175.328 -0.871 0.000 1.052 53 H CA -0.469 55.139 56.048 -0.734 0.000 1.231 53 H CB 1.282 30.704 29.762 -0.567 0.000 1.389 53 H HN 0.682 nan 8.280 nan 0.000 0.469 54 S N 2.506 117.906 115.700 -0.500 0.000 2.568 54 S HA -0.032 4.437 4.470 -0.001 0.000 0.282 54 S C 1.243 175.816 174.600 -0.045 0.000 1.338 54 S CA -0.635 57.443 58.200 -0.203 0.000 1.045 54 S CB 1.464 64.704 63.200 0.066 0.000 0.873 54 S HN 0.573 nan 8.310 nan 0.000 0.516 55 E N 1.565 121.780 120.200 0.025 0.000 2.267 55 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 55 E C 2.101 178.726 176.600 0.042 0.000 0.998 55 E CA 1.471 57.893 56.400 0.036 0.000 0.830 55 E CB -0.418 29.317 29.700 0.060 0.000 0.751 55 E HN 0.904 nan 8.360 nan 0.000 0.491 56 S N -0.218 115.517 115.700 0.057 0.000 2.527 56 S HA 0.054 4.524 4.470 -0.001 0.000 0.222 56 S C 1.510 176.142 174.600 0.053 0.000 0.985 56 S CA 0.348 58.581 58.200 0.054 0.000 0.921 56 S CB 0.139 63.378 63.200 0.065 0.000 0.772 56 S HN 0.109 nan 8.310 nan 0.000 0.529 57 K N 0.323 120.771 120.400 0.079 0.000 2.402 57 K HA 0.471 4.790 4.320 -0.001 0.000 0.204 57 K C 1.974 178.628 176.600 0.089 0.000 1.056 57 K CA 0.424 56.758 56.287 0.077 0.000 1.069 57 K CB 0.259 32.871 32.500 0.186 0.000 0.888 57 K HN 0.308 nan 8.250 nan 0.000 0.546 58 A N 2.488 125.374 122.820 0.109 0.000 1.873 58 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 58 A C 1.863 179.456 177.584 0.015 0.000 1.193 58 A CA 1.626 53.718 52.037 0.092 0.000 0.629 58 A CB -0.235 18.771 19.000 0.011 0.000 0.826 58 A HN 0.053 nan 8.150 nan 0.000 0.447 59 K N -0.391 119.986 120.400 -0.039 0.000 2.211 59 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 59 K C 1.832 178.351 176.600 -0.136 0.000 1.047 59 K CA 1.193 57.437 56.287 -0.072 0.000 0.935 59 K CB -0.282 32.174 32.500 -0.073 0.000 0.728 59 K HN 0.533 nan 8.250 nan 0.000 0.452 60 E N -0.091 119.951 120.200 -0.264 0.000 2.046 60 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 60 E C 2.156 178.465 176.600 -0.485 0.000 0.982 60 E CA 1.056 57.129 56.400 -0.545 0.000 0.800 60 E CB -0.269 28.801 29.700 -1.051 0.000 0.756 60 E HN 0.321 nan 8.360 nan 0.000 0.449 61 Y N 1.483 121.642 120.300 -0.236 0.000 2.145 61 Y HA -0.165 4.385 4.550 -0.001 0.000 0.286 61 Y C 2.406 178.208 175.900 -0.163 0.000 1.145 61 Y CA 1.371 59.375 58.100 -0.160 0.000 1.148 61 Y CB -0.271 38.139 38.460 -0.084 0.000 0.981 61 Y HN -0.002 nan 8.280 nan 0.000 0.507 62 K N -1.053 119.343 120.400 -0.006 0.000 2.097 62 K HA -0.260 4.060 4.320 -0.001 0.000 0.206 62 K C 1.932 178.484 176.600 -0.079 0.000 1.049 62 K CA 1.802 58.051 56.287 -0.063 0.000 0.933 62 K CB -0.436 32.026 32.500 -0.063 0.000 0.717 62 K HN 0.385 nan 8.250 nan 0.000 0.442 63 H N 0.906 119.883 119.070 -0.154 0.000 2.321 63 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 63 H C 1.766 177.005 175.328 -0.149 0.000 1.087 63 H CA 1.615 57.568 56.048 -0.158 0.000 1.319 63 H CB -0.146 29.501 29.762 -0.192 0.000 1.379 63 H HN -0.102 nan 8.280 nan 0.000 0.501 64 V N -0.539 119.232 119.914 -0.239 0.000 2.407 64 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 64 V C 2.809 178.775 176.094 -0.213 0.000 1.055 64 V CA 1.697 63.857 62.300 -0.234 0.000 1.049 64 V CB -0.750 31.001 31.823 -0.121 0.000 0.662 64 V HN 0.663 nan 8.190 nan 0.000 0.455 65 C N -0.540 118.659 119.300 -0.169 0.000 2.440 65 C HA -0.116 4.343 4.460 -0.001 0.000 0.278 65 C C 2.773 177.645 174.990 -0.197 0.000 1.295 65 C CA 1.108 60.032 59.018 -0.156 0.000 1.738 65 C CB -0.841 26.820 27.740 -0.131 0.000 1.987 65 C HN 0.579 nan 8.230 nan 0.000 0.492 66 K N 0.621 120.879 120.400 -0.236 0.000 2.026 66 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 66 K C 2.289 178.741 176.600 -0.247 0.000 1.048 66 K CA 1.235 57.379 56.287 -0.239 0.000 0.929 66 K CB -0.107 32.254 32.500 -0.232 0.000 0.713 66 K HN 0.308 nan 8.250 nan 0.000 0.439 67 R N 0.294 120.602 120.500 -0.320 0.000 2.075 67 R HA -0.057 4.282 4.340 -0.001 0.000 0.232 67 R C 2.298 178.493 176.300 -0.176 0.000 1.126 67 R CA 1.293 57.241 56.100 -0.253 0.000 0.963 67 R CB -1.019 29.104 30.300 -0.295 0.000 0.858 67 R HN 0.316 nan 8.270 nan 0.000 0.435 68 A N 0.694 123.411 122.820 -0.171 0.000 1.908 68 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 68 A C 2.653 180.157 177.584 -0.133 0.000 1.181 68 A CA 1.716 53.673 52.037 -0.133 0.000 0.627 68 A CB -0.977 17.946 19.000 -0.127 0.000 0.818 68 A HN 0.396 nan 8.150 nan 0.000 0.445 69 C N -0.841 118.365 119.300 -0.157 0.000 2.432 69 C HA -0.139 4.321 4.460 -0.001 0.000 0.277 69 C C 2.940 177.843 174.990 -0.145 0.000 1.249 69 C CA 1.233 60.149 59.018 -0.170 0.000 1.725 69 C CB -1.450 26.164 27.740 -0.210 0.000 2.028 69 C HN 0.690 nan 8.230 nan 0.000 0.477 70 Q N 0.478 120.196 119.800 -0.138 0.000 2.124 70 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 70 Q C 2.159 178.107 176.000 -0.086 0.000 0.977 70 Q CA 1.419 57.157 55.803 -0.109 0.000 0.850 70 Q CB -0.201 28.474 28.738 -0.106 0.000 0.901 70 Q HN 0.509 nan 8.270 nan 0.000 0.429 71 K N 0.839 121.187 120.400 -0.088 0.000 2.057 71 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 71 K C 1.893 178.458 176.600 -0.059 0.000 1.049 71 K CA 1.399 57.646 56.287 -0.067 0.000 0.931 71 K CB -0.471 31.988 32.500 -0.068 0.000 0.714 71 K HN 0.242 nan 8.250 nan 0.000 0.440 72 A N 0.575 123.353 122.820 -0.071 0.000 1.898 72 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 72 A C 1.965 179.519 177.584 -0.050 0.000 1.181 72 A CA 1.281 53.282 52.037 -0.060 0.000 0.620 72 A CB -0.488 18.466 19.000 -0.077 0.000 0.819 72 A HN 0.177 nan 8.150 nan 0.000 0.442 73 I N 0.186 120.718 120.570 -0.064 0.000 2.315 73 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 73 I C 2.258 178.359 176.117 -0.028 0.000 1.117 73 I CA 1.405 62.676 61.300 -0.047 0.000 1.404 73 I CB -1.592 36.370 38.000 -0.065 0.000 1.071 73 I HN 0.464 nan 8.210 nan 0.000 0.419 74 E N 0.547 120.727 120.200 -0.034 0.000 2.110 74 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 74 E C 2.164 178.756 176.600 -0.013 0.000 0.988 74 E CA 0.948 57.334 56.400 -0.024 0.000 0.804 74 E CB 0.087 29.770 29.700 -0.029 0.000 0.745 74 E HN 0.316 nan 8.360 nan 0.000 0.458 75 K N 0.449 120.841 120.400 -0.014 0.000 2.002 75 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 75 K C 2.156 178.762 176.600 0.010 0.000 1.048 75 K CA 0.693 56.978 56.287 -0.004 0.000 0.930 75 K CB -0.505 31.990 32.500 -0.008 0.000 0.714 75 K HN 0.081 nan 8.250 nan 0.000 0.438 76 L N 2.111 123.342 121.223 0.015 0.000 2.013 76 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 76 L C 2.401 179.301 176.870 0.050 0.000 1.073 76 L CA 1.730 56.595 54.840 0.042 0.000 0.753 76 L CB -0.944 41.142 42.059 0.045 0.000 0.890 76 L HN 0.279 nan 8.230 nan 0.000 0.432 77 Q N -1.456 118.360 119.800 0.026 0.000 2.226 77 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 77 Q C 1.905 177.912 176.000 0.012 0.000 0.975 77 Q CA 1.270 57.083 55.803 0.016 0.000 0.866 77 Q CB -0.271 28.469 28.738 0.002 0.000 0.915 77 Q HN 0.557 nan 8.270 nan 0.000 0.440 78 A N 0.141 122.968 122.820 0.012 0.000 2.252 78 A HA 0.267 4.586 4.320 -0.001 0.000 0.207 78 A C 1.424 179.019 177.584 0.020 0.000 1.194 78 A CA 0.740 52.783 52.037 0.010 0.000 0.809 78 A CB -0.433 18.570 19.000 0.005 0.000 0.814 78 A HN 0.460 nan 8.150 nan 0.000 0.482 79 G N -2.050 106.771 108.800 0.035 0.000 2.143 79 G HA2 0.075 4.034 3.960 -0.001 0.000 0.249 79 G HA3 0.075 4.034 3.960 -0.001 0.000 0.249 79 G C 0.473 175.405 174.900 0.053 0.000 0.981 79 G CA 0.371 45.504 45.100 0.056 0.000 0.665 79 G HN 1.548 nan 8.290 nan 0.000 0.528 80 A N -0.486 122.357 122.820 0.039 0.000 2.346 80 A HA 0.741 5.061 4.320 -0.001 0.000 0.252 80 A C 0.912 178.511 177.584 0.025 0.000 1.089 80 A CA -0.093 51.960 52.037 0.026 0.000 0.797 80 A CB 0.367 19.377 19.000 0.015 0.000 1.047 80 A HN 0.895 nan 8.150 nan 0.000 0.494 81 L N 0.444 121.675 121.223 0.014 0.000 2.452 81 L HA 0.257 4.596 4.340 -0.001 0.000 0.267 81 L C 1.860 178.731 176.870 0.002 0.000 1.188 81 L CA 0.062 54.905 54.840 0.004 0.000 0.821 81 L CB 0.609 42.669 42.059 0.002 0.000 1.102 81 L HN 0.909 nan 8.230 nan 0.000 0.470 82 A N 1.144 123.962 122.820 -0.004 0.000 1.908 82 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 82 A C 2.208 179.791 177.584 -0.002 0.000 1.181 82 A CA 2.283 54.321 52.037 0.000 0.000 0.627 82 A CB -1.002 17.998 19.000 -0.000 0.000 0.818 82 A HN 0.945 nan 8.150 nan 0.000 0.445 83 T N -2.210 112.340 114.554 -0.006 0.000 2.788 83 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 83 T C 1.373 176.067 174.700 -0.010 0.000 1.044 83 T CA 1.477 63.571 62.100 -0.010 0.000 1.139 83 T CB -0.449 68.411 68.868 -0.014 0.000 0.867 83 T HN 0.412 nan 8.240 nan 0.000 0.454 84 D N 1.714 122.111 120.400 -0.006 0.000 2.178 84 D HA 0.091 4.731 4.640 -0.001 0.000 0.202 84 D C 2.440 178.735 176.300 -0.009 0.000 0.974 84 D CA 1.244 55.241 54.000 -0.005 0.000 0.841 84 D CB -0.354 40.446 40.800 0.001 0.000 0.953 84 D HN 0.575 nan 8.370 nan 0.000 0.478 85 A N 0.980 123.795 122.820 -0.008 0.000 1.872 85 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 85 A C 2.496 180.066 177.584 -0.023 0.000 1.187 85 A CA 1.768 53.796 52.037 -0.014 0.000 0.614 85 A CB -0.836 18.160 19.000 -0.007 0.000 0.826 85 A HN 0.208 nan 8.150 nan 0.000 0.442 86 V N -2.500 117.402 119.914 -0.019 0.000 2.490 86 V HA -0.170 3.950 4.120 -0.001 0.000 0.250 86 V C 2.134 178.210 176.094 -0.031 0.000 1.061 86 V CA 2.661 64.947 62.300 -0.025 0.000 1.064 86 V CB -1.835 29.980 31.823 -0.014 0.000 0.670 86 V HN 0.410 nan 8.190 nan 0.000 0.461 87 T N 1.136 115.675 114.554 -0.025 0.000 2.777 87 T HA 0.009 4.359 4.350 -0.001 0.000 0.266 87 T C 2.203 176.887 174.700 -0.026 0.000 1.040 87 T CA 1.886 63.971 62.100 -0.024 0.000 1.141 87 T CB -0.545 68.313 68.868 -0.017 0.000 0.868 87 T HN 0.754 nan 8.240 nan 0.000 0.444 88 A N 1.472 124.276 122.820 -0.026 0.000 1.902 88 A HA 0.139 4.459 4.320 -0.001 0.000 0.217 88 A C 2.628 180.187 177.584 -0.042 0.000 1.181 88 A CA 1.838 53.857 52.037 -0.030 0.000 0.623 88 A CB -1.071 17.912 19.000 -0.029 0.000 0.818 88 A HN 0.503 nan 8.150 nan 0.000 0.443 89 A N -0.531 122.258 122.820 -0.051 0.000 1.877 89 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 89 A C 2.050 179.594 177.584 -0.068 0.000 1.186 89 A CA 1.520 53.516 52.037 -0.069 0.000 0.620 89 A CB -0.472 18.481 19.000 -0.078 0.000 0.822 89 A HN 0.388 nan 8.150 nan 0.000 0.443 90 L N -0.169 121.019 121.223 -0.058 0.000 2.141 90 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 90 L C 2.605 179.454 176.870 -0.036 0.000 1.094 90 L CA 1.307 56.114 54.840 -0.054 0.000 0.763 90 L CB -1.103 40.929 42.059 -0.045 0.000 0.908 90 L HN 0.256 nan 8.230 nan 0.000 0.437 91 V N -0.242 119.655 119.914 -0.029 0.000 2.343 91 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 91 V C 2.582 178.665 176.094 -0.019 0.000 1.051 91 V CA 1.414 63.704 62.300 -0.017 0.000 1.036 91 V CB -0.321 31.494 31.823 -0.014 0.000 0.654 91 V HN 0.407 nan 8.190 nan 0.000 0.451 92 E N -0.300 119.880 120.200 -0.034 0.000 2.077 92 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 92 E C 2.251 178.829 176.600 -0.036 0.000 0.989 92 E CA 0.910 57.286 56.400 -0.041 0.000 0.800 92 E CB -0.376 29.283 29.700 -0.067 0.000 0.746 92 E HN 0.315 nan 8.360 nan 0.000 0.452 93 L N 1.509 122.706 121.223 -0.043 0.000 2.017 93 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 93 L C 2.189 179.062 176.870 0.004 0.000 1.073 93 L CA 1.645 56.466 54.840 -0.031 0.000 0.745 93 L CB -1.136 40.888 42.059 -0.059 0.000 0.894 93 L HN 0.186 nan 8.230 nan 0.000 0.432 94 E N -0.380 119.822 120.200 0.002 0.000 2.051 94 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 94 E C 1.447 178.066 176.600 0.032 0.000 0.991 94 E CA 1.265 57.678 56.400 0.022 0.000 0.799 94 E CB -0.088 29.622 29.700 0.016 0.000 0.748 94 E HN 0.443 nan 8.360 nan 0.000 0.449 95 D N 0.626 121.040 120.400 0.023 0.000 2.403 95 D HA -0.053 4.587 4.640 -0.001 0.000 0.227 95 D C 0.463 176.793 176.300 0.049 0.000 0.995 95 D CA 0.470 54.488 54.000 0.030 0.000 0.928 95 D CB -0.087 40.724 40.800 0.018 0.000 0.887 95 D HN -0.076 nan 8.370 nan 0.000 0.529 96 S N 0.885 116.623 115.700 0.063 0.000 2.513 96 S HA 0.183 4.653 4.470 -0.001 0.000 0.276 96 S C -1.604 173.083 174.600 0.145 0.000 1.254 96 S CA -1.442 56.826 58.200 0.113 0.000 1.053 96 S CB 1.449 64.708 63.200 0.099 0.000 0.958 96 S HN -0.099 nan 8.310 nan 0.000 0.491 97 P HA 0.023 nan 4.420 nan 0.000 0.237 97 P C 0.467 177.723 177.300 -0.073 0.000 1.178 97 P CA 0.661 63.781 63.100 0.033 0.000 0.766 97 P CB -0.073 31.605 31.700 -0.037 0.000 0.876 98 F N 0.594 120.476 119.950 -0.113 0.000 2.776 98 F HA 0.090 4.617 4.527 -0.001 0.000 0.300 98 F C 1.485 177.282 175.800 -0.004 0.000 1.116 98 F CA 0.345 58.241 58.000 -0.174 0.000 1.375 98 F CB -0.766 38.004 39.000 -0.384 0.000 1.109 98 F HN -0.120 nan 8.300 nan 0.000 0.585 99 T N -2.510 112.162 114.554 0.197 0.000 2.824 99 T HA 0.192 4.541 4.350 -0.001 0.000 0.280 99 T C 0.079 174.851 174.700 0.120 0.000 0.995 99 T CA -0.879 61.330 62.100 0.182 0.000 1.009 99 T CB 1.370 70.331 68.868 0.155 0.000 0.955 99 T HN 0.217 nan 8.240 nan 0.000 0.452 100 N N 2.091 120.862 118.700 0.119 0.000 3.103 100 N HA 0.405 5.145 4.740 -0.001 0.000 0.305 100 N C -0.501 175.061 175.510 0.086 0.000 1.232 100 N CA -0.429 52.681 53.050 0.099 0.000 1.190 100 N CB -0.479 38.067 38.487 0.098 0.000 1.461 100 N HN 0.878 nan 8.380 nan 0.000 0.538 101 A N 1.042 123.907 122.820 0.076 0.000 2.594 101 A HA 0.596 4.916 4.320 -0.001 0.000 0.296 101 A C 0.250 177.866 177.584 0.054 0.000 1.056 101 A CA -0.156 51.918 52.037 0.062 0.000 0.693 101 A CB 0.747 19.781 19.000 0.056 0.000 1.278 101 A HN 0.648 nan 8.150 nan 0.000 0.408 105 S N 1.756 117.493 115.700 0.062 0.000 2.566 105 S HA 0.220 4.689 4.470 -0.001 0.000 0.280 105 S C 0.459 175.102 174.600 0.070 0.000 1.343 105 S CA -0.298 57.942 58.200 0.066 0.000 1.036 105 S CB 0.523 63.753 63.200 0.051 0.000 0.866 105 S HN 0.360 nan 8.310 nan 0.000 0.526 106 N N 1.330 120.080 118.700 0.084 0.000 2.412 106 N HA 0.054 4.794 4.740 -0.001 0.000 0.254 106 N C -0.588 174.952 175.510 0.051 0.000 1.232 106 N CA -0.034 53.069 53.050 0.089 0.000 0.880 106 N CB -0.067 38.478 38.487 0.096 0.000 1.076 106 N HN 0.294 nan 8.380 nan 0.000 0.458 107 L N 2.700 123.947 121.223 0.040 0.000 2.371 107 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 107 L C 1.075 177.954 176.870 0.014 0.000 1.124 107 L CA -0.333 54.472 54.840 -0.059 0.000 0.816 107 L CB 0.221 42.133 42.059 -0.245 0.000 1.129 107 L HN 0.600 nan 8.230 nan 0.000 0.448 108 N N 2.505 121.185 118.700 -0.033 0.000 2.374 108 N HA 0.090 4.829 4.740 -0.001 0.000 0.284 108 N C 1.039 176.601 175.510 0.086 0.000 1.280 108 N CA -0.417 52.651 53.050 0.030 0.000 0.963 108 N CB 0.067 38.555 38.487 0.002 0.000 1.141 108 N HN 0.554 nan 8.380 nan 0.000 0.565 109 L N -1.377 119.894 121.223 0.081 0.000 2.064 109 L HA -0.185 4.154 4.340 -0.001 0.000 0.216 109 L C 1.096 178.057 176.870 0.153 0.000 1.077 109 L CA 1.621 56.527 54.840 0.110 0.000 0.766 109 L CB -0.323 41.736 42.059 -0.000 0.000 0.890 109 L HN 0.432 nan 8.230 nan 0.000 0.435 110 L N -0.304 120.930 121.223 0.019 0.000 2.629 110 L HA 0.201 4.540 4.340 -0.001 0.000 0.230 110 L C 1.446 178.208 176.870 -0.181 0.000 1.151 110 L CA 0.948 55.776 54.840 -0.020 0.000 0.924 110 L CB -0.749 41.269 42.059 -0.068 0.000 1.137 110 L HN 0.368 nan 8.230 nan 0.000 0.457 111 G N -0.504 108.034 108.800 -0.437 0.000 2.179 111 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 111 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 111 G C 0.293 174.865 174.900 -0.546 0.000 1.010 111 G CA 0.287 44.707 45.100 -1.133 0.000 0.736 111 G HN 0.446 nan 8.290 nan 0.000 0.513 112 E N -0.974 119.049 120.200 -0.296 0.000 2.235 112 E HA 0.669 5.018 4.350 -0.001 0.000 0.265 112 E C -0.012 176.515 176.600 -0.122 0.000 0.940 112 E CA -1.116 55.173 56.400 -0.184 0.000 0.819 112 E CB 1.727 31.347 29.700 -0.133 0.000 1.206 112 E HN 0.246 nan 8.360 nan 0.000 0.409 113 I N 1.748 122.267 120.570 -0.085 0.000 2.315 113 I HA 0.180 4.350 4.170 -0.001 0.000 0.291 113 I C -0.216 175.891 176.117 -0.017 0.000 1.006 113 I CA -0.045 61.231 61.300 -0.040 0.000 1.265 113 I CB 0.814 38.799 38.000 -0.026 0.000 1.387 113 I HN 0.330 nan 8.210 nan 0.000 0.475 114 E N 5.653 125.856 120.200 0.005 0.000 2.216 114 E HA 0.417 4.767 4.350 -0.001 0.000 0.260 114 E C -1.458 175.168 176.600 0.044 0.000 0.880 114 E CA -0.615 55.799 56.400 0.023 0.000 0.765 114 E CB 1.960 31.676 29.700 0.026 0.000 1.174 114 E HN 0.551 nan 8.360 nan 0.000 0.417 115 C N 2.243 121.575 119.300 0.053 0.000 2.397 115 C HA 0.527 4.986 4.460 -0.001 0.000 0.343 115 C C -0.326 174.710 174.990 0.077 0.000 1.188 115 C CA -0.880 58.176 59.018 0.062 0.000 1.992 115 C CB 0.798 28.572 27.740 0.058 0.000 2.358 115 C HN 0.668 nan 8.230 nan 0.000 0.518 116 D N 0.728 121.176 120.400 0.080 0.000 2.481 116 D HA 0.760 5.400 4.640 -0.001 0.000 0.244 116 D C -0.543 175.798 176.300 0.068 0.000 1.057 116 D CA 0.202 54.258 54.000 0.093 0.000 0.848 116 D CB 1.986 42.847 40.800 0.101 0.000 1.388 116 D HN 0.874 nan 8.370 nan 0.000 0.475 117 A N 0.824 123.677 122.820 0.055 0.000 2.594 117 A HA 0.707 5.026 4.320 -0.001 0.000 0.296 117 A C -0.993 176.569 177.584 -0.037 0.000 1.061 117 A CA -0.627 51.420 52.037 0.017 0.000 0.689 117 A CB 1.469 20.474 19.000 0.009 0.000 1.280 117 A HN 0.577 nan 8.150 nan 0.000 0.406 118 S N 0.642 116.305 115.700 -0.062 0.000 2.596 118 S HA 0.895 5.364 4.470 -0.001 0.000 0.270 118 S C -0.742 173.771 174.600 -0.145 0.000 1.155 118 S CA -0.280 57.807 58.200 -0.189 0.000 0.827 118 S CB 1.349 64.484 63.200 -0.108 0.000 1.130 118 S HN 2.050 nan 8.310 nan 0.000 0.467 122 G N 2.844 111.611 108.800 -0.056 0.000 2.421 122 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 122 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 122 G C 1.216 176.095 174.900 -0.035 0.000 1.143 122 G CA 0.908 45.974 45.100 -0.057 0.000 0.784 122 G HN 0.450 nan 8.290 nan 0.000 0.541 123 K N 0.882 121.267 120.400 -0.025 0.000 2.031 123 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 123 K C 2.673 179.264 176.600 -0.015 0.000 1.049 123 K CA 1.692 57.968 56.287 -0.018 0.000 0.939 123 K CB -0.133 32.355 32.500 -0.019 0.000 0.717 123 K HN 0.406 nan 8.250 nan 0.000 0.438 124 S N 0.129 115.820 115.700 -0.016 0.000 2.503 124 S HA 0.092 4.561 4.470 -0.001 0.000 0.217 124 S C 1.098 175.692 174.600 -0.011 0.000 0.999 124 S CA 0.324 58.519 58.200 -0.008 0.000 0.914 124 S CB -0.162 63.036 63.200 -0.003 0.000 0.782 124 S HN 0.456 nan 8.310 nan 0.000 0.520 125 L N -0.184 121.020 121.223 -0.031 0.000 4.696 125 L HA -0.226 4.113 4.340 -0.001 0.000 0.425 125 L C 0.232 177.090 176.870 -0.020 0.000 1.115 125 L CA 0.345 55.152 54.840 -0.055 0.000 0.996 125 L CB -2.644 39.398 42.059 -0.028 0.000 2.077 125 L HN 0.444 nan 8.230 nan 0.000 0.792 126 N N -0.551 118.153 118.700 0.006 0.000 2.467 126 N HA 0.577 5.316 4.740 -0.001 0.000 0.262 126 N C -0.555 175.028 175.510 0.123 0.000 1.234 126 N CA -0.304 52.775 53.050 0.048 0.000 0.952 126 N CB 0.672 39.174 38.487 0.025 0.000 1.158 126 N HN 0.175 nan 8.380 nan 0.000 0.463 127 F N 0.047 119.963 119.950 -0.057 0.000 2.588 127 F HA 0.698 5.224 4.527 -0.001 0.000 0.314 127 F C -0.376 175.391 175.800 -0.054 0.000 1.069 127 F CA -0.430 57.547 58.000 -0.038 0.000 0.931 127 F CB 1.842 40.855 39.000 0.020 0.000 1.260 127 F HN 0.390 nan 8.300 nan 0.000 0.465 128 G N 2.195 110.518 108.800 -0.794 0.000 2.701 128 G HA2 0.790 4.750 3.960 -0.001 0.000 0.300 128 G HA3 0.790 4.750 3.960 -0.001 0.000 0.300 128 G C -2.250 172.115 174.900 -0.892 0.000 1.410 128 G CA -0.393 44.324 45.100 -0.639 0.000 1.014 128 G HN 1.138 nan 8.290 nan 0.000 0.509 129 A N 0.402 122.899 122.820 -0.539 0.000 2.594 129 A HA 0.926 5.245 4.320 -0.001 0.000 0.295 129 A C -0.845 176.779 177.584 0.067 0.000 1.071 129 A CA -0.271 51.573 52.037 -0.322 0.000 0.685 129 A CB 1.762 20.491 19.000 -0.452 0.000 1.285 129 A HN 2.256 nan 8.150 nan 0.000 0.405 130 V N -1.255 118.732 119.914 0.122 0.000 2.841 130 V HA 1.008 5.128 4.120 -0.001 0.000 0.310 130 V C -0.055 176.203 176.094 0.274 0.000 1.090 130 V CA 0.051 62.465 62.300 0.191 0.000 0.930 130 V CB 1.421 33.278 31.823 0.058 0.000 1.014 130 V HN 1.939 nan 8.190 nan 0.000 0.425 131 G N 1.493 110.458 108.800 0.276 0.000 2.571 131 G HA2 0.765 4.725 3.960 -0.001 0.000 0.304 131 G HA3 0.765 4.725 3.960 -0.001 0.000 0.304 131 G C 0.336 175.302 174.900 0.110 0.000 1.314 131 G CA -0.273 44.971 45.100 0.240 0.000 0.975 131 G HN 2.380 nan 8.290 nan 0.000 0.485 132 A N -0.354 122.526 122.820 0.100 0.000 2.745 132 A HA -0.148 4.171 4.320 -0.001 0.000 0.296 132 A C 0.230 177.845 177.584 0.052 0.000 1.500 132 A CA 1.023 53.100 52.037 0.066 0.000 0.766 132 A CB -1.838 17.194 19.000 0.055 0.000 1.030 132 A HN 1.859 nan 8.150 nan 0.000 0.489 133 L N 0.596 121.858 121.223 0.065 0.000 2.292 133 L HA 0.752 5.092 4.340 -0.001 0.000 0.284 133 L C 0.313 177.219 176.870 0.061 0.000 1.065 133 L CA 0.571 55.456 54.840 0.076 0.000 0.806 133 L CB 1.612 43.728 42.059 0.095 0.000 1.175 133 L HN 0.413 nan 8.230 nan 0.000 0.431 134 S N 2.392 118.121 115.700 0.048 0.000 2.638 134 S HA 0.749 5.219 4.470 -0.001 0.000 0.302 134 S C 0.567 175.186 174.600 0.033 0.000 1.096 134 S CA -0.223 57.977 58.200 0.001 0.000 0.953 134 S CB 1.602 64.755 63.200 -0.078 0.000 1.107 134 S HN 1.188 nan 8.310 nan 0.000 0.503 135 G N 0.513 109.324 108.800 0.019 0.000 2.155 135 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.257 135 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.257 135 G C -0.200 174.842 174.900 0.237 0.000 0.983 135 G CA 0.049 45.212 45.100 0.105 0.000 0.676 135 G HN 0.505 nan 8.290 nan 0.000 0.528 136 I N 0.104 120.777 120.570 0.172 0.000 2.447 136 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 136 I C 1.108 177.276 176.117 0.085 0.000 1.023 136 I CA -0.850 60.533 61.300 0.137 0.000 1.083 136 I CB 1.446 39.531 38.000 0.143 0.000 1.245 136 I HN 0.131 nan 8.210 nan 0.000 0.434 137 K N 4.929 125.369 120.400 0.066 0.000 2.057 137 K HA -0.046 4.274 4.320 -0.001 0.000 0.207 137 K C 0.082 176.707 176.600 0.042 0.000 1.049 137 K CA 1.503 57.819 56.287 0.048 0.000 0.931 137 K CB 0.241 32.764 32.500 0.039 0.000 0.714 137 K HN 0.554 nan 8.250 nan 0.000 0.440 138 N N 0.696 119.421 118.700 0.042 0.000 2.776 138 N HA 0.164 4.903 4.740 -0.001 0.000 0.245 138 N C -2.400 173.133 175.510 0.037 0.000 1.121 138 N CA -1.447 51.623 53.050 0.033 0.000 0.852 138 N CB 1.862 40.364 38.487 0.023 0.000 1.142 138 N HN -0.041 nan 8.380 nan 0.000 0.514 139 P HA -0.231 nan 4.420 nan 0.000 0.216 139 P C 1.558 178.870 177.300 0.019 0.000 1.153 139 P CA 0.681 63.806 63.100 0.040 0.000 0.858 139 P CB 0.419 32.145 31.700 0.043 0.000 0.789 140 V N 0.202 120.120 119.914 0.008 0.000 2.469 140 V HA -0.248 3.872 4.120 -0.001 0.000 0.251 140 V C 2.310 178.397 176.094 -0.011 0.000 1.064 140 V CA 2.649 64.942 62.300 -0.013 0.000 1.066 140 V CB -1.295 30.519 31.823 -0.016 0.000 0.667 140 V HN 0.265 nan 8.190 nan 0.000 0.461 141 S N -1.043 114.662 115.700 0.008 0.000 2.402 141 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 141 S C 1.834 176.457 174.600 0.038 0.000 1.021 141 S CA 1.627 59.838 58.200 0.019 0.000 0.974 141 S CB -0.274 62.942 63.200 0.026 0.000 0.800 141 S HN 0.413 nan 8.310 nan 0.000 0.484 142 V N 2.321 122.263 119.914 0.046 0.000 2.379 142 V HA 0.011 4.131 4.120 -0.001 0.000 0.245 142 V C 3.160 179.249 176.094 -0.007 0.000 1.044 142 V CA 1.451 63.800 62.300 0.081 0.000 1.036 142 V CB -1.458 30.418 31.823 0.088 0.000 0.664 142 V HN 0.656 nan 8.190 nan 0.000 0.453 143 A N 0.657 123.442 122.820 -0.059 0.000 1.933 143 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 143 A C 2.067 179.569 177.584 -0.136 0.000 1.175 143 A CA 2.212 54.162 52.037 -0.146 0.000 0.628 143 A CB -0.804 18.098 19.000 -0.163 0.000 0.814 143 A HN 0.601 nan 8.150 nan 0.000 0.444 144 N N -0.575 118.084 118.700 -0.068 0.000 2.188 144 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 144 N C 1.822 177.329 175.510 -0.006 0.000 1.018 144 N CA 1.159 54.183 53.050 -0.044 0.000 0.858 144 N CB -0.161 38.314 38.487 -0.020 0.000 0.989 144 N HN 0.255 nan 8.380 nan 0.000 0.426 145 R N 0.292 120.820 120.500 0.046 0.000 2.075 145 R HA 0.012 4.352 4.340 -0.001 0.000 0.232 145 R C 2.155 178.543 176.300 0.148 0.000 1.126 145 R CA 0.596 56.784 56.100 0.148 0.000 0.963 145 R CB -1.045 29.427 30.300 0.287 0.000 0.858 145 R HN 0.368 nan 8.270 nan 0.000 0.435 146 L N 0.580 121.760 121.223 -0.072 0.000 2.046 146 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 146 L C 2.557 179.349 176.870 -0.129 0.000 1.077 146 L CA 0.945 55.609 54.840 -0.293 0.000 0.747 146 L CB -0.395 41.360 42.059 -0.506 0.000 0.896 146 L HN 0.145 nan 8.230 nan 0.000 0.432 147 L N -1.055 120.104 121.223 -0.107 0.000 2.027 147 L HA -0.266 4.074 4.340 -0.001 0.000 0.206 147 L C 2.668 179.532 176.870 -0.010 0.000 1.074 147 L CA 1.434 56.234 54.840 -0.067 0.000 0.745 147 L CB -0.180 41.831 42.059 -0.080 0.000 0.898 147 L HN 0.340 nan 8.230 nan 0.000 0.433 148 C N 0.269 119.577 119.300 0.014 0.000 2.413 148 C HA -0.136 4.324 4.460 -0.001 0.000 0.276 148 C C 2.676 177.703 174.990 0.062 0.000 1.236 148 C CA 0.716 59.757 59.018 0.039 0.000 1.735 148 C CB -0.896 26.875 27.740 0.051 0.000 2.031 148 C HN 0.565 nan 8.230 nan 0.000 0.474 149 E N 0.436 120.697 120.200 0.101 0.000 2.110 149 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 149 E C 2.357 179.009 176.600 0.088 0.000 0.988 149 E CA 1.559 58.040 56.400 0.135 0.000 0.804 149 E CB -0.771 29.082 29.700 0.256 0.000 0.745 149 E HN 0.743 nan 8.360 nan 0.000 0.458 150 G N 1.143 109.972 108.800 0.049 0.000 2.422 150 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 150 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 150 G C 1.568 176.486 174.900 0.030 0.000 1.146 150 G CA 0.332 45.450 45.100 0.029 0.000 0.769 150 G HN 0.133 nan 8.290 nan 0.000 0.547 151 Q N 0.526 120.343 119.800 0.028 0.000 2.079 151 Q HA -0.012 4.327 4.340 -0.001 0.000 0.200 151 Q C 2.580 178.597 176.000 0.029 0.000 0.974 151 Q CA 1.073 56.891 55.803 0.024 0.000 0.840 151 Q CB -0.271 28.479 28.738 0.020 0.000 0.898 151 Q HN 0.492 nan 8.270 nan 0.000 0.430 152 K N 0.020 120.443 120.400 0.040 0.000 2.147 152 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 152 K C 1.293 177.917 176.600 0.040 0.000 1.049 152 K CA 0.738 57.049 56.287 0.041 0.000 0.936 152 K CB -0.370 32.162 32.500 0.053 0.000 0.722 152 K HN 0.155 nan 8.250 nan 0.000 0.446 160 I N 2.265 122.847 120.570 0.021 0.000 2.741 160 I HA 0.086 4.255 4.170 -0.001 0.000 0.288 160 I C -1.601 174.530 176.117 0.024 0.000 1.192 160 I CA -1.275 60.036 61.300 0.020 0.000 1.426 160 I CB 0.008 38.014 38.000 0.010 0.000 1.367 160 I HN 0.443 nan 8.210 nan 0.000 0.563 161 P HA 0.169 nan 4.420 nan 0.000 0.273 161 P C -2.389 174.910 177.300 -0.003 0.000 1.250 161 P CA -0.898 62.223 63.100 0.036 0.000 0.793 161 P CB -0.237 31.498 31.700 0.058 0.000 1.011 162 P HA 0.047 nan 4.420 nan 0.000 0.276 162 P C 0.128 177.354 177.300 -0.124 0.000 1.230 162 P CA -0.210 62.839 63.100 -0.085 0.000 0.776 162 P CB 0.610 32.220 31.700 -0.149 0.000 0.888 163 C N 1.363 120.642 119.300 -0.036 0.000 3.070 163 C HA 0.468 4.927 4.460 -0.001 0.000 0.280 163 C C 0.200 175.222 174.990 0.054 0.000 1.264 163 C CA -0.492 58.515 59.018 -0.019 0.000 1.690 163 C CB -1.170 26.628 27.740 0.097 0.000 2.049 163 C HN 0.455 nan 8.230 nan 0.000 0.636 164 F N 2.286 122.162 119.950 -0.124 0.000 2.671 164 F HA 0.778 5.304 4.527 -0.001 0.000 0.332 164 F C -1.300 174.426 175.800 -0.124 0.000 1.189 164 F CA -2.309 55.635 58.000 -0.093 0.000 0.988 164 F CB 0.912 39.932 39.000 0.034 0.000 1.258 164 F HN 0.056 nan 8.300 nan 0.000 0.471 165 L N 6.739 127.844 121.223 -0.196 0.000 2.362 165 L HA 0.860 5.200 4.340 -0.001 0.000 0.271 165 L C -0.603 176.060 176.870 -0.344 0.000 1.002 165 L CA -1.329 53.306 54.840 -0.341 0.000 0.818 165 L CB 2.069 43.958 42.059 -0.283 0.000 1.298 165 L HN 0.475 nan 8.230 nan 0.000 0.420 166 V N -0.991 118.726 119.914 -0.329 0.000 3.074 166 V HA 0.999 5.119 4.120 -0.001 0.000 0.314 166 V C 0.494 176.544 176.094 -0.073 0.000 1.117 166 V CA 0.216 62.396 62.300 -0.200 0.000 1.014 166 V CB 1.179 32.841 31.823 -0.269 0.000 1.057 166 V HN 0.976 nan 8.190 nan 0.000 0.438 167 G N 1.448 110.238 108.800 -0.016 0.000 2.594 167 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.297 167 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.297 167 G C 0.586 175.521 174.900 0.059 0.000 1.273 167 G CA 1.066 46.175 45.100 0.014 0.000 0.974 167 G HN 1.126 nan 8.290 nan 0.000 0.552 168 E N 0.447 120.678 120.200 0.053 0.000 2.130 168 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 168 E C 2.737 179.441 176.600 0.173 0.000 0.998 168 E CA 1.293 57.758 56.400 0.108 0.000 0.806 168 E CB -0.567 29.174 29.700 0.068 0.000 0.738 168 E HN 0.680 nan 8.360 nan 0.000 0.459 169 G N 1.082 109.943 108.800 0.102 0.000 2.418 169 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 169 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 169 G C 1.682 176.667 174.900 0.142 0.000 1.158 169 G CA 0.876 46.039 45.100 0.105 0.000 0.771 169 G HN 0.360 nan 8.290 nan 0.000 0.545 170 A N -0.101 122.779 122.820 0.099 0.000 1.930 170 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 170 A C 2.193 179.904 177.584 0.211 0.000 1.175 170 A CA 1.689 53.789 52.037 0.105 0.000 0.627 170 A CB -0.650 18.376 19.000 0.043 0.000 0.815 170 A HN 0.493 nan 8.150 nan 0.000 0.443 171 Y N 0.451 120.807 120.300 0.092 0.000 2.145 171 Y HA -0.215 4.334 4.550 -0.001 0.000 0.286 171 Y C 2.527 178.497 175.900 0.117 0.000 1.145 171 Y CA 2.230 60.385 58.100 0.092 0.000 1.148 171 Y CB -0.369 38.123 38.460 0.055 0.000 0.981 171 Y HN 0.286 nan 8.280 nan 0.000 0.507 172 R N -0.739 119.822 120.500 0.103 0.000 2.083 172 R HA -0.265 4.075 4.340 -0.001 0.000 0.237 172 R C 2.254 178.572 176.300 0.030 0.000 1.137 172 R CA 2.101 58.205 56.100 0.007 0.000 0.951 172 R CB -1.175 29.199 30.300 0.123 0.000 0.851 172 R HN 0.608 nan 8.270 nan 0.000 0.434 173 W N 0.945 122.231 121.300 -0.023 0.000 2.338 173 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 173 W C 2.220 178.757 176.519 0.029 0.000 1.212 173 W CA 2.475 59.835 57.345 0.025 0.000 1.264 173 W CB -0.315 29.123 29.460 -0.036 0.000 1.142 173 W HN 0.277 nan 8.180 nan 0.000 0.512 174 A N -0.495 122.470 122.820 0.240 0.000 1.877 174 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 174 A C 1.981 179.517 177.584 -0.080 0.000 1.186 174 A CA 2.386 54.486 52.037 0.105 0.000 0.620 174 A CB -1.281 17.767 19.000 0.081 0.000 0.822 174 A HN 0.158 nan 8.150 nan 0.000 0.443 175 V N 0.731 120.520 119.914 -0.208 0.000 2.343 175 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 175 V C 2.052 178.037 176.094 -0.181 0.000 1.051 175 V CA 2.292 64.451 62.300 -0.235 0.000 1.036 175 V CB -0.851 30.750 31.823 -0.371 0.000 0.654 175 V HN 0.492 nan 8.190 nan 0.000 0.451 176 D N -0.795 119.494 120.400 -0.185 0.000 2.263 176 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 176 D C 1.534 177.593 176.300 -0.401 0.000 0.971 176 D CA 1.139 54.987 54.000 -0.254 0.000 0.867 176 D CB -0.258 40.384 40.800 -0.264 0.000 0.929 176 D HN 0.581 nan 8.370 nan 0.000 0.492 177 H N -1.309 117.502 119.070 -0.431 0.000 2.537 177 H HA 0.405 4.960 4.556 -0.001 0.000 0.295 177 H C 1.375 176.563 175.328 -0.235 0.000 1.054 177 H CA 0.353 56.154 56.048 -0.410 0.000 1.156 177 H CB 0.402 29.770 29.762 -0.657 0.000 1.468 177 H HN 0.109 nan 8.280 nan 0.000 0.551 178 G N 0.577 109.305 108.800 -0.119 0.000 2.157 178 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 178 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 178 G C 0.127 174.996 174.900 -0.051 0.000 0.979 178 G CA -0.071 44.981 45.100 -0.081 0.000 0.650 178 G HN 0.370 nan 8.290 nan 0.000 0.529 179 I N 3.336 123.878 120.570 -0.047 0.000 2.297 179 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 179 I C -1.430 174.661 176.117 -0.042 0.000 1.033 179 I CA -2.170 59.115 61.300 -0.024 0.000 1.253 179 I CB 1.177 39.179 38.000 0.004 0.000 1.396 179 I HN -0.048 nan 8.210 nan 0.000 0.476 180 P HA 0.048 nan 4.420 nan 0.000 0.269 180 P C -0.049 177.253 177.300 0.005 0.000 1.209 180 P CA -0.197 62.891 63.100 -0.020 0.000 0.776 180 P CB 0.855 32.552 31.700 -0.005 0.000 0.876 181 S N 1.778 117.494 115.700 0.026 0.000 2.617 181 S HA 0.221 4.691 4.470 -0.001 0.000 0.259 181 S C -0.049 174.613 174.600 0.103 0.000 1.301 181 S CA -0.536 57.738 58.200 0.124 0.000 0.984 181 S CB 0.223 63.567 63.200 0.241 0.000 0.954 181 S HN 0.746 nan 8.310 nan 0.000 0.572 182 C N 2.953 122.327 119.300 0.124 0.000 2.432 182 C HA 0.620 5.080 4.460 -0.001 0.000 0.334 182 C C -2.629 172.395 174.990 0.057 0.000 1.155 182 C CA -1.642 57.420 59.018 0.074 0.000 1.335 182 C CB 0.686 28.465 27.740 0.064 0.000 1.964 182 C HN 0.890 nan 8.230 nan 0.000 0.444 183 P HA 0.253 nan 4.420 nan 0.000 0.272 183 P C -2.167 175.135 177.300 0.003 0.000 1.223 183 P CA -0.627 62.483 63.100 0.016 0.000 0.784 183 P CB 0.423 32.130 31.700 0.013 0.000 0.923 184 P HA -0.210 nan 4.420 nan 0.000 0.217 184 P C 1.362 178.649 177.300 -0.021 0.000 1.158 184 P CA 1.554 64.637 63.100 -0.028 0.000 0.887 184 P CB -0.088 31.585 31.700 -0.045 0.000 0.792 185 N N -0.855 117.836 118.700 -0.014 0.000 2.309 185 N HA -0.047 4.693 4.740 -0.001 0.000 0.182 185 N C 1.075 176.585 175.510 -0.000 0.000 1.018 185 N CA 0.660 53.705 53.050 -0.009 0.000 0.876 185 N CB -0.334 38.150 38.487 -0.005 0.000 0.972 185 N HN 0.230 nan 8.380 nan 0.000 0.434 189 T N 0.091 114.663 114.554 0.030 0.000 2.936 189 T HA 0.533 4.883 4.350 -0.001 0.000 0.282 189 T C 1.267 175.995 174.700 0.046 0.000 1.003 189 T CA -0.955 61.166 62.100 0.035 0.000 1.005 189 T CB 1.488 70.378 68.868 0.037 0.000 1.097 189 T HN 0.511 nan 8.240 nan 0.000 0.532 190 R N -0.765 119.761 120.500 0.043 0.000 2.148 190 R HA 0.030 4.369 4.340 -0.001 0.000 0.227 190 R C 1.871 178.205 176.300 0.057 0.000 1.103 190 R CA 1.079 57.202 56.100 0.038 0.000 0.983 190 R CB -0.448 29.870 30.300 0.029 0.000 0.874 190 R HN 0.675 nan 8.270 nan 0.000 0.451 191 F N 1.436 121.349 119.950 -0.061 0.000 2.149 191 F HA -0.173 4.354 4.527 -0.001 0.000 0.294 191 F C 2.514 178.303 175.800 -0.018 0.000 1.095 191 F CA 1.592 59.557 58.000 -0.059 0.000 1.276 191 F CB -0.205 38.725 39.000 -0.117 0.000 1.023 191 F HN -0.049 nan 8.300 nan 0.000 0.480 192 S N 0.449 116.245 115.700 0.160 0.000 2.402 192 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 192 S C 2.136 176.748 174.600 0.020 0.000 1.021 192 S CA 1.287 59.540 58.200 0.088 0.000 0.974 192 S CB -1.071 62.201 63.200 0.121 0.000 0.800 192 S HN 0.509 nan 8.310 nan 0.000 0.484 193 L N 1.018 122.250 121.223 0.015 0.000 2.027 193 L HA -0.019 4.321 4.340 -0.001 0.000 0.206 193 L C 3.105 180.000 176.870 0.042 0.000 1.074 193 L CA 1.311 56.182 54.840 0.052 0.000 0.745 193 L CB -0.764 41.312 42.059 0.029 0.000 0.898 193 L HN 0.486 nan 8.230 nan 0.000 0.433 194 A N -0.388 122.388 122.820 -0.074 0.000 1.902 194 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 194 A C 2.437 179.908 177.584 -0.189 0.000 1.181 194 A CA 1.632 53.590 52.037 -0.132 0.000 0.623 194 A CB -0.723 18.166 19.000 -0.186 0.000 0.818 194 A HN 0.475 nan 8.150 nan 0.000 0.443 195 A N -0.906 121.733 122.820 -0.303 0.000 1.908 195 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 195 A C 2.041 179.576 177.584 -0.082 0.000 1.181 195 A CA 1.716 53.587 52.037 -0.278 0.000 0.627 195 A CB -0.762 18.026 19.000 -0.353 0.000 0.818 195 A HN 0.738 nan 8.150 nan 0.000 0.445 196 F N 0.841 120.716 119.950 -0.126 0.000 2.046 196 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 196 F C 2.131 177.889 175.800 -0.069 0.000 1.123 196 F CA 2.203 60.159 58.000 -0.074 0.000 1.199 196 F CB -0.211 38.756 39.000 -0.055 0.000 0.972 196 F HN 0.008 nan 8.300 nan 0.000 0.474 197 K N 0.616 120.854 120.400 -0.270 0.000 2.103 197 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 197 K C 2.291 178.715 176.600 -0.294 0.000 1.048 197 K CA 1.632 57.710 56.287 -0.348 0.000 0.930 197 K CB -0.706 31.720 32.500 -0.122 0.000 0.716 197 K HN 0.389 nan 8.250 nan 0.000 0.444 198 R N 1.336 121.712 120.500 -0.208 0.000 2.075 198 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 198 R C 1.932 178.127 176.300 -0.175 0.000 1.140 198 R CA 2.109 58.111 56.100 -0.163 0.000 0.928 198 R CB -0.352 29.863 30.300 -0.141 0.000 0.834 198 R HN 0.302 nan 8.270 nan 0.000 0.429 199 N N 0.197 118.793 118.700 -0.174 0.000 2.060 199 N HA -0.225 4.515 4.740 -0.001 0.000 0.195 199 N C 1.691 177.083 175.510 -0.196 0.000 1.028 199 N CA 1.580 54.544 53.050 -0.143 0.000 0.861 199 N CB -0.135 38.301 38.487 -0.084 0.000 1.029 199 N HN 0.256 nan 8.380 nan 0.000 0.428 200 K N 0.764 120.944 120.400 -0.366 0.000 2.442 200 K HA -0.038 4.282 4.320 -0.001 0.000 0.198 200 K C 0.579 177.046 176.600 -0.223 0.000 1.042 200 K CA 0.377 56.450 56.287 -0.357 0.000 0.958 200 K CB 0.150 32.265 32.500 -0.642 0.000 0.766 200 K HN -0.050 nan 8.250 nan 0.000 0.474 201 R N 1.667 122.051 120.500 -0.193 0.000 4.390 201 R HA 0.081 4.421 4.340 -0.001 0.000 0.229 201 R C -0.950 175.295 176.300 -0.091 0.000 1.674 201 R CA 0.121 56.144 56.100 -0.128 0.000 1.526 201 R CB -0.225 30.005 30.300 -0.118 0.000 1.418 201 R HN -0.111 nan 8.270 nan 0.000 0.790 233 D N 1.649 122.057 120.400 0.013 0.000 2.948 233 D HA 0.307 4.947 4.640 -0.001 0.000 0.241 233 D C 1.091 177.460 176.300 0.114 0.000 1.198 233 D CA 0.816 54.844 54.000 0.048 0.000 0.926 233 D CB -0.343 40.518 40.800 0.102 0.000 1.151 233 D HN 0.343 nan 8.370 nan 0.000 0.441 234 T N -3.073 111.555 114.554 0.123 0.000 2.847 234 T HA 0.571 4.921 4.350 -0.001 0.000 0.279 234 T C 0.524 175.352 174.700 0.212 0.000 0.984 234 T CA 0.023 62.214 62.100 0.151 0.000 0.988 234 T CB 1.559 70.515 68.868 0.147 0.000 1.040 234 T HN 0.749 nan 8.240 nan 0.000 0.528 235 V N -2.383 117.599 119.914 0.114 0.000 3.074 235 V HA 1.043 5.163 4.120 -0.001 0.000 0.314 235 V C 0.044 175.928 176.094 -0.350 0.000 1.117 235 V CA -0.360 61.864 62.300 -0.126 0.000 1.014 235 V CB 1.324 33.090 31.823 -0.094 0.000 1.057 235 V HN 1.518 nan 8.190 nan 0.000 0.438 236 G N -0.274 108.034 108.800 -0.820 0.000 2.506 236 G HA2 0.937 4.897 3.960 -0.001 0.000 0.292 236 G HA3 0.937 4.897 3.960 -0.001 0.000 0.292 236 G C -1.136 173.561 174.900 -0.339 0.000 1.425 236 G CA -0.107 44.706 45.100 -0.479 0.000 0.788 236 G HN 2.072 nan 8.290 nan 0.000 0.490 237 A N -1.250 121.508 122.820 -0.104 0.000 2.599 237 A HA 0.914 5.234 4.320 -0.001 0.000 0.294 237 A C -0.949 176.652 177.584 0.028 0.000 1.055 237 A CA 0.011 52.024 52.037 -0.041 0.000 0.683 237 A CB 1.393 20.350 19.000 -0.071 0.000 1.278 237 A HN 2.317 nan 8.150 nan 0.000 0.412 238 V N -1.107 118.842 119.914 0.058 0.000 2.789 238 V HA 0.962 5.082 4.120 -0.001 0.000 0.311 238 V C -0.750 175.397 176.094 0.088 0.000 1.073 238 V CA -0.766 61.588 62.300 0.091 0.000 0.921 238 V CB 1.200 33.110 31.823 0.145 0.000 1.009 238 V HN 1.165 nan 8.190 nan 0.000 0.426 239 V N 3.320 123.286 119.914 0.087 0.000 3.049 239 V HA 0.766 4.886 4.120 -0.001 0.000 0.309 239 V C -0.877 175.283 176.094 0.110 0.000 1.148 239 V CA -0.593 61.761 62.300 0.090 0.000 0.990 239 V CB 2.292 34.137 31.823 0.036 0.000 1.039 239 V HN 1.051 nan 8.190 nan 0.000 0.430 240 V N 3.167 123.165 119.914 0.140 0.000 2.623 240 V HA 0.604 4.723 4.120 -0.001 0.000 0.304 240 V C -0.927 175.225 176.094 0.096 0.000 1.054 240 V CA -0.437 61.931 62.300 0.115 0.000 0.882 240 V CB 1.964 33.872 31.823 0.141 0.000 1.002 240 V HN 1.119 nan 8.190 nan 0.000 0.424 241 D N 3.689 124.111 120.400 0.037 0.000 2.478 241 D HA 0.160 4.800 4.640 -0.001 0.000 0.274 241 D C 1.070 177.377 176.300 0.012 0.000 1.234 241 D CA 0.604 54.612 54.000 0.014 0.000 1.069 241 D CB 0.296 41.055 40.800 -0.068 0.000 1.113 241 D HN 0.833 nan 8.370 nan 0.000 0.571 242 H N -2.518 116.580 119.070 0.047 0.000 2.521 242 H HA 0.120 4.676 4.556 -0.001 0.000 0.286 242 H C 0.881 176.231 175.328 0.036 0.000 1.034 242 H CA 1.206 57.280 56.048 0.043 0.000 1.278 242 H CB -0.177 29.605 29.762 0.035 0.000 1.386 242 H HN 0.492 nan 8.280 nan 0.000 0.567 243 E N -0.071 119.912 120.200 -0.361 0.000 2.474 243 E HA 0.147 4.497 4.350 -0.001 0.000 0.194 243 E C 0.949 177.507 176.600 -0.069 0.000 1.041 243 E CA 0.236 56.528 56.400 -0.180 0.000 0.874 243 E CB 0.506 30.055 29.700 -0.253 0.000 0.914 243 E HN 0.764 nan 8.360 nan 0.000 0.498 244 G N 1.880 110.652 108.800 -0.047 0.000 2.144 244 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 244 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 244 G C -0.179 174.719 174.900 -0.003 0.000 0.988 244 G CA -0.464 44.636 45.100 -0.001 0.000 0.659 244 G HN 0.108 nan 8.290 nan 0.000 0.522 245 N N 0.574 119.256 118.700 -0.030 0.000 2.488 245 N HA 0.497 5.237 4.740 -0.001 0.000 0.274 245 N C 0.593 176.106 175.510 0.006 0.000 1.111 245 N CA 0.571 53.610 53.050 -0.019 0.000 0.974 245 N CB 2.241 40.703 38.487 -0.042 0.000 1.089 245 N HN 0.824 nan 8.380 nan 0.000 0.465 246 V N -1.149 118.776 119.914 0.018 0.000 2.994 246 V HA 1.021 5.140 4.120 -0.001 0.000 0.318 246 V C -0.094 176.010 176.094 0.016 0.000 1.085 246 V CA -0.917 61.404 62.300 0.036 0.000 0.998 246 V CB 1.407 33.265 31.823 0.058 0.000 1.063 246 V HN 0.750 nan 8.190 nan 0.000 0.447 247 A N 1.448 124.284 122.820 0.027 0.000 2.606 247 A HA 1.051 5.371 4.320 -0.001 0.000 0.293 247 A C -0.526 177.075 177.584 0.029 0.000 1.082 247 A CA -0.291 51.753 52.037 0.011 0.000 0.685 247 A CB 1.570 20.572 19.000 0.004 0.000 1.284 247 A HN 2.569 nan 8.150 nan 0.000 0.408 248 A N -0.293 122.541 122.820 0.024 0.000 2.572 248 A HA 1.040 5.359 4.320 -0.001 0.000 0.295 248 A C -0.480 177.124 177.584 0.034 0.000 1.072 248 A CA 0.060 52.124 52.037 0.045 0.000 0.691 248 A CB 1.331 20.377 19.000 0.076 0.000 1.291 248 A HN 2.684 nan 8.150 nan 0.000 0.404 249 A N -0.087 122.751 122.820 0.031 0.000 2.587 249 A HA 0.905 5.225 4.320 -0.001 0.000 0.293 249 A C -1.452 176.145 177.584 0.022 0.000 1.087 249 A CA -0.289 51.756 52.037 0.014 0.000 0.692 249 A CB 1.480 20.469 19.000 -0.017 0.000 1.291 249 A HN 2.302 nan 8.150 nan 0.000 0.407 250 V N 0.093 120.021 119.914 0.024 0.000 2.969 250 V HA 0.828 4.948 4.120 -0.001 0.000 0.304 250 V C -0.971 175.141 176.094 0.030 0.000 1.192 250 V CA 0.273 62.597 62.300 0.041 0.000 0.962 250 V CB 2.208 34.090 31.823 0.099 0.000 1.045 250 V HN 1.679 nan 8.190 nan 0.000 0.428 251 S N 3.624 119.343 115.700 0.032 0.000 2.540 251 S HA 0.867 5.337 4.470 -0.001 0.000 0.275 251 S C -1.161 173.475 174.600 0.059 0.000 1.123 251 S CA 0.151 58.373 58.200 0.036 0.000 0.907 251 S CB 1.847 65.058 63.200 0.017 0.000 1.081 251 S HN 1.501 nan 8.310 nan 0.000 0.476 252 S N 1.996 117.735 115.700 0.065 0.000 2.550 252 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 252 S C 0.544 175.185 174.600 0.069 0.000 1.145 252 S CA 0.013 58.257 58.200 0.074 0.000 0.852 252 S CB 1.204 64.453 63.200 0.081 0.000 1.119 252 S HN 1.027 nan 8.310 nan 0.000 0.465 253 G N 1.102 109.944 108.800 0.070 0.000 2.986 253 G HA2 0.508 4.467 3.960 -0.001 0.000 0.213 253 G HA3 0.508 4.467 3.960 -0.001 0.000 0.213 253 G C 0.991 175.930 174.900 0.066 0.000 1.156 253 G CA 0.401 45.540 45.100 0.065 0.000 0.763 253 G HN 1.666 nan 8.290 nan 0.000 0.547 254 G N -0.257 108.585 108.800 0.069 0.000 2.741 254 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.222 254 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.222 254 G C -0.116 174.822 174.900 0.064 0.000 1.364 254 G CA -0.495 44.645 45.100 0.066 0.000 0.866 254 G HN 0.565 nan 8.290 nan 0.000 0.555 255 L N 0.731 121.990 121.223 0.060 0.000 2.453 255 L HA 0.487 4.827 4.340 -0.001 0.000 0.272 255 L C 1.538 178.450 176.870 0.070 0.000 1.182 255 L CA -0.042 54.833 54.840 0.058 0.000 0.858 255 L CB 0.692 42.781 42.059 0.051 0.000 1.120 255 L HN 1.146 nan 8.230 nan 0.000 0.474 256 A N 3.448 126.312 122.820 0.074 0.000 2.511 256 A HA 0.268 4.587 4.320 -0.001 0.000 0.242 256 A C 0.690 178.330 177.584 0.093 0.000 1.069 256 A CA -0.319 51.772 52.037 0.090 0.000 0.763 256 A CB 0.081 19.135 19.000 0.090 0.000 1.001 256 A HN 0.819 nan 8.150 nan 0.000 0.498 257 L N -0.583 120.712 121.223 0.121 0.000 4.496 257 L HA -0.185 4.155 4.340 -0.001 0.000 0.419 257 L C 1.083 178.010 176.870 0.096 0.000 1.139 257 L CA 1.714 56.631 54.840 0.129 0.000 0.975 257 L CB -1.852 40.270 42.059 0.104 0.000 2.099 257 L HN 1.011 nan 8.230 nan 0.000 0.818 258 K N -0.345 120.107 120.400 0.088 0.000 2.336 258 K HA 0.085 4.405 4.320 -0.001 0.000 0.262 258 K C 0.583 177.250 176.600 0.111 0.000 0.992 258 K CA -0.374 55.972 56.287 0.099 0.000 0.927 258 K CB 0.431 32.986 32.500 0.092 0.000 0.956 258 K HN 0.252 nan 8.250 nan 0.000 0.495 259 H N 1.752 120.847 119.070 0.042 0.000 2.707 259 H HA 0.152 4.708 4.556 -0.001 0.000 0.359 259 H C -2.225 173.121 175.328 0.031 0.000 1.113 259 H CA -1.665 54.405 56.048 0.036 0.000 1.422 259 H CB 0.659 30.440 29.762 0.033 0.000 1.443 259 H HN 0.441 nan 8.280 nan 0.000 0.591 260 P HA 0.041 nan 4.420 nan 0.000 0.266 260 P C 0.661 178.111 177.300 0.250 0.000 1.195 260 P CA 1.704 64.833 63.100 0.049 0.000 0.768 260 P CB 0.383 32.030 31.700 -0.088 0.000 0.838 261 G N 2.049 110.930 108.800 0.135 0.000 2.225 261 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 261 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 261 G C 0.439 175.404 174.900 0.108 0.000 0.988 261 G CA -0.049 45.120 45.100 0.115 0.000 0.625 261 G HN 0.705 nan 8.290 nan 0.000 0.527 262 R N 0.661 121.238 120.500 0.129 0.000 2.404 262 R HA 0.434 4.773 4.340 -0.001 0.000 0.315 262 R C -0.092 176.267 176.300 0.099 0.000 1.032 262 R CA -0.027 56.134 56.100 0.101 0.000 0.992 262 R CB 0.330 30.694 30.300 0.107 0.000 0.959 262 R HN 0.093 nan 8.270 nan 0.000 0.428 263 V N 4.604 124.581 119.914 0.104 0.000 2.483 263 V HA 0.555 4.675 4.120 -0.001 0.000 0.295 263 V C 0.905 177.068 176.094 0.114 0.000 1.035 263 V CA -0.262 62.116 62.300 0.129 0.000 0.896 263 V CB 1.652 33.586 31.823 0.186 0.000 0.986 263 V HN 1.011 nan 8.190 nan 0.000 0.447 264 G N 2.419 111.283 108.800 0.107 0.000 2.971 264 G HA2 0.438 4.398 3.960 -0.001 0.000 0.235 264 G HA3 0.438 4.398 3.960 -0.001 0.000 0.235 264 G C 0.525 175.474 174.900 0.082 0.000 1.351 264 G CA 0.200 45.352 45.100 0.087 0.000 1.039 264 G HN 0.702 nan 8.290 nan 0.000 0.563 265 Q N -0.825 119.017 119.800 0.070 0.000 2.135 265 Q HA 0.008 4.347 4.340 -0.001 0.000 0.204 265 Q C 2.262 178.303 176.000 0.068 0.000 0.981 265 Q CA 2.631 58.471 55.803 0.062 0.000 0.856 265 Q CB -0.661 28.112 28.738 0.058 0.000 0.902 265 Q HN 0.528 nan 8.270 nan 0.000 0.425 266 A N 0.529 123.395 122.820 0.077 0.000 2.131 266 A HA 0.119 4.438 4.320 -0.001 0.000 0.220 266 A C 2.206 179.834 177.584 0.074 0.000 1.158 266 A CA 1.520 53.605 52.037 0.080 0.000 0.665 266 A CB -0.688 18.359 19.000 0.079 0.000 0.795 266 A HN 0.610 nan 8.150 nan 0.000 0.460 267 A N -1.140 121.719 122.820 0.065 0.000 2.197 267 A HA 0.500 4.819 4.320 -0.001 0.000 0.210 267 A C 0.675 178.185 177.584 -0.125 0.000 1.180 267 A CA -0.224 51.819 52.037 0.009 0.000 0.846 267 A CB 0.008 19.084 19.000 0.127 0.000 0.884 267 A HN 0.357 nan 8.150 nan 0.000 0.487 268 L N 0.357 121.566 121.223 -0.022 0.000 2.290 268 L HA 0.283 4.623 4.340 -0.001 0.000 0.284 268 L C -0.005 176.898 176.870 0.055 0.000 1.078 268 L CA -0.926 53.890 54.840 -0.039 0.000 0.815 268 L CB 0.436 42.493 42.059 -0.002 0.000 1.162 268 L HN 0.364 nan 8.230 nan 0.000 0.435 269 Y N 2.975 123.158 120.300 -0.196 0.000 2.805 269 Y HA 0.167 4.717 4.550 -0.001 0.000 0.331 269 Y C 1.281 177.093 175.900 -0.147 0.000 1.241 269 Y CA 1.409 59.240 58.100 -0.448 0.000 1.546 269 Y CB 0.473 38.552 38.460 -0.634 0.000 1.248 269 Y HN 0.827 nan 8.280 nan 0.000 0.559 270 G N 2.209 110.797 108.800 -0.352 0.000 2.284 270 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.247 270 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.247 270 G C 1.023 175.788 174.900 -0.226 0.000 1.012 270 G CA 0.337 45.222 45.100 -0.359 0.000 0.618 270 G HN 0.759 nan 8.290 nan 0.000 0.521 271 C N 0.557 119.796 119.300 -0.103 0.000 2.520 271 C HA 0.515 4.975 4.460 -0.001 0.000 0.291 271 C C 3.104 178.091 174.990 -0.004 0.000 1.364 271 C CA 1.565 60.545 59.018 -0.064 0.000 1.781 271 C CB -0.869 26.852 27.740 -0.030 0.000 2.171 271 C HN 0.761 nan 8.230 nan 0.000 0.516 272 G N -0.256 108.578 108.800 0.057 0.000 2.404 272 G HA2 0.094 4.054 3.960 -0.001 0.000 0.214 272 G HA3 0.094 4.054 3.960 -0.001 0.000 0.214 272 G C 0.571 175.539 174.900 0.113 0.000 1.189 272 G CA 1.612 46.766 45.100 0.090 0.000 0.789 272 G HN 0.728 nan 8.290 nan 0.000 0.533 273 C N -4.787 114.609 119.300 0.160 0.000 3.323 273 C HA 0.859 5.318 4.460 -0.001 0.000 0.324 273 C C -1.466 173.687 174.990 0.273 0.000 1.428 273 C CA -1.721 57.406 59.018 0.181 0.000 1.368 273 C CB 1.234 29.068 27.740 0.157 0.000 1.731 273 C HN 0.418 nan 8.230 nan 0.000 0.455 274 W N 0.739 122.029 121.300 -0.016 0.000 3.571 274 W HA 0.589 5.249 4.660 -0.001 0.000 0.294 274 W C -1.601 174.919 176.519 0.003 0.000 1.257 274 W CA -0.004 57.306 57.345 -0.057 0.000 1.206 274 W CB 2.046 31.425 29.460 -0.135 0.000 1.325 274 W HN 1.341 nan 8.180 nan 0.000 0.546 275 A N 3.610 126.174 122.820 -0.426 0.000 2.437 275 A HA 0.590 4.910 4.320 -0.001 0.000 0.293 275 A C -1.620 175.778 177.584 -0.310 0.000 1.038 275 A CA -0.464 51.453 52.037 -0.200 0.000 0.708 275 A CB 2.021 20.955 19.000 -0.109 0.000 1.251 275 A HN 0.510 nan 8.150 nan 0.000 0.409 276 E N 2.620 122.777 120.200 -0.073 0.000 2.313 276 E HA 0.208 4.557 4.350 -0.001 0.000 0.280 276 E C -1.002 175.633 176.600 0.060 0.000 0.898 276 E CA -0.397 55.996 56.400 -0.011 0.000 0.803 276 E CB 1.063 30.852 29.700 0.148 0.000 1.286 276 E HN 0.867 nan 8.360 nan 0.000 0.401 277 N N 1.374 120.092 118.700 0.029 0.000 2.371 277 N HA 0.086 4.826 4.740 -0.001 0.000 0.243 277 N C -0.342 175.194 175.510 0.044 0.000 1.287 277 N CA 0.088 53.159 53.050 0.035 0.000 0.911 277 N CB 0.672 39.165 38.487 0.010 0.000 1.142 277 N HN 0.373 nan 8.380 nan 0.000 0.451 278 T N 0.584 115.157 114.554 0.032 0.000 2.923 278 T HA 0.207 4.557 4.350 -0.001 0.000 0.304 278 T C 0.555 175.251 174.700 -0.008 0.000 1.044 278 T CA 0.000 62.105 62.100 0.008 0.000 1.141 278 T CB 0.402 69.253 68.868 -0.028 0.000 1.023 278 T HN 0.671 nan 8.240 nan 0.000 0.533 279 G N 0.283 109.072 108.800 -0.018 0.000 2.782 279 G HA2 0.610 4.569 3.960 -0.001 0.000 0.304 279 G HA3 0.610 4.569 3.960 -0.001 0.000 0.304 279 G C 0.793 175.634 174.900 -0.099 0.000 1.315 279 G CA -0.117 44.955 45.100 -0.047 0.000 0.791 279 G HN 0.684 nan 8.290 nan 0.000 0.519 280 A N -0.811 121.894 122.820 -0.191 0.000 1.877 280 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 280 A C 1.788 179.197 177.584 -0.292 0.000 1.186 280 A CA 2.095 53.949 52.037 -0.306 0.000 0.620 280 A CB -0.808 17.889 19.000 -0.506 0.000 0.822 280 A HN 0.601 nan 8.150 nan 0.000 0.443 281 H N -0.213 118.851 119.070 -0.010 0.000 2.553 281 H HA 0.078 4.633 4.556 -0.001 0.000 0.265 281 H C -0.430 174.884 175.328 -0.023 0.000 0.964 281 H CA 0.649 56.682 56.048 -0.025 0.000 1.156 281 H CB -0.053 29.687 29.762 -0.037 0.000 1.411 281 H HN 0.691 nan 8.280 nan 0.000 0.558 282 N N 0.324 119.065 118.700 0.068 0.000 2.577 282 N HA 0.131 4.871 4.740 -0.001 0.000 0.275 282 N C -2.814 172.702 175.510 0.011 0.000 1.091 282 N CA -1.685 51.409 53.050 0.073 0.000 0.843 282 N CB 2.411 40.975 38.487 0.128 0.000 1.295 282 N HN -0.193 nan 8.380 nan 0.000 0.530 283 P HA -0.041 nan 4.420 nan 0.000 0.220 283 P C -0.588 176.481 177.300 -0.386 0.000 1.148 283 P CA 1.277 64.211 63.100 -0.276 0.000 0.803 283 P CB -0.029 31.412 31.700 -0.432 0.000 0.782 284 Y N -1.486 118.830 120.300 0.026 0.000 2.409 284 Y HA 0.375 4.925 4.550 -0.001 0.000 0.339 284 Y C 0.868 176.796 175.900 0.047 0.000 1.033 284 Y CA -0.970 57.148 58.100 0.030 0.000 1.094 284 Y CB 0.962 39.438 38.460 0.028 0.000 1.210 284 Y HN -0.373 nan 8.280 nan 0.000 0.456 285 S N 1.959 117.773 115.700 0.190 0.000 2.505 285 S HA 0.396 4.866 4.470 -0.001 0.000 0.276 285 S C -0.004 174.692 174.600 0.159 0.000 1.274 285 S CA -0.584 57.698 58.200 0.136 0.000 1.053 285 S CB 0.086 63.341 63.200 0.091 0.000 0.919 285 S HN 0.687 nan 8.310 nan 0.000 0.490 286 T N -0.260 114.390 114.554 0.159 0.000 2.900 286 T HA 0.834 5.184 4.350 -0.001 0.000 0.295 286 T C -0.825 173.969 174.700 0.158 0.000 1.044 286 T CA -1.010 61.187 62.100 0.162 0.000 0.995 286 T CB 1.850 70.832 68.868 0.189 0.000 1.072 286 T HN 0.625 nan 8.240 nan 0.000 0.473 287 A N 1.975 124.883 122.820 0.147 0.000 2.381 287 A HA 0.770 5.090 4.320 -0.001 0.000 0.299 287 A C -1.030 176.645 177.584 0.152 0.000 1.049 287 A CA -0.750 51.371 52.037 0.140 0.000 0.715 287 A CB 1.629 20.699 19.000 0.117 0.000 1.222 287 A HN 0.986 nan 8.150 nan 0.000 0.428 288 V N 0.993 121.007 119.914 0.166 0.000 2.789 288 V HA 0.821 4.940 4.120 -0.001 0.000 0.311 288 V C 0.015 176.196 176.094 0.144 0.000 1.073 288 V CA -0.520 61.866 62.300 0.143 0.000 0.921 288 V CB 2.051 33.942 31.823 0.113 0.000 1.009 288 V HN 0.970 nan 8.190 nan 0.000 0.426 289 S N 2.087 117.876 115.700 0.147 0.000 2.536 289 S HA 0.862 5.331 4.470 -0.001 0.000 0.287 289 S C -0.358 174.336 174.600 0.157 0.000 1.101 289 S CA -0.065 58.241 58.200 0.176 0.000 0.950 289 S CB 1.950 65.279 63.200 0.216 0.000 1.056 289 S HN 1.121 nan 8.310 nan 0.000 0.481 290 T N 0.241 114.878 114.554 0.138 0.000 2.910 290 T HA 0.868 5.217 4.350 -0.001 0.000 0.287 290 T C -0.321 174.379 174.700 -0.000 0.000 1.050 290 T CA -0.740 61.370 62.100 0.017 0.000 1.011 290 T CB 1.577 70.433 68.868 -0.019 0.000 1.195 290 T HN 0.666 nan 8.240 nan 0.000 0.540 291 S N -1.251 114.384 115.700 -0.108 0.000 2.567 291 S HA 0.768 5.237 4.470 -0.001 0.000 0.270 291 S C -0.216 174.371 174.600 -0.021 0.000 1.152 291 S CA 0.523 58.676 58.200 -0.080 0.000 0.835 291 S CB 0.912 63.939 63.200 -0.289 0.000 1.115 291 S HN 2.312 nan 8.310 nan 0.000 0.459 292 G N 0.783 109.598 108.800 0.024 0.000 2.297 292 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.209 292 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.209 292 G C -0.084 174.843 174.900 0.045 0.000 1.267 292 G CA -0.214 44.923 45.100 0.062 0.000 1.127 292 G HN 1.717 nan 8.290 nan 0.000 0.498 293 C N 2.369 121.686 119.300 0.029 0.000 2.663 293 C HA 0.533 4.992 4.460 -0.001 0.000 0.398 293 C C 2.338 177.292 174.990 -0.061 0.000 1.356 293 C CA 1.136 60.075 59.018 -0.132 0.000 1.629 293 C CB -0.715 26.686 27.740 -0.564 0.000 2.402 293 C HN 1.852 nan 8.230 nan 0.000 0.598 294 G N 4.302 113.085 108.800 -0.028 0.000 2.553 294 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 294 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 294 G C 1.419 176.345 174.900 0.043 0.000 1.195 294 G CA 1.029 46.143 45.100 0.024 0.000 0.779 294 G HN 0.853 nan 8.290 nan 0.000 0.577 295 E N 0.447 120.654 120.200 0.012 0.000 2.097 295 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 295 E C 2.091 178.808 176.600 0.194 0.000 1.000 295 E CA 1.351 57.799 56.400 0.079 0.000 0.804 295 E CB -0.627 29.114 29.700 0.068 0.000 0.740 295 E HN 0.757 nan 8.360 nan 0.000 0.454 296 H N 0.214 119.352 119.070 0.113 0.000 2.353 296 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 296 H C 2.403 177.893 175.328 0.271 0.000 1.090 296 H CA 0.809 56.952 56.048 0.159 0.000 1.327 296 H CB -0.027 29.822 29.762 0.146 0.000 1.383 296 H HN 0.060 nan 8.280 nan 0.000 0.508 297 L N 0.075 121.507 121.223 0.348 0.000 2.093 297 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 297 L C 2.442 179.366 176.870 0.090 0.000 1.085 297 L CA 0.426 55.379 54.840 0.189 0.000 0.755 297 L CB -0.171 41.942 42.059 0.090 0.000 0.904 297 L HN 0.119 nan 8.230 nan 0.000 0.435 298 V N -0.478 119.491 119.914 0.092 0.000 2.283 298 V HA -0.189 3.931 4.120 -0.001 0.000 0.243 298 V C 2.642 178.748 176.094 0.019 0.000 1.039 298 V CA 1.374 63.700 62.300 0.043 0.000 1.016 298 V CB -0.545 31.313 31.823 0.058 0.000 0.650 298 V HN 0.393 nan 8.190 nan 0.000 0.449 299 R N 1.046 121.588 120.500 0.070 0.000 2.159 299 R HA -0.116 4.224 4.340 -0.001 0.000 0.237 299 R C 2.153 178.385 176.300 -0.112 0.000 1.131 299 R CA 1.794 57.922 56.100 0.046 0.000 0.982 299 R CB -1.594 28.805 30.300 0.165 0.000 0.868 299 R HN 0.742 nan 8.270 nan 0.000 0.453 300 T N -2.248 112.278 114.554 -0.046 0.000 3.069 300 T HA 0.238 4.587 4.350 -0.001 0.000 0.252 300 T C 0.988 175.579 174.700 -0.181 0.000 1.053 300 T CA -0.288 61.739 62.100 -0.120 0.000 0.964 300 T CB -0.272 68.659 68.868 0.105 0.000 1.005 300 T HN 0.215 nan 8.240 nan 0.000 0.532 301 I N 0.891 121.362 120.570 -0.166 0.000 6.272 301 I HA -0.261 3.908 4.170 -0.001 0.000 0.126 301 I C 1.386 177.351 176.117 -0.254 0.000 1.619 301 I CA -0.270 60.900 61.300 -0.216 0.000 2.452 301 I CB -1.428 36.402 38.000 -0.283 0.000 3.064 301 I HN 0.263 nan 8.210 nan 0.000 0.279 302 L N 1.865 122.972 121.223 -0.195 0.000 1.997 302 L HA -0.260 4.080 4.340 -0.001 0.000 0.216 302 L C 2.685 179.400 176.870 -0.259 0.000 1.074 302 L CA 2.775 57.472 54.840 -0.238 0.000 0.763 302 L CB -0.509 41.367 42.059 -0.304 0.000 0.890 302 L HN 0.538 nan 8.230 nan 0.000 0.434 303 A N -0.637 122.056 122.820 -0.212 0.000 1.884 303 A HA -0.335 3.985 4.320 -0.001 0.000 0.219 303 A C 2.568 179.962 177.584 -0.316 0.000 1.197 303 A CA 2.371 54.311 52.037 -0.161 0.000 0.637 303 A CB -0.770 18.209 19.000 -0.035 0.000 0.827 303 A HN 0.522 nan 8.150 nan 0.000 0.450 304 R N -0.801 119.340 120.500 -0.598 0.000 2.092 304 R HA -0.166 4.174 4.340 -0.001 0.000 0.231 304 R C 2.130 177.893 176.300 -0.895 0.000 1.119 304 R CA 1.700 57.096 56.100 -1.173 0.000 0.970 304 R CB -0.209 29.191 30.300 -1.501 0.000 0.864 304 R HN 0.535 nan 8.270 nan 0.000 0.440 305 E N 0.171 120.025 120.200 -0.578 0.000 2.077 305 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 305 E C 1.782 178.226 176.600 -0.260 0.000 0.989 305 E CA 1.723 57.889 56.400 -0.390 0.000 0.800 305 E CB -0.377 29.163 29.700 -0.266 0.000 0.746 305 E HN 0.385 nan 8.360 nan 0.000 0.452 306 C N -0.502 118.656 119.300 -0.237 0.000 2.429 306 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 306 C C 2.947 177.879 174.990 -0.096 0.000 1.262 306 C CA 1.158 60.089 59.018 -0.145 0.000 1.733 306 C CB -1.161 26.502 27.740 -0.128 0.000 2.010 306 C HN 0.532 nan 8.230 nan 0.000 0.483 307 S N -0.549 115.075 115.700 -0.126 0.000 2.359 307 S HA -0.216 4.254 4.470 -0.001 0.000 0.224 307 S C 1.646 176.306 174.600 0.100 0.000 1.035 307 S CA 1.592 59.797 58.200 0.008 0.000 1.018 307 S CB -0.579 62.628 63.200 0.011 0.000 0.876 307 S HN 0.777 nan 8.310 nan 0.000 0.448 308 H N -0.022 118.972 119.070 -0.127 0.000 2.389 308 H HA 0.039 4.594 4.556 -0.001 0.000 0.299 308 H C 2.453 177.750 175.328 -0.052 0.000 1.081 308 H CA 0.768 56.767 56.048 -0.082 0.000 1.345 308 H CB -0.132 29.551 29.762 -0.130 0.000 1.393 308 H HN 0.549 nan 8.280 nan 0.000 0.520 309 A N 1.123 123.975 122.820 0.052 0.000 1.930 309 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 309 A C 2.194 179.769 177.584 -0.014 0.000 1.175 309 A CA 0.861 52.898 52.037 0.001 0.000 0.627 309 A CB -0.633 18.344 19.000 -0.038 0.000 0.815 309 A HN 0.289 nan 8.150 nan 0.000 0.443 310 L N -0.136 121.077 121.223 -0.017 0.000 2.633 310 L HA -0.106 4.234 4.340 -0.001 0.000 0.235 310 L C 1.802 178.639 176.870 -0.054 0.000 1.163 310 L CA 0.265 55.067 54.840 -0.064 0.000 0.859 310 L CB -0.235 41.793 42.059 -0.052 0.000 0.973 310 L HN 0.350 nan 8.230 nan 0.000 0.451 311 Q N 0.005 119.840 119.800 0.057 0.000 2.403 311 Q HA 0.214 4.554 4.340 -0.001 0.000 0.203 311 Q C 0.849 176.940 176.000 0.152 0.000 0.932 311 Q CA 0.169 56.081 55.803 0.182 0.000 0.945 311 Q CB 0.052 28.877 28.738 0.145 0.000 1.045 311 Q HN 0.408 nan 8.270 nan 0.000 0.511 312 A N 0.504 123.346 122.820 0.036 0.000 2.304 312 A HA 0.120 4.439 4.320 -0.001 0.000 0.271 312 A C 1.127 178.712 177.584 0.000 0.000 1.091 312 A CA -0.314 51.738 52.037 0.026 0.000 0.812 312 A CB 0.622 19.617 19.000 -0.009 0.000 1.056 312 A HN 0.178 nan 8.150 nan 0.000 0.489 313 E N 0.027 120.249 120.200 0.036 0.000 2.070 313 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 313 E C -0.085 176.483 176.600 -0.055 0.000 1.004 313 E CA 1.374 57.793 56.400 0.032 0.000 0.805 313 E CB 0.114 29.840 29.700 0.043 0.000 0.744 313 E HN 0.722 nan 8.360 nan 0.000 0.451 314 D N -0.912 119.456 120.400 -0.053 0.000 2.411 314 D HA 0.143 4.783 4.640 -0.001 0.000 0.225 314 D C 0.414 176.661 176.300 -0.088 0.000 1.156 314 D CA 0.129 54.089 54.000 -0.066 0.000 0.874 314 D CB 1.242 42.020 40.800 -0.037 0.000 1.034 314 D HN 0.136 nan 8.370 nan 0.000 0.502 315 A N 4.734 127.470 122.820 -0.138 0.000 1.883 315 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 315 A C 2.071 179.590 177.584 -0.110 0.000 1.186 315 A CA 1.299 53.240 52.037 -0.159 0.000 0.624 315 A CB -0.739 18.134 19.000 -0.212 0.000 0.822 315 A HN 0.813 nan 8.150 nan 0.000 0.444 316 H N -0.588 118.379 119.070 -0.172 0.000 2.290 316 H HA -0.176 4.379 4.556 -0.001 0.000 0.298 316 H C 2.226 177.478 175.328 -0.127 0.000 1.087 316 H CA 2.357 58.305 56.048 -0.166 0.000 1.291 316 H CB -0.199 29.457 29.762 -0.177 0.000 1.369 316 H HN 0.503 nan 8.280 nan 0.000 0.492 317 Q N 0.755 120.618 119.800 0.107 0.000 2.124 317 Q HA -0.029 4.310 4.340 -0.001 0.000 0.202 317 Q C 2.356 178.339 176.000 -0.028 0.000 0.977 317 Q CA 1.880 57.715 55.803 0.053 0.000 0.850 317 Q CB -0.604 28.151 28.738 0.029 0.000 0.901 317 Q HN 0.499 nan 8.270 nan 0.000 0.429 318 A N 0.056 122.845 122.820 -0.051 0.000 1.877 318 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 318 A C 1.997 179.531 177.584 -0.082 0.000 1.186 318 A CA 1.514 53.514 52.037 -0.061 0.000 0.620 318 A CB -0.857 18.102 19.000 -0.067 0.000 0.822 318 A HN 0.462 nan 8.150 nan 0.000 0.443 319 L N -0.774 120.374 121.223 -0.125 0.000 2.056 319 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 319 L C 2.230 179.015 176.870 -0.141 0.000 1.078 319 L CA 1.920 56.673 54.840 -0.145 0.000 0.749 319 L CB -0.658 41.285 42.059 -0.195 0.000 0.901 319 L HN 0.359 nan 8.230 nan 0.000 0.433 320 L N -0.104 121.018 121.223 -0.169 0.000 2.012 320 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 320 L C 2.381 179.216 176.870 -0.059 0.000 1.073 320 L CA 1.951 56.716 54.840 -0.126 0.000 0.748 320 L CB -0.810 41.186 42.059 -0.105 0.000 0.891 320 L HN 0.424 nan 8.230 nan 0.000 0.431 321 E N -0.880 119.293 120.200 -0.045 0.000 2.110 321 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 321 E C 0.835 177.426 176.600 -0.015 0.000 0.988 321 E CA 1.130 57.517 56.400 -0.022 0.000 0.804 321 E CB -0.358 29.330 29.700 -0.019 0.000 0.745 321 E HN 0.536 nan 8.360 nan 0.000 0.458 325 N N 0.842 119.563 118.700 0.035 0.000 2.336 325 N HA 0.011 4.750 4.740 -0.001 0.000 0.177 325 N C 1.022 176.562 175.510 0.051 0.000 1.018 325 N CA 0.896 53.964 53.050 0.031 0.000 0.878 325 N CB 0.235 38.733 38.487 0.018 0.000 0.997 325 N HN 0.051 nan 8.380 nan 0.000 0.433 326 K N -0.449 119.992 120.400 0.068 0.000 2.404 326 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 326 K C 0.589 177.295 176.600 0.176 0.000 1.023 326 K CA -0.046 56.289 56.287 0.081 0.000 1.094 326 K CB 0.294 32.810 32.500 0.026 0.000 0.841 326 K HN 0.125 nan 8.250 nan 0.000 0.523 327 F N 0.014 119.948 119.950 -0.027 0.000 2.043 327 F HA 0.261 4.788 4.527 -0.001 0.000 0.236 327 F C 1.762 177.543 175.800 -0.031 0.000 1.117 327 F CA -0.409 57.574 58.000 -0.027 0.000 1.263 327 F CB -0.452 38.533 39.000 -0.026 0.000 1.642 327 F HN -0.277 nan 8.300 nan 0.000 0.518 328 I N 0.337 120.853 120.570 -0.089 0.000 2.118 328 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 328 I C 1.487 177.521 176.117 -0.139 0.000 1.070 328 I CA 1.950 63.129 61.300 -0.202 0.000 1.327 328 I CB -0.519 37.437 38.000 -0.073 0.000 1.034 328 I HN 0.142 nan 8.210 nan 0.000 0.405 329 S N 0.157 115.826 115.700 -0.052 0.000 2.660 329 S HA 0.064 4.534 4.470 -0.001 0.000 0.227 329 S C 0.655 175.249 174.600 -0.010 0.000 0.948 329 S CA -0.192 57.986 58.200 -0.036 0.000 0.948 329 S CB -0.137 63.054 63.200 -0.015 0.000 0.779 329 S HN 0.381 nan 8.310 nan 0.000 0.487 330 S N 2.684 118.386 115.700 0.003 0.000 2.537 330 S HA 0.138 4.607 4.470 -0.001 0.000 0.286 330 S C -1.691 172.952 174.600 0.072 0.000 1.299 330 S CA -1.188 57.061 58.200 0.081 0.000 1.067 330 S CB 0.758 64.035 63.200 0.128 0.000 0.864 330 S HN 0.043 nan 8.310 nan 0.000 0.494 331 P HA -0.029 nan 4.420 nan 0.000 0.221 331 P C 0.525 177.744 177.300 -0.134 0.000 1.145 331 P CA 1.038 64.104 63.100 -0.057 0.000 0.795 331 P CB -0.008 31.620 31.700 -0.119 0.000 0.775 332 F N -1.623 118.307 119.950 -0.034 0.000 2.699 332 F HA 0.048 4.575 4.527 -0.001 0.000 0.298 332 F C 1.589 177.361 175.800 -0.046 0.000 1.154 332 F CA 1.006 58.990 58.000 -0.026 0.000 1.457 332 F CB -0.424 38.572 39.000 -0.007 0.000 1.106 332 F HN -0.127 nan 8.300 nan 0.000 0.585 333 L N -1.468 119.780 121.223 0.042 0.000 3.333 333 L HA 0.360 4.700 4.340 -0.001 0.000 0.299 333 L C 1.914 178.719 176.870 -0.108 0.000 1.256 333 L CA -0.014 54.782 54.840 -0.074 0.000 1.037 333 L CB -0.149 41.785 42.059 -0.209 0.000 1.423 333 L HN -0.003 nan 8.230 nan 0.000 0.605 334 A N 0.047 122.819 122.820 -0.080 0.000 1.940 334 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 334 A C 2.283 179.823 177.584 -0.072 0.000 1.176 334 A CA 2.187 54.176 52.037 -0.081 0.000 0.631 334 A CB -0.285 18.668 19.000 -0.079 0.000 0.814 334 A HN 0.358 nan 8.150 nan 0.000 0.446 335 S N -0.000 115.663 115.700 -0.061 0.000 2.555 335 S HA 0.020 4.489 4.470 -0.001 0.000 0.230 335 S C 0.353 174.929 174.600 -0.040 0.000 0.978 335 S CA 0.273 58.446 58.200 -0.044 0.000 0.934 335 S CB -0.118 63.064 63.200 -0.029 0.000 0.766 335 S HN 0.543 nan 8.310 nan 0.000 0.533 336 E N 2.601 122.762 120.200 -0.066 0.000 2.277 336 E HA 0.221 4.571 4.350 -0.001 0.000 0.274 336 E C -0.839 175.715 176.600 -0.075 0.000 1.022 336 E CA -0.659 55.702 56.400 -0.066 0.000 0.853 336 E CB 0.713 30.334 29.700 -0.131 0.000 1.086 336 E HN 0.220 nan 8.360 nan 0.000 0.397 337 D N 0.433 120.809 120.400 -0.040 0.000 2.518 337 D HA 0.453 5.093 4.640 -0.001 0.000 0.230 337 D C 0.351 176.631 176.300 -0.035 0.000 1.138 337 D CA -0.760 53.218 54.000 -0.036 0.000 0.964 337 D CB 0.343 41.133 40.800 -0.015 0.000 1.011 337 D HN 0.560 nan 8.370 nan 0.000 0.517 338 G N -0.148 108.605 108.800 -0.077 0.000 3.225 338 G HA2 0.089 4.049 3.960 -0.001 0.000 0.686 338 G HA3 0.089 4.049 3.960 -0.001 0.000 0.686 338 G C -1.046 173.769 174.900 -0.142 0.000 1.105 338 G CA -0.885 44.171 45.100 -0.073 0.000 0.831 338 G HN 0.455 nan 8.290 nan 0.000 0.578 339 V N 3.415 123.187 119.914 -0.236 0.000 2.417 339 V HA 0.717 4.837 4.120 -0.001 0.000 0.291 339 V C 0.578 176.610 176.094 -0.104 0.000 1.024 339 V CA -0.657 61.365 62.300 -0.463 0.000 0.861 339 V CB 1.589 32.909 31.823 -0.839 0.000 0.985 339 V HN 0.690 nan 8.190 nan 0.000 0.436 340 L N 4.931 126.335 121.223 0.301 0.000 2.343 340 L HA 0.947 5.287 4.340 -0.001 0.000 0.278 340 L C 0.370 177.528 176.870 0.481 0.000 0.996 340 L CA -0.095 54.945 54.840 0.334 0.000 0.831 340 L CB 1.734 43.928 42.059 0.225 0.000 1.232 340 L HN 0.840 nan 8.230 nan 0.000 0.413 341 G N 1.398 110.505 108.800 0.511 0.000 2.466 341 G HA2 0.638 4.598 3.960 -0.001 0.000 0.291 341 G HA3 0.638 4.598 3.960 -0.001 0.000 0.291 341 G C -1.581 173.440 174.900 0.202 0.000 1.460 341 G CA -0.113 45.204 45.100 0.362 0.000 0.791 341 G HN 0.759 nan 8.290 nan 0.000 0.505 342 G N -1.674 107.141 108.800 0.026 0.000 2.692 342 G HA2 0.947 4.906 3.960 -0.001 0.000 0.291 342 G HA3 0.947 4.906 3.960 -0.001 0.000 0.291 342 G C -0.968 173.879 174.900 -0.088 0.000 1.423 342 G CA 0.203 45.319 45.100 0.027 0.000 0.843 342 G HN 1.983 nan 8.290 nan 0.000 0.486 343 V N -1.780 118.116 119.914 -0.029 0.000 3.114 343 V HA 0.868 4.988 4.120 -0.001 0.000 0.308 343 V C -0.494 175.660 176.094 0.099 0.000 1.168 343 V CA -1.233 61.053 62.300 -0.022 0.000 1.015 343 V CB 1.627 33.414 31.823 -0.059 0.000 1.050 343 V HN 1.204 nan 8.190 nan 0.000 0.433 344 I N 1.894 122.554 120.570 0.150 0.000 2.509 344 I HA 0.967 5.137 4.170 -0.001 0.000 0.293 344 I C -0.370 175.867 176.117 0.200 0.000 1.020 344 I CA -1.075 60.377 61.300 0.255 0.000 1.088 344 I CB 1.827 40.015 38.000 0.313 0.000 1.267 344 I HN 0.807 nan 8.210 nan 0.000 0.430 345 V N 3.990 124.025 119.914 0.201 0.000 3.078 345 V HA 0.761 4.881 4.120 -0.001 0.000 0.311 345 V C -1.308 174.899 176.094 0.189 0.000 1.138 345 V CA -0.848 61.542 62.300 0.149 0.000 1.007 345 V CB 2.102 33.963 31.823 0.063 0.000 1.045 345 V HN 0.930 nan 8.190 nan 0.000 0.432 346 L N 2.602 123.923 121.223 0.163 0.000 2.431 346 L HA 0.798 5.138 4.340 -0.001 0.000 0.266 346 L C -0.687 176.245 176.870 0.103 0.000 0.978 346 L CA -0.648 54.295 54.840 0.172 0.000 0.822 346 L CB 1.890 44.084 42.059 0.225 0.000 1.310 346 L HN 1.009 nan 8.230 nan 0.000 0.409 347 R N 2.968 123.502 120.500 0.057 0.000 2.575 347 R HA 0.665 5.004 4.340 -0.001 0.000 0.293 347 R C -1.665 174.671 176.300 0.060 0.000 0.983 347 R CA -0.268 55.854 56.100 0.037 0.000 0.887 347 R CB 2.140 32.391 30.300 -0.083 0.000 1.184 347 R HN 0.671 nan 8.270 nan 0.000 0.445 348 S N 2.869 118.646 115.700 0.128 0.000 2.569 348 S HA 0.789 5.259 4.470 -0.001 0.000 0.280 348 S C -1.247 173.457 174.600 0.174 0.000 1.111 348 S CA -0.462 57.812 58.200 0.124 0.000 0.887 348 S CB 1.105 64.355 63.200 0.084 0.000 1.095 348 S HN 0.827 nan 8.310 nan 0.000 0.476 349 C N 2.378 121.757 119.300 0.133 0.000 3.285 349 C HA 0.673 5.132 4.460 -0.001 0.000 0.325 349 C C -0.973 174.044 174.990 0.045 0.000 1.304 349 C CA -1.148 57.917 59.018 0.078 0.000 1.319 349 C CB 0.659 28.445 27.740 0.075 0.000 1.640 349 C HN 0.989 nan 8.230 nan 0.000 0.477 350 R N 1.157 121.665 120.500 0.014 0.000 2.248 350 R HA 0.382 4.721 4.340 -0.001 0.000 0.328 350 R C 0.996 177.303 176.300 0.012 0.000 1.067 350 R CA 0.259 56.367 56.100 0.014 0.000 0.924 350 R CB 0.604 30.907 30.300 0.004 0.000 1.013 350 R HN 0.995 nan 8.270 nan 0.000 0.454 351 C N -0.383 118.929 119.300 0.020 0.000 2.735 351 C HA 0.263 4.723 4.460 -0.001 0.000 0.271 351 C C 0.658 175.655 174.990 0.012 0.000 1.281 351 C CA -0.291 58.738 59.018 0.018 0.000 1.719 351 C CB -0.700 27.055 27.740 0.024 0.000 2.024 351 C HN 0.745 nan 8.230 nan 0.000 0.566 352 S N -0.414 115.294 115.700 0.013 0.000 2.595 352 S HA 0.783 5.253 4.470 -0.001 0.000 0.270 352 S C -1.061 173.547 174.600 0.013 0.000 1.145 352 S CA 0.233 58.440 58.200 0.011 0.000 0.825 352 S CB 0.989 64.196 63.200 0.012 0.000 1.107 352 S HN 1.834 nan 8.310 nan 0.000 0.461 353 A N 0.571 123.398 122.820 0.011 0.000 2.612 353 A HA 0.807 5.127 4.320 -0.001 0.000 0.293 353 A C -1.545 176.045 177.584 0.010 0.000 1.075 353 A CA -0.820 51.225 52.037 0.012 0.000 0.680 353 A CB 1.437 20.443 19.000 0.010 0.000 1.279 353 A HN 0.812 nan 8.150 nan 0.000 0.411 354 E N 1.281 121.487 120.200 0.011 0.000 2.683 354 E HA 0.275 4.624 4.350 -0.001 0.000 0.224 354 E C -2.132 174.473 176.600 0.008 0.000 1.046 354 E CA -1.460 54.945 56.400 0.009 0.000 0.811 354 E CB 1.181 30.887 29.700 0.009 0.000 1.296 354 E HN 0.362 nan 8.360 nan 0.000 0.421 355 P HA -0.147 nan 4.420 nan 0.000 0.224 355 P C -0.275 177.028 177.300 0.005 0.000 1.142 355 P CA 1.261 64.364 63.100 0.006 0.000 0.778 355 P CB 0.320 32.022 31.700 0.004 0.000 0.764 362 Q N 1.277 121.097 119.800 0.033 0.000 2.416 362 Q HA 0.459 4.799 4.340 -0.001 0.000 0.281 362 Q C -1.440 174.583 176.000 0.039 0.000 1.067 362 Q CA -1.115 54.708 55.803 0.034 0.000 0.809 362 Q CB 2.923 31.684 28.738 0.038 0.000 1.418 362 Q HN 0.553 nan 8.270 nan 0.000 0.411 363 T N 1.558 116.132 114.554 0.034 0.000 2.824 363 T HA 0.554 4.904 4.350 -0.001 0.000 0.282 363 T C -0.768 173.953 174.700 0.036 0.000 0.993 363 T CA -0.559 61.563 62.100 0.036 0.000 0.967 363 T CB 0.613 69.499 68.868 0.029 0.000 0.960 363 T HN 0.277 nan 8.240 nan 0.000 0.441 364 L N 3.489 124.738 121.223 0.043 0.000 2.307 364 L HA 0.506 4.846 4.340 -0.001 0.000 0.284 364 L C -0.416 176.473 176.870 0.033 0.000 1.023 364 L CA -1.087 53.777 54.840 0.041 0.000 0.810 364 L CB 1.413 43.502 42.059 0.050 0.000 1.231 364 L HN 0.279 nan 8.230 nan 0.000 0.423 365 L N 5.340 126.583 121.223 0.033 0.000 2.260 365 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 365 L C -0.707 176.169 176.870 0.010 0.000 1.057 365 L CA -0.178 54.674 54.840 0.020 0.000 0.811 365 L CB 1.475 43.553 42.059 0.031 0.000 1.184 365 L HN 0.286 nan 8.230 nan 0.000 0.429 366 V N 5.995 125.889 119.914 -0.033 0.000 2.357 366 V HA 0.371 4.491 4.120 -0.001 0.000 0.284 366 V C -0.038 176.001 176.094 -0.091 0.000 1.018 366 V CA -0.740 61.515 62.300 -0.076 0.000 0.841 366 V CB 1.718 33.426 31.823 -0.192 0.000 0.991 366 V HN 0.709 nan 8.190 nan 0.000 0.437 367 E N 5.265 125.416 120.200 -0.082 0.000 2.156 367 E HA 0.586 4.935 4.350 -0.001 0.000 0.279 367 E C -1.122 175.430 176.600 -0.080 0.000 0.965 367 E CA -0.423 55.882 56.400 -0.159 0.000 0.789 367 E CB 1.815 31.407 29.700 -0.181 0.000 1.098 367 E HN 0.633 nan 8.360 nan 0.000 0.397 368 F N 1.391 121.222 119.950 -0.199 0.000 2.551 368 F HA 0.746 5.273 4.527 -0.001 0.000 0.316 368 F C -1.439 174.268 175.800 -0.154 0.000 1.089 368 F CA -1.226 56.715 58.000 -0.099 0.000 0.915 368 F CB 0.756 39.762 39.000 0.009 0.000 1.186 368 F HN 0.140 nan 8.300 nan 0.000 0.456 369 L N 2.276 123.513 121.223 0.023 0.000 2.409 369 L HA 0.697 5.036 4.340 -0.001 0.000 0.255 369 L C -1.571 175.353 176.870 0.090 0.000 1.027 369 L CA -0.683 54.025 54.840 -0.219 0.000 0.834 369 L CB 2.085 43.971 42.059 -0.289 0.000 1.426 369 L HN 0.905 nan 8.230 nan 0.000 0.411 370 W N -0.292 121.035 121.300 0.045 0.000 3.129 370 W HA 0.879 5.538 4.660 -0.001 0.000 0.333 370 W C -0.954 175.600 176.519 0.058 0.000 1.141 370 W CA -0.986 56.407 57.345 0.080 0.000 1.224 370 W CB 1.439 30.987 29.460 0.146 0.000 1.393 370 W HN 0.522 nan 8.180 nan 0.000 0.499 371 S N 1.909 117.746 115.700 0.228 0.000 2.546 371 S HA 0.816 5.286 4.470 -0.001 0.000 0.274 371 S C -1.391 173.324 174.600 0.191 0.000 1.121 371 S CA -0.563 57.694 58.200 0.096 0.000 0.887 371 S CB 0.850 64.012 63.200 -0.064 0.000 1.094 371 S HN 1.038 nan 8.310 nan 0.000 0.474 372 H N -0.997 118.129 119.070 0.094 0.000 3.037 372 H HA 0.536 5.091 4.556 -0.001 0.000 0.336 372 H C 0.056 175.463 175.328 0.133 0.000 1.323 372 H CA -0.272 55.841 56.048 0.108 0.000 1.159 372 H CB 0.838 30.667 29.762 0.111 0.000 1.882 372 H HN 0.430 nan 8.280 nan 0.000 0.535 373 T N -1.745 112.966 114.554 0.261 0.000 3.044 373 T HA 0.190 4.539 4.350 -0.001 0.000 0.260 373 T C 0.539 175.384 174.700 0.241 0.000 1.019 373 T CA 0.421 62.639 62.100 0.197 0.000 0.921 373 T CB -0.522 68.478 68.868 0.221 0.000 1.053 373 T HN 0.886 nan 8.240 nan 0.000 0.533 374 T N -0.340 114.426 114.554 0.354 0.000 2.816 374 T HA 0.383 4.733 4.350 -0.001 0.000 0.282 374 T C 1.078 175.974 174.700 0.327 0.000 0.993 374 T CA -0.699 61.564 62.100 0.271 0.000 0.994 374 T CB 1.189 70.169 68.868 0.186 0.000 1.025 374 T HN -0.121 nan 8.240 nan 0.000 0.529 375 E N 0.692 121.031 120.200 0.232 0.000 2.097 375 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 375 E C 1.209 177.984 176.600 0.291 0.000 1.000 375 E CA 1.649 58.204 56.400 0.257 0.000 0.804 375 E CB -0.250 29.619 29.700 0.282 0.000 0.740 375 E HN 0.855 nan 8.360 nan 0.000 0.454 379 V N 3.019 122.724 119.914 -0.349 0.000 3.160 379 V HA 1.108 5.227 4.120 -0.001 0.000 0.310 379 V C -0.122 175.858 176.094 -0.190 0.000 1.181 379 V CA 0.279 62.422 62.300 -0.263 0.000 1.047 379 V CB 1.656 33.195 31.823 -0.472 0.000 1.068 379 V HN 1.892 nan 8.190 nan 0.000 0.441 380 G N 0.696 109.435 108.800 -0.101 0.000 2.759 380 G HA2 0.775 4.735 3.960 -0.001 0.000 0.297 380 G HA3 0.775 4.735 3.960 -0.001 0.000 0.297 380 G C -1.723 173.160 174.900 -0.028 0.000 1.434 380 G CA -0.211 44.823 45.100 -0.110 0.000 0.980 380 G HN 1.873 nan 8.290 nan 0.000 0.531 384 A N 3.354 126.211 122.820 0.063 0.000 1.940 384 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 384 A C 1.783 179.388 177.584 0.036 0.000 1.176 384 A CA 2.017 54.074 52.037 0.033 0.000 0.631 384 A CB -0.727 18.300 19.000 0.045 0.000 0.814 384 A HN 0.865 nan 8.150 nan 0.000 0.446 385 Q N -1.126 118.710 119.800 0.060 0.000 2.230 385 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 385 Q C 1.623 177.650 176.000 0.045 0.000 0.963 385 Q CA 1.241 57.075 55.803 0.051 0.000 0.866 385 Q CB -0.014 28.763 28.738 0.064 0.000 0.931 385 Q HN 0.681 nan 8.270 nan 0.000 0.452 386 D N -0.545 119.888 120.400 0.054 0.000 2.271 386 D HA -0.031 4.609 4.640 -0.001 0.000 0.206 386 D C 0.797 177.105 176.300 0.014 0.000 0.967 386 D CA 0.954 54.980 54.000 0.044 0.000 0.867 386 D CB 0.111 40.951 40.800 0.067 0.000 0.960 386 D HN 0.306 nan 8.370 nan 0.000 0.509 387 G N 1.765 110.565 108.800 -0.000 0.000 2.356 387 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.296 387 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.296 387 G C -0.050 174.829 174.900 -0.035 0.000 1.022 387 G CA 0.620 45.707 45.100 -0.021 0.000 0.961 387 G HN 0.401 nan 8.290 nan 0.000 0.510 388 K N -0.181 120.190 120.400 -0.050 0.000 2.764 388 K HA 0.564 4.884 4.320 -0.001 0.000 0.239 388 K C 0.338 176.863 176.600 -0.125 0.000 1.048 388 K CA -0.213 56.034 56.287 -0.068 0.000 1.057 388 K CB 1.525 34.001 32.500 -0.041 0.000 1.251 388 K HN 0.577 nan 8.250 nan 0.000 0.524 389 A N 2.996 125.725 122.820 -0.151 0.000 2.540 389 A HA 0.103 4.423 4.320 -0.001 0.000 0.239 389 A C -0.315 177.103 177.584 -0.278 0.000 1.061 389 A CA 0.471 52.371 52.037 -0.228 0.000 0.758 389 A CB 0.162 19.043 19.000 -0.198 0.000 0.991 389 A HN 0.598 nan 8.150 nan 0.000 0.502 390 K N 1.305 121.424 120.400 -0.468 0.000 2.323 390 K HA 0.538 4.858 4.320 -0.001 0.000 0.259 390 K C -0.421 175.902 176.600 -0.463 0.000 0.947 390 K CA -0.386 55.585 56.287 -0.528 0.000 0.819 390 K CB 1.983 33.936 32.500 -0.911 0.000 1.109 390 K HN 0.847 nan 8.250 nan 0.000 0.429 391 T N -0.555 113.864 114.554 -0.225 0.000 2.932 391 T HA 0.534 4.883 4.350 -0.001 0.000 0.289 391 T C -0.981 173.721 174.700 0.003 0.000 1.039 391 T CA -0.847 61.173 62.100 -0.134 0.000 1.024 391 T CB 1.578 70.373 68.868 -0.120 0.000 1.090 391 T HN 0.754 nan 8.240 nan 0.000 0.496 392 H N -0.267 118.703 119.070 -0.166 0.000 3.140 392 H HA 0.483 5.039 4.556 -0.001 0.000 0.336 392 H C -1.979 173.216 175.328 -0.222 0.000 1.142 392 H CA -0.782 55.185 56.048 -0.135 0.000 1.308 392 H CB 1.026 30.750 29.762 -0.064 0.000 1.970 392 H HN 0.789 nan 8.280 nan 0.000 0.521 393 I N 3.992 124.108 120.570 -0.758 0.000 2.328 393 I HA 0.215 4.385 4.170 -0.001 0.000 0.287 393 I C 0.040 175.646 176.117 -0.851 0.000 1.012 393 I CA -0.578 60.308 61.300 -0.689 0.000 1.195 393 I CB 1.437 39.177 38.000 -0.435 0.000 1.350 393 I HN 0.517 nan 8.210 nan 0.000 0.464 394 S N 7.588 122.947 115.700 -0.568 0.000 2.499 394 S HA 0.458 4.927 4.470 -0.001 0.000 0.275 394 S C -0.213 174.443 174.600 0.093 0.000 1.257 394 S CA -0.428 57.758 58.200 -0.023 0.000 1.050 394 S CB 0.251 63.721 63.200 0.450 0.000 0.937 394 S HN 0.547 nan 8.310 nan 0.000 0.490 395 R N 3.557 124.173 120.500 0.194 0.000 2.686 395 R HA 0.448 4.787 4.340 -0.001 0.000 0.286 395 R C -0.775 175.681 176.300 0.260 0.000 0.969 395 R CA -0.867 55.366 56.100 0.222 0.000 0.898 395 R CB 1.349 31.734 30.300 0.141 0.000 1.183 395 R HN 0.584 nan 8.270 nan 0.000 0.456 396 L N 3.947 125.330 121.223 0.267 0.000 2.462 396 L HA 0.172 4.511 4.340 -0.001 0.000 0.272 396 L C -1.872 175.074 176.870 0.127 0.000 1.166 396 L CA -1.451 53.489 54.840 0.167 0.000 0.880 396 L CB 0.102 42.248 42.059 0.144 0.000 1.142 396 L HN 0.265 nan 8.230 nan 0.000 0.473 397 P HA 0.256 nan 4.420 nan 0.000 0.276 397 P C -2.488 174.851 177.300 0.064 0.000 1.261 397 P CA -1.334 61.816 63.100 0.083 0.000 0.800 397 P CB -0.080 31.664 31.700 0.073 0.000 1.066 398 P HA 0.126 nan 4.420 nan 0.000 0.265 398 P C 0.872 178.193 177.300 0.035 0.000 1.193 398 P CA 1.267 64.393 63.100 0.043 0.000 0.765 398 P CB 0.020 31.744 31.700 0.039 0.000 0.823 399 G N 1.698 110.515 108.800 0.029 0.000 2.284 399 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.216 399 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.216 399 G C 0.293 175.205 174.900 0.021 0.000 1.009 399 G CA -0.039 45.075 45.100 0.022 0.000 0.625 399 G HN 0.849 nan 8.290 nan 0.000 0.501 400 A N 0.410 123.247 122.820 0.028 0.000 2.301 400 A HA 0.756 5.075 4.320 -0.001 0.000 0.298 400 A C -0.001 177.601 177.584 0.031 0.000 1.185 400 A CA -0.017 52.036 52.037 0.027 0.000 0.830 400 A CB 1.463 20.482 19.000 0.032 0.000 1.112 400 A HN 1.124 nan 8.150 nan 0.000 0.508 401 V N 2.467 122.395 119.914 0.024 0.000 2.417 401 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 401 V C 0.868 176.982 176.094 0.033 0.000 1.024 401 V CA -0.496 61.818 62.300 0.024 0.000 0.861 401 V CB 1.135 32.965 31.823 0.011 0.000 0.985 401 V HN 1.176 nan 8.190 nan 0.000 0.436 402 A N 3.779 126.628 122.820 0.047 0.000 2.567 402 A HA 0.478 4.798 4.320 -0.001 0.000 0.240 402 A C 1.577 179.190 177.584 0.048 0.000 1.053 402 A CA 0.880 52.958 52.037 0.069 0.000 0.755 402 A CB -0.515 18.530 19.000 0.075 0.000 0.978 402 A HN 2.237 nan 8.150 nan 0.000 0.507 403 G N 1.024 109.857 108.800 0.056 0.000 2.225 403 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.254 403 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.254 403 G C 0.646 175.532 174.900 -0.024 0.000 0.988 403 G CA 0.741 45.851 45.100 0.017 0.000 0.625 403 G HN 0.764 nan 8.290 nan 0.000 0.527 404 Q N -0.498 119.299 119.800 -0.005 0.000 2.288 404 Q HA 0.321 4.661 4.340 -0.001 0.000 0.256 404 Q C 0.857 176.853 176.000 -0.007 0.000 0.835 404 Q CA 0.947 56.739 55.803 -0.018 0.000 0.958 404 Q CB 1.048 29.778 28.738 -0.013 0.000 1.125 404 Q HN 0.487 nan 8.270 nan 0.000 0.513 405 S N -0.097 115.608 115.700 0.008 0.000 2.689 405 S HA 0.705 5.175 4.470 -0.001 0.000 0.306 405 S C -0.449 174.153 174.600 0.002 0.000 1.104 405 S CA -0.634 57.569 58.200 0.004 0.000 0.973 405 S CB 2.440 65.643 63.200 0.005 0.000 1.121 405 S HN -0.087 nan 8.310 nan 0.000 0.523 406 V N 1.319 121.221 119.914 -0.020 0.000 2.483 406 V HA 0.747 4.867 4.120 -0.001 0.000 0.297 406 V C -0.146 175.881 176.094 -0.112 0.000 1.027 406 V CA -0.703 61.565 62.300 -0.054 0.000 0.855 406 V CB 1.150 32.956 31.823 -0.029 0.000 0.995 406 V HN 0.998 nan 8.190 nan 0.000 0.424 407 A N 5.616 128.289 122.820 -0.245 0.000 2.312 407 A HA 0.949 5.269 4.320 -0.001 0.000 0.326 407 A C -0.736 176.724 177.584 -0.206 0.000 1.172 407 A CA -0.568 51.323 52.037 -0.244 0.000 0.821 407 A CB 1.039 19.788 19.000 -0.419 0.000 1.166 407 A HN 0.973 nan 8.150 nan 0.000 0.493 408 I N 0.805 121.299 120.570 -0.127 0.000 2.680 408 I HA 0.514 4.684 4.170 -0.001 0.000 0.291 408 I C -1.251 174.734 176.117 -0.219 0.000 1.244 408 I CA -0.137 61.036 61.300 -0.212 0.000 1.042 408 I CB 1.798 39.587 38.000 -0.353 0.000 1.277 408 I HN 0.850 nan 8.210 nan 0.000 0.423 409 E N 4.347 124.245 120.200 -0.502 0.000 2.408 409 E HA 0.816 5.166 4.350 -0.001 0.000 0.275 409 E C -0.942 174.966 176.600 -1.154 0.000 0.935 409 E CA -1.078 54.936 56.400 -0.643 0.000 0.775 409 E CB 2.682 32.115 29.700 -0.444 0.000 1.277 409 E HN 0.840 nan 8.360 nan 0.000 0.455 410 G N -0.514 107.736 108.800 -0.916 0.000 2.441 410 G HA2 0.647 4.607 3.960 -0.001 0.000 0.294 410 G HA3 0.647 4.607 3.960 -0.001 0.000 0.294 410 G C -1.159 173.227 174.900 -0.856 0.000 1.393 410 G CA -0.037 44.462 45.100 -1.002 0.000 0.796 410 G HN 0.676 nan 8.290 nan 0.000 0.494 411 G N -2.155 105.849 108.800 -1.325 0.000 2.663 411 G HA2 0.775 4.735 3.960 -0.001 0.000 0.299 411 G HA3 0.775 4.735 3.960 -0.001 0.000 0.299 411 G C -1.850 172.381 174.900 -1.115 0.000 1.372 411 G CA -0.010 44.450 45.100 -1.067 0.000 0.781 411 G HN 1.452 nan 8.290 nan 0.000 0.491 412 V N -0.801 118.836 119.914 -0.461 0.000 2.971 412 V HA 0.733 4.853 4.120 -0.001 0.000 0.309 412 V C -0.142 175.979 176.094 0.046 0.000 1.130 412 V CA -0.540 61.641 62.300 -0.200 0.000 0.964 412 V CB 1.284 33.010 31.823 -0.161 0.000 1.029 412 V HN 1.694 nan 8.190 nan 0.000 0.427 413 C N 2.486 121.816 119.300 0.049 0.000 3.239 413 C HA 0.848 5.308 4.460 -0.001 0.000 0.317 413 C C -1.016 173.985 174.990 0.018 0.000 1.310 413 C CA -0.969 58.091 59.018 0.071 0.000 1.371 413 C CB 2.004 29.822 27.740 0.129 0.000 1.714 413 C HN 0.972 nan 8.230 nan 0.000 0.473 414 R N 1.199 121.724 120.500 0.042 0.000 2.494 414 R HA 0.756 5.096 4.340 -0.001 0.000 0.305 414 R C -1.592 174.741 176.300 0.056 0.000 0.959 414 R CA -0.626 55.496 56.100 0.037 0.000 0.864 414 R CB 1.657 31.978 30.300 0.034 0.000 1.159 414 R HN 0.572 nan 8.270 nan 0.000 0.446 415 L N 3.068 124.326 121.223 0.058 0.000 2.287 415 L HA 0.346 4.686 4.340 -0.001 0.000 0.287 415 L C -0.023 176.889 176.870 0.070 0.000 1.022 415 L CA -0.373 54.514 54.840 0.079 0.000 0.814 415 L CB 1.261 43.380 42.059 0.100 0.000 1.217 415 L HN 0.523 nan 8.230 nan 0.000 0.420 416 E N 0.000 120.238 120.200 0.063 0.000 2.725 416 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 416 E CA 0.000 56.430 56.400 0.050 0.000 0.976 416 E CB 0.000 29.722 29.700 0.037 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440