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 3nmb_1_A DATA FIRST_RESID 33 DATA SEQUENCE PSKVALSYSK SLKAPETDSL NLPVDENGYI TIFDGETFNG WRGYGKDRVP DATA SEQUENCE TKWTIEDGCI KFNGSGGGEA QDGDGGDLIF AHKFKNFELE LEWKVAKGSN DATA SEQUENCE SGILYLAQEV TSKDKDGNDV LEPIYISAPE YQILDNANHP DAKLGKDNNR DATA SEQUENCE QSASLYDXIP AVPQNSKPFG EWNKAKIXVY KGTVVHGQND ENVLEYHLWT DATA SEQUENCE KQWTDXLQAS KFSEDKWPLA FELLNNCGGE NHEGFIGLQD HGDDVWFRNI DATA SEQUENCE RVKVLD 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.304 177.300 0.006 0.000 1.155 33 P CA 0.000 63.101 63.100 0.002 0.000 0.800 33 P CB 0.000 31.701 31.700 0.002 0.000 0.726 34 S N 1.019 116.724 115.700 0.008 0.000 2.576 34 S HA 0.527 4.996 4.470 -0.002 0.000 0.276 34 S C -0.154 174.455 174.600 0.014 0.000 1.339 34 S CA 0.354 58.560 58.200 0.011 0.000 1.039 34 S CB 0.486 63.693 63.200 0.011 0.000 0.902 34 S HN 0.032 nan 8.310 nan 0.000 0.516 35 K N 1.312 121.722 120.400 0.016 0.000 2.536 35 K HA 0.648 4.967 4.320 -0.002 0.000 0.269 35 K C -1.818 174.795 176.600 0.022 0.000 0.965 35 K CA -0.786 55.512 56.287 0.019 0.000 0.860 35 K CB 2.158 34.669 32.500 0.019 0.000 1.423 35 K HN 0.395 nan 8.250 nan 0.000 0.438 36 V N 0.661 120.591 119.914 0.026 0.000 2.888 36 V HA 0.635 4.753 4.120 -0.002 0.000 0.309 36 V C -1.427 174.685 176.094 0.030 0.000 1.114 36 V CA -0.572 61.743 62.300 0.026 0.000 0.940 36 V CB 1.923 33.761 31.823 0.026 0.000 1.021 36 V HN 0.921 nan 8.190 nan 0.000 0.426 37 A N 7.072 129.909 122.820 0.029 0.000 2.354 37 A HA 0.712 5.030 4.320 -0.002 0.000 0.281 37 A C -0.689 176.906 177.584 0.019 0.000 1.174 37 A CA -0.179 51.879 52.037 0.035 0.000 0.828 37 A CB -0.021 18.999 19.000 0.035 0.000 1.099 37 A HN 0.817 nan 8.150 nan 0.000 0.516 38 L N 3.132 124.364 121.223 0.015 0.000 2.333 38 L HA 0.375 4.713 4.340 -0.002 0.000 0.280 38 L C 0.774 177.669 176.870 0.041 0.000 1.004 38 L CA -0.577 54.212 54.840 -0.085 0.000 0.820 38 L CB 2.103 44.042 42.059 -0.199 0.000 1.247 38 L HN 0.907 nan 8.230 nan 0.000 0.416 39 S N 2.808 118.576 115.700 0.114 0.000 2.585 39 S HA 0.449 4.918 4.470 -0.002 0.000 0.273 39 S C -0.708 174.041 174.600 0.249 0.000 1.339 39 S CA -0.260 58.035 58.200 0.158 0.000 1.028 39 S CB 0.993 64.245 63.200 0.087 0.000 0.906 39 S HN 0.492 nan 8.310 nan 0.000 0.528 40 Y N -0.879 119.386 120.300 -0.057 0.000 2.625 40 Y HA 0.763 5.312 4.550 -0.002 0.000 0.338 40 Y C -0.772 175.056 175.900 -0.119 0.000 1.123 40 Y CA -0.989 57.020 58.100 -0.152 0.000 1.046 40 Y CB 0.781 39.064 38.460 -0.294 0.000 1.299 40 Y HN 0.863 nan 8.280 nan 0.000 0.464 41 S N 0.485 116.141 115.700 -0.074 0.000 2.568 41 S HA 0.554 5.023 4.470 -0.002 0.000 0.302 41 S C -0.378 174.186 174.600 -0.061 0.000 1.082 41 S CA -1.001 57.118 58.200 -0.134 0.000 1.009 41 S CB 2.398 65.564 63.200 -0.057 0.000 1.069 41 S HN 0.807 nan 8.310 nan 0.000 0.500 42 K N 0.385 120.733 120.400 -0.086 0.000 2.360 42 K HA 0.244 4.562 4.320 -0.002 0.000 0.196 42 K C 0.257 176.834 176.600 -0.039 0.000 1.049 42 K CA 0.279 56.556 56.287 -0.017 0.000 1.049 42 K CB 0.569 33.053 32.500 -0.027 0.000 0.881 42 K HN 0.826 nan 8.250 nan 0.000 0.542 43 S N -0.435 115.225 115.700 -0.068 0.000 2.688 43 S HA 0.317 4.786 4.470 -0.002 0.000 0.275 43 S C -1.031 173.514 174.600 -0.091 0.000 1.175 43 S CA -1.135 57.021 58.200 -0.073 0.000 0.818 43 S CB 0.924 64.092 63.200 -0.054 0.000 1.157 43 S HN 0.036 nan 8.310 nan 0.000 0.482 44 L N 2.337 123.501 121.223 -0.099 0.000 2.601 44 L HA 0.286 4.625 4.340 -0.002 0.000 0.277 44 L C 0.894 177.720 176.870 -0.074 0.000 1.219 44 L CA 1.277 56.049 54.840 -0.113 0.000 0.915 44 L CB -0.855 41.134 42.059 -0.117 0.000 1.160 44 L HN 0.912 nan 8.230 nan 0.000 0.494 45 K N 1.908 122.277 120.400 -0.052 0.000 3.185 45 K HA -0.271 4.048 4.320 -0.002 0.000 0.298 45 K C 0.592 177.176 176.600 -0.027 0.000 1.178 45 K CA 0.898 57.171 56.287 -0.023 0.000 0.882 45 K CB -1.910 30.570 32.500 -0.035 0.000 1.218 45 K HN 0.839 nan 8.250 nan 0.000 0.454 46 A N 1.602 124.400 122.820 -0.037 0.000 2.425 46 A HA 0.356 4.674 4.320 -0.002 0.000 0.242 46 A C -1.850 175.703 177.584 -0.050 0.000 1.077 46 A CA -0.862 51.145 52.037 -0.051 0.000 0.781 46 A CB -0.022 18.938 19.000 -0.066 0.000 1.020 46 A HN -0.005 nan 8.150 nan 0.000 0.494 47 P HA 0.218 nan 4.420 nan 0.000 0.274 47 P C -0.755 176.483 177.300 -0.102 0.000 1.231 47 P CA -0.258 62.795 63.100 -0.078 0.000 0.790 47 P CB 0.344 31.999 31.700 -0.076 0.000 0.951 48 E N 0.253 120.388 120.200 -0.109 0.000 1.972 48 E HA 0.060 4.409 4.350 -0.002 0.000 0.292 48 E C 0.411 176.915 176.600 -0.160 0.000 1.193 48 E CA 0.030 56.345 56.400 -0.142 0.000 1.228 48 E CB -0.509 29.127 29.700 -0.107 0.000 1.167 48 E HN 0.468 nan 8.360 nan 0.000 0.479 49 T N -2.233 112.208 114.554 -0.188 0.000 3.107 49 T HA 0.044 4.393 4.350 -0.002 0.000 0.249 49 T C 0.304 174.882 174.700 -0.204 0.000 1.096 49 T CA -0.101 61.904 62.100 -0.159 0.000 1.012 49 T CB 0.165 68.959 68.868 -0.124 0.000 0.977 49 T HN 0.073 nan 8.240 nan 0.000 0.527 50 D N 0.477 120.658 120.400 -0.365 0.000 2.392 50 D HA 0.709 5.348 4.640 -0.002 0.000 0.246 50 D C -0.861 175.261 176.300 -0.297 0.000 1.013 50 D CA -0.452 53.303 54.000 -0.407 0.000 0.993 50 D CB 1.839 42.236 40.800 -0.673 0.000 1.219 50 D HN 0.067 nan 8.370 nan 0.000 0.538 51 S N -0.118 115.579 115.700 -0.005 0.000 2.546 51 S HA 0.640 5.108 4.470 -0.002 0.000 0.274 51 S C -1.759 173.020 174.600 0.299 0.000 1.121 51 S CA -0.652 57.656 58.200 0.180 0.000 0.887 51 S CB 0.565 63.811 63.200 0.076 0.000 1.094 51 S HN 0.301 nan 8.310 nan 0.000 0.474 52 L N 3.358 124.730 121.223 0.249 0.000 2.365 52 L HA 0.581 4.920 4.340 -0.002 0.000 0.273 52 L C -0.586 176.345 176.870 0.101 0.000 1.000 52 L CA -1.002 53.928 54.840 0.152 0.000 0.819 52 L CB 1.849 43.964 42.059 0.093 0.000 1.284 52 L HN 0.558 nan 8.230 nan 0.000 0.418 53 N N 4.543 123.289 118.700 0.077 0.000 2.439 53 N HA 0.511 5.250 4.740 -0.002 0.000 0.249 53 N C -0.959 174.580 175.510 0.048 0.000 1.003 53 N CA -0.164 52.919 53.050 0.055 0.000 0.942 53 N CB 1.556 40.069 38.487 0.044 0.000 1.115 53 N HN 0.386 nan 8.380 nan 0.000 0.505 54 L N 2.848 124.098 121.223 0.046 0.000 2.333 54 L HA 0.579 4.918 4.340 -0.002 0.000 0.269 54 L C -2.250 174.637 176.870 0.028 0.000 1.010 54 L CA -2.215 52.649 54.840 0.040 0.000 0.818 54 L CB 2.109 44.199 42.059 0.052 0.000 1.306 54 L HN 0.170 nan 8.230 nan 0.000 0.430 55 P HA 0.103 nan 4.420 nan 0.000 0.271 55 P C -1.015 176.300 177.300 0.025 0.000 1.216 55 P CA -0.128 62.982 63.100 0.015 0.000 0.776 55 P CB 1.272 32.974 31.700 0.004 0.000 0.881 56 V N 2.789 122.719 119.914 0.027 0.000 2.604 56 V HA 0.416 4.535 4.120 -0.002 0.000 0.305 56 V C -0.515 175.602 176.094 0.039 0.000 1.043 56 V CA -0.704 61.617 62.300 0.036 0.000 0.888 56 V CB 1.585 33.423 31.823 0.026 0.000 0.995 56 V HN 0.620 nan 8.190 nan 0.000 0.429 57 D N 4.697 125.134 120.400 0.063 0.000 2.478 57 D HA 0.205 4.844 4.640 -0.002 0.000 0.269 57 D C 1.025 177.360 176.300 0.057 0.000 1.232 57 D CA -0.052 53.984 54.000 0.061 0.000 1.059 57 D CB 0.491 41.339 40.800 0.081 0.000 1.104 57 D HN 0.557 nan 8.370 nan 0.000 0.566 58 E N -0.257 119.975 120.200 0.052 0.000 2.268 58 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 58 E C 0.335 176.962 176.600 0.046 0.000 0.995 58 E CA 0.772 57.195 56.400 0.038 0.000 0.836 58 E CB -0.540 29.177 29.700 0.028 0.000 0.763 58 E HN 0.403 nan 8.360 nan 0.000 0.491 59 N N 0.301 119.053 118.700 0.088 0.000 2.230 59 N HA 0.114 4.853 4.740 -0.002 0.000 0.202 59 N C 0.817 176.315 175.510 -0.021 0.000 1.119 59 N CA 0.777 53.880 53.050 0.088 0.000 0.851 59 N CB 1.311 39.925 38.487 0.211 0.000 0.990 59 N HN 0.421 nan 8.380 nan 0.000 0.497 60 G N 0.352 109.134 108.800 -0.029 0.000 2.157 60 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.239 60 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.239 60 G C -0.511 174.255 174.900 -0.222 0.000 0.982 60 G CA -0.388 44.633 45.100 -0.132 0.000 0.650 60 G HN 0.318 nan 8.290 nan 0.000 0.527 61 Y N 0.629 120.929 120.300 -0.001 0.000 2.393 61 Y HA 0.561 5.109 4.550 -0.002 0.000 0.338 61 Y C 1.302 177.197 175.900 -0.008 0.000 1.029 61 Y CA -0.512 57.582 58.100 -0.010 0.000 1.239 61 Y CB 0.581 39.029 38.460 -0.019 0.000 1.170 61 Y HN 0.155 nan 8.280 nan 0.000 0.515 62 I N 3.676 124.302 120.570 0.094 0.000 2.325 62 I HA 0.142 4.310 4.170 -0.002 0.000 0.291 62 I C 0.126 176.270 176.117 0.044 0.000 1.019 62 I CA -0.421 60.915 61.300 0.059 0.000 1.302 62 I CB 0.909 38.941 38.000 0.054 0.000 1.401 62 I HN 0.537 nan 8.210 nan 0.000 0.485 63 T N 7.192 121.765 114.554 0.032 0.000 2.752 63 T HA 0.222 4.571 4.350 -0.002 0.000 0.295 63 T C 1.358 176.051 174.700 -0.012 0.000 0.923 63 T CA -0.145 61.964 62.100 0.016 0.000 1.112 63 T CB 0.316 69.186 68.868 0.004 0.000 0.884 63 T HN 0.556 nan 8.240 nan 0.000 0.525 64 I N 0.025 120.566 120.570 -0.048 0.000 3.783 64 I HA 0.467 4.636 4.170 -0.002 0.000 0.310 64 I C 0.106 176.312 176.117 0.147 0.000 1.274 64 I CA -0.055 61.098 61.300 -0.245 0.000 1.294 64 I CB 0.265 37.737 38.000 -0.879 0.000 1.051 64 I HN 0.329 nan 8.210 nan 0.000 0.435 65 F N 4.021 124.045 119.950 0.123 0.000 2.449 65 F HA 0.375 4.901 4.527 -0.003 0.000 0.342 65 F C 0.422 176.246 175.800 0.041 0.000 1.127 65 F CA -2.052 56.044 58.000 0.160 0.000 0.975 65 F CB 1.010 40.043 39.000 0.055 0.000 1.146 65 F HN 0.099 nan 8.300 nan 0.000 0.444 66 D N 2.360 122.452 120.400 -0.513 0.000 2.340 66 D HA 0.213 4.851 4.640 -0.002 0.000 0.220 66 D C 1.627 177.494 176.300 -0.722 0.000 1.039 66 D CA 0.712 54.426 54.000 -0.476 0.000 0.866 66 D CB 0.089 40.756 40.800 -0.220 0.000 0.913 66 D HN 0.908 nan 8.370 nan 0.000 0.523 67 G N 0.022 107.912 108.800 -1.516 0.000 2.217 67 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.246 67 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.246 67 G C 0.932 175.510 174.900 -0.537 0.000 0.990 67 G CA 0.381 44.920 45.100 -0.934 0.000 0.627 67 G HN 0.457 nan 8.290 nan 0.000 0.522 68 E N -1.085 118.824 120.200 -0.486 0.000 2.555 68 E HA 0.221 4.570 4.350 -0.002 0.000 0.209 68 E C 0.835 177.351 176.600 -0.141 0.000 0.847 68 E CA 0.804 57.081 56.400 -0.206 0.000 1.438 68 E CB 1.237 30.848 29.700 -0.148 0.000 1.420 68 E HN 0.621 nan 8.360 nan 0.000 0.755 69 T N -2.690 111.777 114.554 -0.145 0.000 2.887 69 T HA 0.423 4.771 4.350 -0.002 0.000 0.292 69 T C -0.685 173.985 174.700 -0.051 0.000 1.087 69 T CA -0.718 61.344 62.100 -0.064 0.000 1.009 69 T CB 0.892 69.779 68.868 0.032 0.000 1.203 69 T HN -0.113 nan 8.240 nan 0.000 0.518 70 F N 1.116 121.183 119.950 0.195 0.000 2.819 70 F HA 0.423 4.949 4.527 -0.002 0.000 0.294 70 F C 0.749 176.739 175.800 0.315 0.000 1.166 70 F CA -1.250 56.879 58.000 0.214 0.000 1.374 70 F CB -0.748 38.324 39.000 0.120 0.000 0.956 70 F HN 0.428 nan 8.300 nan 0.000 0.509 71 N N 0.889 119.816 118.700 0.378 0.000 2.411 71 N HA 0.245 4.984 4.740 -0.002 0.000 0.261 71 N C 1.379 176.984 175.510 0.160 0.000 1.248 71 N CA 1.371 54.536 53.050 0.191 0.000 0.885 71 N CB 0.586 39.137 38.487 0.107 0.000 1.062 71 N HN 0.526 nan 8.380 nan 0.000 0.471 72 G N 0.684 109.309 108.800 -0.292 0.000 2.284 72 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.247 72 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.247 72 G C -0.364 174.335 174.900 -0.335 0.000 1.012 72 G CA -0.168 44.539 45.100 -0.654 0.000 0.618 72 G HN 0.520 nan 8.290 nan 0.000 0.521 73 W N 1.752 123.057 121.300 0.007 0.000 2.448 73 W HA 0.816 5.474 4.660 -0.002 0.000 0.339 73 W C 0.931 177.386 176.519 -0.108 0.000 1.124 73 W CA -0.197 57.149 57.345 0.001 0.000 1.262 73 W CB 0.849 30.389 29.460 0.133 0.000 1.251 73 W HN 0.552 nan 8.180 nan 0.000 0.597 74 R N 0.740 121.260 120.500 0.032 0.000 2.712 74 R HA 0.680 5.019 4.340 -0.002 0.000 0.272 74 R C -0.140 176.094 176.300 -0.109 0.000 1.032 74 R CA -1.281 54.783 56.100 -0.061 0.000 0.874 74 R CB 0.339 30.602 30.300 -0.063 0.000 1.256 74 R HN 0.622 nan 8.270 nan 0.000 0.468 75 G N 0.897 109.648 108.800 -0.081 0.000 2.353 75 G HA2 0.044 4.003 3.960 -0.002 0.000 0.239 75 G HA3 0.044 4.003 3.960 -0.002 0.000 0.239 75 G C -0.603 174.283 174.900 -0.023 0.000 1.295 75 G CA -0.108 44.977 45.100 -0.024 0.000 0.884 75 G HN 0.559 nan 8.290 nan 0.000 0.537 76 Y N 1.983 122.223 120.300 -0.101 0.000 2.852 76 Y HA 0.218 4.767 4.550 -0.002 0.000 0.343 76 Y C 1.497 177.361 175.900 -0.060 0.000 1.280 76 Y CA 1.376 59.417 58.100 -0.098 0.000 1.604 76 Y CB 0.207 38.639 38.460 -0.048 0.000 1.216 76 Y HN 1.225 nan 8.280 nan 0.000 0.541 77 G N 4.016 112.513 108.800 -0.504 0.000 2.179 77 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 77 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 77 G C 0.204 174.991 174.900 -0.188 0.000 0.977 77 G CA 0.302 45.151 45.100 -0.418 0.000 0.641 77 G HN 0.557 nan 8.290 nan 0.000 0.533 78 K N 0.271 120.594 120.400 -0.128 0.000 2.280 78 K HA 0.534 4.853 4.320 -0.002 0.000 0.234 78 K C -0.090 176.470 176.600 -0.068 0.000 1.028 78 K CA -0.127 56.120 56.287 -0.067 0.000 0.882 78 K CB 1.309 33.796 32.500 -0.022 0.000 1.194 78 K HN 0.183 nan 8.250 nan 0.000 0.458 79 D N -0.135 120.242 120.400 -0.038 0.000 2.559 79 D HA 0.050 4.689 4.640 -0.002 0.000 0.234 79 D C -0.076 176.224 176.300 0.000 0.000 1.226 79 D CA -0.375 53.611 54.000 -0.024 0.000 0.830 79 D CB 0.079 40.868 40.800 -0.018 0.000 1.028 79 D HN 0.523 nan 8.370 nan 0.000 0.492 80 R N -1.865 118.634 120.500 -0.002 0.000 2.663 80 R HA 0.574 4.913 4.340 -0.002 0.000 0.267 80 R C -1.810 174.489 176.300 -0.001 0.000 1.038 80 R CA -1.013 55.096 56.100 0.015 0.000 0.886 80 R CB 0.927 31.241 30.300 0.024 0.000 1.249 80 R HN -0.176 nan 8.270 nan 0.000 0.463 81 V N 2.865 122.773 119.914 -0.010 0.000 2.461 81 V HA 0.317 4.435 4.120 -0.002 0.000 0.275 81 V C -1.956 174.143 176.094 0.008 0.000 1.047 81 V CA -1.783 60.466 62.300 -0.086 0.000 0.955 81 V CB 1.192 32.866 31.823 -0.249 0.000 0.988 81 V HN 0.705 nan 8.190 nan 0.000 0.471 82 P HA 0.123 nan 4.420 nan 0.000 0.271 82 P C 0.966 178.360 177.300 0.156 0.000 1.216 82 P CA -0.087 63.108 63.100 0.159 0.000 0.771 82 P CB 0.531 32.398 31.700 0.278 0.000 0.864 83 T N -0.734 113.868 114.554 0.080 0.000 3.163 83 T HA -0.032 4.316 4.350 -0.002 0.000 0.260 83 T C 1.195 175.877 174.700 -0.029 0.000 1.156 83 T CA 0.736 62.867 62.100 0.053 0.000 1.072 83 T CB -0.527 68.362 68.868 0.035 0.000 0.937 83 T HN 0.266 nan 8.240 nan 0.000 0.528 84 K N -0.229 120.100 120.400 -0.119 0.000 2.365 84 K HA 0.070 4.388 4.320 -0.002 0.000 0.199 84 K C -0.368 175.885 176.600 -0.578 0.000 1.045 84 K CA 0.275 56.286 56.287 -0.460 0.000 0.962 84 K CB 0.070 32.145 32.500 -0.707 0.000 0.759 84 K HN 0.520 nan 8.250 nan 0.000 0.469 85 W N 2.022 123.291 121.300 -0.052 0.000 2.335 85 W HA 0.106 4.764 4.660 -0.002 0.000 0.306 85 W C 0.628 177.241 176.519 0.157 0.000 1.216 85 W CA -0.505 56.870 57.345 0.050 0.000 1.237 85 W CB 0.738 30.149 29.460 -0.081 0.000 1.243 85 W HN -0.062 nan 8.180 nan 0.000 0.493 86 T N 0.233 115.014 114.554 0.379 0.000 2.883 86 T HA 0.802 5.151 4.350 -0.002 0.000 0.284 86 T C -0.875 173.993 174.700 0.280 0.000 1.041 86 T CA -0.917 61.376 62.100 0.322 0.000 1.007 86 T CB 1.602 70.547 68.868 0.128 0.000 1.220 86 T HN 0.232 nan 8.240 nan 0.000 0.552 87 I N 1.382 122.042 120.570 0.150 0.000 2.447 87 I HA 0.463 4.632 4.170 -0.002 0.000 0.287 87 I C -0.728 175.477 176.117 0.147 0.000 1.023 87 I CA -0.648 60.712 61.300 0.101 0.000 1.083 87 I CB 1.708 39.683 38.000 -0.041 0.000 1.245 87 I HN 0.914 nan 8.210 nan 0.000 0.434 88 E N 5.229 125.559 120.200 0.216 0.000 2.321 88 E HA 0.314 4.663 4.350 -0.002 0.000 0.278 88 E C -1.290 175.453 176.600 0.239 0.000 0.902 88 E CA -0.797 55.728 56.400 0.210 0.000 0.758 88 E CB 1.722 31.562 29.700 0.234 0.000 1.213 88 E HN 0.495 nan 8.360 nan 0.000 0.426 89 D N 2.136 122.634 120.400 0.162 0.000 2.708 89 D HA -0.211 4.428 4.640 -0.002 0.000 0.236 89 D C 0.878 177.266 176.300 0.147 0.000 1.146 89 D CA 1.846 55.929 54.000 0.138 0.000 0.662 89 D CB -1.377 39.512 40.800 0.148 0.000 1.059 89 D HN 1.190 nan 8.370 nan 0.000 0.428 90 G N -1.671 107.205 108.800 0.126 0.000 2.155 90 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.257 90 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.257 90 G C 0.440 175.527 174.900 0.312 0.000 0.983 90 G CA 0.502 45.661 45.100 0.099 0.000 0.676 90 G HN 0.624 nan 8.290 nan 0.000 0.528 91 C N 0.210 119.776 119.300 0.443 0.000 2.614 91 C HA 0.718 5.177 4.460 -0.002 0.000 0.320 91 C C 0.829 176.045 174.990 0.377 0.000 1.200 91 C CA -1.140 58.199 59.018 0.536 0.000 1.700 91 C CB 1.383 29.499 27.740 0.627 0.000 2.275 91 C HN 0.402 nan 8.230 nan 0.000 0.492 92 I N 2.707 123.305 120.570 0.046 0.000 2.396 92 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 92 I C 0.317 176.625 176.117 0.319 0.000 1.056 92 I CA 0.353 61.637 61.300 -0.026 0.000 1.365 92 I CB 0.361 38.182 38.000 -0.299 0.000 1.407 92 I HN 0.585 nan 8.210 nan 0.000 0.509 93 K N 6.645 127.192 120.400 0.245 0.000 2.207 93 K HA 0.402 4.720 4.320 -0.002 0.000 0.255 93 K C -1.326 175.307 176.600 0.055 0.000 0.941 93 K CA -0.619 55.643 56.287 -0.043 0.000 0.825 93 K CB 1.701 34.014 32.500 -0.311 0.000 1.119 93 K HN 0.318 nan 8.250 nan 0.000 0.430 94 F N 3.281 123.031 119.950 -0.334 0.000 2.404 94 F HA 0.320 4.845 4.527 -0.002 0.000 0.339 94 F C -0.166 175.315 175.800 -0.533 0.000 1.105 94 F CA -0.599 56.990 58.000 -0.684 0.000 1.087 94 F CB 0.962 39.400 39.000 -0.936 0.000 1.143 94 F HN 0.449 nan 8.300 nan 0.000 0.491 95 N N 4.464 122.432 118.700 -1.220 0.000 2.699 95 N HA 0.243 4.982 4.740 -0.002 0.000 0.232 95 N C -0.115 174.879 175.510 -0.860 0.000 1.027 95 N CA -0.269 52.298 53.050 -0.805 0.000 0.920 95 N CB 1.341 39.501 38.487 -0.545 0.000 1.148 95 N HN 0.791 nan 8.380 nan 0.000 0.509 96 G N -0.138 108.377 108.800 -0.475 0.000 2.448 96 G HA2 0.218 4.176 3.960 -0.002 0.000 0.285 96 G HA3 0.218 4.176 3.960 -0.002 0.000 0.285 96 G C 0.770 175.594 174.900 -0.126 0.000 1.176 96 G CA -0.455 44.536 45.100 -0.181 0.000 0.852 96 G HN 0.410 nan 8.290 nan 0.000 0.530 97 S N -0.434 115.230 115.700 -0.059 0.000 2.559 97 S HA 0.399 4.868 4.470 -0.002 0.000 0.226 97 S C 1.447 176.042 174.600 -0.009 0.000 1.000 97 S CA 0.658 58.830 58.200 -0.046 0.000 0.948 97 S CB 0.472 63.642 63.200 -0.051 0.000 0.870 97 S HN 2.225 nan 8.310 nan 0.000 0.497 98 G N 0.358 109.171 108.800 0.022 0.000 2.140 98 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.211 98 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.211 98 G C 0.585 175.503 174.900 0.030 0.000 1.013 98 G CA -0.192 44.926 45.100 0.030 0.000 0.705 98 G HN 1.058 nan 8.290 nan 0.000 0.508 99 G N -0.495 108.323 108.800 0.030 0.000 3.337 99 G HA2 0.565 4.524 3.960 -0.002 0.000 0.246 99 G HA3 0.565 4.524 3.960 -0.002 0.000 0.246 99 G C 1.600 176.488 174.900 -0.020 0.000 1.131 99 G CA 1.456 46.561 45.100 0.009 0.000 0.773 99 G HN 1.871 nan 8.290 nan 0.000 0.544 100 G N 1.313 110.105 108.800 -0.013 0.000 2.629 100 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.313 100 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.313 100 G C 0.930 175.562 174.900 -0.447 0.000 1.217 100 G CA 0.606 45.606 45.100 -0.167 0.000 0.994 100 G HN 0.415 nan 8.290 nan 0.000 0.549 101 E N 1.591 121.496 120.200 -0.493 0.000 2.516 101 E HA 0.247 4.596 4.350 -0.002 0.000 0.199 101 E C 2.747 179.286 176.600 -0.101 0.000 1.069 101 E CA 0.715 56.920 56.400 -0.324 0.000 0.876 101 E CB -0.210 29.381 29.700 -0.181 0.000 0.843 101 E HN 0.675 nan 8.360 nan 0.000 0.530 102 A N 1.221 123.999 122.820 -0.070 0.000 1.917 102 A HA -0.277 4.041 4.320 -0.002 0.000 0.219 102 A C 1.102 178.698 177.584 0.021 0.000 1.182 102 A CA 1.355 53.388 52.037 -0.007 0.000 0.633 102 A CB -0.273 18.726 19.000 -0.001 0.000 0.819 102 A HN 0.356 nan 8.150 nan 0.000 0.448 103 Q N -0.262 119.553 119.800 0.024 0.000 2.468 103 Q HA -0.193 4.145 4.340 -0.002 0.000 0.289 103 Q C -0.858 175.187 176.000 0.074 0.000 1.299 103 Q CA 0.582 56.425 55.803 0.067 0.000 0.838 103 Q CB -1.710 27.074 28.738 0.077 0.000 1.195 103 Q HN 0.977 nan 8.270 nan 0.000 0.456 104 D N -0.700 119.734 120.400 0.057 0.000 2.411 104 D HA 0.567 5.206 4.640 -0.002 0.000 0.251 104 D C 1.228 177.550 176.300 0.037 0.000 1.201 104 D CA 0.534 54.558 54.000 0.041 0.000 0.996 104 D CB 0.274 41.088 40.800 0.024 0.000 1.101 104 D HN 0.255 nan 8.370 nan 0.000 0.504 105 G N 0.049 108.861 108.800 0.019 0.000 2.578 105 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.275 105 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.275 105 G C -0.260 174.654 174.900 0.022 0.000 1.271 105 G CA 0.390 45.494 45.100 0.007 0.000 0.941 105 G HN 0.831 nan 8.290 nan 0.000 0.564 106 D N 1.521 121.925 120.400 0.007 0.000 2.631 106 D HA 0.533 5.172 4.640 -0.002 0.000 0.227 106 D C 0.813 177.148 176.300 0.058 0.000 1.146 106 D CA 1.216 55.234 54.000 0.031 0.000 1.009 106 D CB -0.355 40.455 40.800 0.016 0.000 1.057 106 D HN 0.807 nan 8.370 nan 0.000 0.509 107 G N -0.035 108.832 108.800 0.113 0.000 3.212 107 G HA2 0.780 4.738 3.960 -0.002 0.000 0.188 107 G HA3 0.780 4.738 3.960 -0.002 0.000 0.188 107 G C 0.103 175.156 174.900 0.254 0.000 1.254 107 G CA -0.239 44.989 45.100 0.214 0.000 0.957 107 G HN 0.663 nan 8.290 nan 0.000 0.596 108 G N -1.243 107.722 108.800 0.275 0.000 2.570 108 G HA2 0.115 4.074 3.960 -0.002 0.000 0.686 108 G HA3 0.115 4.074 3.960 -0.002 0.000 0.686 108 G C -0.982 174.145 174.900 0.378 0.000 1.257 108 G CA -0.265 44.986 45.100 0.252 0.000 0.846 108 G HN 0.655 nan 8.290 nan 0.000 0.627 109 D N -0.680 119.873 120.400 0.256 0.000 2.357 109 D HA 0.432 5.071 4.640 -0.002 0.000 0.242 109 D C 0.146 176.510 176.300 0.106 0.000 1.153 109 D CA 0.246 54.371 54.000 0.208 0.000 0.918 109 D CB 2.101 42.917 40.800 0.027 0.000 1.181 109 D HN 0.436 nan 8.370 nan 0.000 0.435 110 L N 1.647 122.765 121.223 -0.175 0.000 2.341 110 L HA 0.456 4.795 4.340 -0.002 0.000 0.278 110 L C -0.687 176.089 176.870 -0.157 0.000 1.005 110 L CA -0.593 53.997 54.840 -0.417 0.000 0.818 110 L CB 1.342 42.613 42.059 -1.313 0.000 1.259 110 L HN 0.332 nan 8.230 nan 0.000 0.418 111 I N 0.594 121.119 120.570 -0.075 0.000 2.646 111 I HA 0.498 4.666 4.170 -0.002 0.000 0.299 111 I C -1.164 174.823 176.117 -0.216 0.000 1.036 111 I CA -0.801 60.431 61.300 -0.113 0.000 1.074 111 I CB 1.833 39.660 38.000 -0.288 0.000 1.258 111 I HN 0.599 nan 8.210 nan 0.000 0.430 112 F N 5.229 124.774 119.950 -0.675 0.000 2.413 112 F HA 0.603 5.128 4.527 -0.002 0.000 0.359 112 F C 0.840 176.372 175.800 -0.448 0.000 1.122 112 F CA -0.744 56.631 58.000 -1.043 0.000 1.160 112 F CB 1.185 39.348 39.000 -1.396 0.000 1.146 112 F HN 0.662 nan 8.300 nan 0.000 0.514 113 A N 5.345 127.640 122.820 -0.875 0.000 2.810 113 A HA 0.082 4.401 4.320 -0.002 0.000 0.247 113 A C -0.533 176.894 177.584 -0.262 0.000 1.576 113 A CA 0.043 51.705 52.037 -0.625 0.000 1.294 113 A CB -1.500 17.241 19.000 -0.431 0.000 0.976 113 A HN 0.843 nan 8.150 nan 0.000 0.631 114 H N -0.041 118.809 119.070 -0.367 0.000 2.658 114 H HA 0.414 4.968 4.556 -0.002 0.000 0.337 114 H C -0.436 174.720 175.328 -0.287 0.000 1.009 114 H CA -0.579 55.272 56.048 -0.329 0.000 1.231 114 H CB 0.772 30.197 29.762 -0.562 0.000 1.508 114 H HN 0.187 nan 8.280 nan 0.000 0.517 115 K N 5.021 124.945 120.400 -0.794 0.000 2.339 115 K HA 0.141 4.460 4.320 -0.002 0.000 0.286 115 K C -0.864 175.291 176.600 -0.742 0.000 1.050 115 K CA -0.043 55.810 56.287 -0.724 0.000 0.956 115 K CB 0.585 32.679 32.500 -0.676 0.000 0.990 115 K HN 0.310 nan 8.250 nan 0.000 0.475 116 F N 1.549 121.370 119.950 -0.215 0.000 2.497 116 F HA 0.301 4.826 4.527 -0.002 0.000 0.331 116 F C 1.406 177.227 175.800 0.034 0.000 1.060 116 F CA -0.465 57.493 58.000 -0.071 0.000 0.989 116 F CB 1.563 40.402 39.000 -0.269 0.000 1.245 116 F HN 0.466 nan 8.300 nan 0.000 0.486 117 K N 0.144 120.789 120.400 0.409 0.000 2.506 117 K HA 0.275 4.593 4.320 -0.002 0.000 0.237 117 K C -0.407 176.467 176.600 0.457 0.000 1.276 117 K CA -0.121 56.374 56.287 0.347 0.000 0.753 117 K CB 0.307 32.919 32.500 0.188 0.000 1.627 117 K HN 0.452 nan 8.250 nan 0.000 0.397 118 N N 1.241 120.149 118.700 0.347 0.000 2.437 118 N HA 0.282 5.021 4.740 -0.002 0.000 0.259 118 N C -1.227 174.479 175.510 0.327 0.000 0.983 118 N CA -0.147 53.046 53.050 0.237 0.000 0.937 118 N CB 1.106 39.663 38.487 0.117 0.000 1.122 118 N HN 0.226 nan 8.380 nan 0.000 0.499 119 F N -1.043 118.954 119.950 0.079 0.000 2.713 119 F HA 0.498 5.024 4.527 -0.002 0.000 0.311 119 F C -0.855 174.905 175.800 -0.067 0.000 1.141 119 F CA -1.193 56.789 58.000 -0.030 0.000 0.939 119 F CB 1.578 40.480 39.000 -0.164 0.000 1.325 119 F HN 0.177 nan 8.300 nan 0.000 0.453 120 E N 2.519 122.717 120.200 -0.002 0.000 2.220 120 E HA 0.503 4.852 4.350 -0.002 0.000 0.256 120 E C -2.042 174.662 176.600 0.173 0.000 0.881 120 E CA -0.965 55.426 56.400 -0.015 0.000 0.766 120 E CB 1.746 31.464 29.700 0.029 0.000 1.187 120 E HN 0.819 nan 8.360 nan 0.000 0.419 121 L N 3.770 125.098 121.223 0.175 0.000 2.326 121 L HA 0.410 4.748 4.340 -0.002 0.000 0.278 121 L C -0.814 176.081 176.870 0.041 0.000 1.092 121 L CA 0.301 55.204 54.840 0.105 0.000 0.810 121 L CB 1.034 43.140 42.059 0.078 0.000 1.153 121 L HN 0.546 nan 8.230 nan 0.000 0.439 122 E N 5.081 125.295 120.200 0.023 0.000 2.266 122 E HA 0.644 4.992 4.350 -0.002 0.000 0.268 122 E C -1.489 175.117 176.600 0.011 0.000 0.879 122 E CA -0.745 55.637 56.400 -0.029 0.000 0.762 122 E CB 2.307 31.919 29.700 -0.147 0.000 1.199 122 E HN 0.546 nan 8.360 nan 0.000 0.422 123 L N -1.266 119.995 121.223 0.062 0.000 2.600 123 L HA 0.594 4.933 4.340 -0.002 0.000 0.257 123 L C -1.025 175.965 176.870 0.200 0.000 1.048 123 L CA -0.874 54.051 54.840 0.141 0.000 0.869 123 L CB 1.333 43.524 42.059 0.220 0.000 1.482 123 L HN 0.345 nan 8.230 nan 0.000 0.408 124 E N 1.045 121.370 120.200 0.208 0.000 2.207 124 E HA 0.626 4.975 4.350 -0.002 0.000 0.270 124 E C -1.663 175.281 176.600 0.575 0.000 0.927 124 E CA -0.548 55.990 56.400 0.229 0.000 0.799 124 E CB 2.019 31.662 29.700 -0.096 0.000 1.172 124 E HN 0.669 nan 8.360 nan 0.000 0.404 125 W N 1.499 123.104 121.300 0.509 0.000 3.032 125 W HA 0.655 5.314 4.660 -0.001 0.000 0.335 125 W C -1.344 175.315 176.519 0.232 0.000 1.154 125 W CA -0.990 56.582 57.345 0.378 0.000 1.204 125 W CB 1.039 30.603 29.460 0.172 0.000 1.416 125 W HN 0.371 nan 8.180 nan 0.000 0.521 126 K N 2.162 122.639 120.400 0.128 0.000 2.482 126 K HA 0.531 4.849 4.320 -0.002 0.000 0.251 126 K C -1.220 175.482 176.600 0.170 0.000 0.936 126 K CA -0.571 55.571 56.287 -0.241 0.000 0.791 126 K CB 2.655 34.486 32.500 -1.115 0.000 1.213 126 K HN 0.477 nan 8.250 nan 0.000 0.428 127 V N 0.879 120.934 119.914 0.234 0.000 2.581 127 V HA 0.808 4.926 4.120 -0.002 0.000 0.303 127 V C 0.216 176.497 176.094 0.313 0.000 1.041 127 V CA -0.944 61.544 62.300 0.314 0.000 0.907 127 V CB 1.157 33.176 31.823 0.327 0.000 0.994 127 V HN 0.896 nan 8.190 nan 0.000 0.442 128 A N 3.027 126.063 122.820 0.360 0.000 2.386 128 A HA 0.384 4.703 4.320 -0.002 0.000 0.246 128 A C 0.524 178.119 177.584 0.019 0.000 1.089 128 A CA -0.326 51.864 52.037 0.255 0.000 0.790 128 A CB 0.046 19.192 19.000 0.243 0.000 1.042 128 A HN 1.098 nan 8.150 nan 0.000 0.497 129 K N 0.112 120.312 120.400 -0.335 0.000 2.453 129 K HA 0.290 4.608 4.320 -0.002 0.000 0.280 129 K C 1.022 177.441 176.600 -0.303 0.000 1.045 129 K CA 1.206 57.007 56.287 -0.810 0.000 1.059 129 K CB -0.452 31.362 32.500 -1.142 0.000 0.901 129 K HN 1.725 nan 8.250 nan 0.000 0.475 130 G N 2.412 111.112 108.800 -0.167 0.000 2.136 130 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.242 130 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.242 130 G C -0.240 174.743 174.900 0.139 0.000 0.989 130 G CA 0.212 45.303 45.100 -0.014 0.000 0.682 130 G HN 0.590 nan 8.290 nan 0.000 0.522 131 S N 0.011 115.789 115.700 0.130 0.000 2.578 131 S HA 0.636 5.104 4.470 -0.002 0.000 0.283 131 S C -0.018 174.623 174.600 0.069 0.000 1.195 131 S CA -0.616 57.666 58.200 0.137 0.000 1.050 131 S CB 1.591 64.855 63.200 0.107 0.000 1.012 131 S HN 0.500 nan 8.310 nan 0.000 0.511 132 N N 1.161 119.848 118.700 -0.021 0.000 2.314 132 N HA 0.594 5.332 4.740 -0.002 0.000 0.294 132 N C -0.812 174.592 175.510 -0.178 0.000 1.029 132 N CA -0.123 52.753 53.050 -0.289 0.000 0.845 132 N CB 1.959 40.025 38.487 -0.702 0.000 1.321 132 N HN 0.525 nan 8.380 nan 0.000 0.481 133 S N 1.304 116.901 115.700 -0.172 0.000 3.070 133 S HA 0.934 5.402 4.470 -0.002 0.000 0.320 133 S C -1.095 173.470 174.600 -0.059 0.000 1.215 133 S CA -0.041 58.136 58.200 -0.037 0.000 0.956 133 S CB 0.817 64.108 63.200 0.152 0.000 1.337 133 S HN 0.806 nan 8.310 nan 0.000 0.639 134 G N 0.365 109.210 108.800 0.075 0.000 2.519 134 G HA2 0.509 4.468 3.960 -0.002 0.000 0.292 134 G HA3 0.509 4.468 3.960 -0.002 0.000 0.292 134 G C -2.090 172.869 174.900 0.098 0.000 1.507 134 G CA -0.696 44.437 45.100 0.055 0.000 0.806 134 G HN 0.672 nan 8.290 nan 0.000 0.523 135 I N 0.743 121.388 120.570 0.125 0.000 2.354 135 I HA 0.434 4.602 4.170 -0.002 0.000 0.292 135 I C -0.354 175.880 176.117 0.195 0.000 0.989 135 I CA -0.652 60.693 61.300 0.074 0.000 1.188 135 I CB 1.606 39.575 38.000 -0.051 0.000 1.342 135 I HN 0.160 nan 8.210 nan 0.000 0.457 136 L N 7.310 128.622 121.223 0.148 0.000 2.322 136 L HA 0.529 4.867 4.340 -0.002 0.000 0.279 136 L C -0.785 176.244 176.870 0.266 0.000 1.036 136 L CA -0.647 54.279 54.840 0.142 0.000 0.807 136 L CB 1.011 43.093 42.059 0.039 0.000 1.226 136 L HN 0.465 nan 8.230 nan 0.000 0.433 137 Y N -0.150 120.234 120.300 0.140 0.000 2.581 137 Y HA 0.683 5.231 4.550 -0.002 0.000 0.345 137 Y C 0.161 176.163 175.900 0.170 0.000 1.036 137 Y CA -2.021 56.183 58.100 0.174 0.000 1.042 137 Y CB 0.921 39.571 38.460 0.317 0.000 1.289 137 Y HN 0.371 nan 8.280 nan 0.000 0.471 138 L N -0.308 121.093 121.223 0.297 0.000 3.839 138 L HA -0.253 4.086 4.340 -0.002 0.000 0.416 138 L C 0.394 177.304 176.870 0.068 0.000 1.195 138 L CA 0.681 55.626 54.840 0.174 0.000 0.946 138 L CB -1.600 40.590 42.059 0.219 0.000 1.891 138 L HN 0.945 nan 8.230 nan 0.000 0.963 139 A N 0.367 123.242 122.820 0.091 0.000 2.477 139 A HA 0.485 4.803 4.320 -0.002 0.000 0.246 139 A C 0.480 178.127 177.584 0.105 0.000 1.078 139 A CA 0.215 52.322 52.037 0.117 0.000 0.770 139 A CB 0.354 19.482 19.000 0.213 0.000 1.011 139 A HN 0.465 nan 8.150 nan 0.000 0.494 140 Q N 0.917 120.787 119.800 0.117 0.000 2.306 140 Q HA 0.344 4.683 4.340 -0.002 0.000 0.265 140 Q C -0.941 175.233 176.000 0.291 0.000 1.022 140 Q CA -0.497 55.378 55.803 0.119 0.000 0.853 140 Q CB 2.014 30.774 28.738 0.037 0.000 1.327 140 Q HN 0.782 nan 8.270 nan 0.000 0.449 141 E N 1.390 121.738 120.200 0.247 0.000 2.152 141 E HA 0.268 4.616 4.350 -0.002 0.000 0.285 141 E C -1.113 175.506 176.600 0.030 0.000 1.043 141 E CA -0.242 56.203 56.400 0.075 0.000 0.839 141 E CB 1.068 30.715 29.700 -0.089 0.000 1.069 141 E HN 0.167 nan 8.360 nan 0.000 0.399 142 V N 3.327 123.276 119.914 0.058 0.000 2.540 142 V HA 0.358 4.477 4.120 -0.002 0.000 0.302 142 V C 0.132 176.240 176.094 0.023 0.000 1.035 142 V CA -0.741 61.584 62.300 0.041 0.000 0.873 142 V CB 1.896 33.753 31.823 0.056 0.000 0.992 142 V HN 0.776 nan 8.190 nan 0.000 0.428 143 T N 1.040 115.599 114.554 0.009 0.000 2.912 143 T HA 0.772 5.121 4.350 -0.002 0.000 0.288 143 T C -0.287 174.430 174.700 0.029 0.000 1.030 143 T CA -0.701 61.407 62.100 0.013 0.000 1.020 143 T CB 1.935 70.799 68.868 -0.006 0.000 1.056 143 T HN 0.477 nan 8.240 nan 0.000 0.480 144 S N 0.371 116.095 115.700 0.039 0.000 2.648 144 S HA 0.588 5.057 4.470 -0.002 0.000 0.305 144 S C -0.592 174.027 174.600 0.033 0.000 1.094 144 S CA -1.034 57.193 58.200 0.045 0.000 0.983 144 S CB 1.358 64.598 63.200 0.067 0.000 1.101 144 S HN 0.676 nan 8.310 nan 0.000 0.514 145 K N 1.928 122.347 120.400 0.031 0.000 2.201 145 K HA 0.298 4.616 4.320 -0.002 0.000 0.278 145 K C -0.419 176.196 176.600 0.026 0.000 1.027 145 K CA -0.606 55.695 56.287 0.023 0.000 0.909 145 K CB 0.588 33.099 32.500 0.019 0.000 1.062 145 K HN 0.620 nan 8.250 nan 0.000 0.465 146 D N 1.505 121.918 120.400 0.022 0.000 2.478 146 D HA -0.004 4.634 4.640 -0.002 0.000 0.269 146 D C 0.651 176.960 176.300 0.015 0.000 1.232 146 D CA -0.492 53.520 54.000 0.020 0.000 1.059 146 D CB 0.556 41.367 40.800 0.018 0.000 1.104 146 D HN 0.443 nan 8.370 nan 0.000 0.566 147 K N -1.038 119.370 120.400 0.013 0.000 2.286 147 K HA -0.162 4.157 4.320 -0.002 0.000 0.203 147 K C 0.194 176.799 176.600 0.009 0.000 1.045 147 K CA 1.384 57.678 56.287 0.010 0.000 0.935 147 K CB -0.243 32.261 32.500 0.008 0.000 0.737 147 K HN 0.237 nan 8.250 nan 0.000 0.460 148 D N 0.059 120.464 120.400 0.008 0.000 2.349 148 D HA 0.085 4.724 4.640 -0.002 0.000 0.214 148 D C 0.915 177.219 176.300 0.007 0.000 1.063 148 D CA 0.763 54.767 54.000 0.007 0.000 0.847 148 D CB 0.772 41.575 40.800 0.006 0.000 0.933 148 D HN 0.486 nan 8.370 nan 0.000 0.513 149 G N 1.250 110.055 108.800 0.008 0.000 2.148 149 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.254 149 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.254 149 G C 0.279 175.183 174.900 0.006 0.000 0.981 149 G CA -0.243 44.861 45.100 0.007 0.000 0.670 149 G HN 0.205 nan 8.290 nan 0.000 0.528 150 N N 1.271 119.975 118.700 0.007 0.000 2.513 150 N HA 0.354 5.093 4.740 -0.002 0.000 0.274 150 N C -0.267 175.248 175.510 0.008 0.000 1.189 150 N CA -0.206 52.847 53.050 0.006 0.000 0.975 150 N CB 0.652 39.144 38.487 0.007 0.000 1.157 150 N HN 0.232 nan 8.380 nan 0.000 0.465 151 D N 0.471 120.874 120.400 0.004 0.000 2.264 151 D HA 0.237 4.876 4.640 -0.002 0.000 0.250 151 D C -0.393 175.912 176.300 0.008 0.000 1.113 151 D CA -0.013 53.990 54.000 0.004 0.000 0.871 151 D CB 1.596 42.392 40.800 -0.006 0.000 1.167 151 D HN 0.006 nan 8.370 nan 0.000 0.447 152 V N 3.193 123.117 119.914 0.017 0.000 2.540 152 V HA 0.156 4.275 4.120 -0.002 0.000 0.302 152 V C -0.100 176.012 176.094 0.031 0.000 1.035 152 V CA -0.911 61.405 62.300 0.026 0.000 0.873 152 V CB 2.081 33.927 31.823 0.038 0.000 0.992 152 V HN 0.346 nan 8.190 nan 0.000 0.428 153 L N 5.188 126.429 121.223 0.030 0.000 2.367 153 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 153 L C 0.288 177.211 176.870 0.088 0.000 1.129 153 L CA 0.665 55.525 54.840 0.033 0.000 0.839 153 L CB 0.532 42.600 42.059 0.015 0.000 1.133 153 L HN 0.588 nan 8.230 nan 0.000 0.453 154 E N 5.770 126.036 120.200 0.110 0.000 2.248 154 E HA 0.417 4.766 4.350 -0.002 0.000 0.272 154 E C -2.351 174.311 176.600 0.102 0.000 1.008 154 E CA -2.118 54.346 56.400 0.107 0.000 0.856 154 E CB 0.727 30.476 29.700 0.082 0.000 1.120 154 E HN 0.439 nan 8.360 nan 0.000 0.397 155 P HA 0.091 nan 4.420 nan 0.000 0.269 155 P C 0.987 177.949 177.300 -0.564 0.000 1.209 155 P CA 0.047 62.911 63.100 -0.394 0.000 0.776 155 P CB 0.614 31.765 31.700 -0.915 0.000 0.876 156 I N 2.753 122.835 120.570 -0.813 0.000 2.315 156 I HA -0.314 3.855 4.170 -0.002 0.000 0.251 156 I C 1.476 177.318 176.117 -0.458 0.000 1.125 156 I CA 1.626 62.397 61.300 -0.882 0.000 1.392 156 I CB -0.109 37.293 38.000 -0.997 0.000 1.065 156 I HN 0.416 nan 8.210 nan 0.000 0.424 157 Y N 0.462 120.599 120.300 -0.271 0.000 2.561 157 Y HA 0.090 4.638 4.550 -0.002 0.000 0.291 157 Y C 1.950 177.551 175.900 -0.497 0.000 1.141 157 Y CA 0.469 58.413 58.100 -0.259 0.000 1.303 157 Y CB -1.511 36.886 38.460 -0.105 0.000 1.015 157 Y HN 0.316 nan 8.280 nan 0.000 0.547 158 I N -0.660 119.496 120.570 -0.690 0.000 3.111 158 I HA 0.004 4.173 4.170 -0.002 0.000 0.272 158 I C 1.764 177.557 176.117 -0.541 0.000 1.268 158 I CA 1.258 62.059 61.300 -0.832 0.000 1.467 158 I CB -0.269 37.222 38.000 -0.848 0.000 1.087 158 I HN 0.266 nan 8.210 nan 0.000 0.467 159 S N 0.624 116.121 115.700 -0.338 0.000 2.539 159 S HA 0.505 4.973 4.470 -0.002 0.000 0.226 159 S C 0.990 175.514 174.600 -0.127 0.000 1.054 159 S CA 0.092 58.183 58.200 -0.180 0.000 0.910 159 S CB 0.070 63.223 63.200 -0.078 0.000 0.818 159 S HN 0.412 nan 8.310 nan 0.000 0.490 160 A N 3.134 125.863 122.820 -0.151 0.000 2.258 160 A HA 0.777 5.096 4.320 -0.002 0.000 0.316 160 A C -2.926 174.563 177.584 -0.159 0.000 1.279 160 A CA -1.965 49.995 52.037 -0.128 0.000 0.876 160 A CB 0.326 19.272 19.000 -0.091 0.000 1.170 160 A HN 0.247 nan 8.150 nan 0.000 0.520 161 P HA 0.096 nan 4.420 nan 0.000 0.267 161 P C -0.366 176.772 177.300 -0.270 0.000 1.201 161 P CA 0.208 63.169 63.100 -0.232 0.000 0.775 161 P CB 0.532 32.004 31.700 -0.380 0.000 0.854 162 E N 1.617 121.849 120.200 0.053 0.000 2.234 162 E HA 0.250 4.598 4.350 -0.002 0.000 0.266 162 E C -1.698 175.136 176.600 0.389 0.000 0.877 162 E CA -0.869 55.643 56.400 0.187 0.000 0.758 162 E CB 0.840 30.617 29.700 0.128 0.000 1.170 162 E HN 0.328 nan 8.360 nan 0.000 0.415 163 Y N 3.949 124.394 120.300 0.243 0.000 2.367 163 Y HA 0.237 4.786 4.550 -0.002 0.000 0.342 163 Y C -0.265 175.640 175.900 0.008 0.000 0.979 163 Y CA -0.672 57.487 58.100 0.097 0.000 1.161 163 Y CB 1.059 39.424 38.460 -0.158 0.000 1.155 163 Y HN 0.542 nan 8.280 nan 0.000 0.503 164 Q N 5.323 125.106 119.800 -0.028 0.000 2.332 164 Q HA 0.339 4.678 4.340 -0.002 0.000 0.263 164 Q C -1.466 174.417 176.000 -0.196 0.000 0.979 164 Q CA 0.060 55.827 55.803 -0.059 0.000 0.885 164 Q CB 0.426 29.184 28.738 0.033 0.000 1.218 164 Q HN 0.678 nan 8.270 nan 0.000 0.405 165 I N 5.419 125.844 120.570 -0.243 0.000 2.406 165 I HA 0.491 4.659 4.170 -0.002 0.000 0.290 165 I C -0.964 174.976 176.117 -0.295 0.000 0.999 165 I CA -0.766 60.236 61.300 -0.496 0.000 1.124 165 I CB 1.007 38.736 38.000 -0.452 0.000 1.289 165 I HN 0.658 nan 8.210 nan 0.000 0.441 166 L N 5.514 126.628 121.223 -0.181 0.000 2.556 166 L HA 0.377 4.716 4.340 -0.002 0.000 0.257 166 L C -0.800 176.182 176.870 0.186 0.000 0.955 166 L CA -0.359 54.464 54.840 -0.028 0.000 0.850 166 L CB 2.059 44.076 42.059 -0.070 0.000 1.398 166 L HN 0.439 nan 8.230 nan 0.000 0.412 167 D N 2.197 122.708 120.400 0.184 0.000 2.383 167 D HA 0.113 4.751 4.640 -0.002 0.000 0.245 167 D C 0.492 176.901 176.300 0.183 0.000 1.263 167 D CA 0.265 54.399 54.000 0.224 0.000 0.936 167 D CB 0.548 41.460 40.800 0.187 0.000 1.053 167 D HN 0.454 nan 8.370 nan 0.000 0.507 168 N N 2.936 121.742 118.700 0.177 0.000 2.453 168 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 168 N C 1.301 176.885 175.510 0.124 0.000 1.041 168 N CA 0.704 53.835 53.050 0.134 0.000 0.900 168 N CB 0.083 38.642 38.487 0.119 0.000 0.961 168 N HN 0.498 nan 8.380 nan 0.000 0.443 169 A N 0.352 123.256 122.820 0.140 0.000 2.123 169 A HA 0.090 4.409 4.320 -0.002 0.000 0.214 169 A C 1.718 179.362 177.584 0.100 0.000 1.152 169 A CA 0.697 52.806 52.037 0.120 0.000 0.728 169 A CB 0.155 19.242 19.000 0.145 0.000 0.814 169 A HN 0.183 nan 8.150 nan 0.000 0.464 170 N N -2.087 116.675 118.700 0.103 0.000 2.266 170 N HA 0.027 4.765 4.740 -0.002 0.000 0.217 170 N C -0.265 175.278 175.510 0.056 0.000 1.211 170 N CA -0.122 52.960 53.050 0.054 0.000 0.881 170 N CB 0.147 38.633 38.487 -0.002 0.000 1.153 170 N HN 0.478 nan 8.380 nan 0.000 0.489 171 H N 4.168 123.248 119.070 0.017 0.000 2.646 171 H HA 0.145 4.699 4.556 -0.002 0.000 0.325 171 H C -1.532 173.808 175.328 0.020 0.000 1.075 171 H CA -1.049 55.007 56.048 0.013 0.000 1.421 171 H CB 1.773 31.541 29.762 0.010 0.000 1.461 171 H HN -0.013 nan 8.280 nan 0.000 0.525 172 P HA -0.116 nan 4.420 nan 0.000 0.223 172 P C 1.017 178.424 177.300 0.178 0.000 1.151 172 P CA 0.668 63.820 63.100 0.087 0.000 0.787 172 P CB 0.492 32.190 31.700 -0.003 0.000 0.788 173 D N 0.486 121.112 120.400 0.376 0.000 2.221 173 D HA -0.128 4.510 4.640 -0.002 0.000 0.204 173 D C 2.004 178.369 176.300 0.109 0.000 0.982 173 D CA 1.179 55.309 54.000 0.217 0.000 0.857 173 D CB -0.531 40.355 40.800 0.144 0.000 0.934 173 D HN 0.048 nan 8.370 nan 0.000 0.475 174 A N 0.034 122.925 122.820 0.119 0.000 2.024 174 A HA -0.175 4.143 4.320 -0.002 0.000 0.220 174 A C 2.010 179.620 177.584 0.044 0.000 1.164 174 A CA 1.321 53.401 52.037 0.071 0.000 0.643 174 A CB -0.204 18.849 19.000 0.088 0.000 0.806 174 A HN 0.195 nan 8.150 nan 0.000 0.451 175 K N -1.240 119.188 120.400 0.048 0.000 2.353 175 K HA 0.357 4.676 4.320 -0.002 0.000 0.195 175 K C 0.134 176.741 176.600 0.011 0.000 1.031 175 K CA -0.238 56.065 56.287 0.027 0.000 1.079 175 K CB 0.177 32.695 32.500 0.029 0.000 0.857 175 K HN 0.397 nan 8.250 nan 0.000 0.535 176 L N -0.695 120.535 121.223 0.011 0.000 2.657 176 L HA 0.400 4.739 4.340 -0.002 0.000 0.240 176 L C 1.192 178.030 176.870 -0.052 0.000 1.151 176 L CA -0.091 54.742 54.840 -0.011 0.000 0.831 176 L CB 0.300 42.364 42.059 0.009 0.000 1.539 176 L HN 0.304 nan 8.230 nan 0.000 0.511 177 G N 0.480 109.231 108.800 -0.081 0.000 2.525 177 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.248 177 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.248 177 G C -0.633 174.214 174.900 -0.088 0.000 1.238 177 G CA 0.179 45.203 45.100 -0.127 0.000 0.926 177 G HN 0.780 nan 8.290 nan 0.000 0.574 178 K N 0.394 120.738 120.400 -0.092 0.000 2.513 178 K HA 0.480 4.798 4.320 -0.002 0.000 0.251 178 K C -0.541 176.026 176.600 -0.056 0.000 0.939 178 K CA 0.071 56.320 56.287 -0.064 0.000 0.793 178 K CB 1.065 33.526 32.500 -0.064 0.000 1.241 178 K HN 0.650 nan 8.250 nan 0.000 0.431 179 D N 3.079 123.457 120.400 -0.036 0.000 2.751 179 D HA -0.198 4.441 4.640 -0.002 0.000 0.233 179 D C -0.667 175.617 176.300 -0.026 0.000 1.149 179 D CA 1.221 55.205 54.000 -0.026 0.000 0.682 179 D CB -0.868 39.918 40.800 -0.023 0.000 1.068 179 D HN 0.868 nan 8.370 nan 0.000 0.429 180 N N -0.896 117.786 118.700 -0.030 0.000 2.747 180 N HA -0.231 4.507 4.740 -0.002 0.000 0.249 180 N C 0.539 176.023 175.510 -0.044 0.000 1.107 180 N CA 1.177 54.212 53.050 -0.026 0.000 0.707 180 N CB -1.710 36.775 38.487 -0.004 0.000 1.054 180 N HN 0.676 nan 8.380 nan 0.000 0.555 181 N N -0.190 118.463 118.700 -0.079 0.000 2.515 181 N HA -0.071 4.668 4.740 -0.002 0.000 0.191 181 N C 0.713 176.118 175.510 -0.176 0.000 1.182 181 N CA 0.471 53.454 53.050 -0.111 0.000 0.879 181 N CB 0.017 38.428 38.487 -0.127 0.000 0.984 181 N HN 0.410 nan 8.380 nan 0.000 0.453 182 R N -0.676 119.731 120.500 -0.154 0.000 2.543 182 R HA 0.229 4.567 4.340 -0.002 0.000 0.323 182 R C -0.098 176.201 176.300 -0.002 0.000 1.002 182 R CA -0.280 55.737 56.100 -0.137 0.000 1.106 182 R CB 0.513 30.701 30.300 -0.186 0.000 1.280 182 R HN 0.337 nan 8.270 nan 0.000 0.549 183 Q N 1.199 120.994 119.800 -0.010 0.000 2.249 183 Q HA 0.182 4.521 4.340 -0.002 0.000 0.226 183 Q C 0.095 176.094 176.000 -0.002 0.000 0.983 183 Q CA -0.385 55.427 55.803 0.014 0.000 0.930 183 Q CB 1.246 30.003 28.738 0.031 0.000 1.193 183 Q HN 0.128 nan 8.270 nan 0.000 0.508 184 S N 0.090 115.803 115.700 0.022 0.000 2.573 184 S HA 0.157 4.626 4.470 -0.002 0.000 0.297 184 S C 0.814 175.352 174.600 -0.103 0.000 1.280 184 S CA 0.057 58.243 58.200 -0.023 0.000 1.061 184 S CB 0.600 63.927 63.200 0.211 0.000 0.812 184 S HN 1.030 nan 8.310 nan 0.000 0.500 185 A N 1.866 124.415 122.820 -0.452 0.000 3.396 185 A HA -0.177 4.142 4.320 -0.002 0.000 0.267 185 A C 0.892 178.281 177.584 -0.324 0.000 1.139 185 A CA 0.929 52.427 52.037 -0.900 0.000 1.115 185 A CB -2.795 15.994 19.000 -0.352 0.000 1.133 185 A HN 1.276 nan 8.150 nan 0.000 0.920 186 S N -0.669 114.955 115.700 -0.126 0.000 2.573 186 S HA 0.394 4.862 4.470 -0.002 0.000 0.277 186 S C 0.213 174.900 174.600 0.144 0.000 1.346 186 S CA 0.185 58.395 58.200 0.016 0.000 1.034 186 S CB 0.837 64.030 63.200 -0.011 0.000 0.879 186 S HN 1.226 nan 8.310 nan 0.000 0.528 187 L N 4.328 125.638 121.223 0.145 0.000 2.485 187 L HA 0.186 4.525 4.340 -0.002 0.000 0.279 187 L C -0.368 176.572 176.870 0.116 0.000 1.124 187 L CA -0.095 54.856 54.840 0.185 0.000 0.888 187 L CB -0.874 41.151 42.059 -0.055 0.000 1.217 187 L HN 0.609 nan 8.230 nan 0.000 0.464 188 Y N 6.006 126.341 120.300 0.058 0.000 2.865 188 Y HA 0.125 4.674 4.550 -0.002 0.000 0.338 188 Y C 0.789 176.682 175.900 -0.012 0.000 1.269 188 Y CA 1.288 59.391 58.100 0.004 0.000 1.585 188 Y CB -0.310 38.151 38.460 0.002 0.000 1.224 188 Y HN 0.949 nan 8.280 nan 0.000 0.554 192 P HA 0.301 nan 4.420 nan 0.000 0.282 192 P C -0.491 176.809 177.300 -0.000 0.000 1.249 192 P CA -0.326 62.760 63.100 -0.023 0.000 0.806 192 P CB 1.309 32.996 31.700 -0.021 0.000 0.984 193 A N 2.765 125.592 122.820 0.011 0.000 2.491 193 A HA 0.394 4.712 4.320 -0.002 0.000 0.261 193 A C -0.105 177.500 177.584 0.035 0.000 1.101 193 A CA 0.121 52.178 52.037 0.034 0.000 0.772 193 A CB -0.570 18.453 19.000 0.038 0.000 1.043 193 A HN 0.381 nan 8.150 nan 0.000 0.501 194 V N 6.481 126.419 119.914 0.039 0.000 2.524 194 V HA 0.371 4.490 4.120 -0.002 0.000 0.297 194 V C -2.246 173.873 176.094 0.043 0.000 1.035 194 V CA -1.171 61.150 62.300 0.036 0.000 0.867 194 V CB 1.906 33.745 31.823 0.026 0.000 1.004 194 V HN 0.916 nan 8.190 nan 0.000 0.426 195 P HA 0.209 nan 4.420 nan 0.000 0.274 195 P C -0.913 176.419 177.300 0.053 0.000 1.231 195 P CA -0.452 62.673 63.100 0.042 0.000 0.790 195 P CB 1.027 32.750 31.700 0.040 0.000 0.951 196 Q N 2.579 122.409 119.800 0.049 0.000 2.681 196 Q HA 0.093 4.432 4.340 -0.002 0.000 0.222 196 Q C 0.066 176.105 176.000 0.065 0.000 1.258 196 Q CA -0.106 55.733 55.803 0.061 0.000 1.014 196 Q CB -1.130 27.639 28.738 0.052 0.000 1.384 196 Q HN 0.297 nan 8.270 nan 0.000 0.570 197 N N 0.527 119.272 118.700 0.075 0.000 2.320 197 N HA 0.060 4.798 4.740 -0.002 0.000 0.237 197 N C -0.343 175.204 175.510 0.062 0.000 1.129 197 N CA -0.222 52.864 53.050 0.060 0.000 0.854 197 N CB 0.346 38.864 38.487 0.053 0.000 1.083 197 N HN 0.214 nan 8.380 nan 0.000 0.504 198 S N 0.545 116.300 115.700 0.091 0.000 2.563 198 S HA 0.071 4.539 4.470 -0.002 0.000 0.284 198 S C 0.302 174.914 174.600 0.019 0.000 1.331 198 S CA -0.234 58.019 58.200 0.087 0.000 1.047 198 S CB 0.547 63.853 63.200 0.177 0.000 0.859 198 S HN 0.315 nan 8.310 nan 0.000 0.514 199 K N 3.560 123.930 120.400 -0.051 0.000 2.107 199 K HA 0.382 4.700 4.320 -0.002 0.000 0.251 199 K C -2.326 174.236 176.600 -0.064 0.000 1.012 199 K CA -1.649 54.592 56.287 -0.077 0.000 0.920 199 K CB -0.030 32.392 32.500 -0.130 0.000 1.033 199 K HN 0.441 nan 8.250 nan 0.000 0.478 200 P HA -0.020 nan 4.420 nan 0.000 0.273 200 P C -0.549 176.673 177.300 -0.129 0.000 1.250 200 P CA -0.361 62.682 63.100 -0.095 0.000 0.793 200 P CB 0.199 31.780 31.700 -0.197 0.000 1.011 201 F N -0.951 118.985 119.950 -0.024 0.000 2.589 201 F HA 0.378 4.905 4.527 -0.001 0.000 0.352 201 F C 1.413 177.151 175.800 -0.103 0.000 1.168 201 F CA 0.339 58.320 58.000 -0.032 0.000 1.353 201 F CB -0.931 38.079 39.000 0.017 0.000 1.116 201 F HN 0.659 nan 8.300 nan 0.000 0.608 202 G N 1.016 109.813 108.800 -0.005 0.000 2.179 202 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.260 202 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.260 202 G C -0.120 174.538 174.900 -0.403 0.000 0.977 202 G CA 0.241 45.203 45.100 -0.230 0.000 0.641 202 G HN 0.849 nan 8.290 nan 0.000 0.533 203 E N -1.030 118.948 120.200 -0.370 0.000 2.202 203 E HA 0.469 4.818 4.350 -0.002 0.000 0.272 203 E C -0.567 175.791 176.600 -0.404 0.000 0.951 203 E CA -1.081 55.112 56.400 -0.345 0.000 0.813 203 E CB 1.046 30.606 29.700 -0.234 0.000 1.151 203 E HN 0.300 nan 8.360 nan 0.000 0.398 204 W N 2.187 123.353 121.300 -0.224 0.000 2.304 204 W HA 0.147 4.806 4.660 -0.003 0.000 0.313 204 W C 0.515 176.815 176.519 -0.366 0.000 1.323 204 W CA -0.333 56.854 57.345 -0.262 0.000 1.223 204 W CB 0.505 29.861 29.460 -0.173 0.000 1.237 204 W HN 0.243 nan 8.180 nan 0.000 0.535 205 N N 3.180 121.664 118.700 -0.359 0.000 2.430 205 N HA 0.347 5.086 4.740 -0.002 0.000 0.298 205 N C -0.690 174.611 175.510 -0.348 0.000 1.130 205 N CA -0.833 51.871 53.050 -0.577 0.000 0.894 205 N CB 1.682 39.305 38.487 -1.440 0.000 1.209 205 N HN 0.269 nan 8.380 nan 0.000 0.503 206 K N 0.878 121.216 120.400 -0.104 0.000 2.156 206 K HA 0.620 4.939 4.320 -0.002 0.000 0.271 206 K C -0.689 176.059 176.600 0.246 0.000 0.995 206 K CA -0.626 55.693 56.287 0.053 0.000 0.890 206 K CB 1.649 34.168 32.500 0.031 0.000 1.073 206 K HN 0.546 nan 8.250 nan 0.000 0.454 207 A N 2.812 125.825 122.820 0.321 0.000 2.355 207 A HA 0.536 4.854 4.320 -0.002 0.000 0.324 207 A C -1.032 176.589 177.584 0.063 0.000 1.117 207 A CA -0.684 51.525 52.037 0.285 0.000 0.785 207 A CB 1.176 20.260 19.000 0.141 0.000 1.254 207 A HN 0.721 nan 8.150 nan 0.000 0.453 208 K N 2.251 122.674 120.400 0.038 0.000 2.427 208 K HA 0.779 5.098 4.320 -0.002 0.000 0.252 208 K C -1.611 174.946 176.600 -0.071 0.000 0.931 208 K CA -0.474 55.803 56.287 -0.018 0.000 0.793 208 K CB 1.328 33.847 32.500 0.031 0.000 1.211 208 K HN 0.701 nan 8.250 nan 0.000 0.426 212 Y N 4.926 125.065 120.300 -0.268 0.000 2.333 212 Y HA 0.538 5.086 4.550 -0.002 0.000 0.324 212 Y C 0.568 176.426 175.900 -0.069 0.000 1.033 212 Y CA -0.959 57.059 58.100 -0.137 0.000 1.224 212 Y CB 1.415 39.798 38.460 -0.127 0.000 1.120 212 Y HN 0.715 nan 8.280 nan 0.000 0.457 213 K N 4.518 124.711 120.400 -0.345 0.000 3.150 213 K HA -0.245 4.074 4.320 -0.002 0.000 0.267 213 K C 0.974 177.577 176.600 0.005 0.000 1.028 213 K CA 0.986 57.162 56.287 -0.186 0.000 0.753 213 K CB -1.623 30.668 32.500 -0.349 0.000 1.288 213 K HN 1.330 nan 8.250 nan 0.000 0.473 214 G N -1.082 107.687 108.800 -0.052 0.000 2.267 214 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.257 214 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.257 214 G C 0.259 174.858 174.900 -0.502 0.000 0.998 214 G CA 0.603 45.451 45.100 -0.420 0.000 0.620 214 G HN 0.368 nan 8.290 nan 0.000 0.529 215 T N 1.527 115.889 114.554 -0.320 0.000 2.761 215 T HA 0.515 4.864 4.350 -0.002 0.000 0.296 215 T C 0.216 174.582 174.700 -0.557 0.000 0.934 215 T CA 0.001 61.803 62.100 -0.496 0.000 1.091 215 T CB 2.218 70.951 68.868 -0.224 0.000 0.896 215 T HN 0.491 nan 8.240 nan 0.000 0.515 216 V N 4.508 123.932 119.914 -0.817 0.000 2.459 216 V HA 0.533 4.652 4.120 -0.002 0.000 0.295 216 V C -0.119 175.680 176.094 -0.490 0.000 1.029 216 V CA -0.739 61.138 62.300 -0.704 0.000 0.874 216 V CB 1.877 33.077 31.823 -1.039 0.000 0.985 216 V HN 0.657 nan 8.190 nan 0.000 0.438 217 V N 4.179 123.943 119.914 -0.250 0.000 2.531 217 V HA 0.453 4.571 4.120 -0.002 0.000 0.301 217 V C -0.521 175.649 176.094 0.127 0.000 1.034 217 V CA -0.642 61.607 62.300 -0.086 0.000 0.865 217 V CB 1.750 33.526 31.823 -0.078 0.000 0.995 217 V HN 0.892 nan 8.190 nan 0.000 0.424 218 H N 2.134 121.247 119.070 0.071 0.000 2.467 218 H HA 0.667 5.221 4.556 -0.002 0.000 0.331 218 H C 0.304 175.736 175.328 0.173 0.000 1.120 218 H CA -0.386 55.779 56.048 0.194 0.000 1.270 218 H CB 2.184 32.105 29.762 0.265 0.000 1.466 218 H HN 0.823 nan 8.280 nan 0.000 0.504 219 G N 1.249 110.250 108.800 0.336 0.000 2.481 219 G HA2 0.383 4.341 3.960 -0.002 0.000 0.315 219 G HA3 0.383 4.341 3.960 -0.002 0.000 0.315 219 G C -1.412 173.691 174.900 0.339 0.000 1.231 219 G CA -0.550 44.700 45.100 0.249 0.000 0.968 219 G HN 0.570 nan 8.290 nan 0.000 0.482 220 Q N 0.614 120.574 119.800 0.266 0.000 2.271 220 Q HA 0.269 4.608 4.340 -0.002 0.000 0.268 220 Q C -0.511 175.594 176.000 0.175 0.000 1.021 220 Q CA -0.741 55.243 55.803 0.302 0.000 0.802 220 Q CB 1.072 30.001 28.738 0.318 0.000 1.282 220 Q HN 0.574 nan 8.270 nan 0.000 0.431 221 N N 3.973 122.755 118.700 0.136 0.000 2.705 221 N HA -0.205 4.534 4.740 -0.002 0.000 0.255 221 N C -1.075 174.463 175.510 0.047 0.000 1.008 221 N CA 1.672 54.756 53.050 0.058 0.000 0.742 221 N CB -0.733 37.774 38.487 0.033 0.000 0.906 221 N HN 0.924 nan 8.380 nan 0.000 0.541 222 D N -1.737 118.692 120.400 0.048 0.000 3.076 222 D HA -0.184 4.455 4.640 -0.002 0.000 0.218 222 D C -0.220 176.102 176.300 0.038 0.000 1.156 222 D CA 1.364 55.381 54.000 0.030 0.000 0.921 222 D CB -0.845 39.960 40.800 0.009 0.000 1.113 222 D HN 0.714 nan 8.370 nan 0.000 0.418 223 E N -0.185 120.051 120.200 0.059 0.000 2.288 223 E HA 0.347 4.696 4.350 -0.002 0.000 0.268 223 E C -0.240 176.407 176.600 0.078 0.000 0.885 223 E CA -0.875 55.559 56.400 0.058 0.000 0.767 223 E CB 1.123 30.855 29.700 0.054 0.000 1.220 223 E HN -0.060 nan 8.360 nan 0.000 0.427 224 N N 1.511 120.250 118.700 0.064 0.000 2.470 224 N HA 0.033 4.771 4.740 -0.002 0.000 0.268 224 N C 0.625 176.184 175.510 0.081 0.000 1.136 224 N CA 0.056 53.151 53.050 0.075 0.000 0.961 224 N CB 1.503 40.018 38.487 0.046 0.000 1.067 224 N HN 0.355 nan 8.380 nan 0.000 0.468 225 V N -0.259 119.722 119.914 0.112 0.000 3.635 225 V HA 0.368 4.487 4.120 -0.002 0.000 0.266 225 V C 0.207 176.347 176.094 0.076 0.000 1.316 225 V CA 0.232 62.591 62.300 0.098 0.000 1.060 225 V CB -0.535 31.359 31.823 0.119 0.000 0.820 225 V HN 0.476 nan 8.190 nan 0.000 0.447 226 L N -2.451 118.817 121.223 0.075 0.000 2.869 226 L HA 0.826 5.164 4.340 -0.002 0.000 0.265 226 L C -1.132 175.743 176.870 0.008 0.000 1.011 226 L CA -0.812 54.047 54.840 0.031 0.000 0.913 226 L CB 1.720 43.778 42.059 -0.003 0.000 1.490 226 L HN 0.182 nan 8.230 nan 0.000 0.410 227 E N 0.401 120.612 120.200 0.018 0.000 2.331 227 E HA 0.676 5.024 4.350 -0.002 0.000 0.275 227 E C -2.072 174.559 176.600 0.052 0.000 0.895 227 E CA -0.575 55.800 56.400 -0.041 0.000 0.753 227 E CB 2.520 32.191 29.700 -0.048 0.000 1.216 227 E HN 0.778 nan 8.360 nan 0.000 0.434 228 Y N -0.112 120.018 120.300 -0.282 0.000 2.744 228 Y HA 0.561 5.110 4.550 -0.002 0.000 0.330 228 Y C -1.509 174.068 175.900 -0.539 0.000 1.263 228 Y CA -1.017 56.953 58.100 -0.218 0.000 1.065 228 Y CB 1.257 39.669 38.460 -0.080 0.000 1.306 228 Y HN 0.407 nan 8.280 nan 0.000 0.459 229 H N 1.714 120.714 119.070 -0.117 0.000 2.689 229 H HA 0.502 5.057 4.556 -0.002 0.000 0.346 229 H C -1.023 174.026 175.328 -0.466 0.000 1.037 229 H CA -0.758 55.091 56.048 -0.332 0.000 1.234 229 H CB 2.438 32.111 29.762 -0.148 0.000 1.572 229 H HN 0.576 nan 8.280 nan 0.000 0.524 230 L N 2.091 122.786 121.223 -0.881 0.000 2.453 230 L HA -0.011 4.328 4.340 -0.002 0.000 0.261 230 L C 0.377 176.735 176.870 -0.853 0.000 1.179 230 L CA -0.300 53.631 54.840 -1.516 0.000 0.813 230 L CB 0.427 40.952 42.059 -2.557 0.000 1.110 230 L HN 0.789 nan 8.230 nan 0.000 0.466 231 W N -0.282 120.826 121.300 -0.320 0.000 2.829 231 W HA -0.227 4.432 4.660 -0.002 0.000 0.293 231 W C 0.608 177.194 176.519 0.112 0.000 1.133 231 W CA 0.645 57.989 57.345 -0.002 0.000 0.572 231 W CB -2.701 26.701 29.460 -0.096 0.000 2.175 231 W HN 0.696 nan 8.180 nan 0.000 1.311 232 T N -2.957 111.774 114.554 0.296 0.000 2.923 232 T HA 0.539 4.888 4.350 -0.002 0.000 0.281 232 T C 1.123 175.981 174.700 0.264 0.000 0.995 232 T CA 0.019 62.265 62.100 0.244 0.000 0.985 232 T CB 2.825 71.799 68.868 0.176 0.000 1.114 232 T HN 0.042 nan 8.240 nan 0.000 0.548 233 K N 0.011 120.523 120.400 0.186 0.000 2.063 233 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 233 K C 2.129 178.828 176.600 0.166 0.000 1.048 233 K CA 1.579 57.962 56.287 0.160 0.000 0.928 233 K CB -0.228 32.340 32.500 0.114 0.000 0.713 233 K HN 0.558 nan 8.250 nan 0.000 0.442 234 Q N -0.213 119.690 119.800 0.172 0.000 2.167 234 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 234 Q C 1.548 177.684 176.000 0.227 0.000 0.970 234 Q CA 1.614 57.516 55.803 0.165 0.000 0.855 234 Q CB -0.356 28.470 28.738 0.147 0.000 0.911 234 Q HN 0.522 nan 8.270 nan 0.000 0.438 235 W N 0.646 121.992 121.300 0.077 0.000 2.381 235 W HA -0.184 4.474 4.660 -0.002 0.000 0.301 235 W C 1.159 177.726 176.519 0.080 0.000 1.205 235 W CA 1.669 59.053 57.345 0.065 0.000 1.285 235 W CB -0.140 29.348 29.460 0.047 0.000 1.133 235 W HN 0.113 nan 8.180 nan 0.000 0.521 236 T N 1.487 116.102 114.554 0.102 0.000 2.684 236 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 236 T C 0.410 175.143 174.700 0.055 0.000 1.036 236 T CA 1.493 63.621 62.100 0.048 0.000 1.148 236 T CB -0.615 68.355 68.868 0.170 0.000 0.863 236 T HN 0.029 nan 8.240 nan 0.000 0.436 240 Q N 1.028 120.850 119.800 0.037 0.000 2.291 240 Q HA 0.061 4.400 4.340 -0.002 0.000 0.205 240 Q C 1.838 177.817 176.000 -0.035 0.000 0.970 240 Q CA 1.480 57.270 55.803 -0.021 0.000 0.876 240 Q CB 0.076 28.794 28.738 -0.034 0.000 0.935 240 Q HN 0.532 nan 8.270 nan 0.000 0.455 241 A N 0.952 123.750 122.820 -0.035 0.000 2.307 241 A HA 0.113 4.432 4.320 -0.002 0.000 0.218 241 A C 1.085 178.635 177.584 -0.057 0.000 1.228 241 A CA 0.156 52.166 52.037 -0.044 0.000 0.857 241 A CB 0.055 19.031 19.000 -0.040 0.000 0.897 241 A HN 0.290 nan 8.150 nan 0.000 0.495 242 S N -0.433 115.234 115.700 -0.054 0.000 2.738 242 S HA 0.357 4.826 4.470 -0.002 0.000 0.284 242 S C 0.797 175.334 174.600 -0.106 0.000 1.146 242 S CA -0.039 58.108 58.200 -0.089 0.000 0.997 242 S CB 1.014 64.176 63.200 -0.065 0.000 1.081 242 S HN 0.372 nan 8.310 nan 0.000 0.553 243 K N -0.652 119.602 120.400 -0.243 0.000 2.515 243 K HA 0.082 4.400 4.320 -0.002 0.000 0.196 243 K C -0.154 176.357 176.600 -0.148 0.000 1.038 243 K CA 1.063 57.210 56.287 -0.234 0.000 0.967 243 K CB -0.594 31.727 32.500 -0.299 0.000 0.780 243 K HN 0.495 nan 8.250 nan 0.000 0.483 244 F N 2.159 122.197 119.950 0.147 0.000 2.819 244 F HA 0.215 4.741 4.527 -0.002 0.000 0.294 244 F C 0.342 176.241 175.800 0.165 0.000 1.166 244 F CA -1.265 56.820 58.000 0.142 0.000 1.374 244 F CB -0.537 38.449 39.000 -0.023 0.000 0.956 244 F HN 0.002 nan 8.300 nan 0.000 0.509 245 S N -1.027 114.805 115.700 0.220 0.000 2.596 245 S HA 0.005 4.474 4.470 -0.002 0.000 0.260 245 S C 1.483 176.063 174.600 -0.035 0.000 1.336 245 S CA -0.418 57.821 58.200 0.066 0.000 0.993 245 S CB 0.947 64.127 63.200 -0.033 0.000 0.923 245 S HN 0.511 nan 8.310 nan 0.000 0.567 246 E N 0.233 120.116 120.200 -0.528 0.000 2.153 246 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 246 E C 1.119 177.618 176.600 -0.168 0.000 0.988 246 E CA 1.297 57.351 56.400 -0.576 0.000 0.811 246 E CB -0.102 28.951 29.700 -1.077 0.000 0.746 246 E HN 0.737 nan 8.360 nan 0.000 0.466 247 D N 0.083 120.402 120.400 -0.134 0.000 2.120 247 D HA -0.082 4.556 4.640 -0.002 0.000 0.202 247 D C 1.751 178.057 176.300 0.011 0.000 0.972 247 D CA 0.920 54.888 54.000 -0.053 0.000 0.837 247 D CB 0.200 40.964 40.800 -0.059 0.000 0.989 247 D HN 0.137 nan 8.370 nan 0.000 0.469 248 K N -1.123 119.306 120.400 0.049 0.000 2.167 248 K HA -0.073 4.246 4.320 -0.002 0.000 0.203 248 K C 0.611 177.324 176.600 0.188 0.000 1.052 248 K CA 0.425 56.764 56.287 0.086 0.000 0.956 248 K CB 0.717 33.274 32.500 0.096 0.000 0.735 248 K HN 0.129 nan 8.250 nan 0.000 0.451 249 W N 1.052 122.401 121.300 0.081 0.000 1.660 249 W HA 0.235 4.893 4.660 -0.002 0.000 0.312 249 W C -2.891 173.729 176.519 0.168 0.000 0.987 249 W CA -2.560 54.873 57.345 0.146 0.000 1.268 249 W CB 0.617 30.227 29.460 0.250 0.000 1.360 249 W HN -0.113 nan 8.180 nan 0.000 0.352 250 P HA -0.245 nan 4.420 nan 0.000 0.216 250 P C 1.808 179.295 177.300 0.311 0.000 1.154 250 P CA 1.559 64.837 63.100 0.297 0.000 0.865 250 P CB 0.334 32.154 31.700 0.200 0.000 0.789 251 L N -0.448 120.968 121.223 0.322 0.000 2.017 251 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 251 L C 2.328 179.225 176.870 0.044 0.000 1.073 251 L CA 2.109 57.064 54.840 0.191 0.000 0.745 251 L CB -1.653 40.537 42.059 0.218 0.000 0.894 251 L HN -0.109 nan 8.230 nan 0.000 0.432 252 A N -0.993 121.756 122.820 -0.118 0.000 1.883 252 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 252 A C 2.304 179.831 177.584 -0.094 0.000 1.186 252 A CA 2.015 53.822 52.037 -0.382 0.000 0.624 252 A CB -1.250 17.278 19.000 -0.786 0.000 0.822 252 A HN 0.528 nan 8.150 nan 0.000 0.444 253 F N 0.830 120.766 119.950 -0.024 0.000 2.095 253 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 253 F C 2.231 178.036 175.800 0.008 0.000 1.104 253 F CA 2.229 60.231 58.000 0.004 0.000 1.232 253 F CB -0.365 38.669 39.000 0.057 0.000 0.987 253 F HN 0.470 nan 8.300 nan 0.000 0.475 254 E N 0.239 120.468 120.200 0.048 0.000 2.077 254 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 254 E C 2.198 178.746 176.600 -0.087 0.000 0.989 254 E CA 1.761 58.137 56.400 -0.040 0.000 0.800 254 E CB -0.312 29.437 29.700 0.081 0.000 0.746 254 E HN 0.552 nan 8.360 nan 0.000 0.452 255 L N 0.325 121.507 121.223 -0.068 0.000 2.023 255 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 255 L C 2.656 179.512 176.870 -0.023 0.000 1.073 255 L CA 0.808 55.619 54.840 -0.048 0.000 0.745 255 L CB -0.377 41.633 42.059 -0.081 0.000 0.900 255 L HN 0.212 nan 8.230 nan 0.000 0.435 256 L N -0.136 121.036 121.223 -0.084 0.000 2.046 256 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 256 L C 2.350 179.354 176.870 0.224 0.000 1.077 256 L CA 1.189 56.051 54.840 0.037 0.000 0.747 256 L CB -0.581 41.411 42.059 -0.112 0.000 0.896 256 L HN 0.349 nan 8.230 nan 0.000 0.432 257 N N 0.368 119.015 118.700 -0.089 0.000 2.289 257 N HA -0.199 4.539 4.740 -0.002 0.000 0.184 257 N C 0.941 176.624 175.510 0.288 0.000 1.016 257 N CA 0.963 53.983 53.050 -0.050 0.000 0.872 257 N CB -0.090 37.973 38.487 -0.706 0.000 0.973 257 N HN 0.122 nan 8.380 nan 0.000 0.433 258 N N 0.091 118.917 118.700 0.210 0.000 2.908 258 N HA 0.080 4.819 4.740 -0.002 0.000 0.316 258 N C -1.332 174.396 175.510 0.363 0.000 1.619 258 N CA -0.399 52.827 53.050 0.294 0.000 1.045 258 N CB -0.578 37.988 38.487 0.132 0.000 1.357 258 N HN 0.173 nan 8.380 nan 0.000 0.501 259 C N 0.377 119.995 119.300 0.530 0.000 2.523 259 C HA 0.393 4.852 4.460 -0.002 0.000 0.406 259 C C 1.742 176.986 174.990 0.422 0.000 1.449 259 C CA 1.735 60.983 59.018 0.384 0.000 1.588 259 C CB -1.533 26.327 27.740 0.200 0.000 2.514 259 C HN 0.877 nan 8.230 nan 0.000 0.606 260 G N 4.144 113.091 108.800 0.244 0.000 2.176 260 G HA2 0.216 4.175 3.960 -0.002 0.000 0.232 260 G HA3 0.216 4.175 3.960 -0.002 0.000 0.232 260 G C 1.168 176.149 174.900 0.135 0.000 0.986 260 G CA 0.671 45.892 45.100 0.202 0.000 0.643 260 G HN 2.726 nan 8.290 nan 0.000 0.522 261 G N -0.104 108.778 108.800 0.136 0.000 2.601 261 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.252 261 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.252 261 G C 0.671 175.551 174.900 -0.034 0.000 1.294 261 G CA 1.091 46.216 45.100 0.041 0.000 0.912 261 G HN 1.429 nan 8.290 nan 0.000 0.574 262 E N 0.140 120.274 120.200 -0.109 0.000 2.085 262 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 262 E C 1.984 178.385 176.600 -0.331 0.000 0.994 262 E CA 1.689 57.966 56.400 -0.205 0.000 0.801 262 E CB -0.233 29.379 29.700 -0.147 0.000 0.743 262 E HN 0.573 nan 8.360 nan 0.000 0.453 263 N N -0.637 117.925 118.700 -0.231 0.000 2.322 263 N HA 0.054 4.793 4.740 -0.002 0.000 0.194 263 N C -0.884 174.533 175.510 -0.155 0.000 1.126 263 N CA 0.087 53.001 53.050 -0.227 0.000 0.845 263 N CB 0.119 38.518 38.487 -0.146 0.000 0.976 263 N HN 0.231 nan 8.380 nan 0.000 0.475 264 H N 0.474 119.450 119.070 -0.158 0.000 2.592 264 H HA -0.211 4.343 4.556 -0.002 0.000 0.323 264 H C -0.522 174.854 175.328 0.081 0.000 1.117 264 H CA 0.520 56.534 56.048 -0.057 0.000 1.120 264 H CB -1.372 28.220 29.762 -0.283 0.000 1.561 264 H HN 0.590 nan 8.280 nan 0.000 0.409 265 E N -0.289 119.996 120.200 0.142 0.000 2.430 265 E HA 0.798 5.147 4.350 -0.002 0.000 0.279 265 E C -0.009 176.563 176.600 -0.046 0.000 1.003 265 E CA -0.756 55.684 56.400 0.067 0.000 0.801 265 E CB 2.769 32.448 29.700 -0.036 0.000 1.313 265 E HN 0.232 nan 8.360 nan 0.000 0.459 266 G N 0.174 108.903 108.800 -0.119 0.000 2.320 266 G HA2 0.367 4.326 3.960 -0.002 0.000 0.296 266 G HA3 0.367 4.326 3.960 -0.002 0.000 0.296 266 G C -1.808 172.947 174.900 -0.241 0.000 1.306 266 G CA -1.052 43.864 45.100 -0.306 0.000 0.836 266 G HN 0.254 nan 8.290 nan 0.000 0.517 267 F N 0.348 120.307 119.950 0.014 0.000 2.384 267 F HA 0.591 5.117 4.527 -0.002 0.000 0.338 267 F C 1.156 176.982 175.800 0.043 0.000 1.103 267 F CA -0.686 57.318 58.000 0.006 0.000 1.157 267 F CB 1.147 40.143 39.000 -0.007 0.000 1.167 267 F HN 0.188 nan 8.300 nan 0.000 0.529 268 I N 2.065 122.786 120.570 0.251 0.000 2.496 268 I HA 0.433 4.601 4.170 -0.002 0.000 0.285 268 I C 0.701 176.890 176.117 0.119 0.000 1.080 268 I CA 0.263 61.648 61.300 0.143 0.000 1.404 268 I CB 0.391 38.414 38.000 0.038 0.000 1.403 268 I HN 0.691 nan 8.210 nan 0.000 0.539 269 G N 6.327 115.182 108.800 0.092 0.000 2.605 269 G HA2 0.777 4.735 3.960 -0.002 0.000 0.296 269 G HA3 0.777 4.735 3.960 -0.002 0.000 0.296 269 G C -1.285 173.588 174.900 -0.046 0.000 1.304 269 G CA -0.670 44.448 45.100 0.029 0.000 0.941 269 G HN 0.406 nan 8.290 nan 0.000 0.475 270 L N 0.190 121.318 121.223 -0.157 0.000 2.362 270 L HA 0.522 4.860 4.340 -0.002 0.000 0.271 270 L C -0.020 176.855 176.870 0.007 0.000 1.002 270 L CA -0.793 53.898 54.840 -0.248 0.000 0.818 270 L CB 2.431 44.104 42.059 -0.644 0.000 1.298 270 L HN 0.489 nan 8.230 nan 0.000 0.420 271 Q N 1.845 121.734 119.800 0.149 0.000 2.257 271 Q HA 0.123 4.462 4.340 -0.002 0.000 0.255 271 Q C -1.011 175.009 176.000 0.033 0.000 0.920 271 Q CA -0.672 55.205 55.803 0.122 0.000 0.927 271 Q CB 1.586 30.363 28.738 0.064 0.000 1.229 271 Q HN 0.476 nan 8.270 nan 0.000 0.433 272 D N 2.666 123.002 120.400 -0.107 0.000 2.352 272 D HA -0.012 4.627 4.640 -0.002 0.000 0.245 272 D C -0.619 175.535 176.300 -0.243 0.000 1.224 272 D CA 0.301 53.934 54.000 -0.612 0.000 0.879 272 D CB 0.338 40.880 40.800 -0.430 0.000 1.057 272 D HN 0.609 nan 8.370 nan 0.000 0.491 273 H N 2.969 121.846 119.070 -0.321 0.000 2.549 273 H HA 0.270 4.825 4.556 -0.002 0.000 0.253 273 H C 1.046 176.346 175.328 -0.046 0.000 1.170 273 H CA 0.498 56.469 56.048 -0.129 0.000 0.943 273 H CB 0.128 29.819 29.762 -0.119 0.000 1.849 273 H HN 0.707 nan 8.280 nan 0.000 0.603 274 G N 1.518 110.361 108.800 0.072 0.000 2.162 274 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.260 274 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.260 274 G C -0.343 174.684 174.900 0.211 0.000 0.976 274 G CA 0.550 45.769 45.100 0.198 0.000 0.655 274 G HN 0.468 nan 8.290 nan 0.000 0.533 275 D N 0.333 120.865 120.400 0.219 0.000 2.575 275 D HA 0.464 5.103 4.640 -0.002 0.000 0.236 275 D C -0.716 175.653 176.300 0.116 0.000 1.075 275 D CA -0.627 53.457 54.000 0.140 0.000 0.860 275 D CB 1.165 42.039 40.800 0.122 0.000 1.475 275 D HN 0.001 nan 8.370 nan 0.000 0.474 276 D N 0.513 120.900 120.400 -0.022 0.000 2.417 276 D HA 0.279 4.917 4.640 -0.002 0.000 0.250 276 D C -0.330 175.844 176.300 -0.211 0.000 1.166 276 D CA 0.350 54.211 54.000 -0.231 0.000 0.881 276 D CB 1.001 41.654 40.800 -0.246 0.000 1.164 276 D HN -0.043 nan 8.370 nan 0.000 0.467 277 V N 3.933 123.619 119.914 -0.379 0.000 3.120 277 V HA 0.543 4.662 4.120 -0.002 0.000 0.303 277 V C -1.790 174.108 176.094 -0.327 0.000 1.238 277 V CA -0.781 61.410 62.300 -0.182 0.000 1.008 277 V CB 2.150 33.922 31.823 -0.085 0.000 1.064 277 V HN 0.527 nan 8.190 nan 0.000 0.434 278 W N 4.594 125.776 121.300 -0.197 0.000 2.785 278 W HA 0.667 5.326 4.660 -0.001 0.000 0.333 278 W C -1.421 175.054 176.519 -0.073 0.000 1.062 278 W CA -0.590 56.744 57.345 -0.018 0.000 1.233 278 W CB 2.207 31.701 29.460 0.058 0.000 1.413 278 W HN 0.463 nan 8.180 nan 0.000 0.489 279 F N 1.915 122.229 119.950 0.606 0.000 2.551 279 F HA 0.635 5.161 4.527 -0.002 0.000 0.316 279 F C 0.291 176.304 175.800 0.355 0.000 1.089 279 F CA -1.003 57.288 58.000 0.484 0.000 0.915 279 F CB 2.181 41.337 39.000 0.259 0.000 1.186 279 F HN 0.262 nan 8.300 nan 0.000 0.456 280 R N 0.237 120.984 120.500 0.412 0.000 2.733 280 R HA 0.511 4.850 4.340 -0.002 0.000 0.272 280 R C -1.260 175.107 176.300 0.111 0.000 1.029 280 R CA -1.058 55.175 56.100 0.222 0.000 0.888 280 R CB 0.828 31.114 30.300 -0.023 0.000 1.251 280 R HN 0.502 nan 8.270 nan 0.000 0.464 281 N N 0.309 119.059 118.700 0.084 0.000 2.714 281 N HA -0.146 4.592 4.740 -0.002 0.000 0.253 281 N C -0.901 174.652 175.510 0.071 0.000 1.024 281 N CA 1.128 54.190 53.050 0.020 0.000 0.726 281 N CB -1.063 37.373 38.487 -0.086 0.000 0.908 281 N HN 0.525 nan 8.380 nan 0.000 0.542 282 I N 0.643 121.307 120.570 0.157 0.000 2.312 282 I HA 0.259 4.427 4.170 -0.002 0.000 0.291 282 I C 0.676 176.848 176.117 0.091 0.000 1.031 282 I CA -0.156 61.237 61.300 0.155 0.000 1.293 282 I CB 0.833 38.984 38.000 0.251 0.000 1.403 282 I HN -0.075 nan 8.210 nan 0.000 0.484 283 R N 4.575 125.104 120.500 0.049 0.000 2.621 283 R HA 0.725 5.064 4.340 -0.002 0.000 0.284 283 R C -1.557 174.798 176.300 0.092 0.000 0.998 283 R CA -0.680 55.457 56.100 0.063 0.000 0.895 283 R CB 3.000 33.331 30.300 0.052 0.000 1.195 283 R HN 0.337 nan 8.270 nan 0.000 0.450 284 V N 2.620 122.572 119.914 0.063 0.000 2.577 284 V HA 0.390 4.509 4.120 -0.002 0.000 0.303 284 V C -0.618 175.454 176.094 -0.037 0.000 1.042 284 V CA -0.879 61.400 62.300 -0.035 0.000 0.872 284 V CB 1.928 33.492 31.823 -0.430 0.000 0.998 284 V HN 0.607 nan 8.190 nan 0.000 0.423 285 K N 3.686 124.009 120.400 -0.127 0.000 2.213 285 K HA 0.659 4.977 4.320 -0.002 0.000 0.270 285 K C -0.979 175.553 176.600 -0.113 0.000 1.002 285 K CA -0.480 55.593 56.287 -0.358 0.000 0.868 285 K CB 1.774 33.668 32.500 -1.010 0.000 1.093 285 K HN 0.489 nan 8.250 nan 0.000 0.454 286 V N 6.230 126.138 119.914 -0.010 0.000 2.488 286 V HA 0.196 4.314 4.120 -0.002 0.000 0.277 286 V C 0.205 176.345 176.094 0.077 0.000 1.046 286 V CA -0.477 61.902 62.300 0.133 0.000 0.986 286 V CB 0.763 32.709 31.823 0.204 0.000 0.989 286 V HN 0.683 nan 8.190 nan 0.000 0.475 287 L N 4.530 125.836 121.223 0.138 0.000 2.334 287 L HA 0.621 4.960 4.340 -0.002 0.000 0.275 287 L C -0.286 176.710 176.870 0.210 0.000 1.036 287 L CA -0.584 54.349 54.840 0.156 0.000 0.807 287 L CB 1.626 43.820 42.059 0.225 0.000 1.231 287 L HN 0.552 nan 8.230 nan 0.000 0.438 288 D N 0.000 120.529 120.400 0.215 0.000 6.856 288 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 288 D CA 0.000 54.112 54.000 0.186 0.000 0.868 288 D CB 0.000 40.862 40.800 0.104 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683