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 3lxw_1_A DATA FIRST_RESID 26 DATA SEQUENCE STRRLILVGR TGAGKSATGN SILGQRRFXX XXXXXXXTRA CTTGSRRWDK DATA SEQUENCE CHVEVVDTPD IFSSQVSKTD PGCEERGHCY LLSAPGPHAL LLVTQLGRFT DATA SEQUENCE AQDQQAVRQV RDMFGEDVLK WMVIVFTRKE DLAGGSLHDY VSNTENRALR DATA SEQUENCE ELVAECGGRV CAFDNRATGR EQEAQVEQLL GMVEGLVLEH KGAHYSNEVY DATA SEQUENCE ELAQVLRWAG PEERLRRVAE RVAARV 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.607 174.600 0.012 0.000 1.055 26 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 26 S CB 0.000 63.217 63.200 0.028 0.000 0.593 27 T N 3.082 117.642 114.554 0.010 0.000 2.971 27 T HA 0.687 5.037 4.350 0.000 0.000 0.304 27 T C -1.588 173.037 174.700 -0.124 0.000 1.038 27 T CA -0.599 61.526 62.100 0.042 0.000 1.007 27 T CB 1.715 70.662 68.868 0.133 0.000 1.055 27 T HN 0.283 nan 8.240 nan 0.000 0.451 28 R N 2.537 122.988 120.500 -0.081 0.000 2.439 28 R HA 0.463 4.803 4.340 0.000 0.000 0.310 28 R C -0.577 175.795 176.300 0.120 0.000 0.955 28 R CA -0.645 55.376 56.100 -0.132 0.000 0.853 28 R CB 1.901 32.111 30.300 -0.149 0.000 1.171 28 R HN 0.524 nan 8.270 nan 0.000 0.449 29 R N 3.369 124.077 120.500 0.347 0.000 2.265 29 R HA 0.506 4.846 4.340 0.000 0.000 0.328 29 R C -0.301 176.052 176.300 0.088 0.000 0.969 29 R CA -0.471 55.721 56.100 0.153 0.000 0.832 29 R CB 1.165 31.493 30.300 0.048 0.000 1.139 29 R HN 0.346 nan 8.270 nan 0.000 0.457 30 L N 4.531 125.779 121.223 0.041 0.000 2.334 30 L HA 0.643 4.983 4.340 0.000 0.000 0.273 30 L C -0.274 176.571 176.870 -0.042 0.000 1.013 30 L CA -0.955 53.883 54.840 -0.002 0.000 0.816 30 L CB 1.839 43.899 42.059 0.002 0.000 1.278 30 L HN 0.459 nan 8.230 nan 0.000 0.431 31 I N 2.967 123.482 120.570 -0.091 0.000 2.436 31 I HA 0.349 4.519 4.170 0.000 0.000 0.289 31 I C -0.636 175.401 176.117 -0.132 0.000 1.010 31 I CA -0.515 60.723 61.300 -0.104 0.000 1.098 31 I CB 2.043 39.969 38.000 -0.124 0.000 1.266 31 I HN 0.369 nan 8.210 nan 0.000 0.434 32 L N 7.271 128.416 121.223 -0.130 0.000 2.281 32 L HA 0.507 4.847 4.340 0.000 0.000 0.285 32 L C -0.003 176.801 176.870 -0.110 0.000 1.074 32 L CA -0.489 54.260 54.840 -0.153 0.000 0.817 32 L CB 0.903 42.845 42.059 -0.196 0.000 1.168 32 L HN 0.453 nan 8.230 nan 0.000 0.434 33 V N 0.398 120.194 119.914 -0.198 0.000 3.102 33 V HA 1.114 5.234 4.120 0.000 0.000 0.312 33 V C -0.023 175.859 176.094 -0.353 0.000 1.135 33 V CA -0.117 61.961 62.300 -0.370 0.000 1.022 33 V CB 1.624 33.050 31.823 -0.661 0.000 1.056 33 V HN 0.942 nan 8.190 nan 0.000 0.436 34 G N 1.915 110.455 108.800 -0.434 0.000 2.347 34 G HA2 0.260 4.220 3.960 0.000 0.000 0.477 34 G HA3 0.260 4.220 3.960 0.000 0.000 0.477 34 G C -0.682 174.200 174.900 -0.031 0.000 1.349 34 G CA -0.513 44.460 45.100 -0.211 0.000 1.000 34 G HN 1.602 nan 8.290 nan 0.000 0.605 35 R N -0.795 119.684 120.500 -0.035 0.000 2.774 35 R HA 0.547 4.888 4.340 0.000 0.000 0.269 35 R C 0.156 176.468 176.300 0.020 0.000 1.068 35 R CA 0.325 56.432 56.100 0.011 0.000 1.180 35 R CB -0.071 30.203 30.300 -0.043 0.000 1.077 35 R HN 0.436 nan 8.270 nan 0.000 0.513 36 T N 1.111 115.681 114.554 0.027 0.000 2.908 36 T HA 0.231 4.581 4.350 0.000 0.000 0.301 36 T C 1.220 175.922 174.700 0.004 0.000 1.019 36 T CA 1.010 63.120 62.100 0.017 0.000 1.152 36 T CB 0.660 69.535 68.868 0.013 0.000 0.966 36 T HN 0.883 nan 8.240 nan 0.000 0.540 37 G N 1.910 110.713 108.800 0.005 0.000 2.148 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 37 G C 1.030 175.930 174.900 0.001 0.000 0.981 37 G CA 0.246 45.350 45.100 0.005 0.000 0.670 37 G HN 1.069 nan 8.290 nan 0.000 0.528 38 A N -0.407 122.406 122.820 -0.012 0.000 2.015 38 A HA 0.491 4.811 4.320 0.000 0.000 0.219 38 A C 2.627 180.200 177.584 -0.018 0.000 1.163 38 A CA 2.280 54.303 52.037 -0.023 0.000 0.646 38 A CB -0.366 18.604 19.000 -0.051 0.000 0.806 38 A HN 2.512 nan 8.150 nan 0.000 0.448 39 G N -1.262 107.529 108.800 -0.014 0.000 2.143 39 G HA2 -0.189 3.772 3.960 0.000 0.000 0.175 39 G HA3 -0.189 3.772 3.960 0.000 0.000 0.175 39 G C 0.737 175.615 174.900 -0.037 0.000 1.004 39 G CA 0.522 45.617 45.100 -0.008 0.000 0.671 39 G HN 0.445 nan 8.290 nan 0.000 0.512 40 K N 0.473 120.839 120.400 -0.056 0.000 2.009 40 K HA -0.051 4.269 4.320 0.000 0.000 0.210 40 K C 2.630 179.178 176.600 -0.088 0.000 1.049 40 K CA 1.762 57.990 56.287 -0.098 0.000 0.929 40 K CB -0.262 32.176 32.500 -0.103 0.000 0.714 40 K HN 0.296 nan 8.250 nan 0.000 0.440 41 S N 0.745 116.423 115.700 -0.035 0.000 2.368 41 S HA -0.139 4.331 4.470 0.000 0.000 0.225 41 S C 2.129 176.823 174.600 0.158 0.000 1.030 41 S CA 1.240 59.472 58.200 0.053 0.000 0.999 41 S CB -0.236 63.027 63.200 0.105 0.000 0.844 41 S HN 0.446 nan 8.310 nan 0.000 0.459 42 A N 1.126 124.007 122.820 0.102 0.000 1.933 42 A HA -0.104 4.216 4.320 0.000 0.000 0.218 42 A C 2.297 179.957 177.584 0.126 0.000 1.175 42 A CA 1.996 54.104 52.037 0.118 0.000 0.628 42 A CB -1.236 17.820 19.000 0.093 0.000 0.814 42 A HN 0.482 nan 8.150 nan 0.000 0.444 43 T N -0.253 114.327 114.554 0.043 0.000 2.708 43 T HA -0.042 4.308 4.350 0.000 0.000 0.266 43 T C 1.990 176.712 174.700 0.037 0.000 1.037 43 T CA 1.451 63.514 62.100 -0.061 0.000 1.146 43 T CB -0.642 68.062 68.868 -0.274 0.000 0.865 43 T HN 0.579 nan 8.240 nan 0.000 0.435 44 G N 1.994 110.860 108.800 0.110 0.000 2.418 44 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 44 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 44 G C 1.665 176.803 174.900 0.397 0.000 1.158 44 G CA 0.670 45.956 45.100 0.310 0.000 0.771 44 G HN 0.379 nan 8.290 nan 0.000 0.545 45 N N 0.953 119.862 118.700 0.348 0.000 2.120 45 N HA -0.073 4.667 4.740 0.000 0.000 0.188 45 N C 2.566 178.182 175.510 0.177 0.000 1.024 45 N CA 1.312 54.473 53.050 0.186 0.000 0.852 45 N CB -0.446 38.129 38.487 0.146 0.000 1.003 45 N HN 0.226 nan 8.380 nan 0.000 0.424 46 S N 1.084 116.922 115.700 0.231 0.000 2.356 46 S HA -0.014 4.456 4.470 0.000 0.000 0.223 46 S C 2.105 176.896 174.600 0.318 0.000 1.032 46 S CA 0.729 59.100 58.200 0.286 0.000 1.005 46 S CB -0.257 63.219 63.200 0.460 0.000 0.867 46 S HN 0.277 nan 8.310 nan 0.000 0.449 47 I N 1.300 122.077 120.570 0.346 0.000 2.208 47 I HA -0.182 3.988 4.170 0.000 0.000 0.245 47 I C 1.854 178.140 176.117 0.282 0.000 1.097 47 I CA 1.245 62.738 61.300 0.321 0.000 1.363 47 I CB -0.355 37.786 38.000 0.235 0.000 1.051 47 I HN 0.221 nan 8.210 nan 0.000 0.413 48 L N 0.340 121.693 121.223 0.216 0.000 2.492 48 L HA 0.147 4.487 4.340 0.000 0.000 0.223 48 L C 1.469 178.403 176.870 0.107 0.000 1.132 48 L CA 0.472 55.405 54.840 0.156 0.000 0.850 48 L CB -0.603 41.502 42.059 0.078 0.000 0.966 48 L HN 0.489 nan 8.230 nan 0.000 0.454 49 G N 1.017 109.883 108.800 0.110 0.000 2.295 49 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 49 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 49 G C -0.080 174.829 174.900 0.016 0.000 1.055 49 G CA 0.241 45.375 45.100 0.058 0.000 0.922 49 G HN 0.498 nan 8.290 nan 0.000 0.503 50 Q N -1.860 117.943 119.800 0.004 0.000 2.418 50 Q HA 0.474 4.814 4.340 0.000 0.000 0.282 50 Q C 0.046 176.015 176.000 -0.051 0.000 1.044 50 Q CA -1.066 54.713 55.803 -0.039 0.000 0.813 50 Q CB 1.715 30.405 28.738 -0.081 0.000 1.428 50 Q HN 0.227 nan 8.270 nan 0.000 0.402 51 R N 1.562 122.032 120.500 -0.050 0.000 3.710 51 R HA 0.103 4.443 4.340 0.000 0.000 0.201 51 R C 0.719 176.953 176.300 -0.109 0.000 1.641 51 R CA 0.185 56.258 56.100 -0.045 0.000 1.390 51 R CB 0.074 30.364 30.300 -0.017 0.000 1.341 51 R HN 0.441 nan 8.270 nan 0.000 0.728 52 R N 1.994 122.352 120.500 -0.236 0.000 2.087 52 R HA 0.147 4.487 4.340 0.000 0.000 0.216 52 R C -0.378 175.676 176.300 -0.409 0.000 1.114 52 R CA 1.371 57.189 56.100 -0.470 0.000 1.002 52 R CB 0.126 29.879 30.300 -0.912 0.000 0.903 52 R HN 0.226 nan 8.270 nan 0.000 0.445 64 R N 0.609 121.119 120.500 0.017 0.000 2.276 64 R HA 0.844 5.184 4.340 0.000 0.000 0.196 64 R C 1.127 177.432 176.300 0.008 0.000 0.961 64 R CA 1.607 57.709 56.100 0.003 0.000 1.024 64 R CB -0.395 29.904 30.300 -0.003 0.000 0.940 64 R HN 1.974 nan 8.270 nan 0.000 0.480 65 A N -0.744 122.096 122.820 0.034 0.000 2.337 65 A HA 0.601 4.921 4.320 0.000 0.000 0.331 65 A C -0.111 177.519 177.584 0.077 0.000 1.137 65 A CA -0.580 51.499 52.037 0.071 0.000 0.807 65 A CB 0.860 19.920 19.000 0.100 0.000 1.250 65 A HN 0.418 nan 8.150 nan 0.000 0.468 66 C N 1.758 121.116 119.300 0.098 0.000 2.657 66 C HA 0.525 4.985 4.460 0.000 0.000 0.420 66 C C 1.344 176.367 174.990 0.054 0.000 1.323 66 C CA 0.569 59.605 59.018 0.030 0.000 1.894 66 C CB -0.873 26.841 27.740 -0.043 0.000 2.681 66 C HN 0.958 nan 8.230 nan 0.000 0.613 67 T N 0.254 114.836 114.554 0.046 0.000 2.858 67 T HA 0.751 5.101 4.350 0.000 0.000 0.285 67 T C -0.603 174.197 174.700 0.167 0.000 1.052 67 T CA -0.610 61.572 62.100 0.136 0.000 1.009 67 T CB 1.890 70.911 68.868 0.255 0.000 1.241 67 T HN 0.660 nan 8.240 nan 0.000 0.542 68 T N -1.323 113.387 114.554 0.260 0.000 2.883 68 T HA 0.760 5.110 4.350 0.000 0.000 0.301 68 T C -0.676 174.193 174.700 0.281 0.000 1.158 68 T CA -0.122 62.136 62.100 0.262 0.000 1.007 68 T CB 1.328 70.256 68.868 0.100 0.000 1.186 68 T HN 1.280 nan 8.240 nan 0.000 0.499 69 G N 1.041 110.005 108.800 0.274 0.000 2.690 69 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 69 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 69 G C -1.144 173.818 174.900 0.104 0.000 1.403 69 G CA -0.341 44.806 45.100 0.078 0.000 0.864 69 G HN 1.131 nan 8.290 nan 0.000 0.480 70 S N -0.710 115.026 115.700 0.059 0.000 2.588 70 S HA 0.832 5.302 4.470 0.000 0.000 0.275 70 S C -0.965 173.690 174.600 0.093 0.000 1.130 70 S CA -0.922 57.331 58.200 0.089 0.000 0.855 70 S CB 2.608 65.854 63.200 0.078 0.000 1.116 70 S HN 0.906 nan 8.310 nan 0.000 0.472 71 R N 0.070 120.655 120.500 0.142 0.000 2.533 71 R HA 0.662 5.002 4.340 0.000 0.000 0.288 71 R C -0.680 175.743 176.300 0.205 0.000 1.039 71 R CA -0.412 55.781 56.100 0.155 0.000 0.909 71 R CB 1.555 31.967 30.300 0.188 0.000 1.195 71 R HN 0.932 nan 8.270 nan 0.000 0.438 72 R N 4.500 125.105 120.500 0.175 0.000 2.308 72 R HA 0.076 4.416 4.340 0.000 0.000 0.325 72 R C -1.002 175.376 176.300 0.130 0.000 1.161 72 R CA -0.333 55.868 56.100 0.169 0.000 1.022 72 R CB 0.128 30.528 30.300 0.166 0.000 1.091 72 R HN 0.570 nan 8.270 nan 0.000 0.497 73 W N 2.778 124.067 121.300 -0.019 0.000 2.342 73 W HA 0.405 5.065 4.660 0.000 0.000 0.310 73 W C 0.679 177.166 176.519 -0.053 0.000 1.128 73 W CA 0.769 58.100 57.345 -0.023 0.000 1.322 73 W CB -0.087 29.367 29.460 -0.010 0.000 1.251 73 W HN 1.156 nan 8.180 nan 0.000 0.439 74 D N 1.935 122.426 120.400 0.151 0.000 4.372 74 D HA -0.421 4.219 4.640 0.000 0.000 0.169 74 D C 1.034 177.350 176.300 0.026 0.000 0.680 74 D CA 3.108 57.171 54.000 0.105 0.000 1.152 74 D CB -1.139 39.781 40.800 0.199 0.000 0.585 74 D HN 0.694 nan 8.370 nan 0.000 0.493 75 K N -1.381 119.019 120.400 0.001 0.000 2.483 75 K HA 0.612 4.932 4.320 0.000 0.000 0.206 75 K C 0.951 177.429 176.600 -0.202 0.000 1.086 75 K CA 1.131 57.363 56.287 -0.093 0.000 1.052 75 K CB -0.166 32.305 32.500 -0.048 0.000 0.904 75 K HN 1.663 nan 8.250 nan 0.000 0.557 76 C N 1.771 120.992 119.300 -0.132 0.000 2.319 76 C HA 0.678 5.138 4.460 0.000 0.000 0.335 76 C C -0.355 174.542 174.990 -0.155 0.000 1.274 76 C CA -0.571 58.360 59.018 -0.145 0.000 1.806 76 C CB -0.850 26.858 27.740 -0.055 0.000 2.329 76 C HN 0.689 nan 8.230 nan 0.000 0.524 77 H N 3.703 122.806 119.070 0.055 0.000 2.690 77 H HA 0.389 4.945 4.556 0.000 0.000 0.289 77 H C -0.126 175.235 175.328 0.054 0.000 1.089 77 H CA -0.406 55.679 56.048 0.062 0.000 1.299 77 H CB 0.796 30.586 29.762 0.046 0.000 1.405 77 H HN 0.511 nan 8.280 nan 0.000 0.463 78 V N 4.709 124.733 119.914 0.182 0.000 2.385 78 V HA 0.085 4.205 4.120 0.000 0.000 0.269 78 V C 0.227 176.404 176.094 0.138 0.000 1.043 78 V CA -0.373 62.005 62.300 0.131 0.000 0.906 78 V CB 0.576 32.478 31.823 0.133 0.000 0.995 78 V HN 0.822 nan 8.190 nan 0.000 0.467 79 E N 3.990 124.257 120.200 0.113 0.000 2.158 79 E HA 0.576 4.926 4.350 0.000 0.000 0.271 79 E C -1.262 175.398 176.600 0.100 0.000 0.911 79 E CA -0.626 55.836 56.400 0.103 0.000 0.767 79 E CB 2.455 32.200 29.700 0.075 0.000 1.120 79 E HN 0.444 nan 8.360 nan 0.000 0.405 80 V N 3.378 123.376 119.914 0.140 0.000 2.448 80 V HA 0.242 4.362 4.120 0.000 0.000 0.295 80 V C -0.168 176.001 176.094 0.125 0.000 1.025 80 V CA -0.912 61.470 62.300 0.138 0.000 0.859 80 V CB 1.687 33.647 31.823 0.228 0.000 0.988 80 V HN 0.433 nan 8.190 nan 0.000 0.431 81 V N 3.639 123.555 119.914 0.004 0.000 2.370 81 V HA 0.363 4.483 4.120 0.000 0.000 0.279 81 V C -0.200 175.770 176.094 -0.207 0.000 1.029 81 V CA -0.330 61.937 62.300 -0.056 0.000 0.870 81 V CB 1.606 33.407 31.823 -0.037 0.000 0.984 81 V HN 0.927 nan 8.190 nan 0.000 0.451 82 D N 3.433 123.592 120.400 -0.402 0.000 2.175 82 D HA 0.560 5.200 4.640 0.000 0.000 0.248 82 D C 0.081 176.243 176.300 -0.229 0.000 1.047 82 D CA -0.029 53.639 54.000 -0.553 0.000 0.883 82 D CB 1.773 41.817 40.800 -1.260 0.000 1.180 82 D HN 0.691 nan 8.370 nan 0.000 0.438 83 T N 0.960 115.440 114.554 -0.122 0.000 2.888 83 T HA 0.738 5.088 4.350 0.000 0.000 0.284 83 T C -2.388 172.301 174.700 -0.020 0.000 1.017 83 T CA -1.477 60.615 62.100 -0.012 0.000 1.022 83 T CB 1.938 70.911 68.868 0.175 0.000 1.013 83 T HN 0.204 nan 8.240 nan 0.000 0.465 84 P HA 0.357 nan 4.420 nan 0.000 0.338 84 P C -0.453 176.806 177.300 -0.069 0.000 1.308 84 P CA -0.353 62.721 63.100 -0.043 0.000 0.753 84 P CB 0.465 32.139 31.700 -0.043 0.000 1.579 85 D N -0.340 120.022 120.400 -0.064 0.000 2.745 85 D HA 0.061 4.701 4.640 0.000 0.000 0.229 85 D C 0.843 177.055 176.300 -0.147 0.000 1.088 85 D CA 0.098 54.059 54.000 -0.065 0.000 1.054 85 D CB -1.504 39.273 40.800 -0.037 0.000 1.132 85 D HN 0.235 nan 8.370 nan 0.000 0.464 86 I N -3.098 117.282 120.570 -0.316 0.000 3.976 86 I HA 0.293 4.463 4.170 0.000 0.000 0.337 86 I C -0.078 175.640 176.117 -0.665 0.000 1.359 86 I CA -0.293 60.694 61.300 -0.522 0.000 1.098 86 I CB 0.056 37.669 38.000 -0.644 0.000 1.027 86 I HN -0.137 nan 8.210 nan 0.000 0.394 87 F N 1.605 121.544 119.950 -0.018 0.000 2.850 87 F HA 0.397 4.924 4.527 0.000 0.000 0.329 87 F C 1.047 176.832 175.800 -0.025 0.000 1.182 87 F CA -0.819 57.171 58.000 -0.017 0.000 1.270 87 F CB -0.007 38.985 39.000 -0.014 0.000 0.979 87 F HN 0.111 nan 8.300 nan 0.000 0.506 88 S N -1.185 114.557 115.700 0.069 0.000 2.747 88 S HA 0.368 4.838 4.470 0.000 0.000 0.300 88 S C 1.167 175.779 174.600 0.020 0.000 1.121 88 S CA -0.304 57.918 58.200 0.037 0.000 0.995 88 S CB 1.489 64.696 63.200 0.010 0.000 1.113 88 S HN 0.020 nan 8.310 nan 0.000 0.547 89 S N 0.479 116.186 115.700 0.010 0.000 2.555 89 S HA 0.027 4.497 4.470 0.000 0.000 0.230 89 S C 0.866 175.463 174.600 -0.005 0.000 0.978 89 S CA 0.639 58.842 58.200 0.004 0.000 0.934 89 S CB -0.349 62.852 63.200 0.002 0.000 0.766 89 S HN 0.681 nan 8.310 nan 0.000 0.533 90 Q N 0.108 119.901 119.800 -0.011 0.000 2.188 90 Q HA 0.337 4.677 4.340 0.000 0.000 0.212 90 Q C 1.503 177.484 176.000 -0.031 0.000 0.846 90 Q CA -0.091 55.701 55.803 -0.019 0.000 0.989 90 Q CB 0.180 28.908 28.738 -0.017 0.000 1.114 90 Q HN 0.311 nan 8.270 nan 0.000 0.488 91 V N -0.516 119.375 119.914 -0.038 0.000 2.407 91 V HA -0.261 3.859 4.120 0.000 0.000 0.248 91 V C 1.963 178.025 176.094 -0.054 0.000 1.055 91 V CA 2.295 64.557 62.300 -0.063 0.000 1.049 91 V CB -0.073 31.697 31.823 -0.087 0.000 0.662 91 V HN 0.513 nan 8.190 nan 0.000 0.455 92 S N -0.415 115.262 115.700 -0.039 0.000 2.400 92 S HA -0.209 4.261 4.470 0.000 0.000 0.232 92 S C 2.083 176.663 174.600 -0.033 0.000 1.025 92 S CA 2.315 60.494 58.200 -0.034 0.000 0.993 92 S CB -0.321 62.864 63.200 -0.025 0.000 0.808 92 S HN 0.822 nan 8.310 nan 0.000 0.478 93 K N -0.574 119.808 120.400 -0.030 0.000 2.242 93 K HA 0.310 4.630 4.320 0.000 0.000 0.200 93 K C 2.109 178.691 176.600 -0.031 0.000 1.050 93 K CA 1.384 57.655 56.287 -0.027 0.000 0.981 93 K CB -1.847 30.640 32.500 -0.021 0.000 0.795 93 K HN 0.594 nan 8.250 nan 0.000 0.477 94 T N -0.228 114.304 114.554 -0.037 0.000 2.976 94 T HA 0.090 4.440 4.350 0.000 0.000 0.257 94 T C 1.065 175.737 174.700 -0.047 0.000 1.051 94 T CA 1.315 63.391 62.100 -0.040 0.000 1.141 94 T CB 0.110 68.952 68.868 -0.044 0.000 0.881 94 T HN 0.320 nan 8.240 nan 0.000 0.461 95 D N 1.692 122.058 120.400 -0.056 0.000 2.795 95 D HA 0.314 4.954 4.640 0.000 0.000 0.335 95 D C -2.854 173.413 176.300 -0.054 0.000 1.262 95 D CA -2.311 51.654 54.000 -0.060 0.000 0.885 95 D CB 0.964 41.715 40.800 -0.081 0.000 1.047 95 D HN 0.157 nan 8.370 nan 0.000 0.500 96 P HA 0.352 nan 4.420 nan 0.000 0.279 96 P C 1.016 178.291 177.300 -0.042 0.000 1.239 96 P CA 0.106 63.181 63.100 -0.041 0.000 0.789 96 P CB 1.496 33.175 31.700 -0.034 0.000 0.933 97 G N 1.957 110.730 108.800 -0.044 0.000 2.195 97 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 97 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 97 G C 0.536 175.404 174.900 -0.054 0.000 0.984 97 G CA -0.100 44.972 45.100 -0.046 0.000 0.633 97 G HN 0.648 nan 8.290 nan 0.000 0.525 98 C N -1.418 117.848 119.300 -0.057 0.000 4.358 98 C HA -0.119 4.341 4.460 0.000 0.000 0.287 98 C C 2.418 177.377 174.990 -0.053 0.000 1.414 98 C CA 2.267 61.247 59.018 -0.064 0.000 1.949 98 C CB -2.465 25.229 27.740 -0.076 0.000 1.274 98 C HN 1.819 nan 8.230 nan 0.000 0.793 99 E N 0.258 120.430 120.200 -0.046 0.000 2.085 99 E HA -0.254 4.096 4.350 0.000 0.000 0.194 99 E C 1.678 178.272 176.600 -0.010 0.000 0.994 99 E CA 1.973 58.351 56.400 -0.037 0.000 0.801 99 E CB -0.305 29.365 29.700 -0.049 0.000 0.743 99 E HN 0.780 nan 8.360 nan 0.000 0.453 100 E N -0.089 120.099 120.200 -0.019 0.000 2.072 100 E HA -0.012 4.338 4.350 0.000 0.000 0.190 100 E C 2.236 178.842 176.600 0.010 0.000 0.982 100 E CA 1.028 57.433 56.400 0.009 0.000 0.803 100 E CB -0.136 29.546 29.700 -0.029 0.000 0.755 100 E HN 0.512 nan 8.360 nan 0.000 0.453 101 R N -0.801 119.674 120.500 -0.042 0.000 2.096 101 R HA -0.061 4.279 4.340 0.000 0.000 0.235 101 R C 2.338 178.682 176.300 0.074 0.000 1.127 101 R CA 1.191 57.266 56.100 -0.043 0.000 0.968 101 R CB -0.501 29.746 30.300 -0.088 0.000 0.861 101 R HN 0.263 nan 8.270 nan 0.000 0.440 102 G N -0.516 108.317 108.800 0.054 0.000 2.422 102 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 102 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 102 G C 1.188 176.185 174.900 0.162 0.000 1.146 102 G CA 0.724 45.868 45.100 0.074 0.000 0.769 102 G HN 0.432 nan 8.290 nan 0.000 0.547 103 H N -0.717 118.369 119.070 0.026 0.000 2.389 103 H HA -0.127 4.429 4.556 0.000 0.000 0.299 103 H C 2.619 177.980 175.328 0.056 0.000 1.081 103 H CA 1.117 57.184 56.048 0.032 0.000 1.345 103 H CB 0.022 29.790 29.762 0.010 0.000 1.393 103 H HN 0.374 nan 8.280 nan 0.000 0.520 104 C N 0.787 120.118 119.300 0.050 0.000 2.413 104 C HA -0.220 4.240 4.460 0.000 0.000 0.276 104 C C 2.475 177.482 174.990 0.028 0.000 1.236 104 C CA 1.196 60.210 59.018 -0.008 0.000 1.735 104 C CB -1.546 26.193 27.740 -0.001 0.000 2.031 104 C HN 0.614 nan 8.230 nan 0.000 0.474 105 Y N 0.963 121.261 120.300 -0.003 0.000 2.128 105 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 105 Y C 2.479 178.430 175.900 0.085 0.000 1.154 105 Y CA 2.037 60.113 58.100 -0.039 0.000 1.149 105 Y CB -0.373 37.917 38.460 -0.284 0.000 0.976 105 Y HN 0.282 nan 8.280 nan 0.000 0.505 106 L N -0.701 120.639 121.223 0.195 0.000 2.083 106 L HA -0.242 4.098 4.340 0.000 0.000 0.209 106 L C 2.142 179.056 176.870 0.073 0.000 1.083 106 L CA 1.181 56.102 54.840 0.134 0.000 0.752 106 L CB -0.697 41.445 42.059 0.138 0.000 0.899 106 L HN 0.314 nan 8.230 nan 0.000 0.433 107 L N -0.411 120.806 121.223 -0.009 0.000 2.275 107 L HA -0.122 4.218 4.340 0.000 0.000 0.215 107 L C 2.329 179.199 176.870 0.000 0.000 1.119 107 L CA 1.307 56.111 54.840 -0.060 0.000 0.790 107 L CB -0.288 41.661 42.059 -0.183 0.000 0.919 107 L HN 0.377 nan 8.230 nan 0.000 0.443 108 S N -1.425 114.315 115.700 0.067 0.000 2.559 108 S HA 0.335 4.805 4.470 0.000 0.000 0.226 108 S C 0.848 175.457 174.600 0.014 0.000 1.000 108 S CA -0.190 58.038 58.200 0.047 0.000 0.948 108 S CB 0.171 63.422 63.200 0.084 0.000 0.870 108 S HN 0.144 nan 8.310 nan 0.000 0.497 109 A N 3.046 125.944 122.820 0.130 0.000 2.483 109 A HA 0.490 4.810 4.320 0.000 0.000 0.238 109 A C -1.155 176.341 177.584 -0.147 0.000 1.070 109 A CA -1.040 51.041 52.037 0.073 0.000 0.770 109 A CB -0.148 18.952 19.000 0.167 0.000 1.008 109 A HN 0.347 nan 8.150 nan 0.000 0.497 110 P HA 0.235 nan 4.420 nan 0.000 0.242 110 P C 0.411 177.287 177.300 -0.707 0.000 1.197 110 P CA 1.222 64.130 63.100 -0.320 0.000 0.765 110 P CB -0.005 31.524 31.700 -0.284 0.000 0.936 111 G N -0.337 107.869 108.800 -0.989 0.000 2.329 111 G HA2 0.167 4.127 3.960 0.000 0.000 0.308 111 G HA3 0.167 4.127 3.960 0.000 0.000 0.308 111 G C -3.591 170.852 174.900 -0.762 0.000 1.587 111 G CA -0.956 43.398 45.100 -1.245 0.000 0.978 111 G HN -0.294 nan 8.290 nan 0.000 0.685 112 P HA 0.306 nan 4.420 nan 0.000 0.278 112 P C 0.024 177.144 177.300 -0.300 0.000 1.238 112 P CA -0.011 62.893 63.100 -0.327 0.000 0.794 112 P CB 1.126 32.668 31.700 -0.263 0.000 0.955 113 H N 0.879 119.943 119.070 -0.010 0.000 2.482 113 H HA 0.331 4.887 4.556 0.000 0.000 0.286 113 H C 0.644 176.096 175.328 0.207 0.000 1.017 113 H CA 1.030 57.161 56.048 0.139 0.000 1.322 113 H CB 0.359 30.184 29.762 0.106 0.000 1.426 113 H HN 0.539 nan 8.280 nan 0.000 0.546 114 A N 0.257 123.178 122.820 0.168 0.000 2.574 114 A HA 0.509 4.829 4.320 0.000 0.000 0.297 114 A C -1.731 175.823 177.584 -0.049 0.000 1.062 114 A CA -0.692 51.405 52.037 0.100 0.000 0.686 114 A CB 1.098 20.147 19.000 0.081 0.000 1.285 114 A HN 0.062 nan 8.150 nan 0.000 0.403 115 L N 1.529 122.687 121.223 -0.108 0.000 2.282 115 L HA 0.519 4.859 4.340 0.000 0.000 0.288 115 L C -0.538 176.238 176.870 -0.158 0.000 1.033 115 L CA 0.084 54.798 54.840 -0.209 0.000 0.807 115 L CB 1.334 43.188 42.059 -0.342 0.000 1.209 115 L HN 0.607 nan 8.230 nan 0.000 0.423 116 L N 5.247 126.369 121.223 -0.168 0.000 2.264 116 L HA 0.383 4.724 4.340 0.000 0.000 0.287 116 L C -0.435 176.314 176.870 -0.202 0.000 1.039 116 L CA -0.595 54.145 54.840 -0.166 0.000 0.829 116 L CB 1.116 43.075 42.059 -0.167 0.000 1.211 116 L HN 0.419 nan 8.230 nan 0.000 0.427 117 L N 5.402 126.505 121.223 -0.199 0.000 2.295 117 L HA 0.327 4.668 4.340 0.000 0.000 0.288 117 L C -0.196 176.540 176.870 -0.223 0.000 1.079 117 L CA -0.064 54.647 54.840 -0.215 0.000 0.830 117 L CB 0.950 42.898 42.059 -0.184 0.000 1.200 117 L HN 0.261 nan 8.230 nan 0.000 0.438 118 V N 4.236 124.024 119.914 -0.211 0.000 2.498 118 V HA 0.543 4.663 4.120 0.000 0.000 0.279 118 V C 0.447 176.438 176.094 -0.171 0.000 1.048 118 V CA -0.241 61.938 62.300 -0.201 0.000 0.967 118 V CB 1.145 32.866 31.823 -0.170 0.000 0.988 118 V HN 0.846 nan 8.190 nan 0.000 0.473 119 T N 3.586 118.025 114.554 -0.192 0.000 2.894 119 T HA 0.339 4.689 4.350 0.000 0.000 0.309 119 T C -1.091 173.602 174.700 -0.012 0.000 1.208 119 T CA -0.683 61.354 62.100 -0.105 0.000 1.016 119 T CB 1.897 70.710 68.868 -0.091 0.000 1.192 119 T HN 0.658 nan 8.240 nan 0.000 0.491 120 Q N 2.671 122.517 119.800 0.078 0.000 2.279 120 Q HA 0.302 4.642 4.340 0.000 0.000 0.256 120 Q C -0.192 175.961 176.000 0.255 0.000 0.937 120 Q CA -0.528 55.355 55.803 0.134 0.000 0.933 120 Q CB 1.665 30.456 28.738 0.089 0.000 1.189 120 Q HN 0.660 nan 8.270 nan 0.000 0.417 121 L N 2.009 123.394 121.223 0.271 0.000 2.559 121 L HA 0.048 4.388 4.340 0.000 0.000 0.274 121 L C 1.134 178.099 176.870 0.160 0.000 1.205 121 L CA 1.815 56.782 54.840 0.211 0.000 0.907 121 L CB 0.047 42.066 42.059 -0.066 0.000 1.153 121 L HN 0.989 nan 8.230 nan 0.000 0.490 122 G N 3.699 112.667 108.800 0.281 0.000 2.176 122 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 122 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 122 G C 0.410 175.440 174.900 0.216 0.000 0.979 122 G CA 0.369 45.625 45.100 0.260 0.000 0.641 122 G HN 0.594 nan 8.290 nan 0.000 0.530 123 R N -0.730 119.909 120.500 0.233 0.000 2.638 123 R HA 0.403 4.744 4.340 0.000 0.000 0.269 123 R C -0.602 175.816 176.300 0.197 0.000 1.393 123 R CA -0.556 55.646 56.100 0.170 0.000 1.531 123 R CB -0.046 30.315 30.300 0.103 0.000 1.327 123 R HN 0.211 nan 8.270 nan 0.000 0.709 124 F N 2.021 122.043 119.950 0.120 0.000 2.434 124 F HA 0.311 4.838 4.527 0.000 0.000 0.358 124 F C 0.565 176.399 175.800 0.056 0.000 1.136 124 F CA 0.016 58.068 58.000 0.086 0.000 1.157 124 F CB 0.449 39.518 39.000 0.116 0.000 1.167 124 F HN 0.243 nan 8.300 nan 0.000 0.539 125 T N 1.834 116.185 114.554 -0.338 0.000 2.905 125 T HA 0.631 4.981 4.350 0.000 0.000 0.283 125 T C 1.112 175.643 174.700 -0.281 0.000 1.031 125 T CA -0.334 61.650 62.100 -0.195 0.000 1.002 125 T CB 1.328 70.130 68.868 -0.110 0.000 1.200 125 T HN 0.492 nan 8.240 nan 0.000 0.560 126 A N -0.137 122.602 122.820 -0.135 0.000 1.978 126 A HA -0.106 4.214 4.320 0.000 0.000 0.220 126 A C 2.305 179.810 177.584 -0.131 0.000 1.170 126 A CA 1.614 53.588 52.037 -0.105 0.000 0.636 126 A CB -1.106 17.867 19.000 -0.046 0.000 0.810 126 A HN 0.871 nan 8.150 nan 0.000 0.448 127 Q N -0.309 119.408 119.800 -0.139 0.000 2.123 127 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 127 Q C 1.359 177.254 176.000 -0.176 0.000 0.966 127 Q CA 1.279 57.011 55.803 -0.118 0.000 0.845 127 Q CB -0.222 28.466 28.738 -0.083 0.000 0.907 127 Q HN 0.670 nan 8.270 nan 0.000 0.439 128 D N 1.033 121.236 120.400 -0.329 0.000 2.104 128 D HA -0.187 4.453 4.640 0.000 0.000 0.194 128 D C 1.907 177.982 176.300 -0.376 0.000 0.994 128 D CA 1.228 54.950 54.000 -0.465 0.000 0.830 128 D CB -0.033 40.158 40.800 -1.016 0.000 0.959 128 D HN 0.369 nan 8.370 nan 0.000 0.452 129 Q N 0.136 119.704 119.800 -0.386 0.000 2.124 129 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 129 Q C 2.578 178.547 176.000 -0.052 0.000 0.977 129 Q CA 1.763 57.487 55.803 -0.132 0.000 0.850 129 Q CB -0.347 28.355 28.738 -0.061 0.000 0.901 129 Q HN 0.391 nan 8.270 nan 0.000 0.429 130 Q N 0.497 120.260 119.800 -0.062 0.000 2.224 130 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 130 Q C 2.052 178.061 176.000 0.015 0.000 0.970 130 Q CA 1.412 57.208 55.803 -0.013 0.000 0.865 130 Q CB -0.645 28.085 28.738 -0.012 0.000 0.922 130 Q HN 0.520 nan 8.270 nan 0.000 0.445 131 A N -0.055 122.756 122.820 -0.015 0.000 1.897 131 A HA 0.073 4.393 4.320 0.000 0.000 0.215 131 A C 2.532 180.085 177.584 -0.051 0.000 1.181 131 A CA 1.462 53.504 52.037 0.008 0.000 0.620 131 A CB -0.374 18.595 19.000 -0.052 0.000 0.821 131 A HN 0.505 nan 8.150 nan 0.000 0.443 132 V N 0.111 119.993 119.914 -0.052 0.000 2.407 132 V HA -0.272 3.848 4.120 0.000 0.000 0.248 132 V C 3.310 179.414 176.094 0.016 0.000 1.055 132 V CA 2.514 64.796 62.300 -0.029 0.000 1.049 132 V CB -1.350 30.492 31.823 0.031 0.000 0.662 132 V HN 0.725 nan 8.190 nan 0.000 0.455 133 R N -0.737 119.785 120.500 0.037 0.000 2.115 133 R HA -0.143 4.197 4.340 0.000 0.000 0.226 133 R C 2.019 178.369 176.300 0.085 0.000 1.100 133 R CA 1.378 57.512 56.100 0.056 0.000 0.980 133 R CB -0.876 29.452 30.300 0.046 0.000 0.875 133 R HN 0.558 nan 8.270 nan 0.000 0.445 134 Q N 0.373 120.244 119.800 0.118 0.000 2.079 134 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 134 Q C 2.347 178.502 176.000 0.258 0.000 0.974 134 Q CA 1.575 57.495 55.803 0.195 0.000 0.840 134 Q CB -0.593 28.324 28.738 0.298 0.000 0.898 134 Q HN 0.441 nan 8.270 nan 0.000 0.430 135 V N 1.335 121.376 119.914 0.213 0.000 2.287 135 V HA -0.288 3.832 4.120 0.000 0.000 0.248 135 V C 2.423 178.671 176.094 0.257 0.000 1.053 135 V CA 1.978 64.415 62.300 0.229 0.000 1.027 135 V CB -0.501 31.296 31.823 -0.042 0.000 0.646 135 V HN 0.340 nan 8.190 nan 0.000 0.447 136 R N -0.280 120.307 120.500 0.146 0.000 2.081 136 R HA -0.195 4.145 4.340 0.000 0.000 0.235 136 R C 2.138 178.521 176.300 0.137 0.000 1.131 136 R CA 1.833 58.013 56.100 0.134 0.000 0.960 136 R CB -0.536 29.818 30.300 0.089 0.000 0.856 136 R HN 0.473 nan 8.270 nan 0.000 0.436 137 D N 0.450 120.916 120.400 0.111 0.000 2.117 137 D HA -0.161 4.479 4.640 0.000 0.000 0.197 137 D C 1.795 178.130 176.300 0.059 0.000 0.987 137 D CA 1.111 55.157 54.000 0.077 0.000 0.829 137 D CB 0.031 40.867 40.800 0.059 0.000 0.961 137 D HN 0.104 nan 8.370 nan 0.000 0.460 138 M N -1.453 118.177 119.600 0.050 0.000 2.193 138 M HA -0.089 4.391 4.480 0.000 0.000 0.265 138 M C 1.079 177.269 176.300 -0.184 0.000 1.071 138 M CA 1.349 56.582 55.300 -0.111 0.000 1.140 138 M CB 0.067 32.541 32.600 -0.210 0.000 1.369 138 M HN -0.049 nan 8.290 nan 0.000 0.423 139 F N 0.117 120.170 119.950 0.172 0.000 2.500 139 F HA 0.442 4.969 4.527 0.000 0.000 0.285 139 F C 1.255 177.215 175.800 0.266 0.000 1.088 139 F CA 0.746 58.881 58.000 0.225 0.000 1.432 139 F CB 0.125 39.146 39.000 0.035 0.000 1.131 139 F HN 0.288 nan 8.300 nan 0.000 0.582 140 G N 0.358 109.356 108.800 0.330 0.000 2.484 140 G HA2 -0.098 3.862 3.960 0.000 0.000 0.685 140 G HA3 -0.098 3.862 3.960 0.000 0.000 0.685 140 G C 0.101 175.128 174.900 0.211 0.000 1.294 140 G CA -0.685 44.574 45.100 0.265 0.000 0.879 140 G HN -0.093 nan 8.290 nan 0.000 0.646 141 E N 0.001 120.302 120.200 0.169 0.000 2.153 141 E HA -0.098 4.252 4.350 0.000 0.000 0.194 141 E C 1.702 178.395 176.600 0.155 0.000 0.988 141 E CA 1.417 57.898 56.400 0.134 0.000 0.811 141 E CB -0.023 29.743 29.700 0.111 0.000 0.746 141 E HN 0.570 nan 8.360 nan 0.000 0.466 142 D N 0.402 120.945 120.400 0.238 0.000 2.378 142 D HA -0.075 4.565 4.640 0.000 0.000 0.222 142 D C 1.772 178.278 176.300 0.343 0.000 0.980 142 D CA 0.149 54.349 54.000 0.333 0.000 0.907 142 D CB 0.096 41.169 40.800 0.455 0.000 0.899 142 D HN -0.011 nan 8.370 nan 0.000 0.527 143 V N 0.703 120.648 119.914 0.052 0.000 2.759 143 V HA -0.159 3.961 4.120 0.000 0.000 0.256 143 V C 2.193 178.251 176.094 -0.059 0.000 1.080 143 V CA 0.858 62.963 62.300 -0.325 0.000 1.101 143 V CB -0.212 31.230 31.823 -0.635 0.000 0.698 143 V HN 0.215 nan 8.190 nan 0.000 0.477 144 L N -0.644 120.592 121.223 0.021 0.000 2.265 144 L HA -0.160 4.180 4.340 0.000 0.000 0.215 144 L C 2.316 179.213 176.870 0.045 0.000 1.117 144 L CA 1.397 56.247 54.840 0.018 0.000 0.782 144 L CB -0.645 41.425 42.059 0.019 0.000 0.914 144 L HN 0.269 nan 8.230 nan 0.000 0.441 145 K N -0.851 119.612 120.400 0.104 0.000 2.504 145 K HA -0.105 4.215 4.320 0.000 0.000 0.195 145 K C 1.178 177.741 176.600 -0.061 0.000 1.036 145 K CA 0.738 57.028 56.287 0.005 0.000 0.984 145 K CB 0.068 32.541 32.500 -0.045 0.000 0.788 145 K HN 0.392 nan 8.250 nan 0.000 0.488 146 W N 0.430 121.722 121.300 -0.013 0.000 2.818 146 W HA 0.290 4.950 4.660 0.000 0.000 0.403 146 W C -0.165 176.296 176.519 -0.098 0.000 0.991 146 W CA -0.607 56.716 57.345 -0.037 0.000 1.925 146 W CB 0.306 29.670 29.460 -0.159 0.000 1.166 146 W HN -0.006 nan 8.180 nan 0.000 0.605 147 M N 1.583 121.215 119.600 0.053 0.000 2.268 147 M HA 0.432 4.912 4.480 0.000 0.000 0.344 147 M C -1.154 175.126 176.300 -0.033 0.000 1.106 147 M CA -0.024 55.259 55.300 -0.028 0.000 1.010 147 M CB 1.450 34.008 32.600 -0.070 0.000 1.649 147 M HN -0.363 nan 8.290 nan 0.000 0.443 148 V N 6.542 126.427 119.914 -0.048 0.000 2.459 148 V HA 0.441 4.562 4.120 0.000 0.000 0.295 148 V C -0.114 175.931 176.094 -0.081 0.000 1.029 148 V CA -0.702 61.572 62.300 -0.044 0.000 0.874 148 V CB 1.739 33.546 31.823 -0.026 0.000 0.985 148 V HN 0.783 nan 8.190 nan 0.000 0.438 149 I N 4.916 125.441 120.570 -0.074 0.000 2.371 149 I HA 0.344 4.514 4.170 0.000 0.000 0.290 149 I C -0.402 175.625 176.117 -0.150 0.000 1.028 149 I CA -0.363 60.842 61.300 -0.159 0.000 1.345 149 I CB 1.344 39.235 38.000 -0.181 0.000 1.407 149 I HN 0.261 nan 8.210 nan 0.000 0.501 150 V N 7.205 126.972 119.914 -0.244 0.000 2.384 150 V HA 0.349 4.469 4.120 0.000 0.000 0.287 150 V C -0.439 175.513 176.094 -0.237 0.000 1.020 150 V CA -0.538 61.664 62.300 -0.162 0.000 0.850 150 V CB 1.292 32.966 31.823 -0.248 0.000 0.987 150 V HN 0.366 nan 8.190 nan 0.000 0.436 151 F N 3.278 123.244 119.950 0.026 0.000 2.391 151 F HA 0.469 4.996 4.527 0.000 0.000 0.359 151 F C 1.203 177.032 175.800 0.049 0.000 1.122 151 F CA -0.414 57.607 58.000 0.034 0.000 1.120 151 F CB 1.597 40.609 39.000 0.020 0.000 1.142 151 F HN 0.597 nan 8.300 nan 0.000 0.483 152 T N -0.629 114.026 114.554 0.168 0.000 2.816 152 T HA 0.566 4.916 4.350 0.000 0.000 0.282 152 T C 0.844 175.627 174.700 0.137 0.000 0.993 152 T CA -0.090 62.096 62.100 0.144 0.000 0.994 152 T CB 1.221 70.134 68.868 0.076 0.000 1.025 152 T HN 1.106 nan 8.240 nan 0.000 0.529 153 R N -0.169 120.395 120.500 0.107 0.000 3.332 153 R HA -0.191 4.149 4.340 0.000 0.000 0.263 153 R C 1.046 177.363 176.300 0.028 0.000 1.053 153 R CA 1.749 57.887 56.100 0.063 0.000 0.705 153 R CB -3.173 27.157 30.300 0.050 0.000 1.166 153 R HN 0.895 nan 8.270 nan 0.000 0.427 154 K N 0.851 121.278 120.400 0.046 0.000 2.160 154 K HA -0.226 4.094 4.320 0.000 0.000 0.206 154 K C 2.073 178.650 176.600 -0.038 0.000 1.047 154 K CA 1.905 58.190 56.287 -0.003 0.000 0.930 154 K CB 0.054 32.569 32.500 0.025 0.000 0.720 154 K HN 0.870 nan 8.250 nan 0.000 0.450 155 E N 0.289 120.481 120.200 -0.014 0.000 2.333 155 E HA -0.197 4.153 4.350 0.000 0.000 0.198 155 E C 0.508 177.090 176.600 -0.030 0.000 1.007 155 E CA 1.358 57.747 56.400 -0.018 0.000 0.845 155 E CB -0.335 29.364 29.700 -0.002 0.000 0.766 155 E HN 0.309 nan 8.360 nan 0.000 0.507 156 D N 0.488 120.862 120.400 -0.043 0.000 2.363 156 D HA 0.076 4.716 4.640 0.000 0.000 0.226 156 D C 1.488 177.731 176.300 -0.094 0.000 1.020 156 D CA 0.238 54.206 54.000 -0.054 0.000 0.892 156 D CB -0.003 40.769 40.800 -0.047 0.000 0.900 156 D HN 0.192 nan 8.370 nan 0.000 0.531 157 L N -0.124 121.029 121.223 -0.118 0.000 2.492 157 L HA 0.157 4.497 4.340 0.000 0.000 0.223 157 L C 1.042 177.879 176.870 -0.054 0.000 1.132 157 L CA 0.091 54.858 54.840 -0.122 0.000 0.850 157 L CB -0.165 41.806 42.059 -0.147 0.000 0.966 157 L HN 0.017 nan 8.230 nan 0.000 0.454 158 A N 0.424 123.221 122.820 -0.040 0.000 2.687 158 A HA -0.156 4.164 4.320 0.000 0.000 0.299 158 A C 1.434 179.006 177.584 -0.020 0.000 1.497 158 A CA 0.810 52.834 52.037 -0.021 0.000 0.751 158 A CB -1.947 17.047 19.000 -0.011 0.000 1.048 158 A HN 0.910 nan 8.150 nan 0.000 0.464 159 G N -2.693 106.092 108.800 -0.026 0.000 2.205 159 G HA2 0.101 4.061 3.960 0.000 0.000 0.261 159 G HA3 0.101 4.061 3.960 0.000 0.000 0.261 159 G C 1.615 176.502 174.900 -0.022 0.000 0.980 159 G CA 1.012 46.099 45.100 -0.022 0.000 0.632 159 G HN 2.553 nan 8.290 nan 0.000 0.533 160 G N 0.341 109.127 108.800 -0.023 0.000 2.569 160 G HA2 0.594 4.554 3.960 0.000 0.000 0.249 160 G HA3 0.594 4.554 3.960 0.000 0.000 0.249 160 G C 0.640 175.525 174.900 -0.025 0.000 1.216 160 G CA 1.024 46.114 45.100 -0.016 0.000 0.845 160 G HN 1.628 nan 8.290 nan 0.000 0.568 161 S N 0.603 116.295 115.700 -0.014 0.000 2.585 161 S HA 0.101 4.571 4.470 0.000 0.000 0.273 161 S C 1.319 175.907 174.600 -0.020 0.000 1.339 161 S CA -0.582 57.607 58.200 -0.018 0.000 1.028 161 S CB 1.377 64.571 63.200 -0.009 0.000 0.906 161 S HN 0.567 nan 8.310 nan 0.000 0.528 162 L N 2.593 123.794 121.223 -0.036 0.000 2.109 162 L HA 0.071 4.411 4.340 0.000 0.000 0.207 162 L C 3.061 179.927 176.870 -0.008 0.000 1.086 162 L CA 2.730 57.537 54.840 -0.056 0.000 0.760 162 L CB -1.632 40.382 42.059 -0.075 0.000 0.910 162 L HN 1.074 nan 8.230 nan 0.000 0.437 163 H N -1.355 117.712 119.070 -0.004 0.000 2.387 163 H HA -0.063 4.493 4.556 0.000 0.000 0.299 163 H C 1.893 177.217 175.328 -0.006 0.000 1.099 163 H CA 2.391 58.437 56.048 -0.004 0.000 1.315 163 H CB -1.546 28.213 29.762 -0.005 0.000 1.380 163 H HN 0.613 nan 8.280 nan 0.000 0.513 164 D N -1.079 119.323 120.400 0.003 0.000 2.194 164 D HA -0.076 4.564 4.640 0.000 0.000 0.204 164 D C 2.009 178.310 176.300 0.001 0.000 0.964 164 D CA 1.007 55.005 54.000 -0.003 0.000 0.846 164 D CB -0.615 40.187 40.800 0.002 0.000 0.962 164 D HN 0.822 nan 8.370 nan 0.000 0.490 165 Y N 0.923 121.160 120.300 -0.106 0.000 2.145 165 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 165 Y C 2.557 178.367 175.900 -0.149 0.000 1.145 165 Y CA 1.772 59.791 58.100 -0.134 0.000 1.148 165 Y CB -0.212 38.134 38.460 -0.190 0.000 0.981 165 Y HN 0.116 nan 8.280 nan 0.000 0.507 166 V N 0.112 119.976 119.914 -0.083 0.000 2.358 166 V HA -0.268 3.852 4.120 0.000 0.000 0.246 166 V C 2.830 178.839 176.094 -0.142 0.000 1.047 166 V CA 2.145 64.363 62.300 -0.136 0.000 1.035 166 V CB -1.542 30.255 31.823 -0.042 0.000 0.658 166 V HN 0.640 nan 8.190 nan 0.000 0.452 167 S N 0.127 115.768 115.700 -0.099 0.000 2.423 167 S HA -0.153 4.317 4.470 0.000 0.000 0.231 167 S C 1.709 176.246 174.600 -0.105 0.000 1.014 167 S CA 1.516 59.666 58.200 -0.083 0.000 0.965 167 S CB -0.277 62.891 63.200 -0.054 0.000 0.785 167 S HN 0.595 nan 8.310 nan 0.000 0.495 168 N N 0.547 119.159 118.700 -0.146 0.000 2.184 168 N HA 0.144 4.884 4.740 0.000 0.000 0.206 168 N C 0.692 176.086 175.510 -0.194 0.000 1.151 168 N CA 0.710 53.676 53.050 -0.141 0.000 0.878 168 N CB -0.116 38.306 38.487 -0.108 0.000 1.014 168 N HN 0.557 nan 8.380 nan 0.000 0.512 169 T N 0.165 114.544 114.554 -0.291 0.000 2.932 169 T HA 0.323 4.673 4.350 0.000 0.000 0.312 169 T C 1.166 175.762 174.700 -0.173 0.000 1.071 169 T CA 0.688 62.597 62.100 -0.318 0.000 1.128 169 T CB 0.257 68.870 68.868 -0.424 0.000 0.984 169 T HN 0.295 nan 8.240 nan 0.000 0.549 170 E N 2.235 122.357 120.200 -0.129 0.000 2.472 170 E HA 0.072 4.422 4.350 0.000 0.000 0.196 170 E C 0.939 177.511 176.600 -0.046 0.000 1.033 170 E CA -0.214 56.143 56.400 -0.071 0.000 0.886 170 E CB 0.032 29.704 29.700 -0.047 0.000 0.944 170 E HN 0.692 nan 8.360 nan 0.000 0.492 171 N N 0.780 119.448 118.700 -0.053 0.000 2.406 171 N HA 0.130 4.870 4.740 0.000 0.000 0.265 171 N C 1.357 176.846 175.510 -0.035 0.000 1.203 171 N CA 0.671 53.715 53.050 -0.010 0.000 0.945 171 N CB 1.005 39.506 38.487 0.023 0.000 1.165 171 N HN 0.418 nan 8.380 nan 0.000 0.485 172 R N 3.480 123.976 120.500 -0.006 0.000 2.092 172 R HA -0.014 4.326 4.340 0.000 0.000 0.231 172 R C 2.111 178.401 176.300 -0.016 0.000 1.119 172 R CA 1.719 57.810 56.100 -0.014 0.000 0.970 172 R CB -1.264 29.038 30.300 0.003 0.000 0.864 172 R HN 0.665 nan 8.270 nan 0.000 0.440 173 A N 0.390 123.227 122.820 0.028 0.000 1.969 173 A HA 0.132 4.452 4.320 0.000 0.000 0.218 173 A C 2.323 179.842 177.584 -0.108 0.000 1.169 173 A CA 1.459 53.534 52.037 0.063 0.000 0.635 173 A CB -0.291 18.848 19.000 0.232 0.000 0.810 173 A HN 0.480 nan 8.150 nan 0.000 0.445 174 L N -0.118 120.905 121.223 -0.334 0.000 2.044 174 L HA -0.020 4.320 4.340 0.000 0.000 0.205 174 L C 2.849 179.540 176.870 -0.297 0.000 1.075 174 L CA 2.530 56.961 54.840 -0.682 0.000 0.747 174 L CB -1.068 40.578 42.059 -0.689 0.000 0.903 174 L HN 0.418 nan 8.230 nan 0.000 0.435 175 R N 0.180 120.574 120.500 -0.177 0.000 2.112 175 R HA -0.237 4.103 4.340 0.000 0.000 0.242 175 R C 2.200 178.451 176.300 -0.081 0.000 1.137 175 R CA 2.981 59.017 56.100 -0.107 0.000 0.944 175 R CB -2.262 27.988 30.300 -0.083 0.000 0.857 175 R HN 0.649 nan 8.270 nan 0.000 0.435 176 E N 0.560 120.719 120.200 -0.069 0.000 2.058 176 E HA -0.039 4.311 4.350 0.000 0.000 0.194 176 E C 2.178 178.753 176.600 -0.042 0.000 0.997 176 E CA 1.598 57.974 56.400 -0.040 0.000 0.801 176 E CB -0.716 28.975 29.700 -0.015 0.000 0.746 176 E HN 0.639 nan 8.360 nan 0.000 0.450 177 L N 0.415 121.596 121.223 -0.070 0.000 2.017 177 L HA -0.110 4.230 4.340 0.000 0.000 0.208 177 L C 2.700 179.535 176.870 -0.058 0.000 1.073 177 L CA 1.918 56.722 54.840 -0.060 0.000 0.745 177 L CB -0.493 41.513 42.059 -0.089 0.000 0.894 177 L HN 0.245 nan 8.230 nan 0.000 0.432 178 V N 0.384 120.254 119.914 -0.072 0.000 2.282 178 V HA -0.376 3.744 4.120 0.000 0.000 0.249 178 V C 2.822 178.902 176.094 -0.023 0.000 1.057 178 V CA 1.940 64.223 62.300 -0.028 0.000 1.032 178 V CB -1.518 30.300 31.823 -0.007 0.000 0.645 178 V HN 0.655 nan 8.190 nan 0.000 0.447 179 A N -0.926 121.876 122.820 -0.029 0.000 1.930 179 A HA -0.224 4.096 4.320 0.000 0.000 0.217 179 A C 2.167 179.739 177.584 -0.021 0.000 1.175 179 A CA 1.696 53.719 52.037 -0.024 0.000 0.627 179 A CB -0.471 18.514 19.000 -0.024 0.000 0.815 179 A HN 0.619 nan 8.150 nan 0.000 0.443 180 E N -1.218 118.972 120.200 -0.018 0.000 2.268 180 E HA -0.118 4.232 4.350 0.000 0.000 0.195 180 E C 0.631 177.223 176.600 -0.014 0.000 0.995 180 E CA 0.757 57.151 56.400 -0.010 0.000 0.836 180 E CB -0.189 29.511 29.700 -0.000 0.000 0.763 180 E HN 0.610 nan 8.360 nan 0.000 0.491 181 C N 0.772 120.059 119.300 -0.021 0.000 2.492 181 C HA 0.307 4.767 4.460 0.000 0.000 0.317 181 C C 1.346 176.317 174.990 -0.031 0.000 1.347 181 C CA 0.060 59.063 59.018 -0.026 0.000 1.759 181 C CB -0.845 26.878 27.740 -0.029 0.000 2.127 181 C HN 0.593 nan 8.230 nan 0.000 0.579 182 G N 0.966 109.746 108.800 -0.035 0.000 2.258 182 G HA2 -0.058 3.902 3.960 0.000 0.000 0.274 182 G HA3 -0.058 3.902 3.960 0.000 0.000 0.274 182 G C 0.993 175.874 174.900 -0.032 0.000 1.021 182 G CA 0.591 45.665 45.100 -0.043 0.000 0.798 182 G HN 1.591 nan 8.290 nan 0.000 0.507 183 G N -1.418 107.371 108.800 -0.018 0.000 2.179 183 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 183 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 183 G C 0.393 175.298 174.900 0.009 0.000 1.010 183 G CA 0.757 45.855 45.100 -0.004 0.000 0.736 183 G HN 1.078 nan 8.290 nan 0.000 0.513 184 R N 0.130 120.632 120.500 0.004 0.000 2.325 184 R HA 0.452 4.792 4.340 0.000 0.000 0.323 184 R C 0.382 176.709 176.300 0.047 0.000 1.177 184 R CA 0.281 56.388 56.100 0.012 0.000 1.018 184 R CB 0.852 31.146 30.300 -0.010 0.000 1.070 184 R HN 0.570 nan 8.270 nan 0.000 0.495 185 V N -0.906 119.059 119.914 0.086 0.000 2.876 185 V HA 0.717 4.837 4.120 0.000 0.000 0.312 185 V C -0.578 175.620 176.094 0.173 0.000 1.085 185 V CA -1.051 61.353 62.300 0.173 0.000 0.945 185 V CB 2.054 34.037 31.823 0.267 0.000 1.017 185 V HN 0.762 nan 8.190 nan 0.000 0.428 186 C N 3.063 122.510 119.300 0.244 0.000 2.880 186 C HA 0.922 5.382 4.460 0.000 0.000 0.320 186 C C 0.099 175.293 174.990 0.340 0.000 1.176 186 C CA 0.470 59.632 59.018 0.240 0.000 1.390 186 C CB 0.950 28.823 27.740 0.221 0.000 1.846 186 C HN 1.671 nan 8.230 nan 0.000 0.478 187 A N 3.780 126.777 122.820 0.296 0.000 2.330 187 A HA 0.916 5.236 4.320 0.000 0.000 0.327 187 A C -1.374 176.431 177.584 0.368 0.000 1.155 187 A CA -0.215 52.001 52.037 0.299 0.000 0.803 187 A CB 0.589 19.659 19.000 0.118 0.000 1.208 187 A HN 0.690 nan 8.150 nan 0.000 0.477 188 F N 0.937 120.928 119.950 0.069 0.000 2.520 188 F HA 0.413 4.940 4.527 0.000 0.000 0.322 188 F C -0.218 175.606 175.800 0.039 0.000 1.103 188 F CA -0.751 57.279 58.000 0.050 0.000 0.926 188 F CB 2.373 41.405 39.000 0.053 0.000 1.154 188 F HN 0.567 nan 8.300 nan 0.000 0.453 189 D N 2.637 123.105 120.400 0.114 0.000 2.454 189 D HA 0.173 4.813 4.640 0.000 0.000 0.225 189 D C 0.437 176.804 176.300 0.112 0.000 1.081 189 D CA -0.093 53.961 54.000 0.091 0.000 0.864 189 D CB 0.403 41.219 40.800 0.027 0.000 1.040 189 D HN 0.374 nan 8.370 nan 0.000 0.517 190 N N 2.568 121.366 118.700 0.163 0.000 2.573 190 N HA -0.053 4.687 4.740 0.000 0.000 0.187 190 N C 0.972 176.545 175.510 0.105 0.000 1.107 190 N CA 0.400 53.553 53.050 0.171 0.000 0.918 190 N CB 0.258 38.848 38.487 0.172 0.000 0.966 190 N HN 0.457 nan 8.380 nan 0.000 0.448 191 R N 0.313 120.856 120.500 0.072 0.000 2.297 191 R HA 0.236 4.576 4.340 0.000 0.000 0.197 191 R C 0.663 176.984 176.300 0.034 0.000 0.943 191 R CA -0.128 56.001 56.100 0.049 0.000 1.038 191 R CB 0.317 30.640 30.300 0.037 0.000 0.957 191 R HN 0.013 nan 8.270 nan 0.000 0.484 192 A N 1.487 124.325 122.820 0.029 0.000 2.462 192 A HA 0.284 4.604 4.320 0.000 0.000 0.243 192 A C 0.527 178.117 177.584 0.010 0.000 1.076 192 A CA 0.099 52.140 52.037 0.006 0.000 0.773 192 A CB 0.257 19.242 19.000 -0.024 0.000 1.010 192 A HN 0.293 nan 8.150 nan 0.000 0.493 193 T N -0.976 113.579 114.554 0.002 0.000 2.831 193 T HA 0.785 5.135 4.350 0.000 0.000 0.287 193 T C 0.880 175.576 174.700 -0.007 0.000 1.070 193 T CA 0.344 62.446 62.100 0.002 0.000 1.010 193 T CB 1.017 69.887 68.868 0.003 0.000 1.264 193 T HN 2.511 nan 8.240 nan 0.000 0.532 194 G N 1.333 110.127 108.800 -0.010 0.000 2.596 194 G HA2 -0.335 3.625 3.960 0.000 0.000 0.304 194 G HA3 -0.335 3.625 3.960 0.000 0.000 0.304 194 G C 0.899 175.789 174.900 -0.016 0.000 1.189 194 G CA 0.717 45.807 45.100 -0.016 0.000 0.986 194 G HN 0.922 nan 8.290 nan 0.000 0.548 195 R N 0.519 121.010 120.500 -0.016 0.000 2.100 195 R HA 0.109 4.449 4.340 0.000 0.000 0.220 195 R C 2.642 178.932 176.300 -0.018 0.000 1.091 195 R CA 1.485 57.577 56.100 -0.013 0.000 0.986 195 R CB -0.282 30.011 30.300 -0.012 0.000 0.888 195 R HN 0.594 nan 8.270 nan 0.000 0.444 196 E N 0.839 121.024 120.200 -0.025 0.000 2.118 196 E HA -0.240 4.110 4.350 0.000 0.000 0.195 196 E C 1.889 178.449 176.600 -0.067 0.000 0.992 196 E CA 1.271 57.646 56.400 -0.042 0.000 0.804 196 E CB -0.032 29.646 29.700 -0.037 0.000 0.741 196 E HN 0.285 nan 8.360 nan 0.000 0.458 197 Q N 0.366 120.136 119.800 -0.049 0.000 2.079 197 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 197 Q C 2.177 178.159 176.000 -0.030 0.000 0.974 197 Q CA 1.523 57.292 55.803 -0.056 0.000 0.840 197 Q CB -0.013 28.721 28.738 -0.007 0.000 0.898 197 Q HN 0.328 nan 8.270 nan 0.000 0.430 198 E N -0.378 119.830 120.200 0.014 0.000 2.058 198 E HA -0.234 4.116 4.350 0.000 0.000 0.194 198 E C 1.788 178.434 176.600 0.077 0.000 0.997 198 E CA 1.159 57.610 56.400 0.085 0.000 0.801 198 E CB -0.155 29.579 29.700 0.057 0.000 0.746 198 E HN 0.466 nan 8.360 nan 0.000 0.450 199 A N 1.309 124.132 122.820 0.004 0.000 1.902 199 A HA -0.266 4.054 4.320 0.000 0.000 0.217 199 A C 2.154 179.689 177.584 -0.081 0.000 1.181 199 A CA 1.841 53.865 52.037 -0.020 0.000 0.623 199 A CB -0.703 18.278 19.000 -0.031 0.000 0.818 199 A HN 0.547 nan 8.150 nan 0.000 0.443 200 Q N -0.487 119.201 119.800 -0.187 0.000 2.123 200 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 200 Q C 1.720 177.501 176.000 -0.367 0.000 0.966 200 Q CA 1.807 57.380 55.803 -0.384 0.000 0.845 200 Q CB -0.575 27.739 28.738 -0.707 0.000 0.907 200 Q HN 0.312 nan 8.270 nan 0.000 0.439 201 V N 1.633 121.428 119.914 -0.198 0.000 2.358 201 V HA -0.226 3.894 4.120 0.000 0.000 0.246 201 V C 2.331 178.414 176.094 -0.019 0.000 1.047 201 V CA 2.029 64.356 62.300 0.045 0.000 1.035 201 V CB -0.512 31.450 31.823 0.232 0.000 0.658 201 V HN 0.390 nan 8.190 nan 0.000 0.452 202 E N -1.025 119.168 120.200 -0.012 0.000 2.077 202 E HA -0.281 4.069 4.350 0.000 0.000 0.193 202 E C 2.287 178.845 176.600 -0.071 0.000 0.989 202 E CA 1.392 57.749 56.400 -0.071 0.000 0.800 202 E CB -0.681 29.039 29.700 0.034 0.000 0.746 202 E HN 0.720 nan 8.360 nan 0.000 0.452 203 Q N -0.374 119.406 119.800 -0.033 0.000 2.084 203 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 203 Q C 2.326 178.337 176.000 0.017 0.000 0.978 203 Q CA 1.694 57.491 55.803 -0.010 0.000 0.844 203 Q CB -0.683 28.053 28.738 -0.003 0.000 0.898 203 Q HN 0.547 nan 8.270 nan 0.000 0.426 204 L N -0.123 121.142 121.223 0.070 0.000 2.027 204 L HA 0.031 4.371 4.340 0.000 0.000 0.206 204 L C 2.378 179.249 176.870 0.002 0.000 1.074 204 L CA 1.871 56.775 54.840 0.106 0.000 0.745 204 L CB -0.446 41.775 42.059 0.269 0.000 0.898 204 L HN 0.395 nan 8.230 nan 0.000 0.433 205 L N -0.645 120.532 121.223 -0.076 0.000 2.083 205 L HA -0.127 4.213 4.340 0.000 0.000 0.209 205 L C 2.552 179.341 176.870 -0.135 0.000 1.083 205 L CA 1.209 55.950 54.840 -0.167 0.000 0.752 205 L CB -1.498 40.334 42.059 -0.378 0.000 0.899 205 L HN 0.475 nan 8.230 nan 0.000 0.433 206 G N -0.436 108.297 108.800 -0.111 0.000 2.442 206 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 206 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 206 G C 1.655 176.524 174.900 -0.051 0.000 1.141 206 G CA 0.771 45.824 45.100 -0.078 0.000 0.763 206 G HN 0.220 nan 8.290 nan 0.000 0.554 207 M N 0.027 119.608 119.600 -0.032 0.000 2.132 207 M HA -0.021 4.459 4.480 0.000 0.000 0.263 207 M C 2.555 178.844 176.300 -0.019 0.000 1.065 207 M CA 1.008 56.297 55.300 -0.018 0.000 1.122 207 M CB -0.003 32.601 32.600 0.005 0.000 1.365 207 M HN 0.109 nan 8.290 nan 0.000 0.411 208 V N 0.362 120.265 119.914 -0.018 0.000 2.343 208 V HA -0.233 3.887 4.120 0.000 0.000 0.247 208 V C 2.305 178.395 176.094 -0.006 0.000 1.051 208 V CA 1.604 63.904 62.300 -0.000 0.000 1.036 208 V CB -0.791 31.028 31.823 -0.007 0.000 0.654 208 V HN 0.437 nan 8.190 nan 0.000 0.451 209 E N 0.738 120.913 120.200 -0.043 0.000 2.058 209 E HA -0.196 4.154 4.350 0.000 0.000 0.194 209 E C 2.377 178.959 176.600 -0.031 0.000 0.997 209 E CA 1.628 58.000 56.400 -0.045 0.000 0.801 209 E CB -0.932 28.729 29.700 -0.066 0.000 0.746 209 E HN 0.595 nan 8.360 nan 0.000 0.450 210 G N 1.320 110.096 108.800 -0.040 0.000 2.476 210 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 210 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 210 G C 1.615 176.473 174.900 -0.071 0.000 1.164 210 G CA 0.993 46.062 45.100 -0.052 0.000 0.768 210 G HN 0.245 nan 8.290 nan 0.000 0.560 211 L N 0.656 121.847 121.223 -0.053 0.000 2.056 211 L HA 0.052 4.392 4.340 0.000 0.000 0.207 211 L C 2.982 179.847 176.870 -0.008 0.000 1.078 211 L CA 1.222 56.017 54.840 -0.074 0.000 0.749 211 L CB -0.485 41.570 42.059 -0.006 0.000 0.901 211 L HN 0.096 nan 8.230 nan 0.000 0.433 212 V N -0.529 119.436 119.914 0.085 0.000 2.407 212 V HA -0.294 3.827 4.120 0.000 0.000 0.248 212 V C 2.522 178.671 176.094 0.093 0.000 1.055 212 V CA 1.874 64.275 62.300 0.168 0.000 1.049 212 V CB -0.521 31.385 31.823 0.140 0.000 0.662 212 V HN 0.399 nan 8.190 nan 0.000 0.455 213 L N -0.398 120.831 121.223 0.011 0.000 2.093 213 L HA -0.165 4.175 4.340 0.000 0.000 0.208 213 L C 2.579 179.414 176.870 -0.059 0.000 1.085 213 L CA 1.646 56.478 54.840 -0.014 0.000 0.755 213 L CB -0.502 41.538 42.059 -0.031 0.000 0.904 213 L HN 0.366 nan 8.230 nan 0.000 0.435 214 E N -0.517 119.595 120.200 -0.147 0.000 2.118 214 E HA -0.225 4.125 4.350 0.000 0.000 0.195 214 E C 1.259 177.658 176.600 -0.336 0.000 0.992 214 E CA 0.934 57.168 56.400 -0.278 0.000 0.804 214 E CB 0.145 29.591 29.700 -0.424 0.000 0.741 214 E HN 0.544 nan 8.360 nan 0.000 0.458 215 H N 0.115 119.124 119.070 -0.102 0.000 2.567 215 H HA 0.123 4.679 4.556 0.000 0.000 0.294 215 H C 0.115 175.462 175.328 0.032 0.000 1.050 215 H CA 0.356 56.370 56.048 -0.057 0.000 1.168 215 H CB 0.263 30.002 29.762 -0.039 0.000 1.422 215 H HN 0.047 nan 8.280 nan 0.000 0.562 216 K N -0.260 120.189 120.400 0.081 0.000 3.016 216 K HA -0.249 4.071 4.320 0.000 0.000 0.262 216 K C 1.193 177.851 176.600 0.097 0.000 1.043 216 K CA 0.797 57.126 56.287 0.069 0.000 0.761 216 K CB -1.604 30.930 32.500 0.056 0.000 1.230 216 K HN 0.725 nan 8.250 nan 0.000 0.485 217 G N -2.515 106.368 108.800 0.137 0.000 2.175 217 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 217 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 217 G C 0.227 175.250 174.900 0.206 0.000 0.982 217 G CA 0.183 45.379 45.100 0.160 0.000 0.641 217 G HN 0.961 nan 8.290 nan 0.000 0.527 218 A N 0.611 123.553 122.820 0.205 0.000 2.363 218 A HA 0.702 5.022 4.320 0.000 0.000 0.270 218 A C 0.429 178.118 177.584 0.175 0.000 1.121 218 A CA 0.306 52.397 52.037 0.091 0.000 0.800 218 A CB 0.027 19.066 19.000 0.064 0.000 1.052 218 A HN 1.345 nan 8.150 nan 0.000 0.493 219 H N -0.053 118.997 119.070 -0.033 0.000 2.546 219 H HA 0.474 5.030 4.556 0.000 0.000 0.365 219 H C -0.395 174.573 175.328 -0.600 0.000 1.220 219 H CA -0.657 55.193 56.048 -0.330 0.000 1.386 219 H CB 0.161 29.519 29.762 -0.674 0.000 1.510 219 H HN 0.626 nan 8.280 nan 0.000 0.591 220 Y N 1.100 120.703 120.300 -1.161 0.000 2.497 220 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 220 Y C 0.136 175.629 175.900 -0.679 0.000 1.199 220 Y CA 0.596 57.772 58.100 -1.540 0.000 1.425 220 Y CB 0.577 38.103 38.460 -1.556 0.000 1.291 220 Y HN 0.796 nan 8.280 nan 0.000 0.562 221 S N 4.030 118.976 115.700 -1.257 0.000 2.579 221 S HA 0.697 5.167 4.470 0.000 0.000 0.272 221 S C -1.434 172.769 174.600 -0.662 0.000 1.141 221 S CA -0.634 57.179 58.200 -0.645 0.000 0.843 221 S CB 0.879 63.873 63.200 -0.344 0.000 1.122 221 S HN 0.965 nan 8.310 nan 0.000 0.468 222 N N 0.829 119.461 118.700 -0.112 0.000 3.316 222 N HA 0.295 5.035 4.740 0.000 0.000 0.300 222 N C 0.503 176.015 175.510 0.003 0.000 1.567 222 N CA -0.461 52.550 53.050 -0.065 0.000 0.821 222 N CB -0.101 38.415 38.487 0.048 0.000 1.748 222 N HN 0.486 nan 8.380 nan 0.000 0.603 223 E N -0.028 120.158 120.200 -0.023 0.000 2.204 223 E HA -0.090 4.260 4.350 0.000 0.000 0.195 223 E C 1.065 177.604 176.600 -0.102 0.000 0.990 223 E CA 1.393 57.765 56.400 -0.047 0.000 0.821 223 E CB -0.664 29.009 29.700 -0.045 0.000 0.750 223 E HN 0.380 nan 8.360 nan 0.000 0.477 224 V N 0.336 120.134 119.914 -0.193 0.000 2.323 224 V HA -0.214 3.906 4.120 0.000 0.000 0.244 224 V C 2.223 178.140 176.094 -0.294 0.000 1.041 224 V CA 1.663 63.707 62.300 -0.427 0.000 1.025 224 V CB -0.956 30.250 31.823 -1.028 0.000 0.656 224 V HN 0.090 nan 8.190 nan 0.000 0.451 225 Y N 1.148 121.437 120.300 -0.019 0.000 2.165 225 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 225 Y C 2.591 178.484 175.900 -0.011 0.000 1.155 225 Y CA 1.564 59.701 58.100 0.062 0.000 1.164 225 Y CB -0.539 37.981 38.460 0.099 0.000 0.978 225 Y HN 0.357 nan 8.280 nan 0.000 0.513 226 E N -0.484 119.782 120.200 0.111 0.000 2.058 226 E HA -0.238 4.112 4.350 0.000 0.000 0.194 226 E C 2.105 178.717 176.600 0.020 0.000 0.997 226 E CA 1.310 57.739 56.400 0.048 0.000 0.801 226 E CB -0.461 29.249 29.700 0.017 0.000 0.746 226 E HN 0.273 nan 8.360 nan 0.000 0.450 227 L N 0.953 122.165 121.223 -0.017 0.000 2.079 227 L HA -0.159 4.181 4.340 0.000 0.000 0.210 227 L C 2.183 179.041 176.870 -0.021 0.000 1.081 227 L CA 1.963 56.784 54.840 -0.032 0.000 0.752 227 L CB -0.549 41.465 42.059 -0.074 0.000 0.896 227 L HN 0.052 nan 8.230 nan 0.000 0.433 228 A N -1.224 121.586 122.820 -0.016 0.000 1.969 228 A HA -0.245 4.075 4.320 0.000 0.000 0.218 228 A C 2.232 179.810 177.584 -0.010 0.000 1.169 228 A CA 1.591 53.628 52.037 0.001 0.000 0.635 228 A CB -0.561 18.469 19.000 0.050 0.000 0.810 228 A HN 0.590 nan 8.150 nan 0.000 0.445 229 Q N -0.087 119.715 119.800 0.004 0.000 2.049 229 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 229 Q C 1.795 177.764 176.000 -0.053 0.000 0.971 229 Q CA 2.093 57.872 55.803 -0.039 0.000 0.833 229 Q CB -0.610 28.128 28.738 -0.001 0.000 0.896 229 Q HN 0.272 nan 8.270 nan 0.000 0.434 230 V N 0.686 120.607 119.914 0.012 0.000 2.282 230 V HA -0.243 3.877 4.120 0.000 0.000 0.249 230 V C 1.981 178.126 176.094 0.085 0.000 1.057 230 V CA 1.777 64.119 62.300 0.069 0.000 1.032 230 V CB -0.485 31.374 31.823 0.059 0.000 0.645 230 V HN 0.415 nan 8.190 nan 0.000 0.447 231 L N 0.819 122.059 121.223 0.029 0.000 2.660 231 L HA 0.061 4.401 4.340 0.000 0.000 0.238 231 L C 2.411 179.265 176.870 -0.026 0.000 1.161 231 L CA 0.175 55.038 54.840 0.038 0.000 0.937 231 L CB -0.545 41.524 42.059 0.017 0.000 1.122 231 L HN 0.441 nan 8.230 nan 0.000 0.435 232 R N -0.496 119.896 120.500 -0.180 0.000 2.152 232 R HA -0.165 4.175 4.340 0.000 0.000 0.232 232 R C 1.227 177.330 176.300 -0.328 0.000 1.117 232 R CA 1.505 57.395 56.100 -0.350 0.000 0.981 232 R CB -0.502 29.442 30.300 -0.593 0.000 0.870 232 R HN 0.377 nan 8.270 nan 0.000 0.451 233 W N 1.361 122.669 121.300 0.013 0.000 3.003 233 W HA 0.394 5.054 4.660 0.000 0.000 0.257 233 W C 0.942 177.466 176.519 0.008 0.000 1.308 233 W CA -0.196 57.156 57.345 0.010 0.000 1.529 233 W CB 0.129 29.594 29.460 0.008 0.000 1.115 233 W HN 0.110 nan 8.180 nan 0.000 0.659 234 A N 1.009 123.939 122.820 0.183 0.000 2.313 234 A HA 0.575 4.895 4.320 0.000 0.000 0.261 234 A C 0.898 178.524 177.584 0.070 0.000 1.090 234 A CA -0.014 52.091 52.037 0.114 0.000 0.807 234 A CB -0.259 18.789 19.000 0.081 0.000 1.055 234 A HN 0.144 nan 8.150 nan 0.000 0.492 235 G N -0.200 108.631 108.800 0.053 0.000 2.491 235 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 235 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 235 G C -1.599 173.315 174.900 0.023 0.000 1.277 235 G CA -0.602 44.519 45.100 0.035 0.000 0.851 235 G HN 0.458 nan 8.290 nan 0.000 0.573 236 P HA -0.002 nan 4.420 nan 0.000 0.219 236 P C 1.943 179.246 177.300 0.006 0.000 1.146 236 P CA 1.943 65.052 63.100 0.014 0.000 0.808 236 P CB 0.205 31.914 31.700 0.016 0.000 0.779 237 E N 0.337 120.537 120.200 0.002 0.000 2.072 237 E HA -0.215 4.135 4.350 0.000 0.000 0.190 237 E C 1.967 178.562 176.600 -0.008 0.000 0.982 237 E CA 1.483 57.879 56.400 -0.008 0.000 0.803 237 E CB -1.357 28.339 29.700 -0.008 0.000 0.755 237 E HN 0.292 nan 8.360 nan 0.000 0.453 238 E N -0.331 119.868 120.200 -0.001 0.000 2.158 238 E HA -0.001 4.349 4.350 0.000 0.000 0.191 238 E C 2.145 178.742 176.600 -0.005 0.000 0.982 238 E CA 0.934 57.333 56.400 -0.003 0.000 0.823 238 E CB -0.039 29.664 29.700 0.006 0.000 0.766 238 E HN 0.461 nan 8.360 nan 0.000 0.468 239 R N -0.191 120.309 120.500 0.001 0.000 2.083 239 R HA -0.150 4.190 4.340 0.000 0.000 0.237 239 R C 2.180 178.473 176.300 -0.012 0.000 1.137 239 R CA 1.515 57.613 56.100 -0.003 0.000 0.951 239 R CB -0.406 29.896 30.300 0.003 0.000 0.851 239 R HN 0.284 nan 8.270 nan 0.000 0.434 240 L N 1.080 122.299 121.223 -0.006 0.000 2.056 240 L HA -0.101 4.239 4.340 0.000 0.000 0.207 240 L C 2.445 179.297 176.870 -0.030 0.000 1.078 240 L CA 1.777 56.611 54.840 -0.010 0.000 0.749 240 L CB -0.586 41.467 42.059 -0.011 0.000 0.901 240 L HN 0.141 nan 8.230 nan 0.000 0.433 241 R N -0.693 119.789 120.500 -0.030 0.000 2.091 241 R HA -0.142 4.198 4.340 0.000 0.000 0.238 241 R C 2.396 178.669 176.300 -0.045 0.000 1.136 241 R CA 1.661 57.740 56.100 -0.036 0.000 0.959 241 R CB -0.118 30.165 30.300 -0.028 0.000 0.856 241 R HN 0.377 nan 8.270 nan 0.000 0.437 242 R N -0.461 120.013 120.500 -0.044 0.000 2.127 242 R HA 0.005 4.345 4.340 0.000 0.000 0.217 242 R C 2.251 178.500 176.300 -0.085 0.000 1.074 242 R CA 0.772 56.839 56.100 -0.054 0.000 0.991 242 R CB 0.023 30.299 30.300 -0.040 0.000 0.895 242 R HN 0.102 nan 8.270 nan 0.000 0.450 243 V N 1.197 121.055 119.914 -0.093 0.000 2.270 243 V HA -0.233 3.887 4.120 0.000 0.000 0.245 243 V C 2.494 178.483 176.094 -0.174 0.000 1.043 243 V CA 2.013 64.221 62.300 -0.153 0.000 1.014 243 V CB -0.685 31.060 31.823 -0.129 0.000 0.645 243 V HN 0.358 nan 8.190 nan 0.000 0.447 244 A N -0.374 122.379 122.820 -0.112 0.000 1.903 244 A HA -0.358 3.962 4.320 0.000 0.000 0.219 244 A C 2.246 179.766 177.584 -0.108 0.000 1.191 244 A CA 2.466 54.443 52.037 -0.100 0.000 0.638 244 A CB -0.709 18.251 19.000 -0.065 0.000 0.823 244 A HN 0.661 nan 8.150 nan 0.000 0.451 245 E N -0.926 119.218 120.200 -0.093 0.000 2.070 245 E HA -0.260 4.090 4.350 0.000 0.000 0.197 245 E C 2.288 178.826 176.600 -0.103 0.000 1.004 245 E CA 1.264 57.614 56.400 -0.083 0.000 0.805 245 E CB -0.075 29.585 29.700 -0.067 0.000 0.744 245 E HN 0.376 nan 8.360 nan 0.000 0.451 246 R N 0.121 120.540 120.500 -0.135 0.000 2.092 246 R HA -0.088 4.252 4.340 0.000 0.000 0.231 246 R C 2.387 178.575 176.300 -0.187 0.000 1.119 246 R CA 0.937 56.941 56.100 -0.159 0.000 0.970 246 R CB -0.663 29.519 30.300 -0.198 0.000 0.864 246 R HN 0.210 nan 8.270 nan 0.000 0.440 247 V N 1.053 120.829 119.914 -0.230 0.000 2.295 247 V HA -0.218 3.903 4.120 0.000 0.000 0.246 247 V C 2.533 178.550 176.094 -0.129 0.000 1.049 247 V CA 1.875 64.045 62.300 -0.216 0.000 1.024 247 V CB -0.924 30.771 31.823 -0.214 0.000 0.648 247 V HN 0.301 nan 8.190 nan 0.000 0.447 248 A N -0.012 122.744 122.820 -0.106 0.000 2.024 248 A HA -0.093 4.227 4.320 0.000 0.000 0.220 248 A C 2.341 179.887 177.584 -0.063 0.000 1.164 248 A CA 1.975 53.967 52.037 -0.075 0.000 0.643 248 A CB -0.618 18.343 19.000 -0.065 0.000 0.806 248 A HN 0.593 nan 8.150 nan 0.000 0.451 249 A N 0.334 123.112 122.820 -0.070 0.000 2.014 249 A HA -0.060 4.260 4.320 0.000 0.000 0.218 249 A C 2.163 179.719 177.584 -0.047 0.000 1.163 249 A CA 1.328 53.333 52.037 -0.055 0.000 0.652 249 A CB -0.327 18.639 19.000 -0.057 0.000 0.808 249 A HN 0.738 nan 8.150 nan 0.000 0.449 250 R N -0.358 120.109 120.500 -0.056 0.000 2.175 250 R HA 0.197 4.537 4.340 0.000 0.000 0.202 250 R C 0.972 177.257 176.300 -0.025 0.000 1.018 250 R CA 0.650 56.728 56.100 -0.038 0.000 1.029 250 R CB -1.164 29.110 30.300 -0.043 0.000 0.959 250 R HN 0.344 nan 8.270 nan 0.000 0.480 251 V N 0.000 119.893 119.914 -0.035 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 251 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556