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 2q0s_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDX LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIML GTNDTKAYFR DATA SEQUENCE RTPLDIALGM SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPMPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFMKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.492 177.584 -0.154 0.000 1.274 2 A CA 0.000 51.942 52.037 -0.158 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 K N 0.949 121.205 120.400 -0.240 0.000 2.218 3 K HA 0.476 4.796 4.320 0.000 0.000 0.276 3 K C -0.344 176.260 176.600 0.007 0.000 1.022 3 K CA -0.195 56.019 56.287 -0.121 0.000 0.946 3 K CB 1.082 33.499 32.500 -0.138 0.000 1.000 3 K HN 0.578 nan 8.250 nan 0.000 0.468 4 R N 2.558 123.065 120.500 0.012 0.000 2.338 4 R HA 0.373 4.713 4.340 0.000 0.000 0.317 4 R C -0.517 175.815 176.300 0.052 0.000 0.968 4 R CA -0.636 55.479 56.100 0.025 0.000 0.849 4 R CB 0.836 31.123 30.300 -0.022 0.000 1.128 4 R HN 0.386 nan 8.270 nan 0.000 0.448 5 I N 5.057 125.668 120.570 0.068 0.000 2.411 5 I HA 0.205 4.375 4.170 0.000 0.000 0.284 5 I C -0.639 175.505 176.117 0.046 0.000 1.012 5 I CA -0.975 60.370 61.300 0.073 0.000 1.119 5 I CB 1.263 39.320 38.000 0.094 0.000 1.261 5 I HN 0.432 nan 8.210 nan 0.000 0.448 6 L N 7.255 128.510 121.223 0.053 0.000 2.264 6 L HA 0.465 4.805 4.340 0.000 0.000 0.289 6 L C -0.489 176.461 176.870 0.133 0.000 1.044 6 L CA 0.206 55.079 54.840 0.056 0.000 0.807 6 L CB 0.976 43.071 42.059 0.061 0.000 1.192 6 L HN 0.640 nan 8.230 nan 0.000 0.425 7 C N 6.004 125.385 119.300 0.136 0.000 2.203 7 C HA 0.371 4.831 4.460 0.000 0.000 0.325 7 C C -0.234 174.908 174.990 0.254 0.000 1.156 7 C CA -0.729 58.412 59.018 0.205 0.000 1.597 7 C CB -1.221 26.569 27.740 0.084 0.000 2.148 7 C HN 0.665 nan 8.230 nan 0.000 0.472 8 F N 3.153 123.194 119.950 0.150 0.000 2.404 8 F HA 0.738 5.266 4.527 0.000 0.000 0.354 8 F C 0.566 176.465 175.800 0.165 0.000 1.122 8 F CA 0.350 58.436 58.000 0.144 0.000 1.080 8 F CB 0.632 39.715 39.000 0.139 0.000 1.131 8 F HN 0.680 nan 8.300 nan 0.000 0.471 9 G N 4.161 112.782 108.800 -0.298 0.000 2.578 9 G HA2 0.401 4.361 3.960 0.000 0.000 0.302 9 G HA3 0.401 4.361 3.960 0.000 0.000 0.302 9 G C -1.915 172.864 174.900 -0.202 0.000 1.243 9 G CA -0.580 44.439 45.100 -0.135 0.000 0.843 9 G HN 0.583 nan 8.290 nan 0.000 0.486 13 T N -0.737 113.995 114.554 0.296 0.000 2.976 13 T HA -0.108 4.242 4.350 0.000 0.000 0.257 13 T C 1.167 175.854 174.700 -0.021 0.000 1.051 13 T CA 1.344 63.526 62.100 0.138 0.000 1.141 13 T CB -0.106 68.861 68.868 0.166 0.000 0.881 13 T HN 0.420 nan 8.240 nan 0.000 0.461 14 W N 2.074 123.350 121.300 -0.041 0.000 2.338 14 W HA 0.057 4.717 4.660 0.000 0.000 0.304 14 W C 1.303 177.830 176.519 0.013 0.000 1.212 14 W CA 1.577 58.907 57.345 -0.025 0.000 1.264 14 W CB -0.295 29.186 29.460 0.036 0.000 1.142 14 W HN 0.371 nan 8.180 nan 0.000 0.512 15 G N -0.960 107.952 108.800 0.187 0.000 2.427 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.193 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.193 15 G C -0.422 174.625 174.900 0.245 0.000 1.086 15 G CA -0.438 44.771 45.100 0.181 0.000 0.818 15 G HN 0.306 nan 8.290 nan 0.000 0.490 16 W N 1.683 123.124 121.300 0.236 0.000 2.308 16 W HA 0.457 5.117 4.660 0.000 0.000 0.324 16 W C -0.095 176.325 176.519 -0.164 0.000 1.387 16 W CA -0.262 57.139 57.345 0.093 0.000 1.250 16 W CB 0.914 30.282 29.460 -0.154 0.000 1.257 16 W HN 0.226 nan 8.180 nan 0.000 0.554 17 V N 10.459 130.127 119.914 -0.410 0.000 2.427 17 V HA 0.050 4.171 4.120 0.000 0.000 0.268 17 V C -1.487 174.577 176.094 -0.049 0.000 1.046 17 V CA -1.403 60.545 62.300 -0.586 0.000 0.970 17 V CB 0.589 31.936 31.823 -0.793 0.000 1.001 17 V HN 0.373 nan 8.190 nan 0.000 0.476 18 P HA 0.217 nan 4.420 nan 0.000 0.271 18 P C -0.659 176.788 177.300 0.245 0.000 1.220 18 P CA 0.175 63.513 63.100 0.395 0.000 0.768 18 P CB 1.060 32.997 31.700 0.396 0.000 0.848 19 V N 0.015 120.110 119.914 0.301 0.000 2.876 19 V HA 0.381 4.501 4.120 0.000 0.000 0.312 19 V C 1.132 177.382 176.094 0.260 0.000 1.085 19 V CA -0.714 61.709 62.300 0.205 0.000 0.945 19 V CB 2.079 33.970 31.823 0.113 0.000 1.017 19 V HN 0.395 nan 8.190 nan 0.000 0.428 20 E N 1.317 121.637 120.200 0.201 0.000 2.204 20 E HA -0.150 4.200 4.350 0.000 0.000 0.194 20 E C 0.752 177.516 176.600 0.273 0.000 0.989 20 E CA 1.657 58.188 56.400 0.219 0.000 0.824 20 E CB 0.136 29.926 29.700 0.150 0.000 0.756 20 E HN 1.041 nan 8.360 nan 0.000 0.477 21 D N -1.111 119.424 120.400 0.225 0.000 2.325 21 D HA 0.082 4.722 4.640 0.000 0.000 0.225 21 D C 1.209 177.622 176.300 0.188 0.000 1.096 21 D CA 0.633 54.787 54.000 0.257 0.000 0.844 21 D CB 0.413 41.306 40.800 0.155 0.000 0.925 21 D HN 0.169 nan 8.370 nan 0.000 0.513 22 G N -0.012 108.905 108.800 0.196 0.000 3.757 22 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 22 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 22 G C 0.395 175.420 174.900 0.208 0.000 1.411 22 G CA 0.388 45.488 45.100 0.000 0.000 0.896 22 G HN 1.237 nan 8.290 nan 0.000 0.581 23 A N 0.473 123.326 122.820 0.055 0.000 2.612 23 A HA 0.825 5.145 4.320 0.000 0.000 0.293 23 A C -2.783 174.793 177.584 -0.013 0.000 1.075 23 A CA 0.062 52.156 52.037 0.094 0.000 0.680 23 A CB 1.311 20.411 19.000 0.166 0.000 1.279 23 A HN 0.781 nan 8.150 nan 0.000 0.411 24 P HA 0.688 nan 4.420 nan 0.000 0.278 24 P C -0.296 176.877 177.300 -0.212 0.000 1.266 24 P CA -0.042 62.983 63.100 -0.125 0.000 0.807 24 P CB 1.781 33.415 31.700 -0.110 0.000 1.094 25 T N -1.746 112.564 114.554 -0.406 0.000 2.654 25 T HA 0.408 4.758 4.350 0.000 0.000 0.289 25 T C -1.092 173.391 174.700 -0.361 0.000 1.062 25 T CA -0.493 61.331 62.100 -0.461 0.000 1.041 25 T CB 1.345 69.735 68.868 -0.797 0.000 1.417 25 T HN 0.472 nan 8.240 nan 0.000 0.510 26 E N 0.049 120.047 120.200 -0.337 0.000 2.404 26 E HA 0.515 4.866 4.350 0.000 0.000 0.264 26 E C -0.953 175.456 176.600 -0.319 0.000 0.946 26 E CA -1.004 55.270 56.400 -0.209 0.000 0.806 26 E CB 1.771 31.353 29.700 -0.197 0.000 1.334 26 E HN 0.353 nan 8.360 nan 0.000 0.429 27 R N 0.663 120.902 120.500 -0.435 0.000 2.349 27 R HA 0.260 4.600 4.340 0.000 0.000 0.299 27 R C -0.764 175.261 176.300 -0.458 0.000 1.027 27 R CA -0.464 55.158 56.100 -0.797 0.000 0.958 27 R CB 0.406 30.082 30.300 -1.040 0.000 1.047 27 R HN 0.298 nan 8.270 nan 0.000 0.468 28 F N 1.963 121.713 119.950 -0.333 0.000 2.595 28 F HA 0.047 4.574 4.527 0.000 0.000 0.359 28 F C 1.162 176.837 175.800 -0.209 0.000 1.147 28 F CA 0.621 58.507 58.000 -0.190 0.000 1.341 28 F CB 0.359 39.294 39.000 -0.108 0.000 1.104 28 F HN 0.579 nan 8.300 nan 0.000 0.603 29 A N 5.232 128.112 122.820 0.100 0.000 2.507 29 A HA 0.194 4.514 4.320 0.000 0.000 0.235 29 A C -1.415 176.153 177.584 -0.027 0.000 1.070 29 A CA -0.999 51.040 52.037 0.003 0.000 0.768 29 A CB -0.390 18.623 19.000 0.021 0.000 1.011 29 A HN 0.585 nan 8.150 nan 0.000 0.502 30 P HA -0.147 nan 4.420 nan 0.000 0.219 30 P C 0.368 177.634 177.300 -0.057 0.000 1.146 30 P CA 1.653 64.709 63.100 -0.073 0.000 0.808 30 P CB -0.068 31.594 31.700 -0.063 0.000 0.779 31 D N -1.589 118.790 120.400 -0.035 0.000 2.339 31 D HA -0.003 4.637 4.640 0.000 0.000 0.217 31 D C 1.389 177.670 176.300 -0.031 0.000 1.050 31 D CA 0.118 54.100 54.000 -0.029 0.000 0.856 31 D CB -0.632 40.158 40.800 -0.018 0.000 0.922 31 D HN 0.059 nan 8.370 nan 0.000 0.518 32 V N 0.220 120.112 119.914 -0.037 0.000 2.908 32 V HA 0.073 4.193 4.120 0.000 0.000 0.240 32 V C 1.207 177.215 176.094 -0.144 0.000 1.117 32 V CA 0.058 62.313 62.300 -0.074 0.000 1.133 32 V CB -0.199 31.608 31.823 -0.026 0.000 0.857 32 V HN 0.213 nan 8.190 nan 0.000 0.478 33 R N 2.023 122.458 120.500 -0.108 0.000 2.698 33 R HA -0.093 4.247 4.340 0.000 0.000 0.266 33 R C 1.385 177.639 176.300 -0.077 0.000 1.026 33 R CA 0.364 56.391 56.100 -0.120 0.000 1.102 33 R CB 0.168 30.392 30.300 -0.127 0.000 0.978 33 R HN 0.682 nan 8.270 nan 0.000 0.436 34 W N 2.764 124.053 121.300 -0.018 0.000 2.374 34 W HA -0.193 4.468 4.660 0.000 0.000 0.288 34 W C 1.042 177.557 176.519 -0.007 0.000 1.218 34 W CA 1.208 58.547 57.345 -0.009 0.000 1.245 34 W CB -1.142 28.344 29.460 0.044 0.000 1.126 34 W HN 0.728 nan 8.180 nan 0.000 0.545 35 T N -0.826 113.388 114.554 -0.567 0.000 2.788 35 T HA -0.048 4.302 4.350 0.000 0.000 0.268 35 T C 2.148 176.754 174.700 -0.157 0.000 1.044 35 T CA 1.775 63.590 62.100 -0.474 0.000 1.139 35 T CB -1.190 67.276 68.868 -0.670 0.000 0.867 35 T HN 0.216 nan 8.240 nan 0.000 0.454 36 G N 0.883 109.600 108.800 -0.138 0.000 2.403 36 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 36 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 36 G C 1.636 176.521 174.900 -0.024 0.000 1.154 36 G CA 0.688 45.745 45.100 -0.072 0.000 0.784 36 G HN 0.469 nan 8.290 nan 0.000 0.538 37 V N 0.897 120.814 119.914 0.005 0.000 2.295 37 V HA -0.162 3.958 4.120 0.000 0.000 0.246 37 V C 2.684 178.795 176.094 0.029 0.000 1.049 37 V CA 1.689 64.003 62.300 0.024 0.000 1.024 37 V CB -0.539 31.313 31.823 0.049 0.000 0.648 37 V HN 0.362 nan 8.190 nan 0.000 0.447 38 L N 1.073 122.342 121.223 0.077 0.000 1.990 38 L HA -0.173 4.167 4.340 0.000 0.000 0.213 38 L C 2.490 179.352 176.870 -0.013 0.000 1.072 38 L CA 2.588 57.460 54.840 0.052 0.000 0.755 38 L CB -1.121 41.033 42.059 0.159 0.000 0.889 38 L HN 0.234 nan 8.230 nan 0.000 0.432 39 A N -1.120 121.697 122.820 -0.006 0.000 1.917 39 A HA -0.293 4.027 4.320 0.000 0.000 0.219 39 A C 2.319 179.903 177.584 -0.001 0.000 1.182 39 A CA 1.980 54.014 52.037 -0.004 0.000 0.633 39 A CB -0.833 18.164 19.000 -0.006 0.000 0.819 39 A HN 0.680 nan 8.150 nan 0.000 0.448 40 Q N -0.846 118.951 119.800 -0.006 0.000 2.079 40 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 40 Q C 2.084 178.078 176.000 -0.010 0.000 0.974 40 Q CA 1.665 57.466 55.803 -0.004 0.000 0.840 40 Q CB -0.286 28.448 28.738 -0.007 0.000 0.898 40 Q HN 0.696 nan 8.270 nan 0.000 0.430 41 Q N 0.087 119.870 119.800 -0.028 0.000 2.119 41 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 41 Q C 2.316 178.274 176.000 -0.070 0.000 0.972 41 Q CA 0.822 56.596 55.803 -0.047 0.000 0.847 41 Q CB -0.065 28.635 28.738 -0.062 0.000 0.903 41 Q HN 0.407 nan 8.270 nan 0.000 0.433 42 L N -0.601 120.556 121.223 -0.110 0.000 2.131 42 L HA -0.006 4.335 4.340 0.000 0.000 0.206 42 L C 1.264 178.185 176.870 0.086 0.000 1.087 42 L CA 0.726 55.451 54.840 -0.192 0.000 0.767 42 L CB -0.564 41.221 42.059 -0.457 0.000 0.917 42 L HN 0.316 nan 8.230 nan 0.000 0.441 43 G N -0.749 108.109 108.800 0.097 0.000 2.741 43 G HA2 -0.274 3.686 3.960 0.000 0.000 0.222 43 G HA3 -0.274 3.686 3.960 0.000 0.000 0.222 43 G C 0.552 175.560 174.900 0.179 0.000 1.364 43 G CA -0.126 45.050 45.100 0.125 0.000 0.866 43 G HN 0.296 nan 8.290 nan 0.000 0.555 44 A N -1.129 121.755 122.820 0.108 0.000 2.172 44 A HA 0.177 4.497 4.320 0.000 0.000 0.216 44 A C 1.745 179.344 177.584 0.025 0.000 1.154 44 A CA 2.123 54.199 52.037 0.064 0.000 0.701 44 A CB -0.237 18.781 19.000 0.030 0.000 0.789 44 A HN 0.617 nan 8.150 nan 0.000 0.465 45 D N -1.156 119.250 120.400 0.010 0.000 2.363 45 D HA 0.148 4.788 4.640 0.000 0.000 0.226 45 D C -0.479 175.493 176.300 -0.547 0.000 1.020 45 D CA 0.645 54.492 54.000 -0.255 0.000 0.892 45 D CB -0.034 40.546 40.800 -0.367 0.000 0.900 45 D HN 0.454 nan 8.370 nan 0.000 0.531 46 F N -0.002 119.943 119.950 -0.009 0.000 2.576 46 F HA 0.324 4.851 4.527 0.000 0.000 0.313 46 F C 0.203 175.995 175.800 -0.012 0.000 1.078 46 F CA -1.170 56.824 58.000 -0.010 0.000 0.921 46 F CB 2.187 41.182 39.000 -0.007 0.000 1.232 46 F HN -0.402 nan 8.300 nan 0.000 0.459 47 E N 1.876 122.170 120.200 0.157 0.000 2.216 47 E HA 0.582 4.932 4.350 0.000 0.000 0.260 47 E C -1.895 174.745 176.600 0.066 0.000 0.880 47 E CA -0.582 55.865 56.400 0.079 0.000 0.765 47 E CB 1.846 31.565 29.700 0.031 0.000 1.174 47 E HN 0.457 nan 8.360 nan 0.000 0.417 48 V N 6.211 126.149 119.914 0.039 0.000 2.407 48 V HA 0.358 4.478 4.120 0.000 0.000 0.278 48 V C 0.041 176.114 176.094 -0.036 0.000 1.037 48 V CA -0.472 61.833 62.300 0.008 0.000 0.900 48 V CB 1.151 32.972 31.823 -0.003 0.000 0.983 48 V HN 0.632 nan 8.190 nan 0.000 0.459 49 I N 4.441 124.975 120.570 -0.061 0.000 2.330 49 I HA 0.351 4.521 4.170 0.000 0.000 0.289 49 I C 0.224 176.287 176.117 -0.089 0.000 1.001 49 I CA -0.210 61.013 61.300 -0.128 0.000 1.193 49 I CB 1.298 39.130 38.000 -0.281 0.000 1.345 49 I HN 0.596 nan 8.210 nan 0.000 0.461 50 E N 6.838 126.993 120.200 -0.075 0.000 2.044 50 E HA 0.212 4.562 4.350 0.000 0.000 0.282 50 E C -0.575 176.045 176.600 0.032 0.000 1.031 50 E CA -0.214 56.152 56.400 -0.057 0.000 0.824 50 E CB 0.846 30.493 29.700 -0.088 0.000 1.076 50 E HN 0.407 nan 8.360 nan 0.000 0.395 51 E N 2.487 122.735 120.200 0.079 0.000 3.786 51 E HA 0.190 4.540 4.350 0.000 0.000 0.215 51 E C -0.452 176.164 176.600 0.026 0.000 1.188 51 E CA -0.320 56.175 56.400 0.158 0.000 1.248 51 E CB 1.264 31.187 29.700 0.372 0.000 1.260 51 E HN 0.535 nan 8.360 nan 0.000 0.426 52 G N 1.284 110.111 108.800 0.046 0.000 2.335 52 G HA2 0.459 4.419 3.960 0.000 0.000 0.314 52 G HA3 0.459 4.419 3.960 0.000 0.000 0.314 52 G C -0.840 174.081 174.900 0.035 0.000 1.129 52 G CA -0.457 44.662 45.100 0.032 0.000 0.912 52 G HN 0.155 nan 8.290 nan 0.000 0.443 53 L N 2.689 123.830 121.223 -0.137 0.000 2.319 53 L HA 0.549 4.889 4.340 0.000 0.000 0.281 53 L C 0.383 177.150 176.870 -0.172 0.000 1.005 53 L CA -0.483 54.231 54.840 -0.210 0.000 0.828 53 L CB 1.500 43.389 42.059 -0.284 0.000 1.227 53 L HN 0.387 nan 8.230 nan 0.000 0.415 54 S N 4.269 119.833 115.700 -0.227 0.000 2.552 54 S HA 0.413 4.884 4.470 0.000 0.000 0.289 54 S C 1.167 175.730 174.600 -0.061 0.000 1.304 54 S CA 0.399 58.540 58.200 -0.099 0.000 1.063 54 S CB 0.640 63.798 63.200 -0.069 0.000 0.848 54 S HN 1.521 nan 8.310 nan 0.000 0.499 55 A N 1.660 124.470 122.820 -0.017 0.000 3.172 55 A HA -0.228 4.092 4.320 0.000 0.000 0.263 55 A C 0.706 178.302 177.584 0.019 0.000 1.215 55 A CA 1.267 53.321 52.037 0.027 0.000 1.065 55 A CB -1.844 17.198 19.000 0.070 0.000 1.148 55 A HN 0.808 nan 8.150 nan 0.000 0.904 56 R N 1.026 121.503 120.500 -0.039 0.000 2.570 56 R HA 0.380 4.720 4.340 0.000 0.000 0.277 56 R C 0.768 177.040 176.300 -0.047 0.000 1.039 56 R CA 0.915 56.976 56.100 -0.066 0.000 1.065 56 R CB 0.304 30.506 30.300 -0.162 0.000 0.964 56 R HN 0.757 nan 8.270 nan 0.000 0.428 57 T N -0.027 114.494 114.554 -0.056 0.000 2.923 57 T HA 0.170 4.520 4.350 0.000 0.000 0.281 57 T C 1.498 176.168 174.700 -0.050 0.000 0.995 57 T CA -0.191 61.844 62.100 -0.108 0.000 0.985 57 T CB 1.549 70.257 68.868 -0.266 0.000 1.114 57 T HN 0.722 nan 8.240 nan 0.000 0.548 58 T N -0.169 114.357 114.554 -0.047 0.000 2.614 58 T HA -0.101 4.250 4.350 0.000 0.000 0.263 58 T C 1.117 175.832 174.700 0.026 0.000 1.055 58 T CA 1.536 63.648 62.100 0.020 0.000 1.162 58 T CB -0.581 68.297 68.868 0.017 0.000 0.863 58 T HN 0.891 nan 8.240 nan 0.000 0.414 59 N N 0.021 118.704 118.700 -0.029 0.000 2.361 59 N HA 0.228 4.968 4.740 0.000 0.000 0.253 59 N C -1.139 174.348 175.510 -0.038 0.000 1.413 59 N CA -0.562 52.484 53.050 -0.006 0.000 0.821 59 N CB -0.425 38.067 38.487 0.008 0.000 1.380 59 N HN 0.527 nan 8.380 nan 0.000 0.493 60 I N 1.012 121.520 120.570 -0.104 0.000 2.465 60 I HA 0.423 4.593 4.170 0.000 0.000 0.291 60 I C -0.984 175.114 176.117 -0.031 0.000 1.014 60 I CA -0.452 60.781 61.300 -0.112 0.000 1.093 60 I CB 1.474 39.311 38.000 -0.272 0.000 1.267 60 I HN -0.056 nan 8.210 nan 0.000 0.431 61 D N 5.919 126.361 120.400 0.071 0.000 2.455 61 D HA 0.051 4.691 4.640 0.000 0.000 0.241 61 D C -0.492 175.978 176.300 0.284 0.000 1.138 61 D CA 0.418 54.499 54.000 0.136 0.000 0.877 61 D CB 0.654 41.524 40.800 0.117 0.000 1.187 61 D HN 0.419 nan 8.370 nan 0.000 0.451 62 D N 2.206 122.785 120.400 0.298 0.000 2.280 62 D HA 0.113 4.753 4.640 0.000 0.000 0.243 62 D C -1.596 174.822 176.300 0.197 0.000 1.129 62 D CA -1.927 52.314 54.000 0.402 0.000 0.848 62 D CB 1.769 42.800 40.800 0.386 0.000 1.107 62 D HN 0.039 nan 8.370 nan 0.000 0.471 63 P HA -0.100 nan 4.420 nan 0.000 0.225 63 P C 1.077 178.372 177.300 -0.009 0.000 1.148 63 P CA 0.936 64.056 63.100 0.033 0.000 0.779 63 P CB 0.057 31.741 31.700 -0.027 0.000 0.780 64 T N -5.220 109.320 114.554 -0.024 0.000 3.065 64 T HA 0.084 4.434 4.350 0.000 0.000 0.252 64 T C 0.344 175.050 174.700 0.010 0.000 1.099 64 T CA 0.096 62.176 62.100 -0.033 0.000 1.063 64 T CB -0.108 68.719 68.868 -0.068 0.000 0.948 64 T HN -0.058 nan 8.240 nan 0.000 0.506 65 D N 0.937 121.364 120.400 0.045 0.000 2.688 65 D HA 0.228 4.868 4.640 0.000 0.000 0.210 65 D C -2.582 173.754 176.300 0.060 0.000 1.333 65 D CA -1.574 52.453 54.000 0.046 0.000 0.920 65 D CB 2.331 43.161 40.800 0.051 0.000 1.554 65 D HN -0.119 nan 8.370 nan 0.000 0.579 66 P HA 0.079 nan 4.420 nan 0.000 0.245 66 P C 0.732 178.067 177.300 0.059 0.000 1.212 66 P CA 0.144 63.278 63.100 0.057 0.000 0.774 66 P CB 0.400 32.128 31.700 0.047 0.000 0.999 67 R N -0.399 120.128 120.500 0.045 0.000 2.310 67 R HA 0.236 4.576 4.340 0.000 0.000 0.202 67 R C 1.685 177.990 176.300 0.009 0.000 0.933 67 R CA 0.266 56.384 56.100 0.030 0.000 1.054 67 R CB -0.184 30.116 30.300 0.000 0.000 0.985 67 R HN 0.257 nan 8.270 nan 0.000 0.489 68 L N 0.341 121.583 121.223 0.033 0.000 2.640 68 L HA 0.150 4.490 4.340 0.000 0.000 0.230 68 L C 0.425 177.310 176.870 0.024 0.000 1.123 68 L CA -0.284 54.566 54.840 0.017 0.000 0.900 68 L CB -0.074 42.023 42.059 0.063 0.000 1.146 68 L HN 0.056 nan 8.230 nan 0.000 0.484 69 N N 1.355 120.087 118.700 0.054 0.000 2.415 69 N HA 0.069 4.809 4.740 0.000 0.000 0.246 69 N C 1.102 176.680 175.510 0.115 0.000 1.078 69 N CA 0.269 53.358 53.050 0.064 0.000 0.942 69 N CB 1.842 40.374 38.487 0.074 0.000 1.140 69 N HN 0.127 nan 8.380 nan 0.000 0.501 70 G N 3.123 111.995 108.800 0.121 0.000 2.440 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 70 G C 1.263 176.371 174.900 0.348 0.000 1.154 70 G CA 1.006 46.277 45.100 0.284 0.000 0.767 70 G HN 0.683 nan 8.290 nan 0.000 0.552 71 A N 0.485 123.425 122.820 0.199 0.000 2.067 71 A HA 0.123 4.443 4.320 0.000 0.000 0.219 71 A C 2.618 180.277 177.584 0.125 0.000 1.158 71 A CA 1.949 54.066 52.037 0.133 0.000 0.661 71 A CB -0.341 18.706 19.000 0.078 0.000 0.801 71 A HN 0.292 nan 8.150 nan 0.000 0.452 72 S N -2.154 113.636 115.700 0.149 0.000 2.423 72 S HA -0.099 4.371 4.470 0.000 0.000 0.231 72 S C 1.646 176.358 174.600 0.188 0.000 1.014 72 S CA 1.365 59.649 58.200 0.140 0.000 0.965 72 S CB -0.348 62.934 63.200 0.137 0.000 0.785 72 S HN 0.771 nan 8.310 nan 0.000 0.495 73 Y N 0.628 120.995 120.300 0.112 0.000 2.522 73 Y HA 0.288 4.838 4.550 0.000 0.000 0.277 73 Y C 1.793 177.735 175.900 0.070 0.000 1.104 73 Y CA 0.019 58.197 58.100 0.129 0.000 1.260 73 Y CB -0.169 38.426 38.460 0.226 0.000 1.151 73 Y HN 0.130 nan 8.280 nan 0.000 0.539 74 L N 1.726 123.049 121.223 0.167 0.000 2.012 74 L HA -0.045 4.296 4.340 0.000 0.000 0.210 74 L C -1.019 175.753 176.870 -0.164 0.000 1.073 74 L CA 2.059 56.785 54.840 -0.190 0.000 0.748 74 L CB -1.562 40.228 42.059 -0.448 0.000 0.891 74 L HN 0.039 nan 8.230 nan 0.000 0.431 75 P HA -0.116 nan 4.420 nan 0.000 0.215 75 P C 1.818 179.055 177.300 -0.106 0.000 1.153 75 P CA 1.796 64.844 63.100 -0.085 0.000 0.853 75 P CB -0.023 31.648 31.700 -0.048 0.000 0.788 76 S N -1.316 114.300 115.700 -0.141 0.000 2.382 76 S HA -0.186 4.284 4.470 0.000 0.000 0.228 76 S C 2.101 176.563 174.600 -0.230 0.000 1.027 76 S CA 1.252 59.341 58.200 -0.184 0.000 0.991 76 S CB -1.459 61.603 63.200 -0.230 0.000 0.823 76 S HN 0.284 nan 8.310 nan 0.000 0.469 77 C N 1.730 120.869 119.300 -0.268 0.000 2.432 77 C HA 0.033 4.493 4.460 0.000 0.000 0.277 77 C C 2.432 177.400 174.990 -0.036 0.000 1.249 77 C CA 0.530 59.459 59.018 -0.148 0.000 1.725 77 C CB -1.558 26.186 27.740 0.007 0.000 2.028 77 C HN 0.563 nan 8.230 nan 0.000 0.477 78 L N 1.264 122.452 121.223 -0.058 0.000 2.012 78 L HA -0.107 4.233 4.340 0.000 0.000 0.210 78 L C 2.985 179.843 176.870 -0.020 0.000 1.073 78 L CA 1.856 56.686 54.840 -0.018 0.000 0.748 78 L CB -0.764 41.266 42.059 -0.048 0.000 0.891 78 L HN 0.434 nan 8.230 nan 0.000 0.431 79 A N -0.895 121.891 122.820 -0.056 0.000 2.014 79 A HA -0.144 4.176 4.320 0.000 0.000 0.218 79 A C 2.335 179.873 177.584 -0.077 0.000 1.163 79 A CA 1.903 53.914 52.037 -0.044 0.000 0.652 79 A CB -0.734 18.238 19.000 -0.047 0.000 0.808 79 A HN 0.375 nan 8.150 nan 0.000 0.449 80 T N -0.678 113.776 114.554 -0.167 0.000 2.746 80 T HA -0.122 4.229 4.350 0.000 0.000 0.267 80 T C 1.555 176.067 174.700 -0.314 0.000 1.039 80 T CA 1.621 63.539 62.100 -0.304 0.000 1.142 80 T CB -0.348 68.206 68.868 -0.524 0.000 0.866 80 T HN 0.626 nan 8.240 nan 0.000 0.444 81 H N 0.021 119.086 119.070 -0.008 0.000 2.551 81 H HA 0.356 4.912 4.556 0.000 0.000 0.271 81 H C 0.637 175.941 175.328 -0.041 0.000 0.984 81 H CA -0.201 55.842 56.048 -0.009 0.000 1.164 81 H CB -0.237 29.531 29.762 0.009 0.000 1.437 81 H HN 0.302 nan 8.280 nan 0.000 0.550 82 L N 3.681 124.927 121.223 0.038 0.000 2.529 82 L HA 0.019 4.360 4.340 0.000 0.000 0.287 82 L C -1.632 175.141 176.870 -0.162 0.000 1.241 82 L CA -1.266 53.540 54.840 -0.056 0.000 0.857 82 L CB 0.037 42.124 42.059 0.046 0.000 1.113 82 L HN -0.003 nan 8.230 nan 0.000 0.504 83 P HA 0.314 nan 4.420 nan 0.000 0.279 83 P C -1.075 176.063 177.300 -0.270 0.000 1.239 83 P CA -0.232 62.447 63.100 -0.701 0.000 0.789 83 P CB 1.237 32.221 31.700 -1.194 0.000 0.933 84 L N 1.998 123.122 121.223 -0.165 0.000 2.401 84 L HA 0.378 4.718 4.340 0.000 0.000 0.266 84 L C 0.925 177.772 176.870 -0.037 0.000 0.991 84 L CA -0.505 54.298 54.840 -0.062 0.000 0.818 84 L CB 2.466 44.519 42.059 -0.009 0.000 1.321 84 L HN 0.281 nan 8.230 nan 0.000 0.413 85 D N 1.268 121.664 120.400 -0.006 0.000 2.379 85 D HA 0.196 4.836 4.640 0.000 0.000 0.218 85 D C -0.363 175.961 176.300 0.038 0.000 1.006 85 D CA 0.747 54.757 54.000 0.017 0.000 0.893 85 D CB 1.612 42.429 40.800 0.029 0.000 1.019 85 D HN 0.100 nan 8.370 nan 0.000 0.503 86 L N 0.777 122.029 121.223 0.048 0.000 2.505 86 L HA 0.319 4.659 4.340 0.000 0.000 0.259 86 L C -1.814 175.093 176.870 0.061 0.000 0.952 86 L CA -0.694 54.179 54.840 0.055 0.000 0.840 86 L CB 2.443 44.541 42.059 0.065 0.000 1.358 86 L HN -0.345 nan 8.230 nan 0.000 0.409 87 V N 5.695 125.648 119.914 0.065 0.000 2.409 87 V HA 0.508 4.628 4.120 0.000 0.000 0.291 87 V C -0.007 176.154 176.094 0.111 0.000 1.020 87 V CA -0.415 61.937 62.300 0.086 0.000 0.848 87 V CB 1.496 33.354 31.823 0.058 0.000 0.990 87 V HN 0.584 nan 8.190 nan 0.000 0.430 88 I N 6.074 126.737 120.570 0.155 0.000 2.315 88 I HA 0.446 4.616 4.170 0.000 0.000 0.291 88 I C -0.449 175.815 176.117 0.245 0.000 1.006 88 I CA -0.159 61.248 61.300 0.179 0.000 1.265 88 I CB 1.143 39.268 38.000 0.209 0.000 1.387 88 I HN 0.446 nan 8.210 nan 0.000 0.475 89 I N 7.307 128.006 120.570 0.215 0.000 2.382 89 I HA 0.382 4.552 4.170 0.000 0.000 0.285 89 I C -0.335 175.916 176.117 0.223 0.000 1.007 89 I CA -0.320 61.134 61.300 0.256 0.000 1.142 89 I CB 1.546 39.675 38.000 0.215 0.000 1.289 89 I HN 0.572 nan 8.210 nan 0.000 0.453 90 M N 8.450 128.198 119.600 0.248 0.000 2.018 90 M HA 0.600 5.080 4.480 0.000 0.000 0.311 90 M C -1.879 174.541 176.300 0.200 0.000 0.928 90 M CA -0.210 55.229 55.300 0.231 0.000 0.911 90 M CB 0.821 33.563 32.600 0.236 0.000 1.447 90 M HN 0.547 nan 8.290 nan 0.000 0.407 91 L N 2.584 123.935 121.223 0.214 0.000 2.479 91 L HA 0.838 5.178 4.340 0.000 0.000 0.255 91 L C 0.529 177.540 176.870 0.235 0.000 1.026 91 L CA -0.402 54.536 54.840 0.163 0.000 0.842 91 L CB 2.598 44.728 42.059 0.118 0.000 1.444 91 L HN 0.828 nan 8.230 nan 0.000 0.409 92 G N -0.744 108.142 108.800 0.144 0.000 2.624 92 G HA2 -0.215 3.745 3.960 0.000 0.000 0.190 92 G HA3 -0.215 3.745 3.960 0.000 0.000 0.190 92 G C 0.749 175.680 174.900 0.052 0.000 1.008 92 G CA 0.295 45.473 45.100 0.131 0.000 0.731 92 G HN 0.527 nan 8.290 nan 0.000 0.478 93 T N 1.572 116.152 114.554 0.044 0.000 2.708 93 T HA -0.091 4.259 4.350 0.000 0.000 0.266 93 T C 2.171 176.951 174.700 0.134 0.000 1.037 93 T CA 1.540 63.664 62.100 0.040 0.000 1.146 93 T CB -0.270 68.579 68.868 -0.032 0.000 0.865 93 T HN 0.376 nan 8.240 nan 0.000 0.435 94 N N 1.290 120.043 118.700 0.088 0.000 2.244 94 N HA -0.098 4.642 4.740 0.000 0.000 0.183 94 N C 1.325 176.852 175.510 0.029 0.000 1.016 94 N CA 1.168 54.269 53.050 0.085 0.000 0.866 94 N CB -0.337 38.187 38.487 0.061 0.000 0.980 94 N HN 0.444 nan 8.380 nan 0.000 0.430 95 D N -0.418 119.934 120.400 -0.080 0.000 2.265 95 D HA -0.111 4.529 4.640 0.000 0.000 0.208 95 D C 1.827 178.118 176.300 -0.015 0.000 0.977 95 D CA 1.154 55.033 54.000 -0.201 0.000 0.871 95 D CB -0.306 40.391 40.800 -0.172 0.000 0.925 95 D HN 0.404 nan 8.370 nan 0.000 0.485 96 T N -2.208 112.368 114.554 0.036 0.000 3.148 96 T HA 0.025 4.375 4.350 0.000 0.000 0.253 96 T C 0.753 175.453 174.700 0.001 0.000 1.134 96 T CA -0.216 61.913 62.100 0.048 0.000 1.051 96 T CB -0.085 68.830 68.868 0.079 0.000 0.959 96 T HN -0.076 nan 8.240 nan 0.000 0.525 97 K N 0.899 121.209 120.400 -0.150 0.000 2.436 97 K HA 0.410 4.730 4.320 0.000 0.000 0.275 97 K C 1.579 177.925 176.600 -0.424 0.000 0.999 97 K CA 0.075 56.040 56.287 -0.536 0.000 0.980 97 K CB 0.564 32.464 32.500 -0.999 0.000 0.919 97 K HN 0.204 nan 8.250 nan 0.000 0.484 98 A N 3.248 125.874 122.820 -0.324 0.000 1.948 98 A HA -0.229 4.091 4.320 0.000 0.000 0.220 98 A C 1.886 179.387 177.584 -0.137 0.000 1.177 98 A CA 1.734 53.675 52.037 -0.161 0.000 0.636 98 A CB -0.887 18.052 19.000 -0.102 0.000 0.815 98 A HN 0.885 nan 8.150 nan 0.000 0.449 99 Y N -3.372 116.763 120.300 -0.275 0.000 2.497 99 Y HA 0.086 4.636 4.550 0.000 0.000 0.292 99 Y C 1.716 177.458 175.900 -0.264 0.000 1.137 99 Y CA 0.639 58.560 58.100 -0.299 0.000 1.285 99 Y CB -0.902 37.318 38.460 -0.399 0.000 0.991 99 Y HN 0.217 nan 8.280 nan 0.000 0.556 100 F N 0.722 120.562 119.950 -0.183 0.000 2.456 100 F HA 0.139 4.666 4.527 0.000 0.000 0.298 100 F C 0.940 176.707 175.800 -0.056 0.000 1.104 100 F CA 0.453 58.388 58.000 -0.108 0.000 1.435 100 F CB -0.104 38.774 39.000 -0.203 0.000 1.078 100 F HN -0.159 nan 8.300 nan 0.000 0.546 101 R N 0.739 121.292 120.500 0.088 0.000 3.416 101 R HA -0.197 4.143 4.340 0.000 0.000 0.263 101 R C -0.476 175.857 176.300 0.054 0.000 1.053 101 R CA 0.264 56.397 56.100 0.053 0.000 0.705 101 R CB -1.808 28.521 30.300 0.048 0.000 1.124 101 R HN 0.283 nan 8.270 nan 0.000 0.444 102 R N 0.474 121.007 120.500 0.055 0.000 2.428 102 R HA 0.267 4.607 4.340 0.000 0.000 0.294 102 R C 0.766 177.071 176.300 0.007 0.000 1.000 102 R CA -0.043 56.072 56.100 0.025 0.000 0.960 102 R CB 1.333 31.635 30.300 0.003 0.000 1.076 102 R HN 0.212 nan 8.270 nan 0.000 0.475 103 T N -0.465 114.089 114.554 0.001 0.000 2.847 103 T HA 0.215 4.565 4.350 0.000 0.000 0.279 103 T C -1.865 172.829 174.700 -0.011 0.000 0.984 103 T CA -1.769 60.326 62.100 -0.008 0.000 0.988 103 T CB 1.323 70.186 68.868 -0.009 0.000 1.040 103 T HN 0.225 nan 8.240 nan 0.000 0.528 104 P HA -0.084 nan 4.420 nan 0.000 0.216 104 P C 1.697 178.997 177.300 0.001 0.000 1.150 104 P CA 0.405 63.490 63.100 -0.026 0.000 0.843 104 P CB -0.075 31.596 31.700 -0.050 0.000 0.787 105 L N 0.093 121.312 121.223 -0.007 0.000 2.012 105 L HA -0.187 4.153 4.340 0.000 0.000 0.210 105 L C 1.586 178.460 176.870 0.007 0.000 1.073 105 L CA 2.122 56.960 54.840 -0.003 0.000 0.748 105 L CB -1.453 40.593 42.059 -0.020 0.000 0.891 105 L HN -0.127 nan 8.230 nan 0.000 0.431 106 D N -0.140 120.260 120.400 0.001 0.000 2.133 106 D HA -0.220 4.420 4.640 0.000 0.000 0.195 106 D C 2.296 178.602 176.300 0.010 0.000 0.997 106 D CA 2.088 56.087 54.000 -0.001 0.000 0.840 106 D CB -0.172 40.625 40.800 -0.006 0.000 0.947 106 D HN 0.493 nan 8.370 nan 0.000 0.452 107 I N 0.972 121.561 120.570 0.032 0.000 2.286 107 I HA -0.192 3.978 4.170 0.000 0.000 0.245 107 I C 2.515 178.729 176.117 0.162 0.000 1.104 107 I CA 0.854 62.199 61.300 0.076 0.000 1.397 107 I CB -0.266 37.783 38.000 0.081 0.000 1.072 107 I HN -0.090 nan 8.210 nan 0.000 0.417 108 A N 1.101 124.041 122.820 0.199 0.000 1.933 108 A HA -0.152 4.168 4.320 0.000 0.000 0.218 108 A C 2.309 179.914 177.584 0.035 0.000 1.175 108 A CA 1.398 53.547 52.037 0.188 0.000 0.628 108 A CB -0.805 18.300 19.000 0.175 0.000 0.814 108 A HN 0.381 nan 8.150 nan 0.000 0.444 109 L N -0.818 120.416 121.223 0.018 0.000 2.083 109 L HA -0.114 4.226 4.340 0.000 0.000 0.209 109 L C 2.833 179.698 176.870 -0.008 0.000 1.083 109 L CA 1.040 55.875 54.840 -0.009 0.000 0.752 109 L CB -0.742 41.309 42.059 -0.013 0.000 0.899 109 L HN 0.485 nan 8.230 nan 0.000 0.433 110 G N -0.344 108.455 108.800 -0.001 0.000 2.418 110 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 110 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 110 G C 1.555 176.448 174.900 -0.012 0.000 1.158 110 G CA 0.927 46.024 45.100 -0.004 0.000 0.771 110 G HN 0.200 nan 8.290 nan 0.000 0.545 111 M N 2.337 121.909 119.600 -0.046 0.000 2.149 111 M HA -0.095 4.385 4.480 0.000 0.000 0.261 111 M C 2.736 178.982 176.300 -0.090 0.000 1.064 111 M CA 2.078 57.298 55.300 -0.134 0.000 1.102 111 M CB -0.464 31.870 32.600 -0.444 0.000 1.369 111 M HN 0.325 nan 8.290 nan 0.000 0.408 112 S N -1.110 114.554 115.700 -0.060 0.000 2.382 112 S HA -0.106 4.364 4.470 0.000 0.000 0.228 112 S C 1.872 176.469 174.600 -0.004 0.000 1.027 112 S CA 1.436 59.621 58.200 -0.024 0.000 0.991 112 S CB -1.280 61.914 63.200 -0.010 0.000 0.823 112 S HN 0.368 nan 8.310 nan 0.000 0.469 113 V N 2.280 122.192 119.914 -0.003 0.000 2.295 113 V HA -0.122 3.998 4.120 0.000 0.000 0.246 113 V C 2.604 178.702 176.094 0.006 0.000 1.049 113 V CA 1.922 64.226 62.300 0.007 0.000 1.024 113 V CB -0.845 30.985 31.823 0.012 0.000 0.648 113 V HN 0.498 nan 8.190 nan 0.000 0.447 114 L N -0.611 120.617 121.223 0.008 0.000 2.046 114 L HA -0.144 4.196 4.340 0.000 0.000 0.208 114 L C 2.499 179.364 176.870 -0.008 0.000 1.077 114 L CA 1.082 55.925 54.840 0.006 0.000 0.747 114 L CB -0.844 41.244 42.059 0.049 0.000 0.896 114 L HN 0.186 nan 8.230 nan 0.000 0.432 115 V N -0.261 119.651 119.914 -0.004 0.000 2.287 115 V HA -0.319 3.801 4.120 0.000 0.000 0.248 115 V C 2.597 178.696 176.094 0.008 0.000 1.053 115 V CA 2.525 64.828 62.300 0.005 0.000 1.027 115 V CB -0.861 30.967 31.823 0.009 0.000 0.646 115 V HN 0.483 nan 8.190 nan 0.000 0.447 116 T N -0.710 113.850 114.554 0.010 0.000 2.788 116 T HA -0.251 4.099 4.350 0.000 0.000 0.268 116 T C 1.915 176.616 174.700 0.001 0.000 1.044 116 T CA 1.581 63.688 62.100 0.012 0.000 1.139 116 T CB -0.264 68.615 68.868 0.018 0.000 0.867 116 T HN 0.566 nan 8.240 nan 0.000 0.454 117 Q N 0.210 120.005 119.800 -0.009 0.000 2.124 117 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 117 Q C 2.536 178.519 176.000 -0.029 0.000 0.977 117 Q CA 1.129 56.918 55.803 -0.023 0.000 0.850 117 Q CB -0.346 28.367 28.738 -0.041 0.000 0.901 117 Q HN 0.368 nan 8.270 nan 0.000 0.429 118 V N 1.031 120.928 119.914 -0.028 0.000 2.307 118 V HA -0.245 3.875 4.120 0.000 0.000 0.245 118 V C 2.149 178.242 176.094 -0.001 0.000 1.045 118 V CA 1.514 63.803 62.300 -0.019 0.000 1.024 118 V CB -0.505 31.312 31.823 -0.010 0.000 0.651 118 V HN 0.353 nan 8.190 nan 0.000 0.449 119 L N 0.763 121.989 121.223 0.005 0.000 2.191 119 L HA -0.121 4.220 4.340 0.000 0.000 0.212 119 L C 2.259 179.135 176.870 0.009 0.000 1.103 119 L CA 1.895 56.742 54.840 0.011 0.000 0.769 119 L CB -0.837 41.230 42.059 0.014 0.000 0.908 119 L HN 0.583 nan 8.230 nan 0.000 0.438 120 T N -4.897 109.660 114.554 0.005 0.000 3.206 120 T HA 0.059 4.409 4.350 0.000 0.000 0.253 120 T C 1.425 176.128 174.700 0.004 0.000 1.042 120 T CA 0.324 62.427 62.100 0.005 0.000 0.931 120 T CB 0.025 68.895 68.868 0.004 0.000 1.029 120 T HN 0.296 nan 8.240 nan 0.000 0.564 121 S N 0.546 116.249 115.700 0.005 0.000 2.593 121 S HA 0.528 4.998 4.470 0.000 0.000 0.217 121 S C 1.158 175.771 174.600 0.021 0.000 0.966 121 S CA -0.238 57.965 58.200 0.005 0.000 0.914 121 S CB -0.421 62.778 63.200 -0.003 0.000 0.776 121 S HN 0.759 nan 8.310 nan 0.000 0.523 122 A N 0.911 123.747 122.820 0.027 0.000 2.561 122 A HA 0.484 4.804 4.320 0.000 0.000 0.234 122 A C 1.629 179.237 177.584 0.040 0.000 1.055 122 A CA 0.458 52.520 52.037 0.042 0.000 0.756 122 A CB -1.041 17.979 19.000 0.034 0.000 0.986 122 A HN 1.540 nan 8.150 nan 0.000 0.505 123 G N 1.288 110.125 108.800 0.062 0.000 2.417 123 G HA2 0.059 4.019 3.960 0.000 0.000 0.233 123 G HA3 0.059 4.019 3.960 0.000 0.000 0.233 123 G C 1.885 176.814 174.900 0.049 0.000 1.103 123 G CA 1.000 46.126 45.100 0.043 0.000 0.647 123 G HN 2.943 nan 8.290 nan 0.000 0.512 124 G N -0.890 107.936 108.800 0.043 0.000 2.634 124 G HA2 -0.080 3.880 3.960 0.000 0.000 0.309 124 G HA3 -0.080 3.880 3.960 0.000 0.000 0.309 124 G C 0.394 175.302 174.900 0.013 0.000 1.265 124 G CA 1.494 46.612 45.100 0.030 0.000 0.998 124 G HN 1.664 nan 8.290 nan 0.000 0.551 125 V N 1.685 121.605 119.914 0.010 0.000 2.304 125 V HA 0.560 4.680 4.120 0.000 0.000 0.269 125 V C 1.381 177.474 176.094 -0.002 0.000 1.036 125 V CA 1.103 63.402 62.300 -0.002 0.000 0.840 125 V CB -0.040 31.778 31.823 -0.009 0.000 1.036 125 V HN 2.629 nan 8.190 nan 0.000 0.466 126 G N 3.764 112.557 108.800 -0.011 0.000 2.143 126 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 126 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 126 G C 0.336 175.207 174.900 -0.048 0.000 0.991 126 G CA 0.488 45.573 45.100 -0.025 0.000 0.689 126 G HN 1.061 nan 8.290 nan 0.000 0.522 127 T N -3.265 111.258 114.554 -0.051 0.000 2.949 127 T HA 0.665 5.015 4.350 0.000 0.000 0.287 127 T C 1.328 175.930 174.700 -0.164 0.000 1.034 127 T CA 0.791 62.808 62.100 -0.138 0.000 1.018 127 T CB 1.734 70.540 68.868 -0.103 0.000 1.135 127 T HN 0.868 nan 8.240 nan 0.000 0.532 128 T N -1.406 112.954 114.554 -0.324 0.000 3.122 128 T HA 0.259 4.609 4.350 0.000 0.000 0.250 128 T C 0.077 174.682 174.700 -0.159 0.000 1.067 128 T CA -0.373 61.589 62.100 -0.230 0.000 0.966 128 T CB -0.977 67.748 68.868 -0.238 0.000 1.002 128 T HN 0.643 nan 8.240 nan 0.000 0.542 129 Y N 2.969 123.269 120.300 -0.000 0.000 2.304 129 Y HA 0.396 4.946 4.550 0.000 0.000 0.327 129 Y C -1.758 174.144 175.900 0.003 0.000 1.209 129 Y CA -2.791 55.311 58.100 0.003 0.000 1.299 129 Y CB 0.791 39.254 38.460 0.006 0.000 1.249 129 Y HN 0.082 nan 8.280 nan 0.000 0.519 130 P HA 0.164 nan 4.420 nan 0.000 0.276 130 P C -1.000 176.348 177.300 0.079 0.000 1.261 130 P CA -0.479 62.681 63.100 0.099 0.000 0.800 130 P CB 0.795 32.540 31.700 0.076 0.000 1.066 131 A N 1.993 124.843 122.820 0.051 0.000 2.445 131 A HA 0.424 4.745 4.320 0.000 0.000 0.242 131 A C -1.809 175.793 177.584 0.030 0.000 1.075 131 A CA -0.960 51.098 52.037 0.036 0.000 0.777 131 A CB -1.360 17.656 19.000 0.026 0.000 1.013 131 A HN 0.459 nan 8.150 nan 0.000 0.493 132 P HA 0.218 nan 4.420 nan 0.000 0.274 132 P C -0.499 176.818 177.300 0.027 0.000 1.246 132 P CA -0.344 62.769 63.100 0.023 0.000 0.795 132 P CB 0.569 32.281 31.700 0.020 0.000 1.006 133 K N -0.300 120.119 120.400 0.032 0.000 2.149 133 K HA 0.395 4.715 4.320 0.000 0.000 0.245 133 K C -0.245 176.379 176.600 0.040 0.000 1.024 133 K CA -0.526 55.782 56.287 0.035 0.000 0.899 133 K CB 0.428 32.950 32.500 0.037 0.000 1.038 133 K HN 0.171 nan 8.250 nan 0.000 0.496 134 V N 2.233 122.174 119.914 0.045 0.000 2.735 134 V HA 0.452 4.572 4.120 0.000 0.000 0.310 134 V C -1.780 174.352 176.094 0.064 0.000 1.061 134 V CA -0.985 61.347 62.300 0.054 0.000 0.913 134 V CB 1.820 33.671 31.823 0.048 0.000 1.005 134 V HN 0.515 nan 8.190 nan 0.000 0.428 135 L N 6.721 127.988 121.223 0.073 0.000 2.343 135 L HA 0.655 4.995 4.340 0.000 0.000 0.278 135 L C -0.745 176.186 176.870 0.102 0.000 0.996 135 L CA -0.053 54.835 54.840 0.079 0.000 0.831 135 L CB 1.791 43.877 42.059 0.046 0.000 1.232 135 L HN 0.471 nan 8.230 nan 0.000 0.413 136 V N 5.982 125.976 119.914 0.133 0.000 2.488 136 V HA 0.399 4.519 4.120 0.000 0.000 0.277 136 V C -0.158 176.043 176.094 0.180 0.000 1.046 136 V CA -0.370 62.026 62.300 0.159 0.000 0.986 136 V CB 1.349 33.292 31.823 0.199 0.000 0.989 136 V HN 0.526 nan 8.190 nan 0.000 0.475 137 V N 4.732 124.755 119.914 0.182 0.000 2.407 137 V HA 0.369 4.489 4.120 0.000 0.000 0.291 137 V C 0.221 176.499 176.094 0.308 0.000 1.018 137 V CA -0.613 61.768 62.300 0.136 0.000 0.842 137 V CB 2.024 33.911 31.823 0.106 0.000 0.996 137 V HN 0.969 nan 8.190 nan 0.000 0.426 138 S N 6.640 122.525 115.700 0.308 0.000 2.528 138 S HA 0.477 4.947 4.470 0.000 0.000 0.277 138 S C -2.143 172.491 174.600 0.056 0.000 1.297 138 S CA -1.102 57.237 58.200 0.233 0.000 1.052 138 S CB 0.983 64.259 63.200 0.127 0.000 0.917 138 S HN 0.607 nan 8.310 nan 0.000 0.492 139 P HA 0.346 nan 4.420 nan 0.000 0.274 139 P C -2.766 174.529 177.300 -0.008 0.000 1.246 139 P CA -1.635 61.497 63.100 0.054 0.000 0.795 139 P CB -0.794 30.943 31.700 0.061 0.000 1.006 140 P HA 0.265 nan 4.420 nan 0.000 0.272 140 P C -2.354 174.917 177.300 -0.048 0.000 1.230 140 P CA -1.399 61.680 63.100 -0.035 0.000 0.788 140 P CB -1.348 30.340 31.700 -0.019 0.000 0.949 141 P HA 0.068 nan 4.420 nan 0.000 0.267 141 P C -0.118 177.120 177.300 -0.104 0.000 1.200 141 P CA 0.235 63.281 63.100 -0.090 0.000 0.772 141 P CB 0.264 31.914 31.700 -0.083 0.000 0.855 142 L N 1.249 122.382 121.223 -0.151 0.000 2.479 142 L HA 0.355 4.695 4.340 0.000 0.000 0.270 142 L C 0.937 177.716 176.870 -0.152 0.000 1.236 142 L CA 0.127 54.839 54.840 -0.214 0.000 0.823 142 L CB -0.063 41.804 42.059 -0.321 0.000 1.098 142 L HN 0.428 nan 8.230 nan 0.000 0.500 143 A N 2.005 124.730 122.820 -0.158 0.000 2.437 143 A HA 0.806 5.126 4.320 0.000 0.000 0.292 143 A C -2.597 174.933 177.584 -0.091 0.000 1.173 143 A CA -1.699 50.279 52.037 -0.097 0.000 0.785 143 A CB 0.935 19.895 19.000 -0.067 0.000 1.351 143 A HN 0.437 nan 8.150 nan 0.000 0.431 144 P HA 0.261 nan 4.420 nan 0.000 0.266 144 P C -0.868 176.425 177.300 -0.011 0.000 1.195 144 P CA 0.767 63.854 63.100 -0.022 0.000 0.768 144 P CB 0.219 31.917 31.700 -0.003 0.000 0.838 145 M N 5.379 124.989 119.600 0.016 0.000 2.181 145 M HA 0.297 4.777 4.480 0.000 0.000 0.323 145 M C -1.800 174.577 176.300 0.129 0.000 1.004 145 M CA -1.711 53.631 55.300 0.070 0.000 0.941 145 M CB 2.319 34.967 32.600 0.080 0.000 1.579 145 M HN 0.190 nan 8.290 nan 0.000 0.427 146 P HA -0.057 nan 4.420 nan 0.000 0.231 146 P C -0.146 177.257 177.300 0.173 0.000 1.168 146 P CA 0.901 64.087 63.100 0.143 0.000 0.779 146 P CB 0.117 31.895 31.700 0.129 0.000 0.844 147 H N 0.428 119.628 119.070 0.218 0.000 2.620 147 H HA 0.146 4.702 4.556 0.000 0.000 0.313 147 H C -1.642 173.809 175.328 0.204 0.000 1.075 147 H CA -1.882 54.295 56.048 0.215 0.000 1.397 147 H CB 1.388 31.307 29.762 0.261 0.000 1.446 147 H HN -0.145 nan 8.280 nan 0.000 0.493 148 P HA -0.179 nan 4.420 nan 0.000 0.217 148 P C 1.718 179.229 177.300 0.353 0.000 1.148 148 P CA 1.184 64.387 63.100 0.172 0.000 0.828 148 P CB -0.026 31.708 31.700 0.056 0.000 0.783 149 W N -0.827 120.704 121.300 0.384 0.000 2.409 149 W HA -0.094 4.566 4.660 0.000 0.000 0.299 149 W C 1.673 178.317 176.519 0.208 0.000 1.203 149 W CA 0.879 58.335 57.345 0.185 0.000 1.298 149 W CB -0.721 28.749 29.460 0.016 0.000 1.127 149 W HN -0.071 nan 8.180 nan 0.000 0.528 150 F N 1.194 121.282 119.950 0.231 0.000 2.171 150 F HA -0.272 4.255 4.527 0.000 0.000 0.300 150 F C 2.682 178.543 175.800 0.102 0.000 1.090 150 F CA 1.391 59.477 58.000 0.142 0.000 1.293 150 F CB -0.475 38.661 39.000 0.228 0.000 1.013 150 F HN -0.083 nan 8.300 nan 0.000 0.486 151 Q N 0.418 120.385 119.800 0.278 0.000 2.096 151 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 151 Q C 2.240 178.269 176.000 0.048 0.000 0.982 151 Q CA 1.584 57.476 55.803 0.150 0.000 0.850 151 Q CB -0.308 28.504 28.738 0.123 0.000 0.901 151 Q HN 0.491 nan 8.270 nan 0.000 0.422 152 L N 0.388 121.580 121.223 -0.051 0.000 2.005 152 L HA -0.162 4.178 4.340 0.000 0.000 0.207 152 L C 2.473 179.174 176.870 -0.281 0.000 1.072 152 L CA 1.125 55.856 54.840 -0.181 0.000 0.744 152 L CB -0.559 41.335 42.059 -0.274 0.000 0.895 152 L HN 0.354 nan 8.230 nan 0.000 0.433 153 I N -4.212 116.073 120.570 -0.475 0.000 2.676 153 I HA -0.186 3.984 4.170 0.000 0.000 0.259 153 I C 1.553 177.421 176.117 -0.416 0.000 1.194 153 I CA 1.405 62.419 61.300 -0.476 0.000 1.473 153 I CB -0.293 37.355 38.000 -0.587 0.000 1.096 153 I HN 0.016 nan 8.210 nan 0.000 0.443 154 F N 1.933 121.804 119.950 -0.131 0.000 2.639 154 F HA 0.302 4.829 4.527 0.000 0.000 0.300 154 F C 1.083 176.827 175.800 -0.093 0.000 1.109 154 F CA -0.486 57.445 58.000 -0.114 0.000 1.335 154 F CB 0.043 38.970 39.000 -0.121 0.000 1.014 154 F HN 0.099 nan 8.300 nan 0.000 0.537 155 E N 0.455 120.672 120.200 0.029 0.000 2.480 155 E HA 0.203 4.553 4.350 0.000 0.000 0.258 155 E C 1.334 177.939 176.600 0.010 0.000 0.984 155 E CA 0.942 57.350 56.400 0.014 0.000 0.930 155 E CB 0.288 29.978 29.700 -0.016 0.000 0.936 155 E HN 0.534 nan 8.360 nan 0.000 0.466 156 G N 2.932 111.742 108.800 0.015 0.000 2.179 156 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 156 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 156 G C 0.831 175.741 174.900 0.016 0.000 0.977 156 G CA 0.445 45.549 45.100 0.007 0.000 0.641 156 G HN 0.780 nan 8.290 nan 0.000 0.533 157 G N 0.022 108.854 108.800 0.055 0.000 2.396 157 G HA2 0.075 4.035 3.960 0.000 0.000 0.214 157 G HA3 0.075 4.035 3.960 0.000 0.000 0.214 157 G C 1.199 176.103 174.900 0.007 0.000 1.166 157 G CA 1.534 46.684 45.100 0.083 0.000 0.793 157 G HN 0.651 nan 8.290 nan 0.000 0.533 158 E N -0.200 119.983 120.200 -0.028 0.000 2.070 158 E HA -0.275 4.075 4.350 0.000 0.000 0.197 158 E C 2.420 178.988 176.600 -0.054 0.000 1.004 158 E CA 1.513 57.873 56.400 -0.067 0.000 0.805 158 E CB -0.093 29.567 29.700 -0.067 0.000 0.744 158 E HN 0.370 nan 8.360 nan 0.000 0.451 159 Q N 0.951 120.729 119.800 -0.037 0.000 2.124 159 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 159 Q C 1.663 177.636 176.000 -0.044 0.000 0.977 159 Q CA 1.838 57.618 55.803 -0.038 0.000 0.850 159 Q CB 0.041 28.763 28.738 -0.028 0.000 0.901 159 Q HN 0.205 nan 8.270 nan 0.000 0.429 160 K N -0.778 119.599 120.400 -0.038 0.000 2.062 160 K HA -0.061 4.259 4.320 0.000 0.000 0.205 160 K C 2.077 178.633 176.600 -0.074 0.000 1.051 160 K CA 1.591 57.850 56.287 -0.047 0.000 0.941 160 K CB -0.246 32.237 32.500 -0.028 0.000 0.719 160 K HN 0.473 nan 8.250 nan 0.000 0.440 161 T N -0.663 113.846 114.554 -0.075 0.000 2.881 161 T HA -0.156 4.194 4.350 0.000 0.000 0.270 161 T C 2.086 176.718 174.700 -0.112 0.000 1.068 161 T CA 1.713 63.751 62.100 -0.103 0.000 1.131 161 T CB -0.852 67.953 68.868 -0.104 0.000 0.871 161 T HN 0.314 nan 8.240 nan 0.000 0.479 162 T N -0.066 114.433 114.554 -0.092 0.000 3.007 162 T HA -0.008 4.343 4.350 0.000 0.000 0.270 162 T C 1.603 176.248 174.700 -0.093 0.000 1.107 162 T CA 0.769 62.818 62.100 -0.086 0.000 1.118 162 T CB -0.244 68.583 68.868 -0.068 0.000 0.889 162 T HN 0.339 nan 8.240 nan 0.000 0.506 163 E N 0.726 120.863 120.200 -0.104 0.000 2.474 163 E HA 0.281 4.632 4.350 0.000 0.000 0.194 163 E C 2.047 178.547 176.600 -0.167 0.000 1.041 163 E CA 0.013 56.346 56.400 -0.111 0.000 0.874 163 E CB -0.123 29.524 29.700 -0.089 0.000 0.914 163 E HN 0.515 nan 8.360 nan 0.000 0.498 164 L N 0.481 121.562 121.223 -0.237 0.000 2.093 164 L HA -0.071 4.269 4.340 0.000 0.000 0.208 164 L C 2.428 179.059 176.870 -0.398 0.000 1.085 164 L CA 1.032 55.596 54.840 -0.461 0.000 0.755 164 L CB -0.496 41.196 42.059 -0.612 0.000 0.904 164 L HN 0.062 nan 8.230 nan 0.000 0.435 165 A N 0.346 123.062 122.820 -0.174 0.000 1.902 165 A HA -0.258 4.062 4.320 0.000 0.000 0.217 165 A C 2.434 179.932 177.584 -0.144 0.000 1.181 165 A CA 1.879 53.920 52.037 0.007 0.000 0.623 165 A CB -0.558 18.485 19.000 0.072 0.000 0.818 165 A HN 0.366 nan 8.150 nan 0.000 0.443 166 R N 0.015 120.432 120.500 -0.138 0.000 2.073 166 R HA -0.118 4.222 4.340 0.000 0.000 0.234 166 R C 2.109 178.318 176.300 -0.151 0.000 1.134 166 R CA 2.169 58.183 56.100 -0.142 0.000 0.952 166 R CB -0.509 29.732 30.300 -0.098 0.000 0.850 166 R HN 0.496 nan 8.270 nan 0.000 0.433 167 V N -1.608 118.236 119.914 -0.117 0.000 2.453 167 V HA -0.122 3.998 4.120 0.000 0.000 0.247 167 V C 1.950 178.080 176.094 0.059 0.000 1.048 167 V CA 1.082 63.358 62.300 -0.040 0.000 1.049 167 V CB -0.964 30.852 31.823 -0.012 0.000 0.672 167 V HN 0.194 nan 8.190 nan 0.000 0.457 168 Y N 1.315 121.520 120.300 -0.159 0.000 2.242 168 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 168 Y C 3.210 178.836 175.900 -0.457 0.000 1.137 168 Y CA 1.009 59.011 58.100 -0.163 0.000 1.181 168 Y CB -1.118 37.379 38.460 0.061 0.000 0.989 168 Y HN 0.403 nan 8.280 nan 0.000 0.527 169 S N -0.118 115.135 115.700 -0.746 0.000 2.368 169 S HA -0.174 4.296 4.470 0.000 0.000 0.225 169 S C 2.342 176.755 174.600 -0.312 0.000 1.030 169 S CA 1.133 58.788 58.200 -0.908 0.000 0.999 169 S CB -0.431 62.239 63.200 -0.883 0.000 0.844 169 S HN 0.420 nan 8.310 nan 0.000 0.459 170 A N 1.432 124.139 122.820 -0.188 0.000 1.877 170 A HA -0.013 4.307 4.320 0.000 0.000 0.216 170 A C 2.162 179.740 177.584 -0.010 0.000 1.186 170 A CA 1.705 53.698 52.037 -0.073 0.000 0.620 170 A CB -0.976 17.983 19.000 -0.067 0.000 0.822 170 A HN 0.579 nan 8.150 nan 0.000 0.443 171 L N -0.138 121.074 121.223 -0.018 0.000 1.989 171 L HA -0.099 4.241 4.340 0.000 0.000 0.211 171 L C 2.658 179.580 176.870 0.087 0.000 1.071 171 L CA 2.451 57.307 54.840 0.027 0.000 0.749 171 L CB -0.813 41.248 42.059 0.004 0.000 0.890 171 L HN 0.334 nan 8.230 nan 0.000 0.431 172 A N -1.581 121.265 122.820 0.044 0.000 1.933 172 A HA -0.219 4.101 4.320 0.000 0.000 0.218 172 A C 2.521 180.161 177.584 0.093 0.000 1.175 172 A CA 1.908 53.997 52.037 0.087 0.000 0.628 172 A CB -1.152 17.934 19.000 0.143 0.000 0.814 172 A HN 0.574 nan 8.150 nan 0.000 0.444 173 S N -1.498 114.243 115.700 0.070 0.000 2.356 173 S HA -0.181 4.290 4.470 0.000 0.000 0.223 173 S C 1.783 176.451 174.600 0.112 0.000 1.032 173 S CA 1.637 59.882 58.200 0.075 0.000 1.005 173 S CB -0.527 62.703 63.200 0.051 0.000 0.867 173 S HN 0.576 nan 8.310 nan 0.000 0.449 174 F N 1.624 121.568 119.950 -0.011 0.000 2.134 174 F HA 0.034 4.561 4.527 0.000 0.000 0.299 174 F C 2.117 177.917 175.800 0.000 0.000 1.097 174 F CA 1.681 59.677 58.000 -0.007 0.000 1.264 174 F CB -0.172 38.821 39.000 -0.010 0.000 1.001 174 F HN 0.217 nan 8.300 nan 0.000 0.479 175 M N 0.189 119.891 119.600 0.170 0.000 2.618 175 M HA -0.022 4.459 4.480 0.000 0.000 0.240 175 M C -0.074 176.231 176.300 0.009 0.000 1.123 175 M CA 0.517 55.858 55.300 0.069 0.000 1.060 175 M CB 0.046 32.721 32.600 0.125 0.000 1.535 175 M HN -0.093 nan 8.290 nan 0.000 0.507 176 K N 0.620 121.024 120.400 0.007 0.000 3.150 176 K HA -0.117 4.203 4.320 0.000 0.000 0.267 176 K C -0.716 175.903 176.600 0.031 0.000 1.028 176 K CA 0.536 56.826 56.287 0.005 0.000 0.753 176 K CB -2.683 29.799 32.500 -0.031 0.000 1.288 176 K HN 0.469 nan 8.250 nan 0.000 0.473 177 V N -3.589 116.361 119.914 0.060 0.000 3.001 177 V HA 0.766 4.886 4.120 0.000 0.000 0.314 177 V C -2.406 173.754 176.094 0.109 0.000 1.099 177 V CA -2.567 59.776 62.300 0.073 0.000 0.989 177 V CB 2.212 34.078 31.823 0.071 0.000 1.040 177 V HN -0.090 nan 8.190 nan 0.000 0.434 178 P HA 0.367 nan 4.420 nan 0.000 0.269 178 P C -1.278 176.153 177.300 0.220 0.000 1.209 178 P CA 0.268 63.451 63.100 0.139 0.000 0.776 178 P CB 0.188 31.941 31.700 0.089 0.000 0.876 179 F N 3.757 123.768 119.950 0.102 0.000 2.565 179 F HA 0.716 5.243 4.527 0.000 0.000 0.313 179 F C -1.888 174.036 175.800 0.206 0.000 1.091 179 F CA -1.237 56.842 58.000 0.131 0.000 0.915 179 F CB 1.320 40.382 39.000 0.104 0.000 1.208 179 F HN 0.184 nan 8.300 nan 0.000 0.453 180 F N 4.840 124.125 119.950 -1.108 0.000 2.574 180 F HA 0.355 4.882 4.527 0.000 0.000 0.313 180 F C -1.529 173.579 175.800 -1.152 0.000 1.130 180 F CA -0.781 56.661 58.000 -0.930 0.000 0.936 180 F CB 1.239 39.989 39.000 -0.417 0.000 1.219 180 F HN 0.478 nan 8.300 nan 0.000 0.445 181 D N 4.495 123.974 120.400 -1.534 0.000 2.359 181 D HA 0.445 5.085 4.640 0.000 0.000 0.230 181 D C 0.815 176.505 176.300 -1.017 0.000 1.118 181 D CA 0.301 53.764 54.000 -0.895 0.000 0.844 181 D CB 1.783 42.350 40.800 -0.389 0.000 1.059 181 D HN 0.711 nan 8.370 nan 0.000 0.493 182 A N 3.334 125.819 122.820 -0.558 0.000 1.978 182 A HA -0.057 4.263 4.320 0.000 0.000 0.220 182 A C 2.031 179.430 177.584 -0.308 0.000 1.170 182 A CA 1.654 53.485 52.037 -0.344 0.000 0.636 182 A CB -0.763 18.144 19.000 -0.155 0.000 0.810 182 A HN 0.636 nan 8.150 nan 0.000 0.448 183 G N -0.220 108.424 108.800 -0.261 0.000 2.535 183 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 183 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 183 G C 1.689 176.466 174.900 -0.205 0.000 1.122 183 G CA 1.395 46.379 45.100 -0.194 0.000 0.769 183 G HN 0.865 nan 8.290 nan 0.000 0.549 184 S N -0.158 115.366 115.700 -0.293 0.000 2.522 184 S HA 0.032 4.502 4.470 0.000 0.000 0.227 184 S C 1.926 176.424 174.600 -0.171 0.000 0.986 184 S CA 1.196 59.254 58.200 -0.237 0.000 0.929 184 S CB 0.167 63.179 63.200 -0.313 0.000 0.769 184 S HN 0.666 nan 8.310 nan 0.000 0.529 185 V N -1.149 118.662 119.914 -0.173 0.000 3.539 185 V HA 0.548 4.668 4.120 0.000 0.000 0.262 185 V C 0.326 176.337 176.094 -0.138 0.000 1.381 185 V CA -0.244 61.993 62.300 -0.105 0.000 1.060 185 V CB -0.509 31.300 31.823 -0.023 0.000 0.842 185 V HN 0.621 nan 8.190 nan 0.000 0.445 186 I N -0.501 119.956 120.570 -0.188 0.000 2.969 186 I HA 0.899 5.069 4.170 0.000 0.000 0.307 186 I C -0.371 175.635 176.117 -0.184 0.000 1.149 186 I CA -0.641 60.529 61.300 -0.215 0.000 1.008 186 I CB 2.295 40.081 38.000 -0.356 0.000 1.232 186 I HN 0.083 nan 8.210 nan 0.000 0.435 187 S N 1.312 116.923 115.700 -0.148 0.000 2.651 187 S HA 0.495 4.965 4.470 0.000 0.000 0.291 187 S C -0.074 174.472 174.600 -0.091 0.000 1.141 187 S CA -0.643 57.494 58.200 -0.105 0.000 1.027 187 S CB 1.441 64.599 63.200 -0.072 0.000 1.043 187 S HN 0.672 nan 8.310 nan 0.000 0.530 188 T N 2.510 117.047 114.554 -0.028 0.000 2.775 188 T HA 0.193 4.543 4.350 0.000 0.000 0.287 188 T C -0.313 174.415 174.700 0.046 0.000 0.909 188 T CA -0.152 61.985 62.100 0.061 0.000 1.081 188 T CB -0.127 68.765 68.868 0.040 0.000 0.891 188 T HN 0.556 nan 8.240 nan 0.000 0.544 189 D N 2.001 122.448 120.400 0.079 0.000 2.398 189 D HA 0.146 4.787 4.640 0.000 0.000 0.210 189 D C 1.470 177.840 176.300 0.116 0.000 1.094 189 D CA -0.035 54.006 54.000 0.068 0.000 0.839 189 D CB 0.236 41.058 40.800 0.036 0.000 0.963 189 D HN 0.627 nan 8.370 nan 0.000 0.506 190 G N 0.839 109.747 108.800 0.180 0.000 2.559 190 G HA2 0.069 4.029 3.960 0.000 0.000 0.235 190 G HA3 0.069 4.029 3.960 0.000 0.000 0.235 190 G C 1.322 176.315 174.900 0.155 0.000 1.266 190 G CA -0.428 44.801 45.100 0.215 0.000 0.847 190 G HN 0.092 nan 8.290 nan 0.000 0.583 191 V N 1.078 121.096 119.914 0.173 0.000 2.568 191 V HA -0.142 3.978 4.120 0.000 0.000 0.253 191 V C 2.327 178.513 176.094 0.154 0.000 1.072 191 V CA 2.709 65.097 62.300 0.148 0.000 1.084 191 V CB -0.431 31.484 31.823 0.153 0.000 0.676 191 V HN 0.890 nan 8.190 nan 0.000 0.469 192 D N -0.585 119.927 120.400 0.186 0.000 2.349 192 D HA 0.144 4.784 4.640 0.000 0.000 0.224 192 D C 1.576 177.882 176.300 0.009 0.000 1.029 192 D CA 0.904 55.012 54.000 0.181 0.000 0.879 192 D CB -0.287 40.693 40.800 0.300 0.000 0.906 192 D HN 0.629 nan 8.370 nan 0.000 0.528 193 G N 0.163 108.946 108.800 -0.028 0.000 2.162 193 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 193 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 193 G C 0.816 175.540 174.900 -0.293 0.000 0.976 193 G CA 0.662 45.689 45.100 -0.123 0.000 0.655 193 G HN 0.482 nan 8.290 nan 0.000 0.533 194 I N -1.517 118.811 120.570 -0.402 0.000 4.228 194 I HA 0.285 4.456 4.170 0.000 0.000 0.298 194 I C 1.195 176.912 176.117 -0.667 0.000 1.206 194 I CA -0.177 60.667 61.300 -0.761 0.000 1.322 194 I CB 0.238 37.456 38.000 -1.304 0.000 1.411 194 I HN 0.185 nan 8.210 nan 0.000 0.454 195 H N -0.374 118.611 119.070 -0.141 0.000 2.570 195 H HA 0.476 5.032 4.556 0.000 0.000 0.342 195 H C -0.975 174.519 175.328 0.276 0.000 1.245 195 H CA -0.567 55.456 56.048 -0.041 0.000 1.318 195 H CB 1.010 30.811 29.762 0.065 0.000 1.694 195 H HN -0.137 nan 8.280 nan 0.000 0.592 196 F N 0.744 120.920 119.950 0.376 0.000 2.397 196 F HA 0.235 4.762 4.527 0.000 0.000 0.331 196 F C 0.950 176.936 175.800 0.310 0.000 1.090 196 F CA -1.118 57.035 58.000 0.255 0.000 1.065 196 F CB 1.524 40.650 39.000 0.210 0.000 1.184 196 F HN 0.522 nan 8.300 nan 0.000 0.499 197 T N -1.860 112.905 114.554 0.352 0.000 2.754 197 T HA 0.076 4.426 4.350 0.000 0.000 0.286 197 T C 0.992 175.699 174.700 0.013 0.000 0.997 197 T CA -0.576 61.670 62.100 0.244 0.000 0.982 197 T CB 1.409 70.360 68.868 0.139 0.000 1.027 197 T HN 0.809 nan 8.240 nan 0.000 0.529 198 E N 0.520 120.693 120.200 -0.044 0.000 2.070 198 E HA -0.202 4.148 4.350 0.000 0.000 0.197 198 E C 2.267 178.790 176.600 -0.129 0.000 1.004 198 E CA 1.377 57.655 56.400 -0.203 0.000 0.805 198 E CB -0.680 28.993 29.700 -0.046 0.000 0.744 198 E HN 0.780 nan 8.360 nan 0.000 0.451 199 A N 0.734 123.518 122.820 -0.060 0.000 1.930 199 A HA -0.204 4.116 4.320 0.000 0.000 0.217 199 A C 1.868 179.391 177.584 -0.102 0.000 1.175 199 A CA 1.660 53.659 52.037 -0.064 0.000 0.627 199 A CB -0.792 18.184 19.000 -0.039 0.000 0.815 199 A HN 0.407 nan 8.150 nan 0.000 0.443 200 N N 0.167 118.795 118.700 -0.121 0.000 2.069 200 N HA -0.174 4.566 4.740 0.000 0.000 0.191 200 N C 1.572 176.928 175.510 -0.257 0.000 1.031 200 N CA 1.291 54.188 53.050 -0.256 0.000 0.852 200 N CB -0.225 38.057 38.487 -0.341 0.000 1.018 200 N HN 0.489 nan 8.380 nan 0.000 0.423 201 N N 1.057 119.687 118.700 -0.116 0.000 2.104 201 N HA -0.177 4.563 4.740 0.000 0.000 0.190 201 N C 1.799 177.314 175.510 0.009 0.000 1.024 201 N CA 0.821 53.888 53.050 0.028 0.000 0.853 201 N CB -0.184 38.265 38.487 -0.063 0.000 1.008 201 N HN 0.315 nan 8.380 nan 0.000 0.424 202 R N 1.126 121.592 120.500 -0.057 0.000 2.073 202 R HA -0.118 4.222 4.340 0.000 0.000 0.234 202 R C 1.173 177.440 176.300 -0.054 0.000 1.134 202 R CA 1.686 57.760 56.100 -0.042 0.000 0.952 202 R CB -0.014 30.255 30.300 -0.053 0.000 0.850 202 R HN 0.089 nan 8.270 nan 0.000 0.433 203 D N 0.535 120.881 120.400 -0.091 0.000 2.144 203 D HA -0.161 4.479 4.640 0.000 0.000 0.199 203 D C 1.815 178.042 176.300 -0.121 0.000 0.984 203 D CA 0.819 54.758 54.000 -0.102 0.000 0.834 203 D CB -0.186 40.542 40.800 -0.119 0.000 0.955 203 D HN 0.187 nan 8.370 nan 0.000 0.465 204 L N 0.780 121.899 121.223 -0.173 0.000 2.109 204 L HA 0.083 4.423 4.340 0.000 0.000 0.207 204 L C 2.172 178.935 176.870 -0.179 0.000 1.086 204 L CA 1.768 56.465 54.840 -0.239 0.000 0.760 204 L CB -0.886 40.904 42.059 -0.448 0.000 0.910 204 L HN 0.041 nan 8.230 nan 0.000 0.437 205 G N -1.088 107.699 108.800 -0.021 0.000 2.418 205 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 205 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 205 G C 1.532 176.417 174.900 -0.025 0.000 1.158 205 G CA 1.063 46.213 45.100 0.084 0.000 0.771 205 G HN 0.311 nan 8.290 nan 0.000 0.545 206 V N 1.518 121.401 119.914 -0.053 0.000 2.295 206 V HA -0.120 4.000 4.120 0.000 0.000 0.246 206 V C 3.335 179.357 176.094 -0.119 0.000 1.049 206 V CA 2.041 64.296 62.300 -0.076 0.000 1.024 206 V CB -0.843 30.943 31.823 -0.062 0.000 0.648 206 V HN 0.477 nan 8.190 nan 0.000 0.447 207 A N -0.372 122.366 122.820 -0.137 0.000 1.902 207 A HA -0.164 4.156 4.320 0.000 0.000 0.217 207 A C 2.205 179.563 177.584 -0.377 0.000 1.181 207 A CA 1.805 53.723 52.037 -0.199 0.000 0.623 207 A CB -0.550 18.393 19.000 -0.095 0.000 0.818 207 A HN 0.504 nan 8.150 nan 0.000 0.443 208 L N -0.930 120.076 121.223 -0.362 0.000 2.141 208 L HA -0.147 4.193 4.340 0.000 0.000 0.209 208 L C 3.046 179.749 176.870 -0.277 0.000 1.094 208 L CA 0.776 55.376 54.840 -0.400 0.000 0.763 208 L CB -0.477 41.403 42.059 -0.298 0.000 0.908 208 L HN 0.452 nan 8.230 nan 0.000 0.437 209 A N -0.002 122.694 122.820 -0.207 0.000 1.933 209 A HA -0.270 4.050 4.320 0.000 0.000 0.218 209 A C 2.266 179.713 177.584 -0.229 0.000 1.175 209 A CA 1.925 53.831 52.037 -0.219 0.000 0.628 209 A CB -0.461 18.433 19.000 -0.178 0.000 0.814 209 A HN 0.496 nan 8.150 nan 0.000 0.444 210 E N -0.700 119.375 120.200 -0.210 0.000 2.072 210 E HA -0.230 4.120 4.350 0.000 0.000 0.191 210 E C 2.060 178.541 176.600 -0.199 0.000 0.985 210 E CA 1.164 57.457 56.400 -0.179 0.000 0.801 210 E CB -0.130 29.478 29.700 -0.155 0.000 0.750 210 E HN 0.583 nan 8.360 nan 0.000 0.452 211 Q N 0.238 119.861 119.800 -0.294 0.000 2.084 211 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 211 Q C 2.449 178.341 176.000 -0.180 0.000 0.978 211 Q CA 1.280 56.912 55.803 -0.284 0.000 0.844 211 Q CB -0.386 28.063 28.738 -0.481 0.000 0.898 211 Q HN 0.282 nan 8.270 nan 0.000 0.426 212 V N 1.304 121.105 119.914 -0.188 0.000 2.295 212 V HA -0.269 3.851 4.120 0.000 0.000 0.246 212 V C 2.429 178.469 176.094 -0.090 0.000 1.049 212 V CA 1.891 64.109 62.300 -0.137 0.000 1.024 212 V CB -0.513 31.182 31.823 -0.212 0.000 0.648 212 V HN 0.328 nan 8.190 nan 0.000 0.447 213 R N 0.664 121.086 120.500 -0.130 0.000 2.096 213 R HA -0.141 4.199 4.340 0.000 0.000 0.235 213 R C 2.571 178.870 176.300 -0.002 0.000 1.127 213 R CA 1.647 57.725 56.100 -0.037 0.000 0.968 213 R CB -0.555 29.710 30.300 -0.058 0.000 0.861 213 R HN 0.700 nan 8.270 nan 0.000 0.440 214 S N 0.547 116.226 115.700 -0.035 0.000 2.423 214 S HA -0.054 4.416 4.470 0.000 0.000 0.231 214 S C 1.875 176.476 174.600 0.001 0.000 1.014 214 S CA 0.837 59.026 58.200 -0.018 0.000 0.965 214 S CB -0.116 63.063 63.200 -0.035 0.000 0.785 214 S HN 0.253 nan 8.310 nan 0.000 0.495 215 L N -0.075 121.150 121.223 0.003 0.000 2.463 215 L HA 0.431 4.772 4.340 0.000 0.000 0.219 215 L C 0.801 177.697 176.870 0.042 0.000 1.088 215 L CA 0.141 54.992 54.840 0.020 0.000 0.849 215 L CB -0.045 42.023 42.059 0.014 0.000 1.012 215 L HN 0.259 nan 8.230 nan 0.000 0.468 216 L N 0.000 121.263 121.223 0.067 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.897 54.840 0.095 0.000 0.813 216 L CB 0.000 42.162 42.059 0.171 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502