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_A 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 0.000 177.464 177.584 -0.200 0.000 1.274 2 A CA 0.000 51.933 52.037 -0.174 0.000 0.836 2 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 3 K N 0.739 120.927 120.400 -0.354 0.000 2.270 3 K HA 0.464 4.784 4.320 0.000 0.000 0.276 3 K C -0.334 176.221 176.600 -0.075 0.000 1.023 3 K CA -0.040 56.092 56.287 -0.258 0.000 0.955 3 K CB 0.849 33.104 32.500 -0.408 0.000 0.975 3 K HN 0.559 nan 8.250 nan 0.000 0.471 4 R N 2.748 123.240 120.500 -0.012 0.000 2.343 4 R HA 0.383 4.723 4.340 0.000 0.000 0.320 4 R C -0.648 175.690 176.300 0.063 0.000 0.956 4 R CA -0.695 55.419 56.100 0.023 0.000 0.836 4 R CB 0.947 31.232 30.300 -0.026 0.000 1.151 4 R HN 0.386 nan 8.270 nan 0.000 0.450 5 I N 5.041 125.664 120.570 0.088 0.000 2.382 5 I HA 0.217 4.387 4.170 0.000 0.000 0.285 5 I C -0.578 175.572 176.117 0.055 0.000 1.007 5 I CA -0.960 60.396 61.300 0.092 0.000 1.142 5 I CB 1.260 39.332 38.000 0.121 0.000 1.289 5 I HN 0.430 nan 8.210 nan 0.000 0.453 6 L N 7.290 128.548 121.223 0.058 0.000 2.275 6 L HA 0.467 4.807 4.340 0.000 0.000 0.288 6 L C -0.492 176.456 176.870 0.131 0.000 1.046 6 L CA 0.188 55.061 54.840 0.056 0.000 0.805 6 L CB 1.027 43.119 42.059 0.056 0.000 1.193 6 L HN 0.637 nan 8.230 nan 0.000 0.426 7 C N 5.948 125.326 119.300 0.130 0.000 2.203 7 C HA 0.370 4.830 4.460 0.000 0.000 0.325 7 C C -0.216 174.926 174.990 0.255 0.000 1.156 7 C CA -0.760 58.378 59.018 0.200 0.000 1.597 7 C CB -1.215 26.567 27.740 0.069 0.000 2.148 7 C HN 0.659 nan 8.230 nan 0.000 0.472 8 F N 3.109 123.147 119.950 0.147 0.000 2.405 8 F HA 0.741 5.268 4.527 0.000 0.000 0.355 8 F C 0.593 176.491 175.800 0.162 0.000 1.121 8 F CA 0.468 58.553 58.000 0.141 0.000 1.112 8 F CB 0.661 39.742 39.000 0.136 0.000 1.126 8 F HN 0.687 nan 8.300 nan 0.000 0.481 9 G N 4.154 112.767 108.800 -0.312 0.000 2.578 9 G HA2 0.395 4.355 3.960 0.000 0.000 0.302 9 G HA3 0.395 4.355 3.960 0.000 0.000 0.302 9 G C -1.931 172.841 174.900 -0.212 0.000 1.243 9 G CA -0.522 44.493 45.100 -0.142 0.000 0.843 9 G HN 0.596 nan 8.290 nan 0.000 0.486 13 T N -0.700 114.041 114.554 0.311 0.000 2.939 13 T HA -0.107 4.243 4.350 0.000 0.000 0.254 13 T C 1.181 175.881 174.700 -0.000 0.000 1.041 13 T CA 1.385 63.584 62.100 0.165 0.000 1.142 13 T CB -0.108 68.870 68.868 0.184 0.000 0.874 13 T HN 0.422 nan 8.240 nan 0.000 0.452 14 W N 2.066 123.349 121.300 -0.029 0.000 2.338 14 W HA 0.056 4.716 4.660 0.000 0.000 0.304 14 W C 1.288 177.822 176.519 0.024 0.000 1.212 14 W CA 1.582 58.918 57.345 -0.015 0.000 1.264 14 W CB -0.303 29.184 29.460 0.046 0.000 1.142 14 W HN 0.373 nan 8.180 nan 0.000 0.512 15 G N -0.986 107.928 108.800 0.190 0.000 2.455 15 G HA2 -0.239 3.721 3.960 0.000 0.000 0.169 15 G HA3 -0.239 3.721 3.960 0.000 0.000 0.169 15 G C -0.413 174.629 174.900 0.236 0.000 1.074 15 G CA -0.446 44.759 45.100 0.176 0.000 0.796 15 G HN 0.285 nan 8.290 nan 0.000 0.489 16 W N 1.532 122.986 121.300 0.256 0.000 2.308 16 W HA 0.455 5.115 4.660 -0.000 0.000 0.324 16 W C -0.131 176.315 176.519 -0.122 0.000 1.387 16 W CA -0.175 57.247 57.345 0.129 0.000 1.250 16 W CB 1.039 30.435 29.460 -0.108 0.000 1.257 16 W HN 0.204 nan 8.180 nan 0.000 0.554 17 V N 10.200 129.878 119.914 -0.394 0.000 2.427 17 V HA 0.067 4.187 4.120 0.000 0.000 0.268 17 V C -1.566 174.490 176.094 -0.063 0.000 1.046 17 V CA -1.525 60.432 62.300 -0.572 0.000 0.970 17 V CB 0.668 32.019 31.823 -0.787 0.000 1.001 17 V HN 0.369 nan 8.190 nan 0.000 0.476 18 P HA 0.217 nan 4.420 nan 0.000 0.268 18 P C -0.678 176.770 177.300 0.247 0.000 1.204 18 P CA 0.178 63.519 63.100 0.402 0.000 0.768 18 P CB 0.928 32.870 31.700 0.403 0.000 0.842 19 V N -0.268 119.831 119.914 0.308 0.000 2.925 19 V HA 0.379 4.499 4.120 0.000 0.000 0.311 19 V C 1.122 177.373 176.094 0.261 0.000 1.104 19 V CA -0.687 61.737 62.300 0.206 0.000 0.954 19 V CB 2.246 34.138 31.823 0.115 0.000 1.022 19 V HN 0.333 nan 8.190 nan 0.000 0.427 20 E N 1.902 122.222 120.200 0.201 0.000 2.153 20 E HA -0.169 4.181 4.350 0.000 0.000 0.194 20 E C 1.093 177.856 176.600 0.271 0.000 0.988 20 E CA 1.918 58.449 56.400 0.218 0.000 0.811 20 E CB 0.107 29.897 29.700 0.150 0.000 0.746 20 E HN 1.073 nan 8.360 nan 0.000 0.466 21 D N -1.092 119.441 120.400 0.221 0.000 2.325 21 D HA 0.071 4.711 4.640 0.000 0.000 0.225 21 D C 1.279 177.688 176.300 0.182 0.000 1.096 21 D CA 0.718 54.865 54.000 0.246 0.000 0.844 21 D CB 0.293 41.181 40.800 0.146 0.000 0.925 21 D HN 0.165 nan 8.370 nan 0.000 0.513 22 G N 0.055 108.965 108.800 0.183 0.000 4.526 22 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 22 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 22 G C 0.403 175.412 174.900 0.182 0.000 1.428 22 G CA 0.493 45.572 45.100 -0.035 0.000 0.928 22 G HN 1.253 nan 8.290 nan 0.000 0.639 23 A N 0.393 123.238 122.820 0.042 0.000 2.612 23 A HA 0.823 5.143 4.320 0.000 0.000 0.293 23 A C -2.730 174.845 177.584 -0.015 0.000 1.075 23 A CA 0.108 52.201 52.037 0.092 0.000 0.680 23 A CB 1.181 20.292 19.000 0.186 0.000 1.279 23 A HN 0.816 nan 8.150 nan 0.000 0.411 24 P HA 0.706 nan 4.420 nan 0.000 0.279 24 P C -0.287 176.885 177.300 -0.214 0.000 1.276 24 P CA -0.042 62.983 63.100 -0.125 0.000 0.801 24 P CB 1.717 33.351 31.700 -0.110 0.000 1.127 25 T N -1.466 112.845 114.554 -0.405 0.000 2.647 25 T HA 0.486 4.836 4.350 0.000 0.000 0.295 25 T C -1.248 173.237 174.700 -0.358 0.000 1.126 25 T CA -0.362 61.463 62.100 -0.459 0.000 1.040 25 T CB 1.210 69.602 68.868 -0.793 0.000 1.472 25 T HN 0.418 nan 8.240 nan 0.000 0.500 26 E N 0.143 120.141 120.200 -0.336 0.000 2.404 26 E HA 0.621 4.971 4.350 0.000 0.000 0.264 26 E C -0.999 175.407 176.600 -0.323 0.000 0.946 26 E CA -0.793 55.481 56.400 -0.211 0.000 0.806 26 E CB 1.007 30.588 29.700 -0.198 0.000 1.334 26 E HN 0.445 nan 8.360 nan 0.000 0.429 27 R N 0.468 120.706 120.500 -0.436 0.000 2.428 27 R HA 0.362 4.702 4.340 0.000 0.000 0.294 27 R C -0.706 175.319 176.300 -0.459 0.000 1.000 27 R CA -0.542 55.081 56.100 -0.795 0.000 0.960 27 R CB 0.405 30.072 30.300 -1.056 0.000 1.076 27 R HN 0.339 nan 8.270 nan 0.000 0.475 28 F N 1.871 121.623 119.950 -0.332 0.000 2.589 28 F HA 0.080 4.607 4.527 0.000 0.000 0.352 28 F C 1.179 176.855 175.800 -0.206 0.000 1.168 28 F CA 0.621 58.509 58.000 -0.188 0.000 1.353 28 F CB 0.398 39.335 39.000 -0.105 0.000 1.116 28 F HN 0.587 nan 8.300 nan 0.000 0.608 29 A N 4.883 127.760 122.820 0.095 0.000 2.492 29 A HA 0.182 4.502 4.320 0.000 0.000 0.236 29 A C -1.395 176.173 177.584 -0.027 0.000 1.078 29 A CA -0.963 51.075 52.037 0.001 0.000 0.773 29 A CB -0.436 18.576 19.000 0.020 0.000 1.023 29 A HN 0.588 nan 8.150 nan 0.000 0.504 30 P HA -0.147 nan 4.420 nan 0.000 0.219 30 P C 0.387 177.652 177.300 -0.058 0.000 1.146 30 P CA 1.621 64.678 63.100 -0.072 0.000 0.808 30 P CB -0.078 31.584 31.700 -0.063 0.000 0.779 31 D N -1.290 119.088 120.400 -0.036 0.000 2.339 31 D HA -0.007 4.633 4.640 0.000 0.000 0.217 31 D C 1.452 177.733 176.300 -0.032 0.000 1.050 31 D CA 0.160 54.142 54.000 -0.030 0.000 0.856 31 D CB -0.617 40.172 40.800 -0.019 0.000 0.922 31 D HN 0.068 nan 8.370 nan 0.000 0.518 32 V N 0.340 120.232 119.914 -0.037 0.000 2.908 32 V HA 0.057 4.177 4.120 0.000 0.000 0.240 32 V C 1.232 177.241 176.094 -0.142 0.000 1.117 32 V CA 0.042 62.300 62.300 -0.071 0.000 1.133 32 V CB -0.173 31.639 31.823 -0.019 0.000 0.857 32 V HN 0.219 nan 8.190 nan 0.000 0.478 33 R N 1.972 122.408 120.500 -0.107 0.000 2.698 33 R HA -0.098 4.242 4.340 0.000 0.000 0.266 33 R C 1.390 177.646 176.300 -0.074 0.000 1.026 33 R CA 0.376 56.404 56.100 -0.120 0.000 1.102 33 R CB 0.162 30.382 30.300 -0.133 0.000 0.978 33 R HN 0.691 nan 8.270 nan 0.000 0.436 34 W N 2.763 124.049 121.300 -0.023 0.000 2.392 34 W HA -0.187 4.473 4.660 -0.000 0.000 0.279 34 W C 1.017 177.529 176.519 -0.011 0.000 1.225 34 W CA 1.180 58.517 57.345 -0.015 0.000 1.233 34 W CB -1.054 28.429 29.460 0.037 0.000 1.122 34 W HN 0.718 nan 8.180 nan 0.000 0.561 35 T N -1.006 113.205 114.554 -0.571 0.000 2.833 35 T HA -0.018 4.332 4.350 0.000 0.000 0.269 35 T C 2.126 176.727 174.700 -0.165 0.000 1.054 35 T CA 1.658 63.465 62.100 -0.489 0.000 1.135 35 T CB -1.104 67.361 68.868 -0.673 0.000 0.869 35 T HN 0.212 nan 8.240 nan 0.000 0.466 36 G N 0.941 109.659 108.800 -0.136 0.000 2.403 36 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 36 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 36 G C 1.623 176.508 174.900 -0.026 0.000 1.154 36 G CA 0.679 45.736 45.100 -0.072 0.000 0.784 36 G HN 0.469 nan 8.290 nan 0.000 0.538 37 V N 0.935 120.851 119.914 0.005 0.000 2.343 37 V HA -0.150 3.970 4.120 0.000 0.000 0.247 37 V C 2.680 178.789 176.094 0.025 0.000 1.051 37 V CA 1.646 63.958 62.300 0.021 0.000 1.036 37 V CB -0.507 31.343 31.823 0.044 0.000 0.654 37 V HN 0.364 nan 8.190 nan 0.000 0.451 38 L N 1.112 122.378 121.223 0.073 0.000 2.012 38 L HA -0.152 4.188 4.340 0.000 0.000 0.210 38 L C 2.477 179.333 176.870 -0.023 0.000 1.073 38 L CA 2.522 57.389 54.840 0.045 0.000 0.748 38 L CB -1.038 41.113 42.059 0.153 0.000 0.891 38 L HN 0.220 nan 8.230 nan 0.000 0.431 39 A N -1.007 121.805 122.820 -0.013 0.000 1.883 39 A HA -0.293 4.027 4.320 0.000 0.000 0.217 39 A C 2.325 179.901 177.584 -0.012 0.000 1.186 39 A CA 1.966 53.995 52.037 -0.012 0.000 0.624 39 A CB -0.874 18.121 19.000 -0.008 0.000 0.822 39 A HN 0.670 nan 8.150 nan 0.000 0.444 40 Q N -0.776 119.016 119.800 -0.014 0.000 2.050 40 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 40 Q C 2.149 178.136 176.000 -0.022 0.000 0.980 40 Q CA 1.854 57.651 55.803 -0.011 0.000 0.840 40 Q CB -0.316 28.414 28.738 -0.013 0.000 0.898 40 Q HN 0.708 nan 8.270 nan 0.000 0.424 41 Q N 0.184 119.959 119.800 -0.041 0.000 2.079 41 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 41 Q C 2.410 178.355 176.000 -0.093 0.000 0.974 41 Q CA 0.940 56.706 55.803 -0.062 0.000 0.840 41 Q CB -0.257 28.437 28.738 -0.073 0.000 0.898 41 Q HN 0.412 nan 8.270 nan 0.000 0.430 42 L N -0.323 120.810 121.223 -0.150 0.000 2.083 42 L HA -0.105 4.235 4.340 0.000 0.000 0.209 42 L C 1.238 178.097 176.870 -0.020 0.000 1.083 42 L CA 0.906 55.583 54.840 -0.272 0.000 0.752 42 L CB -0.635 41.082 42.059 -0.569 0.000 0.899 42 L HN 0.358 nan 8.230 nan 0.000 0.433 43 G N -1.521 107.305 108.800 0.043 0.000 2.757 43 G HA2 -0.150 3.810 3.960 0.000 0.000 0.638 43 G HA3 -0.150 3.810 3.960 0.000 0.000 0.638 43 G C 0.260 175.257 174.900 0.161 0.000 1.344 43 G CA -0.304 44.857 45.100 0.102 0.000 0.855 43 G HN 0.261 nan 8.290 nan 0.000 0.537 44 A N -1.006 121.878 122.820 0.107 0.000 2.238 44 A HA 0.358 4.678 4.320 0.000 0.000 0.208 44 A C 1.574 179.196 177.584 0.063 0.000 1.177 44 A CA 1.789 53.874 52.037 0.079 0.000 0.804 44 A CB -0.076 18.949 19.000 0.042 0.000 0.823 44 A HN 0.610 nan 8.150 nan 0.000 0.482 45 D N -1.278 119.170 120.400 0.081 0.000 2.328 45 D HA 0.243 4.883 4.640 0.000 0.000 0.221 45 D C -0.694 175.455 176.300 -0.252 0.000 1.072 45 D CA 0.299 54.260 54.000 -0.065 0.000 0.850 45 D CB -0.054 40.683 40.800 -0.104 0.000 0.922 45 D HN 0.356 nan 8.370 nan 0.000 0.516 46 F N 0.269 120.213 119.950 -0.009 0.000 2.577 46 F HA 0.370 4.897 4.527 0.000 0.000 0.318 46 F C 0.317 176.110 175.800 -0.013 0.000 1.065 46 F CA -1.074 56.919 58.000 -0.010 0.000 0.929 46 F CB 1.965 40.961 39.000 -0.008 0.000 1.237 46 F HN -0.374 nan 8.300 nan 0.000 0.468 47 E N 1.809 122.105 120.200 0.159 0.000 2.218 47 E HA 0.563 4.913 4.350 0.000 0.000 0.263 47 E C -1.863 174.782 176.600 0.076 0.000 0.879 47 E CA -0.589 55.860 56.400 0.081 0.000 0.762 47 E CB 1.869 31.586 29.700 0.028 0.000 1.166 47 E HN 0.419 nan 8.360 nan 0.000 0.415 48 V N 6.166 126.106 119.914 0.044 0.000 2.394 48 V HA 0.375 4.495 4.120 0.000 0.000 0.282 48 V C 0.019 176.093 176.094 -0.033 0.000 1.031 48 V CA -0.514 61.793 62.300 0.012 0.000 0.881 48 V CB 1.224 33.045 31.823 -0.002 0.000 0.982 48 V HN 0.630 nan 8.190 nan 0.000 0.451 49 I N 4.365 124.901 120.570 -0.058 0.000 2.339 49 I HA 0.364 4.534 4.170 0.000 0.000 0.290 49 I C 0.180 176.244 176.117 -0.088 0.000 0.994 49 I CA -0.255 60.972 61.300 -0.122 0.000 1.191 49 I CB 1.377 39.219 38.000 -0.265 0.000 1.343 49 I HN 0.602 nan 8.210 nan 0.000 0.458 50 E N 6.734 126.889 120.200 -0.074 0.000 2.089 50 E HA 0.235 4.585 4.350 0.000 0.000 0.284 50 E C -0.581 176.039 176.600 0.034 0.000 1.023 50 E CA -0.249 56.118 56.400 -0.055 0.000 0.819 50 E CB 0.963 30.610 29.700 -0.088 0.000 1.076 50 E HN 0.402 nan 8.360 nan 0.000 0.396 51 E N 2.469 122.717 120.200 0.081 0.000 3.898 51 E HA 0.188 4.538 4.350 0.000 0.000 0.219 51 E C -0.534 176.086 176.600 0.033 0.000 1.207 51 E CA -0.307 56.192 56.400 0.165 0.000 1.240 51 E CB 1.267 31.199 29.700 0.386 0.000 1.239 51 E HN 0.560 nan 8.360 nan 0.000 0.422 52 G N 1.239 110.069 108.800 0.050 0.000 2.335 52 G HA2 0.463 4.423 3.960 0.000 0.000 0.314 52 G HA3 0.463 4.423 3.960 0.000 0.000 0.314 52 G C -0.839 174.082 174.900 0.035 0.000 1.129 52 G CA -0.453 44.667 45.100 0.033 0.000 0.912 52 G HN 0.138 nan 8.290 nan 0.000 0.443 53 L N 2.677 123.817 121.223 -0.138 0.000 2.319 53 L HA 0.559 4.899 4.340 0.000 0.000 0.281 53 L C 0.368 177.136 176.870 -0.170 0.000 1.005 53 L CA -0.490 54.224 54.840 -0.209 0.000 0.828 53 L CB 1.509 43.396 42.059 -0.288 0.000 1.227 53 L HN 0.384 nan 8.230 nan 0.000 0.415 54 S N 4.193 119.758 115.700 -0.226 0.000 2.558 54 S HA 0.427 4.897 4.470 0.000 0.000 0.288 54 S C 1.171 175.733 174.600 -0.063 0.000 1.318 54 S CA 0.383 58.523 58.200 -0.099 0.000 1.056 54 S CB 0.700 63.856 63.200 -0.073 0.000 0.853 54 S HN 1.523 nan 8.310 nan 0.000 0.505 55 A N 1.592 124.400 122.820 -0.021 0.000 3.396 55 A HA -0.231 4.089 4.320 0.000 0.000 0.267 55 A C 0.723 178.316 177.584 0.014 0.000 1.139 55 A CA 1.312 53.362 52.037 0.023 0.000 1.115 55 A CB -1.828 17.212 19.000 0.066 0.000 1.133 55 A HN 0.806 nan 8.150 nan 0.000 0.920 56 R N 1.052 121.525 120.500 -0.046 0.000 2.570 56 R HA 0.371 4.711 4.340 0.000 0.000 0.277 56 R C 0.764 177.027 176.300 -0.061 0.000 1.039 56 R CA 0.917 56.973 56.100 -0.075 0.000 1.065 56 R CB 0.293 30.490 30.300 -0.172 0.000 0.964 56 R HN 0.750 nan 8.270 nan 0.000 0.428 57 T N 0.024 114.533 114.554 -0.075 0.000 2.936 57 T HA 0.162 4.512 4.350 0.000 0.000 0.282 57 T C 1.521 176.182 174.700 -0.065 0.000 1.003 57 T CA -0.198 61.825 62.100 -0.130 0.000 1.005 57 T CB 1.563 70.244 68.868 -0.311 0.000 1.097 57 T HN 0.724 nan 8.240 nan 0.000 0.532 58 T N -0.105 114.415 114.554 -0.058 0.000 2.614 58 T HA -0.114 4.236 4.350 0.000 0.000 0.263 58 T C 1.082 175.793 174.700 0.019 0.000 1.055 58 T CA 1.558 63.665 62.100 0.012 0.000 1.162 58 T CB -0.598 68.276 68.868 0.012 0.000 0.863 58 T HN 0.905 nan 8.240 nan 0.000 0.414 59 N N 0.042 118.719 118.700 -0.040 0.000 2.423 59 N HA 0.229 4.969 4.740 0.000 0.000 0.262 59 N C -1.203 174.276 175.510 -0.050 0.000 1.467 59 N CA -0.572 52.469 53.050 -0.014 0.000 0.847 59 N CB -0.509 37.980 38.487 0.004 0.000 1.394 59 N HN 0.528 nan 8.380 nan 0.000 0.495 60 I N 0.935 121.431 120.570 -0.123 0.000 2.465 60 I HA 0.435 4.605 4.170 0.000 0.000 0.291 60 I C -0.978 175.102 176.117 -0.061 0.000 1.014 60 I CA -0.462 60.755 61.300 -0.138 0.000 1.093 60 I CB 1.469 39.282 38.000 -0.312 0.000 1.267 60 I HN -0.045 nan 8.210 nan 0.000 0.431 61 D N 5.905 126.337 120.400 0.054 0.000 2.455 61 D HA 0.056 4.696 4.640 0.000 0.000 0.241 61 D C -0.503 175.966 176.300 0.281 0.000 1.138 61 D CA 0.442 54.518 54.000 0.127 0.000 0.877 61 D CB 0.653 41.521 40.800 0.114 0.000 1.187 61 D HN 0.421 nan 8.370 nan 0.000 0.451 62 D N 2.165 122.744 120.400 0.298 0.000 2.274 62 D HA 0.121 4.761 4.640 0.000 0.000 0.239 62 D C -1.609 174.824 176.300 0.222 0.000 1.104 62 D CA -1.932 52.321 54.000 0.422 0.000 0.840 62 D CB 1.811 42.849 40.800 0.398 0.000 1.100 62 D HN 0.048 nan 8.370 nan 0.000 0.477 63 P HA -0.090 nan 4.420 nan 0.000 0.226 63 P C 1.051 178.363 177.300 0.019 0.000 1.153 63 P CA 0.873 64.013 63.100 0.067 0.000 0.777 63 P CB 0.074 31.788 31.700 0.022 0.000 0.794 64 T N -5.165 109.394 114.554 0.009 0.000 3.065 64 T HA 0.094 4.444 4.350 0.000 0.000 0.252 64 T C 0.320 175.034 174.700 0.023 0.000 1.099 64 T CA 0.059 62.152 62.100 -0.012 0.000 1.063 64 T CB -0.123 68.717 68.868 -0.047 0.000 0.948 64 T HN -0.060 nan 8.240 nan 0.000 0.506 65 D N 0.925 121.359 120.400 0.056 0.000 2.688 65 D HA 0.225 4.865 4.640 0.000 0.000 0.210 65 D C -2.581 173.758 176.300 0.066 0.000 1.333 65 D CA -1.541 52.491 54.000 0.053 0.000 0.920 65 D CB 2.321 43.156 40.800 0.057 0.000 1.554 65 D HN -0.122 nan 8.370 nan 0.000 0.579 66 P HA 0.075 nan 4.420 nan 0.000 0.245 66 P C 0.739 178.076 177.300 0.061 0.000 1.212 66 P CA 0.147 63.283 63.100 0.060 0.000 0.774 66 P CB 0.391 32.122 31.700 0.051 0.000 0.999 67 R N -0.449 120.079 120.500 0.047 0.000 2.310 67 R HA 0.235 4.575 4.340 0.000 0.000 0.202 67 R C 1.750 178.055 176.300 0.009 0.000 0.933 67 R CA 0.278 56.397 56.100 0.032 0.000 1.054 67 R CB -0.172 30.129 30.300 0.002 0.000 0.985 67 R HN 0.260 nan 8.270 nan 0.000 0.489 68 L N 0.249 121.490 121.223 0.031 0.000 2.640 68 L HA 0.139 4.479 4.340 0.000 0.000 0.230 68 L C 0.465 177.344 176.870 0.015 0.000 1.123 68 L CA -0.253 54.594 54.840 0.012 0.000 0.900 68 L CB -0.034 42.062 42.059 0.061 0.000 1.146 68 L HN 0.065 nan 8.230 nan 0.000 0.484 69 N N 1.372 120.100 118.700 0.046 0.000 2.402 69 N HA 0.055 4.795 4.740 0.000 0.000 0.252 69 N C 1.085 176.659 175.510 0.106 0.000 1.118 69 N CA 0.291 53.373 53.050 0.054 0.000 0.945 69 N CB 1.812 40.339 38.487 0.066 0.000 1.147 69 N HN 0.124 nan 8.380 nan 0.000 0.495 70 G N 3.109 111.975 108.800 0.111 0.000 2.440 70 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 70 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 70 G C 1.274 176.377 174.900 0.339 0.000 1.154 70 G CA 0.970 46.235 45.100 0.274 0.000 0.767 70 G HN 0.681 nan 8.290 nan 0.000 0.552 71 A N 0.479 123.415 122.820 0.193 0.000 2.067 71 A HA 0.115 4.435 4.320 0.000 0.000 0.219 71 A C 2.608 180.268 177.584 0.126 0.000 1.158 71 A CA 1.965 54.081 52.037 0.132 0.000 0.661 71 A CB -0.339 18.706 19.000 0.075 0.000 0.801 71 A HN 0.291 nan 8.150 nan 0.000 0.452 72 S N -2.246 113.544 115.700 0.150 0.000 2.423 72 S HA -0.079 4.391 4.470 0.000 0.000 0.231 72 S C 1.633 176.348 174.600 0.191 0.000 1.014 72 S CA 1.288 59.573 58.200 0.141 0.000 0.965 72 S CB -0.335 62.947 63.200 0.136 0.000 0.785 72 S HN 0.772 nan 8.310 nan 0.000 0.495 73 Y N 0.632 120.999 120.300 0.110 0.000 2.522 73 Y HA 0.289 4.839 4.550 0.000 0.000 0.277 73 Y C 1.769 177.712 175.900 0.071 0.000 1.104 73 Y CA 0.018 58.195 58.100 0.128 0.000 1.260 73 Y CB -0.174 38.420 38.460 0.223 0.000 1.151 73 Y HN 0.125 nan 8.280 nan 0.000 0.539 74 L N 1.731 123.065 121.223 0.185 0.000 2.012 74 L HA -0.052 4.288 4.340 0.000 0.000 0.210 74 L C -1.011 175.766 176.870 -0.154 0.000 1.073 74 L CA 2.084 56.821 54.840 -0.171 0.000 0.748 74 L CB -1.572 40.233 42.059 -0.424 0.000 0.891 74 L HN 0.041 nan 8.230 nan 0.000 0.431 75 P HA -0.105 nan 4.420 nan 0.000 0.215 75 P C 1.828 179.067 177.300 -0.102 0.000 1.153 75 P CA 1.728 64.780 63.100 -0.081 0.000 0.853 75 P CB -0.012 31.661 31.700 -0.046 0.000 0.788 76 S N -1.339 114.280 115.700 -0.136 0.000 2.382 76 S HA -0.179 4.291 4.470 0.000 0.000 0.228 76 S C 2.092 176.555 174.600 -0.228 0.000 1.027 76 S CA 1.208 59.299 58.200 -0.181 0.000 0.991 76 S CB -1.438 61.624 63.200 -0.230 0.000 0.823 76 S HN 0.278 nan 8.310 nan 0.000 0.469 77 C N 1.668 120.810 119.300 -0.263 0.000 2.453 77 C HA 0.052 4.512 4.460 0.000 0.000 0.277 77 C C 2.426 177.399 174.990 -0.029 0.000 1.262 77 C CA 0.470 59.404 59.018 -0.140 0.000 1.718 77 C CB -1.550 26.199 27.740 0.014 0.000 2.031 77 C HN 0.558 nan 8.230 nan 0.000 0.480 78 L N 1.298 122.488 121.223 -0.056 0.000 2.012 78 L HA -0.117 4.223 4.340 0.000 0.000 0.210 78 L C 2.998 179.855 176.870 -0.022 0.000 1.073 78 L CA 1.892 56.720 54.840 -0.019 0.000 0.748 78 L CB -0.803 41.227 42.059 -0.049 0.000 0.891 78 L HN 0.425 nan 8.230 nan 0.000 0.431 79 A N -0.860 121.926 122.820 -0.057 0.000 2.015 79 A HA -0.164 4.156 4.320 0.000 0.000 0.219 79 A C 2.337 179.873 177.584 -0.081 0.000 1.163 79 A CA 2.050 54.059 52.037 -0.047 0.000 0.646 79 A CB -0.783 18.188 19.000 -0.049 0.000 0.806 79 A HN 0.396 nan 8.150 nan 0.000 0.448 80 T N -0.801 113.649 114.554 -0.174 0.000 2.746 80 T HA -0.111 4.239 4.350 0.000 0.000 0.267 80 T C 1.553 176.048 174.700 -0.341 0.000 1.039 80 T CA 1.587 63.496 62.100 -0.318 0.000 1.142 80 T CB -0.332 68.217 68.868 -0.531 0.000 0.866 80 T HN 0.635 nan 8.240 nan 0.000 0.444 81 H N -0.051 119.010 119.070 -0.014 0.000 2.586 81 H HA 0.359 4.915 4.556 -0.000 0.000 0.273 81 H C 0.608 175.905 175.328 -0.052 0.000 0.997 81 H CA -0.203 55.835 56.048 -0.017 0.000 1.177 81 H CB -0.165 29.599 29.762 0.003 0.000 1.471 81 H HN 0.297 nan 8.280 nan 0.000 0.538 82 L N 3.851 125.087 121.223 0.023 0.000 2.514 82 L HA 0.026 4.366 4.340 0.000 0.000 0.280 82 L C -1.676 175.071 176.870 -0.204 0.000 1.223 82 L CA -1.271 53.521 54.840 -0.082 0.000 0.864 82 L CB 0.052 42.123 42.059 0.020 0.000 1.118 82 L HN -0.015 nan 8.230 nan 0.000 0.494 83 P HA 0.342 nan 4.420 nan 0.000 0.279 83 P C -1.071 176.069 177.300 -0.266 0.000 1.239 83 P CA -0.258 62.440 63.100 -0.671 0.000 0.789 83 P CB 1.291 32.335 31.700 -1.093 0.000 0.933 84 L N 2.120 123.245 121.223 -0.163 0.000 2.401 84 L HA 0.376 4.716 4.340 0.000 0.000 0.266 84 L C 0.940 177.788 176.870 -0.038 0.000 0.991 84 L CA -0.524 54.279 54.840 -0.063 0.000 0.818 84 L CB 2.482 44.534 42.059 -0.011 0.000 1.321 84 L HN 0.276 nan 8.230 nan 0.000 0.413 85 D N 1.261 121.657 120.400 -0.007 0.000 2.324 85 D HA 0.181 4.821 4.640 0.000 0.000 0.212 85 D C -0.322 176.003 176.300 0.042 0.000 0.984 85 D CA 0.843 54.853 54.000 0.017 0.000 0.885 85 D CB 1.474 42.289 40.800 0.025 0.000 0.996 85 D HN 0.098 nan 8.370 nan 0.000 0.505 86 L N 0.721 121.977 121.223 0.055 0.000 2.513 86 L HA 0.308 4.648 4.340 0.000 0.000 0.261 86 L C -1.784 175.127 176.870 0.068 0.000 0.945 86 L CA -0.704 54.174 54.840 0.063 0.000 0.848 86 L CB 2.418 44.524 42.059 0.077 0.000 1.334 86 L HN -0.344 nan 8.230 nan 0.000 0.407 87 V N 5.713 125.668 119.914 0.069 0.000 2.384 87 V HA 0.497 4.617 4.120 0.000 0.000 0.287 87 V C 0.069 176.233 176.094 0.116 0.000 1.020 87 V CA -0.416 61.939 62.300 0.090 0.000 0.850 87 V CB 1.450 33.310 31.823 0.061 0.000 0.987 87 V HN 0.583 nan 8.190 nan 0.000 0.436 88 I N 6.136 126.802 120.570 0.159 0.000 2.312 88 I HA 0.416 4.586 4.170 0.000 0.000 0.291 88 I C -0.387 175.878 176.117 0.247 0.000 1.031 88 I CA -0.086 61.324 61.300 0.184 0.000 1.293 88 I CB 0.979 39.110 38.000 0.218 0.000 1.403 88 I HN 0.444 nan 8.210 nan 0.000 0.484 89 I N 7.389 128.088 120.570 0.215 0.000 2.354 89 I HA 0.364 4.534 4.170 0.000 0.000 0.286 89 I C -0.275 175.974 176.117 0.221 0.000 1.007 89 I CA -0.311 61.144 61.300 0.257 0.000 1.167 89 I CB 1.489 39.621 38.000 0.220 0.000 1.320 89 I HN 0.579 nan 8.210 nan 0.000 0.458 90 M N 8.491 128.237 119.600 0.243 0.000 2.023 90 M HA 0.584 5.064 4.480 0.000 0.000 0.325 90 M C -1.831 174.586 176.300 0.194 0.000 0.963 90 M CA -0.192 55.243 55.300 0.225 0.000 0.928 90 M CB 0.719 33.455 32.600 0.226 0.000 1.429 90 M HN 0.541 nan 8.290 nan 0.000 0.404 91 L N 2.443 123.792 121.223 0.209 0.000 2.491 91 L HA 0.838 5.178 4.340 0.000 0.000 0.254 91 L C 0.558 177.565 176.870 0.227 0.000 1.048 91 L CA -0.393 54.541 54.840 0.156 0.000 0.855 91 L CB 2.570 44.696 42.059 0.112 0.000 1.466 91 L HN 0.816 nan 8.230 nan 0.000 0.409 92 G N -0.773 108.110 108.800 0.139 0.000 2.545 92 G HA2 -0.226 3.734 3.960 0.000 0.000 0.195 92 G HA3 -0.226 3.734 3.960 0.000 0.000 0.195 92 G C 0.786 175.717 174.900 0.052 0.000 1.009 92 G CA 0.306 45.483 45.100 0.129 0.000 0.703 92 G HN 0.524 nan 8.290 nan 0.000 0.479 93 T N 1.681 116.262 114.554 0.046 0.000 2.684 93 T HA -0.125 4.225 4.350 0.000 0.000 0.267 93 T C 2.161 176.945 174.700 0.141 0.000 1.036 93 T CA 1.638 63.767 62.100 0.049 0.000 1.148 93 T CB -0.298 68.561 68.868 -0.016 0.000 0.863 93 T HN 0.403 nan 8.240 nan 0.000 0.436 94 N N 1.175 119.928 118.700 0.088 0.000 2.244 94 N HA -0.096 4.644 4.740 0.000 0.000 0.183 94 N C 1.372 176.892 175.510 0.016 0.000 1.016 94 N CA 1.182 54.277 53.050 0.074 0.000 0.866 94 N CB -0.351 38.166 38.487 0.050 0.000 0.980 94 N HN 0.446 nan 8.380 nan 0.000 0.430 95 D N -0.381 119.967 120.400 -0.087 0.000 2.265 95 D HA -0.111 4.529 4.640 0.000 0.000 0.208 95 D C 1.820 178.110 176.300 -0.017 0.000 0.977 95 D CA 1.165 55.047 54.000 -0.197 0.000 0.871 95 D CB -0.308 40.394 40.800 -0.163 0.000 0.925 95 D HN 0.402 nan 8.370 nan 0.000 0.485 96 T N -2.163 112.413 114.554 0.036 0.000 3.148 96 T HA 0.028 4.378 4.350 0.000 0.000 0.253 96 T C 0.725 175.432 174.700 0.012 0.000 1.134 96 T CA -0.229 61.902 62.100 0.053 0.000 1.051 96 T CB -0.104 68.814 68.868 0.084 0.000 0.959 96 T HN -0.072 nan 8.240 nan 0.000 0.525 97 K N 0.902 121.224 120.400 -0.130 0.000 2.436 97 K HA 0.411 4.731 4.320 0.000 0.000 0.275 97 K C 1.559 177.938 176.600 -0.368 0.000 0.999 97 K CA 0.068 56.075 56.287 -0.466 0.000 0.980 97 K CB 0.550 32.527 32.500 -0.872 0.000 0.919 97 K HN 0.199 nan 8.250 nan 0.000 0.484 98 A N 3.236 125.894 122.820 -0.269 0.000 1.940 98 A HA -0.219 4.101 4.320 0.000 0.000 0.219 98 A C 1.902 179.415 177.584 -0.119 0.000 1.176 98 A CA 1.617 53.576 52.037 -0.131 0.000 0.631 98 A CB -0.885 18.068 19.000 -0.078 0.000 0.814 98 A HN 0.893 nan 8.150 nan 0.000 0.446 99 Y N -3.378 116.751 120.300 -0.284 0.000 2.421 99 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 99 Y C 1.747 177.487 175.900 -0.266 0.000 1.136 99 Y CA 0.747 58.660 58.100 -0.312 0.000 1.255 99 Y CB -0.865 37.341 38.460 -0.423 0.000 0.991 99 Y HN 0.215 nan 8.280 nan 0.000 0.552 100 F N 0.737 120.538 119.950 -0.249 0.000 2.456 100 F HA 0.135 4.662 4.527 0.000 0.000 0.298 100 F C 0.947 176.701 175.800 -0.078 0.000 1.104 100 F CA 0.457 58.359 58.000 -0.163 0.000 1.435 100 F CB -0.100 38.745 39.000 -0.259 0.000 1.078 100 F HN -0.149 nan 8.300 nan 0.000 0.546 101 R N 0.638 121.185 120.500 0.079 0.000 3.516 101 R HA -0.200 4.140 4.340 0.000 0.000 0.271 101 R C -0.422 175.908 176.300 0.050 0.000 1.098 101 R CA 0.285 56.415 56.100 0.050 0.000 0.732 101 R CB -1.852 28.476 30.300 0.047 0.000 1.152 101 R HN 0.284 nan 8.270 nan 0.000 0.455 102 R N 0.566 121.096 120.500 0.051 0.000 2.428 102 R HA 0.260 4.600 4.340 0.000 0.000 0.294 102 R C 0.739 177.043 176.300 0.007 0.000 1.000 102 R CA -0.033 56.080 56.100 0.022 0.000 0.960 102 R CB 1.315 31.616 30.300 0.001 0.000 1.076 102 R HN 0.200 nan 8.270 nan 0.000 0.475 103 T N -0.400 114.155 114.554 0.001 0.000 2.874 103 T HA 0.211 4.561 4.350 0.000 0.000 0.281 103 T C -1.876 172.819 174.700 -0.009 0.000 0.994 103 T CA -1.760 60.336 62.100 -0.006 0.000 1.015 103 T CB 1.326 70.189 68.868 -0.008 0.000 1.028 103 T HN 0.235 nan 8.240 nan 0.000 0.523 104 P HA -0.066 nan 4.420 nan 0.000 0.216 104 P C 1.648 178.951 177.300 0.005 0.000 1.150 104 P CA 0.341 63.428 63.100 -0.022 0.000 0.837 104 P CB -0.054 31.618 31.700 -0.048 0.000 0.786 105 L N 0.047 121.268 121.223 -0.004 0.000 2.017 105 L HA -0.169 4.171 4.340 0.000 0.000 0.208 105 L C 1.615 178.491 176.870 0.010 0.000 1.073 105 L CA 2.083 56.923 54.840 0.001 0.000 0.745 105 L CB -1.379 40.669 42.059 -0.018 0.000 0.894 105 L HN -0.128 nan 8.230 nan 0.000 0.432 106 D N -0.206 120.196 120.400 0.004 0.000 2.149 106 D HA -0.218 4.422 4.640 0.000 0.000 0.198 106 D C 2.290 178.597 176.300 0.012 0.000 0.990 106 D CA 2.027 56.028 54.000 0.001 0.000 0.839 106 D CB -0.123 40.674 40.800 -0.005 0.000 0.948 106 D HN 0.477 nan 8.370 nan 0.000 0.460 107 I N 0.973 121.564 120.570 0.035 0.000 2.286 107 I HA -0.175 3.995 4.170 0.000 0.000 0.245 107 I C 2.533 178.750 176.117 0.167 0.000 1.104 107 I CA 0.748 62.094 61.300 0.078 0.000 1.397 107 I CB -0.237 37.814 38.000 0.085 0.000 1.072 107 I HN -0.098 nan 8.210 nan 0.000 0.417 108 A N 1.180 124.124 122.820 0.207 0.000 1.940 108 A HA -0.167 4.153 4.320 0.000 0.000 0.219 108 A C 2.301 179.906 177.584 0.035 0.000 1.176 108 A CA 1.474 53.626 52.037 0.191 0.000 0.631 108 A CB -0.845 18.261 19.000 0.175 0.000 0.814 108 A HN 0.386 nan 8.150 nan 0.000 0.446 109 L N -0.818 120.417 121.223 0.020 0.000 2.093 109 L HA -0.103 4.237 4.340 0.000 0.000 0.208 109 L C 2.817 179.682 176.870 -0.008 0.000 1.085 109 L CA 0.962 55.798 54.840 -0.006 0.000 0.755 109 L CB -0.720 41.332 42.059 -0.011 0.000 0.904 109 L HN 0.487 nan 8.230 nan 0.000 0.435 110 G N -0.263 108.536 108.800 -0.002 0.000 2.421 110 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 110 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 110 G C 1.556 176.449 174.900 -0.012 0.000 1.171 110 G CA 0.937 46.034 45.100 -0.006 0.000 0.775 110 G HN 0.199 nan 8.290 nan 0.000 0.543 111 M N 2.351 121.924 119.600 -0.046 0.000 2.108 111 M HA -0.113 4.367 4.480 0.000 0.000 0.261 111 M C 2.760 179.008 176.300 -0.086 0.000 1.066 111 M CA 2.173 57.395 55.300 -0.130 0.000 1.107 111 M CB -0.526 31.812 32.600 -0.437 0.000 1.356 111 M HN 0.331 nan 8.290 nan 0.000 0.406 112 S N -0.963 114.702 115.700 -0.060 0.000 2.383 112 S HA -0.127 4.343 4.470 0.000 0.000 0.229 112 S C 1.883 176.481 174.600 -0.004 0.000 1.030 112 S CA 1.592 59.779 58.200 -0.022 0.000 1.002 112 S CB -1.363 61.832 63.200 -0.008 0.000 0.829 112 S HN 0.383 nan 8.310 nan 0.000 0.467 113 V N 2.302 122.215 119.914 -0.002 0.000 2.295 113 V HA -0.137 3.983 4.120 0.000 0.000 0.246 113 V C 2.619 178.717 176.094 0.007 0.000 1.049 113 V CA 1.994 64.298 62.300 0.007 0.000 1.024 113 V CB -0.862 30.968 31.823 0.011 0.000 0.648 113 V HN 0.505 nan 8.190 nan 0.000 0.447 114 L N -0.628 120.601 121.223 0.010 0.000 2.046 114 L HA -0.144 4.196 4.340 0.000 0.000 0.208 114 L C 2.495 179.362 176.870 -0.005 0.000 1.077 114 L CA 1.075 55.921 54.840 0.009 0.000 0.747 114 L CB -0.830 41.261 42.059 0.053 0.000 0.896 114 L HN 0.187 nan 8.230 nan 0.000 0.432 115 V N -0.270 119.643 119.914 -0.002 0.000 2.287 115 V HA -0.313 3.807 4.120 0.000 0.000 0.248 115 V C 2.604 178.702 176.094 0.007 0.000 1.053 115 V CA 2.501 64.805 62.300 0.006 0.000 1.027 115 V CB -0.837 30.991 31.823 0.009 0.000 0.646 115 V HN 0.484 nan 8.190 nan 0.000 0.447 116 T N -0.686 113.873 114.554 0.009 0.000 2.788 116 T HA -0.267 4.083 4.350 0.000 0.000 0.268 116 T C 1.919 176.620 174.700 0.001 0.000 1.044 116 T CA 1.669 63.775 62.100 0.011 0.000 1.139 116 T CB -0.273 68.605 68.868 0.017 0.000 0.867 116 T HN 0.561 nan 8.240 nan 0.000 0.454 117 Q N 0.179 119.974 119.800 -0.009 0.000 2.124 117 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 117 Q C 2.547 178.529 176.000 -0.029 0.000 0.977 117 Q CA 1.152 56.941 55.803 -0.023 0.000 0.850 117 Q CB -0.354 28.360 28.738 -0.039 0.000 0.901 117 Q HN 0.369 nan 8.270 nan 0.000 0.429 118 V N 1.023 120.920 119.914 -0.028 0.000 2.307 118 V HA -0.245 3.875 4.120 0.000 0.000 0.245 118 V C 2.125 178.217 176.094 -0.002 0.000 1.045 118 V CA 1.532 63.820 62.300 -0.020 0.000 1.024 118 V CB -0.491 31.326 31.823 -0.011 0.000 0.651 118 V HN 0.357 nan 8.190 nan 0.000 0.449 119 L N 0.719 121.945 121.223 0.004 0.000 2.275 119 L HA -0.093 4.247 4.340 0.000 0.000 0.215 119 L C 2.224 179.099 176.870 0.009 0.000 1.119 119 L CA 1.786 56.632 54.840 0.010 0.000 0.790 119 L CB -0.813 41.254 42.059 0.013 0.000 0.919 119 L HN 0.577 nan 8.230 nan 0.000 0.443 120 T N -4.997 109.559 114.554 0.005 0.000 3.145 120 T HA 0.056 4.406 4.350 0.000 0.000 0.255 120 T C 1.445 176.147 174.700 0.004 0.000 1.039 120 T CA 0.325 62.428 62.100 0.005 0.000 0.928 120 T CB 0.058 68.928 68.868 0.003 0.000 1.029 120 T HN 0.281 nan 8.240 nan 0.000 0.554 121 S N 0.627 116.329 115.700 0.004 0.000 2.593 121 S HA 0.529 4.999 4.470 0.000 0.000 0.217 121 S C 1.149 175.761 174.600 0.021 0.000 0.966 121 S CA -0.247 57.956 58.200 0.005 0.000 0.914 121 S CB -0.447 62.751 63.200 -0.004 0.000 0.776 121 S HN 0.757 nan 8.310 nan 0.000 0.523 122 A N 0.880 123.715 122.820 0.026 0.000 2.561 122 A HA 0.489 4.809 4.320 0.000 0.000 0.234 122 A C 1.631 179.239 177.584 0.040 0.000 1.055 122 A CA 0.411 52.473 52.037 0.042 0.000 0.756 122 A CB -1.027 17.993 19.000 0.034 0.000 0.986 122 A HN 1.537 nan 8.150 nan 0.000 0.505 123 G N 1.124 109.962 108.800 0.063 0.000 2.320 123 G HA2 0.065 4.025 3.960 0.000 0.000 0.242 123 G HA3 0.065 4.025 3.960 0.000 0.000 0.242 123 G C 1.877 176.807 174.900 0.049 0.000 1.033 123 G CA 0.989 46.115 45.100 0.044 0.000 0.620 123 G HN 2.967 nan 8.290 nan 0.000 0.517 124 G N -1.074 107.753 108.800 0.045 0.000 2.596 124 G HA2 -0.059 3.901 3.960 0.000 0.000 0.295 124 G HA3 -0.059 3.901 3.960 0.000 0.000 0.295 124 G C 0.323 175.230 174.900 0.013 0.000 1.240 124 G CA 1.336 46.456 45.100 0.033 0.000 0.985 124 G HN 1.641 nan 8.290 nan 0.000 0.555 125 V N 1.607 121.528 119.914 0.011 0.000 2.318 125 V HA 0.574 4.694 4.120 0.000 0.000 0.271 125 V C 1.345 177.437 176.094 -0.003 0.000 1.030 125 V CA 1.081 63.380 62.300 -0.002 0.000 0.844 125 V CB 0.054 31.872 31.823 -0.009 0.000 1.015 125 V HN 2.664 nan 8.190 nan 0.000 0.460 126 G N 3.774 112.566 108.800 -0.013 0.000 2.143 126 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 126 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 126 G C 0.296 175.165 174.900 -0.051 0.000 0.991 126 G CA 0.530 45.614 45.100 -0.027 0.000 0.689 126 G HN 1.109 nan 8.290 nan 0.000 0.522 127 T N -3.762 110.758 114.554 -0.057 0.000 2.940 127 T HA 0.695 5.045 4.350 0.000 0.000 0.288 127 T C 1.232 175.841 174.700 -0.150 0.000 1.045 127 T CA 0.783 62.795 62.100 -0.146 0.000 1.018 127 T CB 1.769 70.549 68.868 -0.148 0.000 1.151 127 T HN 0.855 nan 8.240 nan 0.000 0.529 128 T N -1.651 112.733 114.554 -0.284 0.000 3.122 128 T HA 0.276 4.626 4.350 0.000 0.000 0.250 128 T C 0.196 174.827 174.700 -0.115 0.000 1.067 128 T CA -0.373 61.611 62.100 -0.193 0.000 0.966 128 T CB -0.917 67.822 68.868 -0.214 0.000 1.002 128 T HN 0.635 nan 8.240 nan 0.000 0.542 129 Y N 3.012 123.310 120.300 -0.003 0.000 2.326 129 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 129 Y C -1.738 174.162 175.900 0.000 0.000 1.240 129 Y CA -2.623 55.477 58.100 -0.000 0.000 1.365 129 Y CB 0.676 39.138 38.460 0.002 0.000 1.289 129 Y HN 0.090 nan 8.280 nan 0.000 0.548 130 P HA 0.191 nan 4.420 nan 0.000 0.278 130 P C -1.204 176.141 177.300 0.075 0.000 1.266 130 P CA -0.537 62.621 63.100 0.098 0.000 0.807 130 P CB 0.858 32.603 31.700 0.076 0.000 1.094 131 A N 2.292 125.141 122.820 0.048 0.000 2.477 131 A HA 0.417 4.737 4.320 0.000 0.000 0.246 131 A C -1.826 175.775 177.584 0.028 0.000 1.078 131 A CA -0.976 51.081 52.037 0.033 0.000 0.770 131 A CB -1.319 17.696 19.000 0.025 0.000 1.011 131 A HN 0.439 nan 8.150 nan 0.000 0.494 132 P HA 0.209 nan 4.420 nan 0.000 0.274 132 P C -0.404 176.912 177.300 0.027 0.000 1.246 132 P CA -0.302 62.811 63.100 0.022 0.000 0.795 132 P CB 0.590 32.303 31.700 0.021 0.000 1.006 133 K N -0.261 120.159 120.400 0.033 0.000 2.149 133 K HA 0.408 4.728 4.320 0.000 0.000 0.245 133 K C -0.294 176.331 176.600 0.043 0.000 1.024 133 K CA -0.519 55.791 56.287 0.037 0.000 0.899 133 K CB 0.383 32.907 32.500 0.041 0.000 1.038 133 K HN 0.170 nan 8.250 nan 0.000 0.496 134 V N 2.295 122.238 119.914 0.048 0.000 2.709 134 V HA 0.416 4.536 4.120 0.000 0.000 0.308 134 V C -1.833 174.302 176.094 0.069 0.000 1.062 134 V CA -0.984 61.350 62.300 0.056 0.000 0.901 134 V CB 1.773 33.624 31.823 0.048 0.000 1.003 134 V HN 0.500 nan 8.190 nan 0.000 0.425 135 L N 7.220 128.490 121.223 0.078 0.000 2.319 135 L HA 0.675 5.015 4.340 0.000 0.000 0.281 135 L C -0.678 176.255 176.870 0.104 0.000 1.005 135 L CA -0.010 54.880 54.840 0.084 0.000 0.828 135 L CB 1.750 43.842 42.059 0.055 0.000 1.227 135 L HN 0.483 nan 8.230 nan 0.000 0.415 136 V N 6.082 126.076 119.914 0.134 0.000 2.461 136 V HA 0.444 4.564 4.120 0.000 0.000 0.275 136 V C -0.210 175.989 176.094 0.177 0.000 1.047 136 V CA -0.440 61.953 62.300 0.156 0.000 0.955 136 V CB 1.451 33.386 31.823 0.187 0.000 0.988 136 V HN 0.532 nan 8.190 nan 0.000 0.471 137 V N 4.600 124.622 119.914 0.180 0.000 2.444 137 V HA 0.374 4.494 4.120 0.000 0.000 0.294 137 V C 0.215 176.492 176.094 0.305 0.000 1.022 137 V CA -0.628 61.749 62.300 0.130 0.000 0.850 137 V CB 2.112 33.995 31.823 0.099 0.000 0.992 137 V HN 0.973 nan 8.190 nan 0.000 0.426 138 S N 6.598 122.475 115.700 0.296 0.000 2.528 138 S HA 0.459 4.929 4.470 0.000 0.000 0.277 138 S C -2.158 172.471 174.600 0.049 0.000 1.297 138 S CA -1.066 57.257 58.200 0.205 0.000 1.052 138 S CB 0.917 64.178 63.200 0.101 0.000 0.917 138 S HN 0.605 nan 8.310 nan 0.000 0.492 139 P HA 0.349 nan 4.420 nan 0.000 0.274 139 P C -2.756 174.540 177.300 -0.007 0.000 1.246 139 P CA -1.671 61.460 63.100 0.052 0.000 0.795 139 P CB -0.745 30.989 31.700 0.057 0.000 1.006 140 P HA 0.261 nan 4.420 nan 0.000 0.272 140 P C -2.370 174.900 177.300 -0.049 0.000 1.230 140 P CA -1.429 61.651 63.100 -0.034 0.000 0.788 140 P CB -1.365 30.320 31.700 -0.026 0.000 0.949 141 P HA 0.058 nan 4.420 nan 0.000 0.267 141 P C -0.123 177.116 177.300 -0.103 0.000 1.200 141 P CA 0.325 63.372 63.100 -0.089 0.000 0.772 141 P CB 0.265 31.916 31.700 -0.082 0.000 0.855 142 L N 1.336 122.470 121.223 -0.148 0.000 2.476 142 L HA 0.420 4.760 4.340 0.000 0.000 0.264 142 L C 0.901 177.679 176.870 -0.154 0.000 1.224 142 L CA -0.008 54.705 54.840 -0.212 0.000 0.821 142 L CB 0.057 41.922 42.059 -0.323 0.000 1.101 142 L HN 0.415 nan 8.230 nan 0.000 0.488 143 A N 1.694 124.417 122.820 -0.162 0.000 2.437 143 A HA 0.794 5.114 4.320 0.000 0.000 0.292 143 A C -2.614 174.912 177.584 -0.096 0.000 1.173 143 A CA -1.759 50.217 52.037 -0.100 0.000 0.785 143 A CB 1.005 19.963 19.000 -0.069 0.000 1.351 143 A HN 0.420 nan 8.150 nan 0.000 0.431 144 P HA 0.238 nan 4.420 nan 0.000 0.265 144 P C -0.857 176.437 177.300 -0.009 0.000 1.193 144 P CA 0.782 63.868 63.100 -0.024 0.000 0.765 144 P CB 0.213 31.911 31.700 -0.004 0.000 0.823 145 M N 6.078 125.688 119.600 0.018 0.000 2.072 145 M HA 0.283 4.763 4.480 0.000 0.000 0.331 145 M C -1.764 174.620 176.300 0.140 0.000 1.004 145 M CA -1.777 53.569 55.300 0.077 0.000 0.952 145 M CB 2.093 34.746 32.600 0.088 0.000 1.511 145 M HN 0.197 nan 8.290 nan 0.000 0.422 146 P HA -0.106 nan 4.420 nan 0.000 0.223 146 P C -0.028 177.374 177.300 0.170 0.000 1.151 146 P CA 1.057 64.242 63.100 0.142 0.000 0.787 146 P CB 0.062 31.838 31.700 0.127 0.000 0.788 147 H N 1.120 120.317 119.070 0.211 0.000 2.690 147 H HA 0.083 4.639 4.556 0.000 0.000 0.314 147 H C -1.361 174.086 175.328 0.199 0.000 1.069 147 H CA -1.744 54.428 56.048 0.207 0.000 1.436 147 H CB 1.222 31.130 29.762 0.242 0.000 1.462 147 H HN -0.050 nan 8.280 nan 0.000 0.511 148 P HA -0.167 nan 4.420 nan 0.000 0.220 148 P C 1.790 179.297 177.300 0.344 0.000 1.148 148 P CA 1.022 64.230 63.100 0.180 0.000 0.803 148 P CB 0.051 31.792 31.700 0.068 0.000 0.782 149 W N 0.196 121.729 121.300 0.388 0.000 2.409 149 W HA -0.093 4.566 4.660 -0.000 0.000 0.299 149 W C 1.893 178.544 176.519 0.219 0.000 1.203 149 W CA 0.628 58.090 57.345 0.195 0.000 1.298 149 W CB -0.794 28.682 29.460 0.027 0.000 1.127 149 W HN -0.153 nan 8.180 nan 0.000 0.528 150 F N 1.214 121.298 119.950 0.223 0.000 2.171 150 F HA -0.289 4.238 4.527 0.000 0.000 0.300 150 F C 2.709 178.573 175.800 0.106 0.000 1.090 150 F CA 1.454 59.533 58.000 0.132 0.000 1.293 150 F CB -0.476 38.655 39.000 0.219 0.000 1.013 150 F HN -0.063 nan 8.300 nan 0.000 0.486 151 Q N 0.425 120.397 119.800 0.288 0.000 2.061 151 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 151 Q C 2.278 178.309 176.000 0.051 0.000 0.984 151 Q CA 1.613 57.510 55.803 0.157 0.000 0.846 151 Q CB -0.367 28.446 28.738 0.125 0.000 0.902 151 Q HN 0.479 nan 8.270 nan 0.000 0.421 152 L N 0.565 121.759 121.223 -0.049 0.000 1.989 152 L HA -0.212 4.128 4.340 0.000 0.000 0.211 152 L C 2.476 179.178 176.870 -0.280 0.000 1.071 152 L CA 1.348 56.080 54.840 -0.181 0.000 0.749 152 L CB -0.550 41.343 42.059 -0.277 0.000 0.890 152 L HN 0.385 nan 8.230 nan 0.000 0.431 153 I N -4.427 115.856 120.570 -0.478 0.000 2.676 153 I HA -0.206 3.964 4.170 0.000 0.000 0.259 153 I C 1.554 177.443 176.117 -0.379 0.000 1.194 153 I CA 1.398 62.416 61.300 -0.469 0.000 1.473 153 I CB -0.320 37.320 38.000 -0.600 0.000 1.096 153 I HN 0.028 nan 8.210 nan 0.000 0.443 154 F N 1.905 121.782 119.950 -0.122 0.000 2.641 154 F HA 0.305 4.832 4.527 -0.000 0.000 0.302 154 F C 1.118 176.868 175.800 -0.082 0.000 1.098 154 F CA -0.467 57.473 58.000 -0.100 0.000 1.318 154 F CB 0.042 38.976 39.000 -0.111 0.000 1.035 154 F HN 0.098 nan 8.300 nan 0.000 0.551 155 E N 0.430 120.654 120.200 0.041 0.000 2.465 155 E HA 0.183 4.533 4.350 0.000 0.000 0.260 155 E C 1.358 177.969 176.600 0.019 0.000 0.980 155 E CA 0.986 57.400 56.400 0.024 0.000 0.927 155 E CB 0.311 30.006 29.700 -0.009 0.000 0.934 155 E HN 0.541 nan 8.360 nan 0.000 0.459 156 G N 2.916 111.729 108.800 0.021 0.000 2.234 156 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 156 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 156 G C 0.859 175.772 174.900 0.022 0.000 0.987 156 G CA 0.455 45.562 45.100 0.012 0.000 0.625 156 G HN 0.775 nan 8.290 nan 0.000 0.532 157 G N -0.025 108.812 108.800 0.062 0.000 2.430 157 G HA2 0.175 4.135 3.960 0.000 0.000 0.216 157 G HA3 0.175 4.135 3.960 0.000 0.000 0.216 157 G C 1.234 176.140 174.900 0.010 0.000 1.146 157 G CA 1.396 46.548 45.100 0.086 0.000 0.793 157 G HN 0.581 nan 8.290 nan 0.000 0.537 158 E N -0.045 120.142 120.200 -0.023 0.000 2.070 158 E HA -0.227 4.123 4.350 0.000 0.000 0.197 158 E C 2.392 178.962 176.600 -0.050 0.000 1.004 158 E CA 1.367 57.729 56.400 -0.063 0.000 0.805 158 E CB -0.126 29.538 29.700 -0.061 0.000 0.744 158 E HN 0.562 nan 8.360 nan 0.000 0.451 159 Q N 0.916 120.697 119.800 -0.032 0.000 2.079 159 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 159 Q C 1.828 177.803 176.000 -0.040 0.000 0.974 159 Q CA 1.436 57.218 55.803 -0.034 0.000 0.840 159 Q CB 0.142 28.865 28.738 -0.024 0.000 0.898 159 Q HN 0.093 nan 8.270 nan 0.000 0.430 160 K N -0.341 120.040 120.400 -0.033 0.000 2.097 160 K HA -0.128 4.192 4.320 0.000 0.000 0.206 160 K C 2.173 178.733 176.600 -0.067 0.000 1.049 160 K CA 1.777 58.039 56.287 -0.041 0.000 0.933 160 K CB -0.202 32.284 32.500 -0.023 0.000 0.717 160 K HN 0.421 nan 8.250 nan 0.000 0.442 161 T N -1.075 113.438 114.554 -0.068 0.000 2.962 161 T HA -0.126 4.224 4.350 0.000 0.000 0.270 161 T C 2.043 176.680 174.700 -0.104 0.000 1.088 161 T CA 1.527 63.569 62.100 -0.097 0.000 1.127 161 T CB -0.723 68.086 68.868 -0.098 0.000 0.883 161 T HN 0.319 nan 8.240 nan 0.000 0.493 162 T N -0.083 114.420 114.554 -0.085 0.000 3.025 162 T HA -0.012 4.338 4.350 0.000 0.000 0.270 162 T C 1.572 176.220 174.700 -0.086 0.000 1.126 162 T CA 0.755 62.807 62.100 -0.080 0.000 1.105 162 T CB -0.268 68.562 68.868 -0.063 0.000 0.884 162 T HN 0.354 nan 8.240 nan 0.000 0.522 163 E N 0.471 120.612 120.200 -0.098 0.000 2.476 163 E HA 0.289 4.639 4.350 0.000 0.000 0.199 163 E C 2.013 178.521 176.600 -0.154 0.000 1.021 163 E CA -0.009 56.329 56.400 -0.103 0.000 0.907 163 E CB 0.022 29.673 29.700 -0.082 0.000 0.974 163 E HN 0.519 nan 8.360 nan 0.000 0.489 164 L N 0.552 121.642 121.223 -0.221 0.000 2.141 164 L HA -0.063 4.277 4.340 0.000 0.000 0.209 164 L C 2.480 179.126 176.870 -0.373 0.000 1.094 164 L CA 1.040 55.617 54.840 -0.437 0.000 0.763 164 L CB -0.502 41.185 42.059 -0.619 0.000 0.908 164 L HN 0.049 nan 8.230 nan 0.000 0.437 165 A N 0.274 122.997 122.820 -0.162 0.000 1.902 165 A HA -0.250 4.070 4.320 0.000 0.000 0.217 165 A C 2.471 179.984 177.584 -0.119 0.000 1.181 165 A CA 1.796 53.844 52.037 0.018 0.000 0.623 165 A CB -0.573 18.471 19.000 0.073 0.000 0.818 165 A HN 0.355 nan 8.150 nan 0.000 0.443 166 R N 0.080 120.507 120.500 -0.123 0.000 2.073 166 R HA -0.123 4.217 4.340 0.000 0.000 0.234 166 R C 2.133 178.352 176.300 -0.135 0.000 1.134 166 R CA 2.244 58.266 56.100 -0.129 0.000 0.952 166 R CB -0.527 29.719 30.300 -0.090 0.000 0.850 166 R HN 0.510 nan 8.270 nan 0.000 0.433 167 V N -1.587 118.268 119.914 -0.097 0.000 2.453 167 V HA -0.130 3.990 4.120 0.000 0.000 0.247 167 V C 2.055 178.193 176.094 0.073 0.000 1.048 167 V CA 1.068 63.353 62.300 -0.024 0.000 1.049 167 V CB -1.056 30.769 31.823 0.004 0.000 0.672 167 V HN 0.171 nan 8.190 nan 0.000 0.457 168 Y N 1.409 121.628 120.300 -0.136 0.000 2.242 168 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 168 Y C 3.233 178.870 175.900 -0.438 0.000 1.137 168 Y CA 1.096 59.116 58.100 -0.134 0.000 1.181 168 Y CB -1.169 37.352 38.460 0.101 0.000 0.989 168 Y HN 0.414 nan 8.280 nan 0.000 0.527 169 S N -0.137 115.131 115.700 -0.720 0.000 2.382 169 S HA -0.156 4.314 4.470 0.000 0.000 0.228 169 S C 2.304 176.703 174.600 -0.335 0.000 1.027 169 S CA 1.081 58.710 58.200 -0.951 0.000 0.991 169 S CB -0.397 62.235 63.200 -0.947 0.000 0.823 169 S HN 0.409 nan 8.310 nan 0.000 0.469 170 A N 1.299 124.002 122.820 -0.195 0.000 1.898 170 A HA 0.053 4.373 4.320 0.000 0.000 0.216 170 A C 2.143 179.718 177.584 -0.015 0.000 1.181 170 A CA 1.547 53.536 52.037 -0.079 0.000 0.620 170 A CB -0.875 18.083 19.000 -0.070 0.000 0.819 170 A HN 0.578 nan 8.150 nan 0.000 0.442 171 L N -0.100 121.110 121.223 -0.021 0.000 2.017 171 L HA -0.078 4.262 4.340 0.000 0.000 0.208 171 L C 2.640 179.559 176.870 0.082 0.000 1.073 171 L CA 2.399 57.255 54.840 0.027 0.000 0.745 171 L CB -0.771 41.290 42.059 0.004 0.000 0.894 171 L HN 0.321 nan 8.230 nan 0.000 0.432 172 A N -1.488 121.355 122.820 0.038 0.000 1.902 172 A HA -0.224 4.096 4.320 0.000 0.000 0.217 172 A C 2.522 180.157 177.584 0.086 0.000 1.181 172 A CA 1.936 54.021 52.037 0.081 0.000 0.623 172 A CB -1.200 17.881 19.000 0.136 0.000 0.818 172 A HN 0.573 nan 8.150 nan 0.000 0.443 173 S N -1.516 114.220 115.700 0.060 0.000 2.359 173 S HA -0.188 4.282 4.470 0.000 0.000 0.224 173 S C 1.783 176.445 174.600 0.104 0.000 1.035 173 S CA 1.699 59.939 58.200 0.067 0.000 1.018 173 S CB -0.523 62.703 63.200 0.044 0.000 0.876 173 S HN 0.575 nan 8.310 nan 0.000 0.448 174 F N 1.551 121.492 119.950 -0.014 0.000 2.134 174 F HA 0.071 4.598 4.527 0.000 0.000 0.299 174 F C 2.118 177.917 175.800 -0.002 0.000 1.097 174 F CA 1.591 59.586 58.000 -0.008 0.000 1.264 174 F CB -0.170 38.822 39.000 -0.012 0.000 1.001 174 F HN 0.215 nan 8.300 nan 0.000 0.479 175 M N 0.139 119.831 119.600 0.153 0.000 2.618 175 M HA -0.025 4.455 4.480 0.000 0.000 0.240 175 M C -0.044 176.258 176.300 0.003 0.000 1.123 175 M CA 0.538 55.874 55.300 0.060 0.000 1.060 175 M CB 0.055 32.724 32.600 0.114 0.000 1.535 175 M HN -0.100 nan 8.290 nan 0.000 0.507 176 K N 0.529 120.931 120.400 0.003 0.000 3.162 176 K HA -0.114 4.206 4.320 0.000 0.000 0.268 176 K C -0.705 175.913 176.600 0.030 0.000 1.062 176 K CA 0.543 56.832 56.287 0.003 0.000 0.769 176 K CB -2.740 29.741 32.500 -0.033 0.000 1.274 176 K HN 0.469 nan 8.250 nan 0.000 0.478 177 V N -3.377 116.572 119.914 0.058 0.000 3.001 177 V HA 0.787 4.907 4.120 0.000 0.000 0.314 177 V C -2.367 173.793 176.094 0.110 0.000 1.099 177 V CA -2.464 59.880 62.300 0.072 0.000 0.989 177 V CB 2.264 34.129 31.823 0.070 0.000 1.040 177 V HN -0.090 nan 8.190 nan 0.000 0.434 178 P HA 0.375 nan 4.420 nan 0.000 0.271 178 P C -1.248 176.188 177.300 0.227 0.000 1.218 178 P CA 0.219 63.407 63.100 0.147 0.000 0.780 178 P CB 0.316 32.074 31.700 0.097 0.000 0.901 179 F N 3.344 123.355 119.950 0.103 0.000 2.563 179 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 179 F C -1.866 174.057 175.800 0.205 0.000 1.076 179 F CA -1.304 56.774 58.000 0.130 0.000 0.921 179 F CB 1.455 40.515 39.000 0.101 0.000 1.209 179 F HN 0.191 nan 8.300 nan 0.000 0.462 180 F N 4.613 123.891 119.950 -1.120 0.000 2.588 180 F HA 0.329 4.856 4.527 0.000 0.000 0.314 180 F C -1.565 173.550 175.800 -1.141 0.000 1.134 180 F CA -0.790 56.659 58.000 -0.919 0.000 0.961 180 F CB 1.186 39.941 39.000 -0.407 0.000 1.239 180 F HN 0.476 nan 8.300 nan 0.000 0.448 181 D N 4.567 124.039 120.400 -1.546 0.000 2.380 181 D HA 0.445 5.085 4.640 0.000 0.000 0.230 181 D C 0.819 176.536 176.300 -0.971 0.000 1.154 181 D CA 0.337 53.804 54.000 -0.888 0.000 0.859 181 D CB 1.768 42.330 40.800 -0.397 0.000 1.045 181 D HN 0.706 nan 8.370 nan 0.000 0.495 182 A N 3.344 125.867 122.820 -0.495 0.000 1.978 182 A HA -0.048 4.272 4.320 0.000 0.000 0.220 182 A C 2.039 179.455 177.584 -0.279 0.000 1.170 182 A CA 1.618 53.485 52.037 -0.283 0.000 0.636 182 A CB -0.755 18.171 19.000 -0.122 0.000 0.810 182 A HN 0.635 nan 8.150 nan 0.000 0.448 183 G N -0.138 108.516 108.800 -0.245 0.000 2.498 183 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 183 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 183 G C 1.722 176.502 174.900 -0.201 0.000 1.119 183 G CA 1.421 46.409 45.100 -0.188 0.000 0.766 183 G HN 0.858 nan 8.290 nan 0.000 0.552 184 S N -0.039 115.487 115.700 -0.289 0.000 2.489 184 S HA -0.004 4.466 4.470 0.000 0.000 0.228 184 S C 2.005 176.506 174.600 -0.165 0.000 0.995 184 S CA 1.316 59.373 58.200 -0.238 0.000 0.934 184 S CB 0.064 63.067 63.200 -0.328 0.000 0.771 184 S HN 0.671 nan 8.310 nan 0.000 0.522 185 V N -1.017 118.801 119.914 -0.159 0.000 3.572 185 V HA 0.545 4.665 4.120 0.000 0.000 0.260 185 V C 0.395 176.413 176.094 -0.126 0.000 1.324 185 V CA -0.236 62.010 62.300 -0.090 0.000 1.068 185 V CB -0.557 31.267 31.823 0.002 0.000 0.837 185 V HN 0.637 nan 8.190 nan 0.000 0.450 186 I N -0.555 119.911 120.570 -0.175 0.000 2.969 186 I HA 0.887 5.057 4.170 0.000 0.000 0.307 186 I C -0.348 175.664 176.117 -0.175 0.000 1.149 186 I CA -0.638 60.540 61.300 -0.203 0.000 1.008 186 I CB 2.303 40.100 38.000 -0.340 0.000 1.232 186 I HN 0.079 nan 8.210 nan 0.000 0.435 187 S N 1.496 117.111 115.700 -0.141 0.000 2.690 187 S HA 0.487 4.957 4.470 0.000 0.000 0.291 187 S C -0.029 174.518 174.600 -0.089 0.000 1.138 187 S CA -0.647 57.492 58.200 -0.101 0.000 1.013 187 S CB 1.407 64.566 63.200 -0.069 0.000 1.053 187 S HN 0.676 nan 8.310 nan 0.000 0.539 188 T N 2.372 116.909 114.554 -0.030 0.000 2.775 188 T HA 0.208 4.558 4.350 0.000 0.000 0.287 188 T C -0.371 174.353 174.700 0.041 0.000 0.909 188 T CA -0.184 61.948 62.100 0.053 0.000 1.081 188 T CB -0.157 68.728 68.868 0.029 0.000 0.891 188 T HN 0.544 nan 8.240 nan 0.000 0.544 189 D N 2.013 122.456 120.400 0.072 0.000 2.398 189 D HA 0.149 4.789 4.640 0.000 0.000 0.210 189 D C 1.446 177.813 176.300 0.113 0.000 1.094 189 D CA -0.060 53.978 54.000 0.063 0.000 0.839 189 D CB 0.307 41.127 40.800 0.033 0.000 0.963 189 D HN 0.625 nan 8.370 nan 0.000 0.506 190 G N 0.804 109.707 108.800 0.172 0.000 2.559 190 G HA2 0.066 4.026 3.960 0.000 0.000 0.235 190 G HA3 0.066 4.026 3.960 0.000 0.000 0.235 190 G C 1.288 176.281 174.900 0.154 0.000 1.266 190 G CA -0.422 44.804 45.100 0.211 0.000 0.847 190 G HN 0.100 nan 8.290 nan 0.000 0.583 191 V N 1.053 121.072 119.914 0.175 0.000 2.720 191 V HA -0.113 4.007 4.120 0.000 0.000 0.256 191 V C 2.228 178.418 176.094 0.160 0.000 1.082 191 V CA 2.584 64.975 62.300 0.151 0.000 1.101 191 V CB -0.414 31.503 31.823 0.156 0.000 0.693 191 V HN 0.878 nan 8.190 nan 0.000 0.479 192 D N -0.709 119.806 120.400 0.192 0.000 2.340 192 D HA 0.166 4.806 4.640 0.000 0.000 0.220 192 D C 1.593 177.905 176.300 0.019 0.000 1.039 192 D CA 0.909 55.026 54.000 0.195 0.000 0.866 192 D CB -0.117 40.878 40.800 0.325 0.000 0.913 192 D HN 0.589 nan 8.370 nan 0.000 0.523 193 G N 0.181 108.966 108.800 -0.025 0.000 2.179 193 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 193 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 193 G C 0.850 175.575 174.900 -0.292 0.000 0.977 193 G CA 0.589 45.615 45.100 -0.124 0.000 0.641 193 G HN 0.469 nan 8.290 nan 0.000 0.533 194 I N -1.253 119.074 120.570 -0.405 0.000 4.228 194 I HA 0.299 4.469 4.170 0.000 0.000 0.298 194 I C 1.194 176.902 176.117 -0.682 0.000 1.206 194 I CA -0.150 60.692 61.300 -0.763 0.000 1.322 194 I CB 0.251 37.458 38.000 -1.321 0.000 1.411 194 I HN 0.187 nan 8.210 nan 0.000 0.454 195 H N -0.414 118.573 119.070 -0.138 0.000 2.585 195 H HA 0.475 5.031 4.556 -0.000 0.000 0.338 195 H C -0.981 174.513 175.328 0.276 0.000 1.295 195 H CA -0.591 55.436 56.048 -0.034 0.000 1.356 195 H CB 0.978 30.786 29.762 0.077 0.000 1.736 195 H HN -0.140 nan 8.280 nan 0.000 0.629 196 F N 0.869 121.043 119.950 0.373 0.000 2.399 196 F HA 0.225 4.752 4.527 -0.000 0.000 0.334 196 F C 1.019 177.007 175.800 0.314 0.000 1.097 196 F CA -1.101 57.053 58.000 0.256 0.000 1.076 196 F CB 1.488 40.615 39.000 0.211 0.000 1.162 196 F HN 0.532 nan 8.300 nan 0.000 0.495 197 T N -1.484 113.285 114.554 0.359 0.000 2.732 197 T HA 0.109 4.459 4.350 0.000 0.000 0.287 197 T C 0.980 175.692 174.700 0.020 0.000 0.993 197 T CA -0.623 61.633 62.100 0.259 0.000 0.966 197 T CB 1.013 69.971 68.868 0.149 0.000 1.047 197 T HN 0.672 nan 8.240 nan 0.000 0.527 198 E N 0.433 120.620 120.200 -0.023 0.000 2.058 198 E HA -0.174 4.176 4.350 0.000 0.000 0.194 198 E C 2.469 178.991 176.600 -0.130 0.000 0.997 198 E CA 1.324 57.608 56.400 -0.194 0.000 0.801 198 E CB -0.481 29.194 29.700 -0.041 0.000 0.746 198 E HN 0.783 nan 8.360 nan 0.000 0.450 199 A N 1.449 124.233 122.820 -0.059 0.000 1.930 199 A HA -0.201 4.119 4.320 0.000 0.000 0.217 199 A C 1.783 179.307 177.584 -0.101 0.000 1.175 199 A CA 1.543 53.542 52.037 -0.064 0.000 0.627 199 A CB -0.693 18.283 19.000 -0.039 0.000 0.815 199 A HN 0.230 nan 8.150 nan 0.000 0.443 200 N N 0.178 118.808 118.700 -0.116 0.000 2.104 200 N HA -0.172 4.568 4.740 0.000 0.000 0.190 200 N C 1.587 176.940 175.510 -0.262 0.000 1.024 200 N CA 1.276 54.178 53.050 -0.246 0.000 0.853 200 N CB -0.217 38.090 38.487 -0.300 0.000 1.008 200 N HN 0.498 nan 8.380 nan 0.000 0.424 201 N N 1.033 119.663 118.700 -0.117 0.000 2.084 201 N HA -0.171 4.569 4.740 0.000 0.000 0.190 201 N C 1.805 177.316 175.510 0.002 0.000 1.030 201 N CA 0.834 53.897 53.050 0.022 0.000 0.849 201 N CB -0.171 38.271 38.487 -0.075 0.000 1.012 201 N HN 0.309 nan 8.380 nan 0.000 0.423 202 R N 1.110 121.573 120.500 -0.061 0.000 2.073 202 R HA -0.112 4.228 4.340 0.000 0.000 0.234 202 R C 1.142 177.407 176.300 -0.058 0.000 1.134 202 R CA 1.620 57.694 56.100 -0.044 0.000 0.952 202 R CB 0.000 30.267 30.300 -0.054 0.000 0.850 202 R HN 0.093 nan 8.270 nan 0.000 0.433 203 D N 0.625 120.968 120.400 -0.095 0.000 2.117 203 D HA -0.167 4.473 4.640 0.000 0.000 0.197 203 D C 1.817 178.040 176.300 -0.129 0.000 0.987 203 D CA 0.823 54.760 54.000 -0.106 0.000 0.829 203 D CB -0.203 40.525 40.800 -0.120 0.000 0.961 203 D HN 0.184 nan 8.370 nan 0.000 0.460 204 L N 0.813 121.923 121.223 -0.188 0.000 2.056 204 L HA 0.071 4.411 4.340 0.000 0.000 0.207 204 L C 2.186 178.936 176.870 -0.201 0.000 1.078 204 L CA 1.834 56.520 54.840 -0.258 0.000 0.749 204 L CB -0.904 40.871 42.059 -0.472 0.000 0.901 204 L HN 0.051 nan 8.230 nan 0.000 0.433 205 G N -1.089 107.689 108.800 -0.037 0.000 2.418 205 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 205 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 205 G C 1.539 176.419 174.900 -0.035 0.000 1.158 205 G CA 1.073 46.218 45.100 0.076 0.000 0.771 205 G HN 0.318 nan 8.290 nan 0.000 0.545 206 V N 1.481 121.358 119.914 -0.062 0.000 2.295 206 V HA -0.125 3.995 4.120 0.000 0.000 0.246 206 V C 3.326 179.342 176.094 -0.131 0.000 1.049 206 V CA 2.052 64.302 62.300 -0.084 0.000 1.024 206 V CB -0.814 30.969 31.823 -0.068 0.000 0.648 206 V HN 0.480 nan 8.190 nan 0.000 0.447 207 A N -0.396 122.331 122.820 -0.156 0.000 1.902 207 A HA -0.146 4.174 4.320 0.000 0.000 0.217 207 A C 2.195 179.525 177.584 -0.423 0.000 1.181 207 A CA 1.727 53.625 52.037 -0.232 0.000 0.623 207 A CB -0.527 18.391 19.000 -0.137 0.000 0.818 207 A HN 0.504 nan 8.150 nan 0.000 0.443 208 L N -0.924 120.058 121.223 -0.401 0.000 2.201 208 L HA -0.140 4.200 4.340 0.000 0.000 0.212 208 L C 3.026 179.726 176.870 -0.283 0.000 1.105 208 L CA 0.774 55.361 54.840 -0.422 0.000 0.775 208 L CB -0.461 41.406 42.059 -0.320 0.000 0.913 208 L HN 0.452 nan 8.230 nan 0.000 0.440 209 A N 0.118 122.811 122.820 -0.211 0.000 1.898 209 A HA -0.205 4.115 4.320 0.000 0.000 0.216 209 A C 2.145 179.596 177.584 -0.221 0.000 1.181 209 A CA 1.485 53.396 52.037 -0.210 0.000 0.620 209 A CB -0.335 18.562 19.000 -0.172 0.000 0.819 209 A HN 0.437 nan 8.150 nan 0.000 0.442 210 E N -0.458 119.617 120.200 -0.209 0.000 2.077 210 E HA -0.210 4.140 4.350 0.000 0.000 0.193 210 E C 2.290 178.773 176.600 -0.195 0.000 0.989 210 E CA 1.240 57.533 56.400 -0.178 0.000 0.800 210 E CB -0.162 29.445 29.700 -0.154 0.000 0.746 210 E HN 0.549 nan 8.360 nan 0.000 0.452 211 Q N 0.400 120.027 119.800 -0.289 0.000 2.050 211 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 211 Q C 2.525 178.424 176.000 -0.168 0.000 0.980 211 Q CA 1.033 56.674 55.803 -0.270 0.000 0.840 211 Q CB -0.522 27.942 28.738 -0.456 0.000 0.898 211 Q HN 0.216 nan 8.270 nan 0.000 0.424 212 V N 1.394 121.201 119.914 -0.179 0.000 2.287 212 V HA -0.285 3.835 4.120 0.000 0.000 0.248 212 V C 2.482 178.524 176.094 -0.086 0.000 1.053 212 V CA 1.935 64.161 62.300 -0.123 0.000 1.027 212 V CB -0.552 31.164 31.823 -0.179 0.000 0.646 212 V HN 0.331 nan 8.190 nan 0.000 0.447 213 R N 0.678 121.099 120.500 -0.133 0.000 2.091 213 R HA -0.169 4.171 4.340 0.000 0.000 0.238 213 R C 2.596 178.893 176.300 -0.004 0.000 1.136 213 R CA 1.851 57.920 56.100 -0.051 0.000 0.959 213 R CB -0.636 29.618 30.300 -0.076 0.000 0.856 213 R HN 0.710 nan 8.270 nan 0.000 0.437 214 S N 0.571 116.252 115.700 -0.032 0.000 2.447 214 S HA -0.054 4.416 4.470 0.000 0.000 0.233 214 S C 1.901 176.505 174.600 0.007 0.000 1.006 214 S CA 0.834 59.027 58.200 -0.012 0.000 0.957 214 S CB -0.185 62.999 63.200 -0.026 0.000 0.773 214 S HN 0.251 nan 8.310 nan 0.000 0.507 215 L N -0.005 121.223 121.223 0.008 0.000 2.446 215 L HA 0.407 4.747 4.340 0.000 0.000 0.219 215 L C 0.697 177.594 176.870 0.044 0.000 1.116 215 L CA 0.191 55.045 54.840 0.024 0.000 0.844 215 L CB -0.136 41.934 42.059 0.019 0.000 0.970 215 L HN 0.270 nan 8.230 nan 0.000 0.457 216 L N 0.000 121.262 121.223 0.065 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.891 54.840 0.085 0.000 0.813 216 L CB 0.000 42.147 42.059 0.146 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502