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_F 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 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.945 52.037 -0.154 0.000 0.836 2 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 3 K N 1.109 121.363 120.400 -0.242 0.000 2.249 3 K HA 0.434 4.755 4.320 0.000 0.000 0.280 3 K C -0.393 176.215 176.600 0.014 0.000 1.033 3 K CA -0.160 56.050 56.287 -0.128 0.000 0.946 3 K CB 1.070 33.458 32.500 -0.186 0.000 1.005 3 K HN 0.584 nan 8.250 nan 0.000 0.469 4 R N 2.735 123.249 120.500 0.022 0.000 2.338 4 R HA 0.381 4.721 4.340 0.000 0.000 0.317 4 R C -0.467 175.868 176.300 0.059 0.000 0.968 4 R CA -0.692 55.428 56.100 0.033 0.000 0.849 4 R CB 0.895 31.185 30.300 -0.018 0.000 1.128 4 R HN 0.380 nan 8.270 nan 0.000 0.448 5 I N 5.025 125.640 120.570 0.074 0.000 2.382 5 I HA 0.213 4.383 4.170 0.000 0.000 0.286 5 I C -0.554 175.592 176.117 0.048 0.000 1.002 5 I CA -0.998 60.348 61.300 0.076 0.000 1.135 5 I CB 1.209 39.265 38.000 0.094 0.000 1.288 5 I HN 0.431 nan 8.210 nan 0.000 0.448 6 L N 7.233 128.490 121.223 0.056 0.000 2.275 6 L HA 0.466 4.806 4.340 0.000 0.000 0.288 6 L C -0.492 176.458 176.870 0.133 0.000 1.046 6 L CA 0.203 55.077 54.840 0.058 0.000 0.805 6 L CB 1.018 43.114 42.059 0.063 0.000 1.193 6 L HN 0.642 nan 8.230 nan 0.000 0.426 7 C N 5.974 125.354 119.300 0.133 0.000 2.203 7 C HA 0.374 4.834 4.460 0.000 0.000 0.325 7 C C -0.218 174.924 174.990 0.252 0.000 1.156 7 C CA -0.742 58.398 59.018 0.203 0.000 1.597 7 C CB -1.197 26.590 27.740 0.078 0.000 2.148 7 C HN 0.664 nan 8.230 nan 0.000 0.472 8 F N 3.119 123.161 119.950 0.152 0.000 2.415 8 F HA 0.755 5.282 4.527 0.000 0.000 0.348 8 F C 0.578 176.479 175.800 0.168 0.000 1.119 8 F CA 0.476 58.563 58.000 0.146 0.000 1.069 8 F CB 0.714 39.799 39.000 0.141 0.000 1.124 8 F HN 0.689 nan 8.300 nan 0.000 0.472 9 G N 4.159 112.764 108.800 -0.325 0.000 2.500 9 G HA2 0.388 4.349 3.960 0.000 0.000 0.299 9 G HA3 0.388 4.349 3.960 0.000 0.000 0.299 9 G C -1.961 172.815 174.900 -0.206 0.000 1.242 9 G CA -0.511 44.503 45.100 -0.143 0.000 0.859 9 G HN 0.612 nan 8.290 nan 0.000 0.481 13 T N -0.654 114.090 114.554 0.316 0.000 2.894 13 T HA -0.111 4.239 4.350 0.000 0.000 0.258 13 T C 1.187 175.890 174.700 0.005 0.000 1.043 13 T CA 1.451 63.657 62.100 0.177 0.000 1.141 13 T CB -0.128 68.853 68.868 0.189 0.000 0.873 13 T HN 0.424 nan 8.240 nan 0.000 0.449 14 W N 2.047 123.328 121.300 -0.031 0.000 2.338 14 W HA 0.040 4.700 4.660 0.000 0.000 0.304 14 W C 1.304 177.836 176.519 0.021 0.000 1.212 14 W CA 1.571 58.905 57.345 -0.019 0.000 1.264 14 W CB -0.298 29.185 29.460 0.038 0.000 1.142 14 W HN 0.378 nan 8.180 nan 0.000 0.512 15 G N -0.990 107.927 108.800 0.195 0.000 2.427 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.193 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.193 15 G C -0.366 174.671 174.900 0.229 0.000 1.086 15 G CA -0.440 44.769 45.100 0.181 0.000 0.818 15 G HN 0.300 nan 8.290 nan 0.000 0.490 16 W N 1.512 122.952 121.300 0.234 0.000 2.322 16 W HA 0.436 5.096 4.660 0.000 0.000 0.328 16 W C -0.140 176.276 176.519 -0.173 0.000 1.395 16 W CA -0.106 57.294 57.345 0.092 0.000 1.267 16 W CB 0.940 30.290 29.460 -0.184 0.000 1.259 16 W HN 0.209 nan 8.180 nan 0.000 0.560 17 V N 10.445 130.101 119.914 -0.430 0.000 2.427 17 V HA 0.073 4.193 4.120 0.000 0.000 0.268 17 V C -1.431 174.619 176.094 -0.072 0.000 1.046 17 V CA -1.435 60.506 62.300 -0.599 0.000 0.970 17 V CB 0.685 32.032 31.823 -0.793 0.000 1.001 17 V HN 0.374 nan 8.190 nan 0.000 0.476 18 P HA 0.285 nan 4.420 nan 0.000 0.271 18 P C -0.740 176.714 177.300 0.258 0.000 1.216 18 P CA 0.092 63.448 63.100 0.428 0.000 0.776 18 P CB 1.414 33.373 31.700 0.432 0.000 0.881 19 V N -0.570 119.532 119.914 0.314 0.000 3.007 19 V HA 0.378 4.498 4.120 0.000 0.000 0.311 19 V C 1.217 177.467 176.094 0.261 0.000 1.120 19 V CA -0.725 61.703 62.300 0.213 0.000 0.980 19 V CB 2.133 34.030 31.823 0.125 0.000 1.033 19 V HN 0.348 nan 8.190 nan 0.000 0.429 20 E N 1.832 122.152 120.200 0.199 0.000 2.110 20 E HA -0.168 4.182 4.350 0.000 0.000 0.193 20 E C 1.110 177.867 176.600 0.263 0.000 0.988 20 E CA 1.992 58.516 56.400 0.207 0.000 0.804 20 E CB 0.036 29.820 29.700 0.140 0.000 0.745 20 E HN 1.069 nan 8.360 nan 0.000 0.458 21 D N -1.038 119.499 120.400 0.229 0.000 2.336 21 D HA 0.086 4.726 4.640 0.000 0.000 0.228 21 D C 1.265 177.708 176.300 0.238 0.000 1.120 21 D CA 0.686 54.849 54.000 0.271 0.000 0.839 21 D CB 0.310 41.206 40.800 0.159 0.000 0.932 21 D HN 0.177 nan 8.370 nan 0.000 0.509 22 G N 0.012 108.957 108.800 0.242 0.000 4.526 22 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 22 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 22 G C 0.395 175.420 174.900 0.208 0.000 1.428 22 G CA 0.466 45.596 45.100 0.050 0.000 0.928 22 G HN 1.266 nan 8.290 nan 0.000 0.639 23 A N 0.320 123.174 122.820 0.056 0.000 2.608 23 A HA 0.811 5.131 4.320 0.000 0.000 0.292 23 A C -2.714 174.863 177.584 -0.011 0.000 1.066 23 A CA 0.143 52.233 52.037 0.089 0.000 0.676 23 A CB 1.054 20.145 19.000 0.153 0.000 1.277 23 A HN 0.848 nan 8.150 nan 0.000 0.413 24 P HA 0.706 nan 4.420 nan 0.000 0.279 24 P C -0.302 176.876 177.300 -0.203 0.000 1.276 24 P CA -0.027 63.002 63.100 -0.118 0.000 0.801 24 P CB 1.700 33.338 31.700 -0.104 0.000 1.127 25 T N -1.422 112.902 114.554 -0.383 0.000 2.647 25 T HA 0.469 4.819 4.350 0.000 0.000 0.295 25 T C -1.247 173.236 174.700 -0.360 0.000 1.126 25 T CA -0.381 61.454 62.100 -0.442 0.000 1.040 25 T CB 1.260 69.682 68.868 -0.743 0.000 1.472 25 T HN 0.417 nan 8.240 nan 0.000 0.500 26 E N 0.205 120.203 120.200 -0.337 0.000 2.370 26 E HA 0.627 4.977 4.350 0.000 0.000 0.259 26 E C -0.926 175.473 176.600 -0.334 0.000 0.947 26 E CA -0.796 55.474 56.400 -0.217 0.000 0.809 26 E CB 0.978 30.556 29.700 -0.203 0.000 1.300 26 E HN 0.444 nan 8.360 nan 0.000 0.419 27 R N 0.478 120.708 120.500 -0.450 0.000 2.428 27 R HA 0.355 4.695 4.340 0.000 0.000 0.294 27 R C -0.721 175.292 176.300 -0.477 0.000 1.000 27 R CA -0.557 55.052 56.100 -0.819 0.000 0.960 27 R CB 0.403 30.037 30.300 -1.110 0.000 1.076 27 R HN 0.339 nan 8.270 nan 0.000 0.475 28 F N 1.949 121.696 119.950 -0.338 0.000 2.595 28 F HA 0.064 4.591 4.527 0.000 0.000 0.359 28 F C 1.186 176.860 175.800 -0.211 0.000 1.147 28 F CA 0.614 58.498 58.000 -0.194 0.000 1.341 28 F CB 0.360 39.295 39.000 -0.108 0.000 1.104 28 F HN 0.586 nan 8.300 nan 0.000 0.603 29 A N 5.173 128.045 122.820 0.087 0.000 2.507 29 A HA 0.167 4.487 4.320 0.000 0.000 0.235 29 A C -1.357 176.210 177.584 -0.029 0.000 1.070 29 A CA -0.989 51.048 52.037 -0.001 0.000 0.768 29 A CB -0.419 18.592 19.000 0.018 0.000 1.011 29 A HN 0.593 nan 8.150 nan 0.000 0.502 30 P HA -0.163 nan 4.420 nan 0.000 0.219 30 P C 0.398 177.664 177.300 -0.056 0.000 1.146 30 P CA 1.715 64.772 63.100 -0.072 0.000 0.808 30 P CB -0.074 31.588 31.700 -0.063 0.000 0.779 31 D N -1.600 118.779 120.400 -0.035 0.000 2.339 31 D HA 0.007 4.647 4.640 0.000 0.000 0.217 31 D C 1.383 177.666 176.300 -0.029 0.000 1.050 31 D CA 0.062 54.045 54.000 -0.028 0.000 0.856 31 D CB -0.559 40.231 40.800 -0.017 0.000 0.922 31 D HN 0.066 nan 8.370 nan 0.000 0.518 32 V N 0.266 120.160 119.914 -0.033 0.000 2.806 32 V HA 0.068 4.188 4.120 0.000 0.000 0.239 32 V C 1.218 177.238 176.094 -0.123 0.000 1.113 32 V CA 0.076 62.338 62.300 -0.064 0.000 1.137 32 V CB -0.175 31.638 31.823 -0.017 0.000 0.865 32 V HN 0.212 nan 8.190 nan 0.000 0.482 33 R N 2.105 122.550 120.500 -0.093 0.000 2.698 33 R HA -0.104 4.236 4.340 0.000 0.000 0.266 33 R C 1.402 177.662 176.300 -0.067 0.000 1.026 33 R CA 0.407 56.443 56.100 -0.107 0.000 1.102 33 R CB 0.146 30.374 30.300 -0.120 0.000 0.978 33 R HN 0.695 nan 8.270 nan 0.000 0.436 34 W N 2.802 124.093 121.300 -0.015 0.000 2.392 34 W HA -0.199 4.461 4.660 0.000 0.000 0.279 34 W C 1.018 177.534 176.519 -0.004 0.000 1.225 34 W CA 1.258 58.600 57.345 -0.006 0.000 1.233 34 W CB -1.148 28.338 29.460 0.044 0.000 1.122 34 W HN 0.728 nan 8.180 nan 0.000 0.561 35 T N -1.034 113.175 114.554 -0.576 0.000 2.833 35 T HA -0.012 4.338 4.350 0.000 0.000 0.269 35 T C 2.133 176.737 174.700 -0.161 0.000 1.054 35 T CA 1.663 63.478 62.100 -0.475 0.000 1.135 35 T CB -1.100 67.375 68.868 -0.655 0.000 0.869 35 T HN 0.214 nan 8.240 nan 0.000 0.466 36 G N 1.036 109.755 108.800 -0.135 0.000 2.394 36 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 36 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 36 G C 1.627 176.513 174.900 -0.024 0.000 1.165 36 G CA 0.696 45.753 45.100 -0.070 0.000 0.784 36 G HN 0.464 nan 8.290 nan 0.000 0.535 37 V N 1.010 120.928 119.914 0.005 0.000 2.287 37 V HA -0.175 3.945 4.120 0.000 0.000 0.248 37 V C 2.695 178.806 176.094 0.028 0.000 1.053 37 V CA 1.709 64.023 62.300 0.025 0.000 1.027 37 V CB -0.596 31.256 31.823 0.049 0.000 0.646 37 V HN 0.357 nan 8.190 nan 0.000 0.447 38 L N 1.065 122.333 121.223 0.075 0.000 1.990 38 L HA -0.186 4.154 4.340 0.000 0.000 0.213 38 L C 2.463 179.324 176.870 -0.015 0.000 1.072 38 L CA 2.598 57.467 54.840 0.049 0.000 0.755 38 L CB -1.068 41.084 42.059 0.155 0.000 0.889 38 L HN 0.235 nan 8.230 nan 0.000 0.432 39 A N -1.191 121.625 122.820 -0.007 0.000 1.902 39 A HA -0.264 4.056 4.320 0.000 0.000 0.217 39 A C 2.307 179.891 177.584 -0.001 0.000 1.181 39 A CA 1.802 53.837 52.037 -0.004 0.000 0.623 39 A CB -0.786 18.212 19.000 -0.004 0.000 0.818 39 A HN 0.665 nan 8.150 nan 0.000 0.443 40 Q N -0.725 119.071 119.800 -0.006 0.000 2.079 40 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 40 Q C 2.042 178.036 176.000 -0.010 0.000 0.974 40 Q CA 1.645 57.446 55.803 -0.003 0.000 0.840 40 Q CB -0.285 28.449 28.738 -0.007 0.000 0.898 40 Q HN 0.684 nan 8.270 nan 0.000 0.430 41 Q N 0.121 119.904 119.800 -0.028 0.000 2.119 41 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 41 Q C 2.338 178.297 176.000 -0.069 0.000 0.972 41 Q CA 0.808 56.583 55.803 -0.047 0.000 0.847 41 Q CB -0.091 28.610 28.738 -0.061 0.000 0.903 41 Q HN 0.408 nan 8.270 nan 0.000 0.433 42 L N -0.514 120.643 121.223 -0.109 0.000 2.109 42 L HA -0.038 4.302 4.340 0.000 0.000 0.207 42 L C 1.317 178.233 176.870 0.076 0.000 1.086 42 L CA 0.789 55.515 54.840 -0.191 0.000 0.760 42 L CB -0.631 41.160 42.059 -0.447 0.000 0.910 42 L HN 0.330 nan 8.230 nan 0.000 0.437 43 G N -0.779 108.078 108.800 0.095 0.000 2.693 43 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 43 G C 0.590 175.598 174.900 0.180 0.000 1.354 43 G CA -0.042 45.133 45.100 0.124 0.000 0.873 43 G HN 0.305 nan 8.290 nan 0.000 0.562 44 A N -1.303 121.583 122.820 0.110 0.000 2.121 44 A HA 0.172 4.492 4.320 0.000 0.000 0.218 44 A C 1.792 179.393 177.584 0.028 0.000 1.154 44 A CA 2.253 54.329 52.037 0.064 0.000 0.679 44 A CB -0.261 18.757 19.000 0.030 0.000 0.795 44 A HN 0.612 nan 8.150 nan 0.000 0.458 45 D N -1.297 119.112 120.400 0.017 0.000 2.363 45 D HA 0.166 4.806 4.640 0.000 0.000 0.226 45 D C -0.392 175.579 176.300 -0.549 0.000 1.020 45 D CA 0.649 54.496 54.000 -0.256 0.000 0.892 45 D CB -0.045 40.542 40.800 -0.356 0.000 0.900 45 D HN 0.451 nan 8.370 nan 0.000 0.531 46 F N -0.263 119.682 119.950 -0.007 0.000 2.603 46 F HA 0.370 4.897 4.527 0.000 0.000 0.317 46 F C 0.176 175.970 175.800 -0.011 0.000 1.066 46 F CA -1.174 56.821 58.000 -0.008 0.000 0.941 46 F CB 2.133 41.129 39.000 -0.006 0.000 1.291 46 F HN -0.427 nan 8.300 nan 0.000 0.472 47 E N 1.330 121.635 120.200 0.175 0.000 2.246 47 E HA 0.628 4.978 4.350 0.000 0.000 0.266 47 E C -2.026 174.618 176.600 0.072 0.000 0.880 47 E CA -0.618 55.834 56.400 0.087 0.000 0.762 47 E CB 2.252 31.973 29.700 0.036 0.000 1.180 47 E HN 0.443 nan 8.360 nan 0.000 0.416 48 V N 5.917 125.853 119.914 0.037 0.000 2.435 48 V HA 0.426 4.546 4.120 0.000 0.000 0.290 48 V C -0.057 176.015 176.094 -0.037 0.000 1.030 48 V CA -0.560 61.744 62.300 0.007 0.000 0.881 48 V CB 1.395 33.214 31.823 -0.006 0.000 0.983 48 V HN 0.633 nan 8.190 nan 0.000 0.445 49 I N 4.163 124.696 120.570 -0.063 0.000 2.362 49 I HA 0.396 4.566 4.170 0.000 0.000 0.289 49 I C 0.082 176.143 176.117 -0.094 0.000 0.994 49 I CA -0.369 60.853 61.300 -0.129 0.000 1.158 49 I CB 1.550 39.386 38.000 -0.273 0.000 1.315 49 I HN 0.604 nan 8.210 nan 0.000 0.451 50 E N 6.683 126.834 120.200 -0.082 0.000 2.081 50 E HA 0.237 4.587 4.350 0.000 0.000 0.281 50 E C -0.650 175.965 176.600 0.025 0.000 0.986 50 E CA -0.276 56.086 56.400 -0.063 0.000 0.796 50 E CB 1.030 30.676 29.700 -0.091 0.000 1.085 50 E HN 0.409 nan 8.360 nan 0.000 0.398 51 E N 2.470 122.715 120.200 0.074 0.000 3.898 51 E HA 0.188 4.538 4.350 0.000 0.000 0.219 51 E C -0.508 176.102 176.600 0.017 0.000 1.207 51 E CA -0.316 56.177 56.400 0.154 0.000 1.240 51 E CB 1.281 31.205 29.700 0.372 0.000 1.239 51 E HN 0.548 nan 8.360 nan 0.000 0.422 52 G N 1.289 110.112 108.800 0.039 0.000 2.335 52 G HA2 0.460 4.420 3.960 0.000 0.000 0.314 52 G HA3 0.460 4.420 3.960 0.000 0.000 0.314 52 G C -0.826 174.091 174.900 0.028 0.000 1.129 52 G CA -0.439 44.678 45.100 0.028 0.000 0.912 52 G HN 0.141 nan 8.290 nan 0.000 0.443 53 L N 2.655 123.795 121.223 -0.139 0.000 2.319 53 L HA 0.560 4.900 4.340 0.000 0.000 0.281 53 L C 0.370 177.136 176.870 -0.173 0.000 1.005 53 L CA -0.509 54.205 54.840 -0.210 0.000 0.828 53 L CB 1.570 43.459 42.059 -0.283 0.000 1.227 53 L HN 0.386 nan 8.230 nan 0.000 0.415 54 S N 4.238 119.798 115.700 -0.234 0.000 2.552 54 S HA 0.413 4.884 4.470 0.000 0.000 0.289 54 S C 1.157 175.719 174.600 -0.063 0.000 1.304 54 S CA 0.436 58.570 58.200 -0.110 0.000 1.063 54 S CB 0.605 63.746 63.200 -0.097 0.000 0.848 54 S HN 1.542 nan 8.310 nan 0.000 0.499 55 A N 1.740 124.550 122.820 -0.017 0.000 3.396 55 A HA -0.227 4.093 4.320 0.000 0.000 0.267 55 A C 0.708 178.304 177.584 0.021 0.000 1.139 55 A CA 1.259 53.314 52.037 0.030 0.000 1.115 55 A CB -1.829 17.213 19.000 0.070 0.000 1.133 55 A HN 0.806 nan 8.150 nan 0.000 0.920 56 R N 1.068 121.546 120.500 -0.038 0.000 2.570 56 R HA 0.383 4.723 4.340 0.000 0.000 0.277 56 R C 0.737 177.009 176.300 -0.046 0.000 1.039 56 R CA 0.921 56.983 56.100 -0.064 0.000 1.065 56 R CB 0.301 30.506 30.300 -0.158 0.000 0.964 56 R HN 0.751 nan 8.270 nan 0.000 0.428 57 T N 0.004 114.524 114.554 -0.056 0.000 2.936 57 T HA 0.167 4.518 4.350 0.000 0.000 0.282 57 T C 1.510 176.180 174.700 -0.050 0.000 1.003 57 T CA -0.206 61.828 62.100 -0.110 0.000 1.005 57 T CB 1.579 70.280 68.868 -0.278 0.000 1.097 57 T HN 0.724 nan 8.240 nan 0.000 0.532 58 T N -0.102 114.425 114.554 -0.045 0.000 2.595 58 T HA -0.128 4.222 4.350 0.000 0.000 0.264 58 T C 1.120 175.835 174.700 0.025 0.000 1.058 58 T CA 1.618 63.731 62.100 0.021 0.000 1.166 58 T CB -0.598 68.280 68.868 0.017 0.000 0.863 58 T HN 0.897 nan 8.240 nan 0.000 0.415 59 N N -0.020 118.660 118.700 -0.032 0.000 2.361 59 N HA 0.229 4.969 4.740 0.000 0.000 0.253 59 N C -1.103 174.379 175.510 -0.046 0.000 1.413 59 N CA -0.573 52.471 53.050 -0.012 0.000 0.821 59 N CB -0.463 38.027 38.487 0.006 0.000 1.380 59 N HN 0.537 nan 8.380 nan 0.000 0.493 60 I N 0.987 121.487 120.570 -0.117 0.000 2.465 60 I HA 0.426 4.596 4.170 0.000 0.000 0.291 60 I C -0.998 175.087 176.117 -0.054 0.000 1.014 60 I CA -0.448 60.772 61.300 -0.132 0.000 1.093 60 I CB 1.471 39.286 38.000 -0.308 0.000 1.267 60 I HN -0.060 nan 8.210 nan 0.000 0.431 61 D N 5.909 126.342 120.400 0.055 0.000 2.424 61 D HA 0.056 4.696 4.640 0.000 0.000 0.244 61 D C -0.524 175.940 176.300 0.274 0.000 1.134 61 D CA 0.430 54.505 54.000 0.125 0.000 0.881 61 D CB 0.658 41.525 40.800 0.111 0.000 1.191 61 D HN 0.420 nan 8.370 nan 0.000 0.445 62 D N 2.273 122.847 120.400 0.290 0.000 2.274 62 D HA 0.123 4.763 4.640 0.000 0.000 0.239 62 D C -1.634 174.787 176.300 0.203 0.000 1.104 62 D CA -1.966 52.279 54.000 0.408 0.000 0.840 62 D CB 1.808 42.847 40.800 0.399 0.000 1.100 62 D HN 0.041 nan 8.370 nan 0.000 0.477 63 P HA -0.091 nan 4.420 nan 0.000 0.226 63 P C 1.057 178.358 177.300 0.002 0.000 1.153 63 P CA 0.870 63.998 63.100 0.046 0.000 0.777 63 P CB 0.069 31.767 31.700 -0.005 0.000 0.794 64 T N -5.069 109.478 114.554 -0.011 0.000 3.081 64 T HA 0.081 4.431 4.350 0.000 0.000 0.255 64 T C 0.346 175.055 174.700 0.015 0.000 1.113 64 T CA 0.118 62.203 62.100 -0.024 0.000 1.082 64 T CB -0.121 68.712 68.868 -0.059 0.000 0.939 64 T HN -0.053 nan 8.240 nan 0.000 0.506 65 D N 0.899 121.328 120.400 0.048 0.000 2.688 65 D HA 0.230 4.870 4.640 0.000 0.000 0.210 65 D C -2.584 173.753 176.300 0.061 0.000 1.333 65 D CA -1.590 52.439 54.000 0.048 0.000 0.920 65 D CB 2.279 43.110 40.800 0.052 0.000 1.554 65 D HN -0.123 nan 8.370 nan 0.000 0.579 66 P HA 0.080 nan 4.420 nan 0.000 0.245 66 P C 0.769 178.105 177.300 0.059 0.000 1.212 66 P CA 0.156 63.291 63.100 0.057 0.000 0.774 66 P CB 0.407 32.136 31.700 0.048 0.000 0.999 67 R N -0.429 120.099 120.500 0.045 0.000 2.310 67 R HA 0.234 4.574 4.340 0.000 0.000 0.202 67 R C 1.740 178.046 176.300 0.010 0.000 0.933 67 R CA 0.271 56.390 56.100 0.031 0.000 1.054 67 R CB -0.188 30.113 30.300 0.002 0.000 0.985 67 R HN 0.260 nan 8.270 nan 0.000 0.489 68 L N 0.175 121.417 121.223 0.032 0.000 2.640 68 L HA 0.137 4.477 4.340 0.000 0.000 0.230 68 L C 0.492 177.374 176.870 0.021 0.000 1.123 68 L CA -0.250 54.600 54.840 0.017 0.000 0.900 68 L CB -0.061 42.036 42.059 0.063 0.000 1.146 68 L HN 0.061 nan 8.230 nan 0.000 0.484 69 N N 1.452 120.183 118.700 0.051 0.000 2.402 69 N HA 0.052 4.792 4.740 0.000 0.000 0.252 69 N C 1.098 176.674 175.510 0.111 0.000 1.118 69 N CA 0.317 53.403 53.050 0.060 0.000 0.945 69 N CB 1.785 40.313 38.487 0.069 0.000 1.147 69 N HN 0.125 nan 8.380 nan 0.000 0.495 70 G N 3.208 112.080 108.800 0.120 0.000 2.446 70 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 70 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 70 G C 1.281 176.384 174.900 0.338 0.000 1.168 70 G CA 1.015 46.283 45.100 0.281 0.000 0.771 70 G HN 0.685 nan 8.290 nan 0.000 0.551 71 A N 0.457 123.393 122.820 0.192 0.000 2.067 71 A HA 0.098 4.418 4.320 0.000 0.000 0.219 71 A C 2.631 180.287 177.584 0.120 0.000 1.158 71 A CA 2.024 54.136 52.037 0.126 0.000 0.661 71 A CB -0.365 18.679 19.000 0.074 0.000 0.801 71 A HN 0.301 nan 8.150 nan 0.000 0.452 72 S N -2.215 113.572 115.700 0.146 0.000 2.402 72 S HA -0.094 4.376 4.470 0.000 0.000 0.229 72 S C 1.683 176.394 174.600 0.185 0.000 1.021 72 S CA 1.358 59.641 58.200 0.138 0.000 0.974 72 S CB -0.352 62.930 63.200 0.137 0.000 0.800 72 S HN 0.773 nan 8.310 nan 0.000 0.484 73 Y N 0.734 121.098 120.300 0.107 0.000 2.522 73 Y HA 0.275 4.825 4.550 0.000 0.000 0.277 73 Y C 1.812 177.748 175.900 0.059 0.000 1.104 73 Y CA 0.064 58.237 58.100 0.122 0.000 1.260 73 Y CB -0.181 38.410 38.460 0.219 0.000 1.151 73 Y HN 0.128 nan 8.280 nan 0.000 0.539 74 L N 1.698 123.018 121.223 0.161 0.000 2.012 74 L HA -0.055 4.285 4.340 0.000 0.000 0.210 74 L C -1.010 175.762 176.870 -0.164 0.000 1.073 74 L CA 2.061 56.785 54.840 -0.194 0.000 0.748 74 L CB -1.572 40.213 42.059 -0.456 0.000 0.891 74 L HN 0.046 nan 8.230 nan 0.000 0.431 75 P HA -0.112 nan 4.420 nan 0.000 0.215 75 P C 1.826 179.063 177.300 -0.105 0.000 1.153 75 P CA 1.789 64.838 63.100 -0.085 0.000 0.853 75 P CB -0.022 31.649 31.700 -0.049 0.000 0.788 76 S N -1.247 114.370 115.700 -0.139 0.000 2.382 76 S HA -0.191 4.279 4.470 0.000 0.000 0.228 76 S C 2.112 176.575 174.600 -0.229 0.000 1.027 76 S CA 1.285 59.375 58.200 -0.183 0.000 0.991 76 S CB -1.490 61.572 63.200 -0.230 0.000 0.823 76 S HN 0.279 nan 8.310 nan 0.000 0.469 77 C N 1.744 120.883 119.300 -0.268 0.000 2.432 77 C HA 0.022 4.482 4.460 0.000 0.000 0.277 77 C C 2.440 177.407 174.990 -0.040 0.000 1.249 77 C CA 0.555 59.486 59.018 -0.146 0.000 1.725 77 C CB -1.570 26.179 27.740 0.016 0.000 2.028 77 C HN 0.562 nan 8.230 nan 0.000 0.477 78 L N 1.172 122.357 121.223 -0.063 0.000 2.017 78 L HA -0.101 4.239 4.340 0.000 0.000 0.208 78 L C 2.992 179.846 176.870 -0.026 0.000 1.073 78 L CA 1.814 56.640 54.840 -0.022 0.000 0.745 78 L CB -0.772 41.257 42.059 -0.050 0.000 0.894 78 L HN 0.431 nan 8.230 nan 0.000 0.432 79 A N -0.830 121.953 122.820 -0.061 0.000 2.015 79 A HA -0.157 4.164 4.320 0.000 0.000 0.219 79 A C 2.335 179.869 177.584 -0.084 0.000 1.163 79 A CA 1.977 53.984 52.037 -0.050 0.000 0.646 79 A CB -0.763 18.207 19.000 -0.050 0.000 0.806 79 A HN 0.374 nan 8.150 nan 0.000 0.448 80 T N -0.693 113.755 114.554 -0.177 0.000 2.720 80 T HA -0.130 4.220 4.350 0.000 0.000 0.268 80 T C 1.557 176.056 174.700 -0.334 0.000 1.037 80 T CA 1.671 63.581 62.100 -0.315 0.000 1.144 80 T CB -0.348 68.198 68.868 -0.537 0.000 0.864 80 T HN 0.632 nan 8.240 nan 0.000 0.444 81 H N -0.073 118.988 119.070 -0.014 0.000 2.586 81 H HA 0.361 4.917 4.556 0.000 0.000 0.273 81 H C 0.601 175.896 175.328 -0.055 0.000 0.997 81 H CA -0.218 55.819 56.048 -0.018 0.000 1.177 81 H CB -0.214 29.550 29.762 0.004 0.000 1.471 81 H HN 0.299 nan 8.280 nan 0.000 0.538 82 L N 3.890 125.123 121.223 0.016 0.000 2.543 82 L HA 0.011 4.351 4.340 0.000 0.000 0.285 82 L C -1.688 175.049 176.870 -0.221 0.000 1.236 82 L CA -1.189 53.594 54.840 -0.095 0.000 0.871 82 L CB 0.061 42.128 42.059 0.014 0.000 1.121 82 L HN -0.009 nan 8.230 nan 0.000 0.501 83 P HA 0.357 nan 4.420 nan 0.000 0.284 83 P C -1.072 176.057 177.300 -0.286 0.000 1.253 83 P CA -0.300 62.352 63.100 -0.746 0.000 0.800 83 P CB 1.352 32.344 31.700 -1.181 0.000 0.961 84 L N 2.093 123.212 121.223 -0.173 0.000 2.401 84 L HA 0.384 4.724 4.340 0.000 0.000 0.266 84 L C 0.907 177.757 176.870 -0.034 0.000 0.991 84 L CA -0.484 54.318 54.840 -0.063 0.000 0.818 84 L CB 2.506 44.558 42.059 -0.012 0.000 1.321 84 L HN 0.283 nan 8.230 nan 0.000 0.413 85 D N 1.318 121.717 120.400 -0.002 0.000 2.380 85 D HA 0.189 4.829 4.640 0.000 0.000 0.212 85 D C -0.369 175.957 176.300 0.043 0.000 1.021 85 D CA 0.702 54.715 54.000 0.023 0.000 0.884 85 D CB 1.631 42.452 40.800 0.035 0.000 1.001 85 D HN 0.088 nan 8.370 nan 0.000 0.506 86 L N 0.833 122.087 121.223 0.052 0.000 2.505 86 L HA 0.324 4.664 4.340 0.000 0.000 0.259 86 L C -1.763 175.146 176.870 0.065 0.000 0.952 86 L CA -0.728 54.148 54.840 0.059 0.000 0.840 86 L CB 2.454 44.554 42.059 0.069 0.000 1.358 86 L HN -0.350 nan 8.230 nan 0.000 0.409 87 V N 5.681 125.636 119.914 0.068 0.000 2.409 87 V HA 0.507 4.627 4.120 0.000 0.000 0.291 87 V C -0.006 176.158 176.094 0.117 0.000 1.020 87 V CA -0.412 61.942 62.300 0.091 0.000 0.848 87 V CB 1.521 33.383 31.823 0.064 0.000 0.990 87 V HN 0.583 nan 8.190 nan 0.000 0.430 88 I N 6.083 126.750 120.570 0.161 0.000 2.315 88 I HA 0.439 4.609 4.170 0.000 0.000 0.291 88 I C -0.440 175.826 176.117 0.248 0.000 1.006 88 I CA -0.155 61.256 61.300 0.185 0.000 1.265 88 I CB 1.146 39.276 38.000 0.217 0.000 1.387 88 I HN 0.446 nan 8.210 nan 0.000 0.475 89 I N 7.349 128.052 120.570 0.221 0.000 2.354 89 I HA 0.373 4.544 4.170 0.000 0.000 0.286 89 I C -0.302 175.953 176.117 0.229 0.000 1.007 89 I CA -0.315 61.143 61.300 0.263 0.000 1.167 89 I CB 1.483 39.616 38.000 0.221 0.000 1.320 89 I HN 0.570 nan 8.210 nan 0.000 0.458 90 M N 8.476 128.226 119.600 0.249 0.000 2.023 90 M HA 0.595 5.075 4.480 0.000 0.000 0.325 90 M C -1.848 174.571 176.300 0.198 0.000 0.963 90 M CA -0.187 55.252 55.300 0.231 0.000 0.928 90 M CB 0.781 33.521 32.600 0.233 0.000 1.429 90 M HN 0.550 nan 8.290 nan 0.000 0.404 91 L N 2.497 123.848 121.223 0.213 0.000 2.491 91 L HA 0.829 5.170 4.340 0.000 0.000 0.254 91 L C 0.551 177.557 176.870 0.227 0.000 1.048 91 L CA -0.364 54.572 54.840 0.160 0.000 0.855 91 L CB 2.590 44.721 42.059 0.120 0.000 1.466 91 L HN 0.821 nan 8.230 nan 0.000 0.409 92 G N -0.777 108.108 108.800 0.142 0.000 2.480 92 G HA2 -0.224 3.736 3.960 0.000 0.000 0.193 92 G HA3 -0.224 3.736 3.960 0.000 0.000 0.193 92 G C 0.760 175.692 174.900 0.054 0.000 1.004 92 G CA 0.316 45.495 45.100 0.131 0.000 0.696 92 G HN 0.529 nan 8.290 nan 0.000 0.478 93 T N 1.561 116.144 114.554 0.049 0.000 2.708 93 T HA -0.098 4.252 4.350 0.000 0.000 0.266 93 T C 2.162 176.948 174.700 0.144 0.000 1.037 93 T CA 1.571 63.701 62.100 0.050 0.000 1.146 93 T CB -0.281 68.579 68.868 -0.015 0.000 0.865 93 T HN 0.386 nan 8.240 nan 0.000 0.435 94 N N 1.227 119.985 118.700 0.097 0.000 2.244 94 N HA -0.093 4.647 4.740 0.000 0.000 0.183 94 N C 1.295 176.826 175.510 0.035 0.000 1.016 94 N CA 1.103 54.206 53.050 0.089 0.000 0.866 94 N CB -0.325 38.201 38.487 0.065 0.000 0.980 94 N HN 0.438 nan 8.380 nan 0.000 0.430 95 D N -0.461 119.899 120.400 -0.066 0.000 2.263 95 D HA -0.104 4.537 4.640 0.000 0.000 0.208 95 D C 1.775 178.072 176.300 -0.006 0.000 0.971 95 D CA 1.064 54.958 54.000 -0.178 0.000 0.867 95 D CB -0.279 40.428 40.800 -0.155 0.000 0.929 95 D HN 0.393 nan 8.370 nan 0.000 0.492 96 T N -2.292 112.286 114.554 0.039 0.000 3.148 96 T HA 0.050 4.400 4.350 0.000 0.000 0.253 96 T C 0.716 175.414 174.700 -0.004 0.000 1.134 96 T CA -0.299 61.830 62.100 0.048 0.000 1.051 96 T CB -0.080 68.837 68.868 0.081 0.000 0.959 96 T HN -0.091 nan 8.240 nan 0.000 0.525 97 K N 0.915 121.215 120.400 -0.166 0.000 2.436 97 K HA 0.432 4.752 4.320 0.000 0.000 0.275 97 K C 1.554 177.891 176.600 -0.438 0.000 0.999 97 K CA 0.069 56.027 56.287 -0.548 0.000 0.980 97 K CB 0.622 32.522 32.500 -1.000 0.000 0.919 97 K HN 0.197 nan 8.250 nan 0.000 0.484 98 A N 3.291 125.914 122.820 -0.328 0.000 1.948 98 A HA -0.225 4.095 4.320 0.000 0.000 0.220 98 A C 1.884 179.378 177.584 -0.150 0.000 1.177 98 A CA 1.666 53.604 52.037 -0.165 0.000 0.636 98 A CB -0.880 18.060 19.000 -0.101 0.000 0.815 98 A HN 0.889 nan 8.150 nan 0.000 0.449 99 Y N -3.354 116.772 120.300 -0.288 0.000 2.421 99 Y HA 0.067 4.617 4.550 0.000 0.000 0.292 99 Y C 1.718 177.460 175.900 -0.264 0.000 1.136 99 Y CA 0.671 58.586 58.100 -0.309 0.000 1.255 99 Y CB -0.899 37.313 38.460 -0.413 0.000 0.991 99 Y HN 0.216 nan 8.280 nan 0.000 0.552 100 F N 0.710 120.527 119.950 -0.221 0.000 2.558 100 F HA 0.153 4.680 4.527 0.000 0.000 0.298 100 F C 0.940 176.700 175.800 -0.067 0.000 1.119 100 F CA 0.399 58.321 58.000 -0.130 0.000 1.451 100 F CB -0.113 38.757 39.000 -0.216 0.000 1.091 100 F HN -0.157 nan 8.300 nan 0.000 0.563 101 R N 0.723 121.272 120.500 0.081 0.000 3.416 101 R HA -0.199 4.141 4.340 0.000 0.000 0.263 101 R C -0.410 175.920 176.300 0.050 0.000 1.053 101 R CA 0.270 56.400 56.100 0.049 0.000 0.705 101 R CB -1.788 28.540 30.300 0.048 0.000 1.124 101 R HN 0.297 nan 8.270 nan 0.000 0.444 102 R N 0.478 121.008 120.500 0.050 0.000 2.474 102 R HA 0.263 4.603 4.340 0.000 0.000 0.295 102 R C 0.719 177.022 176.300 0.006 0.000 0.980 102 R CA -0.054 56.059 56.100 0.023 0.000 0.934 102 R CB 1.326 31.627 30.300 0.002 0.000 1.101 102 R HN 0.194 nan 8.270 nan 0.000 0.469 103 T N -0.408 114.146 114.554 -0.000 0.000 2.874 103 T HA 0.222 4.572 4.350 0.000 0.000 0.281 103 T C -1.873 172.820 174.700 -0.011 0.000 0.994 103 T CA -1.827 60.268 62.100 -0.008 0.000 1.015 103 T CB 1.385 70.247 68.868 -0.010 0.000 1.028 103 T HN 0.229 nan 8.240 nan 0.000 0.523 104 P HA -0.104 nan 4.420 nan 0.000 0.216 104 P C 1.692 178.993 177.300 0.002 0.000 1.150 104 P CA 0.456 63.541 63.100 -0.025 0.000 0.843 104 P CB -0.078 31.592 31.700 -0.049 0.000 0.787 105 L N 0.082 121.302 121.223 -0.006 0.000 2.012 105 L HA -0.189 4.152 4.340 0.000 0.000 0.210 105 L C 1.628 178.503 176.870 0.007 0.000 1.073 105 L CA 2.116 56.954 54.840 -0.003 0.000 0.748 105 L CB -1.431 40.616 42.059 -0.021 0.000 0.891 105 L HN -0.119 nan 8.230 nan 0.000 0.431 106 D N -0.231 120.170 120.400 0.001 0.000 2.149 106 D HA -0.205 4.435 4.640 0.000 0.000 0.198 106 D C 2.296 178.602 176.300 0.010 0.000 0.990 106 D CA 1.994 55.993 54.000 -0.001 0.000 0.839 106 D CB -0.132 40.664 40.800 -0.007 0.000 0.948 106 D HN 0.491 nan 8.370 nan 0.000 0.460 107 I N 1.133 121.722 120.570 0.032 0.000 2.202 107 I HA -0.211 3.960 4.170 0.000 0.000 0.242 107 I C 2.568 178.783 176.117 0.164 0.000 1.091 107 I CA 0.906 62.253 61.300 0.078 0.000 1.368 107 I CB -0.304 37.745 38.000 0.081 0.000 1.058 107 I HN -0.094 nan 8.210 nan 0.000 0.410 108 A N 1.137 124.082 122.820 0.207 0.000 1.940 108 A HA -0.177 4.143 4.320 0.000 0.000 0.219 108 A C 2.319 179.919 177.584 0.026 0.000 1.176 108 A CA 1.527 53.672 52.037 0.180 0.000 0.631 108 A CB -0.880 18.221 19.000 0.170 0.000 0.814 108 A HN 0.392 nan 8.150 nan 0.000 0.446 109 L N -0.836 120.396 121.223 0.015 0.000 2.046 109 L HA -0.115 4.225 4.340 0.000 0.000 0.208 109 L C 2.852 179.716 176.870 -0.010 0.000 1.077 109 L CA 1.021 55.855 54.840 -0.011 0.000 0.747 109 L CB -0.793 41.258 42.059 -0.015 0.000 0.896 109 L HN 0.489 nan 8.230 nan 0.000 0.432 110 G N -0.215 108.583 108.800 -0.003 0.000 2.446 110 G HA2 -0.371 3.589 3.960 0.000 0.000 0.217 110 G HA3 -0.371 3.589 3.960 0.000 0.000 0.217 110 G C 1.552 176.444 174.900 -0.013 0.000 1.168 110 G CA 1.062 46.159 45.100 -0.006 0.000 0.771 110 G HN 0.213 nan 8.290 nan 0.000 0.551 111 M N 2.317 121.888 119.600 -0.048 0.000 2.149 111 M HA -0.122 4.358 4.480 0.000 0.000 0.261 111 M C 2.743 178.989 176.300 -0.089 0.000 1.064 111 M CA 2.150 57.373 55.300 -0.130 0.000 1.102 111 M CB -0.508 31.832 32.600 -0.434 0.000 1.369 111 M HN 0.346 nan 8.290 nan 0.000 0.408 112 S N -1.097 114.565 115.700 -0.063 0.000 2.382 112 S HA -0.119 4.351 4.470 0.000 0.000 0.228 112 S C 1.875 176.471 174.600 -0.005 0.000 1.027 112 S CA 1.536 59.721 58.200 -0.026 0.000 0.991 112 S CB -1.328 61.865 63.200 -0.011 0.000 0.823 112 S HN 0.380 nan 8.310 nan 0.000 0.469 113 V N 2.228 122.140 119.914 -0.004 0.000 2.343 113 V HA -0.114 4.006 4.120 0.000 0.000 0.247 113 V C 2.603 178.701 176.094 0.006 0.000 1.051 113 V CA 1.885 64.189 62.300 0.006 0.000 1.036 113 V CB -0.845 30.984 31.823 0.010 0.000 0.654 113 V HN 0.494 nan 8.190 nan 0.000 0.451 114 L N -0.610 120.618 121.223 0.009 0.000 2.046 114 L HA -0.140 4.200 4.340 0.000 0.000 0.208 114 L C 2.504 179.371 176.870 -0.005 0.000 1.077 114 L CA 1.066 55.911 54.840 0.008 0.000 0.747 114 L CB -0.818 41.272 42.059 0.052 0.000 0.896 114 L HN 0.185 nan 8.230 nan 0.000 0.432 115 V N -0.258 119.655 119.914 -0.002 0.000 2.282 115 V HA -0.324 3.796 4.120 0.000 0.000 0.249 115 V C 2.588 178.687 176.094 0.008 0.000 1.057 115 V CA 2.525 64.829 62.300 0.006 0.000 1.032 115 V CB -0.855 30.973 31.823 0.008 0.000 0.645 115 V HN 0.486 nan 8.190 nan 0.000 0.447 116 T N -0.825 113.734 114.554 0.009 0.000 2.788 116 T HA -0.240 4.110 4.350 0.000 0.000 0.268 116 T C 1.918 176.618 174.700 0.001 0.000 1.044 116 T CA 1.511 63.617 62.100 0.011 0.000 1.139 116 T CB -0.248 68.630 68.868 0.016 0.000 0.867 116 T HN 0.557 nan 8.240 nan 0.000 0.454 117 Q N 0.204 119.998 119.800 -0.009 0.000 2.124 117 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 117 Q C 2.522 178.505 176.000 -0.028 0.000 0.977 117 Q CA 1.153 56.942 55.803 -0.023 0.000 0.850 117 Q CB -0.314 28.399 28.738 -0.041 0.000 0.901 117 Q HN 0.368 nan 8.270 nan 0.000 0.429 118 V N 0.918 120.816 119.914 -0.026 0.000 2.307 118 V HA -0.235 3.885 4.120 0.000 0.000 0.245 118 V C 2.130 178.224 176.094 -0.000 0.000 1.045 118 V CA 1.450 63.739 62.300 -0.017 0.000 1.024 118 V CB -0.475 31.343 31.823 -0.007 0.000 0.651 118 V HN 0.352 nan 8.190 nan 0.000 0.449 119 L N 0.781 122.008 121.223 0.006 0.000 2.191 119 L HA -0.116 4.224 4.340 0.000 0.000 0.212 119 L C 2.303 179.178 176.870 0.010 0.000 1.103 119 L CA 1.890 56.736 54.840 0.011 0.000 0.769 119 L CB -0.829 41.239 42.059 0.014 0.000 0.908 119 L HN 0.578 nan 8.230 nan 0.000 0.438 120 T N -4.837 109.720 114.554 0.005 0.000 3.163 120 T HA 0.047 4.397 4.350 0.000 0.000 0.252 120 T C 1.457 176.159 174.700 0.004 0.000 1.056 120 T CA 0.352 62.455 62.100 0.005 0.000 0.947 120 T CB -0.004 68.866 68.868 0.003 0.000 1.016 120 T HN 0.302 nan 8.240 nan 0.000 0.554 121 S N 0.576 116.279 115.700 0.005 0.000 2.593 121 S HA 0.529 4.999 4.470 0.000 0.000 0.217 121 S C 1.154 175.767 174.600 0.022 0.000 0.966 121 S CA -0.238 57.965 58.200 0.006 0.000 0.914 121 S CB -0.442 62.756 63.200 -0.003 0.000 0.776 121 S HN 0.757 nan 8.310 nan 0.000 0.523 122 A N 0.938 123.774 122.820 0.027 0.000 2.565 122 A HA 0.473 4.793 4.320 0.000 0.000 0.237 122 A C 1.640 179.249 177.584 0.041 0.000 1.053 122 A CA 0.471 52.533 52.037 0.042 0.000 0.755 122 A CB -1.068 17.953 19.000 0.034 0.000 0.980 122 A HN 1.555 nan 8.150 nan 0.000 0.506 123 G N 1.309 110.148 108.800 0.064 0.000 2.363 123 G HA2 0.059 4.019 3.960 0.000 0.000 0.238 123 G HA3 0.059 4.019 3.960 0.000 0.000 0.238 123 G C 1.873 176.805 174.900 0.053 0.000 1.062 123 G CA 1.002 46.130 45.100 0.046 0.000 0.629 123 G HN 2.972 nan 8.290 nan 0.000 0.514 124 G N -1.015 107.813 108.800 0.047 0.000 2.611 124 G HA2 -0.069 3.891 3.960 0.000 0.000 0.301 124 G HA3 -0.069 3.891 3.960 0.000 0.000 0.301 124 G C 0.361 175.271 174.900 0.015 0.000 1.233 124 G CA 1.403 46.523 45.100 0.033 0.000 0.993 124 G HN 1.651 nan 8.290 nan 0.000 0.553 125 V N 1.668 121.590 119.914 0.013 0.000 2.288 125 V HA 0.558 4.678 4.120 0.000 0.000 0.266 125 V C 1.393 177.488 176.094 0.001 0.000 1.048 125 V CA 1.067 63.368 62.300 0.001 0.000 0.842 125 V CB -0.075 31.744 31.823 -0.007 0.000 1.064 125 V HN 2.641 nan 8.190 nan 0.000 0.472 126 G N 3.712 112.507 108.800 -0.008 0.000 2.153 126 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 126 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 126 G C 0.313 175.187 174.900 -0.042 0.000 0.994 126 G CA 0.495 45.583 45.100 -0.021 0.000 0.698 126 G HN 1.065 nan 8.290 nan 0.000 0.521 127 T N -3.497 111.030 114.554 -0.044 0.000 2.949 127 T HA 0.672 5.022 4.350 0.000 0.000 0.287 127 T C 1.326 175.929 174.700 -0.161 0.000 1.034 127 T CA 0.763 62.788 62.100 -0.125 0.000 1.018 127 T CB 1.765 70.586 68.868 -0.078 0.000 1.135 127 T HN 0.934 nan 8.240 nan 0.000 0.532 128 T N -1.395 112.963 114.554 -0.327 0.000 3.144 128 T HA 0.247 4.598 4.350 0.000 0.000 0.249 128 T C 0.064 174.652 174.700 -0.186 0.000 1.089 128 T CA -0.409 61.545 62.100 -0.243 0.000 0.989 128 T CB -1.025 67.693 68.868 -0.249 0.000 0.992 128 T HN 0.637 nan 8.240 nan 0.000 0.540 129 Y N 3.046 123.345 120.300 -0.000 0.000 2.336 129 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 129 Y C -1.714 174.187 175.900 0.003 0.000 1.211 129 Y CA -2.644 55.457 58.100 0.003 0.000 1.346 129 Y CB 0.671 39.135 38.460 0.006 0.000 1.271 129 Y HN 0.116 nan 8.280 nan 0.000 0.538 130 P HA 0.183 nan 4.420 nan 0.000 0.276 130 P C -1.026 176.325 177.300 0.084 0.000 1.261 130 P CA -0.532 62.629 63.100 0.102 0.000 0.800 130 P CB 0.784 32.531 31.700 0.079 0.000 1.066 131 A N 2.003 124.855 122.820 0.054 0.000 2.462 131 A HA 0.397 4.717 4.320 0.000 0.000 0.243 131 A C -1.797 175.807 177.584 0.033 0.000 1.076 131 A CA -0.875 51.185 52.037 0.038 0.000 0.773 131 A CB -1.402 17.615 19.000 0.028 0.000 1.010 131 A HN 0.451 nan 8.150 nan 0.000 0.493 132 P HA 0.219 nan 4.420 nan 0.000 0.274 132 P C -0.440 176.878 177.300 0.030 0.000 1.246 132 P CA -0.356 62.760 63.100 0.026 0.000 0.795 132 P CB 0.602 32.316 31.700 0.023 0.000 1.006 133 K N -0.182 120.239 120.400 0.035 0.000 2.187 133 K HA 0.370 4.690 4.320 0.000 0.000 0.247 133 K C -0.145 176.481 176.600 0.043 0.000 1.019 133 K CA -0.458 55.851 56.287 0.038 0.000 0.893 133 K CB 0.345 32.870 32.500 0.041 0.000 1.025 133 K HN 0.175 nan 8.250 nan 0.000 0.500 134 V N 1.842 121.785 119.914 0.048 0.000 2.914 134 V HA 0.488 4.608 4.120 0.000 0.000 0.314 134 V C -1.796 174.339 176.094 0.068 0.000 1.084 134 V CA -0.983 61.351 62.300 0.057 0.000 0.963 134 V CB 1.869 33.723 31.823 0.051 0.000 1.025 134 V HN 0.514 nan 8.190 nan 0.000 0.432 135 L N 6.168 127.439 121.223 0.080 0.000 2.406 135 L HA 0.639 4.979 4.340 0.000 0.000 0.270 135 L C -0.796 176.141 176.870 0.111 0.000 0.982 135 L CA -0.068 54.823 54.840 0.086 0.000 0.843 135 L CB 1.773 43.864 42.059 0.053 0.000 1.225 135 L HN 0.464 nan 8.230 nan 0.000 0.412 136 V N 5.861 125.862 119.914 0.145 0.000 2.488 136 V HA 0.401 4.521 4.120 0.000 0.000 0.277 136 V C -0.133 176.082 176.094 0.202 0.000 1.046 136 V CA -0.328 62.078 62.300 0.176 0.000 0.986 136 V CB 1.315 33.268 31.823 0.216 0.000 0.989 136 V HN 0.518 nan 8.190 nan 0.000 0.475 137 V N 4.708 124.742 119.914 0.200 0.000 2.443 137 V HA 0.370 4.490 4.120 0.000 0.000 0.293 137 V C 0.197 176.479 176.094 0.312 0.000 1.021 137 V CA -0.618 61.770 62.300 0.147 0.000 0.848 137 V CB 2.069 33.962 31.823 0.117 0.000 0.998 137 V HN 0.970 nan 8.190 nan 0.000 0.424 138 S N 6.552 122.445 115.700 0.322 0.000 2.548 138 S HA 0.490 4.960 4.470 0.000 0.000 0.277 138 S C -2.199 172.431 174.600 0.050 0.000 1.315 138 S CA -1.094 57.240 58.200 0.224 0.000 1.050 138 S CB 1.014 64.274 63.200 0.100 0.000 0.918 138 S HN 0.606 nan 8.310 nan 0.000 0.497 139 P HA 0.368 nan 4.420 nan 0.000 0.274 139 P C -2.778 174.513 177.300 -0.014 0.000 1.246 139 P CA -1.758 61.371 63.100 0.048 0.000 0.795 139 P CB -0.717 31.019 31.700 0.060 0.000 1.006 140 P HA 0.235 nan 4.420 nan 0.000 0.272 140 P C -2.341 174.926 177.300 -0.054 0.000 1.230 140 P CA -1.275 61.800 63.100 -0.041 0.000 0.788 140 P CB -1.396 30.288 31.700 -0.028 0.000 0.949 141 P HA 0.060 nan 4.420 nan 0.000 0.266 141 P C -0.120 177.116 177.300 -0.106 0.000 1.195 141 P CA 0.307 63.352 63.100 -0.092 0.000 0.768 141 P CB 0.252 31.901 31.700 -0.085 0.000 0.838 142 L N 1.367 122.501 121.223 -0.150 0.000 2.476 142 L HA 0.404 4.745 4.340 0.000 0.000 0.264 142 L C 0.949 177.726 176.870 -0.156 0.000 1.224 142 L CA 0.005 54.717 54.840 -0.212 0.000 0.821 142 L CB -0.031 41.832 42.059 -0.327 0.000 1.101 142 L HN 0.413 nan 8.230 nan 0.000 0.488 143 A N 1.485 124.206 122.820 -0.165 0.000 2.437 143 A HA 0.805 5.125 4.320 0.000 0.000 0.292 143 A C -2.619 174.904 177.584 -0.101 0.000 1.173 143 A CA -1.755 50.219 52.037 -0.105 0.000 0.785 143 A CB 1.033 19.988 19.000 -0.075 0.000 1.351 143 A HN 0.421 nan 8.150 nan 0.000 0.431 144 P HA 0.275 nan 4.420 nan 0.000 0.266 144 P C -0.879 176.413 177.300 -0.015 0.000 1.195 144 P CA 0.709 63.792 63.100 -0.028 0.000 0.768 144 P CB 0.241 31.936 31.700 -0.007 0.000 0.838 145 M N 5.588 125.196 119.600 0.013 0.000 2.125 145 M HA 0.304 4.784 4.480 0.000 0.000 0.321 145 M C -1.838 174.541 176.300 0.132 0.000 0.983 145 M CA -1.771 53.571 55.300 0.069 0.000 0.934 145 M CB 2.226 34.873 32.600 0.079 0.000 1.542 145 M HN 0.183 nan 8.290 nan 0.000 0.424 146 P HA -0.096 nan 4.420 nan 0.000 0.225 146 P C -0.077 177.322 177.300 0.163 0.000 1.156 146 P CA 1.008 64.189 63.100 0.136 0.000 0.787 146 P CB 0.094 31.868 31.700 0.123 0.000 0.802 147 H N 1.017 120.214 119.070 0.213 0.000 2.690 147 H HA 0.083 4.639 4.556 0.000 0.000 0.314 147 H C -1.367 174.083 175.328 0.204 0.000 1.069 147 H CA -1.755 54.420 56.048 0.211 0.000 1.436 147 H CB 1.232 31.142 29.762 0.248 0.000 1.462 147 H HN -0.057 nan 8.280 nan 0.000 0.511 148 P HA -0.180 nan 4.420 nan 0.000 0.218 148 P C 1.806 179.321 177.300 0.358 0.000 1.148 148 P CA 1.086 64.300 63.100 0.190 0.000 0.822 148 P CB 0.019 31.769 31.700 0.084 0.000 0.784 149 W N 0.137 121.681 121.300 0.407 0.000 2.409 149 W HA -0.104 4.556 4.660 0.000 0.000 0.299 149 W C 1.917 178.566 176.519 0.217 0.000 1.203 149 W CA 0.660 58.122 57.345 0.195 0.000 1.298 149 W CB -0.803 28.664 29.460 0.013 0.000 1.127 149 W HN -0.146 nan 8.180 nan 0.000 0.528 150 F N 1.200 121.281 119.950 0.220 0.000 2.134 150 F HA -0.294 4.233 4.527 0.000 0.000 0.299 150 F C 2.713 178.574 175.800 0.101 0.000 1.097 150 F CA 1.494 59.572 58.000 0.130 0.000 1.264 150 F CB -0.488 38.638 39.000 0.210 0.000 1.001 150 F HN -0.066 nan 8.300 nan 0.000 0.479 151 Q N 0.437 120.408 119.800 0.285 0.000 2.061 151 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 151 Q C 2.268 178.297 176.000 0.049 0.000 0.984 151 Q CA 1.688 57.582 55.803 0.151 0.000 0.846 151 Q CB -0.387 28.423 28.738 0.120 0.000 0.902 151 Q HN 0.481 nan 8.270 nan 0.000 0.421 152 L N 0.520 121.715 121.223 -0.047 0.000 1.994 152 L HA -0.206 4.134 4.340 0.000 0.000 0.208 152 L C 2.482 179.186 176.870 -0.277 0.000 1.071 152 L CA 1.314 56.048 54.840 -0.177 0.000 0.745 152 L CB -0.576 41.321 42.059 -0.270 0.000 0.892 152 L HN 0.386 nan 8.230 nan 0.000 0.431 153 I N -4.446 115.844 120.570 -0.466 0.000 2.676 153 I HA -0.201 3.969 4.170 0.000 0.000 0.259 153 I C 1.554 177.427 176.117 -0.407 0.000 1.194 153 I CA 1.400 62.419 61.300 -0.468 0.000 1.473 153 I CB -0.302 37.351 38.000 -0.578 0.000 1.096 153 I HN 0.024 nan 8.210 nan 0.000 0.443 154 F N 1.867 121.735 119.950 -0.136 0.000 2.641 154 F HA 0.306 4.833 4.527 0.000 0.000 0.302 154 F C 1.075 176.819 175.800 -0.094 0.000 1.098 154 F CA -0.512 57.418 58.000 -0.116 0.000 1.318 154 F CB 0.080 39.007 39.000 -0.122 0.000 1.035 154 F HN 0.092 nan 8.300 nan 0.000 0.551 155 E N 0.450 120.666 120.200 0.027 0.000 2.480 155 E HA 0.207 4.557 4.350 0.000 0.000 0.258 155 E C 1.342 177.946 176.600 0.008 0.000 0.984 155 E CA 0.993 57.401 56.400 0.013 0.000 0.930 155 E CB 0.232 29.922 29.700 -0.017 0.000 0.936 155 E HN 0.533 nan 8.360 nan 0.000 0.466 156 G N 2.901 111.709 108.800 0.014 0.000 2.179 156 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 156 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 156 G C 0.820 175.729 174.900 0.015 0.000 0.977 156 G CA 0.406 45.510 45.100 0.006 0.000 0.641 156 G HN 0.782 nan 8.290 nan 0.000 0.533 157 G N -0.070 108.762 108.800 0.054 0.000 2.426 157 G HA2 0.172 4.132 3.960 0.000 0.000 0.214 157 G HA3 0.172 4.132 3.960 0.000 0.000 0.214 157 G C 1.229 176.133 174.900 0.007 0.000 1.156 157 G CA 1.363 46.511 45.100 0.081 0.000 0.802 157 G HN 0.572 nan 8.290 nan 0.000 0.534 158 E N -0.073 120.112 120.200 -0.026 0.000 2.070 158 E HA -0.226 4.124 4.350 0.000 0.000 0.197 158 E C 2.451 179.019 176.600 -0.053 0.000 1.004 158 E CA 1.396 57.757 56.400 -0.066 0.000 0.805 158 E CB -0.080 29.582 29.700 -0.064 0.000 0.744 158 E HN 0.373 nan 8.360 nan 0.000 0.451 159 Q N 1.254 121.032 119.800 -0.036 0.000 2.050 159 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 159 Q C 1.713 177.687 176.000 -0.043 0.000 0.980 159 Q CA 1.787 57.568 55.803 -0.037 0.000 0.840 159 Q CB 0.063 28.785 28.738 -0.026 0.000 0.898 159 Q HN 0.094 nan 8.270 nan 0.000 0.424 160 K N -0.708 119.671 120.400 -0.036 0.000 2.057 160 K HA -0.116 4.204 4.320 0.000 0.000 0.207 160 K C 2.105 178.662 176.600 -0.072 0.000 1.049 160 K CA 1.727 57.987 56.287 -0.045 0.000 0.931 160 K CB -0.389 32.095 32.500 -0.026 0.000 0.714 160 K HN 0.511 nan 8.250 nan 0.000 0.440 161 T N -0.853 113.658 114.554 -0.072 0.000 2.929 161 T HA -0.154 4.196 4.350 0.000 0.000 0.271 161 T C 2.029 176.664 174.700 -0.109 0.000 1.085 161 T CA 1.685 63.725 62.100 -0.101 0.000 1.125 161 T CB -0.823 67.984 68.868 -0.102 0.000 0.874 161 T HN 0.344 nan 8.240 nan 0.000 0.494 162 T N -0.269 114.232 114.554 -0.089 0.000 3.007 162 T HA 0.003 4.353 4.350 0.000 0.000 0.270 162 T C 1.625 176.271 174.700 -0.090 0.000 1.107 162 T CA 0.742 62.792 62.100 -0.083 0.000 1.118 162 T CB -0.216 68.613 68.868 -0.066 0.000 0.889 162 T HN 0.333 nan 8.240 nan 0.000 0.506 163 E N 0.672 120.811 120.200 -0.101 0.000 2.452 163 E HA 0.290 4.640 4.350 0.000 0.000 0.197 163 E C 2.067 178.572 176.600 -0.159 0.000 1.022 163 E CA 0.008 56.344 56.400 -0.106 0.000 0.890 163 E CB -0.085 29.564 29.700 -0.085 0.000 0.918 163 E HN 0.517 nan 8.360 nan 0.000 0.496 164 L N 0.549 121.635 121.223 -0.229 0.000 2.093 164 L HA -0.097 4.243 4.340 0.000 0.000 0.208 164 L C 2.468 179.109 176.870 -0.382 0.000 1.085 164 L CA 1.097 55.672 54.840 -0.443 0.000 0.755 164 L CB -0.562 41.127 42.059 -0.618 0.000 0.904 164 L HN 0.055 nan 8.230 nan 0.000 0.435 165 A N 0.372 123.090 122.820 -0.171 0.000 1.908 165 A HA -0.267 4.053 4.320 0.000 0.000 0.218 165 A C 2.455 179.968 177.584 -0.118 0.000 1.181 165 A CA 1.978 54.016 52.037 0.002 0.000 0.627 165 A CB -0.594 18.438 19.000 0.054 0.000 0.818 165 A HN 0.369 nan 8.150 nan 0.000 0.445 166 R N -0.054 120.374 120.500 -0.121 0.000 2.073 166 R HA -0.123 4.217 4.340 0.000 0.000 0.234 166 R C 2.131 178.349 176.300 -0.137 0.000 1.134 166 R CA 2.225 58.250 56.100 -0.125 0.000 0.952 166 R CB -0.514 29.734 30.300 -0.088 0.000 0.850 166 R HN 0.509 nan 8.270 nan 0.000 0.433 167 V N -1.615 118.236 119.914 -0.104 0.000 2.453 167 V HA -0.128 3.992 4.120 0.000 0.000 0.247 167 V C 1.981 178.107 176.094 0.054 0.000 1.048 167 V CA 1.079 63.358 62.300 -0.036 0.000 1.049 167 V CB -1.003 30.816 31.823 -0.006 0.000 0.672 167 V HN 0.190 nan 8.190 nan 0.000 0.457 168 Y N 1.439 121.638 120.300 -0.168 0.000 2.242 168 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 168 Y C 3.231 178.823 175.900 -0.513 0.000 1.137 168 Y CA 1.120 59.104 58.100 -0.193 0.000 1.181 168 Y CB -1.192 37.282 38.460 0.023 0.000 0.989 168 Y HN 0.414 nan 8.280 nan 0.000 0.527 169 S N -0.170 115.080 115.700 -0.749 0.000 2.368 169 S HA -0.168 4.302 4.470 0.000 0.000 0.225 169 S C 2.322 176.722 174.600 -0.333 0.000 1.030 169 S CA 1.117 58.753 58.200 -0.940 0.000 0.999 169 S CB -0.429 62.295 63.200 -0.793 0.000 0.844 169 S HN 0.417 nan 8.310 nan 0.000 0.459 170 A N 1.419 124.121 122.820 -0.197 0.000 1.873 170 A HA 0.022 4.342 4.320 0.000 0.000 0.215 170 A C 2.164 179.734 177.584 -0.023 0.000 1.186 170 A CA 1.637 53.626 52.037 -0.080 0.000 0.616 170 A CB -0.954 18.004 19.000 -0.070 0.000 0.823 170 A HN 0.587 nan 8.150 nan 0.000 0.442 171 L N -0.105 121.098 121.223 -0.033 0.000 2.012 171 L HA -0.094 4.246 4.340 0.000 0.000 0.210 171 L C 2.612 179.523 176.870 0.069 0.000 1.073 171 L CA 2.475 57.323 54.840 0.013 0.000 0.748 171 L CB -0.756 41.294 42.059 -0.014 0.000 0.891 171 L HN 0.320 nan 8.230 nan 0.000 0.431 172 A N -1.580 121.252 122.820 0.019 0.000 1.930 172 A HA -0.195 4.126 4.320 0.000 0.000 0.217 172 A C 2.510 180.143 177.584 0.081 0.000 1.175 172 A CA 1.775 53.854 52.037 0.069 0.000 0.627 172 A CB -1.081 17.993 19.000 0.124 0.000 0.815 172 A HN 0.573 nan 8.150 nan 0.000 0.443 173 S N -1.484 114.251 115.700 0.058 0.000 2.356 173 S HA -0.169 4.301 4.470 0.000 0.000 0.223 173 S C 1.768 176.430 174.600 0.104 0.000 1.032 173 S CA 1.582 59.823 58.200 0.068 0.000 1.005 173 S CB -0.514 62.713 63.200 0.046 0.000 0.867 173 S HN 0.575 nan 8.310 nan 0.000 0.449 174 F N 1.614 121.555 119.950 -0.016 0.000 2.134 174 F HA 0.047 4.574 4.527 0.000 0.000 0.299 174 F C 2.118 177.916 175.800 -0.003 0.000 1.097 174 F CA 1.646 59.640 58.000 -0.010 0.000 1.264 174 F CB -0.161 38.831 39.000 -0.014 0.000 1.001 174 F HN 0.215 nan 8.300 nan 0.000 0.479 175 M N 0.083 119.777 119.600 0.155 0.000 2.618 175 M HA -0.023 4.457 4.480 0.000 0.000 0.240 175 M C -0.061 176.242 176.300 0.004 0.000 1.123 175 M CA 0.529 55.866 55.300 0.061 0.000 1.060 175 M CB 0.065 32.732 32.600 0.112 0.000 1.535 175 M HN -0.105 nan 8.290 nan 0.000 0.507 176 K N 0.678 121.081 120.400 0.005 0.000 3.150 176 K HA -0.115 4.205 4.320 0.000 0.000 0.267 176 K C -0.730 175.888 176.600 0.030 0.000 1.028 176 K CA 0.531 56.820 56.287 0.004 0.000 0.753 176 K CB -2.671 29.810 32.500 -0.032 0.000 1.288 176 K HN 0.467 nan 8.250 nan 0.000 0.473 177 V N -3.533 116.416 119.914 0.058 0.000 2.914 177 V HA 0.754 4.874 4.120 0.000 0.000 0.314 177 V C -2.390 173.771 176.094 0.111 0.000 1.084 177 V CA -2.594 59.749 62.300 0.073 0.000 0.963 177 V CB 2.174 34.039 31.823 0.070 0.000 1.025 177 V HN -0.089 nan 8.190 nan 0.000 0.432 178 P HA 0.339 nan 4.420 nan 0.000 0.268 178 P C -1.272 176.162 177.300 0.224 0.000 1.205 178 P CA 0.326 63.512 63.100 0.142 0.000 0.771 178 P CB 0.133 31.887 31.700 0.091 0.000 0.858 179 F N 4.133 124.144 119.950 0.101 0.000 2.565 179 F HA 0.717 5.245 4.527 0.000 0.000 0.313 179 F C -1.859 174.065 175.800 0.207 0.000 1.091 179 F CA -1.266 56.813 58.000 0.131 0.000 0.915 179 F CB 1.290 40.352 39.000 0.103 0.000 1.208 179 F HN 0.182 nan 8.300 nan 0.000 0.453 180 F N 4.943 124.204 119.950 -1.148 0.000 2.574 180 F HA 0.343 4.870 4.527 0.000 0.000 0.313 180 F C -1.484 173.635 175.800 -1.135 0.000 1.130 180 F CA -0.775 56.648 58.000 -0.962 0.000 0.936 180 F CB 1.159 39.904 39.000 -0.426 0.000 1.219 180 F HN 0.481 nan 8.300 nan 0.000 0.445 181 D N 4.596 124.072 120.400 -1.540 0.000 2.347 181 D HA 0.437 5.077 4.640 0.000 0.000 0.235 181 D C 0.813 176.473 176.300 -1.067 0.000 1.149 181 D CA 0.335 53.779 54.000 -0.926 0.000 0.850 181 D CB 1.801 42.358 40.800 -0.405 0.000 1.061 181 D HN 0.701 nan 8.370 nan 0.000 0.487 182 A N 3.359 125.824 122.820 -0.592 0.000 1.972 182 A HA -0.032 4.288 4.320 0.000 0.000 0.219 182 A C 2.040 179.428 177.584 -0.328 0.000 1.169 182 A CA 1.570 53.382 52.037 -0.375 0.000 0.635 182 A CB -0.746 18.155 19.000 -0.165 0.000 0.810 182 A HN 0.640 nan 8.150 nan 0.000 0.446 183 G N -0.056 108.580 108.800 -0.274 0.000 2.498 183 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 183 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 183 G C 1.738 176.511 174.900 -0.212 0.000 1.119 183 G CA 1.432 46.410 45.100 -0.204 0.000 0.766 183 G HN 0.858 nan 8.290 nan 0.000 0.552 184 S N -0.812 114.710 115.700 -0.297 0.000 2.481 184 S HA 0.066 4.536 4.470 0.000 0.000 0.231 184 S C 1.882 176.382 174.600 -0.167 0.000 0.996 184 S CA 1.147 59.205 58.200 -0.237 0.000 0.942 184 S CB 0.378 63.392 63.200 -0.311 0.000 0.768 184 S HN 0.221 nan 8.310 nan 0.000 0.520 185 V N 0.682 120.494 119.914 -0.171 0.000 3.359 185 V HA 0.504 4.624 4.120 0.000 0.000 0.245 185 V C 0.093 176.106 176.094 -0.135 0.000 1.247 185 V CA 0.189 62.429 62.300 -0.101 0.000 1.145 185 V CB 0.461 32.275 31.823 -0.015 0.000 0.906 185 V HN 0.649 nan 8.190 nan 0.000 0.464 186 I N -0.457 120.001 120.570 -0.188 0.000 2.828 186 I HA 0.781 4.951 4.170 0.000 0.000 0.302 186 I C -0.319 175.686 176.117 -0.187 0.000 1.101 186 I CA -0.538 60.634 61.300 -0.214 0.000 1.031 186 I CB 2.228 40.017 38.000 -0.351 0.000 1.231 186 I HN 0.088 nan 8.210 nan 0.000 0.427 187 S N 1.713 117.324 115.700 -0.147 0.000 2.651 187 S HA 0.473 4.943 4.470 0.000 0.000 0.291 187 S C -0.011 174.535 174.600 -0.090 0.000 1.141 187 S CA -0.642 57.495 58.200 -0.105 0.000 1.027 187 S CB 1.391 64.547 63.200 -0.072 0.000 1.043 187 S HN 0.677 nan 8.310 nan 0.000 0.530 188 T N 2.480 117.015 114.554 -0.033 0.000 2.775 188 T HA 0.205 4.555 4.350 0.000 0.000 0.287 188 T C -0.352 174.372 174.700 0.041 0.000 0.909 188 T CA -0.169 61.963 62.100 0.053 0.000 1.081 188 T CB -0.120 68.762 68.868 0.024 0.000 0.891 188 T HN 0.557 nan 8.240 nan 0.000 0.544 189 D N 1.990 122.436 120.400 0.076 0.000 2.398 189 D HA 0.153 4.793 4.640 0.000 0.000 0.210 189 D C 1.439 177.808 176.300 0.114 0.000 1.094 189 D CA -0.065 53.974 54.000 0.064 0.000 0.839 189 D CB 0.291 41.112 40.800 0.035 0.000 0.963 189 D HN 0.623 nan 8.370 nan 0.000 0.506 190 G N 0.843 109.749 108.800 0.177 0.000 2.484 190 G HA2 0.062 4.022 3.960 0.000 0.000 0.235 190 G HA3 0.062 4.022 3.960 0.000 0.000 0.235 190 G C 1.323 176.317 174.900 0.157 0.000 1.282 190 G CA -0.414 44.816 45.100 0.218 0.000 0.857 190 G HN 0.099 nan 8.290 nan 0.000 0.571 191 V N 1.195 121.216 119.914 0.177 0.000 2.568 191 V HA -0.138 3.982 4.120 0.000 0.000 0.253 191 V C 2.262 178.451 176.094 0.157 0.000 1.072 191 V CA 2.670 65.060 62.300 0.151 0.000 1.084 191 V CB -0.414 31.503 31.823 0.158 0.000 0.676 191 V HN 0.888 nan 8.190 nan 0.000 0.469 192 D N -0.737 119.775 120.400 0.188 0.000 2.349 192 D HA 0.163 4.803 4.640 0.000 0.000 0.224 192 D C 1.583 177.887 176.300 0.006 0.000 1.029 192 D CA 0.895 55.004 54.000 0.182 0.000 0.879 192 D CB -0.172 40.812 40.800 0.308 0.000 0.906 192 D HN 0.605 nan 8.370 nan 0.000 0.528 193 G N 0.203 108.983 108.800 -0.034 0.000 2.184 193 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 193 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 193 G C 0.842 175.559 174.900 -0.306 0.000 0.975 193 G CA 0.628 45.649 45.100 -0.132 0.000 0.642 193 G HN 0.475 nan 8.290 nan 0.000 0.536 194 I N -1.303 119.011 120.570 -0.428 0.000 3.873 194 I HA 0.292 4.462 4.170 0.000 0.000 0.284 194 I C 1.253 176.964 176.117 -0.676 0.000 1.186 194 I CA -0.118 60.713 61.300 -0.782 0.000 1.362 194 I CB 0.200 37.395 38.000 -1.341 0.000 1.432 194 I HN 0.189 nan 8.210 nan 0.000 0.454 195 H N -0.452 118.531 119.070 -0.145 0.000 2.585 195 H HA 0.473 5.029 4.556 0.000 0.000 0.338 195 H C -0.970 174.516 175.328 0.262 0.000 1.295 195 H CA -0.600 55.417 56.048 -0.051 0.000 1.356 195 H CB 0.948 30.741 29.762 0.050 0.000 1.736 195 H HN -0.138 nan 8.280 nan 0.000 0.629 196 F N 0.712 120.889 119.950 0.377 0.000 2.397 196 F HA 0.238 4.765 4.527 0.000 0.000 0.331 196 F C 0.961 176.942 175.800 0.301 0.000 1.090 196 F CA -1.112 57.038 58.000 0.250 0.000 1.065 196 F CB 1.533 40.655 39.000 0.204 0.000 1.184 196 F HN 0.521 nan 8.300 nan 0.000 0.499 197 T N -1.884 112.875 114.554 0.343 0.000 2.754 197 T HA 0.076 4.427 4.350 0.000 0.000 0.286 197 T C 0.987 175.678 174.700 -0.014 0.000 0.997 197 T CA -0.572 61.665 62.100 0.229 0.000 0.982 197 T CB 1.415 70.362 68.868 0.132 0.000 1.027 197 T HN 0.811 nan 8.240 nan 0.000 0.529 198 E N 0.524 120.685 120.200 -0.064 0.000 2.070 198 E HA -0.205 4.145 4.350 0.000 0.000 0.197 198 E C 2.272 178.792 176.600 -0.133 0.000 1.004 198 E CA 1.381 57.652 56.400 -0.215 0.000 0.805 198 E CB -0.676 28.990 29.700 -0.057 0.000 0.744 198 E HN 0.785 nan 8.360 nan 0.000 0.451 199 A N 0.721 123.504 122.820 -0.062 0.000 1.930 199 A HA -0.203 4.118 4.320 0.000 0.000 0.217 199 A C 1.858 179.384 177.584 -0.097 0.000 1.175 199 A CA 1.674 53.674 52.037 -0.063 0.000 0.627 199 A CB -0.780 18.198 19.000 -0.038 0.000 0.815 199 A HN 0.403 nan 8.150 nan 0.000 0.443 200 N N 0.134 118.765 118.700 -0.114 0.000 2.104 200 N HA -0.162 4.578 4.740 0.000 0.000 0.190 200 N C 1.591 176.959 175.510 -0.238 0.000 1.024 200 N CA 1.257 54.165 53.050 -0.237 0.000 0.853 200 N CB -0.204 38.097 38.487 -0.311 0.000 1.008 200 N HN 0.493 nan 8.380 nan 0.000 0.424 201 N N 0.899 119.538 118.700 -0.102 0.000 2.120 201 N HA -0.156 4.584 4.740 0.000 0.000 0.188 201 N C 1.855 177.374 175.510 0.015 0.000 1.024 201 N CA 0.863 53.936 53.050 0.038 0.000 0.852 201 N CB -0.135 38.321 38.487 -0.052 0.000 1.003 201 N HN 0.193 nan 8.380 nan 0.000 0.424 202 R N 1.864 122.334 120.500 -0.051 0.000 2.073 202 R HA -0.091 4.249 4.340 0.000 0.000 0.234 202 R C 1.330 177.599 176.300 -0.052 0.000 1.134 202 R CA 1.663 57.740 56.100 -0.039 0.000 0.952 202 R CB -0.707 29.562 30.300 -0.050 0.000 0.850 202 R HN 0.155 nan 8.270 nan 0.000 0.433 203 D N 0.019 120.366 120.400 -0.088 0.000 2.117 203 D HA -0.148 4.492 4.640 0.000 0.000 0.197 203 D C 1.837 178.066 176.300 -0.120 0.000 0.987 203 D CA 1.204 55.144 54.000 -0.101 0.000 0.829 203 D CB -0.289 40.442 40.800 -0.115 0.000 0.961 203 D HN 0.205 nan 8.370 nan 0.000 0.460 204 L N 0.914 122.033 121.223 -0.174 0.000 2.093 204 L HA 0.063 4.403 4.340 0.000 0.000 0.208 204 L C 2.197 178.961 176.870 -0.176 0.000 1.085 204 L CA 1.798 56.497 54.840 -0.236 0.000 0.755 204 L CB -0.855 40.938 42.059 -0.444 0.000 0.904 204 L HN 0.030 nan 8.230 nan 0.000 0.435 205 G N -1.088 107.699 108.800 -0.021 0.000 2.418 205 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 205 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 205 G C 1.529 176.413 174.900 -0.027 0.000 1.158 205 G CA 1.055 46.205 45.100 0.082 0.000 0.771 205 G HN 0.312 nan 8.290 nan 0.000 0.545 206 V N 1.549 121.431 119.914 -0.054 0.000 2.295 206 V HA -0.134 3.986 4.120 0.000 0.000 0.246 206 V C 3.337 179.358 176.094 -0.122 0.000 1.049 206 V CA 2.061 64.315 62.300 -0.077 0.000 1.024 206 V CB -0.875 30.910 31.823 -0.063 0.000 0.648 206 V HN 0.479 nan 8.190 nan 0.000 0.447 207 A N -0.332 122.403 122.820 -0.141 0.000 1.902 207 A HA -0.166 4.154 4.320 0.000 0.000 0.217 207 A C 2.201 179.554 177.584 -0.386 0.000 1.181 207 A CA 1.827 53.739 52.037 -0.207 0.000 0.623 207 A CB -0.563 18.372 19.000 -0.109 0.000 0.818 207 A HN 0.507 nan 8.150 nan 0.000 0.443 208 L N -0.906 120.097 121.223 -0.366 0.000 2.201 208 L HA -0.148 4.192 4.340 0.000 0.000 0.212 208 L C 3.026 179.731 176.870 -0.275 0.000 1.105 208 L CA 0.767 55.368 54.840 -0.398 0.000 0.775 208 L CB -0.470 41.416 42.059 -0.289 0.000 0.913 208 L HN 0.453 nan 8.230 nan 0.000 0.440 209 A N -0.033 122.663 122.820 -0.206 0.000 1.933 209 A HA -0.260 4.060 4.320 0.000 0.000 0.218 209 A C 2.271 179.719 177.584 -0.227 0.000 1.175 209 A CA 1.835 53.744 52.037 -0.214 0.000 0.628 209 A CB -0.439 18.457 19.000 -0.173 0.000 0.814 209 A HN 0.487 nan 8.150 nan 0.000 0.444 210 E N -0.685 119.389 120.200 -0.210 0.000 2.077 210 E HA -0.231 4.119 4.350 0.000 0.000 0.193 210 E C 2.065 178.545 176.600 -0.199 0.000 0.989 210 E CA 1.199 57.492 56.400 -0.180 0.000 0.800 210 E CB -0.117 29.488 29.700 -0.159 0.000 0.746 210 E HN 0.581 nan 8.360 nan 0.000 0.452 211 Q N 0.159 119.784 119.800 -0.291 0.000 2.079 211 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 211 Q C 2.431 178.323 176.000 -0.179 0.000 0.974 211 Q CA 1.156 56.791 55.803 -0.280 0.000 0.840 211 Q CB -0.246 28.212 28.738 -0.468 0.000 0.898 211 Q HN 0.278 nan 8.270 nan 0.000 0.430 212 V N 1.237 121.038 119.914 -0.188 0.000 2.295 212 V HA -0.263 3.857 4.120 0.000 0.000 0.246 212 V C 2.416 178.452 176.094 -0.096 0.000 1.049 212 V CA 1.810 64.027 62.300 -0.138 0.000 1.024 212 V CB -0.502 31.194 31.823 -0.212 0.000 0.648 212 V HN 0.320 nan 8.190 nan 0.000 0.447 213 R N 0.750 121.166 120.500 -0.139 0.000 2.105 213 R HA -0.157 4.183 4.340 0.000 0.000 0.239 213 R C 2.580 178.878 176.300 -0.004 0.000 1.135 213 R CA 1.713 57.785 56.100 -0.047 0.000 0.967 213 R CB -0.589 29.671 30.300 -0.066 0.000 0.861 213 R HN 0.708 nan 8.270 nan 0.000 0.442 214 S N 0.610 116.288 115.700 -0.036 0.000 2.419 214 S HA -0.074 4.397 4.470 0.000 0.000 0.233 214 S C 1.895 176.498 174.600 0.005 0.000 1.016 214 S CA 0.909 59.099 58.200 -0.016 0.000 0.974 214 S CB -0.169 63.011 63.200 -0.033 0.000 0.786 214 S HN 0.258 nan 8.310 nan 0.000 0.492 215 L N -0.078 121.150 121.223 0.008 0.000 2.416 215 L HA 0.428 4.768 4.340 0.000 0.000 0.216 215 L C 0.835 177.734 176.870 0.050 0.000 1.098 215 L CA 0.167 55.023 54.840 0.026 0.000 0.840 215 L CB -0.060 42.011 42.059 0.020 0.000 0.981 215 L HN 0.261 nan 8.230 nan 0.000 0.462 216 L N 0.000 121.271 121.223 0.079 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.907 54.840 0.112 0.000 0.813 216 L CB 0.000 42.184 42.059 0.208 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502