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 3p3q_1_A DATA FIRST_RESID 29 DATA SEQUENCE LCDSLPTASR TAAAILNLAQ SEDVTAEALA QLIQTDPALT GRILRFANAP DATA SEQUENCE AQGTRRPVAS VIDAIDLVGL PAVRQFALSL SLIDXXXEGR CEAFDYAAYW DATA SEQUENCE QKSLARAVAL QSITAQAXXV APKEAFTLGL LADVGRLALA TAWPEEYSEC DATA SEQUENCE LRKADGEALI ALERERFATD HDELTRXLLT DWGFPQVFID ALQLSQQDXX DATA SEQUENCE XXXXRTGRFA RQLTLAQHIA DHRLAXXXXX XXLSPLLRAE ARRCGLGDED DATA SEQUENCE LARLLAD 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.790 176.870 -0.133 0.000 1.165 29 L CA 0.000 54.699 54.840 -0.235 0.000 0.813 29 L CB 0.000 41.975 42.059 -0.139 0.000 0.961 30 C N -0.308 118.917 119.300 -0.124 0.000 4.400 30 C HA -0.144 1.543 4.460 -4.621 0.000 0.275 30 C C 0.475 175.432 174.990 -0.054 0.000 1.391 30 C CA 0.247 59.226 59.018 -0.064 0.000 1.816 30 C CB -2.538 25.181 27.740 -0.035 0.000 1.404 30 C HN 0.820 nan 8.230 nan 0.000 0.754 31 D N 1.340 121.691 120.400 -0.082 0.000 2.351 31 D HA 0.405 2.273 4.640 -4.621 0.000 0.251 31 D C 0.375 176.652 176.300 -0.039 0.000 1.137 31 D CA 0.597 54.562 54.000 -0.058 0.000 0.879 31 D CB 1.049 41.804 40.800 -0.074 0.000 1.181 31 D HN 0.367 nan 8.370 nan 0.000 0.448 32 S N 1.244 116.940 115.700 -0.006 0.000 2.576 32 S HA 0.190 1.888 4.470 -4.621 0.000 0.276 32 S C 0.567 175.190 174.600 0.038 0.000 1.339 32 S CA -0.687 57.527 58.200 0.023 0.000 1.039 32 S CB 0.448 63.667 63.200 0.032 0.000 0.902 32 S HN 0.241 nan 8.310 nan 0.000 0.516 33 L N 4.618 125.881 121.223 0.068 0.000 2.525 33 L HA 0.181 1.749 4.340 -4.621 0.000 0.278 33 L C -1.744 175.217 176.870 0.153 0.000 1.218 33 L CA -1.218 53.688 54.840 0.110 0.000 0.878 33 L CB -0.304 41.848 42.059 0.154 0.000 1.127 33 L HN 0.398 nan 8.230 nan 0.000 0.492 34 P HA 0.277 nan 4.420 nan 0.000 0.282 34 P C -0.833 176.701 177.300 0.390 0.000 1.259 34 P CA -0.458 62.797 63.100 0.258 0.000 0.826 34 P CB 1.518 33.376 31.700 0.263 0.000 1.064 35 T N 0.234 114.893 114.554 0.174 0.000 2.885 35 T HA 0.563 2.140 4.350 -4.621 0.000 0.285 35 T C -0.128 174.362 174.700 -0.350 0.000 1.019 35 T CA -0.310 61.737 62.100 -0.090 0.000 1.010 35 T CB 1.286 70.091 68.868 -0.106 0.000 1.022 35 T HN 0.511 nan 8.240 nan 0.000 0.466 36 A N 1.837 124.056 122.820 -1.002 0.000 2.531 36 A HA 0.310 1.858 4.320 -4.621 0.000 0.236 36 A C 1.653 179.061 177.584 -0.294 0.000 1.062 36 A CA -0.140 51.454 52.037 -0.737 0.000 0.760 36 A CB -0.173 18.311 19.000 -0.860 0.000 0.995 36 A HN 0.848 nan 8.150 nan 0.000 0.501 37 S N 1.086 116.701 115.700 -0.141 0.000 2.359 37 S HA -0.180 1.518 4.470 -4.621 0.000 0.222 37 S C 2.163 176.716 174.600 -0.078 0.000 1.038 37 S CA 1.738 59.892 58.200 -0.076 0.000 1.051 37 S CB -0.355 62.827 63.200 -0.030 0.000 0.944 37 S HN 0.733 nan 8.310 nan 0.000 0.433 38 R N 0.206 120.662 120.500 -0.074 0.000 2.091 38 R HA -0.090 1.478 4.340 -4.621 0.000 0.238 38 R C 2.508 178.761 176.300 -0.079 0.000 1.136 38 R CA 1.795 57.859 56.100 -0.060 0.000 0.959 38 R CB -0.818 29.454 30.300 -0.046 0.000 0.856 38 R HN 0.392 nan 8.270 nan 0.000 0.437 39 T N 0.566 115.046 114.554 -0.123 0.000 2.746 39 T HA -0.116 1.461 4.350 -4.621 0.000 0.267 39 T C 1.859 176.493 174.700 -0.109 0.000 1.039 39 T CA 1.326 63.347 62.100 -0.131 0.000 1.142 39 T CB -0.189 68.552 68.868 -0.211 0.000 0.866 39 T HN 0.370 nan 8.240 nan 0.000 0.444 40 A N 1.417 124.168 122.820 -0.115 0.000 1.933 40 A HA 0.195 1.743 4.320 -4.621 0.000 0.218 40 A C 2.635 180.185 177.584 -0.055 0.000 1.175 40 A CA 1.731 53.720 52.037 -0.079 0.000 0.628 40 A CB -1.049 17.907 19.000 -0.073 0.000 0.814 40 A HN 0.500 nan 8.150 nan 0.000 0.444 41 A N 0.040 122.828 122.820 -0.053 0.000 1.858 41 A HA 0.140 1.687 4.320 -4.621 0.000 0.216 41 A C 2.545 180.108 177.584 -0.036 0.000 1.190 41 A CA 2.230 54.244 52.037 -0.039 0.000 0.617 41 A CB -1.163 17.816 19.000 -0.034 0.000 0.827 41 A HN 1.065 nan 8.150 nan 0.000 0.443 42 A N 0.045 122.841 122.820 -0.041 0.000 1.865 42 A HA -0.147 1.400 4.320 -4.621 0.000 0.217 42 A C 2.143 179.707 177.584 -0.033 0.000 1.191 42 A CA 1.718 53.734 52.037 -0.035 0.000 0.623 42 A CB -0.740 18.237 19.000 -0.038 0.000 0.826 42 A HN 0.515 nan 8.150 nan 0.000 0.444 43 I N -0.754 119.793 120.570 -0.039 0.000 2.226 43 I HA -0.251 1.146 4.170 -4.621 0.000 0.245 43 I C 2.528 178.630 176.117 -0.026 0.000 1.100 43 I CA 1.217 62.497 61.300 -0.033 0.000 1.374 43 I CB -0.304 37.673 38.000 -0.037 0.000 1.057 43 I HN 0.357 nan 8.210 nan 0.000 0.413 44 L N 0.755 121.962 121.223 -0.027 0.000 2.017 44 L HA -0.264 1.303 4.340 -4.621 0.000 0.208 44 L C 2.488 179.345 176.870 -0.021 0.000 1.073 44 L CA 1.758 56.584 54.840 -0.023 0.000 0.745 44 L CB -0.514 41.530 42.059 -0.025 0.000 0.894 44 L HN 0.397 nan 8.230 nan 0.000 0.432 45 N N 0.007 118.694 118.700 -0.022 0.000 2.058 45 N HA -0.249 1.718 4.740 -4.621 0.000 0.191 45 N C 2.138 177.638 175.510 -0.018 0.000 1.037 45 N CA 1.369 54.408 53.050 -0.019 0.000 0.848 45 N CB -0.128 38.347 38.487 -0.019 0.000 1.021 45 N HN 0.345 nan 8.380 nan 0.000 0.422 46 L N 0.938 122.150 121.223 -0.019 0.000 1.997 46 L HA -0.239 1.329 4.340 -4.621 0.000 0.216 46 L C 2.552 179.412 176.870 -0.016 0.000 1.074 46 L CA 1.897 56.727 54.840 -0.018 0.000 0.763 46 L CB -0.495 41.552 42.059 -0.020 0.000 0.890 46 L HN 0.324 nan 8.230 nan 0.000 0.434 47 A N -1.448 121.362 122.820 -0.016 0.000 2.014 47 A HA -0.247 1.301 4.320 -4.621 0.000 0.218 47 A C 2.044 179.619 177.584 -0.015 0.000 1.163 47 A CA 1.434 53.463 52.037 -0.014 0.000 0.652 47 A CB -0.374 18.619 19.000 -0.012 0.000 0.808 47 A HN 0.490 nan 8.150 nan 0.000 0.449 48 Q N 0.594 120.384 119.800 -0.016 0.000 2.124 48 Q HA -0.040 1.527 4.340 -4.621 0.000 0.202 48 Q C 1.392 177.383 176.000 -0.014 0.000 0.977 48 Q CA 1.068 56.861 55.803 -0.016 0.000 0.850 48 Q CB -0.370 28.358 28.738 -0.017 0.000 0.901 48 Q HN 0.573 nan 8.270 nan 0.000 0.429 49 S N -0.090 115.602 115.700 -0.013 0.000 2.566 49 S HA -0.051 1.646 4.470 -4.621 0.000 0.280 49 S C 0.651 175.245 174.600 -0.011 0.000 1.343 49 S CA -0.181 58.012 58.200 -0.012 0.000 1.036 49 S CB 0.448 63.641 63.200 -0.011 0.000 0.866 49 S HN 0.306 nan 8.310 nan 0.000 0.526 50 E N 1.309 121.503 120.200 -0.010 0.000 2.472 50 E HA 0.020 1.597 4.350 -4.621 0.000 0.196 50 E C 0.520 177.115 176.600 -0.008 0.000 1.033 50 E CA 0.229 56.624 56.400 -0.008 0.000 0.886 50 E CB 0.003 29.698 29.700 -0.008 0.000 0.944 50 E HN 0.827 nan 8.360 nan 0.000 0.492 51 D N 0.644 121.039 120.400 -0.008 0.000 2.427 51 D HA -0.020 1.847 4.640 -4.621 0.000 0.224 51 D C 0.370 176.664 176.300 -0.009 0.000 1.157 51 D CA -0.385 53.610 54.000 -0.008 0.000 0.828 51 D CB -0.185 40.611 40.800 -0.008 0.000 0.974 51 D HN -0.182 nan 8.370 nan 0.000 0.498 52 V N 1.477 121.385 119.914 -0.009 0.000 2.811 52 V HA 0.347 1.695 4.120 -4.621 0.000 0.302 52 V C 0.457 176.545 176.094 -0.010 0.000 1.063 52 V CA 0.309 62.602 62.300 -0.011 0.000 1.088 52 V CB 1.122 32.938 31.823 -0.011 0.000 0.982 52 V HN 0.513 nan 8.190 nan 0.000 0.485 53 T N 3.516 118.062 114.554 -0.013 0.000 2.952 53 T HA 0.690 2.267 4.350 -4.621 0.000 0.286 53 T C 0.890 175.580 174.700 -0.015 0.000 1.024 53 T CA -0.132 61.960 62.100 -0.013 0.000 1.029 53 T CB 1.766 70.625 68.868 -0.015 0.000 1.094 53 T HN 0.959 nan 8.240 nan 0.000 0.515 54 A N 0.482 123.293 122.820 -0.015 0.000 1.929 54 A HA 0.059 1.606 4.320 -4.621 0.000 0.216 54 A C 2.192 179.760 177.584 -0.026 0.000 1.176 54 A CA 1.444 53.470 52.037 -0.019 0.000 0.628 54 A CB -1.060 17.931 19.000 -0.016 0.000 0.816 54 A HN 0.911 nan 8.150 nan 0.000 0.444 55 E N 0.139 120.323 120.200 -0.027 0.000 2.077 55 E HA -0.069 1.508 4.350 -4.621 0.000 0.193 55 E C 2.072 178.650 176.600 -0.035 0.000 0.989 55 E CA 1.452 57.832 56.400 -0.034 0.000 0.800 55 E CB -0.365 29.316 29.700 -0.031 0.000 0.746 55 E HN 0.514 nan 8.360 nan 0.000 0.452 56 A N -0.189 122.614 122.820 -0.028 0.000 1.968 56 A HA -0.086 1.461 4.320 -4.621 0.000 0.217 56 A C 2.032 179.598 177.584 -0.029 0.000 1.169 56 A CA 0.915 52.935 52.037 -0.027 0.000 0.638 56 A CB -0.437 18.550 19.000 -0.022 0.000 0.812 56 A HN 0.300 nan 8.150 nan 0.000 0.446 57 L N -0.381 120.826 121.223 -0.028 0.000 2.072 57 L HA 0.027 1.594 4.340 -4.621 0.000 0.205 57 L C 2.807 179.656 176.870 -0.035 0.000 1.079 57 L CA 1.841 56.663 54.840 -0.029 0.000 0.752 57 L CB -1.009 41.035 42.059 -0.024 0.000 0.906 57 L HN 0.362 nan 8.230 nan 0.000 0.436 58 A N -0.485 122.311 122.820 -0.041 0.000 1.902 58 A HA -0.287 1.260 4.320 -4.621 0.000 0.217 58 A C 2.090 179.640 177.584 -0.056 0.000 1.181 58 A CA 1.805 53.812 52.037 -0.050 0.000 0.623 58 A CB -0.598 18.368 19.000 -0.057 0.000 0.818 58 A HN 0.687 nan 8.150 nan 0.000 0.443 59 Q N -0.908 118.857 119.800 -0.058 0.000 2.030 59 Q HA -0.177 1.390 4.340 -4.621 0.000 0.204 59 Q C 1.877 177.854 176.000 -0.038 0.000 0.986 59 Q CA 1.714 57.479 55.803 -0.064 0.000 0.843 59 Q CB -0.642 28.064 28.738 -0.052 0.000 0.904 59 Q HN 0.388 nan 8.270 nan 0.000 0.420 60 L N 0.704 121.909 121.223 -0.029 0.000 1.976 60 L HA -0.079 1.488 4.340 -4.621 0.000 0.209 60 L C 2.372 179.233 176.870 -0.016 0.000 1.071 60 L CA 1.571 56.397 54.840 -0.023 0.000 0.746 60 L CB -0.634 41.407 42.059 -0.031 0.000 0.890 60 L HN 0.324 nan 8.230 nan 0.000 0.432 61 I N -0.420 120.137 120.570 -0.022 0.000 2.208 61 I HA -0.361 1.037 4.170 -4.621 0.000 0.245 61 I C 2.416 178.546 176.117 0.022 0.000 1.097 61 I CA 1.612 62.900 61.300 -0.020 0.000 1.363 61 I CB -0.381 37.594 38.000 -0.041 0.000 1.051 61 I HN 0.511 nan 8.210 nan 0.000 0.413 62 Q N 0.656 120.485 119.800 0.048 0.000 2.500 62 Q HA -0.137 1.430 4.340 -4.621 0.000 0.213 62 Q C 1.549 177.724 176.000 0.291 0.000 0.974 62 Q CA 1.542 57.442 55.803 0.161 0.000 0.918 62 Q CB -0.498 28.289 28.738 0.082 0.000 0.980 62 Q HN 0.564 nan 8.270 nan 0.000 0.505 63 T N -3.269 111.385 114.554 0.167 0.000 3.107 63 T HA 0.054 1.631 4.350 -4.621 0.000 0.249 63 T C -0.226 174.515 174.700 0.068 0.000 1.096 63 T CA 0.195 62.386 62.100 0.152 0.000 1.012 63 T CB 0.141 69.057 68.868 0.081 0.000 0.977 63 T HN 0.267 nan 8.240 nan 0.000 0.527 64 D N 1.315 121.749 120.400 0.056 0.000 2.425 64 D HA 0.416 2.284 4.640 -4.621 0.000 0.240 64 D C -1.920 174.455 176.300 0.124 0.000 1.080 64 D CA -2.529 51.491 54.000 0.033 0.000 0.836 64 D CB 2.124 42.892 40.800 -0.054 0.000 1.125 64 D HN -0.171 nan 8.370 nan 0.000 0.525 65 P HA -0.165 nan 4.420 nan 0.000 0.215 65 P C 0.940 178.354 177.300 0.191 0.000 1.157 65 P CA 1.422 64.681 63.100 0.265 0.000 0.868 65 P CB 0.192 32.151 31.700 0.431 0.000 0.788 66 A N -0.446 122.509 122.820 0.225 0.000 1.841 66 A HA -0.197 1.350 4.320 -4.621 0.000 0.216 66 A C 2.319 179.883 177.584 -0.033 0.000 1.199 66 A CA 1.602 53.711 52.037 0.121 0.000 0.621 66 A CB -1.695 17.419 19.000 0.189 0.000 0.835 66 A HN 0.094 nan 8.150 nan 0.000 0.445 67 L N -0.601 120.609 121.223 -0.021 0.000 2.079 67 L HA -0.197 1.370 4.340 -4.621 0.000 0.210 67 L C 2.814 179.581 176.870 -0.172 0.000 1.081 67 L CA 1.936 56.721 54.840 -0.091 0.000 0.752 67 L CB -0.658 41.364 42.059 -0.060 0.000 0.896 67 L HN 0.441 nan 8.230 nan 0.000 0.433 68 T N -0.853 113.641 114.554 -0.100 0.000 2.746 68 T HA -0.141 1.436 4.350 -4.621 0.000 0.267 68 T C 1.686 176.248 174.700 -0.230 0.000 1.039 68 T CA 1.308 63.354 62.100 -0.089 0.000 1.142 68 T CB -0.480 68.422 68.868 0.057 0.000 0.866 68 T HN 0.580 nan 8.240 nan 0.000 0.444 69 G N 1.189 109.735 108.800 -0.424 0.000 2.402 69 G HA2 -0.172 1.015 3.960 -4.621 0.000 0.216 69 G HA3 -0.172 1.015 3.960 -4.621 0.000 0.216 69 G C 1.733 175.972 174.900 -1.101 0.000 1.162 69 G CA 0.203 44.592 45.100 -1.185 0.000 0.777 69 G HN 0.392 nan 8.290 nan 0.000 0.539 70 R N -0.220 119.907 120.500 -0.621 0.000 2.081 70 R HA 0.005 1.572 4.340 -4.621 0.000 0.235 70 R C 2.525 178.563 176.300 -0.436 0.000 1.131 70 R CA 0.973 56.840 56.100 -0.388 0.000 0.960 70 R CB -0.302 29.922 30.300 -0.126 0.000 0.856 70 R HN 0.299 nan 8.270 nan 0.000 0.436 71 I N 1.126 121.343 120.570 -0.590 0.000 2.202 71 I HA -0.249 1.148 4.170 -4.621 0.000 0.242 71 I C 2.407 178.374 176.117 -0.249 0.000 1.091 71 I CA 1.439 62.361 61.300 -0.630 0.000 1.368 71 I CB -1.053 36.645 38.000 -0.503 0.000 1.058 71 I HN 0.185 nan 8.210 nan 0.000 0.410 72 L N 0.119 121.214 121.223 -0.214 0.000 2.046 72 L HA -0.198 1.369 4.340 -4.621 0.000 0.208 72 L C 2.848 179.701 176.870 -0.028 0.000 1.077 72 L CA 1.299 56.081 54.840 -0.096 0.000 0.747 72 L CB -0.676 41.368 42.059 -0.025 0.000 0.896 72 L HN 0.219 nan 8.230 nan 0.000 0.432 73 R N -0.131 120.323 120.500 -0.076 0.000 2.081 73 R HA -0.225 1.342 4.340 -4.621 0.000 0.235 73 R C 2.403 178.770 176.300 0.110 0.000 1.131 73 R CA 1.759 57.899 56.100 0.067 0.000 0.960 73 R CB -0.370 29.961 30.300 0.051 0.000 0.856 73 R HN 0.215 nan 8.270 nan 0.000 0.436 74 F N 0.611 120.535 119.950 -0.043 0.000 2.126 74 F HA -0.199 1.553 4.527 -4.625 0.000 0.299 74 F C 2.100 177.909 175.800 0.014 0.000 1.096 74 F CA 1.737 59.765 58.000 0.046 0.000 1.255 74 F CB -0.126 38.958 39.000 0.140 0.000 0.997 74 F HN 0.116 nan 8.300 nan 0.000 0.479 75 A N -0.311 122.539 122.820 0.050 0.000 1.970 75 A HA -0.069 1.479 4.320 -4.621 0.000 0.216 75 A C 1.880 179.419 177.584 -0.075 0.000 1.170 75 A CA 1.430 53.445 52.037 -0.037 0.000 0.645 75 A CB -0.490 18.506 19.000 -0.006 0.000 0.816 75 A HN 0.450 nan 8.150 nan 0.000 0.447 76 N N 0.034 118.708 118.700 -0.043 0.000 2.387 76 N HA 0.081 2.049 4.740 -4.621 0.000 0.176 76 N C 1.903 177.399 175.510 -0.024 0.000 1.022 76 N CA 1.157 54.186 53.050 -0.035 0.000 0.883 76 N CB -0.417 38.062 38.487 -0.013 0.000 1.019 76 N HN 0.373 nan 8.380 nan 0.000 0.435 77 A N 2.270 125.086 122.820 -0.006 0.000 1.883 77 A HA -0.069 1.479 4.320 -4.621 0.000 0.217 77 A C -0.213 177.351 177.584 -0.033 0.000 1.186 77 A CA 1.462 53.503 52.037 0.007 0.000 0.624 77 A CB -1.553 17.471 19.000 0.040 0.000 0.822 77 A HN 0.192 nan 8.150 nan 0.000 0.444 78 P HA -0.128 nan 4.420 nan 0.000 0.215 78 P C 1.748 179.010 177.300 -0.064 0.000 1.153 78 P CA 1.862 64.905 63.100 -0.094 0.000 0.853 78 P CB -0.160 31.442 31.700 -0.163 0.000 0.788 79 A N -0.287 122.496 122.820 -0.062 0.000 1.917 79 A HA -0.292 1.255 4.320 -4.621 0.000 0.219 79 A C 1.426 178.992 177.584 -0.030 0.000 1.182 79 A CA 2.263 54.273 52.037 -0.046 0.000 0.633 79 A CB -1.268 17.705 19.000 -0.046 0.000 0.819 79 A HN 0.275 nan 8.150 nan 0.000 0.448 80 Q N -3.974 115.812 119.800 -0.022 0.000 2.416 80 Q HA -0.238 1.329 4.340 -4.621 0.000 0.235 80 Q C 0.821 176.816 176.000 -0.008 0.000 0.773 80 Q CA 0.882 56.679 55.803 -0.010 0.000 1.286 80 Q CB -2.194 26.538 28.738 -0.010 0.000 1.556 80 Q HN 1.901 nan 8.270 nan 0.000 0.650 81 G N -1.425 107.366 108.800 -0.014 0.000 2.184 81 G HA2 -0.272 0.916 3.960 -4.621 0.000 0.206 81 G HA3 -0.272 0.916 3.960 -4.621 0.000 0.206 81 G C 0.275 175.165 174.900 -0.016 0.000 0.995 81 G CA 0.578 45.670 45.100 -0.013 0.000 0.651 81 G HN 0.358 nan 8.290 nan 0.000 0.511 82 T N 0.708 115.250 114.554 -0.019 0.000 3.155 82 T HA 0.274 1.851 4.350 -4.621 0.000 0.264 82 T C 0.976 175.662 174.700 -0.022 0.000 1.160 82 T CA 1.893 63.981 62.100 -0.020 0.000 1.075 82 T CB -0.277 68.578 68.868 -0.021 0.000 0.921 82 T HN 1.086 nan 8.240 nan 0.000 0.533 83 R N -1.136 119.347 120.500 -0.027 0.000 2.774 83 R HA 0.364 1.931 4.340 -4.621 0.000 0.279 83 R C -1.139 175.137 176.300 -0.039 0.000 1.022 83 R CA -1.159 54.923 56.100 -0.031 0.000 0.855 83 R CB 0.645 30.925 30.300 -0.033 0.000 1.279 83 R HN -0.029 nan 8.270 nan 0.000 0.485 84 R N 1.609 122.084 120.500 -0.043 0.000 2.623 84 R HA 0.194 1.761 4.340 -4.621 0.000 0.271 84 R C -1.856 174.395 176.300 -0.081 0.000 1.043 84 R CA -0.804 55.261 56.100 -0.059 0.000 1.083 84 R CB 0.445 30.712 30.300 -0.056 0.000 0.974 84 R HN 0.464 nan 8.270 nan 0.000 0.436 85 P HA 0.072 nan 4.420 nan 0.000 0.281 85 P C -0.621 176.565 177.300 -0.191 0.000 1.249 85 P CA -0.505 62.508 63.100 -0.146 0.000 0.810 85 P CB 1.182 32.776 31.700 -0.176 0.000 1.008 86 V N -1.164 118.641 119.914 -0.180 0.000 2.775 86 V HA 0.576 1.924 4.120 -4.621 0.000 0.299 86 V C 0.817 176.711 176.094 -0.333 0.000 1.062 86 V CA 0.076 62.261 62.300 -0.192 0.000 1.063 86 V CB 0.251 31.998 31.823 -0.127 0.000 0.994 86 V HN 0.728 nan 8.190 nan 0.000 0.483 87 A N 2.650 125.278 122.820 -0.318 0.000 2.569 87 A HA 0.670 2.218 4.320 -4.621 0.000 0.284 87 A C 0.472 177.988 177.584 -0.113 0.000 0.948 87 A CA 0.385 52.131 52.037 -0.484 0.000 1.007 87 A CB -0.161 18.478 19.000 -0.603 0.000 1.232 87 A HN 1.681 nan 8.150 nan 0.000 0.530 88 S N -1.700 113.966 115.700 -0.056 0.000 2.556 88 S HA 0.511 2.208 4.470 -4.621 0.000 0.271 88 S C 0.591 175.189 174.600 -0.003 0.000 1.135 88 S CA 0.026 58.250 58.200 0.039 0.000 0.858 88 S CB 1.273 64.495 63.200 0.036 0.000 1.114 88 S HN 0.310 nan 8.310 nan 0.000 0.468 89 V N 1.868 121.792 119.914 0.016 0.000 2.295 89 V HA -0.104 1.243 4.120 -4.621 0.000 0.246 89 V C 2.352 178.422 176.094 -0.041 0.000 1.049 89 V CA 2.094 64.379 62.300 -0.024 0.000 1.024 89 V CB -0.914 30.900 31.823 -0.016 0.000 0.648 89 V HN 0.884 nan 8.190 nan 0.000 0.447 90 I N 0.840 121.385 120.570 -0.042 0.000 2.208 90 I HA -0.243 1.155 4.170 -4.621 0.000 0.245 90 I C 1.958 178.053 176.117 -0.037 0.000 1.097 90 I CA 1.801 63.075 61.300 -0.044 0.000 1.363 90 I CB -0.623 37.346 38.000 -0.051 0.000 1.051 90 I HN 0.303 nan 8.210 nan 0.000 0.413 91 D N 0.570 120.948 120.400 -0.037 0.000 2.144 91 D HA -0.076 1.792 4.640 -4.621 0.000 0.200 91 D C 2.235 178.512 176.300 -0.038 0.000 0.978 91 D CA 1.458 55.435 54.000 -0.038 0.000 0.833 91 D CB -0.270 40.502 40.800 -0.047 0.000 0.961 91 D HN 0.492 nan 8.370 nan 0.000 0.470 92 A N 0.560 123.353 122.820 -0.044 0.000 1.872 92 A HA -0.071 1.476 4.320 -4.621 0.000 0.214 92 A C 2.329 179.904 177.584 -0.016 0.000 1.187 92 A CA 0.590 52.605 52.037 -0.038 0.000 0.614 92 A CB -0.655 18.309 19.000 -0.060 0.000 0.826 92 A HN 0.156 nan 8.150 nan 0.000 0.442 93 I N 0.333 120.887 120.570 -0.028 0.000 2.113 93 I HA -0.323 1.074 4.170 -4.621 0.000 0.242 93 I C 1.651 177.771 176.117 0.004 0.000 1.064 93 I CA 1.857 63.149 61.300 -0.012 0.000 1.320 93 I CB -0.503 37.483 38.000 -0.023 0.000 1.028 93 I HN 0.286 nan 8.210 nan 0.000 0.406 94 D N 0.241 120.638 120.400 -0.006 0.000 2.312 94 D HA -0.094 1.773 4.640 -4.621 0.000 0.211 94 D C 1.946 178.249 176.300 0.004 0.000 0.964 94 D CA 0.850 54.849 54.000 -0.002 0.000 0.877 94 D CB 0.061 40.854 40.800 -0.011 0.000 0.924 94 D HN 0.230 nan 8.370 nan 0.000 0.515 95 L N 0.544 121.770 121.223 0.005 0.000 2.102 95 L HA -0.059 1.508 4.340 -4.621 0.000 0.202 95 L C 2.159 179.047 176.870 0.030 0.000 1.076 95 L CA 0.972 55.816 54.840 0.006 0.000 0.761 95 L CB -0.183 41.871 42.059 -0.009 0.000 0.921 95 L HN -0.015 nan 8.230 nan 0.000 0.444 96 V N -2.466 117.488 119.914 0.067 0.000 3.506 96 V HA 0.532 1.879 4.120 -4.621 0.000 0.263 96 V C 0.935 177.108 176.094 0.131 0.000 1.203 96 V CA 0.251 62.633 62.300 0.137 0.000 1.133 96 V CB -1.139 30.861 31.823 0.295 0.000 0.802 96 V HN 0.585 nan 8.190 nan 0.000 0.459 97 G N 0.064 108.912 108.800 0.080 0.000 2.719 97 G HA2 -0.121 1.067 3.960 -4.621 0.000 0.686 97 G HA3 -0.121 1.067 3.960 -4.621 0.000 0.686 97 G C -0.404 174.531 174.900 0.058 0.000 1.201 97 G CA -0.109 45.027 45.100 0.060 0.000 0.768 97 G HN 0.702 nan 8.290 nan 0.000 0.629 98 L N 2.275 123.519 121.223 0.034 0.000 2.141 98 L HA 0.150 1.717 4.340 -4.621 0.000 0.209 98 L C 0.347 177.233 176.870 0.027 0.000 1.094 98 L CA 2.723 57.577 54.840 0.024 0.000 0.763 98 L CB -0.879 41.186 42.059 0.010 0.000 0.908 98 L HN 0.471 nan 8.230 nan 0.000 0.437 99 P HA -0.121 nan 4.420 nan 0.000 0.216 99 P C 1.649 178.963 177.300 0.024 0.000 1.153 99 P CA 1.906 65.018 63.100 0.020 0.000 0.848 99 P CB -0.186 31.525 31.700 0.019 0.000 0.787 100 A N -0.424 122.431 122.820 0.058 0.000 1.892 100 A HA -0.199 1.349 4.320 -4.621 0.000 0.218 100 A C 2.330 179.965 177.584 0.084 0.000 1.188 100 A CA 2.265 54.342 52.037 0.068 0.000 0.631 100 A CB -1.776 17.347 19.000 0.204 0.000 0.822 100 A HN 0.068 nan 8.150 nan 0.000 0.447 101 V N -0.188 119.794 119.914 0.113 0.000 2.548 101 V HA -0.200 1.147 4.120 -4.621 0.000 0.249 101 V C 2.536 178.689 176.094 0.099 0.000 1.055 101 V CA 1.758 64.141 62.300 0.138 0.000 1.065 101 V CB -0.849 30.990 31.823 0.027 0.000 0.681 101 V HN 0.487 nan 8.190 nan 0.000 0.462 102 R N 0.025 120.548 120.500 0.039 0.000 2.113 102 R HA -0.218 1.349 4.340 -4.621 0.000 0.244 102 R C 2.402 178.697 176.300 -0.007 0.000 1.142 102 R CA 1.661 57.767 56.100 0.010 0.000 0.953 102 R CB -0.411 29.886 30.300 -0.006 0.000 0.860 102 R HN 0.521 nan 8.270 nan 0.000 0.438 103 Q N -0.306 119.464 119.800 -0.049 0.000 2.181 103 Q HA -0.137 1.430 4.340 -4.621 0.000 0.205 103 Q C 2.011 177.888 176.000 -0.205 0.000 0.980 103 Q CA 1.394 57.106 55.803 -0.151 0.000 0.862 103 Q CB -0.277 28.315 28.738 -0.243 0.000 0.905 103 Q HN 0.356 nan 8.270 nan 0.000 0.429 104 F N 0.684 120.528 119.950 -0.176 0.000 2.234 104 F HA -0.136 1.625 4.527 -4.610 0.000 0.299 104 F C 2.383 178.114 175.800 -0.116 0.000 1.087 104 F CA 0.990 58.886 58.000 -0.173 0.000 1.340 104 F CB -0.389 38.487 39.000 -0.206 0.000 1.031 104 F HN 0.063 nan 8.300 nan 0.000 0.500 105 A N 0.032 122.899 122.820 0.078 0.000 1.898 105 A HA -0.089 1.459 4.320 -4.621 0.000 0.216 105 A C 2.136 179.713 177.584 -0.012 0.000 1.181 105 A CA 1.124 53.174 52.037 0.021 0.000 0.620 105 A CB -1.010 17.995 19.000 0.008 0.000 0.819 105 A HN 0.372 nan 8.150 nan 0.000 0.442 106 L N 0.620 121.823 121.223 -0.034 0.000 2.362 106 L HA -0.113 1.454 4.340 -4.621 0.000 0.219 106 L C 2.289 179.128 176.870 -0.052 0.000 1.134 106 L CA 1.352 56.164 54.840 -0.046 0.000 0.807 106 L CB -0.258 41.767 42.059 -0.056 0.000 0.927 106 L HN 0.583 nan 8.230 nan 0.000 0.447 107 S N -1.745 113.918 115.700 -0.062 0.000 2.540 107 S HA 0.135 1.832 4.470 -4.621 0.000 0.218 107 S C 1.665 176.244 174.600 -0.035 0.000 0.977 107 S CA -0.353 57.811 58.200 -0.060 0.000 0.918 107 S CB -0.062 63.080 63.200 -0.095 0.000 0.806 107 S HN 0.280 nan 8.310 nan 0.000 0.496 108 L N 2.035 123.245 121.223 -0.022 0.000 2.089 108 L HA -0.207 1.360 4.340 -4.621 0.000 0.213 108 L C 2.738 179.599 176.870 -0.015 0.000 1.079 108 L CA 1.645 56.478 54.840 -0.012 0.000 0.758 108 L CB -1.106 40.945 42.059 -0.014 0.000 0.891 108 L HN 0.418 nan 8.230 nan 0.000 0.433 109 S N 0.495 116.183 115.700 -0.020 0.000 2.390 109 S HA -0.296 1.401 4.470 -4.621 0.000 0.234 109 S C 1.885 176.476 174.600 -0.015 0.000 1.063 109 S CA 1.759 59.948 58.200 -0.018 0.000 1.108 109 S CB -0.867 62.320 63.200 -0.021 0.000 0.975 109 S HN 0.360 nan 8.310 nan 0.000 0.442 110 L N 0.547 121.759 121.223 -0.018 0.000 2.051 110 L HA -0.124 1.443 4.340 -4.621 0.000 0.214 110 L C 0.366 177.232 176.870 -0.008 0.000 1.076 110 L CA 0.738 55.569 54.840 -0.015 0.000 0.758 110 L CB -0.925 41.121 42.059 -0.021 0.000 0.890 110 L HN 0.270 nan 8.230 nan 0.000 0.433 111 I N 1.088 121.656 120.570 -0.003 0.000 2.691 111 I HA -0.078 1.319 4.170 -4.621 0.000 0.288 111 I C 0.625 176.746 176.117 0.006 0.000 1.143 111 I CA 0.457 61.761 61.300 0.007 0.000 1.364 111 I CB -0.775 37.238 38.000 0.022 0.000 1.435 111 I HN 0.029 nan 8.210 nan 0.000 0.551 117 G N -0.551 107.804 108.800 -0.741 0.000 2.673 117 G HA2 0.309 1.497 3.960 -4.621 0.000 0.292 117 G HA3 0.309 1.497 3.960 -4.621 0.000 0.292 117 G C 0.019 174.835 174.900 -0.140 0.000 1.450 117 G CA -0.740 44.064 45.100 -0.494 0.000 0.837 117 G HN -0.017 nan 8.290 nan 0.000 0.505 118 R N -0.510 120.008 120.500 0.031 0.000 2.189 118 R HA -0.033 1.535 4.340 -4.621 0.000 0.218 118 R C 1.126 177.531 176.300 0.175 0.000 1.074 118 R CA 0.308 56.461 56.100 0.088 0.000 0.991 118 R CB -0.173 30.164 30.300 0.063 0.000 0.883 118 R HN 0.412 nan 8.270 nan 0.000 0.457 119 C N 2.830 122.293 119.300 0.273 0.000 2.698 119 C HA 0.020 1.707 4.460 -4.621 0.000 0.394 119 C C 1.608 176.786 174.990 0.314 0.000 1.358 119 C CA -0.237 58.947 59.018 0.277 0.000 1.428 119 C CB -0.986 26.893 27.740 0.232 0.000 2.259 119 C HN 0.481 nan 8.230 nan 0.000 0.614 120 E N 3.147 123.468 120.200 0.202 0.000 2.118 120 E HA -0.187 1.390 4.350 -4.621 0.000 0.195 120 E C 2.118 178.802 176.600 0.140 0.000 0.992 120 E CA 1.567 58.065 56.400 0.162 0.000 0.804 120 E CB 0.026 29.790 29.700 0.106 0.000 0.741 120 E HN 0.925 nan 8.360 nan 0.000 0.458 121 A N 0.561 123.448 122.820 0.111 0.000 2.178 121 A HA 0.009 1.556 4.320 -4.621 0.000 0.211 121 A C 0.570 178.171 177.584 0.028 0.000 1.157 121 A CA -0.209 51.855 52.037 0.045 0.000 0.780 121 A CB -0.104 18.896 19.000 -0.001 0.000 0.828 121 A HN 0.163 nan 8.150 nan 0.000 0.476 122 F N 1.490 121.373 119.950 -0.112 0.000 2.445 122 F HA 0.286 2.038 4.527 -4.625 0.000 0.359 122 F C 0.129 175.783 175.800 -0.243 0.000 1.101 122 F CA -1.426 56.399 58.000 -0.292 0.000 1.177 122 F CB 0.597 39.266 39.000 -0.551 0.000 1.110 122 F HN 0.054 nan 8.300 nan 0.000 0.522 123 D N 5.946 125.937 120.400 -0.682 0.000 2.508 123 D HA -0.023 1.844 4.640 -4.621 0.000 0.224 123 D C 0.792 176.745 176.300 -0.579 0.000 1.171 123 D CA 0.237 53.976 54.000 -0.434 0.000 1.006 123 D CB -0.115 40.494 40.800 -0.319 0.000 1.073 123 D HN 0.566 nan 8.370 nan 0.000 0.513 124 Y N 1.870 121.978 120.300 -0.320 0.000 2.165 124 Y HA -0.237 1.539 4.550 -4.624 0.000 0.286 124 Y C 2.479 178.268 175.900 -0.186 0.000 1.155 124 Y CA 1.585 59.474 58.100 -0.351 0.000 1.164 124 Y CB -0.291 38.024 38.460 -0.242 0.000 0.978 124 Y HN 0.498 nan 8.280 nan 0.000 0.513 125 A N -0.035 122.909 122.820 0.207 0.000 1.902 125 A HA -0.130 1.417 4.320 -4.621 0.000 0.217 125 A C 2.439 180.106 177.584 0.138 0.000 1.181 125 A CA 1.760 53.967 52.037 0.283 0.000 0.623 125 A CB -1.267 17.862 19.000 0.215 0.000 0.818 125 A HN 0.414 nan 8.150 nan 0.000 0.443 126 A N -1.247 121.573 122.820 -0.000 0.000 1.877 126 A HA -0.140 1.408 4.320 -4.621 0.000 0.216 126 A C 2.153 179.695 177.584 -0.070 0.000 1.186 126 A CA 1.751 53.758 52.037 -0.050 0.000 0.620 126 A CB -0.915 18.017 19.000 -0.115 0.000 0.822 126 A HN 0.803 nan 8.150 nan 0.000 0.443 127 Y N -0.859 119.265 120.300 -0.293 0.000 2.165 127 Y HA -0.253 1.531 4.550 -4.611 0.000 0.286 127 Y C 2.216 178.068 175.900 -0.080 0.000 1.155 127 Y CA 1.842 59.768 58.100 -0.290 0.000 1.164 127 Y CB -0.347 37.813 38.460 -0.500 0.000 0.978 127 Y HN 0.450 nan 8.280 nan 0.000 0.513 128 W N 1.074 122.320 121.300 -0.090 0.000 2.381 128 W HA -0.158 1.726 4.660 -4.627 0.000 0.301 128 W C 2.379 178.806 176.519 -0.152 0.000 1.205 128 W CA 1.540 58.795 57.345 -0.148 0.000 1.285 128 W CB -0.977 28.524 29.460 0.068 0.000 1.133 128 W HN 0.317 nan 8.180 nan 0.000 0.521 129 Q N 0.250 120.117 119.800 0.113 0.000 2.020 129 Q HA -0.226 1.341 4.340 -4.621 0.000 0.202 129 Q C 2.110 178.095 176.000 -0.026 0.000 0.982 129 Q CA 1.727 57.557 55.803 0.046 0.000 0.838 129 Q CB -0.554 28.213 28.738 0.048 0.000 0.899 129 Q HN 0.013 nan 8.270 nan 0.000 0.423 130 K N 0.868 121.227 120.400 -0.069 0.000 2.063 130 K HA -0.125 1.423 4.320 -4.621 0.000 0.208 130 K C 2.132 178.651 176.600 -0.135 0.000 1.048 130 K CA 1.762 57.995 56.287 -0.090 0.000 0.928 130 K CB -0.240 32.205 32.500 -0.092 0.000 0.713 130 K HN 0.000 nan 8.250 nan 0.000 0.442 131 S N 0.553 116.113 115.700 -0.233 0.000 2.356 131 S HA -0.098 1.599 4.470 -4.621 0.000 0.223 131 S C 1.707 176.202 174.600 -0.175 0.000 1.032 131 S CA 1.242 59.286 58.200 -0.259 0.000 1.005 131 S CB -0.362 62.569 63.200 -0.448 0.000 0.867 131 S HN 0.321 nan 8.310 nan 0.000 0.449 132 L N 1.087 122.245 121.223 -0.108 0.000 2.017 132 L HA -0.147 1.421 4.340 -4.621 0.000 0.208 132 L C 2.626 179.454 176.870 -0.071 0.000 1.073 132 L CA 1.578 56.375 54.840 -0.072 0.000 0.745 132 L CB -0.769 41.300 42.059 0.016 0.000 0.894 132 L HN 0.371 nan 8.230 nan 0.000 0.432 133 A N -0.231 122.562 122.820 -0.044 0.000 1.933 133 A HA -0.271 1.276 4.320 -4.621 0.000 0.218 133 A C 2.368 179.921 177.584 -0.052 0.000 1.175 133 A CA 1.764 53.787 52.037 -0.024 0.000 0.628 133 A CB -0.595 18.400 19.000 -0.009 0.000 0.814 133 A HN 0.447 nan 8.150 nan 0.000 0.444 134 R N -0.503 119.941 120.500 -0.093 0.000 2.092 134 R HA -0.064 1.503 4.340 -4.621 0.000 0.231 134 R C 2.277 178.490 176.300 -0.144 0.000 1.119 134 R CA 1.300 57.335 56.100 -0.109 0.000 0.970 134 R CB -0.343 29.883 30.300 -0.124 0.000 0.864 134 R HN 0.452 nan 8.270 nan 0.000 0.440 135 A N 0.209 122.880 122.820 -0.249 0.000 1.873 135 A HA -0.081 1.466 4.320 -4.621 0.000 0.215 135 A C 2.231 179.677 177.584 -0.229 0.000 1.186 135 A CA 1.415 53.173 52.037 -0.465 0.000 0.616 135 A CB -0.535 17.819 19.000 -1.077 0.000 0.823 135 A HN 0.202 nan 8.150 nan 0.000 0.442 136 V N 0.064 119.949 119.914 -0.048 0.000 2.255 136 V HA -0.281 1.066 4.120 -4.621 0.000 0.247 136 V C 3.087 179.244 176.094 0.104 0.000 1.051 136 V CA 2.048 64.446 62.300 0.162 0.000 1.018 136 V CB -1.403 30.504 31.823 0.139 0.000 0.641 136 V HN 0.626 nan 8.190 nan 0.000 0.445 137 A N -0.140 122.704 122.820 0.040 0.000 1.873 137 A HA -0.266 1.282 4.320 -4.621 0.000 0.218 137 A C 2.189 179.799 177.584 0.043 0.000 1.193 137 A CA 2.438 54.494 52.037 0.033 0.000 0.629 137 A CB -0.770 18.231 19.000 0.003 0.000 0.826 137 A HN 0.451 nan 8.150 nan 0.000 0.447 138 L N -0.260 120.979 121.223 0.026 0.000 2.131 138 L HA -0.173 1.394 4.340 -4.621 0.000 0.210 138 L C 2.535 179.481 176.870 0.126 0.000 1.092 138 L CA 2.502 57.376 54.840 0.057 0.000 0.759 138 L CB -0.658 41.414 42.059 0.022 0.000 0.903 138 L HN 0.655 nan 8.230 nan 0.000 0.435 139 Q N -1.345 118.550 119.800 0.158 0.000 2.046 139 Q HA -0.186 1.381 4.340 -4.621 0.000 0.200 139 Q C 2.164 178.242 176.000 0.129 0.000 0.975 139 Q CA 2.022 57.944 55.803 0.198 0.000 0.836 139 Q CB -0.040 28.885 28.738 0.312 0.000 0.896 139 Q HN 0.549 nan 8.270 nan 0.000 0.428 140 S N 0.660 116.426 115.700 0.109 0.000 2.359 140 S HA -0.153 1.544 4.470 -4.621 0.000 0.224 140 S C 1.868 176.506 174.600 0.064 0.000 1.035 140 S CA 1.391 59.636 58.200 0.076 0.000 1.018 140 S CB -0.295 62.944 63.200 0.065 0.000 0.876 140 S HN 0.390 nan 8.310 nan 0.000 0.448 141 I N 1.567 122.177 120.570 0.067 0.000 2.226 141 I HA -0.187 1.211 4.170 -4.621 0.000 0.245 141 I C 2.769 178.923 176.117 0.062 0.000 1.100 141 I CA 1.650 62.986 61.300 0.060 0.000 1.374 141 I CB -0.815 37.219 38.000 0.057 0.000 1.057 141 I HN 0.443 nan 8.210 nan 0.000 0.413 142 T N -1.355 113.245 114.554 0.077 0.000 3.067 142 T HA 0.135 1.713 4.350 -4.621 0.000 0.261 142 T C 1.904 176.621 174.700 0.027 0.000 1.110 142 T CA 0.597 62.726 62.100 0.048 0.000 1.113 142 T CB -0.134 68.753 68.868 0.031 0.000 0.917 142 T HN 0.296 nan 8.240 nan 0.000 0.499 143 A N 2.249 125.094 122.820 0.041 0.000 2.070 143 A HA -0.053 1.494 4.320 -4.621 0.000 0.220 143 A C 1.884 179.482 177.584 0.023 0.000 1.159 143 A CA 1.106 53.162 52.037 0.032 0.000 0.656 143 A CB -0.470 18.554 19.000 0.039 0.000 0.800 143 A HN 0.813 nan 8.150 nan 0.000 0.453 144 Q N -1.653 118.162 119.800 0.025 0.000 2.773 144 Q HA 0.673 2.240 4.340 -4.621 0.000 0.373 144 Q C -0.440 175.571 176.000 0.019 0.000 0.940 144 Q CA 0.142 55.956 55.803 0.020 0.000 1.015 144 Q CB -0.038 28.713 28.738 0.021 0.000 1.349 144 Q HN 0.783 nan 8.270 nan 0.000 0.413 149 A N 4.591 127.392 122.820 -0.031 0.000 2.515 149 A HA 0.510 2.057 4.320 -4.621 0.000 0.263 149 A C -1.422 176.199 177.584 0.062 0.000 1.096 149 A CA -0.503 51.553 52.037 0.032 0.000 0.769 149 A CB 0.009 19.052 19.000 0.071 0.000 1.040 149 A HN 0.705 nan 8.150 nan 0.000 0.505 150 P HA -0.188 nan 4.420 nan 0.000 0.216 150 P C 1.264 178.663 177.300 0.165 0.000 1.153 150 P CA 1.569 64.728 63.100 0.099 0.000 0.858 150 P CB 0.144 31.885 31.700 0.068 0.000 0.789 151 K N -0.423 120.050 120.400 0.123 0.000 2.147 151 K HA -0.155 1.393 4.320 -4.621 0.000 0.205 151 K C 1.988 178.739 176.600 0.253 0.000 1.049 151 K CA 1.309 57.670 56.287 0.124 0.000 0.936 151 K CB -0.204 32.321 32.500 0.042 0.000 0.722 151 K HN 0.302 nan 8.250 nan 0.000 0.446 152 E N -0.132 120.231 120.200 0.272 0.000 2.170 152 E HA -0.050 1.527 4.350 -4.621 0.000 0.191 152 E C 1.916 178.884 176.600 0.613 0.000 0.981 152 E CA 0.618 57.273 56.400 0.424 0.000 0.830 152 E CB 0.108 30.060 29.700 0.420 0.000 0.775 152 E HN 0.275 nan 8.360 nan 0.000 0.470 153 A N 1.171 124.233 122.820 0.402 0.000 1.968 153 A HA -0.129 1.419 4.320 -4.621 0.000 0.217 153 A C 1.903 179.698 177.584 0.352 0.000 1.169 153 A CA 0.566 52.819 52.037 0.359 0.000 0.638 153 A CB -0.652 18.480 19.000 0.220 0.000 0.812 153 A HN 0.305 nan 8.150 nan 0.000 0.446 154 F N 1.797 121.869 119.950 0.203 0.000 2.063 154 F HA -0.259 4.300 4.527 0.053 0.000 0.298 154 F C 2.424 178.341 175.800 0.195 0.000 1.109 154 F CA 2.591 60.687 58.000 0.159 0.000 1.212 154 F CB -0.699 38.374 39.000 0.122 0.000 0.973 154 F HN 0.232 nan 8.300 nan 0.000 0.480 155 T N 1.452 116.301 114.554 0.492 0.000 2.708 155 T HA -0.225 1.352 4.350 -4.621 0.000 0.266 155 T C 1.849 176.731 174.700 0.303 0.000 1.037 155 T CA 1.536 63.910 62.100 0.456 0.000 1.146 155 T CB -0.794 68.469 68.868 0.657 0.000 0.865 155 T HN 0.330 nan 8.240 nan 0.000 0.435 156 L N 1.613 123.068 121.223 0.387 0.000 2.012 156 L HA 0.008 1.576 4.340 -4.621 0.000 0.210 156 L C 2.560 179.414 176.870 -0.026 0.000 1.073 156 L CA 2.247 57.160 54.840 0.122 0.000 0.748 156 L CB -1.209 41.019 42.059 0.283 0.000 0.891 156 L HN 0.290 nan 8.230 nan 0.000 0.431 157 G N -0.264 108.514 108.800 -0.037 0.000 2.491 157 G HA2 -0.347 0.841 3.960 -4.621 0.000 0.218 157 G HA3 -0.347 0.841 3.960 -4.621 0.000 0.218 157 G C 1.605 176.405 174.900 -0.167 0.000 1.180 157 G CA 1.105 46.123 45.100 -0.136 0.000 0.774 157 G HN 0.449 nan 8.290 nan 0.000 0.562 158 L N -0.331 120.752 121.223 -0.233 0.000 2.043 158 L HA -0.022 1.545 4.340 -4.621 0.000 0.212 158 L C 2.135 178.979 176.870 -0.044 0.000 1.075 158 L CA 1.515 56.240 54.840 -0.191 0.000 0.752 158 L CB -0.213 41.719 42.059 -0.211 0.000 0.891 158 L HN 0.135 nan 8.230 nan 0.000 0.432 159 L N -0.518 120.708 121.223 0.006 0.000 2.592 159 L HA 0.261 1.828 4.340 -4.621 0.000 0.227 159 L C 2.316 179.200 176.870 0.022 0.000 1.127 159 L CA 0.969 55.858 54.840 0.081 0.000 0.884 159 L CB -1.484 40.643 42.059 0.113 0.000 1.065 159 L HN 0.307 nan 8.230 nan 0.000 0.457 160 A N 0.263 123.062 122.820 -0.034 0.000 2.178 160 A HA -0.130 1.417 4.320 -4.621 0.000 0.218 160 A C 1.127 178.708 177.584 -0.004 0.000 1.157 160 A CA 1.690 53.691 52.037 -0.059 0.000 0.689 160 A CB -0.413 18.526 19.000 -0.102 0.000 0.787 160 A HN 0.527 nan 8.150 nan 0.000 0.465 161 D N -2.111 118.328 120.400 0.065 0.000 2.692 161 D HA 0.081 1.948 4.640 -4.621 0.000 0.290 161 D C 0.691 177.090 176.300 0.165 0.000 1.455 161 D CA 0.050 54.118 54.000 0.114 0.000 0.796 161 D CB -0.721 40.144 40.800 0.107 0.000 1.131 161 D HN -0.002 nan 8.370 nan 0.000 0.467 162 V N 1.021 121.034 119.914 0.165 0.000 2.688 162 V HA -0.097 1.250 4.120 -4.621 0.000 0.256 162 V C 2.213 178.315 176.094 0.014 0.000 1.084 162 V CA 2.414 64.826 62.300 0.186 0.000 1.103 162 V CB -0.560 31.424 31.823 0.269 0.000 0.688 162 V HN 0.460 nan 8.190 nan 0.000 0.480 163 G N -0.023 108.769 108.800 -0.014 0.000 2.485 163 G HA2 -0.276 0.912 3.960 -4.621 0.000 0.221 163 G HA3 -0.276 0.912 3.960 -4.621 0.000 0.221 163 G C 1.603 176.418 174.900 -0.142 0.000 1.115 163 G CA 0.914 45.976 45.100 -0.062 0.000 0.751 163 G HN 0.562 nan 8.290 nan 0.000 0.567 164 R N -0.395 120.011 120.500 -0.158 0.000 2.075 164 R HA 0.158 1.725 4.340 -4.621 0.000 0.232 164 R C 2.442 178.349 176.300 -0.654 0.000 1.126 164 R CA 0.694 56.623 56.100 -0.285 0.000 0.963 164 R CB -0.598 29.614 30.300 -0.147 0.000 0.858 164 R HN 0.268 nan 8.270 nan 0.000 0.435 165 L N 0.723 121.535 121.223 -0.684 0.000 2.083 165 L HA -0.145 1.423 4.340 -4.621 0.000 0.209 165 L C 2.383 178.940 176.870 -0.521 0.000 1.083 165 L CA 1.547 55.921 54.840 -0.777 0.000 0.752 165 L CB -0.532 41.243 42.059 -0.473 0.000 0.899 165 L HN 0.274 nan 8.230 nan 0.000 0.433 166 A N -0.139 122.460 122.820 -0.369 0.000 1.898 166 A HA -0.178 1.369 4.320 -4.621 0.000 0.216 166 A C 2.167 179.472 177.584 -0.465 0.000 1.181 166 A CA 1.163 53.013 52.037 -0.312 0.000 0.620 166 A CB -0.551 18.326 19.000 -0.206 0.000 0.819 166 A HN 0.432 nan 8.150 nan 0.000 0.442 167 L N -0.698 120.161 121.223 -0.607 0.000 2.017 167 L HA -0.212 1.355 4.340 -4.621 0.000 0.208 167 L C 3.087 179.514 176.870 -0.738 0.000 1.073 167 L CA 1.184 55.521 54.840 -0.838 0.000 0.745 167 L CB -0.598 40.599 42.059 -1.438 0.000 0.894 167 L HN 0.432 nan 8.230 nan 0.000 0.432 168 A N -0.902 121.486 122.820 -0.721 0.000 2.024 168 A HA -0.185 1.362 4.320 -4.621 0.000 0.220 168 A C 2.306 179.752 177.584 -0.230 0.000 1.164 168 A CA 2.324 54.130 52.037 -0.386 0.000 0.643 168 A CB -0.662 17.810 19.000 -0.880 0.000 0.806 168 A HN 0.424 nan 8.150 nan 0.000 0.451 169 T N -0.805 113.568 114.554 -0.302 0.000 2.983 169 T HA 0.248 1.825 4.350 -4.621 0.000 0.250 169 T C 2.285 176.820 174.700 -0.275 0.000 1.037 169 T CA 0.950 62.932 62.100 -0.196 0.000 1.142 169 T CB -0.224 68.548 68.868 -0.161 0.000 0.876 169 T HN 0.528 nan 8.240 nan 0.000 0.455 170 A N 0.656 123.190 122.820 -0.477 0.000 1.898 170 A HA -0.000 1.547 4.320 -4.621 0.000 0.216 170 A C 0.634 177.747 177.584 -0.786 0.000 1.181 170 A CA 0.673 52.230 52.037 -0.800 0.000 0.620 170 A CB -0.174 18.014 19.000 -1.354 0.000 0.819 170 A HN 0.614 nan 8.150 nan 0.000 0.442 171 W N -0.504 120.692 121.300 -0.175 0.000 2.291 171 W HA 0.309 2.197 4.660 -4.621 0.000 0.288 171 W C -2.484 174.047 176.519 0.021 0.000 0.976 171 W CA -1.980 55.333 57.345 -0.054 0.000 1.744 171 W CB 0.256 29.706 29.460 -0.015 0.000 1.815 171 W HN 0.258 nan 8.180 nan 0.000 0.396 172 P HA -0.198 nan 4.420 nan 0.000 0.214 172 P C 1.156 178.595 177.300 0.232 0.000 1.162 172 P CA 2.181 65.392 63.100 0.185 0.000 0.879 172 P CB 0.522 32.301 31.700 0.131 0.000 0.786 173 E N -0.034 120.294 120.200 0.214 0.000 2.072 173 E HA -0.184 1.393 4.350 -4.621 0.000 0.191 173 E C 2.047 178.773 176.600 0.210 0.000 0.985 173 E CA 1.133 57.642 56.400 0.180 0.000 0.801 173 E CB -0.330 29.456 29.700 0.144 0.000 0.750 173 E HN 0.315 nan 8.360 nan 0.000 0.452 174 E N 0.181 120.556 120.200 0.292 0.000 2.077 174 E HA -0.191 1.387 4.350 -4.621 0.000 0.193 174 E C 1.731 178.608 176.600 0.461 0.000 0.989 174 E CA 0.877 57.467 56.400 0.317 0.000 0.800 174 E CB -0.274 29.656 29.700 0.384 0.000 0.746 174 E HN 0.251 nan 8.360 nan 0.000 0.452 175 Y N 1.044 121.568 120.300 0.374 0.000 2.242 175 Y HA -0.108 1.668 4.550 -4.623 0.000 0.291 175 Y C 2.361 178.365 175.900 0.174 0.000 1.137 175 Y CA 0.912 59.187 58.100 0.293 0.000 1.181 175 Y CB -0.422 38.100 38.460 0.103 0.000 0.989 175 Y HN -0.053 nan 8.280 nan 0.000 0.527 176 S N 0.133 115.936 115.700 0.172 0.000 2.359 176 S HA -0.252 1.445 4.470 -4.621 0.000 0.223 176 S C 1.858 176.474 174.600 0.026 0.000 1.039 176 S CA 1.719 59.954 58.200 0.058 0.000 1.042 176 S CB -0.299 62.956 63.200 0.093 0.000 0.915 176 S HN 0.563 nan 8.310 nan 0.000 0.439 177 E N 0.063 120.303 120.200 0.068 0.000 2.086 177 E HA -0.235 1.342 4.350 -4.621 0.000 0.205 177 E C 2.365 178.970 176.600 0.009 0.000 1.027 177 E CA 1.717 58.138 56.400 0.035 0.000 0.830 177 E CB -0.421 29.301 29.700 0.037 0.000 0.751 177 E HN 0.543 nan 8.360 nan 0.000 0.456 178 C N 0.698 120.018 119.300 0.033 0.000 2.413 178 C HA -0.141 1.546 4.460 -4.621 0.000 0.277 178 C C 2.681 177.628 174.990 -0.073 0.000 1.228 178 C CA 0.467 59.489 59.018 0.008 0.000 1.731 178 C CB -1.096 26.723 27.740 0.132 0.000 2.042 178 C HN 0.391 nan 8.230 nan 0.000 0.468 179 L N 0.388 121.497 121.223 -0.191 0.000 2.079 179 L HA -0.178 1.389 4.340 -4.621 0.000 0.210 179 L C 2.931 179.743 176.870 -0.096 0.000 1.081 179 L CA 1.493 56.212 54.840 -0.200 0.000 0.752 179 L CB -0.616 41.275 42.059 -0.280 0.000 0.896 179 L HN 0.401 nan 8.230 nan 0.000 0.433 180 R N -0.107 120.355 120.500 -0.064 0.000 2.148 180 R HA -0.104 1.464 4.340 -4.621 0.000 0.223 180 R C 2.072 178.355 176.300 -0.028 0.000 1.088 180 R CA 0.950 57.029 56.100 -0.035 0.000 0.985 180 R CB -0.055 30.235 30.300 -0.016 0.000 0.880 180 R HN 0.461 nan 8.270 nan 0.000 0.451 181 K N 0.377 120.760 120.400 -0.027 0.000 2.057 181 K HA 0.156 1.703 4.320 -4.621 0.000 0.209 181 K C 1.093 177.681 176.600 -0.019 0.000 1.028 181 K CA 0.684 56.959 56.287 -0.020 0.000 0.950 181 K CB -0.000 32.489 32.500 -0.018 0.000 0.784 181 K HN 0.003 nan 8.250 nan 0.000 0.448 182 A N 2.003 124.813 122.820 -0.018 0.000 2.239 182 A HA 0.391 1.938 4.320 -4.621 0.000 0.303 182 A C -1.062 176.517 177.584 -0.008 0.000 1.114 182 A CA -0.296 51.737 52.037 -0.007 0.000 0.871 182 A CB 0.389 19.392 19.000 0.006 0.000 1.201 182 A HN 0.503 nan 8.150 nan 0.000 0.506 183 D N -3.501 116.904 120.400 0.008 0.000 2.685 183 D HA 0.493 2.360 4.640 -4.621 0.000 0.236 183 D C 0.230 176.551 176.300 0.034 0.000 1.233 183 D CA 0.137 54.145 54.000 0.014 0.000 0.760 183 D CB 0.370 41.169 40.800 -0.002 0.000 1.410 183 D HN 1.677 nan 8.370 nan 0.000 0.439 184 G N 1.544 110.378 108.800 0.057 0.000 2.591 184 G HA2 -0.422 0.766 3.960 -4.621 0.000 0.298 184 G HA3 -0.422 0.766 3.960 -4.621 0.000 0.298 184 G C 0.985 175.925 174.900 0.066 0.000 1.195 184 G CA 0.914 46.053 45.100 0.066 0.000 0.989 184 G HN 0.872 nan 8.290 nan 0.000 0.551 185 E N 1.121 121.344 120.200 0.038 0.000 2.153 185 E HA 0.179 1.756 4.350 -4.621 0.000 0.194 185 E C 2.833 179.444 176.600 0.018 0.000 0.988 185 E CA 2.629 59.042 56.400 0.022 0.000 0.811 185 E CB -0.854 28.853 29.700 0.011 0.000 0.746 185 E HN 1.198 nan 8.360 nan 0.000 0.466 186 A N 0.544 123.375 122.820 0.019 0.000 1.902 186 A HA -0.119 1.428 4.320 -4.621 0.000 0.217 186 A C 2.162 179.763 177.584 0.028 0.000 1.181 186 A CA 1.460 53.506 52.037 0.015 0.000 0.623 186 A CB -0.808 18.197 19.000 0.009 0.000 0.818 186 A HN 0.387 nan 8.150 nan 0.000 0.443 187 L N 0.220 121.473 121.223 0.051 0.000 1.989 187 L HA -0.157 1.410 4.340 -4.621 0.000 0.211 187 L C 2.255 179.189 176.870 0.106 0.000 1.071 187 L CA 1.867 56.762 54.840 0.091 0.000 0.749 187 L CB -0.586 41.552 42.059 0.132 0.000 0.890 187 L HN 0.451 nan 8.230 nan 0.000 0.431 188 I N -0.480 120.126 120.570 0.061 0.000 2.194 188 I HA -0.359 1.038 4.170 -4.621 0.000 0.246 188 I C 2.528 178.649 176.117 0.006 0.000 1.093 188 I CA 1.393 62.686 61.300 -0.012 0.000 1.355 188 I CB -0.593 37.361 38.000 -0.077 0.000 1.046 188 I HN 0.416 nan 8.210 nan 0.000 0.413 189 A N 0.377 123.200 122.820 0.005 0.000 1.898 189 A HA -0.192 1.356 4.320 -4.621 0.000 0.216 189 A C 2.199 179.780 177.584 -0.005 0.000 1.181 189 A CA 1.267 53.301 52.037 -0.005 0.000 0.620 189 A CB -0.690 18.304 19.000 -0.010 0.000 0.819 189 A HN 0.381 nan 8.150 nan 0.000 0.442 190 L N 0.271 121.501 121.223 0.011 0.000 2.093 190 L HA -0.109 1.458 4.340 -4.621 0.000 0.208 190 L C 2.030 178.905 176.870 0.009 0.000 1.085 190 L CA 2.284 57.123 54.840 -0.002 0.000 0.755 190 L CB -0.865 41.201 42.059 0.012 0.000 0.904 190 L HN 0.525 nan 8.230 nan 0.000 0.435 191 E N -0.645 119.628 120.200 0.121 0.000 2.051 191 E HA -0.227 1.350 4.350 -4.621 0.000 0.192 191 E C 2.281 178.958 176.600 0.128 0.000 0.991 191 E CA 1.341 57.900 56.400 0.265 0.000 0.799 191 E CB -0.137 29.771 29.700 0.347 0.000 0.748 191 E HN 0.460 nan 8.360 nan 0.000 0.449 192 R N 0.680 121.210 120.500 0.051 0.000 2.091 192 R HA -0.192 1.375 4.340 -4.621 0.000 0.238 192 R C 2.420 178.686 176.300 -0.057 0.000 1.136 192 R CA 1.558 57.661 56.100 0.004 0.000 0.959 192 R CB -0.209 30.083 30.300 -0.012 0.000 0.856 192 R HN 0.250 nan 8.270 nan 0.000 0.437 193 E N 0.364 120.512 120.200 -0.087 0.000 2.106 193 E HA -0.221 1.356 4.350 -4.621 0.000 0.192 193 E C 1.992 178.449 176.600 -0.238 0.000 0.984 193 E CA 1.039 57.361 56.400 -0.131 0.000 0.806 193 E CB 0.146 29.779 29.700 -0.111 0.000 0.750 193 E HN -0.002 nan 8.360 nan 0.000 0.458 194 R N -0.942 119.325 120.500 -0.388 0.000 2.173 194 R HA 0.044 1.611 4.340 -4.621 0.000 0.208 194 R C 0.722 176.411 176.300 -1.018 0.000 1.035 194 R CA 1.007 56.648 56.100 -0.765 0.000 1.004 194 R CB 0.096 29.775 30.300 -1.035 0.000 0.917 194 R HN 0.185 nan 8.270 nan 0.000 0.462 195 F N -1.178 118.632 119.950 -0.233 0.000 2.798 195 F HA 0.465 2.221 4.527 -4.619 0.000 0.328 195 F C 0.750 176.435 175.800 -0.191 0.000 1.098 195 F CA -0.194 57.595 58.000 -0.351 0.000 1.172 195 F CB 0.364 39.148 39.000 -0.359 0.000 1.072 195 F HN 0.026 nan 8.300 nan 0.000 0.555 196 A N 0.752 123.562 122.820 -0.016 0.000 2.826 196 A HA -0.169 1.378 4.320 -4.621 0.000 0.274 196 A C 0.624 178.234 177.584 0.043 0.000 1.443 196 A CA 1.633 53.671 52.037 0.001 0.000 0.833 196 A CB -2.027 16.968 19.000 -0.008 0.000 1.023 196 A HN 0.501 nan 8.150 nan 0.000 0.600 197 T N -1.922 112.679 114.554 0.079 0.000 2.718 197 T HA 0.549 2.127 4.350 -4.621 0.000 0.306 197 T C -1.316 173.426 174.700 0.069 0.000 1.485 197 T CA 0.437 62.574 62.100 0.061 0.000 0.997 197 T CB 1.173 70.081 68.868 0.066 0.000 1.504 197 T HN 1.017 nan 8.240 nan 0.000 0.497 198 D N -1.132 119.273 120.400 0.008 0.000 2.533 198 D HA 0.465 2.332 4.640 -4.621 0.000 0.247 198 D C 0.862 177.123 176.300 -0.065 0.000 1.056 198 D CA -0.566 53.412 54.000 -0.037 0.000 1.054 198 D CB 0.539 41.258 40.800 -0.134 0.000 1.400 198 D HN 0.758 nan 8.370 nan 0.000 0.533 199 H N -1.787 117.293 119.070 0.017 0.000 2.462 199 H HA 0.067 1.850 4.556 -4.621 0.000 0.292 199 H C 0.534 175.845 175.328 -0.028 0.000 1.049 199 H CA 1.098 57.130 56.048 -0.026 0.000 1.334 199 H CB -0.272 29.496 29.762 0.009 0.000 1.404 199 H HN 0.262 nan 8.280 nan 0.000 0.544 200 D N 0.733 121.049 120.400 -0.139 0.000 2.097 200 D HA -0.169 1.698 4.640 -4.621 0.000 0.197 200 D C 2.163 178.433 176.300 -0.049 0.000 0.984 200 D CA 1.583 55.560 54.000 -0.039 0.000 0.826 200 D CB -0.202 40.535 40.800 -0.105 0.000 0.973 200 D HN 0.763 nan 8.370 nan 0.000 0.460 201 E N 0.561 120.718 120.200 -0.071 0.000 2.072 201 E HA -0.120 1.457 4.350 -4.621 0.000 0.190 201 E C 2.338 178.899 176.600 -0.065 0.000 0.982 201 E CA 0.342 56.706 56.400 -0.059 0.000 0.803 201 E CB -0.228 29.443 29.700 -0.050 0.000 0.755 201 E HN 0.178 nan 8.360 nan 0.000 0.453 202 L N 0.920 122.107 121.223 -0.060 0.000 1.990 202 L HA -0.217 1.350 4.340 -4.621 0.000 0.213 202 L C 2.590 179.382 176.870 -0.130 0.000 1.072 202 L CA 2.055 56.843 54.840 -0.086 0.000 0.755 202 L CB -0.620 41.392 42.059 -0.078 0.000 0.889 202 L HN 0.322 nan 8.230 nan 0.000 0.432 203 T N -0.477 114.023 114.554 -0.090 0.000 2.653 203 T HA -0.206 1.371 4.350 -4.621 0.000 0.268 203 T C 1.171 175.762 174.700 -0.182 0.000 1.035 203 T CA 0.988 63.016 62.100 -0.121 0.000 1.154 203 T CB -0.226 68.615 68.868 -0.044 0.000 0.862 203 T HN 0.309 nan 8.240 nan 0.000 0.441 207 L N 0.105 120.934 121.223 -0.657 0.000 2.127 207 L HA -0.197 1.370 4.340 -4.621 0.000 0.211 207 L C 2.009 178.871 176.870 -0.014 0.000 1.089 207 L CA 1.991 56.685 54.840 -0.244 0.000 0.757 207 L CB -0.673 41.260 42.059 -0.211 0.000 0.899 207 L HN 0.352 nan 8.230 nan 0.000 0.434 208 T N -1.531 112.962 114.554 -0.101 0.000 2.851 208 T HA -0.178 1.400 4.350 -4.621 0.000 0.262 208 T C 1.485 176.187 174.700 0.003 0.000 1.043 208 T CA 1.402 63.496 62.100 -0.010 0.000 1.140 208 T CB -0.180 68.669 68.868 -0.032 0.000 0.872 208 T HN 0.304 nan 8.240 nan 0.000 0.446 209 D N -0.111 120.233 120.400 -0.094 0.000 2.178 209 D HA -0.111 1.757 4.640 -4.621 0.000 0.201 209 D C 0.973 177.412 176.300 0.232 0.000 0.980 209 D CA 0.806 54.807 54.000 0.001 0.000 0.842 209 D CB 0.001 40.754 40.800 -0.078 0.000 0.948 209 D HN 0.412 nan 8.370 nan 0.000 0.472 210 W N 0.062 121.427 121.300 0.108 0.000 3.345 210 W HA 0.445 2.329 4.660 -4.626 0.000 0.282 210 W C 1.568 178.144 176.519 0.093 0.000 1.302 210 W CA 0.518 57.937 57.345 0.122 0.000 1.724 210 W CB -0.656 28.919 29.460 0.192 0.000 1.104 210 W HN 0.134 nan 8.180 nan 0.000 0.694 211 G N 0.279 109.233 108.800 0.257 0.000 2.143 211 G HA2 -0.330 0.858 3.960 -4.621 0.000 0.248 211 G HA3 -0.330 0.858 3.960 -4.621 0.000 0.248 211 G C 0.045 174.981 174.900 0.059 0.000 0.991 211 G CA -0.564 44.606 45.100 0.117 0.000 0.689 211 G HN 0.104 nan 8.290 nan 0.000 0.522 212 F N 2.218 122.197 119.950 0.049 0.000 2.607 212 F HA 0.317 2.057 4.527 -4.645 0.000 0.374 212 F C -0.640 175.110 175.800 -0.084 0.000 1.104 212 F CA -0.844 57.134 58.000 -0.036 0.000 1.296 212 F CB 0.502 39.523 39.000 0.035 0.000 1.085 212 F HN -0.009 nan 8.300 nan 0.000 0.584 213 P HA -0.107 nan 4.420 nan 0.000 0.264 213 P C -0.024 177.349 177.300 0.121 0.000 1.183 213 P CA 0.024 63.078 63.100 -0.078 0.000 0.763 213 P CB 0.805 32.317 31.700 -0.313 0.000 0.807 214 Q N 3.067 122.935 119.800 0.112 0.000 2.135 214 Q HA -0.130 1.438 4.340 -4.621 0.000 0.204 214 Q C 1.657 177.779 176.000 0.202 0.000 0.981 214 Q CA 1.732 57.617 55.803 0.137 0.000 0.856 214 Q CB -1.127 27.664 28.738 0.089 0.000 0.902 214 Q HN 0.277 nan 8.270 nan 0.000 0.425 215 V N 0.127 120.194 119.914 0.254 0.000 2.407 215 V HA -0.222 1.126 4.120 -4.621 0.000 0.248 215 V C 1.806 178.170 176.094 0.449 0.000 1.055 215 V CA 1.608 64.094 62.300 0.309 0.000 1.049 215 V CB -0.694 31.312 31.823 0.305 0.000 0.662 215 V HN 0.275 nan 8.190 nan 0.000 0.455 216 F N -0.283 119.809 119.950 0.237 0.000 2.186 216 F HA -0.027 1.716 4.527 -4.640 0.000 0.299 216 F C 2.161 178.049 175.800 0.147 0.000 1.090 216 F CA 0.895 59.079 58.000 0.307 0.000 1.307 216 F CB -0.645 38.601 39.000 0.409 0.000 1.019 216 F HN 0.097 nan 8.300 nan 0.000 0.489 217 I N -0.429 120.328 120.570 0.311 0.000 2.439 217 I HA -0.225 1.173 4.170 -4.621 0.000 0.251 217 I C 1.831 177.999 176.117 0.084 0.000 1.139 217 I CA 1.039 62.422 61.300 0.138 0.000 1.438 217 I CB -0.448 37.615 38.000 0.106 0.000 1.085 217 I HN 0.041 nan 8.210 nan 0.000 0.427 218 D N 1.502 121.969 120.400 0.112 0.000 2.103 218 D HA -0.108 1.759 4.640 -4.621 0.000 0.199 218 D C 2.324 178.649 176.300 0.043 0.000 0.978 218 D CA 1.507 55.549 54.000 0.070 0.000 0.829 218 D CB -0.221 40.630 40.800 0.085 0.000 0.981 218 D HN 0.286 nan 8.370 nan 0.000 0.464 219 A N 1.338 124.199 122.820 0.068 0.000 1.892 219 A HA -0.195 1.352 4.320 -4.621 0.000 0.218 219 A C 2.226 179.741 177.584 -0.114 0.000 1.188 219 A CA 1.497 53.525 52.037 -0.015 0.000 0.631 219 A CB -0.910 18.100 19.000 0.015 0.000 0.822 219 A HN 0.259 nan 8.150 nan 0.000 0.447 220 L N -0.220 120.941 121.223 -0.103 0.000 2.012 220 L HA -0.229 1.339 4.340 -4.621 0.000 0.210 220 L C 2.539 179.359 176.870 -0.083 0.000 1.073 220 L CA 2.836 57.601 54.840 -0.125 0.000 0.748 220 L CB -0.759 41.243 42.059 -0.094 0.000 0.891 220 L HN 0.624 nan 8.230 nan 0.000 0.431 221 Q N -1.084 118.688 119.800 -0.047 0.000 2.084 221 Q HA -0.215 1.352 4.340 -4.621 0.000 0.202 221 Q C 2.216 178.192 176.000 -0.039 0.000 0.978 221 Q CA 1.717 57.498 55.803 -0.037 0.000 0.844 221 Q CB -0.131 28.596 28.738 -0.019 0.000 0.898 221 Q HN 0.488 nan 8.270 nan 0.000 0.426 222 L N 0.938 122.138 121.223 -0.038 0.000 2.013 222 L HA -0.208 1.360 4.340 -4.621 0.000 0.212 222 L C 2.663 179.499 176.870 -0.056 0.000 1.073 222 L CA 2.319 57.136 54.840 -0.038 0.000 0.753 222 L CB -1.125 40.915 42.059 -0.032 0.000 0.890 222 L HN 0.385 nan 8.230 nan 0.000 0.432 223 S N -1.548 114.099 115.700 -0.088 0.000 2.447 223 S HA -0.194 1.503 4.470 -4.621 0.000 0.233 223 S C 1.543 176.094 174.600 -0.081 0.000 1.006 223 S CA 0.533 58.668 58.200 -0.109 0.000 0.957 223 S CB -0.577 62.521 63.200 -0.171 0.000 0.773 223 S HN 0.589 nan 8.310 nan 0.000 0.507 224 Q N 1.847 121.610 119.800 -0.063 0.000 2.344 224 Q HA 0.107 1.674 4.340 -4.621 0.000 0.212 224 Q C -0.159 175.824 176.000 -0.029 0.000 0.943 224 Q CA 0.113 55.891 55.803 -0.041 0.000 0.955 224 Q CB -0.336 28.380 28.738 -0.037 0.000 1.000 224 Q HN 0.879 nan 8.270 nan 0.000 0.488 225 Q N -0.347 119.435 119.800 -0.030 0.000 2.913 225 Q HA 0.077 1.644 4.340 -4.621 0.000 0.208 225 Q C -1.415 174.574 176.000 -0.018 0.000 0.848 225 Q CA -0.633 55.158 55.803 -0.019 0.000 1.227 225 Q CB 0.215 28.942 28.738 -0.019 0.000 1.647 225 Q HN 0.070 nan 8.270 nan 0.000 0.591 234 T N -0.485 114.116 114.554 0.079 0.000 2.759 234 T HA -0.052 1.526 4.350 -4.621 0.000 0.269 234 T C 1.494 176.245 174.700 0.086 0.000 1.042 234 T CA 1.758 63.921 62.100 0.104 0.000 1.140 234 T CB -0.569 68.349 68.868 0.084 0.000 0.864 234 T HN 0.640 nan 8.240 nan 0.000 0.455 235 G N 1.545 110.378 108.800 0.055 0.000 2.421 235 G HA2 -0.227 0.961 3.960 -4.621 0.000 0.216 235 G HA3 -0.227 0.961 3.960 -4.621 0.000 0.216 235 G C 1.740 176.662 174.900 0.037 0.000 1.171 235 G CA 0.647 45.767 45.100 0.033 0.000 0.775 235 G HN 0.327 nan 8.290 nan 0.000 0.543 236 R N -0.217 120.317 120.500 0.057 0.000 2.097 236 R HA -0.046 1.521 4.340 -4.621 0.000 0.236 236 R C 2.219 178.584 176.300 0.109 0.000 1.135 236 R CA 1.294 57.433 56.100 0.066 0.000 0.934 236 R CB -1.290 29.048 30.300 0.064 0.000 0.846 236 R HN 0.344 nan 8.270 nan 0.000 0.431 237 F N 1.167 121.081 119.950 -0.059 0.000 2.126 237 F HA -0.141 1.605 4.527 -4.636 0.000 0.299 237 F C 2.099 177.841 175.800 -0.097 0.000 1.096 237 F CA 1.226 59.169 58.000 -0.094 0.000 1.255 237 F CB -0.922 37.995 39.000 -0.138 0.000 0.997 237 F HN 0.086 nan 8.300 nan 0.000 0.479 238 A N -0.013 122.734 122.820 -0.121 0.000 1.986 238 A HA -0.246 1.301 4.320 -4.621 0.000 0.220 238 A C 2.448 179.914 177.584 -0.197 0.000 1.171 238 A CA 1.898 53.804 52.037 -0.218 0.000 0.640 238 A CB -0.806 18.130 19.000 -0.106 0.000 0.811 238 A HN 0.467 nan 8.150 nan 0.000 0.451 239 R N -0.751 119.682 120.500 -0.112 0.000 2.100 239 R HA -0.047 1.520 4.340 -4.621 0.000 0.220 239 R C 2.279 178.516 176.300 -0.105 0.000 1.091 239 R CA 1.147 57.194 56.100 -0.088 0.000 0.986 239 R CB -0.182 30.099 30.300 -0.031 0.000 0.888 239 R HN 0.709 nan 8.270 nan 0.000 0.444 240 Q N 0.277 120.027 119.800 -0.084 0.000 2.167 240 Q HA -0.157 1.410 4.340 -4.621 0.000 0.202 240 Q C 2.028 177.931 176.000 -0.161 0.000 0.970 240 Q CA 0.899 56.666 55.803 -0.061 0.000 0.855 240 Q CB -0.079 28.698 28.738 0.065 0.000 0.911 240 Q HN 0.216 nan 8.270 nan 0.000 0.438 241 L N 0.935 121.972 121.223 -0.311 0.000 2.027 241 L HA -0.130 1.437 4.340 -4.621 0.000 0.206 241 L C 2.045 178.737 176.870 -0.296 0.000 1.074 241 L CA 2.127 56.748 54.840 -0.365 0.000 0.745 241 L CB -0.978 40.767 42.059 -0.523 0.000 0.898 241 L HN 0.086 nan 8.230 nan 0.000 0.433 242 T N 0.005 114.375 114.554 -0.307 0.000 2.788 242 T HA -0.190 1.387 4.350 -4.621 0.000 0.268 242 T C 1.831 176.195 174.700 -0.559 0.000 1.044 242 T CA 1.551 63.393 62.100 -0.429 0.000 1.139 242 T CB -0.505 68.149 68.868 -0.356 0.000 0.867 242 T HN 0.283 nan 8.240 nan 0.000 0.454 243 L N 1.784 122.833 121.223 -0.289 0.000 1.976 243 L HA 0.070 1.637 4.340 -4.621 0.000 0.209 243 L C 2.757 179.550 176.870 -0.130 0.000 1.071 243 L CA 2.033 56.782 54.840 -0.151 0.000 0.746 243 L CB -1.333 40.691 42.059 -0.058 0.000 0.890 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 A N -0.940 121.804 122.820 -0.127 0.000 1.903 244 A HA -0.370 1.177 4.320 -4.621 0.000 0.219 244 A C 2.289 179.807 177.584 -0.109 0.000 1.191 244 A CA 2.276 54.255 52.037 -0.096 0.000 0.638 244 A CB -0.940 17.998 19.000 -0.103 0.000 0.823 244 A HN 0.651 nan 8.150 nan 0.000 0.451 245 Q N -0.629 119.063 119.800 -0.180 0.000 2.135 245 Q HA -0.206 1.361 4.340 -4.621 0.000 0.204 245 Q C 1.732 177.695 176.000 -0.063 0.000 0.981 245 Q CA 2.391 58.104 55.803 -0.150 0.000 0.856 245 Q CB -0.535 28.076 28.738 -0.212 0.000 0.902 245 Q HN 0.878 nan 8.270 nan 0.000 0.425 246 H N -0.890 118.105 119.070 -0.126 0.000 2.363 246 H HA -0.030 1.754 4.556 -4.620 0.000 0.301 246 H C 1.820 177.023 175.328 -0.208 0.000 1.074 246 H CA 0.799 56.726 56.048 -0.201 0.000 1.354 246 H CB 0.180 29.823 29.762 -0.199 0.000 1.397 246 H HN 0.228 nan 8.280 nan 0.000 0.516 247 I N 1.181 121.764 120.570 0.021 0.000 2.151 247 I HA -0.299 1.098 4.170 -4.621 0.000 0.243 247 I C 2.796 178.931 176.117 0.031 0.000 1.080 247 I CA 1.267 62.584 61.300 0.028 0.000 1.339 247 I CB -1.157 36.858 38.000 0.024 0.000 1.039 247 I HN 0.295 nan 8.210 nan 0.000 0.409 248 A N 0.947 123.768 122.820 0.003 0.000 1.865 248 A HA -0.250 1.298 4.320 -4.621 0.000 0.217 248 A C 2.017 179.612 177.584 0.019 0.000 1.191 248 A CA 2.173 54.210 52.037 0.000 0.000 0.623 248 A CB -0.770 18.211 19.000 -0.033 0.000 0.826 248 A HN 0.395 nan 8.150 nan 0.000 0.444 249 D N -0.910 119.494 120.400 0.007 0.000 2.133 249 D HA -0.196 1.671 4.640 -4.621 0.000 0.192 249 D C 1.705 178.078 176.300 0.122 0.000 1.001 249 D CA 1.868 55.882 54.000 0.024 0.000 0.844 249 D CB -0.563 40.216 40.800 -0.035 0.000 0.944 249 D HN 0.788 nan 8.370 nan 0.000 0.447 250 H N -0.363 118.715 119.070 0.013 0.000 2.448 250 H HA 0.171 1.954 4.556 -4.621 0.000 0.292 250 H C 2.200 177.531 175.328 0.004 0.000 1.035 250 H CA 0.091 56.140 56.048 0.003 0.000 1.349 250 H CB 0.459 30.223 29.762 0.003 0.000 1.425 250 H HN -0.023 nan 8.280 nan 0.000 0.539 251 R N 0.323 120.902 120.500 0.133 0.000 2.120 251 R HA -0.052 1.515 4.340 -4.621 0.000 0.234 251 R C 0.090 176.420 176.300 0.050 0.000 1.123 251 R CA 0.536 56.679 56.100 0.071 0.000 0.975 251 R CB 0.211 30.543 30.300 0.053 0.000 0.866 251 R HN 0.111 nan 8.270 nan 0.000 0.446 252 L N 0.946 122.200 121.223 0.050 0.000 2.598 252 L HA 0.394 1.962 4.340 -4.621 0.000 0.241 252 L C -0.096 176.795 176.870 0.035 0.000 1.244 252 L CA 0.025 54.884 54.840 0.033 0.000 1.198 252 L CB -0.372 41.699 42.059 0.019 0.000 1.448 252 L HN 0.091 nan 8.230 nan 0.000 0.406 262 S N 2.884 118.611 115.700 0.045 0.000 2.566 262 S HA 0.368 2.065 4.470 -4.621 0.000 0.280 262 S C -1.364 173.258 174.600 0.036 0.000 1.343 262 S CA -0.327 57.903 58.200 0.049 0.000 1.036 262 S CB 0.946 64.225 63.200 0.132 0.000 0.866 262 S HN 0.455 nan 8.310 nan 0.000 0.526 263 P HA -0.100 nan 4.420 nan 0.000 0.205 263 P C 1.727 179.035 177.300 0.014 0.000 1.193 263 P CA 0.545 63.653 63.100 0.014 0.000 0.929 263 P CB -0.136 31.568 31.700 0.006 0.000 0.772 264 L N -1.074 120.153 121.223 0.007 0.000 2.043 264 L HA -0.174 1.393 4.340 -4.621 0.000 0.212 264 L C 2.068 178.946 176.870 0.013 0.000 1.075 264 L CA 1.932 56.774 54.840 0.004 0.000 0.752 264 L CB -1.619 40.434 42.059 -0.010 0.000 0.891 264 L HN -0.151 nan 8.230 nan 0.000 0.432 265 L N -0.508 120.720 121.223 0.009 0.000 2.131 265 L HA -0.162 1.405 4.340 -4.621 0.000 0.210 265 L C 2.704 179.599 176.870 0.042 0.000 1.092 265 L CA 1.656 56.512 54.840 0.026 0.000 0.759 265 L CB -0.897 41.172 42.059 0.018 0.000 0.903 265 L HN 0.291 nan 8.230 nan 0.000 0.435 266 R N -0.132 120.390 120.500 0.036 0.000 2.092 266 R HA -0.065 1.503 4.340 -4.621 0.000 0.231 266 R C 2.174 178.491 176.300 0.027 0.000 1.119 266 R CA 1.432 57.552 56.100 0.032 0.000 0.970 266 R CB -0.415 29.901 30.300 0.026 0.000 0.864 266 R HN 0.332 nan 8.270 nan 0.000 0.440 267 A N 0.152 122.987 122.820 0.024 0.000 1.930 267 A HA -0.040 1.507 4.320 -4.621 0.000 0.215 267 A C 1.861 179.460 177.584 0.025 0.000 1.176 267 A CA 1.103 53.153 52.037 0.021 0.000 0.632 267 A CB -0.324 18.686 19.000 0.017 0.000 0.819 267 A HN 0.444 nan 8.150 nan 0.000 0.445 268 E N 0.167 120.388 120.200 0.034 0.000 2.070 268 E HA -0.212 1.365 4.350 -4.621 0.000 0.197 268 E C 2.295 178.914 176.600 0.032 0.000 1.004 268 E CA 1.106 57.530 56.400 0.040 0.000 0.805 268 E CB -0.353 29.392 29.700 0.074 0.000 0.744 268 E HN 0.609 nan 8.360 nan 0.000 0.451 269 A N 1.495 124.336 122.820 0.034 0.000 1.917 269 A HA -0.253 1.294 4.320 -4.621 0.000 0.219 269 A C 2.080 179.678 177.584 0.024 0.000 1.182 269 A CA 1.670 53.725 52.037 0.029 0.000 0.633 269 A CB -0.452 18.567 19.000 0.031 0.000 0.819 269 A HN 0.115 nan 8.150 nan 0.000 0.448 270 R N -1.295 119.219 120.500 0.022 0.000 2.119 270 R HA 0.055 1.622 4.340 -4.621 0.000 0.222 270 R C 2.293 178.603 176.300 0.017 0.000 1.088 270 R CA 0.664 56.775 56.100 0.019 0.000 0.984 270 R CB -0.224 30.086 30.300 0.017 0.000 0.884 270 R HN 0.455 nan 8.270 nan 0.000 0.447 271 R N -0.009 120.501 120.500 0.018 0.000 2.159 271 R HA -0.114 1.453 4.340 -4.621 0.000 0.237 271 R C 1.627 177.937 176.300 0.016 0.000 1.131 271 R CA 1.102 57.211 56.100 0.016 0.000 0.982 271 R CB -0.215 30.093 30.300 0.015 0.000 0.868 271 R HN 0.261 nan 8.270 nan 0.000 0.453 272 C N -0.632 118.679 119.300 0.018 0.000 2.697 272 C HA 0.266 1.953 4.460 -4.621 0.000 0.267 272 C C 1.469 176.472 174.990 0.022 0.000 1.278 272 C CA 0.230 59.261 59.018 0.020 0.000 1.708 272 C CB -0.335 27.418 27.740 0.021 0.000 1.860 272 C HN 0.769 nan 8.230 nan 0.000 0.589 273 G N 0.764 109.576 108.800 0.019 0.000 2.143 273 G HA2 -0.253 0.934 3.960 -4.621 0.000 0.249 273 G HA3 -0.253 0.934 3.960 -4.621 0.000 0.249 273 G C 0.681 175.592 174.900 0.019 0.000 0.981 273 G CA 0.519 45.629 45.100 0.018 0.000 0.665 273 G HN 0.492 nan 8.290 nan 0.000 0.528 274 L N 0.267 121.502 121.223 0.020 0.000 2.013 274 L HA 0.365 1.932 4.340 -4.621 0.000 0.204 274 L C 2.191 179.073 176.870 0.020 0.000 1.081 274 L CA 1.818 56.671 54.840 0.022 0.000 0.751 274 L CB -0.995 41.079 42.059 0.024 0.000 0.901 274 L HN 1.205 nan 8.230 nan 0.000 0.440 275 G N 0.075 108.887 108.800 0.020 0.000 2.806 275 G HA2 -0.276 0.911 3.960 -4.621 0.000 0.236 275 G HA3 -0.276 0.911 3.960 -4.621 0.000 0.236 275 G C -0.815 174.096 174.900 0.020 0.000 1.387 275 G CA -0.038 45.073 45.100 0.019 0.000 0.884 275 G HN 0.411 nan 8.290 nan 0.000 0.560 276 D N 0.045 120.455 120.400 0.018 0.000 2.388 276 D HA 0.507 2.374 4.640 -4.621 0.000 0.254 276 D C 1.135 177.444 176.300 0.016 0.000 1.111 276 D CA -0.208 53.803 54.000 0.018 0.000 0.993 276 D CB 0.721 41.531 40.800 0.017 0.000 1.118 276 D HN 0.574 nan 8.370 nan 0.000 0.502 277 E N 0.129 120.339 120.200 0.016 0.000 2.445 277 E HA 0.000 1.577 4.350 -4.621 0.000 0.189 277 E C 0.387 176.999 176.600 0.020 0.000 1.069 277 E CA 0.006 56.417 56.400 0.017 0.000 0.871 277 E CB 0.095 29.804 29.700 0.015 0.000 0.991 277 E HN 0.300 nan 8.360 nan 0.000 0.481 278 D N 1.480 121.892 120.400 0.021 0.000 2.157 278 D HA -0.265 1.602 4.640 -4.621 0.000 0.191 278 D C 1.892 178.209 176.300 0.028 0.000 1.004 278 D CA 1.004 55.018 54.000 0.024 0.000 0.854 278 D CB -0.352 40.463 40.800 0.025 0.000 0.936 278 D HN 0.273 nan 8.370 nan 0.000 0.446 279 L N 0.293 121.534 121.223 0.029 0.000 2.081 279 L HA -0.216 1.352 4.340 -4.621 0.000 0.212 279 L C 2.284 179.175 176.870 0.035 0.000 1.080 279 L CA 1.698 56.559 54.840 0.033 0.000 0.754 279 L CB -0.150 41.929 42.059 0.034 0.000 0.893 279 L HN 0.003 nan 8.230 nan 0.000 0.433 280 A N 0.088 122.926 122.820 0.029 0.000 1.872 280 A HA -0.181 1.366 4.320 -4.621 0.000 0.214 280 A C 2.203 179.804 177.584 0.027 0.000 1.187 280 A CA 1.354 53.407 52.037 0.027 0.000 0.614 280 A CB -0.489 18.524 19.000 0.021 0.000 0.826 280 A HN 0.458 nan 8.150 nan 0.000 0.442 281 R N -0.175 120.341 120.500 0.026 0.000 2.133 281 R HA -0.107 1.460 4.340 -4.621 0.000 0.247 281 R C 1.617 177.935 176.300 0.031 0.000 1.151 281 R CA 1.510 57.626 56.100 0.026 0.000 0.971 281 R CB -0.605 29.710 30.300 0.025 0.000 0.866 281 R HN 0.468 nan 8.270 nan 0.000 0.447 282 L N 0.704 121.948 121.223 0.034 0.000 2.622 282 L HA -0.038 1.530 4.340 -4.621 0.000 0.233 282 L C 1.287 178.181 176.870 0.041 0.000 1.156 282 L CA 0.643 55.506 54.840 0.038 0.000 0.866 282 L CB -0.008 42.074 42.059 0.039 0.000 0.980 282 L HN 0.255 nan 8.230 nan 0.000 0.448 283 L N -0.997 120.249 121.223 0.040 0.000 2.966 283 L HA 0.334 1.901 4.340 -4.621 0.000 0.262 283 L C 0.664 177.554 176.870 0.033 0.000 1.165 283 L CA -0.132 54.733 54.840 0.043 0.000 0.978 283 L CB 0.518 42.606 42.059 0.048 0.000 1.337 283 L HN 0.024 nan 8.230 nan 0.000 0.563 284 A N 0.546 123.384 122.820 0.029 0.000 2.842 284 A HA 0.468 2.016 4.320 -4.621 0.000 0.339 284 A C -0.447 177.152 177.584 0.024 0.000 1.177 284 A CA -0.518 51.533 52.037 0.024 0.000 0.797 284 A CB 0.025 19.037 19.000 0.020 0.000 1.094 284 A HN 0.270 nan 8.150 nan 0.000 0.474 285 D N 0.000 120.416 120.400 0.026 0.000 6.856 285 D HA 0.000 1.867 4.640 -4.621 0.000 0.175 285 D CA 0.000 54.016 54.000 0.027 0.000 0.868 285 D CB 0.000 40.813 40.800 0.022 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683