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 3h5o_1_B DATA FIRST_RESID 71 DATA SEQUENCE RTVLVLIPSL ANTVFLETLT GIETVLDAAG YQXLIGNSHY DAGQELQLLR DATA SEQUENCE AYLQHRPDGV LITGLSHAEP FERILSQHAL PVVYXXDLAD DGRCCVGFSQ DATA SEQUENCE EDAGAAITRH LLSRGKRRIG FLGAQLDERV XKRLDGYRAA LDAADCRDAG DATA SEQUENCE LEWLDPQPSS XQXGADXLDR ALAERPDCDA LFCCNDDLAI GALARSQQLG DATA SEQUENCE IAVPERLAIA GFNDLQPAAW CTPPLTTVAT PRRDIGVHAA KALLQLIDGE DATA SEQUENCE EPASRRADLG FRLXLRRSSE G 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 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.205 176.300 -0.158 0.000 0.893 71 R CA 0.000 55.908 56.100 -0.320 0.000 0.921 71 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 72 T N -0.425 114.189 114.554 0.099 0.000 2.896 72 T HA 0.756 5.106 4.350 0.000 0.000 0.297 72 T C -0.915 173.916 174.700 0.219 0.000 1.108 72 T CA -0.693 61.516 62.100 0.182 0.000 1.004 72 T CB 2.292 71.213 68.868 0.087 0.000 1.159 72 T HN 0.121 nan 8.240 nan 0.000 0.499 73 V N 2.279 122.268 119.914 0.125 0.000 2.638 73 V HA 0.578 4.697 4.120 0.000 0.000 0.306 73 V C -0.728 175.336 176.094 -0.050 0.000 1.052 73 V CA -0.952 61.359 62.300 0.018 0.000 0.885 73 V CB 1.667 33.466 31.823 -0.040 0.000 0.999 73 V HN 1.008 nan 8.190 nan 0.000 0.424 74 L N 6.453 127.616 121.223 -0.099 0.000 2.305 74 L HA 0.677 5.016 4.340 0.000 0.000 0.281 74 L C -0.505 176.257 176.870 -0.179 0.000 1.085 74 L CA 0.349 55.070 54.840 -0.199 0.000 0.813 74 L CB 1.464 43.380 42.059 -0.239 0.000 1.157 74 L HN 0.444 nan 8.230 nan 0.000 0.436 75 V N 6.901 126.696 119.914 -0.199 0.000 2.407 75 V HA 0.418 4.538 4.120 0.000 0.000 0.291 75 V C -0.155 175.831 176.094 -0.179 0.000 1.018 75 V CA -0.519 61.686 62.300 -0.158 0.000 0.842 75 V CB 1.412 33.166 31.823 -0.115 0.000 0.996 75 V HN 0.616 nan 8.190 nan 0.000 0.426 76 L N 6.834 127.959 121.223 -0.162 0.000 2.296 76 L HA 0.721 5.061 4.340 0.000 0.000 0.286 76 L C -0.381 176.349 176.870 -0.233 0.000 1.023 76 L CA -0.439 54.300 54.840 -0.169 0.000 0.812 76 L CB 1.473 43.472 42.059 -0.101 0.000 1.223 76 L HN 0.630 nan 8.230 nan 0.000 0.421 77 I N 0.039 120.427 120.570 -0.304 0.000 2.865 77 I HA 0.497 4.667 4.170 0.000 0.000 0.302 77 I C -2.400 173.394 176.117 -0.539 0.000 1.140 77 I CA -2.246 58.744 61.300 -0.516 0.000 1.021 77 I CB 2.295 40.007 38.000 -0.481 0.000 1.233 77 I HN 0.204 nan 8.210 nan 0.000 0.427 78 P HA 0.016 nan 4.420 nan 0.000 0.229 78 P C 0.153 177.057 177.300 -0.660 0.000 1.160 78 P CA 0.715 63.303 63.100 -0.853 0.000 0.777 78 P CB 0.285 31.125 31.700 -1.433 0.000 0.814 79 S N -2.209 113.299 115.700 -0.320 0.000 2.565 79 S HA 0.343 4.813 4.470 0.000 0.000 0.274 79 S C -0.273 174.391 174.600 0.106 0.000 1.144 79 S CA -0.665 57.516 58.200 -0.032 0.000 0.849 79 S CB 0.026 63.350 63.200 0.207 0.000 1.103 79 S HN -0.144 nan 8.310 nan 0.000 0.455 80 L N 2.557 123.822 121.223 0.070 0.000 2.467 80 L HA 0.383 4.723 4.340 0.000 0.000 0.213 80 L C 2.737 179.670 176.870 0.105 0.000 1.053 80 L CA 0.844 55.740 54.840 0.093 0.000 0.847 80 L CB -0.678 41.411 42.059 0.050 0.000 1.075 80 L HN 0.846 nan 8.230 nan 0.000 0.479 81 A N 1.646 124.534 122.820 0.114 0.000 1.940 81 A HA -0.227 4.093 4.320 0.000 0.000 0.219 81 A C 1.819 179.458 177.584 0.093 0.000 1.176 81 A CA 2.099 54.197 52.037 0.102 0.000 0.631 81 A CB -0.740 18.330 19.000 0.116 0.000 0.814 81 A HN 0.642 nan 8.150 nan 0.000 0.446 82 N N -0.371 118.400 118.700 0.118 0.000 2.521 82 N HA -0.082 4.658 4.740 0.000 0.000 0.188 82 N C 0.748 176.278 175.510 0.034 0.000 1.146 82 N CA 1.854 54.955 53.050 0.084 0.000 0.893 82 N CB -0.845 37.714 38.487 0.120 0.000 0.975 82 N HN 0.767 nan 8.380 nan 0.000 0.451 83 T N -4.694 109.886 114.554 0.044 0.000 8.089 83 T HA -0.294 4.056 4.350 0.000 0.000 0.315 83 T C 1.038 175.708 174.700 -0.051 0.000 2.025 83 T CA 1.230 63.340 62.100 0.017 0.000 3.021 83 T CB -2.420 66.457 68.868 0.014 0.000 2.356 83 T HN 0.045 nan 8.240 nan 0.000 1.220 84 V N -0.187 119.620 119.914 -0.178 0.000 2.469 84 V HA 0.022 4.142 4.120 0.000 0.000 0.251 84 V C 2.063 177.882 176.094 -0.459 0.000 1.064 84 V CA 2.385 64.441 62.300 -0.406 0.000 1.066 84 V CB -0.746 30.653 31.823 -0.707 0.000 0.667 84 V HN 0.720 nan 8.190 nan 0.000 0.461 85 F N -1.452 118.531 119.950 0.054 0.000 2.695 85 F HA 0.292 4.819 4.527 0.000 0.000 0.303 85 F C 1.722 177.538 175.800 0.027 0.000 1.091 85 F CA -0.030 57.993 58.000 0.038 0.000 1.300 85 F CB -0.453 38.552 39.000 0.007 0.000 1.071 85 F HN 0.026 nan 8.300 nan 0.000 0.578 86 L N -0.372 120.929 121.223 0.130 0.000 2.083 86 L HA -0.155 4.185 4.340 0.000 0.000 0.209 86 L C 2.449 179.365 176.870 0.077 0.000 1.083 86 L CA 1.157 56.052 54.840 0.091 0.000 0.752 86 L CB -0.493 41.600 42.059 0.058 0.000 0.899 86 L HN 0.067 nan 8.230 nan 0.000 0.433 87 E N 0.013 120.253 120.200 0.066 0.000 2.110 87 E HA -0.167 4.183 4.350 0.000 0.000 0.193 87 E C 2.194 178.843 176.600 0.082 0.000 0.988 87 E CA 1.740 58.176 56.400 0.060 0.000 0.804 87 E CB -0.230 29.497 29.700 0.045 0.000 0.745 87 E HN 0.466 nan 8.360 nan 0.000 0.458 88 T N 1.768 116.394 114.554 0.120 0.000 2.777 88 T HA -0.078 4.272 4.350 0.000 0.000 0.266 88 T C 2.137 176.892 174.700 0.092 0.000 1.040 88 T CA 0.743 62.922 62.100 0.133 0.000 1.141 88 T CB -0.184 68.810 68.868 0.210 0.000 0.868 88 T HN 0.102 nan 8.240 nan 0.000 0.444 89 L N 0.693 121.969 121.223 0.087 0.000 2.046 89 L HA -0.119 4.221 4.340 0.000 0.000 0.208 89 L C 2.931 179.826 176.870 0.041 0.000 1.077 89 L CA 1.246 56.117 54.840 0.052 0.000 0.747 89 L CB -1.177 40.911 42.059 0.048 0.000 0.896 89 L HN 0.272 nan 8.230 nan 0.000 0.432 90 T N -0.279 114.303 114.554 0.046 0.000 2.788 90 T HA -0.128 4.222 4.350 0.000 0.000 0.268 90 T C 1.802 176.524 174.700 0.036 0.000 1.044 90 T CA 1.335 63.457 62.100 0.037 0.000 1.139 90 T CB -0.463 68.427 68.868 0.037 0.000 0.867 90 T HN 0.580 nan 8.240 nan 0.000 0.454 91 G N 1.271 110.099 108.800 0.047 0.000 2.414 91 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 91 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 91 G C 1.520 176.440 174.900 0.034 0.000 1.188 91 G CA 0.465 45.593 45.100 0.047 0.000 0.783 91 G HN 0.474 nan 8.290 nan 0.000 0.537 92 I N 0.570 121.160 120.570 0.032 0.000 2.091 92 I HA -0.233 3.937 4.170 0.000 0.000 0.239 92 I C 2.669 178.790 176.117 0.007 0.000 1.061 92 I CA 1.835 63.142 61.300 0.012 0.000 1.317 92 I CB -0.366 37.636 38.000 0.004 0.000 1.031 92 I HN 0.296 nan 8.210 nan 0.000 0.401 93 E N 0.540 120.748 120.200 0.014 0.000 2.114 93 E HA -0.262 4.088 4.350 0.000 0.000 0.199 93 E C 2.046 178.657 176.600 0.018 0.000 1.008 93 E CA 2.221 58.631 56.400 0.017 0.000 0.810 93 E CB 0.008 29.720 29.700 0.020 0.000 0.739 93 E HN 0.437 nan 8.360 nan 0.000 0.456 94 T N 0.060 114.624 114.554 0.016 0.000 2.684 94 T HA -0.159 4.191 4.350 0.000 0.000 0.267 94 T C 1.854 176.559 174.700 0.009 0.000 1.036 94 T CA 1.497 63.605 62.100 0.014 0.000 1.148 94 T CB -0.195 68.681 68.868 0.013 0.000 0.863 94 T HN 0.049 nan 8.240 nan 0.000 0.436 95 V N 0.831 120.745 119.914 0.000 0.000 2.453 95 V HA -0.055 4.065 4.120 0.000 0.000 0.247 95 V C 2.346 178.438 176.094 -0.003 0.000 1.048 95 V CA 1.124 63.416 62.300 -0.013 0.000 1.049 95 V CB -0.519 31.284 31.823 -0.033 0.000 0.672 95 V HN 0.294 nan 8.190 nan 0.000 0.457 96 L N -0.187 121.040 121.223 0.007 0.000 2.072 96 L HA -0.073 4.267 4.340 0.000 0.000 0.205 96 L C 2.188 179.110 176.870 0.088 0.000 1.079 96 L CA 1.704 56.570 54.840 0.044 0.000 0.752 96 L CB -1.033 41.052 42.059 0.045 0.000 0.906 96 L HN 0.271 nan 8.230 nan 0.000 0.436 97 D N -0.135 120.298 120.400 0.055 0.000 2.126 97 D HA -0.243 4.397 4.640 0.000 0.000 0.190 97 D C 2.204 178.535 176.300 0.052 0.000 1.001 97 D CA 1.670 55.699 54.000 0.049 0.000 0.841 97 D CB -0.226 40.592 40.800 0.030 0.000 0.949 97 D HN 0.309 nan 8.370 nan 0.000 0.446 98 A N 1.163 124.008 122.820 0.042 0.000 1.859 98 A HA -0.163 4.157 4.320 0.000 0.000 0.218 98 A C 2.161 179.781 177.584 0.060 0.000 1.209 98 A CA 2.774 54.834 52.037 0.037 0.000 0.639 98 A CB -0.958 18.055 19.000 0.021 0.000 0.835 98 A HN 0.273 nan 8.150 nan 0.000 0.450 99 A N -1.238 121.638 122.820 0.094 0.000 2.261 99 A HA 0.419 4.739 4.320 0.000 0.000 0.208 99 A C 1.579 179.303 177.584 0.233 0.000 1.223 99 A CA 1.075 53.209 52.037 0.162 0.000 0.833 99 A CB -1.517 17.585 19.000 0.170 0.000 0.830 99 A HN 2.146 nan 8.150 nan 0.000 0.483 100 G N -1.423 107.459 108.800 0.136 0.000 2.338 100 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 100 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 100 G C -0.264 174.641 174.900 0.008 0.000 1.040 100 G CA 0.545 45.678 45.100 0.055 0.000 1.004 100 G HN 0.456 nan 8.290 nan 0.000 0.509 101 Y N -0.900 119.396 120.300 -0.007 0.000 2.487 101 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 101 Y C 0.678 176.572 175.900 -0.008 0.000 1.076 101 Y CA -0.728 57.367 58.100 -0.008 0.000 1.115 101 Y CB 1.405 39.859 38.460 -0.011 0.000 1.235 101 Y HN 0.349 nan 8.280 nan 0.000 0.468 105 I N 1.441 121.928 120.570 -0.137 0.000 2.404 105 I HA 0.698 4.868 4.170 0.000 0.000 0.293 105 I C 0.458 176.476 176.117 -0.165 0.000 0.992 105 I CA -0.412 60.803 61.300 -0.141 0.000 1.149 105 I CB 2.014 39.978 38.000 -0.060 0.000 1.315 105 I HN 0.665 nan 8.210 nan 0.000 0.446 106 G N 3.479 112.157 108.800 -0.204 0.000 2.470 106 G HA2 0.351 4.311 3.960 0.000 0.000 0.320 106 G HA3 0.351 4.311 3.960 0.000 0.000 0.320 106 G C -1.190 173.634 174.900 -0.127 0.000 1.245 106 G CA -0.430 44.601 45.100 -0.116 0.000 0.935 106 G HN 0.526 nan 8.290 nan 0.000 0.476 107 N N 0.705 119.330 118.700 -0.125 0.000 2.469 107 N HA 0.220 4.960 4.740 0.000 0.000 0.253 107 N C 1.223 176.536 175.510 -0.328 0.000 0.970 107 N CA -0.322 52.559 53.050 -0.282 0.000 0.940 107 N CB 1.837 40.105 38.487 -0.364 0.000 1.128 107 N HN 0.313 nan 8.380 nan 0.000 0.503 108 S N 2.369 117.902 115.700 -0.278 0.000 2.558 108 S HA 0.001 4.471 4.470 0.000 0.000 0.217 108 S C -0.038 174.548 174.600 -0.022 0.000 0.975 108 S CA 0.235 58.366 58.200 -0.115 0.000 0.912 108 S CB -0.718 62.422 63.200 -0.100 0.000 0.776 108 S HN 0.770 nan 8.310 nan 0.000 0.526 109 H N -0.066 118.979 119.070 -0.042 0.000 2.713 109 H HA -0.209 4.347 4.556 -0.000 0.000 0.311 109 H C -0.449 174.968 175.328 0.148 0.000 1.175 109 H CA 0.703 56.783 56.048 0.052 0.000 1.143 109 H CB -2.882 26.927 29.762 0.078 0.000 1.434 109 H HN 0.478 nan 8.280 nan 0.000 0.418 110 Y N -2.745 117.587 120.300 0.054 0.000 4.079 110 Y HA -0.294 4.256 4.550 -0.000 0.000 0.223 110 Y C 0.512 176.425 175.900 0.021 0.000 1.155 110 Y CA 1.400 59.517 58.100 0.027 0.000 1.805 110 Y CB -1.245 37.244 38.460 0.048 0.000 1.571 110 Y HN 0.685 nan 8.280 nan 0.000 0.654 111 D N -0.519 119.955 120.400 0.123 0.000 2.440 111 D HA 0.672 5.312 4.640 0.000 0.000 0.252 111 D C 0.864 177.193 176.300 0.047 0.000 1.180 111 D CA 0.460 54.516 54.000 0.095 0.000 0.894 111 D CB 0.884 41.754 40.800 0.117 0.000 1.111 111 D HN 0.179 nan 8.370 nan 0.000 0.544 112 A N 3.079 125.910 122.820 0.019 0.000 1.958 112 A HA -0.128 4.192 4.320 0.000 0.000 0.221 112 A C 2.130 179.737 177.584 0.039 0.000 1.178 112 A CA 2.011 54.046 52.037 -0.003 0.000 0.642 112 A CB -1.025 17.964 19.000 -0.019 0.000 0.816 112 A HN 0.666 nan 8.150 nan 0.000 0.453 113 G N -0.979 107.852 108.800 0.051 0.000 2.476 113 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 113 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 113 G C 1.604 176.551 174.900 0.078 0.000 1.164 113 G CA 1.073 46.212 45.100 0.064 0.000 0.768 113 G HN 0.675 nan 8.290 nan 0.000 0.560 114 Q N -0.359 119.491 119.800 0.082 0.000 2.187 114 Q HA 0.022 4.362 4.340 0.000 0.000 0.199 114 Q C 2.363 178.424 176.000 0.101 0.000 0.957 114 Q CA 0.815 56.678 55.803 0.099 0.000 0.857 114 Q CB -0.041 28.775 28.738 0.130 0.000 0.929 114 Q HN 0.667 nan 8.270 nan 0.000 0.453 115 E N 1.203 121.449 120.200 0.077 0.000 2.077 115 E HA -0.186 4.164 4.350 0.000 0.000 0.193 115 E C 1.989 178.703 176.600 0.191 0.000 0.989 115 E CA 0.589 57.036 56.400 0.079 0.000 0.800 115 E CB 0.026 29.715 29.700 -0.018 0.000 0.746 115 E HN 0.319 nan 8.360 nan 0.000 0.452 116 L N 0.708 122.055 121.223 0.206 0.000 2.017 116 L HA -0.233 4.107 4.340 0.000 0.000 0.208 116 L C 2.773 179.748 176.870 0.175 0.000 1.073 116 L CA 1.692 56.700 54.840 0.281 0.000 0.745 116 L CB -0.298 41.897 42.059 0.227 0.000 0.894 116 L HN 0.311 nan 8.230 nan 0.000 0.432 117 Q N -0.287 119.592 119.800 0.131 0.000 2.170 117 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 117 Q C 2.260 178.328 176.000 0.114 0.000 0.976 117 Q CA 1.408 57.271 55.803 0.100 0.000 0.858 117 Q CB 0.008 28.796 28.738 0.084 0.000 0.907 117 Q HN 0.543 nan 8.270 nan 0.000 0.433 118 L N -0.162 121.152 121.223 0.152 0.000 2.072 118 L HA -0.168 4.172 4.340 0.000 0.000 0.205 118 L C 2.305 179.330 176.870 0.259 0.000 1.079 118 L CA 0.388 55.360 54.840 0.221 0.000 0.752 118 L CB -0.467 41.709 42.059 0.196 0.000 0.906 118 L HN 0.329 nan 8.230 nan 0.000 0.436 119 L N 0.305 121.637 121.223 0.182 0.000 1.971 119 L HA -0.251 4.089 4.340 0.000 0.000 0.215 119 L C 2.707 179.600 176.870 0.037 0.000 1.072 119 L CA 1.894 56.790 54.840 0.094 0.000 0.758 119 L CB -0.605 41.474 42.059 0.032 0.000 0.889 119 L HN 0.104 nan 8.230 nan 0.000 0.433 120 R N -0.456 120.053 120.500 0.015 0.000 2.091 120 R HA -0.156 4.184 4.340 0.000 0.000 0.238 120 R C 2.260 178.549 176.300 -0.018 0.000 1.136 120 R CA 1.404 57.487 56.100 -0.029 0.000 0.959 120 R CB -0.809 29.489 30.300 -0.003 0.000 0.856 120 R HN 0.587 nan 8.270 nan 0.000 0.437 121 A N 0.425 123.256 122.820 0.019 0.000 1.883 121 A HA -0.195 4.125 4.320 0.000 0.000 0.217 121 A C 1.750 179.272 177.584 -0.103 0.000 1.186 121 A CA 1.363 53.366 52.037 -0.057 0.000 0.624 121 A CB -0.692 18.261 19.000 -0.078 0.000 0.822 121 A HN 0.382 nan 8.150 nan 0.000 0.444 122 Y N -1.493 118.809 120.300 0.003 0.000 2.519 122 Y HA 0.058 4.608 4.550 -0.000 0.000 0.287 122 Y C 1.991 177.879 175.900 -0.020 0.000 1.128 122 Y CA 0.261 58.384 58.100 0.039 0.000 1.282 122 Y CB -0.018 38.459 38.460 0.029 0.000 1.027 122 Y HN 0.243 nan 8.280 nan 0.000 0.551 123 L N 0.675 121.913 121.223 0.025 0.000 2.083 123 L HA -0.258 4.082 4.340 0.000 0.000 0.209 123 L C 2.573 179.392 176.870 -0.084 0.000 1.083 123 L CA 1.886 56.663 54.840 -0.104 0.000 0.752 123 L CB -1.047 40.853 42.059 -0.264 0.000 0.899 123 L HN 0.369 nan 8.230 nan 0.000 0.433 124 Q N -0.924 118.791 119.800 -0.142 0.000 2.197 124 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 124 Q C 1.027 176.847 176.000 -0.301 0.000 0.984 124 Q CA 2.096 57.748 55.803 -0.252 0.000 0.869 124 Q CB -0.297 28.199 28.738 -0.402 0.000 0.906 124 Q HN 0.660 nan 8.270 nan 0.000 0.426 125 H N 0.360 119.438 119.070 0.014 0.000 2.537 125 H HA 0.241 4.797 4.556 0.000 0.000 0.295 125 H C -0.742 174.611 175.328 0.042 0.000 1.054 125 H CA -0.302 55.763 56.048 0.027 0.000 1.156 125 H CB 0.063 29.844 29.762 0.033 0.000 1.468 125 H HN 0.236 nan 8.280 nan 0.000 0.551 126 R N 0.841 121.396 120.500 0.091 0.000 4.217 126 R HA -0.157 4.183 4.340 0.000 0.000 0.102 126 R C -2.726 173.625 176.300 0.085 0.000 0.393 126 R CA -0.079 56.063 56.100 0.070 0.000 0.769 126 R CB -1.562 28.779 30.300 0.067 0.000 1.245 126 R HN 0.275 nan 8.270 nan 0.000 0.236 127 P HA 0.171 nan 4.420 nan 0.000 0.278 127 P C -0.420 176.919 177.300 0.064 0.000 1.258 127 P CA -0.504 62.641 63.100 0.075 0.000 0.811 127 P CB 0.859 32.589 31.700 0.051 0.000 1.063 128 D N -0.669 119.792 120.400 0.101 0.000 2.323 128 D HA 0.139 4.779 4.640 0.000 0.000 0.209 128 D C 1.065 177.388 176.300 0.037 0.000 0.973 128 D CA 1.037 55.099 54.000 0.103 0.000 0.874 128 D CB 0.191 41.128 40.800 0.229 0.000 0.930 128 D HN 0.596 nan 8.370 nan 0.000 0.521 129 G N -0.602 108.199 108.800 0.002 0.000 2.601 129 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 129 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 129 G C -1.688 173.163 174.900 -0.082 0.000 1.456 129 G CA -0.529 44.537 45.100 -0.056 0.000 0.804 129 G HN -0.070 nan 8.290 nan 0.000 0.499 130 V N 0.774 120.618 119.914 -0.116 0.000 2.588 130 V HA 0.573 4.693 4.120 0.000 0.000 0.304 130 V C -0.181 175.813 176.094 -0.167 0.000 1.042 130 V CA -0.698 61.519 62.300 -0.139 0.000 0.877 130 V CB 1.606 33.338 31.823 -0.152 0.000 0.996 130 V HN 0.654 nan 8.190 nan 0.000 0.425 131 L N 5.519 126.652 121.223 -0.149 0.000 2.282 131 L HA 0.602 4.942 4.340 0.000 0.000 0.288 131 L C -0.840 175.942 176.870 -0.147 0.000 1.033 131 L CA -0.411 54.340 54.840 -0.149 0.000 0.807 131 L CB 1.485 43.481 42.059 -0.104 0.000 1.209 131 L HN 0.405 nan 8.230 nan 0.000 0.423 132 I N 1.911 122.379 120.570 -0.170 0.000 2.569 132 I HA 0.323 4.493 4.170 0.000 0.000 0.296 132 I C 0.076 176.192 176.117 -0.002 0.000 1.028 132 I CA -0.354 60.883 61.300 -0.105 0.000 1.082 132 I CB 2.254 40.146 38.000 -0.180 0.000 1.264 132 I HN 0.464 nan 8.210 nan 0.000 0.429 133 T N 4.015 118.564 114.554 -0.008 0.000 2.744 133 T HA 0.647 4.997 4.350 0.000 0.000 0.291 133 T C 0.354 175.098 174.700 0.073 0.000 0.957 133 T CA 0.026 62.107 62.100 -0.032 0.000 1.002 133 T CB 1.224 69.918 68.868 -0.290 0.000 0.919 133 T HN 1.099 nan 8.240 nan 0.000 0.468 134 G N 1.817 110.681 108.800 0.107 0.000 2.685 134 G HA2 -0.126 3.834 3.960 0.000 0.000 0.387 134 G HA3 -0.126 3.834 3.960 0.000 0.000 0.387 134 G C 0.075 175.033 174.900 0.097 0.000 1.324 134 G CA -0.569 44.551 45.100 0.034 0.000 0.878 134 G HN 0.657 nan 8.290 nan 0.000 0.527 135 L N 0.293 121.447 121.223 -0.115 0.000 2.749 135 L HA 0.315 4.655 4.340 0.000 0.000 0.242 135 L C 1.605 178.324 176.870 -0.251 0.000 1.103 135 L CA 0.825 55.577 54.840 -0.146 0.000 0.906 135 L CB 0.444 42.408 42.059 -0.158 0.000 1.228 135 L HN 0.851 nan 8.230 nan 0.000 0.517 136 S N -0.392 115.013 115.700 -0.492 0.000 2.489 136 S HA 0.574 5.044 4.470 0.000 0.000 0.291 136 S C -0.556 173.520 174.600 -0.873 0.000 1.151 136 S CA -0.425 57.509 58.200 -0.444 0.000 1.082 136 S CB 1.262 64.312 63.200 -0.250 0.000 1.019 136 S HN 0.169 nan 8.310 nan 0.000 0.492 137 H N 0.465 119.449 119.070 -0.143 0.000 2.933 137 H HA 0.552 5.108 4.556 -0.000 0.000 0.310 137 H C 0.086 175.359 175.328 -0.092 0.000 1.351 137 H CA -0.704 55.197 56.048 -0.245 0.000 1.137 137 H CB 1.140 30.539 29.762 -0.605 0.000 1.853 137 H HN 0.928 nan 8.280 nan 0.000 0.539 138 A N 0.573 123.441 122.820 0.081 0.000 2.547 138 A HA -0.041 4.279 4.320 0.000 0.000 0.233 138 A C 1.573 179.261 177.584 0.174 0.000 1.067 138 A CA 0.677 52.790 52.037 0.127 0.000 0.763 138 A CB 0.100 19.196 19.000 0.160 0.000 1.007 138 A HN 0.854 nan 8.150 nan 0.000 0.506 139 E N 1.397 121.670 120.200 0.122 0.000 2.048 139 E HA -0.187 4.163 4.350 0.000 0.000 0.202 139 E C -0.611 176.069 176.600 0.133 0.000 1.021 139 E CA 2.586 59.051 56.400 0.108 0.000 0.825 139 E CB -0.902 28.842 29.700 0.073 0.000 0.756 139 E HN 0.570 nan 8.360 nan 0.000 0.454 140 P HA -0.028 nan 4.420 nan 0.000 0.231 140 P C 1.301 178.681 177.300 0.133 0.000 1.168 140 P CA 0.463 63.630 63.100 0.111 0.000 0.779 140 P CB -0.201 31.551 31.700 0.087 0.000 0.844 141 F N 2.592 122.572 119.950 0.049 0.000 2.063 141 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 141 F C 2.353 178.166 175.800 0.022 0.000 1.105 141 F CA 2.336 60.356 58.000 0.034 0.000 1.215 141 F CB -0.449 38.581 39.000 0.051 0.000 0.972 141 F HN -0.077 nan 8.300 nan 0.000 0.483 142 E N -0.473 119.864 120.200 0.228 0.000 2.204 142 E HA -0.178 4.172 4.350 0.000 0.000 0.194 142 E C 2.281 178.895 176.600 0.024 0.000 0.989 142 E CA 0.858 57.341 56.400 0.139 0.000 0.824 142 E CB -0.068 29.753 29.700 0.202 0.000 0.756 142 E HN 0.383 nan 8.360 nan 0.000 0.477 143 R N -0.199 120.316 120.500 0.025 0.000 2.119 143 R HA 0.086 4.426 4.340 0.000 0.000 0.222 143 R C 2.209 178.505 176.300 -0.006 0.000 1.088 143 R CA 0.832 56.941 56.100 0.015 0.000 0.984 143 R CB 0.015 30.332 30.300 0.030 0.000 0.884 143 R HN 0.265 nan 8.270 nan 0.000 0.447 144 I N 0.475 121.017 120.570 -0.047 0.000 2.394 144 I HA -0.254 3.916 4.170 0.000 0.000 0.251 144 I C 1.409 177.520 176.117 -0.010 0.000 1.136 144 I CA 0.896 62.182 61.300 -0.022 0.000 1.425 144 I CB -0.108 37.822 38.000 -0.116 0.000 1.079 144 I HN 0.131 nan 8.210 nan 0.000 0.425 145 L N 0.152 121.286 121.223 -0.148 0.000 2.056 145 L HA -0.134 4.206 4.340 0.000 0.000 0.207 145 L C 2.666 179.526 176.870 -0.017 0.000 1.078 145 L CA 1.596 56.359 54.840 -0.129 0.000 0.749 145 L CB -0.905 41.040 42.059 -0.190 0.000 0.901 145 L HN 0.080 nan 8.230 nan 0.000 0.433 146 S N -0.862 114.836 115.700 -0.004 0.000 2.356 146 S HA -0.297 4.173 4.470 0.000 0.000 0.223 146 S C 1.908 176.516 174.600 0.014 0.000 1.032 146 S CA 1.426 59.633 58.200 0.010 0.000 1.005 146 S CB -0.382 62.824 63.200 0.011 0.000 0.867 146 S HN 0.543 nan 8.310 nan 0.000 0.449 147 Q N 0.543 120.357 119.800 0.022 0.000 2.197 147 Q HA -0.211 4.129 4.340 0.000 0.000 0.207 147 Q C 0.605 176.522 176.000 -0.140 0.000 0.984 147 Q CA 1.623 57.400 55.803 -0.043 0.000 0.869 147 Q CB -0.096 28.622 28.738 -0.035 0.000 0.906 147 Q HN 0.663 nan 8.270 nan 0.000 0.426 148 H N -1.022 118.018 119.070 -0.050 0.000 2.505 148 H HA 0.460 5.016 4.556 0.000 0.000 0.286 148 H C 0.044 175.351 175.328 -0.035 0.000 1.072 148 H CA 0.337 56.359 56.048 -0.042 0.000 1.141 148 H CB 0.736 30.469 29.762 -0.050 0.000 1.550 148 H HN 0.381 nan 8.280 nan 0.000 0.547 149 A N 0.828 123.679 122.820 0.052 0.000 2.596 149 A HA -0.236 4.084 4.320 0.000 0.000 0.300 149 A C -0.167 177.432 177.584 0.025 0.000 1.495 149 A CA 0.296 52.349 52.037 0.026 0.000 0.769 149 A CB -2.310 16.699 19.000 0.014 0.000 1.047 149 A HN 0.453 nan 8.150 nan 0.000 0.436 150 L N 0.705 121.937 121.223 0.015 0.000 2.265 150 L HA 0.414 4.754 4.340 0.000 0.000 0.288 150 L C -1.875 174.972 176.870 -0.037 0.000 1.058 150 L CA -2.135 52.695 54.840 -0.017 0.000 0.809 150 L CB 1.242 43.269 42.059 -0.054 0.000 1.179 150 L HN 0.185 nan 8.230 nan 0.000 0.429 151 P HA 0.148 nan 4.420 nan 0.000 0.271 151 P C -0.957 176.289 177.300 -0.090 0.000 1.216 151 P CA -0.112 62.960 63.100 -0.047 0.000 0.776 151 P CB 1.405 33.082 31.700 -0.039 0.000 0.881 152 V N 3.861 123.708 119.914 -0.112 0.000 2.888 152 V HA 0.546 4.666 4.120 0.000 0.000 0.309 152 V C -1.211 174.742 176.094 -0.236 0.000 1.114 152 V CA -0.782 61.386 62.300 -0.220 0.000 0.940 152 V CB 2.560 34.193 31.823 -0.317 0.000 1.021 152 V HN 0.216 nan 8.190 nan 0.000 0.426 153 V N 6.545 126.290 119.914 -0.283 0.000 2.604 153 V HA 0.586 4.706 4.120 0.000 0.000 0.305 153 V C -0.874 175.046 176.094 -0.290 0.000 1.043 153 V CA -0.635 61.551 62.300 -0.191 0.000 0.888 153 V CB 1.704 33.488 31.823 -0.066 0.000 0.995 153 V HN 0.884 nan 8.190 nan 0.000 0.429 158 L N 1.449 122.642 121.223 -0.050 0.000 2.276 158 L HA 0.674 5.014 4.340 0.000 0.000 0.286 158 L C 0.715 177.572 176.870 -0.021 0.000 1.061 158 L CA -0.374 54.460 54.840 -0.011 0.000 0.807 158 L CB 1.234 43.297 42.059 0.007 0.000 1.177 158 L HN 0.417 nan 8.230 nan 0.000 0.429 159 A N 2.298 125.107 122.820 -0.018 0.000 2.269 159 A HA 0.464 4.784 4.320 0.000 0.000 0.319 159 A C 0.125 177.701 177.584 -0.015 0.000 1.110 159 A CA -0.581 51.432 52.037 -0.039 0.000 0.847 159 A CB 0.642 19.595 19.000 -0.079 0.000 1.161 159 A HN 0.795 nan 8.150 nan 0.000 0.497 160 D N -0.496 119.893 120.400 -0.019 0.000 2.449 160 D HA -0.008 4.632 4.640 0.000 0.000 0.210 160 D C -0.169 176.129 176.300 -0.003 0.000 1.094 160 D CA 0.417 54.414 54.000 -0.005 0.000 0.846 160 D CB 0.268 41.065 40.800 -0.005 0.000 1.003 160 D HN 0.696 nan 8.370 nan 0.000 0.504 161 D N 0.448 120.841 120.400 -0.011 0.000 2.434 161 D HA 0.125 4.765 4.640 0.000 0.000 0.232 161 D C 1.480 177.785 176.300 0.008 0.000 1.166 161 D CA 0.105 54.102 54.000 -0.005 0.000 0.830 161 D CB -0.080 40.711 40.800 -0.016 0.000 0.960 161 D HN 0.188 nan 8.370 nan 0.000 0.497 162 G N 0.753 109.563 108.800 0.017 0.000 2.179 162 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 162 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 162 G C 0.367 175.299 174.900 0.052 0.000 0.977 162 G CA -0.081 45.038 45.100 0.032 0.000 0.641 162 G HN 0.482 nan 8.290 nan 0.000 0.533 163 R N -0.123 120.407 120.500 0.051 0.000 2.522 163 R HA 0.321 4.661 4.340 0.000 0.000 0.284 163 R C 0.860 177.251 176.300 0.152 0.000 1.032 163 R CA 0.196 56.365 56.100 0.116 0.000 1.049 163 R CB 0.490 30.810 30.300 0.033 0.000 0.956 163 R HN 0.324 nan 8.270 nan 0.000 0.422 164 C N 5.427 124.837 119.300 0.184 0.000 2.651 164 C HA 0.341 4.801 4.460 0.000 0.000 0.410 164 C C 0.630 175.734 174.990 0.190 0.000 1.372 164 C CA -0.490 58.613 59.018 0.141 0.000 1.707 164 C CB -1.755 26.040 27.740 0.092 0.000 2.501 164 C HN 0.904 nan 8.230 nan 0.000 0.598 165 C N 5.340 124.727 119.300 0.144 0.000 3.170 165 C HA 0.847 5.307 4.460 0.000 0.000 0.319 165 C C -1.036 174.020 174.990 0.110 0.000 1.260 165 C CA -0.699 58.412 59.018 0.156 0.000 1.374 165 C CB 0.595 28.431 27.740 0.159 0.000 1.739 165 C HN 0.697 nan 8.230 nan 0.000 0.479 166 V N 2.130 122.110 119.914 0.110 0.000 2.577 166 V HA 0.980 5.100 4.120 0.000 0.000 0.303 166 V C 0.598 176.755 176.094 0.105 0.000 1.042 166 V CA 0.944 63.300 62.300 0.094 0.000 0.872 166 V CB 0.954 32.839 31.823 0.104 0.000 0.998 166 V HN 1.734 nan 8.190 nan 0.000 0.423 167 G N 3.457 112.324 108.800 0.111 0.000 2.512 167 G HA2 0.754 4.714 3.960 0.000 0.000 0.186 167 G HA3 0.754 4.714 3.960 0.000 0.000 0.186 167 G C -1.419 173.643 174.900 0.270 0.000 1.189 167 G CA 0.194 45.380 45.100 0.143 0.000 0.994 167 G HN 1.241 nan 8.290 nan 0.000 0.506 168 F N -1.738 118.285 119.950 0.121 0.000 2.858 168 F HA 0.790 5.317 4.527 0.000 0.000 0.319 168 F C -0.526 175.379 175.800 0.175 0.000 1.166 168 F CA -0.822 57.275 58.000 0.163 0.000 0.899 168 F CB 1.480 40.614 39.000 0.224 0.000 1.332 168 F HN 0.643 nan 8.300 nan 0.000 0.461 169 S N 1.581 117.529 115.700 0.413 0.000 2.416 169 S HA 0.174 4.644 4.470 0.000 0.000 0.287 169 S C 0.673 175.441 174.600 0.279 0.000 1.139 169 S CA -0.453 57.894 58.200 0.246 0.000 1.058 169 S CB 0.543 63.910 63.200 0.279 0.000 0.967 169 S HN 0.661 nan 8.310 nan 0.000 0.495 170 Q N 3.714 123.563 119.800 0.082 0.000 2.084 170 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 170 Q C 1.524 177.591 176.000 0.111 0.000 0.978 170 Q CA 1.809 57.700 55.803 0.147 0.000 0.844 170 Q CB -0.228 28.516 28.738 0.010 0.000 0.898 170 Q HN 0.776 nan 8.270 nan 0.000 0.426 171 E N 0.949 121.194 120.200 0.073 0.000 2.051 171 E HA -0.170 4.180 4.350 0.000 0.000 0.192 171 E C 1.736 178.387 176.600 0.085 0.000 0.991 171 E CA 1.350 57.793 56.400 0.071 0.000 0.799 171 E CB -0.129 29.603 29.700 0.053 0.000 0.748 171 E HN 0.289 nan 8.360 nan 0.000 0.449 172 D N 0.212 120.682 120.400 0.117 0.000 2.123 172 D HA -0.148 4.492 4.640 0.000 0.000 0.196 172 D C 1.851 178.144 176.300 -0.011 0.000 0.992 172 D CA 1.470 55.572 54.000 0.172 0.000 0.833 172 D CB -0.416 40.617 40.800 0.390 0.000 0.954 172 D HN 0.219 nan 8.370 nan 0.000 0.455 173 A N 0.742 123.315 122.820 -0.412 0.000 1.858 173 A HA -0.050 4.270 4.320 0.000 0.000 0.216 173 A C 2.421 179.940 177.584 -0.108 0.000 1.190 173 A CA 2.233 53.770 52.037 -0.834 0.000 0.617 173 A CB -1.208 17.455 19.000 -0.562 0.000 0.827 173 A HN 0.309 nan 8.150 nan 0.000 0.443 174 G N -0.651 108.227 108.800 0.131 0.000 2.440 174 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 174 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 174 G C 1.731 176.691 174.900 0.100 0.000 1.154 174 G CA 1.564 46.805 45.100 0.235 0.000 0.767 174 G HN 0.825 nan 8.290 nan 0.000 0.552 175 A N 1.130 124.004 122.820 0.089 0.000 1.898 175 A HA 0.307 4.627 4.320 0.000 0.000 0.216 175 A C 2.821 180.437 177.584 0.052 0.000 1.181 175 A CA 2.204 54.284 52.037 0.072 0.000 0.620 175 A CB -0.784 18.262 19.000 0.077 0.000 0.819 175 A HN 0.768 nan 8.150 nan 0.000 0.442 176 A N -0.471 122.391 122.820 0.071 0.000 1.902 176 A HA -0.070 4.250 4.320 0.000 0.000 0.217 176 A C 2.087 179.702 177.584 0.052 0.000 1.181 176 A CA 1.714 53.819 52.037 0.112 0.000 0.623 176 A CB -0.531 18.632 19.000 0.272 0.000 0.818 176 A HN 0.570 nan 8.150 nan 0.000 0.443 177 I N -0.360 120.175 120.570 -0.059 0.000 2.439 177 I HA -0.126 4.044 4.170 0.000 0.000 0.251 177 I C 2.289 178.344 176.117 -0.105 0.000 1.139 177 I CA 2.102 63.320 61.300 -0.136 0.000 1.438 177 I CB -0.414 37.370 38.000 -0.360 0.000 1.085 177 I HN 0.279 nan 8.210 nan 0.000 0.427 178 T N 0.350 114.834 114.554 -0.116 0.000 2.812 178 T HA -0.113 4.237 4.350 0.000 0.000 0.264 178 T C 2.090 176.807 174.700 0.028 0.000 1.042 178 T CA 1.123 63.229 62.100 0.010 0.000 1.140 178 T CB -0.215 68.717 68.868 0.106 0.000 0.870 178 T HN 0.298 nan 8.240 nan 0.000 0.445 179 R N 0.163 120.682 120.500 0.032 0.000 2.105 179 R HA -0.135 4.205 4.340 0.000 0.000 0.239 179 R C 2.463 178.791 176.300 0.046 0.000 1.135 179 R CA 1.352 57.472 56.100 0.035 0.000 0.967 179 R CB -0.425 29.904 30.300 0.049 0.000 0.861 179 R HN 0.568 nan 8.270 nan 0.000 0.442 180 H N 0.784 119.849 119.070 -0.008 0.000 2.357 180 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 180 H C 2.014 177.342 175.328 -0.001 0.000 1.082 180 H CA 1.319 57.363 56.048 -0.006 0.000 1.342 180 H CB 0.068 29.823 29.762 -0.013 0.000 1.389 180 H HN 0.155 nan 8.280 nan 0.000 0.511 181 L N 0.429 121.592 121.223 -0.100 0.000 2.083 181 L HA -0.192 4.148 4.340 0.000 0.000 0.209 181 L C 2.894 179.698 176.870 -0.109 0.000 1.083 181 L CA 0.687 55.458 54.840 -0.115 0.000 0.752 181 L CB -0.335 41.745 42.059 0.034 0.000 0.899 181 L HN 0.235 nan 8.230 nan 0.000 0.433 182 L N -0.458 120.728 121.223 -0.062 0.000 2.046 182 L HA -0.213 4.127 4.340 0.000 0.000 0.208 182 L C 2.846 179.670 176.870 -0.077 0.000 1.077 182 L CA 1.591 56.401 54.840 -0.049 0.000 0.747 182 L CB -0.665 41.377 42.059 -0.028 0.000 0.896 182 L HN 0.388 nan 8.230 nan 0.000 0.432 183 S N -0.048 115.588 115.700 -0.108 0.000 2.469 183 S HA -0.148 4.322 4.470 0.000 0.000 0.238 183 S C 1.844 176.365 174.600 -0.131 0.000 0.998 183 S CA 0.647 58.786 58.200 -0.101 0.000 0.957 183 S CB -0.336 62.819 63.200 -0.076 0.000 0.764 183 S HN 0.417 nan 8.310 nan 0.000 0.514 184 R N 0.682 121.065 120.500 -0.195 0.000 2.310 184 R HA 0.248 4.588 4.340 0.000 0.000 0.202 184 R C 1.504 177.757 176.300 -0.078 0.000 0.933 184 R CA 0.491 56.501 56.100 -0.151 0.000 1.054 184 R CB -0.316 29.861 30.300 -0.205 0.000 0.985 184 R HN 0.617 nan 8.270 nan 0.000 0.489 185 G N 1.622 110.385 108.800 -0.061 0.000 2.157 185 G HA2 -0.217 3.743 3.960 0.000 0.000 0.239 185 G HA3 -0.217 3.743 3.960 0.000 0.000 0.239 185 G C -0.120 174.769 174.900 -0.019 0.000 0.982 185 G CA -0.302 44.779 45.100 -0.033 0.000 0.650 185 G HN 0.069 nan 8.290 nan 0.000 0.527 186 K N 0.060 120.447 120.400 -0.021 0.000 2.249 186 K HA 0.553 4.873 4.320 0.000 0.000 0.280 186 K C 0.954 177.562 176.600 0.013 0.000 1.033 186 K CA -0.453 55.837 56.287 0.005 0.000 0.946 186 K CB 1.197 33.707 32.500 0.017 0.000 1.005 186 K HN 0.132 nan 8.250 nan 0.000 0.469 187 R N 1.420 121.935 120.500 0.026 0.000 2.517 187 R HA 0.128 4.468 4.340 0.000 0.000 0.265 187 R C 0.012 176.336 176.300 0.040 0.000 0.921 187 R CA 0.177 56.290 56.100 0.023 0.000 1.054 187 R CB 0.670 30.978 30.300 0.014 0.000 1.340 187 R HN 0.453 nan 8.270 nan 0.000 0.551 188 R N 0.913 121.451 120.500 0.064 0.000 2.564 188 R HA 0.473 4.813 4.340 0.000 0.000 0.282 188 R C -0.632 175.754 176.300 0.143 0.000 1.573 188 R CA -0.161 55.994 56.100 0.091 0.000 1.588 188 R CB 0.969 31.320 30.300 0.085 0.000 1.154 188 R HN -0.086 nan 8.270 nan 0.000 0.606 189 I N 1.313 121.989 120.570 0.176 0.000 2.330 189 I HA 0.340 4.510 4.170 0.000 0.000 0.289 189 I C 0.890 177.253 176.117 0.411 0.000 1.001 189 I CA -0.592 60.869 61.300 0.268 0.000 1.193 189 I CB 1.785 39.947 38.000 0.271 0.000 1.345 189 I HN 0.432 nan 8.210 nan 0.000 0.461 190 G N 5.075 114.112 108.800 0.395 0.000 2.477 190 G HA2 0.517 4.477 3.960 0.000 0.000 0.304 190 G HA3 0.517 4.477 3.960 0.000 0.000 0.304 190 G C -1.445 173.648 174.900 0.322 0.000 1.175 190 G CA -0.279 45.092 45.100 0.451 0.000 0.907 190 G HN 0.433 nan 8.290 nan 0.000 0.509 191 F N 0.596 120.543 119.950 -0.005 0.000 2.493 191 F HA 0.601 5.128 4.527 0.000 0.000 0.329 191 F C -1.262 174.494 175.800 -0.073 0.000 1.126 191 F CA -1.190 56.604 58.000 -0.343 0.000 0.937 191 F CB 1.837 40.291 39.000 -0.909 0.000 1.146 191 F HN 0.180 nan 8.300 nan 0.000 0.442 192 L N 5.631 126.517 121.223 -0.563 0.000 2.280 192 L HA 0.665 5.005 4.340 0.000 0.000 0.287 192 L C 0.130 176.608 176.870 -0.652 0.000 1.023 192 L CA -0.632 53.997 54.840 -0.352 0.000 0.819 192 L CB 1.129 43.020 42.059 -0.281 0.000 1.212 192 L HN 0.740 nan 8.230 nan 0.000 0.420 193 G N 2.113 110.803 108.800 -0.183 0.000 2.513 193 G HA2 0.821 4.781 3.960 0.000 0.000 0.317 193 G HA3 0.821 4.781 3.960 0.000 0.000 0.317 193 G C -1.334 173.535 174.900 -0.052 0.000 1.277 193 G CA -0.226 44.830 45.100 -0.074 0.000 0.955 193 G HN 0.800 nan 8.290 nan 0.000 0.484 194 A N 1.097 123.858 122.820 -0.097 0.000 2.479 194 A HA 0.808 5.128 4.320 0.000 0.000 0.296 194 A C 0.605 178.118 177.584 -0.119 0.000 1.121 194 A CA 0.264 52.249 52.037 -0.086 0.000 0.743 194 A CB 1.654 20.600 19.000 -0.091 0.000 1.323 194 A HN 1.462 nan 8.150 nan 0.000 0.415 195 Q N -1.614 118.108 119.800 -0.130 0.000 2.306 195 Q HA -0.262 4.078 4.340 0.000 0.000 0.179 195 Q C 0.354 176.241 176.000 -0.189 0.000 2.892 195 Q CA 2.614 58.289 55.803 -0.213 0.000 0.250 195 Q CB -1.405 27.102 28.738 -0.385 0.000 0.245 195 Q HN 1.776 nan 8.270 nan 0.000 0.415 196 L N 0.985 122.119 121.223 -0.149 0.000 4.089 196 L HA -0.196 4.144 4.340 0.000 0.000 0.408 196 L C -0.042 176.766 176.870 -0.104 0.000 1.184 196 L CA 1.755 56.536 54.840 -0.098 0.000 0.947 196 L CB -2.821 39.198 42.059 -0.067 0.000 2.066 196 L HN 0.764 nan 8.230 nan 0.000 0.851 197 D N -0.526 119.785 120.400 -0.148 0.000 2.352 197 D HA -0.043 4.597 4.640 0.000 0.000 0.238 197 D C 1.093 177.370 176.300 -0.038 0.000 1.286 197 D CA 0.134 54.089 54.000 -0.075 0.000 0.923 197 D CB 0.790 41.574 40.800 -0.027 0.000 1.146 197 D HN 0.429 nan 8.370 nan 0.000 0.471 198 E N 0.031 120.222 120.200 -0.015 0.000 2.086 198 E HA -0.271 4.079 4.350 0.000 0.000 0.200 198 E C 2.058 178.637 176.600 -0.035 0.000 1.012 198 E CA 1.328 57.707 56.400 -0.035 0.000 0.812 198 E CB 0.106 29.778 29.700 -0.047 0.000 0.743 198 E HN 0.375 nan 8.360 nan 0.000 0.453 199 R N 0.087 120.582 120.500 -0.009 0.000 2.115 199 R HA 0.002 4.342 4.340 0.000 0.000 0.230 199 R C 1.324 177.587 176.300 -0.062 0.000 1.111 199 R CA 0.294 56.381 56.100 -0.022 0.000 0.976 199 R CB -0.093 30.226 30.300 0.032 0.000 0.870 199 R HN 0.051 nan 8.270 nan 0.000 0.445 203 R N 1.321 121.792 120.500 -0.048 0.000 2.083 203 R HA -0.075 4.265 4.340 0.000 0.000 0.237 203 R C 2.123 178.476 176.300 0.087 0.000 1.137 203 R CA 1.765 57.870 56.100 0.009 0.000 0.951 203 R CB -0.241 29.969 30.300 -0.151 0.000 0.851 203 R HN 0.096 nan 8.270 nan 0.000 0.434 204 L N 1.267 122.388 121.223 -0.170 0.000 2.042 204 L HA -0.203 4.137 4.340 0.000 0.000 0.210 204 L C 1.318 178.119 176.870 -0.116 0.000 1.076 204 L CA 1.990 56.537 54.840 -0.489 0.000 0.749 204 L CB -0.541 41.045 42.059 -0.788 0.000 0.893 204 L HN 0.161 nan 8.230 nan 0.000 0.432 205 D N -0.250 120.106 120.400 -0.075 0.000 2.123 205 D HA -0.164 4.476 4.640 0.000 0.000 0.196 205 D C 2.105 178.423 176.300 0.031 0.000 0.992 205 D CA 1.547 55.532 54.000 -0.025 0.000 0.833 205 D CB -0.550 40.233 40.800 -0.028 0.000 0.954 205 D HN 0.545 nan 8.370 nan 0.000 0.455 206 G N -0.346 108.501 108.800 0.077 0.000 2.408 206 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 206 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 206 G C 1.592 176.581 174.900 0.148 0.000 1.150 206 G CA 0.708 45.870 45.100 0.105 0.000 0.776 206 G HN 0.368 nan 8.290 nan 0.000 0.542 207 Y N 1.412 121.775 120.300 0.105 0.000 2.181 207 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 207 Y C 2.944 178.878 175.900 0.056 0.000 1.146 207 Y CA 1.874 60.066 58.100 0.153 0.000 1.164 207 Y CB -0.157 38.502 38.460 0.332 0.000 0.982 207 Y HN 0.079 nan 8.280 nan 0.000 0.515 208 R N 0.262 120.737 120.500 -0.041 0.000 2.073 208 R HA -0.147 4.193 4.340 0.000 0.000 0.234 208 R C 2.597 178.809 176.300 -0.146 0.000 1.134 208 R CA 1.331 57.327 56.100 -0.174 0.000 0.952 208 R CB -0.673 29.593 30.300 -0.058 0.000 0.850 208 R HN 0.495 nan 8.270 nan 0.000 0.433 209 A N 1.088 123.868 122.820 -0.066 0.000 1.902 209 A HA -0.105 4.215 4.320 0.000 0.000 0.217 209 A C 2.357 179.907 177.584 -0.057 0.000 1.181 209 A CA 1.632 53.641 52.037 -0.046 0.000 0.623 209 A CB -0.668 18.326 19.000 -0.010 0.000 0.818 209 A HN 0.408 nan 8.150 nan 0.000 0.443 210 A N -0.144 122.641 122.820 -0.058 0.000 1.883 210 A HA -0.082 4.238 4.320 0.000 0.000 0.217 210 A C 2.180 179.703 177.584 -0.102 0.000 1.186 210 A CA 1.592 53.595 52.037 -0.057 0.000 0.624 210 A CB -0.618 18.364 19.000 -0.031 0.000 0.822 210 A HN 0.479 nan 8.150 nan 0.000 0.444 211 L N -0.798 120.309 121.223 -0.193 0.000 2.056 211 L HA -0.161 4.179 4.340 0.000 0.000 0.207 211 L C 2.187 178.981 176.870 -0.126 0.000 1.078 211 L CA 1.272 55.994 54.840 -0.197 0.000 0.749 211 L CB -0.767 41.088 42.059 -0.341 0.000 0.901 211 L HN 0.302 nan 8.230 nan 0.000 0.433 212 D N 0.654 120.984 120.400 -0.117 0.000 2.106 212 D HA -0.214 4.426 4.640 0.000 0.000 0.191 212 D C 2.208 178.475 176.300 -0.054 0.000 0.997 212 D CA 1.763 55.718 54.000 -0.076 0.000 0.834 212 D CB -0.063 40.698 40.800 -0.065 0.000 0.956 212 D HN 0.298 nan 8.370 nan 0.000 0.448 213 A N 0.393 123.184 122.820 -0.048 0.000 2.024 213 A HA -0.024 4.296 4.320 0.000 0.000 0.220 213 A C 2.050 179.616 177.584 -0.031 0.000 1.164 213 A CA 2.062 54.080 52.037 -0.032 0.000 0.643 213 A CB -0.296 18.691 19.000 -0.022 0.000 0.806 213 A HN 0.250 nan 8.150 nan 0.000 0.451 214 A N -1.600 121.196 122.820 -0.041 0.000 2.348 214 A HA 0.404 4.724 4.320 0.000 0.000 0.224 214 A C 0.529 178.092 177.584 -0.035 0.000 1.227 214 A CA 0.803 52.819 52.037 -0.035 0.000 0.885 214 A CB -0.243 18.736 19.000 -0.036 0.000 0.933 214 A HN 0.520 nan 8.150 nan 0.000 0.506 215 D N -2.279 118.096 120.400 -0.041 0.000 2.737 215 D HA -0.170 4.470 4.640 0.000 0.000 0.238 215 D C 0.077 176.353 176.300 -0.039 0.000 1.157 215 D CA 0.961 54.938 54.000 -0.038 0.000 0.694 215 D CB -1.577 39.207 40.800 -0.027 0.000 1.021 215 D HN 0.290 nan 8.370 nan 0.000 0.420 216 C N 1.603 120.870 119.300 -0.055 0.000 3.486 216 C HA 0.256 4.716 4.460 0.000 0.000 0.264 216 C C 0.973 175.923 174.990 -0.067 0.000 1.756 216 C CA -0.631 58.358 59.018 -0.050 0.000 1.764 216 C CB -0.583 27.129 27.740 -0.046 0.000 3.238 216 C HN 0.377 nan 8.230 nan 0.000 0.524 217 R N 2.126 122.578 120.500 -0.081 0.000 2.594 217 R HA 0.303 4.643 4.340 0.000 0.000 0.272 217 R C -0.764 175.504 176.300 -0.053 0.000 1.074 217 R CA 0.793 56.839 56.100 -0.090 0.000 1.105 217 R CB 0.332 30.575 30.300 -0.095 0.000 1.008 217 R HN 0.250 nan 8.270 nan 0.000 0.472 218 D N 1.347 121.721 120.400 -0.044 0.000 2.312 218 D HA 0.118 4.758 4.640 0.000 0.000 0.229 218 D C 0.088 176.351 176.300 -0.062 0.000 1.337 218 D CA -0.246 53.729 54.000 -0.041 0.000 0.964 218 D CB 1.271 42.059 40.800 -0.020 0.000 1.456 218 D HN 0.536 nan 8.370 nan 0.000 0.547 219 A N 2.118 124.891 122.820 -0.079 0.000 2.076 219 A HA 0.031 4.351 4.320 0.000 0.000 0.220 219 A C 2.007 179.466 177.584 -0.208 0.000 1.160 219 A CA 1.844 53.812 52.037 -0.114 0.000 0.653 219 A CB -0.374 18.568 19.000 -0.097 0.000 0.801 219 A HN 0.556 nan 8.150 nan 0.000 0.455 220 G N -0.598 108.087 108.800 -0.191 0.000 2.498 220 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 220 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 220 G C 1.140 175.727 174.900 -0.521 0.000 1.119 220 G CA 0.760 45.701 45.100 -0.265 0.000 0.766 220 G HN 0.481 nan 8.290 nan 0.000 0.552 221 L N 0.082 121.046 121.223 -0.431 0.000 2.685 221 L HA 0.295 4.635 4.340 0.000 0.000 0.233 221 L C 0.180 176.689 176.870 -0.602 0.000 1.173 221 L CA -0.015 54.498 54.840 -0.544 0.000 0.961 221 L CB 0.263 42.312 42.059 -0.018 0.000 1.217 221 L HN 0.155 nan 8.230 nan 0.000 0.478 222 E N 0.488 120.300 120.200 -0.647 0.000 2.129 222 E HA 0.206 4.556 4.350 0.000 0.000 0.268 222 E C -1.201 175.126 176.600 -0.454 0.000 0.900 222 E CA -0.386 55.822 56.400 -0.320 0.000 0.755 222 E CB 1.247 30.858 29.700 -0.147 0.000 1.117 222 E HN 0.119 nan 8.360 nan 0.000 0.410 223 W N 5.429 126.767 121.300 0.064 0.000 2.318 223 W HA 0.382 5.042 4.660 0.000 0.000 0.315 223 W C -0.743 175.795 176.519 0.032 0.000 1.033 223 W CA -0.607 56.754 57.345 0.026 0.000 1.275 223 W CB 0.845 30.303 29.460 -0.003 0.000 1.250 223 W HN 0.290 nan 8.180 nan 0.000 0.421 224 L N 3.669 124.990 121.223 0.163 0.000 2.333 224 L HA 0.400 4.740 4.340 0.000 0.000 0.280 224 L C -0.262 176.650 176.870 0.070 0.000 1.004 224 L CA -0.361 54.540 54.840 0.102 0.000 0.820 224 L CB 1.817 43.901 42.059 0.041 0.000 1.247 224 L HN 0.197 nan 8.230 nan 0.000 0.416 225 D N 4.851 125.276 120.400 0.043 0.000 2.757 225 D HA 0.304 4.944 4.640 0.000 0.000 0.249 225 D C -2.071 174.223 176.300 -0.012 0.000 1.168 225 D CA -1.827 52.184 54.000 0.019 0.000 0.870 225 D CB 3.097 43.907 40.800 0.017 0.000 1.411 225 D HN 0.166 nan 8.370 nan 0.000 0.525 226 P HA -0.059 nan 4.420 nan 0.000 0.237 226 P C 0.093 177.370 177.300 -0.037 0.000 1.178 226 P CA 0.442 63.523 63.100 -0.031 0.000 0.766 226 P CB 0.605 32.293 31.700 -0.020 0.000 0.876 227 Q N 1.018 120.801 119.800 -0.028 0.000 2.454 227 Q HA 0.193 4.533 4.340 0.000 0.000 0.247 227 Q C -2.164 173.811 176.000 -0.041 0.000 1.028 227 Q CA -1.885 53.902 55.803 -0.026 0.000 0.910 227 Q CB -0.672 28.055 28.738 -0.017 0.000 1.276 227 Q HN 0.150 nan 8.270 nan 0.000 0.489 228 P HA -0.069 nan 4.420 nan 0.000 0.269 228 P C -0.701 176.582 177.300 -0.028 0.000 1.215 228 P CA 0.034 63.118 63.100 -0.027 0.000 0.780 228 P CB 0.618 32.333 31.700 0.026 0.000 0.898 229 S N 1.177 116.855 115.700 -0.036 0.000 2.617 229 S HA 0.685 5.155 4.470 0.000 0.000 0.269 229 S C 0.059 174.652 174.600 -0.012 0.000 1.292 229 S CA -0.140 58.038 58.200 -0.037 0.000 1.010 229 S CB 0.239 63.407 63.200 -0.054 0.000 0.944 229 S HN 0.658 nan 8.310 nan 0.000 0.536 235 A N 0.717 123.495 122.820 -0.070 0.000 1.897 235 A HA 0.236 4.556 4.320 0.000 0.000 0.215 235 A C 1.160 178.691 177.584 -0.087 0.000 1.181 235 A CA 1.635 53.630 52.037 -0.070 0.000 0.620 235 A CB -0.383 18.587 19.000 -0.049 0.000 0.821 235 A HN 0.327 nan 8.150 nan 0.000 0.443 239 D N 1.223 121.517 120.400 -0.176 0.000 2.126 239 D HA -0.242 4.398 4.640 0.000 0.000 0.190 239 D C 1.907 178.102 176.300 -0.176 0.000 1.001 239 D CA 2.246 56.161 54.000 -0.142 0.000 0.841 239 D CB -0.137 40.602 40.800 -0.102 0.000 0.949 239 D HN 0.347 nan 8.370 nan 0.000 0.446 240 R N 0.567 120.934 120.500 -0.222 0.000 2.091 240 R HA -0.118 4.223 4.340 0.000 0.000 0.238 240 R C 2.118 178.203 176.300 -0.360 0.000 1.136 240 R CA 1.662 57.621 56.100 -0.234 0.000 0.959 240 R CB -0.219 29.944 30.300 -0.228 0.000 0.856 240 R HN 0.133 nan 8.270 nan 0.000 0.437 241 A N 1.038 123.446 122.820 -0.686 0.000 1.877 241 A HA -0.113 4.207 4.320 0.000 0.000 0.216 241 A C 2.182 179.565 177.584 -0.334 0.000 1.186 241 A CA 1.351 52.790 52.037 -0.997 0.000 0.620 241 A CB -0.526 17.643 19.000 -1.385 0.000 0.822 241 A HN 0.373 nan 8.150 nan 0.000 0.443 242 L N -1.033 120.052 121.223 -0.229 0.000 2.313 242 L HA -0.068 4.272 4.340 0.000 0.000 0.214 242 L C 2.955 179.802 176.870 -0.040 0.000 1.119 242 L CA 0.651 55.438 54.840 -0.088 0.000 0.809 242 L CB -0.550 41.463 42.059 -0.078 0.000 0.933 242 L HN 0.450 nan 8.230 nan 0.000 0.449 243 A N 0.424 123.211 122.820 -0.055 0.000 1.873 243 A HA -0.181 4.139 4.320 0.000 0.000 0.215 243 A C 2.182 179.785 177.584 0.031 0.000 1.186 243 A CA 1.428 53.456 52.037 -0.014 0.000 0.616 243 A CB -0.277 18.709 19.000 -0.023 0.000 0.823 243 A HN 0.407 nan 8.150 nan 0.000 0.442 244 E N -1.235 119.005 120.200 0.066 0.000 2.112 244 E HA -0.022 4.328 4.350 0.000 0.000 0.190 244 E C 0.170 176.871 176.600 0.168 0.000 0.979 244 E CA 0.526 57.015 56.400 0.148 0.000 0.814 244 E CB 0.149 30.018 29.700 0.283 0.000 0.762 244 E HN 0.184 nan 8.360 nan 0.000 0.460 245 R N 0.303 120.914 120.500 0.185 0.000 2.655 245 R HA 0.137 4.477 4.340 0.000 0.000 0.261 245 R C -2.280 174.098 176.300 0.129 0.000 1.624 245 R CA -1.245 54.971 56.100 0.193 0.000 1.655 245 R CB 0.700 31.206 30.300 0.343 0.000 1.356 245 R HN 0.079 nan 8.270 nan 0.000 0.684 246 P HA -0.179 nan 4.420 nan 0.000 0.223 246 P C 0.650 177.984 177.300 0.056 0.000 1.144 246 P CA 1.187 64.316 63.100 0.047 0.000 0.783 246 P CB 0.273 31.992 31.700 0.032 0.000 0.771 247 D N -0.654 119.788 120.400 0.071 0.000 2.348 247 D HA -0.103 4.537 4.640 0.000 0.000 0.216 247 D C 0.632 176.982 176.300 0.083 0.000 0.970 247 D CA -0.016 54.024 54.000 0.066 0.000 0.889 247 D CB -1.295 39.542 40.800 0.061 0.000 0.912 247 D HN 0.086 nan 8.370 nan 0.000 0.524 248 C N 3.070 122.440 119.300 0.117 0.000 2.523 248 C HA -0.007 4.453 4.460 0.000 0.000 0.406 248 C C 1.255 176.303 174.990 0.097 0.000 1.449 248 C CA 0.304 59.407 59.018 0.142 0.000 1.588 248 C CB -0.361 27.501 27.740 0.202 0.000 2.514 248 C HN 0.406 nan 8.230 nan 0.000 0.606 249 D N 3.551 124.008 120.400 0.095 0.000 2.433 249 D HA 0.402 5.042 4.640 0.000 0.000 0.211 249 D C -0.032 176.313 176.300 0.074 0.000 1.114 249 D CA 0.556 54.598 54.000 0.069 0.000 0.837 249 D CB 0.130 40.961 40.800 0.053 0.000 0.984 249 D HN 0.860 nan 8.370 nan 0.000 0.505 250 A N -0.075 122.809 122.820 0.107 0.000 2.605 250 A HA 0.643 4.963 4.320 0.000 0.000 0.294 250 A C -2.015 175.665 177.584 0.159 0.000 1.062 250 A CA -0.815 51.291 52.037 0.116 0.000 0.682 250 A CB 0.982 20.050 19.000 0.114 0.000 1.278 250 A HN 0.110 nan 8.150 nan 0.000 0.410 251 L N 1.584 122.893 121.223 0.144 0.000 2.409 251 L HA 0.530 4.870 4.340 0.000 0.000 0.272 251 L C -1.292 175.695 176.870 0.195 0.000 0.980 251 L CA -0.481 54.448 54.840 0.148 0.000 0.826 251 L CB 1.987 44.078 42.059 0.053 0.000 1.268 251 L HN 0.743 nan 8.230 nan 0.000 0.407 252 F N 4.086 124.041 119.950 0.007 0.000 2.371 252 F HA 0.462 4.989 4.527 -0.000 0.000 0.363 252 F C -0.153 175.450 175.800 -0.328 0.000 1.122 252 F CA -1.362 56.603 58.000 -0.058 0.000 1.129 252 F CB 0.384 39.426 39.000 0.071 0.000 1.173 252 F HN 0.347 nan 8.300 nan 0.000 0.489 253 C N 5.388 124.529 119.300 -0.265 0.000 2.365 253 C HA 0.264 4.724 4.460 0.000 0.000 0.351 253 C C 1.843 176.413 174.990 -0.699 0.000 1.240 253 C CA -0.899 57.790 59.018 -0.547 0.000 2.062 253 C CB 0.142 27.743 27.740 -0.232 0.000 2.387 253 C HN 1.008 nan 8.230 nan 0.000 0.537 254 C N 0.909 119.698 119.300 -0.852 0.000 2.539 254 C HA 0.205 4.665 4.460 0.000 0.000 0.271 254 C C 0.478 175.300 174.990 -0.280 0.000 1.412 254 C CA 0.043 58.621 59.018 -0.732 0.000 1.729 254 C CB -2.359 25.009 27.740 -0.621 0.000 1.739 254 C HN 0.893 nan 8.230 nan 0.000 0.570 255 N N -1.036 117.582 118.700 -0.138 0.000 2.859 255 N HA 0.233 4.973 4.740 0.000 0.000 0.250 255 N C -0.385 175.137 175.510 0.019 0.000 1.341 255 N CA -0.337 52.721 53.050 0.015 0.000 0.881 255 N CB 1.102 39.578 38.487 -0.019 0.000 1.516 255 N HN -0.088 nan 8.380 nan 0.000 0.503 256 D N -0.157 120.275 120.400 0.053 0.000 2.178 256 D HA -0.124 4.516 4.640 0.000 0.000 0.202 256 D C 0.955 177.261 176.300 0.009 0.000 0.974 256 D CA 1.205 55.226 54.000 0.035 0.000 0.841 256 D CB 0.021 40.842 40.800 0.035 0.000 0.953 256 D HN 0.729 nan 8.370 nan 0.000 0.478 257 D N 0.765 121.165 120.400 0.000 0.000 2.097 257 D HA -0.177 4.463 4.640 0.000 0.000 0.195 257 D C 2.297 178.581 176.300 -0.026 0.000 0.989 257 D CA 0.662 54.658 54.000 -0.007 0.000 0.827 257 D CB -0.948 39.850 40.800 -0.003 0.000 0.966 257 D HN 0.243 nan 8.370 nan 0.000 0.456 258 L N 0.406 121.599 121.223 -0.049 0.000 2.012 258 L HA -0.159 4.181 4.340 0.000 0.000 0.210 258 L C 2.835 179.665 176.870 -0.067 0.000 1.073 258 L CA 1.598 56.391 54.840 -0.078 0.000 0.748 258 L CB -0.660 41.320 42.059 -0.132 0.000 0.891 258 L HN 0.130 nan 8.230 nan 0.000 0.431 259 A N 0.004 122.793 122.820 -0.051 0.000 1.930 259 A HA -0.151 4.169 4.320 0.000 0.000 0.217 259 A C 2.188 179.765 177.584 -0.013 0.000 1.175 259 A CA 1.417 53.438 52.037 -0.027 0.000 0.627 259 A CB -0.615 18.390 19.000 0.008 0.000 0.815 259 A HN 0.364 nan 8.150 nan 0.000 0.443 260 I N -0.319 120.248 120.570 -0.005 0.000 2.315 260 I HA -0.172 3.998 4.170 0.000 0.000 0.248 260 I C 2.677 178.790 176.117 -0.007 0.000 1.117 260 I CA 1.039 62.341 61.300 0.003 0.000 1.404 260 I CB -0.513 37.495 38.000 0.014 0.000 1.071 260 I HN 0.386 nan 8.210 nan 0.000 0.419 261 G N 0.475 109.264 108.800 -0.019 0.000 2.418 261 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 261 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 261 G C 1.842 176.721 174.900 -0.035 0.000 1.158 261 G CA 0.846 45.930 45.100 -0.027 0.000 0.771 261 G HN 0.488 nan 8.290 nan 0.000 0.545 262 A N 0.206 122.999 122.820 -0.045 0.000 1.929 262 A HA 0.157 4.477 4.320 0.000 0.000 0.216 262 A C 2.329 179.893 177.584 -0.034 0.000 1.176 262 A CA 1.570 53.575 52.037 -0.053 0.000 0.628 262 A CB -0.393 18.566 19.000 -0.069 0.000 0.816 262 A HN 0.420 nan 8.150 nan 0.000 0.444 263 L N -0.081 121.131 121.223 -0.019 0.000 2.017 263 L HA -0.051 4.289 4.340 0.000 0.000 0.208 263 L C 2.631 179.497 176.870 -0.007 0.000 1.073 263 L CA 2.330 57.165 54.840 -0.007 0.000 0.745 263 L CB -0.871 41.190 42.059 0.003 0.000 0.894 263 L HN 0.321 nan 8.230 nan 0.000 0.432 264 A N -0.556 122.260 122.820 -0.006 0.000 1.930 264 A HA -0.215 4.105 4.320 0.000 0.000 0.217 264 A C 2.418 179.995 177.584 -0.011 0.000 1.175 264 A CA 1.595 53.629 52.037 -0.004 0.000 0.627 264 A CB -0.598 18.401 19.000 -0.001 0.000 0.815 264 A HN 0.474 nan 8.150 nan 0.000 0.443 265 R N 1.203 121.691 120.500 -0.021 0.000 2.081 265 R HA -0.135 4.205 4.340 0.000 0.000 0.235 265 R C 2.413 178.698 176.300 -0.025 0.000 1.131 265 R CA 2.490 58.574 56.100 -0.027 0.000 0.960 265 R CB -0.945 29.331 30.300 -0.041 0.000 0.856 265 R HN 0.580 nan 8.270 nan 0.000 0.436 266 S N -0.185 115.500 115.700 -0.025 0.000 2.383 266 S HA -0.175 4.295 4.470 0.000 0.000 0.229 266 S C 1.734 176.326 174.600 -0.013 0.000 1.030 266 S CA 0.964 59.151 58.200 -0.021 0.000 1.002 266 S CB -0.317 62.872 63.200 -0.018 0.000 0.829 266 S HN 0.351 nan 8.310 nan 0.000 0.467 267 Q N 1.348 121.143 119.800 -0.009 0.000 2.119 267 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 267 Q C 2.410 178.407 176.000 -0.005 0.000 0.972 267 Q CA 1.458 57.258 55.803 -0.004 0.000 0.847 267 Q CB -0.656 28.082 28.738 0.001 0.000 0.903 267 Q HN 0.787 nan 8.270 nan 0.000 0.433 268 Q N 0.153 119.948 119.800 -0.008 0.000 2.124 268 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 268 Q C 1.918 177.912 176.000 -0.010 0.000 0.977 268 Q CA 0.851 56.649 55.803 -0.009 0.000 0.850 268 Q CB -0.065 28.666 28.738 -0.012 0.000 0.901 268 Q HN 0.325 nan 8.270 nan 0.000 0.429 269 L N -0.698 120.518 121.223 -0.013 0.000 2.599 269 L HA 0.128 4.468 4.340 0.000 0.000 0.230 269 L C 1.186 178.051 176.870 -0.009 0.000 1.141 269 L CA 0.357 55.189 54.840 -0.013 0.000 0.877 269 L CB -0.234 41.814 42.059 -0.019 0.000 1.009 269 L HN 0.405 nan 8.230 nan 0.000 0.447 270 G N 1.018 109.814 108.800 -0.007 0.000 2.153 270 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 270 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 270 G C 0.333 175.231 174.900 -0.003 0.000 0.994 270 G CA -0.084 45.014 45.100 -0.004 0.000 0.698 270 G HN 0.320 nan 8.290 nan 0.000 0.521 271 I N 1.116 121.683 120.570 -0.005 0.000 2.752 271 I HA 0.306 4.476 4.170 0.000 0.000 0.287 271 I C 1.286 177.403 176.117 -0.000 0.000 1.188 271 I CA 0.369 61.667 61.300 -0.004 0.000 1.427 271 I CB 0.992 38.987 38.000 -0.007 0.000 1.365 271 I HN 0.330 nan 8.210 nan 0.000 0.585 272 A N 7.407 130.229 122.820 0.002 0.000 2.376 272 A HA 0.455 4.775 4.320 0.000 0.000 0.298 272 A C -0.331 177.257 177.584 0.006 0.000 1.271 272 A CA -0.295 51.744 52.037 0.004 0.000 0.926 272 A CB -0.154 18.848 19.000 0.005 0.000 1.141 272 A HN 0.456 nan 8.150 nan 0.000 0.539 273 V N 6.153 126.071 119.914 0.007 0.000 2.398 273 V HA 0.358 4.478 4.120 0.000 0.000 0.286 273 V C -1.333 174.767 176.094 0.011 0.000 1.026 273 V CA -0.873 61.433 62.300 0.010 0.000 0.868 273 V CB 1.883 33.712 31.823 0.010 0.000 0.982 273 V HN 0.864 nan 8.190 nan 0.000 0.443 274 P HA 0.136 nan 4.420 nan 0.000 0.261 274 P C 0.684 177.992 177.300 0.014 0.000 1.268 274 P CA 0.101 63.212 63.100 0.018 0.000 0.833 274 P CB 0.886 32.599 31.700 0.021 0.000 1.231 275 E N 0.709 120.915 120.200 0.011 0.000 2.049 275 E HA -0.170 4.180 4.350 0.000 0.000 0.198 275 E C 2.274 178.881 176.600 0.011 0.000 1.007 275 E CA 1.336 57.742 56.400 0.009 0.000 0.809 275 E CB -0.490 29.214 29.700 0.007 0.000 0.749 275 E HN 0.093 nan 8.360 nan 0.000 0.450 276 R N -0.346 120.162 120.500 0.012 0.000 2.156 276 R HA 0.179 4.519 4.340 0.000 0.000 0.207 276 R C -0.313 175.998 176.300 0.019 0.000 1.040 276 R CA 0.240 56.349 56.100 0.014 0.000 1.013 276 R CB 0.270 30.576 30.300 0.010 0.000 0.931 276 R HN 0.181 nan 8.270 nan 0.000 0.465 277 L N 0.343 121.578 121.223 0.019 0.000 2.516 277 L HA 0.493 4.833 4.340 0.000 0.000 0.267 277 L C -1.583 175.305 176.870 0.029 0.000 0.957 277 L CA -0.442 54.414 54.840 0.026 0.000 0.860 277 L CB 1.808 43.877 42.059 0.016 0.000 1.265 277 L HN 0.039 nan 8.230 nan 0.000 0.403 278 A N 5.950 128.794 122.820 0.041 0.000 2.310 278 A HA 0.846 5.166 4.320 0.000 0.000 0.299 278 A C -0.656 176.965 177.584 0.063 0.000 1.147 278 A CA -0.372 51.694 52.037 0.048 0.000 0.818 278 A CB 0.438 19.468 19.000 0.050 0.000 1.096 278 A HN 0.676 nan 8.150 nan 0.000 0.495 279 I N 1.121 121.728 120.570 0.061 0.000 2.545 279 I HA 0.637 4.807 4.170 0.000 0.000 0.292 279 I C 0.148 176.318 176.117 0.087 0.000 1.040 279 I CA -0.418 60.922 61.300 0.068 0.000 1.068 279 I CB 2.227 40.249 38.000 0.037 0.000 1.251 279 I HN 0.737 nan 8.210 nan 0.000 0.424 280 A N 3.728 126.625 122.820 0.127 0.000 2.486 280 A HA 0.884 5.204 4.320 0.000 0.000 0.300 280 A C -0.391 177.323 177.584 0.217 0.000 1.048 280 A CA -0.376 51.750 52.037 0.149 0.000 0.696 280 A CB 1.675 20.763 19.000 0.146 0.000 1.278 280 A HN 0.818 nan 8.150 nan 0.000 0.405 281 G N -0.376 108.532 108.800 0.180 0.000 3.008 281 G HA2 0.691 4.651 3.960 0.000 0.000 0.181 281 G HA3 0.691 4.651 3.960 0.000 0.000 0.181 281 G C -1.277 173.837 174.900 0.356 0.000 1.309 281 G CA -0.618 44.606 45.100 0.207 0.000 1.009 281 G HN 0.869 nan 8.290 nan 0.000 0.584 282 F N -0.395 119.608 119.950 0.088 0.000 2.596 282 F HA 0.430 4.957 4.527 -0.000 0.000 0.311 282 F C 0.505 176.322 175.800 0.028 0.000 1.116 282 F CA -0.548 57.511 58.000 0.098 0.000 0.957 282 F CB 2.036 41.119 39.000 0.139 0.000 1.250 282 F HN 0.484 nan 8.300 nan 0.000 0.444 283 N N 1.980 120.519 118.700 -0.268 0.000 2.993 283 N HA -0.188 4.552 4.740 0.000 0.000 0.171 283 N C -0.513 174.909 175.510 -0.147 0.000 1.446 283 N CA 1.218 54.163 53.050 -0.175 0.000 1.542 283 N CB -0.822 37.678 38.487 0.022 0.000 1.042 283 N HN 0.834 nan 8.380 nan 0.000 0.638 284 D N 0.759 121.100 120.400 -0.100 0.000 2.778 284 D HA -0.143 4.497 4.640 0.000 0.000 0.246 284 D C -0.349 175.934 176.300 -0.030 0.000 1.107 284 D CA 0.619 54.578 54.000 -0.069 0.000 0.732 284 D CB -1.256 39.486 40.800 -0.097 0.000 1.055 284 D HN 0.493 nan 8.370 nan 0.000 0.429 285 L N 0.558 121.776 121.223 -0.007 0.000 2.473 285 L HA 0.070 4.410 4.340 0.000 0.000 0.268 285 L C 2.330 179.229 176.870 0.050 0.000 1.215 285 L CA 0.085 54.933 54.840 0.013 0.000 0.823 285 L CB 0.347 42.414 42.059 0.014 0.000 1.099 285 L HN 0.306 nan 8.230 nan 0.000 0.483 286 Q N 2.086 121.929 119.800 0.071 0.000 2.082 286 Q HA -0.198 4.142 4.340 0.000 0.000 0.211 286 Q C -0.817 175.322 176.000 0.232 0.000 1.002 286 Q CA 2.257 58.145 55.803 0.141 0.000 0.868 286 Q CB -0.674 28.126 28.738 0.103 0.000 0.931 286 Q HN 0.576 nan 8.270 nan 0.000 0.414 287 P HA -0.006 nan 4.420 nan 0.000 0.226 287 P C 0.580 177.982 177.300 0.170 0.000 1.153 287 P CA 1.399 64.615 63.100 0.193 0.000 0.777 287 P CB -0.174 31.586 31.700 0.099 0.000 0.794 288 A N 0.988 123.868 122.820 0.099 0.000 1.873 288 A HA -0.206 4.114 4.320 0.000 0.000 0.218 288 A C 2.340 179.924 177.584 0.000 0.000 1.193 288 A CA 2.474 54.535 52.037 0.040 0.000 0.629 288 A CB -1.619 17.386 19.000 0.009 0.000 0.826 288 A HN 0.238 nan 8.150 nan 0.000 0.447 289 A N -2.484 120.302 122.820 -0.057 0.000 2.066 289 A HA -0.006 4.314 4.320 0.000 0.000 0.218 289 A C 1.650 178.995 177.584 -0.399 0.000 1.157 289 A CA 0.953 52.832 52.037 -0.263 0.000 0.670 289 A CB -0.698 18.067 19.000 -0.391 0.000 0.804 289 A HN 0.747 nan 8.150 nan 0.000 0.453 290 W N -0.997 120.297 121.300 -0.010 0.000 3.290 290 W HA 0.262 4.922 4.660 -0.000 0.000 0.287 290 W C 0.538 177.053 176.519 -0.007 0.000 1.288 290 W CA -1.017 56.323 57.345 -0.008 0.000 1.725 290 W CB -0.450 29.005 29.460 -0.008 0.000 1.103 290 W HN 0.062 nan 8.180 nan 0.000 0.670 291 C N 1.077 120.448 119.300 0.118 0.000 2.689 291 C HA 0.288 4.748 4.460 0.000 0.000 0.409 291 C C 1.088 176.107 174.990 0.049 0.000 1.293 291 C CA 0.405 59.469 59.018 0.077 0.000 2.136 291 C CB 0.223 27.987 27.740 0.040 0.000 2.719 291 C HN 0.049 nan 8.230 nan 0.000 0.644 292 T N 4.566 119.148 114.554 0.046 0.000 2.842 292 T HA 0.370 4.720 4.350 0.000 0.000 0.308 292 T C -2.096 172.616 174.700 0.019 0.000 1.041 292 T CA -0.374 61.744 62.100 0.030 0.000 0.964 292 T CB 0.868 69.760 68.868 0.039 0.000 0.972 292 T HN 0.622 nan 8.240 nan 0.000 0.460 293 P HA 0.385 nan 4.420 nan 0.000 0.276 293 P C -2.924 174.371 177.300 -0.008 0.000 1.252 293 P CA -1.966 61.134 63.100 -0.001 0.000 0.802 293 P CB -0.137 31.562 31.700 -0.001 0.000 1.035 294 P HA 0.023 nan 4.420 nan 0.000 0.266 294 P C -0.387 176.892 177.300 -0.034 0.000 1.195 294 P CA 0.062 63.129 63.100 -0.055 0.000 0.768 294 P CB 0.159 31.799 31.700 -0.100 0.000 0.838 295 L N 3.995 125.200 121.223 -0.031 0.000 2.260 295 L HA 0.284 4.624 4.340 0.000 0.000 0.289 295 L C -0.101 176.757 176.870 -0.020 0.000 1.057 295 L CA 0.317 55.150 54.840 -0.011 0.000 0.811 295 L CB 0.068 42.129 42.059 0.004 0.000 1.184 295 L HN 0.240 nan 8.230 nan 0.000 0.429 296 T N 4.155 118.706 114.554 -0.006 0.000 2.916 296 T HA 0.401 4.751 4.350 0.000 0.000 0.303 296 T C 0.152 174.851 174.700 -0.002 0.000 1.025 296 T CA 0.480 62.571 62.100 -0.014 0.000 1.142 296 T CB 0.424 69.303 68.868 0.018 0.000 0.947 296 T HN 0.888 nan 8.240 nan 0.000 0.544 297 T N 1.425 115.957 114.554 -0.038 0.000 2.653 297 T HA 0.474 4.824 4.350 0.000 0.000 0.306 297 T C -1.795 172.839 174.700 -0.111 0.000 1.426 297 T CA -0.555 61.526 62.100 -0.031 0.000 1.008 297 T CB 0.919 69.770 68.868 -0.029 0.000 1.692 297 T HN 0.271 nan 8.240 nan 0.000 0.483 298 V N 2.241 122.031 119.914 -0.207 0.000 2.376 298 V HA 0.735 4.855 4.120 0.000 0.000 0.287 298 V C 0.516 176.369 176.094 -0.402 0.000 1.015 298 V CA -0.745 61.339 62.300 -0.360 0.000 0.834 298 V CB 0.721 32.128 31.823 -0.693 0.000 1.001 298 V HN 1.086 nan 8.190 nan 0.000 0.428 299 A N 4.186 126.856 122.820 -0.250 0.000 2.484 299 A HA 0.539 4.859 4.320 0.000 0.000 0.268 299 A C 0.744 178.151 177.584 -0.294 0.000 1.114 299 A CA 0.077 51.980 52.037 -0.223 0.000 0.780 299 A CB -0.188 18.724 19.000 -0.146 0.000 1.061 299 A HN 0.928 nan 8.150 nan 0.000 0.505 300 T N 1.168 115.516 114.554 -0.344 0.000 2.824 300 T HA 0.599 4.949 4.350 0.000 0.000 0.280 300 T C -2.732 171.828 174.700 -0.234 0.000 0.995 300 T CA -2.080 59.743 62.100 -0.461 0.000 1.009 300 T CB 1.521 70.110 68.868 -0.465 0.000 0.955 300 T HN 0.331 nan 8.240 nan 0.000 0.452 301 P HA 0.323 nan 4.420 nan 0.000 0.225 301 P C 0.655 177.973 177.300 0.030 0.000 1.768 301 P CA -0.490 62.572 63.100 -0.063 0.000 0.943 301 P CB -0.108 31.559 31.700 -0.054 0.000 1.936 302 R N 0.327 120.851 120.500 0.040 0.000 2.092 302 R HA -0.082 4.258 4.340 0.000 0.000 0.231 302 R C 2.291 178.655 176.300 0.107 0.000 1.119 302 R CA 1.115 57.280 56.100 0.108 0.000 0.970 302 R CB -0.202 30.150 30.300 0.087 0.000 0.864 302 R HN 0.227 nan 8.270 nan 0.000 0.440 303 R N 0.802 121.346 120.500 0.074 0.000 2.066 303 R HA -0.133 4.207 4.340 0.000 0.000 0.232 303 R C 1.191 177.552 176.300 0.100 0.000 1.131 303 R CA 1.909 58.056 56.100 0.078 0.000 0.955 303 R CB -0.063 30.271 30.300 0.056 0.000 0.851 303 R HN 0.098 nan 8.270 nan 0.000 0.432 304 D N 0.608 121.071 120.400 0.105 0.000 2.117 304 D HA -0.151 4.489 4.640 0.000 0.000 0.197 304 D C 1.894 178.319 176.300 0.209 0.000 0.987 304 D CA 1.148 55.251 54.000 0.173 0.000 0.829 304 D CB -0.165 40.710 40.800 0.124 0.000 0.961 304 D HN 0.301 nan 8.370 nan 0.000 0.460 305 I N 0.780 121.430 120.570 0.134 0.000 2.151 305 I HA -0.248 3.922 4.170 0.000 0.000 0.243 305 I C 2.460 178.670 176.117 0.155 0.000 1.080 305 I CA 1.548 62.934 61.300 0.143 0.000 1.339 305 I CB -0.494 37.613 38.000 0.179 0.000 1.039 305 I HN 0.062 nan 8.210 nan 0.000 0.409 306 G N 0.093 108.974 108.800 0.136 0.000 2.418 306 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 306 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 306 G C 1.701 176.654 174.900 0.089 0.000 1.158 306 G CA 0.730 45.891 45.100 0.101 0.000 0.771 306 G HN 0.252 nan 8.290 nan 0.000 0.545 307 V N 0.243 120.224 119.914 0.112 0.000 2.358 307 V HA -0.160 3.960 4.120 0.000 0.000 0.246 307 V C 2.477 178.596 176.094 0.041 0.000 1.047 307 V CA 1.722 64.061 62.300 0.066 0.000 1.035 307 V CB -0.592 31.269 31.823 0.063 0.000 0.658 307 V HN 0.471 nan 8.190 nan 0.000 0.452 308 H N -0.267 118.818 119.070 0.025 0.000 2.333 308 H HA -0.015 4.541 4.556 -0.000 0.000 0.302 308 H C 2.394 177.730 175.328 0.014 0.000 1.075 308 H CA 1.420 57.481 56.048 0.023 0.000 1.348 308 H CB -0.052 29.733 29.762 0.039 0.000 1.393 308 H HN 0.461 nan 8.280 nan 0.000 0.509 309 A N 1.474 124.385 122.820 0.151 0.000 1.883 309 A HA -0.170 4.150 4.320 0.000 0.000 0.217 309 A C 2.653 180.243 177.584 0.010 0.000 1.186 309 A CA 1.854 53.934 52.037 0.071 0.000 0.624 309 A CB -0.865 18.170 19.000 0.059 0.000 0.822 309 A HN 0.447 nan 8.150 nan 0.000 0.444 310 A N -0.782 122.036 122.820 -0.004 0.000 1.930 310 A HA -0.109 4.211 4.320 0.000 0.000 0.217 310 A C 2.075 179.616 177.584 -0.073 0.000 1.175 310 A CA 2.131 54.136 52.037 -0.053 0.000 0.627 310 A CB -0.394 18.577 19.000 -0.048 0.000 0.815 310 A HN 0.470 nan 8.150 nan 0.000 0.443 311 K N -0.040 120.327 120.400 -0.054 0.000 2.009 311 K HA -0.079 4.241 4.320 0.000 0.000 0.210 311 K C 2.191 178.758 176.600 -0.054 0.000 1.049 311 K CA 1.591 57.837 56.287 -0.068 0.000 0.929 311 K CB -0.465 31.978 32.500 -0.094 0.000 0.714 311 K HN 0.393 nan 8.250 nan 0.000 0.440 312 A N 0.457 123.263 122.820 -0.024 0.000 1.908 312 A HA -0.166 4.154 4.320 0.000 0.000 0.218 312 A C 2.111 179.673 177.584 -0.037 0.000 1.181 312 A CA 1.628 53.658 52.037 -0.011 0.000 0.627 312 A CB -0.710 18.305 19.000 0.024 0.000 0.818 312 A HN 0.334 nan 8.150 nan 0.000 0.445 313 L N -0.319 120.867 121.223 -0.061 0.000 2.083 313 L HA -0.089 4.251 4.340 0.000 0.000 0.209 313 L C 2.231 179.028 176.870 -0.120 0.000 1.083 313 L CA 1.526 56.311 54.840 -0.091 0.000 0.752 313 L CB -0.336 41.653 42.059 -0.116 0.000 0.899 313 L HN 0.407 nan 8.230 nan 0.000 0.433 314 L N -1.140 119.994 121.223 -0.148 0.000 2.141 314 L HA -0.213 4.127 4.340 0.000 0.000 0.209 314 L C 2.595 179.411 176.870 -0.090 0.000 1.094 314 L CA 1.194 55.927 54.840 -0.177 0.000 0.763 314 L CB -0.531 41.416 42.059 -0.188 0.000 0.908 314 L HN 0.415 nan 8.230 nan 0.000 0.437 315 Q N -0.227 119.537 119.800 -0.060 0.000 2.119 315 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 315 Q C 2.376 178.363 176.000 -0.022 0.000 0.972 315 Q CA 1.101 56.886 55.803 -0.030 0.000 0.847 315 Q CB -0.026 28.700 28.738 -0.020 0.000 0.903 315 Q HN 0.542 nan 8.270 nan 0.000 0.433 316 L N 0.534 121.740 121.223 -0.029 0.000 2.056 316 L HA -0.159 4.181 4.340 0.000 0.000 0.207 316 L C 2.486 179.347 176.870 -0.016 0.000 1.078 316 L CA 0.900 55.729 54.840 -0.019 0.000 0.749 316 L CB -0.495 41.550 42.059 -0.024 0.000 0.901 316 L HN 0.320 nan 8.230 nan 0.000 0.433 317 I N -1.727 118.827 120.570 -0.027 0.000 2.830 317 I HA -0.150 4.020 4.170 0.000 0.000 0.263 317 I C 0.752 176.880 176.117 0.017 0.000 1.230 317 I CA 1.441 62.739 61.300 -0.004 0.000 1.480 317 I CB -0.140 37.858 38.000 -0.004 0.000 1.095 317 I HN 0.068 nan 8.210 nan 0.000 0.455 318 D N 1.512 121.917 120.400 0.009 0.000 2.388 318 D HA 0.260 4.900 4.640 0.000 0.000 0.221 318 D C 1.603 177.911 176.300 0.012 0.000 1.133 318 D CA 0.795 54.806 54.000 0.018 0.000 0.831 318 D CB 0.412 41.223 40.800 0.018 0.000 0.962 318 D HN 0.510 nan 8.370 nan 0.000 0.502 319 G N 0.559 109.364 108.800 0.009 0.000 2.175 319 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 319 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 319 G C 0.473 175.377 174.900 0.007 0.000 0.979 319 G CA 0.238 45.343 45.100 0.008 0.000 0.663 319 G HN 0.236 nan 8.290 nan 0.000 0.533 320 E N -0.083 120.120 120.200 0.005 0.000 2.330 320 E HA 0.599 4.949 4.350 0.000 0.000 0.256 320 E C 0.189 176.792 176.600 0.005 0.000 1.146 320 E CA -0.597 55.806 56.400 0.005 0.000 0.945 320 E CB 0.844 30.546 29.700 0.002 0.000 1.182 320 E HN 0.327 nan 8.360 nan 0.000 0.480 321 E N 0.765 120.970 120.200 0.008 0.000 2.176 321 E HA 0.352 4.702 4.350 0.000 0.000 0.267 321 E C -2.566 174.042 176.600 0.012 0.000 0.893 321 E CA -2.283 54.124 56.400 0.012 0.000 0.761 321 E CB 1.179 30.887 29.700 0.014 0.000 1.133 321 E HN 0.015 nan 8.360 nan 0.000 0.409 322 P HA 0.093 nan 4.420 nan 0.000 0.268 322 P C -0.101 177.216 177.300 0.028 0.000 1.205 322 P CA 0.014 63.127 63.100 0.022 0.000 0.771 322 P CB 1.136 32.854 31.700 0.030 0.000 0.858 323 A N 1.739 124.577 122.820 0.030 0.000 2.024 323 A HA -0.050 4.270 4.320 0.000 0.000 0.220 323 A C 1.162 178.771 177.584 0.041 0.000 1.164 323 A CA 1.669 53.726 52.037 0.033 0.000 0.643 323 A CB -0.432 18.588 19.000 0.034 0.000 0.806 323 A HN 0.543 nan 8.150 nan 0.000 0.451 324 S N -2.430 113.301 115.700 0.052 0.000 2.564 324 S HA 0.569 5.039 4.470 0.000 0.000 0.274 324 S C 0.330 174.964 174.600 0.057 0.000 1.124 324 S CA -0.811 57.421 58.200 0.054 0.000 0.869 324 S CB 1.028 64.265 63.200 0.062 0.000 1.105 324 S HN 0.349 nan 8.310 nan 0.000 0.472 325 R N 1.667 122.198 120.500 0.053 0.000 2.397 325 R HA 0.295 4.635 4.340 0.000 0.000 0.241 325 R C 0.430 176.769 176.300 0.065 0.000 0.914 325 R CA -0.090 56.045 56.100 0.058 0.000 1.071 325 R CB 0.441 30.773 30.300 0.052 0.000 1.116 325 R HN 0.487 nan 8.270 nan 0.000 0.524 326 R N 1.379 121.914 120.500 0.058 0.000 2.734 326 R HA 0.325 4.665 4.340 0.000 0.000 0.268 326 R C -1.568 174.764 176.300 0.053 0.000 1.785 326 R CA -0.111 56.022 56.100 0.056 0.000 1.461 326 R CB 1.266 31.592 30.300 0.045 0.000 1.308 326 R HN 0.046 nan 8.270 nan 0.000 0.586 327 A N 2.829 125.683 122.820 0.058 0.000 2.316 327 A HA 0.181 4.501 4.320 0.000 0.000 0.311 327 A C -0.627 176.978 177.584 0.035 0.000 1.339 327 A CA -0.455 51.606 52.037 0.041 0.000 0.960 327 A CB 0.584 19.607 19.000 0.039 0.000 1.152 327 A HN 0.603 nan 8.150 nan 0.000 0.547 328 D N 3.232 123.657 120.400 0.040 0.000 2.380 328 D HA 0.271 4.911 4.640 0.000 0.000 0.230 328 D C 0.524 176.850 176.300 0.044 0.000 1.154 328 D CA -0.135 53.908 54.000 0.072 0.000 0.859 328 D CB 0.655 41.503 40.800 0.080 0.000 1.045 328 D HN 0.475 nan 8.370 nan 0.000 0.495 329 L N 3.129 124.389 121.223 0.062 0.000 2.592 329 L HA 0.260 4.600 4.340 0.000 0.000 0.227 329 L C 1.560 178.436 176.870 0.010 0.000 1.127 329 L CA 0.036 54.870 54.840 -0.010 0.000 0.884 329 L CB -0.638 41.382 42.059 -0.064 0.000 1.065 329 L HN 0.606 nan 8.230 nan 0.000 0.457 330 G N 1.620 110.476 108.800 0.094 0.000 2.633 330 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 330 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 330 G C -0.461 174.428 174.900 -0.019 0.000 1.310 330 G CA 0.275 45.387 45.100 0.020 0.000 0.914 330 G HN 0.307 nan 8.290 nan 0.000 0.569 331 F N -2.755 117.103 119.950 -0.153 0.000 2.715 331 F HA 0.914 5.441 4.527 -0.000 0.000 0.318 331 F C -0.311 175.370 175.800 -0.198 0.000 1.141 331 F CA -1.144 56.677 58.000 -0.298 0.000 0.950 331 F CB 1.916 40.691 39.000 -0.375 0.000 1.374 331 F HN 0.737 nan 8.300 nan 0.000 0.477 332 R N 2.117 122.593 120.500 -0.040 0.000 2.515 332 R HA 0.532 4.872 4.340 0.000 0.000 0.291 332 R C -1.462 174.819 176.300 -0.033 0.000 1.046 332 R CA -0.713 55.334 56.100 -0.088 0.000 0.914 332 R CB 1.456 31.676 30.300 -0.133 0.000 1.191 332 R HN 0.733 nan 8.270 nan 0.000 0.435 336 R N 0.959 121.427 120.500 -0.054 0.000 3.018 336 R HA 0.599 4.939 4.340 0.000 0.000 0.243 336 R C 0.825 177.119 176.300 -0.011 0.000 1.315 336 R CA -0.974 55.100 56.100 -0.043 0.000 1.039 336 R CB 1.542 31.804 30.300 -0.063 0.000 1.315 336 R HN 0.441 nan 8.270 nan 0.000 0.492 337 R N 0.825 121.314 120.500 -0.018 0.000 2.105 337 R HA -0.133 4.207 4.340 0.000 0.000 0.239 337 R C 1.714 178.021 176.300 0.011 0.000 1.135 337 R CA 2.211 58.308 56.100 -0.004 0.000 0.967 337 R CB -0.227 30.064 30.300 -0.014 0.000 0.861 337 R HN 0.671 nan 8.270 nan 0.000 0.442 338 S N -0.797 114.909 115.700 0.011 0.000 2.584 338 S HA -0.086 4.384 4.470 0.000 0.000 0.240 338 S C 1.353 175.978 174.600 0.041 0.000 0.975 338 S CA 1.215 59.428 58.200 0.022 0.000 0.949 338 S CB 0.042 63.254 63.200 0.020 0.000 0.761 338 S HN 0.466 nan 8.310 nan 0.000 0.536 339 S N -0.935 114.800 115.700 0.057 0.000 2.648 339 S HA 0.297 4.767 4.470 0.000 0.000 0.270 339 S C 1.078 175.727 174.600 0.081 0.000 1.080 339 S CA -0.413 57.838 58.200 0.086 0.000 1.159 339 S CB 0.102 63.399 63.200 0.163 0.000 1.091 339 S HN 0.322 nan 8.310 nan 0.000 0.605 340 E N 1.793 122.035 120.200 0.069 0.000 2.431 340 E HA 0.379 4.729 4.350 0.000 0.000 0.200 340 E C 1.315 177.931 176.600 0.026 0.000 0.995 340 E CA 0.718 57.152 56.400 0.057 0.000 0.915 340 E CB 0.260 29.994 29.700 0.057 0.000 0.930 340 E HN 0.687 nan 8.360 nan 0.000 0.496 341 G N 0.000 108.811 108.800 0.019 0.000 5.446 341 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 341 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 341 G CA 0.000 45.106 45.100 0.009 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925