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 2z5r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL KH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 Q N 0.524 120.317 119.800 -0.012 0.000 2.340 3 Q HA 0.364 4.703 4.340 -0.001 0.000 0.173 3 Q C 0.891 176.878 176.000 -0.022 0.000 0.692 3 Q CA 0.805 56.598 55.803 -0.016 0.000 0.904 3 Q CB 0.188 28.915 28.738 -0.018 0.000 1.228 3 Q HN 0.620 nan 8.270 nan 0.000 0.387 4 I N -1.565 118.985 120.570 -0.032 0.000 4.139 4 I HA 0.395 4.565 4.170 -0.001 0.000 0.335 4 I C 0.616 176.705 176.117 -0.046 0.000 1.327 4 I CA -0.376 60.898 61.300 -0.044 0.000 1.112 4 I CB 0.371 38.335 38.000 -0.060 0.000 1.058 4 I HN -0.114 nan 8.210 nan 0.000 0.396 5 R N 3.059 123.540 120.500 -0.032 0.000 2.449 5 R HA 0.197 4.536 4.340 -0.001 0.000 0.296 5 R C -0.433 175.873 176.300 0.010 0.000 1.047 5 R CA 0.340 56.432 56.100 -0.014 0.000 1.018 5 R CB 0.343 30.655 30.300 0.020 0.000 0.962 5 R HN 0.514 nan 8.270 nan 0.000 0.428 6 Q N 4.012 123.827 119.800 0.023 0.000 2.296 6 Q HA 0.079 4.419 4.340 -0.001 0.000 0.254 6 Q C -1.037 174.999 176.000 0.060 0.000 0.936 6 Q CA -0.493 55.325 55.803 0.026 0.000 0.834 6 Q CB 1.104 29.839 28.738 -0.005 0.000 1.340 6 Q HN 0.819 nan 8.270 nan 0.000 0.428 7 N N 2.352 121.091 118.700 0.065 0.000 2.741 7 N HA -0.265 4.474 4.740 -0.001 0.000 0.250 7 N C -1.999 173.592 175.510 0.136 0.000 1.115 7 N CA 1.005 54.098 53.050 0.072 0.000 0.724 7 N CB -1.033 37.487 38.487 0.054 0.000 1.090 7 N HN 0.623 nan 8.380 nan 0.000 0.558 8 Y N 1.079 121.373 120.300 -0.010 0.000 2.944 8 Y HA 0.421 4.970 4.550 -0.001 0.000 0.335 8 Y C 0.224 176.114 175.900 -0.016 0.000 1.075 8 Y CA -0.573 57.520 58.100 -0.012 0.000 1.240 8 Y CB -0.099 38.351 38.460 -0.018 0.000 1.167 8 Y HN 0.248 nan 8.280 nan 0.000 0.555 9 S N 1.048 116.634 115.700 -0.190 0.000 2.563 9 S HA -0.030 4.439 4.470 -0.001 0.000 0.284 9 S C 1.254 175.690 174.600 -0.274 0.000 1.331 9 S CA 0.146 58.238 58.200 -0.180 0.000 1.047 9 S CB 1.152 64.265 63.200 -0.145 0.000 0.859 9 S HN 0.672 nan 8.310 nan 0.000 0.514 10 T N 2.136 116.601 114.554 -0.149 0.000 2.822 10 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 10 T C 1.288 175.905 174.700 -0.139 0.000 1.064 10 T CA 2.082 64.110 62.100 -0.120 0.000 1.131 10 T CB -0.414 68.417 68.868 -0.061 0.000 0.858 10 T HN 0.765 nan 8.240 nan 0.000 0.483 11 E N 0.287 120.400 120.200 -0.146 0.000 2.086 11 E HA 0.056 4.406 4.350 -0.001 0.000 0.190 11 E C 2.366 178.873 176.600 -0.155 0.000 0.975 11 E CA 0.229 56.558 56.400 -0.119 0.000 0.813 11 E CB -0.479 29.168 29.700 -0.089 0.000 0.768 11 E HN 0.209 nan 8.360 nan 0.000 0.457 12 V N 1.287 121.057 119.914 -0.240 0.000 2.261 12 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 12 V C 2.359 178.257 176.094 -0.327 0.000 1.047 12 V CA 2.202 64.320 62.300 -0.304 0.000 1.015 12 V CB -0.458 31.101 31.823 -0.441 0.000 0.642 12 V HN 0.323 nan 8.190 nan 0.000 0.446 13 E N 0.126 120.043 120.200 -0.470 0.000 2.086 13 E HA -0.334 4.015 4.350 -0.001 0.000 0.205 13 E C 2.168 178.715 176.600 -0.088 0.000 1.027 13 E CA 1.984 58.265 56.400 -0.197 0.000 0.830 13 E CB -0.310 29.332 29.700 -0.096 0.000 0.751 13 E HN 0.574 nan 8.360 nan 0.000 0.456 14 A N 0.663 123.424 122.820 -0.098 0.000 1.930 14 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 14 A C 2.334 179.884 177.584 -0.057 0.000 1.175 14 A CA 1.830 53.828 52.037 -0.066 0.000 0.627 14 A CB -0.653 18.313 19.000 -0.058 0.000 0.815 14 A HN 0.439 nan 8.150 nan 0.000 0.443 15 A N -0.631 122.150 122.820 -0.066 0.000 1.929 15 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 15 A C 2.192 179.756 177.584 -0.034 0.000 1.176 15 A CA 1.473 53.483 52.037 -0.044 0.000 0.628 15 A CB -0.812 18.159 19.000 -0.048 0.000 0.816 15 A HN 0.332 nan 8.150 nan 0.000 0.444 16 V N 1.319 121.210 119.914 -0.039 0.000 2.287 16 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 16 V C 2.309 178.381 176.094 -0.037 0.000 1.053 16 V CA 2.196 64.483 62.300 -0.022 0.000 1.027 16 V CB -1.025 30.817 31.823 0.032 0.000 0.646 16 V HN 0.560 nan 8.190 nan 0.000 0.447 17 N N 0.252 118.919 118.700 -0.054 0.000 2.091 17 N HA -0.208 4.532 4.740 -0.001 0.000 0.193 17 N C 1.943 177.426 175.510 -0.045 0.000 1.021 17 N CA 1.665 54.661 53.050 -0.089 0.000 0.862 17 N CB -0.365 38.052 38.487 -0.116 0.000 1.018 17 N HN 0.527 nan 8.380 nan 0.000 0.429 18 R N 0.031 120.520 120.500 -0.018 0.000 2.090 18 R HA 0.025 4.364 4.340 -0.001 0.000 0.228 18 R C 2.116 178.445 176.300 0.048 0.000 1.110 18 R CA 0.379 56.487 56.100 0.013 0.000 0.973 18 R CB -0.411 29.895 30.300 0.009 0.000 0.869 18 R HN 0.116 nan 8.270 nan 0.000 0.440 19 L N 0.844 122.093 121.223 0.043 0.000 2.083 19 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 19 L C 2.077 179.053 176.870 0.175 0.000 1.083 19 L CA 1.347 56.250 54.840 0.105 0.000 0.752 19 L CB -0.140 41.945 42.059 0.042 0.000 0.899 19 L HN -0.100 nan 8.230 nan 0.000 0.433 20 V N 0.062 120.022 119.914 0.076 0.000 2.343 20 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 20 V C 2.477 178.683 176.094 0.187 0.000 1.051 20 V CA 2.028 64.391 62.300 0.105 0.000 1.036 20 V CB -0.885 30.957 31.823 0.031 0.000 0.654 20 V HN 0.637 nan 8.190 nan 0.000 0.451 21 N N 0.220 119.002 118.700 0.137 0.000 2.120 21 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 21 N C 1.904 177.502 175.510 0.147 0.000 1.024 21 N CA 1.506 54.641 53.050 0.141 0.000 0.852 21 N CB -0.079 38.466 38.487 0.097 0.000 1.003 21 N HN 0.431 nan 8.380 nan 0.000 0.424 22 L N -0.258 121.052 121.223 0.145 0.000 2.093 22 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 22 L C 2.128 179.052 176.870 0.089 0.000 1.085 22 L CA 1.060 55.958 54.840 0.097 0.000 0.755 22 L CB -0.552 41.550 42.059 0.071 0.000 0.904 22 L HN 0.218 nan 8.230 nan 0.000 0.435 23 Y N -0.115 120.229 120.300 0.073 0.000 2.200 23 Y HA -0.224 4.325 4.550 -0.001 0.000 0.290 23 Y C 2.467 178.437 175.900 0.116 0.000 1.137 23 Y CA 1.199 59.361 58.100 0.103 0.000 1.163 23 Y CB -0.098 38.433 38.460 0.118 0.000 0.988 23 Y HN 0.049 nan 8.280 nan 0.000 0.518 24 L N -0.805 120.581 121.223 0.272 0.000 2.093 24 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 24 L C 2.517 179.488 176.870 0.168 0.000 1.085 24 L CA 1.182 56.139 54.840 0.194 0.000 0.755 24 L CB -0.455 41.702 42.059 0.164 0.000 0.904 24 L HN 0.100 nan 8.230 nan 0.000 0.435 25 R N 0.141 120.730 120.500 0.149 0.000 2.096 25 R HA -0.206 4.133 4.340 -0.001 0.000 0.240 25 R C 2.404 178.755 176.300 0.085 0.000 1.139 25 R CA 1.783 57.969 56.100 0.144 0.000 0.952 25 R CB -0.434 29.920 30.300 0.090 0.000 0.854 25 R HN 0.379 nan 8.270 nan 0.000 0.436 26 A N -0.611 122.213 122.820 0.007 0.000 1.908 26 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 26 A C 2.198 179.751 177.584 -0.051 0.000 1.181 26 A CA 2.005 53.965 52.037 -0.128 0.000 0.627 26 A CB -0.970 17.953 19.000 -0.129 0.000 0.818 26 A HN 0.412 nan 8.150 nan 0.000 0.445 27 S N -1.941 113.848 115.700 0.149 0.000 2.359 27 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 27 S C 1.929 176.678 174.600 0.248 0.000 1.039 27 S CA 1.791 60.134 58.200 0.239 0.000 1.042 27 S CB -0.526 62.803 63.200 0.214 0.000 0.915 27 S HN 0.621 nan 8.310 nan 0.000 0.439 28 Y N 2.313 122.648 120.300 0.059 0.000 2.145 28 Y HA -0.111 4.438 4.550 -0.001 0.000 0.286 28 Y C 2.751 178.665 175.900 0.023 0.000 1.145 28 Y CA 1.815 59.950 58.100 0.060 0.000 1.148 28 Y CB -1.318 37.175 38.460 0.056 0.000 0.981 28 Y HN 0.261 nan 8.280 nan 0.000 0.507 29 T N 0.004 114.531 114.554 -0.044 0.000 2.653 29 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 29 T C 1.648 176.128 174.700 -0.367 0.000 1.035 29 T CA 2.119 64.064 62.100 -0.259 0.000 1.154 29 T CB -0.667 67.953 68.868 -0.414 0.000 0.862 29 T HN 0.324 nan 8.240 nan 0.000 0.441 30 Y N 0.658 120.867 120.300 -0.151 0.000 2.293 30 Y HA 0.088 4.638 4.550 -0.001 0.000 0.291 30 Y C 2.098 177.947 175.900 -0.085 0.000 1.137 30 Y CA -0.181 57.809 58.100 -0.184 0.000 1.202 30 Y CB -0.855 37.580 38.460 -0.041 0.000 0.990 30 Y HN 0.137 nan 8.280 nan 0.000 0.537 31 L N -0.891 120.456 121.223 0.207 0.000 1.994 31 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 31 L C 2.625 179.670 176.870 0.292 0.000 1.071 31 L CA 2.152 57.158 54.840 0.276 0.000 0.745 31 L CB -1.137 41.145 42.059 0.372 0.000 0.892 31 L HN 0.152 nan 8.230 nan 0.000 0.431 32 S N -0.718 115.093 115.700 0.185 0.000 2.359 32 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 32 S C 2.043 176.737 174.600 0.156 0.000 1.039 32 S CA 1.649 59.985 58.200 0.226 0.000 1.042 32 S CB -0.489 62.850 63.200 0.232 0.000 0.915 32 S HN 0.384 nan 8.310 nan 0.000 0.439 33 L N 1.704 122.738 121.223 -0.315 0.000 1.990 33 L HA -0.049 4.291 4.340 -0.001 0.000 0.213 33 L C 2.743 179.627 176.870 0.023 0.000 1.072 33 L CA 2.245 56.706 54.840 -0.632 0.000 0.755 33 L CB -2.004 39.281 42.059 -1.290 0.000 0.889 33 L HN 0.506 nan 8.230 nan 0.000 0.432 34 G N -1.700 107.140 108.800 0.067 0.000 2.446 34 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 34 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 34 G C 1.578 176.499 174.900 0.035 0.000 1.168 34 G CA 0.865 46.045 45.100 0.133 0.000 0.771 34 G HN 0.364 nan 8.290 nan 0.000 0.551 35 F N -1.013 119.071 119.950 0.223 0.000 2.367 35 F HA 0.120 4.646 4.527 -0.001 0.000 0.298 35 F C 2.265 178.183 175.800 0.195 0.000 1.094 35 F CA 0.537 58.650 58.000 0.189 0.000 1.409 35 F CB -0.269 38.821 39.000 0.151 0.000 1.064 35 F HN 0.189 nan 8.300 nan 0.000 0.528 36 Y N -0.022 120.426 120.300 0.245 0.000 2.114 36 Y HA -0.303 4.246 4.550 -0.001 0.000 0.282 36 Y C 1.737 177.643 175.900 0.011 0.000 1.165 36 Y CA 1.635 59.797 58.100 0.103 0.000 1.148 36 Y CB -0.838 37.685 38.460 0.105 0.000 0.972 36 Y HN 0.007 nan 8.280 nan 0.000 0.504 37 F N -0.071 119.920 119.950 0.067 0.000 2.802 37 F HA 0.032 4.558 4.527 -0.001 0.000 0.300 37 F C 1.692 177.477 175.800 -0.025 0.000 1.168 37 F CA 1.165 59.146 58.000 -0.031 0.000 1.433 37 F CB -0.220 38.888 39.000 0.180 0.000 1.115 37 F HN 0.140 nan 8.300 nan 0.000 0.582 38 D N -0.311 120.176 120.400 0.144 0.000 2.349 38 D HA 0.025 4.665 4.640 -0.001 0.000 0.214 38 D C 0.771 177.118 176.300 0.079 0.000 1.063 38 D CA 0.102 54.173 54.000 0.118 0.000 0.847 38 D CB 0.195 41.081 40.800 0.143 0.000 0.933 38 D HN 0.014 nan 8.370 nan 0.000 0.513 39 R N 0.761 121.259 120.500 -0.004 0.000 2.694 39 R HA 0.050 4.389 4.340 -0.001 0.000 0.268 39 R C 1.388 177.678 176.300 -0.018 0.000 1.061 39 R CA 0.410 56.496 56.100 -0.022 0.000 1.133 39 R CB 0.571 30.796 30.300 -0.126 0.000 1.020 39 R HN 0.262 nan 8.270 nan 0.000 0.475 40 D N 1.400 121.802 120.400 0.004 0.000 2.219 40 D HA -0.164 4.475 4.640 -0.001 0.000 0.205 40 D C 0.396 176.694 176.300 -0.003 0.000 0.970 40 D CA 1.044 55.050 54.000 0.010 0.000 0.851 40 D CB -0.007 40.804 40.800 0.018 0.000 0.943 40 D HN 0.587 nan 8.370 nan 0.000 0.488 41 D N 0.388 120.775 120.400 -0.023 0.000 2.325 41 D HA 0.005 4.644 4.640 -0.001 0.000 0.225 41 D C 1.578 177.846 176.300 -0.053 0.000 1.096 41 D CA -0.150 53.836 54.000 -0.024 0.000 0.844 41 D CB 0.502 41.292 40.800 -0.017 0.000 0.925 41 D HN 0.254 nan 8.370 nan 0.000 0.513 42 V N 0.079 119.936 119.914 -0.095 0.000 2.950 42 V HA 0.388 4.508 4.120 -0.001 0.000 0.231 42 V C 1.016 177.121 176.094 0.019 0.000 1.205 42 V CA 0.221 62.453 62.300 -0.113 0.000 1.239 42 V CB -0.760 30.792 31.823 -0.451 0.000 1.050 42 V HN 0.319 nan 8.190 nan 0.000 0.498 43 A N 1.063 123.900 122.820 0.030 0.000 2.251 43 A HA -0.194 4.126 4.320 -0.001 0.000 0.283 43 A C -0.237 177.420 177.584 0.123 0.000 1.415 43 A CA 0.809 52.893 52.037 0.078 0.000 0.742 43 A CB -1.858 17.177 19.000 0.058 0.000 1.151 43 A HN 0.493 nan 8.150 nan 0.000 0.354 44 L N 0.842 122.163 121.223 0.163 0.000 2.462 44 L HA 0.259 4.598 4.340 -0.001 0.000 0.255 44 L C 1.253 178.162 176.870 0.065 0.000 1.076 44 L CA -0.459 54.457 54.840 0.127 0.000 0.920 44 L CB 0.922 43.098 42.059 0.195 0.000 1.214 44 L HN 0.694 nan 8.230 nan 0.000 0.472 45 E N 1.780 121.996 120.200 0.027 0.000 2.085 45 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 45 E C 2.007 178.579 176.600 -0.047 0.000 0.994 45 E CA 1.419 57.822 56.400 0.003 0.000 0.801 45 E CB 0.111 29.809 29.700 -0.004 0.000 0.743 45 E HN 0.861 nan 8.360 nan 0.000 0.453 46 G N 0.850 109.587 108.800 -0.106 0.000 2.475 46 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 46 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 46 G C 1.692 176.468 174.900 -0.206 0.000 1.125 46 G CA 0.978 45.972 45.100 -0.176 0.000 0.755 46 G HN 0.138 nan 8.290 nan 0.000 0.565 47 V N 0.086 119.870 119.914 -0.217 0.000 2.379 47 V HA -0.129 3.990 4.120 -0.001 0.000 0.243 47 V C 2.908 178.971 176.094 -0.052 0.000 1.035 47 V CA 1.230 63.335 62.300 -0.325 0.000 1.035 47 V CB -0.582 30.850 31.823 -0.652 0.000 0.673 47 V HN 0.590 nan 8.190 nan 0.000 0.457 48 C N 1.214 120.573 119.300 0.099 0.000 2.385 48 C HA -0.328 4.131 4.460 -0.001 0.000 0.275 48 C C 3.036 178.062 174.990 0.061 0.000 1.199 48 C CA 2.519 61.640 59.018 0.172 0.000 1.782 48 C CB -1.360 26.439 27.740 0.099 0.000 2.068 48 C HN 0.765 nan 8.230 nan 0.000 0.471 49 H N -2.238 116.826 119.070 -0.010 0.000 2.525 49 H HA 0.150 4.706 4.556 -0.001 0.000 0.275 49 H C 1.800 177.091 175.328 -0.062 0.000 0.984 49 H CA 1.027 57.051 56.048 -0.041 0.000 1.264 49 H CB -0.810 28.924 29.762 -0.047 0.000 1.432 49 H HN 0.726 nan 8.280 nan 0.000 0.549 50 F N 0.778 120.554 119.950 -0.290 0.000 2.134 50 F HA -0.032 4.494 4.527 -0.001 0.000 0.299 50 F C 1.669 177.209 175.800 -0.434 0.000 1.097 50 F CA 1.527 59.280 58.000 -0.412 0.000 1.264 50 F CB -0.585 38.051 39.000 -0.606 0.000 1.001 50 F HN 0.332 nan 8.300 nan 0.000 0.479 51 F N 0.282 120.081 119.950 -0.252 0.000 2.604 51 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 51 F C 2.585 178.230 175.800 -0.259 0.000 1.131 51 F CA 0.601 58.396 58.000 -0.340 0.000 1.457 51 F CB -0.719 38.243 39.000 -0.064 0.000 1.095 51 F HN -0.030 nan 8.300 nan 0.000 0.574 52 R N 0.377 120.851 120.500 -0.043 0.000 2.339 52 R HA -0.014 4.326 4.340 -0.001 0.000 0.199 52 R C 1.374 177.651 176.300 -0.039 0.000 1.018 52 R CA 1.673 57.751 56.100 -0.037 0.000 1.036 52 R CB -0.703 29.561 30.300 -0.059 0.000 0.899 52 R HN 0.354 nan 8.270 nan 0.000 0.473 53 E N -1.964 118.174 120.200 -0.103 0.000 2.512 53 E HA 0.011 4.360 4.350 -0.001 0.000 0.281 53 E C 1.751 178.222 176.600 -0.215 0.000 1.098 53 E CA 0.631 56.937 56.400 -0.157 0.000 2.055 53 E CB -0.883 28.697 29.700 -0.200 0.000 2.653 53 E HN 0.192 nan 8.360 nan 0.000 1.080 54 L N 1.776 122.758 121.223 -0.400 0.000 2.402 54 L HA -0.409 3.931 4.340 -0.001 0.000 0.240 54 L C 2.512 179.260 176.870 -0.205 0.000 1.135 54 L CA 3.082 57.590 54.840 -0.553 0.000 0.830 54 L CB -1.448 39.853 42.059 -1.263 0.000 0.988 54 L HN 0.338 nan 8.230 nan 0.000 0.428 55 A N -0.682 122.121 122.820 -0.027 0.000 1.908 55 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 55 A C 2.400 180.054 177.584 0.118 0.000 1.181 55 A CA 2.686 54.827 52.037 0.173 0.000 0.627 55 A CB -1.022 18.097 19.000 0.197 0.000 0.818 55 A HN 0.592 nan 8.150 nan 0.000 0.445 56 E N -0.115 120.114 120.200 0.048 0.000 2.077 56 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 56 E C 1.802 178.437 176.600 0.059 0.000 0.989 56 E CA 1.799 58.227 56.400 0.048 0.000 0.800 56 E CB -0.672 29.036 29.700 0.013 0.000 0.746 56 E HN 0.773 nan 8.360 nan 0.000 0.452 57 E N -0.340 119.879 120.200 0.031 0.000 2.077 57 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 57 E C 2.242 178.940 176.600 0.164 0.000 0.989 57 E CA 1.471 57.903 56.400 0.053 0.000 0.800 57 E CB 0.053 29.751 29.700 -0.003 0.000 0.746 57 E HN 0.288 nan 8.360 nan 0.000 0.452 58 K N 0.084 120.610 120.400 0.211 0.000 2.057 58 K HA -0.030 4.289 4.320 -0.001 0.000 0.206 58 K C 2.013 178.830 176.600 0.361 0.000 1.050 58 K CA 0.959 57.461 56.287 0.359 0.000 0.935 58 K CB -0.194 32.493 32.500 0.312 0.000 0.715 58 K HN -0.021 nan 8.250 nan 0.000 0.439 59 R N 1.057 121.697 120.500 0.234 0.000 2.091 59 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 59 R C 1.629 178.020 176.300 0.151 0.000 1.136 59 R CA 1.837 58.047 56.100 0.184 0.000 0.959 59 R CB -0.065 30.315 30.300 0.133 0.000 0.856 59 R HN 0.288 nan 8.270 nan 0.000 0.437 60 E N -0.983 119.290 120.200 0.121 0.000 2.110 60 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 60 E C 1.905 178.554 176.600 0.083 0.000 0.988 60 E CA 1.048 57.493 56.400 0.076 0.000 0.804 60 E CB -0.259 29.459 29.700 0.029 0.000 0.745 60 E HN 0.551 nan 8.360 nan 0.000 0.458 61 G N 1.411 110.304 108.800 0.155 0.000 2.476 61 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 61 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 61 G C 1.701 176.602 174.900 0.001 0.000 1.164 61 G CA 1.070 46.264 45.100 0.157 0.000 0.768 61 G HN 0.378 nan 8.290 nan 0.000 0.560 62 A N 0.702 123.556 122.820 0.056 0.000 1.898 62 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 62 A C 2.164 179.800 177.584 0.088 0.000 1.181 62 A CA 1.909 53.977 52.037 0.051 0.000 0.620 62 A CB -0.424 18.684 19.000 0.180 0.000 0.819 62 A HN 0.463 nan 8.150 nan 0.000 0.442 63 E N -0.488 119.775 120.200 0.106 0.000 2.070 63 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 63 E C 2.309 178.967 176.600 0.097 0.000 1.004 63 E CA 1.491 57.948 56.400 0.095 0.000 0.805 63 E CB -0.175 29.569 29.700 0.073 0.000 0.744 63 E HN 0.517 nan 8.360 nan 0.000 0.451 64 R N 0.434 121.009 120.500 0.124 0.000 2.083 64 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 64 R C 2.433 178.932 176.300 0.332 0.000 1.137 64 R CA 1.107 57.329 56.100 0.203 0.000 0.951 64 R CB -0.330 30.057 30.300 0.145 0.000 0.851 64 R HN 0.144 nan 8.270 nan 0.000 0.434 65 L N 0.190 121.589 121.223 0.294 0.000 2.012 65 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 65 L C 2.272 179.170 176.870 0.046 0.000 1.073 65 L CA 1.329 56.264 54.840 0.159 0.000 0.748 65 L CB -0.505 41.522 42.059 -0.053 0.000 0.891 65 L HN 0.198 nan 8.230 nan 0.000 0.431 66 L N -0.222 121.028 121.223 0.046 0.000 2.046 66 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 66 L C 2.742 179.603 176.870 -0.014 0.000 1.077 66 L CA 1.395 56.247 54.840 0.020 0.000 0.747 66 L CB -0.471 41.641 42.059 0.089 0.000 0.896 66 L HN 0.253 nan 8.230 nan 0.000 0.432 67 K N 0.017 120.415 120.400 -0.004 0.000 2.057 67 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 67 K C 2.291 178.815 176.600 -0.126 0.000 1.050 67 K CA 1.301 57.564 56.287 -0.040 0.000 0.935 67 K CB -0.102 32.391 32.500 -0.011 0.000 0.715 67 K HN 0.140 nan 8.250 nan 0.000 0.439 68 M N 1.350 120.828 119.600 -0.202 0.000 2.065 68 M HA -0.262 4.218 4.480 -0.001 0.000 0.259 68 M C 2.255 178.363 176.300 -0.320 0.000 1.069 68 M CA 2.098 57.151 55.300 -0.412 0.000 1.110 68 M CB -0.538 31.574 32.600 -0.813 0.000 1.328 68 M HN 0.291 nan 8.290 nan 0.000 0.405 69 Q N 0.877 120.549 119.800 -0.213 0.000 2.096 69 Q HA -0.229 4.111 4.340 -0.001 0.000 0.208 69 Q C 1.563 177.408 176.000 -0.258 0.000 0.993 69 Q CA 2.635 58.318 55.803 -0.201 0.000 0.862 69 Q CB -0.353 28.348 28.738 -0.062 0.000 0.915 69 Q HN 0.547 nan 8.270 nan 0.000 0.416 70 N N -0.154 118.446 118.700 -0.166 0.000 2.120 70 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 70 N C 1.635 177.041 175.510 -0.174 0.000 1.024 70 N CA 1.487 54.455 53.050 -0.136 0.000 0.852 70 N CB -0.216 38.226 38.487 -0.074 0.000 1.003 70 N HN 0.442 nan 8.380 nan 0.000 0.424 71 Q N -0.142 119.542 119.800 -0.194 0.000 2.181 71 Q HA -0.028 4.311 4.340 -0.001 0.000 0.205 71 Q C 1.111 176.968 176.000 -0.239 0.000 0.980 71 Q CA 0.977 56.665 55.803 -0.191 0.000 0.862 71 Q CB 0.101 28.735 28.738 -0.174 0.000 0.905 71 Q HN 0.169 nan 8.270 nan 0.000 0.429 72 R N -0.907 119.370 120.500 -0.372 0.000 2.310 72 R HA 0.092 4.431 4.340 -0.001 0.000 0.202 72 R C 1.046 177.097 176.300 -0.414 0.000 0.933 72 R CA 0.723 56.534 56.100 -0.482 0.000 1.054 72 R CB 0.319 30.008 30.300 -1.018 0.000 0.985 72 R HN 0.433 nan 8.270 nan 0.000 0.489 73 G N 0.115 108.741 108.800 -0.290 0.000 2.159 73 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.256 73 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.256 73 G C 0.597 175.419 174.900 -0.130 0.000 0.977 73 G CA 0.201 45.201 45.100 -0.166 0.000 0.652 73 G HN 0.596 nan 8.290 nan 0.000 0.531 74 G N -0.482 108.176 108.800 -0.236 0.000 2.651 74 G HA2 0.585 4.544 3.960 -0.001 0.000 0.260 74 G HA3 0.585 4.544 3.960 -0.001 0.000 0.260 74 G C 0.098 174.992 174.900 -0.010 0.000 1.216 74 G CA 0.172 45.268 45.100 -0.006 0.000 0.913 74 G HN 1.164 nan 8.290 nan 0.000 0.535 75 R N -0.501 120.016 120.500 0.028 0.000 2.435 75 R HA 0.581 4.920 4.340 -0.001 0.000 0.308 75 R C -0.010 176.258 176.300 -0.053 0.000 0.975 75 R CA -0.157 55.937 56.100 -0.010 0.000 0.867 75 R CB 0.782 31.083 30.300 0.002 0.000 1.171 75 R HN 0.692 nan 8.270 nan 0.000 0.470 76 A N 4.363 127.124 122.820 -0.098 0.000 2.566 76 A HA 0.310 4.630 4.320 -0.001 0.000 0.245 76 A C -0.741 176.644 177.584 -0.331 0.000 1.056 76 A CA 0.140 52.012 52.037 -0.275 0.000 0.757 76 A CB -0.072 18.761 19.000 -0.279 0.000 0.979 76 A HN 0.687 nan 8.150 nan 0.000 0.508 77 L N 3.263 124.221 121.223 -0.442 0.000 2.381 77 L HA 0.689 5.029 4.340 -0.001 0.000 0.274 77 L C -1.021 175.594 176.870 -0.425 0.000 0.988 77 L CA -0.035 54.630 54.840 -0.292 0.000 0.824 77 L CB 1.335 43.318 42.059 -0.127 0.000 1.263 77 L HN 0.630 nan 8.230 nan 0.000 0.410 78 F N 2.841 122.801 119.950 0.017 0.000 2.458 78 F HA 0.649 5.175 4.527 -0.001 0.000 0.330 78 F C 0.330 176.140 175.800 0.016 0.000 1.082 78 F CA -0.444 57.567 58.000 0.017 0.000 0.995 78 F CB 1.602 40.609 39.000 0.013 0.000 1.170 78 F HN 0.357 nan 8.300 nan 0.000 0.478 79 Q N 0.756 120.678 119.800 0.204 0.000 2.445 79 Q HA 0.294 4.633 4.340 -0.001 0.000 0.281 79 Q C -1.183 174.886 176.000 0.115 0.000 1.101 79 Q CA -1.008 54.867 55.803 0.121 0.000 0.833 79 Q CB 1.412 30.196 28.738 0.077 0.000 1.416 79 Q HN 0.499 nan 8.270 nan 0.000 0.451 80 D N 0.905 121.352 120.400 0.079 0.000 2.478 80 D HA 0.054 4.693 4.640 -0.001 0.000 0.234 80 D C -0.196 176.150 176.300 0.076 0.000 1.154 80 D CA 0.539 54.578 54.000 0.065 0.000 0.874 80 D CB 0.572 41.404 40.800 0.054 0.000 1.198 80 D HN 0.213 nan 8.370 nan 0.000 0.455 81 L N 2.985 124.251 121.223 0.071 0.000 2.262 81 L HA 0.106 4.445 4.340 -0.001 0.000 0.288 81 L C 0.405 177.367 176.870 0.154 0.000 1.035 81 L CA -0.921 53.982 54.840 0.105 0.000 0.820 81 L CB 0.927 43.027 42.059 0.068 0.000 1.204 81 L HN 0.115 nan 8.230 nan 0.000 0.424 82 Q N 3.656 123.538 119.800 0.136 0.000 2.364 82 Q HA 0.080 4.419 4.340 -0.001 0.000 0.267 82 Q C -0.083 176.023 176.000 0.178 0.000 0.999 82 Q CA -0.143 55.736 55.803 0.126 0.000 0.886 82 Q CB 0.650 29.431 28.738 0.072 0.000 1.243 82 Q HN 0.508 nan 8.270 nan 0.000 0.415 83 K N 1.369 121.842 120.400 0.122 0.000 2.276 83 K HA 0.311 4.630 4.320 -0.001 0.000 0.259 83 K C -2.301 174.249 176.600 -0.083 0.000 1.001 83 K CA -1.390 54.896 56.287 -0.002 0.000 0.927 83 K CB -0.358 32.130 32.500 -0.019 0.000 0.969 83 K HN 0.176 nan 8.250 nan 0.000 0.490 84 P HA -0.070 nan 4.420 nan 0.000 0.271 84 P C 0.235 177.523 177.300 -0.021 0.000 1.233 84 P CA -0.209 62.869 63.100 -0.036 0.000 0.789 84 P CB 0.666 32.413 31.700 0.078 0.000 0.951 85 S N -0.943 114.782 115.700 0.042 0.000 2.555 85 S HA -0.041 4.428 4.470 -0.001 0.000 0.230 85 S C 0.539 174.961 174.600 -0.296 0.000 0.978 85 S CA 0.593 58.744 58.200 -0.081 0.000 0.934 85 S CB -0.432 62.756 63.200 -0.020 0.000 0.766 85 S HN 0.506 nan 8.310 nan 0.000 0.533 86 Q N -0.613 118.833 119.800 -0.590 0.000 2.416 86 Q HA 0.418 4.757 4.340 -0.001 0.000 0.281 86 Q C -0.767 174.700 176.000 -0.889 0.000 1.067 86 Q CA -0.589 54.644 55.803 -0.951 0.000 0.809 86 Q CB 2.072 29.812 28.738 -1.664 0.000 1.418 86 Q HN 0.020 nan 8.270 nan 0.000 0.411 87 D N 0.247 120.247 120.400 -0.667 0.000 2.323 87 D HA 0.010 4.649 4.640 -0.001 0.000 0.218 87 D C -0.429 175.536 176.300 -0.558 0.000 0.973 87 D CA 0.862 54.593 54.000 -0.449 0.000 0.890 87 D CB 0.695 41.344 40.800 -0.251 0.000 1.011 87 D HN 0.434 nan 8.370 nan 0.000 0.499 88 E N -0.267 119.505 120.200 -0.714 0.000 2.212 88 E HA 0.236 4.585 4.350 -0.001 0.000 0.268 88 E C -0.270 175.647 176.600 -1.138 0.000 0.902 88 E CA -0.618 55.299 56.400 -0.805 0.000 0.779 88 E CB 1.444 30.925 29.700 -0.365 0.000 1.172 88 E HN 0.109 nan 8.360 nan 0.000 0.409 89 W N 1.444 121.900 121.300 -1.405 0.000 3.127 89 W HA 0.278 4.938 4.660 -0.000 0.000 0.344 89 W C 1.233 177.515 176.519 -0.395 0.000 1.151 89 W CA 0.456 57.313 57.345 -0.813 0.000 1.765 89 W CB 0.702 29.736 29.460 -0.710 0.000 1.085 89 W HN 1.023 nan 8.180 nan 0.000 0.596 90 G N 1.147 109.864 108.800 -0.139 0.000 2.556 90 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.283 90 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.283 90 G C 0.408 175.482 174.900 0.290 0.000 1.177 90 G CA 0.666 45.835 45.100 0.114 0.000 0.978 90 G HN 0.267 nan 8.290 nan 0.000 0.554 91 T N -3.133 111.595 114.554 0.289 0.000 2.897 91 T HA 0.605 4.954 4.350 -0.001 0.000 0.278 91 T C 1.559 176.561 174.700 0.503 0.000 0.981 91 T CA 0.901 63.221 62.100 0.366 0.000 0.973 91 T CB 1.226 70.225 68.868 0.219 0.000 1.092 91 T HN 0.951 nan 8.240 nan 0.000 0.543 92 T N 0.855 115.688 114.554 0.464 0.000 2.699 92 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 92 T C 1.829 176.655 174.700 0.210 0.000 1.036 92 T CA 1.063 63.344 62.100 0.303 0.000 1.147 92 T CB -0.478 68.443 68.868 0.089 0.000 0.862 92 T HN 0.470 nan 8.240 nan 0.000 0.446 93 L N 1.018 122.317 121.223 0.127 0.000 1.989 93 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 93 L C 2.289 179.247 176.870 0.146 0.000 1.071 93 L CA 1.943 56.827 54.840 0.074 0.000 0.749 93 L CB -0.549 41.532 42.059 0.037 0.000 0.890 93 L HN 0.269 nan 8.230 nan 0.000 0.431 94 D N -0.130 120.385 120.400 0.192 0.000 2.117 94 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 94 D C 2.115 178.572 176.300 0.260 0.000 0.987 94 D CA 1.474 55.591 54.000 0.195 0.000 0.829 94 D CB 0.027 40.938 40.800 0.185 0.000 0.961 94 D HN 0.442 nan 8.370 nan 0.000 0.460 95 A N 0.750 123.788 122.820 0.364 0.000 1.902 95 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 95 A C 2.169 179.964 177.584 0.352 0.000 1.181 95 A CA 1.587 53.861 52.037 0.396 0.000 0.623 95 A CB -0.469 18.928 19.000 0.663 0.000 0.818 95 A HN 0.159 nan 8.150 nan 0.000 0.443 96 M N -0.329 119.475 119.600 0.340 0.000 2.319 96 M HA -0.011 4.468 4.480 -0.001 0.000 0.265 96 M C 1.766 178.203 176.300 0.228 0.000 1.068 96 M CA 1.421 56.913 55.300 0.320 0.000 1.118 96 M CB -0.173 32.550 32.600 0.205 0.000 1.395 96 M HN 0.343 nan 8.290 nan 0.000 0.435 97 K N -0.299 120.207 120.400 0.176 0.000 2.001 97 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 97 K C 2.042 178.725 176.600 0.139 0.000 1.048 97 K CA 1.489 57.857 56.287 0.134 0.000 0.932 97 K CB -0.570 31.995 32.500 0.108 0.000 0.715 97 K HN 0.396 nan 8.250 nan 0.000 0.437 98 A N 1.814 124.733 122.820 0.163 0.000 1.940 98 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 98 A C 2.416 180.055 177.584 0.091 0.000 1.176 98 A CA 1.999 54.123 52.037 0.145 0.000 0.631 98 A CB -0.699 18.452 19.000 0.252 0.000 0.814 98 A HN 0.367 nan 8.150 nan 0.000 0.446 99 A N -0.388 122.522 122.820 0.149 0.000 1.933 99 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 99 A C 2.137 179.835 177.584 0.191 0.000 1.175 99 A CA 1.491 53.662 52.037 0.223 0.000 0.628 99 A CB -0.505 18.804 19.000 0.515 0.000 0.814 99 A HN 0.498 nan 8.150 nan 0.000 0.444 100 I N -0.625 120.046 120.570 0.168 0.000 2.233 100 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 100 I C 2.346 178.511 176.117 0.080 0.000 1.093 100 I CA 0.901 62.273 61.300 0.121 0.000 1.380 100 I CB -0.201 37.863 38.000 0.107 0.000 1.067 100 I HN 0.147 nan 8.210 nan 0.000 0.413 101 V N 0.883 120.840 119.914 0.071 0.000 2.317 101 V HA -0.320 3.799 4.120 -0.001 0.000 0.251 101 V C 2.391 178.502 176.094 0.028 0.000 1.065 101 V CA 2.035 64.363 62.300 0.047 0.000 1.049 101 V CB -0.617 31.235 31.823 0.048 0.000 0.651 101 V HN 0.392 nan 8.190 nan 0.000 0.450 102 L N -0.146 121.089 121.223 0.021 0.000 2.027 102 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 102 L C 2.480 179.341 176.870 -0.015 0.000 1.074 102 L CA 1.909 56.734 54.840 -0.025 0.000 0.745 102 L CB -0.698 41.301 42.059 -0.101 0.000 0.898 102 L HN 0.237 nan 8.230 nan 0.000 0.433 103 E N 0.015 120.237 120.200 0.037 0.000 2.152 103 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 103 E C 2.169 178.781 176.600 0.020 0.000 0.983 103 E CA 0.889 57.310 56.400 0.035 0.000 0.818 103 E CB -0.136 29.613 29.700 0.082 0.000 0.758 103 E HN 0.546 nan 8.360 nan 0.000 0.467 104 K N 0.851 121.268 120.400 0.029 0.000 2.063 104 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 104 K C 2.356 178.963 176.600 0.012 0.000 1.048 104 K CA 1.707 58.008 56.287 0.023 0.000 0.928 104 K CB -0.199 32.317 32.500 0.027 0.000 0.713 104 K HN 0.098 nan 8.250 nan 0.000 0.442 105 S N 0.804 116.506 115.700 0.002 0.000 2.402 105 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 105 S C 1.953 176.544 174.600 -0.016 0.000 1.021 105 S CA 0.686 58.884 58.200 -0.004 0.000 0.974 105 S CB -0.196 62.999 63.200 -0.008 0.000 0.800 105 S HN 0.060 nan 8.310 nan 0.000 0.484 106 L N 2.712 123.907 121.223 -0.047 0.000 2.093 106 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 106 L C 2.456 179.330 176.870 0.007 0.000 1.085 106 L CA 1.639 56.432 54.840 -0.078 0.000 0.755 106 L CB -1.669 40.259 42.059 -0.219 0.000 0.904 106 L HN 0.409 nan 8.230 nan 0.000 0.435 107 N N -0.774 117.939 118.700 0.022 0.000 2.120 107 N HA -0.239 4.501 4.740 -0.001 0.000 0.188 107 N C 1.895 177.431 175.510 0.043 0.000 1.024 107 N CA 1.181 54.262 53.050 0.051 0.000 0.852 107 N CB -0.029 38.484 38.487 0.043 0.000 1.003 107 N HN 0.241 nan 8.380 nan 0.000 0.424 108 Q N 0.078 119.895 119.800 0.029 0.000 2.124 108 Q HA 0.071 4.410 4.340 -0.001 0.000 0.202 108 Q C 1.758 177.778 176.000 0.033 0.000 0.977 108 Q CA 1.859 57.678 55.803 0.027 0.000 0.850 108 Q CB -0.641 28.108 28.738 0.019 0.000 0.901 108 Q HN 0.443 nan 8.270 nan 0.000 0.429 109 A N -0.404 122.437 122.820 0.036 0.000 1.968 109 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 109 A C 2.044 179.659 177.584 0.052 0.000 1.169 109 A CA 0.964 53.025 52.037 0.041 0.000 0.638 109 A CB -0.522 18.505 19.000 0.045 0.000 0.812 109 A HN 0.431 nan 8.150 nan 0.000 0.446 110 L N -0.920 120.343 121.223 0.067 0.000 2.027 110 L HA -0.163 4.176 4.340 -0.001 0.000 0.206 110 L C 2.370 179.288 176.870 0.080 0.000 1.074 110 L CA 0.644 55.525 54.840 0.069 0.000 0.745 110 L CB -0.494 41.624 42.059 0.099 0.000 0.898 110 L HN 0.267 nan 8.230 nan 0.000 0.433 111 L N -0.211 121.052 121.223 0.067 0.000 2.012 111 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 111 L C 2.206 179.120 176.870 0.073 0.000 1.073 111 L CA 1.738 56.615 54.840 0.061 0.000 0.748 111 L CB -1.136 40.941 42.059 0.030 0.000 0.891 111 L HN 0.252 nan 8.230 nan 0.000 0.431 112 D N -1.001 119.431 120.400 0.052 0.000 2.218 112 D HA -0.173 4.466 4.640 -0.001 0.000 0.204 112 D C 2.192 178.518 176.300 0.044 0.000 0.976 112 D CA 0.854 54.880 54.000 0.042 0.000 0.853 112 D CB -0.034 40.783 40.800 0.027 0.000 0.939 112 D HN 0.215 nan 8.370 nan 0.000 0.481 113 L N -0.213 121.040 121.223 0.050 0.000 2.270 113 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 113 L C 1.964 178.866 176.870 0.053 0.000 1.104 113 L CA 1.358 56.217 54.840 0.032 0.000 0.804 113 L CB -0.346 41.723 42.059 0.017 0.000 0.937 113 L HN 0.054 nan 8.230 nan 0.000 0.450 114 H N -0.091 118.985 119.070 0.010 0.000 2.428 114 H HA 0.060 4.615 4.556 -0.001 0.000 0.296 114 H C 1.877 177.212 175.328 0.012 0.000 1.062 114 H CA 1.216 57.274 56.048 0.017 0.000 1.350 114 H CB 0.284 30.059 29.762 0.023 0.000 1.403 114 H HN 0.422 nan 8.280 nan 0.000 0.533 115 A N 0.921 123.860 122.820 0.197 0.000 2.019 115 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 115 A C 2.453 180.063 177.584 0.043 0.000 1.164 115 A CA 1.065 53.182 52.037 0.134 0.000 0.644 115 A CB -0.579 18.474 19.000 0.088 0.000 0.805 115 A HN 0.376 nan 8.150 nan 0.000 0.449 116 L N -0.205 121.024 121.223 0.010 0.000 2.072 116 L HA 0.082 4.421 4.340 -0.001 0.000 0.205 116 L C 2.503 179.337 176.870 -0.061 0.000 1.079 116 L CA 1.907 56.731 54.840 -0.026 0.000 0.752 116 L CB -1.253 40.786 42.059 -0.034 0.000 0.906 116 L HN 0.325 nan 8.230 nan 0.000 0.436 117 G N -1.481 107.259 108.800 -0.101 0.000 2.529 117 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 117 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 117 G C 1.686 176.502 174.900 -0.140 0.000 1.177 117 G CA 1.121 46.131 45.100 -0.149 0.000 0.773 117 G HN 0.439 nan 8.290 nan 0.000 0.573 118 S N 0.933 116.534 115.700 -0.165 0.000 2.353 118 S HA -0.059 4.411 4.470 -0.001 0.000 0.222 118 S C 2.728 177.314 174.600 -0.024 0.000 1.035 118 S CA 1.397 59.558 58.200 -0.065 0.000 1.025 118 S CB -0.525 62.688 63.200 0.021 0.000 0.902 118 S HN 0.629 nan 8.310 nan 0.000 0.440 119 A N 0.544 123.355 122.820 -0.015 0.000 2.225 119 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 119 A C 1.583 179.154 177.584 -0.021 0.000 1.164 119 A CA 0.927 52.957 52.037 -0.010 0.000 0.710 119 A CB -0.161 18.835 19.000 -0.005 0.000 0.780 119 A HN 0.463 nan 8.150 nan 0.000 0.473 120 Q N -1.440 118.339 119.800 -0.034 0.000 2.175 120 Q HA 0.420 4.760 4.340 -0.001 0.000 0.225 120 Q C 0.422 176.407 176.000 -0.025 0.000 0.837 120 Q CA 0.369 56.150 55.803 -0.037 0.000 1.032 120 Q CB 0.123 28.825 28.738 -0.060 0.000 1.137 120 Q HN 0.844 nan 8.270 nan 0.000 0.483 121 A N 2.056 124.866 122.820 -0.017 0.000 2.511 121 A HA -0.188 4.131 4.320 -0.001 0.000 0.297 121 A C -0.116 177.471 177.584 0.005 0.000 1.476 121 A CA 1.111 53.146 52.037 -0.003 0.000 0.757 121 A CB -1.373 17.629 19.000 0.003 0.000 1.072 121 A HN 0.315 nan 8.150 nan 0.000 0.413 122 D N -0.656 119.741 120.400 -0.005 0.000 2.517 122 D HA 0.423 5.063 4.640 -0.001 0.000 0.301 122 D C -1.599 174.713 176.300 0.020 0.000 1.202 122 D CA -1.620 52.394 54.000 0.023 0.000 0.910 122 D CB 0.654 41.461 40.800 0.012 0.000 1.021 122 D HN 0.227 nan 8.370 nan 0.000 0.499 123 P HA -0.080 nan 4.420 nan 0.000 0.226 123 P C 1.004 178.357 177.300 0.089 0.000 1.153 123 P CA 0.816 63.946 63.100 0.050 0.000 0.777 123 P CB 0.314 32.051 31.700 0.062 0.000 0.794 124 H N -0.388 118.709 119.070 0.045 0.000 2.415 124 H HA 0.074 4.629 4.556 -0.001 0.000 0.297 124 H C 1.816 177.219 175.328 0.125 0.000 1.048 124 H CA 0.663 56.756 56.048 0.075 0.000 1.365 124 H CB -0.828 28.968 29.762 0.058 0.000 1.421 124 H HN -0.128 nan 8.280 nan 0.000 0.533 125 L N 0.382 121.548 121.223 -0.096 0.000 2.263 125 L HA -0.207 4.132 4.340 -0.001 0.000 0.216 125 L C 2.519 179.388 176.870 -0.001 0.000 1.111 125 L CA 1.432 56.246 54.840 -0.043 0.000 0.773 125 L CB -1.424 40.653 42.059 0.031 0.000 0.906 125 L HN 0.746 nan 8.230 nan 0.000 0.439 126 C N 0.114 119.390 119.300 -0.039 0.000 2.994 126 C HA -0.097 4.362 4.460 -0.001 0.000 0.292 126 C C 1.994 177.080 174.990 0.159 0.000 1.228 126 C CA 3.559 62.579 59.018 0.003 0.000 1.790 126 C CB -1.193 26.558 27.740 0.018 0.000 2.061 126 C HN 0.728 nan 8.230 nan 0.000 0.440 127 D N -2.136 118.332 120.400 0.114 0.000 4.712 127 D HA -0.352 4.287 4.640 -0.001 0.000 0.152 127 D C 1.224 177.560 176.300 0.059 0.000 0.671 127 D CA 1.596 55.629 54.000 0.056 0.000 1.339 127 D CB -2.085 38.726 40.800 0.018 0.000 0.833 127 D HN 1.546 nan 8.370 nan 0.000 0.540 128 F N 1.857 121.746 119.950 -0.101 0.000 2.134 128 F HA 0.202 4.729 4.527 -0.001 0.000 0.299 128 F C 2.600 178.524 175.800 0.208 0.000 1.097 128 F CA 2.543 60.560 58.000 0.027 0.000 1.264 128 F CB -0.367 38.592 39.000 -0.069 0.000 1.001 128 F HN 0.523 nan 8.300 nan 0.000 0.479 129 L N 0.126 121.405 121.223 0.094 0.000 2.093 129 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 129 L C 2.811 179.749 176.870 0.113 0.000 1.085 129 L CA 1.508 56.423 54.840 0.125 0.000 0.755 129 L CB -1.778 40.378 42.059 0.161 0.000 0.904 129 L HN 0.319 nan 8.230 nan 0.000 0.435 130 E N 0.609 120.854 120.200 0.075 0.000 2.008 130 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 130 E C 2.383 178.949 176.600 -0.056 0.000 0.986 130 E CA 1.437 57.855 56.400 0.030 0.000 0.807 130 E CB -1.209 28.515 29.700 0.039 0.000 0.766 130 E HN 0.573 nan 8.360 nan 0.000 0.450 131 S N -0.489 115.135 115.700 -0.128 0.000 2.462 131 S HA -0.214 4.256 4.470 -0.001 0.000 0.243 131 S C 1.849 176.160 174.600 -0.483 0.000 1.003 131 S CA 1.729 59.752 58.200 -0.296 0.000 0.970 131 S CB -0.364 62.628 63.200 -0.346 0.000 0.762 131 S HN 0.597 nan 8.310 nan 0.000 0.510 132 H N -3.288 115.616 119.070 -0.277 0.000 3.643 132 H HA 0.346 4.901 4.556 -0.001 0.000 0.256 132 H C 0.341 175.248 175.328 -0.702 0.000 1.107 132 H CA 0.033 55.765 56.048 -0.527 0.000 1.175 132 H CB 0.536 29.793 29.762 -0.842 0.000 1.519 132 H HN 0.547 nan 8.280 nan 0.000 0.565 133 F N -1.077 118.827 119.950 -0.076 0.000 2.455 133 F HA 0.067 4.593 4.527 -0.000 0.000 0.278 133 F C 1.802 177.617 175.800 0.025 0.000 0.887 133 F CA -0.085 57.905 58.000 -0.016 0.000 1.104 133 F CB 0.363 39.346 39.000 -0.028 0.000 0.949 133 F HN -0.110 nan 8.300 nan 0.000 0.750 134 L N 0.678 122.017 121.223 0.194 0.000 2.046 134 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 134 L C 1.900 178.808 176.870 0.062 0.000 1.077 134 L CA 1.828 56.736 54.840 0.115 0.000 0.747 134 L CB -1.059 41.039 42.059 0.065 0.000 0.896 134 L HN 0.179 nan 8.230 nan 0.000 0.432 135 D N -0.201 120.216 120.400 0.027 0.000 2.084 135 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 135 D C 2.033 178.336 176.300 0.005 0.000 0.990 135 D CA 1.105 55.105 54.000 0.000 0.000 0.826 135 D CB 0.246 41.029 40.800 -0.029 0.000 0.971 135 D HN 0.407 nan 8.370 nan 0.000 0.453 136 E N 0.302 120.504 120.200 0.003 0.000 2.085 136 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 136 E C 1.948 178.570 176.600 0.036 0.000 0.994 136 E CA 0.865 57.269 56.400 0.007 0.000 0.801 136 E CB 0.077 29.773 29.700 -0.007 0.000 0.743 136 E HN 0.093 nan 8.360 nan 0.000 0.453 137 E N 0.318 120.562 120.200 0.073 0.000 2.051 137 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 137 E C 2.040 178.668 176.600 0.048 0.000 0.991 137 E CA 0.617 57.066 56.400 0.083 0.000 0.799 137 E CB -0.202 29.573 29.700 0.125 0.000 0.748 137 E HN 0.020 nan 8.360 nan 0.000 0.449 138 V N 0.863 120.799 119.914 0.035 0.000 2.295 138 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 138 V C 2.120 178.219 176.094 0.008 0.000 1.049 138 V CA 2.175 64.486 62.300 0.018 0.000 1.024 138 V CB -0.377 31.452 31.823 0.009 0.000 0.648 138 V HN 0.260 nan 8.190 nan 0.000 0.447 139 K N -0.346 120.055 120.400 0.002 0.000 2.032 139 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 139 K C 2.079 178.673 176.600 -0.009 0.000 1.048 139 K CA 1.603 57.885 56.287 -0.009 0.000 0.927 139 K CB -0.471 32.021 32.500 -0.014 0.000 0.712 139 K HN 0.262 nan 8.250 nan 0.000 0.441 140 L N 1.504 122.728 121.223 0.002 0.000 2.017 140 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 140 L C 1.959 178.839 176.870 0.016 0.000 1.073 140 L CA 1.582 56.425 54.840 0.006 0.000 0.745 140 L CB -0.242 41.825 42.059 0.013 0.000 0.894 140 L HN 0.148 nan 8.230 nan 0.000 0.432 141 I N -0.691 119.894 120.570 0.024 0.000 2.286 141 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 141 I C 2.448 178.568 176.117 0.006 0.000 1.115 141 I CA 1.115 62.433 61.300 0.030 0.000 1.392 141 I CB -0.366 37.655 38.000 0.034 0.000 1.065 141 I HN 0.243 nan 8.210 nan 0.000 0.418 142 K N 1.961 122.355 120.400 -0.009 0.000 2.009 142 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 142 K C 2.347 178.906 176.600 -0.068 0.000 1.049 142 K CA 2.641 58.910 56.287 -0.029 0.000 0.929 142 K CB -0.649 31.834 32.500 -0.028 0.000 0.714 142 K HN 0.171 nan 8.250 nan 0.000 0.440 143 K N 0.535 120.881 120.400 -0.090 0.000 2.113 143 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 143 K C 2.299 178.702 176.600 -0.329 0.000 1.047 143 K CA 2.196 58.359 56.287 -0.207 0.000 0.928 143 K CB -0.763 31.654 32.500 -0.138 0.000 0.716 143 K HN 0.405 nan 8.250 nan 0.000 0.446 144 M N -0.410 119.133 119.600 -0.095 0.000 2.236 144 M HA 0.058 4.537 4.480 -0.001 0.000 0.266 144 M C 2.724 179.036 176.300 0.020 0.000 1.070 144 M CA 1.289 56.607 55.300 0.029 0.000 1.137 144 M CB -0.089 32.605 32.600 0.156 0.000 1.378 144 M HN 0.480 nan 8.290 nan 0.000 0.426 145 G N 0.574 109.372 108.800 -0.004 0.000 2.446 145 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 145 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 145 G C 1.021 175.912 174.900 -0.015 0.000 1.168 145 G CA 1.217 46.318 45.100 0.002 0.000 0.771 145 G HN 0.329 nan 8.290 nan 0.000 0.551 146 D N 0.291 120.652 120.400 -0.064 0.000 2.092 146 D HA -0.107 4.533 4.640 -0.001 0.000 0.193 146 D C 2.252 178.574 176.300 0.037 0.000 0.994 146 D CA 1.057 55.028 54.000 -0.048 0.000 0.828 146 D CB -0.520 40.221 40.800 -0.099 0.000 0.963 146 D HN 0.290 nan 8.370 nan 0.000 0.450 147 H N 0.111 119.203 119.070 0.037 0.000 2.319 147 H HA -0.114 4.442 4.556 -0.001 0.000 0.297 147 H C 2.203 177.452 175.328 -0.132 0.000 1.097 147 H CA 0.601 56.677 56.048 0.046 0.000 1.285 147 H CB -0.771 29.023 29.762 0.052 0.000 1.368 147 H HN 0.095 nan 8.280 nan 0.000 0.495 148 L N 0.565 121.820 121.223 0.053 0.000 2.042 148 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 148 L C 2.322 179.150 176.870 -0.070 0.000 1.076 148 L CA 1.818 56.636 54.840 -0.036 0.000 0.749 148 L CB -1.014 41.053 42.059 0.013 0.000 0.893 148 L HN 0.214 nan 8.230 nan 0.000 0.432 149 T N -0.282 114.255 114.554 -0.029 0.000 2.746 149 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 149 T C 1.743 176.415 174.700 -0.047 0.000 1.039 149 T CA 1.549 63.633 62.100 -0.027 0.000 1.142 149 T CB -0.280 68.585 68.868 -0.005 0.000 0.866 149 T HN 0.427 nan 8.240 nan 0.000 0.444 150 N N 0.923 119.599 118.700 -0.041 0.000 2.120 150 N HA -0.007 4.733 4.740 -0.001 0.000 0.188 150 N C 1.962 177.322 175.510 -0.249 0.000 1.024 150 N CA 1.085 54.099 53.050 -0.059 0.000 0.852 150 N CB -0.250 38.321 38.487 0.141 0.000 1.003 150 N HN 0.382 nan 8.380 nan 0.000 0.424 151 I N 1.709 121.974 120.570 -0.509 0.000 2.179 151 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 151 I C 2.309 178.291 176.117 -0.224 0.000 1.088 151 I CA 1.210 62.187 61.300 -0.538 0.000 1.357 151 I CB -0.284 37.353 38.000 -0.605 0.000 1.051 151 I HN 0.081 nan 8.210 nan 0.000 0.409 152 Q N 0.231 119.940 119.800 -0.151 0.000 2.291 152 Q HA -0.214 4.126 4.340 -0.001 0.000 0.206 152 Q C 2.208 178.175 176.000 -0.054 0.000 0.976 152 Q CA 1.145 56.902 55.803 -0.077 0.000 0.875 152 Q CB -0.184 28.524 28.738 -0.050 0.000 0.927 152 Q HN 0.479 nan 8.270 nan 0.000 0.450 153 R N 0.423 120.889 120.500 -0.057 0.000 2.240 153 R HA -0.002 4.337 4.340 -0.001 0.000 0.203 153 R C 1.026 177.315 176.300 -0.019 0.000 1.011 153 R CA 0.411 56.494 56.100 -0.028 0.000 1.007 153 R CB 0.117 30.409 30.300 -0.013 0.000 0.911 153 R HN 0.205 nan 8.270 nan 0.000 0.468 154 L N 1.854 123.057 121.223 -0.034 0.000 2.672 154 L HA 0.214 4.554 4.340 -0.001 0.000 0.236 154 L C 0.346 177.210 176.870 -0.010 0.000 1.186 154 L CA -0.454 54.379 54.840 -0.011 0.000 0.977 154 L CB 0.781 42.837 42.059 -0.006 0.000 1.203 154 L HN -0.010 nan 8.230 nan 0.000 0.448 155 V N 1.443 121.348 119.914 -0.016 0.000 2.572 155 V HA 0.488 4.607 4.120 -0.001 0.000 0.291 155 V C 0.915 177.011 176.094 0.003 0.000 1.039 155 V CA 0.429 62.723 62.300 -0.009 0.000 1.055 155 V CB 0.419 32.234 31.823 -0.012 0.000 0.969 155 V HN 0.597 nan 8.190 nan 0.000 0.482 156 G N 4.668 113.473 108.800 0.009 0.000 2.999 156 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 156 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 156 G C 0.516 175.423 174.900 0.012 0.000 1.551 156 G CA 0.142 45.249 45.100 0.011 0.000 1.126 156 G HN 2.029 nan 8.290 nan 0.000 0.603 157 S N 0.120 115.828 115.700 0.013 0.000 2.754 157 S HA 0.183 4.652 4.470 -0.001 0.000 0.223 157 S C 0.891 175.502 174.600 0.018 0.000 0.951 157 S CA 1.082 59.291 58.200 0.014 0.000 0.954 157 S CB 0.292 63.499 63.200 0.012 0.000 0.780 157 S HN 0.701 nan 8.310 nan 0.000 0.509 158 Q N 0.306 120.119 119.800 0.022 0.000 2.647 158 Q HA 0.552 4.891 4.340 -0.001 0.000 0.400 158 Q C 1.176 177.198 176.000 0.037 0.000 0.959 158 Q CA -0.197 55.623 55.803 0.028 0.000 1.079 158 Q CB 0.732 29.487 28.738 0.028 0.000 1.351 158 Q HN 0.600 nan 8.270 nan 0.000 0.411 159 A N 0.300 123.143 122.820 0.037 0.000 1.851 159 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 159 A C 1.930 179.554 177.584 0.067 0.000 1.195 159 A CA 2.095 54.160 52.037 0.046 0.000 0.622 159 A CB -1.044 17.983 19.000 0.045 0.000 0.831 159 A HN 0.683 nan 8.150 nan 0.000 0.444 160 G N -0.234 108.605 108.800 0.065 0.000 2.529 160 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 160 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 160 G C 1.504 176.469 174.900 0.108 0.000 1.177 160 G CA 1.431 46.578 45.100 0.079 0.000 0.773 160 G HN 0.533 nan 8.290 nan 0.000 0.573 161 L N 1.691 122.967 121.223 0.088 0.000 2.042 161 L HA 0.081 4.420 4.340 -0.001 0.000 0.210 161 L C 2.829 179.798 176.870 0.164 0.000 1.076 161 L CA 2.415 57.329 54.840 0.123 0.000 0.749 161 L CB -1.035 41.071 42.059 0.079 0.000 0.893 161 L HN 0.196 nan 8.230 nan 0.000 0.432 162 G N -1.467 107.402 108.800 0.115 0.000 2.433 162 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 162 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 162 G C 1.489 176.467 174.900 0.130 0.000 1.186 162 G CA 0.659 45.819 45.100 0.099 0.000 0.779 162 G HN 0.482 nan 8.290 nan 0.000 0.543 163 E N -0.630 119.649 120.200 0.133 0.000 2.051 163 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 163 E C 2.040 178.742 176.600 0.170 0.000 0.991 163 E CA 1.020 57.515 56.400 0.158 0.000 0.799 163 E CB -0.279 29.516 29.700 0.159 0.000 0.748 163 E HN 0.589 nan 8.360 nan 0.000 0.449 164 Y N 1.375 121.715 120.300 0.068 0.000 2.097 164 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 164 Y C 2.117 178.033 175.900 0.028 0.000 1.152 164 Y CA 1.654 59.779 58.100 0.040 0.000 1.136 164 Y CB -0.225 38.253 38.460 0.029 0.000 0.975 164 Y HN -0.046 nan 8.280 nan 0.000 0.498 165 L N -1.194 120.040 121.223 0.018 0.000 2.046 165 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 165 L C 2.322 179.126 176.870 -0.109 0.000 1.077 165 L CA 1.303 56.084 54.840 -0.097 0.000 0.747 165 L CB -0.751 41.334 42.059 0.043 0.000 0.896 165 L HN 0.285 nan 8.230 nan 0.000 0.432 166 F N 1.021 120.884 119.950 -0.145 0.000 2.091 166 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 166 F C 2.680 178.330 175.800 -0.251 0.000 1.103 166 F CA 2.014 59.907 58.000 -0.178 0.000 1.228 166 F CB -0.198 38.709 39.000 -0.155 0.000 0.984 166 F HN 0.111 nan 8.300 nan 0.000 0.477 167 E N 0.329 120.367 120.200 -0.271 0.000 2.072 167 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 167 E C 2.343 178.690 176.600 -0.421 0.000 0.982 167 E CA 0.807 56.988 56.400 -0.365 0.000 0.803 167 E CB -0.118 29.471 29.700 -0.186 0.000 0.755 167 E HN 0.300 nan 8.360 nan 0.000 0.453 168 R N -0.013 120.215 120.500 -0.453 0.000 2.081 168 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 168 R C 2.201 178.302 176.300 -0.333 0.000 1.131 168 R CA 0.741 56.587 56.100 -0.424 0.000 0.960 168 R CB -0.397 29.571 30.300 -0.553 0.000 0.856 168 R HN 0.223 nan 8.270 nan 0.000 0.436 169 L N -0.645 120.375 121.223 -0.339 0.000 2.515 169 L HA 0.112 4.451 4.340 -0.001 0.000 0.223 169 L C 1.699 178.375 176.870 -0.322 0.000 1.079 169 L CA 1.400 56.080 54.840 -0.266 0.000 0.857 169 L CB -0.174 41.777 42.059 -0.181 0.000 1.050 169 L HN 0.076 nan 8.230 nan 0.000 0.476 170 T N -1.483 112.750 114.554 -0.535 0.000 3.085 170 T HA 0.176 4.526 4.350 -0.001 0.000 0.241 170 T C 1.814 176.135 174.700 -0.632 0.000 0.988 170 T CA 0.206 61.937 62.100 -0.616 0.000 1.117 170 T CB 0.355 68.620 68.868 -1.005 0.000 0.978 170 T HN 0.000 nan 8.240 nan 0.000 0.454 171 L N 1.301 122.053 121.223 -0.785 0.000 2.049 171 L HA 0.191 4.530 4.340 -0.001 0.000 0.203 171 L C 1.764 178.412 176.870 -0.371 0.000 1.074 171 L CA 0.624 55.087 54.840 -0.628 0.000 0.749 171 L CB -0.798 40.842 42.059 -0.699 0.000 0.907 171 L HN 0.184 nan 8.230 nan 0.000 0.439 172 K N 0.631 120.844 120.400 -0.313 0.000 2.491 172 K HA 0.379 4.698 4.320 -0.001 0.000 0.279 172 K C 0.215 176.707 176.600 -0.179 0.000 1.026 172 K CA 1.036 57.198 56.287 -0.208 0.000 1.070 172 K CB -1.746 30.641 32.500 -0.188 0.000 0.887 172 K HN 0.670 nan 8.250 nan 0.000 0.481 173 H N 0.000 118.992 119.070 -0.129 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 173 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 173 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496