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 1dat_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTPDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKHD 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 S N 2.750 118.451 115.700 0.001 0.000 2.643 2 S HA -0.103 4.367 4.470 -0.001 0.000 0.310 2 S C 1.808 176.402 174.600 -0.009 0.000 1.253 2 S CA 0.222 58.418 58.200 -0.007 0.000 1.047 2 S CB 0.370 63.563 63.200 -0.012 0.000 0.767 2 S HN 0.818 nan 8.310 nan 0.000 0.498 3 Q N 1.550 121.342 119.800 -0.014 0.000 2.364 3 Q HA -0.060 4.280 4.340 -0.001 0.000 0.207 3 Q C 1.239 177.225 176.000 -0.023 0.000 0.970 3 Q CA 1.028 56.822 55.803 -0.016 0.000 0.888 3 Q CB -0.162 28.567 28.738 -0.016 0.000 0.951 3 Q HN 0.640 nan 8.270 nan 0.000 0.469 4 I N 0.394 120.945 120.570 -0.031 0.000 3.081 4 I HA 0.067 4.237 4.170 -0.001 0.000 0.274 4 I C 0.906 176.990 176.117 -0.054 0.000 1.178 4 I CA -0.215 61.056 61.300 -0.049 0.000 1.460 4 I CB 0.237 38.202 38.000 -0.060 0.000 1.137 4 I HN 0.042 nan 8.210 nan 0.000 0.443 5 R N 1.928 122.407 120.500 -0.034 0.000 2.522 5 R HA 0.120 4.459 4.340 -0.001 0.000 0.284 5 R C -0.264 176.037 176.300 0.001 0.000 1.032 5 R CA 0.469 56.562 56.100 -0.012 0.000 1.049 5 R CB 0.139 30.459 30.300 0.033 0.000 0.956 5 R HN 0.236 nan 8.270 nan 0.000 0.422 6 Q N 3.892 123.696 119.800 0.007 0.000 2.313 6 Q HA 0.039 4.378 4.340 -0.001 0.000 0.255 6 Q C -1.068 174.957 176.000 0.041 0.000 0.944 6 Q CA -0.350 55.460 55.803 0.011 0.000 0.881 6 Q CB 1.001 29.728 28.738 -0.020 0.000 1.375 6 Q HN 0.959 nan 8.270 nan 0.000 0.422 7 N N 3.070 121.804 118.700 0.057 0.000 2.776 7 N HA -0.250 4.490 4.740 -0.001 0.000 0.249 7 N C -1.793 173.800 175.510 0.137 0.000 1.111 7 N CA 0.495 53.586 53.050 0.068 0.000 0.711 7 N CB -0.362 38.154 38.487 0.048 0.000 1.065 7 N HN 0.571 nan 8.380 nan 0.000 0.556 8 Y N 1.683 121.965 120.300 -0.031 0.000 2.555 8 Y HA 0.338 4.888 4.550 -0.001 0.000 0.326 8 Y C 0.189 176.070 175.900 -0.031 0.000 0.984 8 Y CA -0.493 57.587 58.100 -0.034 0.000 1.298 8 Y CB 0.378 38.810 38.460 -0.047 0.000 1.094 8 Y HN 0.192 nan 8.280 nan 0.000 0.500 9 S N 1.031 116.561 115.700 -0.283 0.000 2.584 9 S HA 0.062 4.531 4.470 -0.001 0.000 0.270 9 S C 1.303 175.697 174.600 -0.344 0.000 1.346 9 S CA 0.087 58.142 58.200 -0.241 0.000 1.018 9 S CB 1.152 64.251 63.200 -0.167 0.000 0.899 9 S HN 0.734 nan 8.310 nan 0.000 0.542 10 T N -0.846 113.588 114.554 -0.200 0.000 2.867 10 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 10 T C 1.494 176.088 174.700 -0.176 0.000 1.057 10 T CA 1.042 63.038 62.100 -0.173 0.000 1.136 10 T CB -0.546 68.265 68.868 -0.096 0.000 0.874 10 T HN 0.807 nan 8.240 nan 0.000 0.466 11 E N 1.399 121.506 120.200 -0.155 0.000 2.152 11 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 11 E C 2.289 178.796 176.600 -0.154 0.000 0.983 11 E CA 0.583 56.909 56.400 -0.124 0.000 0.818 11 E CB -0.963 28.686 29.700 -0.085 0.000 0.758 11 E HN 0.447 nan 8.360 nan 0.000 0.467 12 V N 2.274 122.050 119.914 -0.229 0.000 2.295 12 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 12 V C 2.605 178.532 176.094 -0.277 0.000 1.049 12 V CA 2.211 64.364 62.300 -0.245 0.000 1.024 12 V CB -0.573 31.061 31.823 -0.315 0.000 0.648 12 V HN 0.336 nan 8.190 nan 0.000 0.447 13 E N 0.257 120.186 120.200 -0.451 0.000 2.070 13 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 13 E C 2.197 178.729 176.600 -0.113 0.000 1.004 13 E CA 1.637 57.879 56.400 -0.263 0.000 0.805 13 E CB -0.228 29.318 29.700 -0.256 0.000 0.744 13 E HN 0.568 nan 8.360 nan 0.000 0.451 14 A N 1.070 123.818 122.820 -0.119 0.000 1.898 14 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 14 A C 2.386 179.933 177.584 -0.062 0.000 1.181 14 A CA 1.766 53.755 52.037 -0.079 0.000 0.620 14 A CB -0.708 18.249 19.000 -0.071 0.000 0.819 14 A HN 0.428 nan 8.150 nan 0.000 0.442 15 A N -0.597 122.185 122.820 -0.064 0.000 1.930 15 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 15 A C 2.202 179.769 177.584 -0.029 0.000 1.175 15 A CA 1.639 53.653 52.037 -0.039 0.000 0.627 15 A CB -0.851 18.126 19.000 -0.038 0.000 0.815 15 A HN 0.359 nan 8.150 nan 0.000 0.443 16 V N 0.776 120.670 119.914 -0.033 0.000 2.343 16 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 16 V C 2.168 178.239 176.094 -0.039 0.000 1.051 16 V CA 2.360 64.645 62.300 -0.024 0.000 1.036 16 V CB -1.114 30.717 31.823 0.014 0.000 0.654 16 V HN 0.663 nan 8.190 nan 0.000 0.451 17 N N -0.501 118.164 118.700 -0.058 0.000 2.223 17 N HA -0.203 4.537 4.740 -0.001 0.000 0.185 17 N C 2.029 177.509 175.510 -0.050 0.000 1.016 17 N CA 0.921 53.915 53.050 -0.094 0.000 0.863 17 N CB -0.107 38.308 38.487 -0.121 0.000 0.983 17 N HN 0.235 nan 8.380 nan 0.000 0.429 18 R N 0.820 121.306 120.500 -0.023 0.000 2.090 18 R HA 0.042 4.381 4.340 -0.001 0.000 0.228 18 R C 1.853 178.178 176.300 0.041 0.000 1.110 18 R CA 0.626 56.730 56.100 0.008 0.000 0.973 18 R CB -0.557 29.747 30.300 0.006 0.000 0.869 18 R HN 0.148 nan 8.270 nan 0.000 0.440 19 L N -0.198 121.048 121.223 0.040 0.000 2.093 19 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 19 L C 1.855 178.823 176.870 0.162 0.000 1.085 19 L CA 1.388 56.287 54.840 0.097 0.000 0.755 19 L CB -0.425 41.649 42.059 0.026 0.000 0.904 19 L HN 0.001 nan 8.230 nan 0.000 0.435 20 V N 0.043 120.004 119.914 0.079 0.000 2.282 20 V HA -0.368 3.751 4.120 -0.001 0.000 0.249 20 V C 2.383 178.591 176.094 0.191 0.000 1.057 20 V CA 2.160 64.532 62.300 0.121 0.000 1.032 20 V CB -0.966 30.885 31.823 0.047 0.000 0.645 20 V HN 0.621 nan 8.190 nan 0.000 0.447 21 N N -0.184 118.599 118.700 0.138 0.000 2.120 21 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 21 N C 1.727 177.324 175.510 0.145 0.000 1.024 21 N CA 1.331 54.467 53.050 0.143 0.000 0.852 21 N CB -0.192 38.355 38.487 0.099 0.000 1.003 21 N HN 0.421 nan 8.380 nan 0.000 0.424 22 L N -0.809 120.499 121.223 0.143 0.000 2.017 22 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 22 L C 1.784 178.706 176.870 0.086 0.000 1.073 22 L CA 1.291 56.193 54.840 0.103 0.000 0.745 22 L CB -0.746 41.366 42.059 0.089 0.000 0.894 22 L HN 0.311 nan 8.230 nan 0.000 0.432 23 Y N -0.462 119.888 120.300 0.083 0.000 2.181 23 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 23 Y C 2.398 178.373 175.900 0.125 0.000 1.146 23 Y CA 1.147 59.316 58.100 0.114 0.000 1.164 23 Y CB -0.193 38.345 38.460 0.130 0.000 0.982 23 Y HN 0.029 nan 8.280 nan 0.000 0.515 24 L N -0.083 121.296 121.223 0.260 0.000 2.083 24 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 24 L C 2.436 179.404 176.870 0.163 0.000 1.083 24 L CA 1.569 56.523 54.840 0.191 0.000 0.752 24 L CB -1.007 41.154 42.059 0.169 0.000 0.899 24 L HN 0.159 nan 8.230 nan 0.000 0.433 25 R N -0.840 119.747 120.500 0.145 0.000 2.115 25 R HA -0.094 4.245 4.340 -0.001 0.000 0.226 25 R C 2.140 178.487 176.300 0.077 0.000 1.100 25 R CA 1.096 57.288 56.100 0.152 0.000 0.980 25 R CB 0.017 30.382 30.300 0.109 0.000 0.875 25 R HN 0.339 nan 8.270 nan 0.000 0.445 26 A N -0.058 122.760 122.820 -0.002 0.000 1.877 26 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 26 A C 2.137 179.691 177.584 -0.049 0.000 1.186 26 A CA 1.865 53.824 52.037 -0.130 0.000 0.620 26 A CB -0.775 18.132 19.000 -0.155 0.000 0.822 26 A HN 0.418 nan 8.150 nan 0.000 0.443 27 S N -1.912 113.869 115.700 0.134 0.000 2.359 27 S HA -0.211 4.259 4.470 -0.001 0.000 0.224 27 S C 1.958 176.706 174.600 0.246 0.000 1.035 27 S CA 1.760 60.097 58.200 0.229 0.000 1.018 27 S CB -0.543 62.785 63.200 0.212 0.000 0.876 27 S HN 0.613 nan 8.310 nan 0.000 0.448 28 Y N 2.397 122.732 120.300 0.058 0.000 2.181 28 Y HA -0.052 4.498 4.550 -0.001 0.000 0.288 28 Y C 2.626 178.545 175.900 0.031 0.000 1.146 28 Y CA 1.821 59.956 58.100 0.060 0.000 1.164 28 Y CB -1.214 37.278 38.460 0.052 0.000 0.982 28 Y HN 0.280 nan 8.280 nan 0.000 0.515 29 T N -0.157 114.371 114.554 -0.043 0.000 2.708 29 T HA -0.220 4.130 4.350 -0.001 0.000 0.266 29 T C 1.612 176.128 174.700 -0.306 0.000 1.037 29 T CA 1.925 63.887 62.100 -0.230 0.000 1.146 29 T CB -0.629 68.027 68.868 -0.353 0.000 0.865 29 T HN 0.307 nan 8.240 nan 0.000 0.435 30 Y N 0.870 121.101 120.300 -0.115 0.000 2.274 30 Y HA 0.026 4.575 4.550 -0.000 0.000 0.290 30 Y C 2.134 178.022 175.900 -0.020 0.000 1.145 30 Y CA -0.114 57.911 58.100 -0.125 0.000 1.203 30 Y CB -0.884 37.564 38.460 -0.021 0.000 0.984 30 Y HN 0.106 nan 8.280 nan 0.000 0.533 31 L N -0.777 120.586 121.223 0.233 0.000 2.012 31 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 31 L C 2.648 179.713 176.870 0.325 0.000 1.073 31 L CA 2.177 57.200 54.840 0.304 0.000 0.748 31 L CB -1.123 41.152 42.059 0.361 0.000 0.891 31 L HN 0.203 nan 8.230 nan 0.000 0.431 32 S N -0.971 114.839 115.700 0.184 0.000 2.348 32 S HA -0.189 4.280 4.470 -0.001 0.000 0.221 32 S C 2.094 176.789 174.600 0.159 0.000 1.033 32 S CA 1.688 60.020 58.200 0.220 0.000 1.010 32 S CB -0.489 62.834 63.200 0.205 0.000 0.891 32 S HN 0.456 nan 8.310 nan 0.000 0.442 33 L N 0.985 122.032 121.223 -0.293 0.000 2.013 33 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 33 L C 2.816 179.799 176.870 0.189 0.000 1.073 33 L CA 1.435 55.979 54.840 -0.493 0.000 0.753 33 L CB -1.062 40.322 42.059 -1.124 0.000 0.890 33 L HN 0.523 nan 8.230 nan 0.000 0.432 34 G N -0.658 108.270 108.800 0.213 0.000 2.459 34 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 34 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 34 G C 1.334 176.269 174.900 0.059 0.000 1.183 34 G CA 0.669 45.880 45.100 0.185 0.000 0.776 34 G HN 0.221 nan 8.290 nan 0.000 0.552 35 F N -0.523 119.565 119.950 0.231 0.000 2.293 35 F HA 0.078 4.604 4.527 -0.001 0.000 0.300 35 F C 2.237 178.152 175.800 0.192 0.000 1.086 35 F CA 0.473 58.586 58.000 0.189 0.000 1.375 35 F CB -0.438 38.654 39.000 0.155 0.000 1.045 35 F HN 0.254 nan 8.300 nan 0.000 0.516 36 Y N -0.545 119.904 120.300 0.249 0.000 2.181 36 Y HA -0.235 4.315 4.550 -0.001 0.000 0.288 36 Y C 1.833 177.709 175.900 -0.040 0.000 1.146 36 Y CA 1.498 59.659 58.100 0.101 0.000 1.164 36 Y CB -0.846 37.691 38.460 0.129 0.000 0.982 36 Y HN -0.012 nan 8.280 nan 0.000 0.515 37 F N 0.226 120.237 119.950 0.101 0.000 2.699 37 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 37 F C 1.778 177.566 175.800 -0.020 0.000 1.154 37 F CA 1.386 59.389 58.000 0.005 0.000 1.457 37 F CB -0.334 38.771 39.000 0.174 0.000 1.106 37 F HN 0.157 nan 8.300 nan 0.000 0.585 38 D N -0.221 120.249 120.400 0.116 0.000 2.349 38 D HA -0.003 4.636 4.640 -0.001 0.000 0.215 38 D C 0.727 177.062 176.300 0.059 0.000 1.016 38 D CA 0.095 54.152 54.000 0.096 0.000 0.870 38 D CB 0.152 41.022 40.800 0.118 0.000 0.917 38 D HN 0.013 nan 8.370 nan 0.000 0.524 39 R N 0.377 120.860 120.500 -0.028 0.000 2.570 39 R HA 0.057 4.396 4.340 -0.001 0.000 0.277 39 R C 1.104 177.380 176.300 -0.040 0.000 1.039 39 R CA 0.569 56.636 56.100 -0.055 0.000 1.065 39 R CB 0.556 30.748 30.300 -0.180 0.000 0.964 39 R HN 0.311 nan 8.270 nan 0.000 0.428 40 D N 1.103 121.499 120.400 -0.008 0.000 2.182 40 D HA -0.215 4.424 4.640 -0.001 0.000 0.201 40 D C 0.674 176.969 176.300 -0.008 0.000 0.986 40 D CA 1.399 55.401 54.000 0.004 0.000 0.847 40 D CB 0.068 40.875 40.800 0.012 0.000 0.942 40 D HN 0.613 nan 8.370 nan 0.000 0.467 41 D N -0.091 120.290 120.400 -0.032 0.000 2.328 41 D HA -0.017 4.622 4.640 -0.001 0.000 0.221 41 D C 1.405 177.671 176.300 -0.057 0.000 1.072 41 D CA -0.061 53.921 54.000 -0.031 0.000 0.850 41 D CB 0.489 41.273 40.800 -0.026 0.000 0.922 41 D HN 0.372 nan 8.370 nan 0.000 0.516 42 V N 0.155 120.012 119.914 -0.095 0.000 2.948 42 V HA 0.341 4.460 4.120 -0.001 0.000 0.234 42 V C 1.108 177.221 176.094 0.032 0.000 1.205 42 V CA 0.328 62.564 62.300 -0.106 0.000 1.234 42 V CB -0.473 31.095 31.823 -0.426 0.000 1.020 42 V HN 0.319 nan 8.190 nan 0.000 0.491 43 A N 1.000 123.840 122.820 0.033 0.000 2.466 43 A HA -0.213 4.107 4.320 -0.001 0.000 0.295 43 A C -0.109 177.554 177.584 0.131 0.000 1.465 43 A CA 0.905 52.991 52.037 0.082 0.000 0.744 43 A CB -1.940 17.098 19.000 0.063 0.000 1.098 43 A HN 0.481 nan 8.150 nan 0.000 0.402 44 L N -0.004 121.333 121.223 0.190 0.000 2.417 44 L HA 0.300 4.639 4.340 -0.001 0.000 0.259 44 L C 1.319 178.249 176.870 0.100 0.000 1.023 44 L CA -0.016 54.915 54.840 0.151 0.000 0.901 44 L CB 1.265 43.451 42.059 0.212 0.000 1.227 44 L HN 0.700 nan 8.230 nan 0.000 0.454 45 E N 2.402 122.626 120.200 0.040 0.000 2.077 45 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 45 E C 1.867 178.455 176.600 -0.021 0.000 0.989 45 E CA 1.518 57.928 56.400 0.017 0.000 0.800 45 E CB 0.221 29.916 29.700 -0.010 0.000 0.746 45 E HN 0.839 nan 8.360 nan 0.000 0.452 46 G N 0.498 109.237 108.800 -0.102 0.000 2.442 46 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 46 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 46 G C 1.599 176.415 174.900 -0.140 0.000 1.141 46 G CA 1.073 46.075 45.100 -0.164 0.000 0.763 46 G HN 0.249 nan 8.290 nan 0.000 0.554 47 V N 0.232 120.040 119.914 -0.176 0.000 2.407 47 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 47 V C 2.958 178.988 176.094 -0.106 0.000 1.041 47 V CA 1.372 63.484 62.300 -0.313 0.000 1.040 47 V CB -0.537 30.893 31.823 -0.655 0.000 0.671 47 V HN 0.624 nan 8.190 nan 0.000 0.455 48 C N 0.377 119.717 119.300 0.066 0.000 2.398 48 C HA -0.296 4.164 4.460 -0.001 0.000 0.276 48 C C 2.754 177.776 174.990 0.054 0.000 1.222 48 C CA 2.060 61.166 59.018 0.147 0.000 1.746 48 C CB -1.111 26.689 27.740 0.101 0.000 2.039 48 C HN 0.767 nan 8.230 nan 0.000 0.470 49 H N -1.303 117.734 119.070 -0.054 0.000 2.321 49 H HA -0.143 4.412 4.556 -0.001 0.000 0.300 49 H C 1.945 177.223 175.328 -0.084 0.000 1.087 49 H CA 2.549 58.552 56.048 -0.075 0.000 1.319 49 H CB -0.578 29.135 29.762 -0.082 0.000 1.379 49 H HN 0.593 nan 8.280 nan 0.000 0.501 50 F N -0.214 119.633 119.950 -0.172 0.000 2.095 50 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 50 F C 1.586 177.132 175.800 -0.423 0.000 1.104 50 F CA 1.410 59.203 58.000 -0.345 0.000 1.232 50 F CB -0.527 38.139 39.000 -0.557 0.000 0.987 50 F HN 0.135 nan 8.300 nan 0.000 0.475 51 F N 0.491 120.363 119.950 -0.131 0.000 2.206 51 F HA 0.017 4.544 4.527 -0.001 0.000 0.298 51 F C 2.493 178.129 175.800 -0.272 0.000 1.090 51 F CA 1.118 58.968 58.000 -0.249 0.000 1.323 51 F CB -0.950 38.062 39.000 0.019 0.000 1.028 51 F HN -0.153 nan 8.300 nan 0.000 0.492 52 R N 0.013 120.464 120.500 -0.082 0.000 2.092 52 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 52 R C 2.226 178.390 176.300 -0.227 0.000 1.119 52 R CA 1.255 57.267 56.100 -0.147 0.000 0.970 52 R CB -0.421 29.743 30.300 -0.226 0.000 0.864 52 R HN 0.282 nan 8.270 nan 0.000 0.440 53 E N 1.160 121.137 120.200 -0.372 0.000 2.106 53 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 53 E C 1.894 178.311 176.600 -0.304 0.000 0.984 53 E CA 0.934 57.134 56.400 -0.332 0.000 0.806 53 E CB 0.080 29.563 29.700 -0.361 0.000 0.750 53 E HN 0.332 nan 8.360 nan 0.000 0.458 54 L N 0.395 121.343 121.223 -0.458 0.000 2.093 54 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 54 L C 2.731 179.452 176.870 -0.249 0.000 1.085 54 L CA 0.897 55.420 54.840 -0.528 0.000 0.755 54 L CB -0.500 40.884 42.059 -1.124 0.000 0.904 54 L HN 0.144 nan 8.230 nan 0.000 0.435 55 A N -0.041 122.730 122.820 -0.081 0.000 1.908 55 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 55 A C 2.266 179.904 177.584 0.090 0.000 1.181 55 A CA 2.106 54.226 52.037 0.138 0.000 0.627 55 A CB -0.510 18.588 19.000 0.163 0.000 0.818 55 A HN 0.492 nan 8.150 nan 0.000 0.445 56 E N -0.677 119.530 120.200 0.013 0.000 2.047 56 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 56 E C 1.990 178.611 176.600 0.035 0.000 0.987 56 E CA 1.339 57.751 56.400 0.020 0.000 0.799 56 E CB -0.112 29.575 29.700 -0.022 0.000 0.752 56 E HN 0.641 nan 8.360 nan 0.000 0.449 57 E N 0.337 120.537 120.200 -0.000 0.000 2.058 57 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 57 E C 1.963 178.640 176.600 0.129 0.000 0.997 57 E CA 1.399 57.812 56.400 0.023 0.000 0.801 57 E CB 0.155 29.833 29.700 -0.037 0.000 0.746 57 E HN 0.020 nan 8.360 nan 0.000 0.450 58 K N 0.202 120.707 120.400 0.175 0.000 2.097 58 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 58 K C 2.133 178.937 176.600 0.339 0.000 1.049 58 K CA 0.879 57.356 56.287 0.317 0.000 0.933 58 K CB -0.376 32.284 32.500 0.266 0.000 0.717 58 K HN 0.095 nan 8.250 nan 0.000 0.442 59 R N 1.528 122.159 120.500 0.219 0.000 2.073 59 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 59 R C 1.890 178.286 176.300 0.160 0.000 1.134 59 R CA 1.575 57.783 56.100 0.180 0.000 0.952 59 R CB -0.026 30.349 30.300 0.125 0.000 0.850 59 R HN 0.319 nan 8.270 nan 0.000 0.433 60 E N -1.163 119.113 120.200 0.126 0.000 2.085 60 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 60 E C 1.892 178.550 176.600 0.098 0.000 0.994 60 E CA 1.210 57.661 56.400 0.085 0.000 0.801 60 E CB -0.294 29.430 29.700 0.041 0.000 0.743 60 E HN 0.543 nan 8.360 nan 0.000 0.453 61 G N 1.075 109.973 108.800 0.164 0.000 2.418 61 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 61 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 61 G C 1.680 176.651 174.900 0.117 0.000 1.158 61 G CA 0.898 46.106 45.100 0.180 0.000 0.771 61 G HN 0.358 nan 8.290 nan 0.000 0.545 62 A N 0.924 123.833 122.820 0.148 0.000 1.902 62 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 62 A C 2.168 179.830 177.584 0.131 0.000 1.181 62 A CA 1.933 54.050 52.037 0.133 0.000 0.623 62 A CB -0.423 18.714 19.000 0.229 0.000 0.818 62 A HN 0.461 nan 8.150 nan 0.000 0.443 63 E N -0.959 119.319 120.200 0.130 0.000 2.110 63 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 63 E C 2.271 178.933 176.600 0.104 0.000 0.988 63 E CA 1.194 57.660 56.400 0.109 0.000 0.804 63 E CB -0.157 29.593 29.700 0.083 0.000 0.745 63 E HN 0.642 nan 8.360 nan 0.000 0.458 64 R N 0.954 121.528 120.500 0.123 0.000 2.092 64 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 64 R C 2.265 178.736 176.300 0.286 0.000 1.119 64 R CA 0.799 56.999 56.100 0.166 0.000 0.970 64 R CB -0.109 30.245 30.300 0.090 0.000 0.864 64 R HN 0.123 nan 8.270 nan 0.000 0.440 65 L N 0.484 121.866 121.223 0.265 0.000 2.046 65 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 65 L C 2.373 179.265 176.870 0.036 0.000 1.077 65 L CA 1.169 56.103 54.840 0.157 0.000 0.747 65 L CB -0.356 41.711 42.059 0.013 0.000 0.896 65 L HN 0.271 nan 8.230 nan 0.000 0.432 66 L N -0.452 120.804 121.223 0.055 0.000 2.046 66 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 66 L C 2.662 179.537 176.870 0.008 0.000 1.077 66 L CA 1.024 55.885 54.840 0.036 0.000 0.747 66 L CB -0.396 41.729 42.059 0.110 0.000 0.896 66 L HN 0.167 nan 8.230 nan 0.000 0.432 67 K N 0.163 120.575 120.400 0.021 0.000 2.063 67 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 67 K C 2.115 178.670 176.600 -0.074 0.000 1.048 67 K CA 1.605 57.888 56.287 -0.007 0.000 0.928 67 K CB -0.265 32.246 32.500 0.019 0.000 0.713 67 K HN 0.109 nan 8.250 nan 0.000 0.442 68 M N 0.235 119.754 119.600 -0.136 0.000 2.117 68 M HA -0.222 4.257 4.480 -0.001 0.000 0.262 68 M C 2.078 178.205 176.300 -0.288 0.000 1.065 68 M CA 1.900 57.010 55.300 -0.316 0.000 1.114 68 M CB -0.317 31.825 32.600 -0.764 0.000 1.361 68 M HN 0.229 nan 8.290 nan 0.000 0.408 69 Q N 1.137 120.820 119.800 -0.196 0.000 2.077 69 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 69 Q C 1.512 177.408 176.000 -0.174 0.000 0.989 69 Q CA 2.560 58.275 55.803 -0.147 0.000 0.853 69 Q CB -0.354 28.346 28.738 -0.063 0.000 0.907 69 Q HN 0.534 nan 8.270 nan 0.000 0.418 70 N N -0.268 118.357 118.700 -0.125 0.000 2.188 70 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 70 N C 1.593 177.016 175.510 -0.145 0.000 1.018 70 N CA 1.319 54.305 53.050 -0.106 0.000 0.858 70 N CB -0.176 38.276 38.487 -0.058 0.000 0.989 70 N HN 0.432 nan 8.380 nan 0.000 0.426 71 Q N -0.080 119.617 119.800 -0.171 0.000 2.181 71 Q HA 0.003 4.342 4.340 -0.001 0.000 0.205 71 Q C 1.282 177.124 176.000 -0.263 0.000 0.980 71 Q CA 0.899 56.593 55.803 -0.182 0.000 0.862 71 Q CB 0.125 28.764 28.738 -0.165 0.000 0.905 71 Q HN 0.214 nan 8.270 nan 0.000 0.429 72 R N -1.044 119.219 120.500 -0.396 0.000 2.297 72 R HA 0.071 4.411 4.340 -0.001 0.000 0.197 72 R C 1.061 177.094 176.300 -0.445 0.000 0.943 72 R CA 0.823 56.569 56.100 -0.590 0.000 1.038 72 R CB 0.653 30.209 30.300 -1.240 0.000 0.957 72 R HN 0.425 nan 8.270 nan 0.000 0.484 73 G N 0.181 108.827 108.800 -0.257 0.000 2.141 73 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.231 73 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.231 73 G C 0.457 175.346 174.900 -0.018 0.000 0.984 73 G CA 0.032 45.066 45.100 -0.109 0.000 0.660 73 G HN 0.576 nan 8.290 nan 0.000 0.525 74 G N -0.802 107.994 108.800 -0.007 0.000 2.528 74 G HA2 0.602 4.561 3.960 -0.001 0.000 0.289 74 G HA3 0.602 4.561 3.960 -0.001 0.000 0.289 74 G C -0.196 174.725 174.900 0.035 0.000 1.192 74 G CA -0.699 44.489 45.100 0.145 0.000 0.921 74 G HN 0.286 nan 8.290 nan 0.000 0.512 75 R N 0.128 120.645 120.500 0.028 0.000 2.360 75 R HA 0.491 4.830 4.340 -0.001 0.000 0.318 75 R C 0.085 176.350 176.300 -0.058 0.000 0.950 75 R CA -0.746 55.346 56.100 -0.013 0.000 0.837 75 R CB 1.218 31.513 30.300 -0.008 0.000 1.165 75 R HN 0.634 nan 8.270 nan 0.000 0.458 76 A N 4.823 127.585 122.820 -0.097 0.000 2.520 76 A HA 0.374 4.694 4.320 -0.001 0.000 0.245 76 A C -0.086 177.324 177.584 -0.290 0.000 1.072 76 A CA 0.126 52.012 52.037 -0.251 0.000 0.761 76 A CB 0.244 19.057 19.000 -0.311 0.000 1.004 76 A HN 0.632 nan 8.150 nan 0.000 0.499 77 L N 2.080 123.067 121.223 -0.392 0.000 2.408 77 L HA 0.593 4.932 4.340 -0.001 0.000 0.268 77 L C -1.183 175.424 176.870 -0.439 0.000 0.986 77 L CA -0.389 54.279 54.840 -0.288 0.000 0.820 77 L CB 1.908 43.895 42.059 -0.119 0.000 1.303 77 L HN 0.678 nan 8.230 nan 0.000 0.411 78 F N 1.014 120.972 119.950 0.014 0.000 2.507 78 F HA 0.644 5.170 4.527 -0.001 0.000 0.327 78 F C 0.256 176.064 175.800 0.013 0.000 1.068 78 F CA -0.522 57.487 58.000 0.015 0.000 0.965 78 F CB 1.977 40.983 39.000 0.010 0.000 1.192 78 F HN 0.348 nan 8.300 nan 0.000 0.476 79 Q N 0.411 120.334 119.800 0.205 0.000 2.587 79 Q HA 0.367 4.706 4.340 -0.001 0.000 0.293 79 Q C -1.548 174.519 176.000 0.112 0.000 1.083 79 Q CA -0.835 55.038 55.803 0.116 0.000 0.792 79 Q CB 1.514 30.297 28.738 0.076 0.000 1.484 79 Q HN 0.443 nan 8.270 nan 0.000 0.446 80 D N 0.604 121.050 120.400 0.076 0.000 2.423 80 D HA 0.148 4.788 4.640 -0.001 0.000 0.238 80 D C -0.521 175.823 176.300 0.073 0.000 1.142 80 D CA 0.503 54.541 54.000 0.063 0.000 0.884 80 D CB 0.426 41.258 40.800 0.053 0.000 1.199 80 D HN 0.318 nan 8.370 nan 0.000 0.438 81 L N 2.816 124.078 121.223 0.065 0.000 2.276 81 L HA 0.170 4.510 4.340 -0.001 0.000 0.286 81 L C 0.489 177.452 176.870 0.156 0.000 1.024 81 L CA -0.847 54.053 54.840 0.099 0.000 0.826 81 L CB 0.919 43.005 42.059 0.046 0.000 1.211 81 L HN 0.102 nan 8.230 nan 0.000 0.422 82 Q N 3.735 123.622 119.800 0.146 0.000 2.337 82 Q HA 0.076 4.415 4.340 -0.001 0.000 0.270 82 Q C -0.027 176.082 176.000 0.183 0.000 1.002 82 Q CA -0.098 55.785 55.803 0.132 0.000 0.888 82 Q CB 1.187 29.973 28.738 0.080 0.000 1.222 82 Q HN 0.515 nan 8.270 nan 0.000 0.400 83 K N 2.075 122.557 120.400 0.136 0.000 2.397 83 K HA 0.210 4.530 4.320 -0.001 0.000 0.265 83 K C -2.314 174.241 176.600 -0.075 0.000 0.982 83 K CA -1.185 55.115 56.287 0.021 0.000 0.931 83 K CB -0.426 32.071 32.500 -0.004 0.000 0.943 83 K HN 0.163 nan 8.250 nan 0.000 0.501 84 P HA -0.052 nan 4.420 nan 0.000 0.269 84 P C 0.191 177.451 177.300 -0.067 0.000 1.215 84 P CA -0.216 62.844 63.100 -0.066 0.000 0.780 84 P CB 0.873 32.588 31.700 0.025 0.000 0.898 85 S N 0.331 116.008 115.700 -0.038 0.000 2.447 85 S HA -0.110 4.359 4.470 -0.001 0.000 0.233 85 S C 0.551 174.986 174.600 -0.275 0.000 1.006 85 S CA 0.786 58.920 58.200 -0.110 0.000 0.957 85 S CB -0.411 62.758 63.200 -0.051 0.000 0.773 85 S HN 0.528 nan 8.310 nan 0.000 0.507 86 Q N -0.011 119.464 119.800 -0.541 0.000 2.377 86 Q HA 0.381 4.720 4.340 -0.001 0.000 0.271 86 Q C -0.528 174.952 176.000 -0.867 0.000 1.077 86 Q CA -0.713 54.553 55.803 -0.894 0.000 0.820 86 Q CB 1.872 29.695 28.738 -1.526 0.000 1.347 86 Q HN 0.049 nan 8.270 nan 0.000 0.444 87 D N 0.756 120.779 120.400 -0.630 0.000 2.240 87 D HA 0.009 4.649 4.640 -0.001 0.000 0.206 87 D C -0.329 175.681 176.300 -0.484 0.000 0.963 87 D CA 1.142 54.890 54.000 -0.420 0.000 0.863 87 D CB 0.691 41.349 40.800 -0.238 0.000 0.973 87 D HN 0.420 nan 8.370 nan 0.000 0.501 88 E N -1.046 118.726 120.200 -0.714 0.000 2.288 88 E HA 0.239 4.589 4.350 -0.001 0.000 0.268 88 E C -0.441 175.467 176.600 -1.153 0.000 0.885 88 E CA -0.575 55.376 56.400 -0.749 0.000 0.767 88 E CB 1.929 31.444 29.700 -0.310 0.000 1.220 88 E HN 0.034 nan 8.360 nan 0.000 0.427 89 W N 1.442 121.947 121.300 -1.324 0.000 3.005 89 W HA 0.298 4.958 4.660 -0.000 0.000 0.374 89 W C 0.989 177.282 176.519 -0.377 0.000 1.076 89 W CA 0.339 57.224 57.345 -0.767 0.000 1.794 89 W CB 1.035 30.068 29.460 -0.712 0.000 1.113 89 W HN 0.963 nan 8.180 nan 0.000 0.584 90 G N 1.075 109.797 108.800 -0.130 0.000 2.512 90 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 90 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 90 G C 0.250 175.315 174.900 0.276 0.000 1.199 90 G CA 0.197 45.358 45.100 0.100 0.000 0.941 90 G HN 0.229 nan 8.290 nan 0.000 0.569 91 T N -3.419 111.303 114.554 0.280 0.000 2.922 91 T HA 0.640 4.990 4.350 -0.001 0.000 0.281 91 T C 1.562 176.536 174.700 0.456 0.000 1.005 91 T CA 0.874 63.193 62.100 0.366 0.000 0.982 91 T CB 1.213 70.215 68.868 0.223 0.000 1.158 91 T HN 1.036 nan 8.240 nan 0.000 0.566 92 T N 2.343 117.144 114.554 0.412 0.000 2.699 92 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 92 T C -0.784 174.001 174.700 0.142 0.000 1.036 92 T CA 1.806 64.046 62.100 0.234 0.000 1.147 92 T CB -1.431 67.460 68.868 0.038 0.000 0.862 92 T HN 0.615 nan 8.240 nan 0.000 0.446 93 P HA -0.045 nan 4.420 nan 0.000 0.216 93 P C 1.014 178.375 177.300 0.102 0.000 1.153 93 P CA 1.161 64.282 63.100 0.035 0.000 0.848 93 P CB -0.089 31.612 31.700 0.001 0.000 0.787 94 D N 0.025 120.516 120.400 0.151 0.000 2.117 94 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 94 D C 2.091 178.520 176.300 0.216 0.000 0.987 94 D CA 1.599 55.697 54.000 0.162 0.000 0.829 94 D CB -0.650 40.249 40.800 0.164 0.000 0.961 94 D HN 0.102 nan 8.370 nan 0.000 0.460 95 A N 0.923 123.927 122.820 0.306 0.000 1.877 95 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 95 A C 2.183 179.941 177.584 0.290 0.000 1.186 95 A CA 1.597 53.825 52.037 0.318 0.000 0.620 95 A CB -0.522 18.813 19.000 0.559 0.000 0.822 95 A HN 0.098 nan 8.150 nan 0.000 0.443 96 M N -0.083 119.701 119.600 0.307 0.000 2.117 96 M HA -0.108 4.372 4.480 -0.001 0.000 0.262 96 M C 1.898 178.320 176.300 0.203 0.000 1.065 96 M CA 1.727 57.195 55.300 0.281 0.000 1.114 96 M CB -0.448 32.227 32.600 0.125 0.000 1.361 96 M HN 0.384 nan 8.290 nan 0.000 0.408 97 K N -0.852 119.635 120.400 0.144 0.000 2.032 97 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 97 K C 1.953 178.623 176.600 0.118 0.000 1.048 97 K CA 1.478 57.832 56.287 0.111 0.000 0.927 97 K CB -0.392 32.160 32.500 0.087 0.000 0.712 97 K HN 0.431 nan 8.250 nan 0.000 0.441 98 A N 1.368 124.267 122.820 0.132 0.000 1.902 98 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 98 A C 2.345 179.975 177.584 0.077 0.000 1.181 98 A CA 1.955 54.059 52.037 0.112 0.000 0.623 98 A CB -0.693 18.403 19.000 0.160 0.000 0.818 98 A HN 0.363 nan 8.150 nan 0.000 0.443 99 A N -0.484 122.414 122.820 0.129 0.000 1.933 99 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 99 A C 2.180 179.894 177.584 0.216 0.000 1.175 99 A CA 1.506 53.682 52.037 0.232 0.000 0.628 99 A CB -0.536 18.800 19.000 0.560 0.000 0.814 99 A HN 0.600 nan 8.150 nan 0.000 0.444 100 I N 0.243 120.924 120.570 0.184 0.000 2.315 100 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 100 I C 2.356 178.528 176.117 0.093 0.000 1.117 100 I CA 1.495 62.878 61.300 0.138 0.000 1.404 100 I CB 0.104 38.174 38.000 0.116 0.000 1.071 100 I HN 0.277 nan 8.210 nan 0.000 0.419 101 V N -0.585 119.373 119.914 0.074 0.000 2.626 101 V HA -0.181 3.938 4.120 -0.001 0.000 0.252 101 V C 2.262 178.377 176.094 0.034 0.000 1.067 101 V CA 1.564 63.894 62.300 0.049 0.000 1.081 101 V CB -0.725 31.123 31.823 0.042 0.000 0.686 101 V HN 0.475 nan 8.190 nan 0.000 0.468 102 L N 0.912 122.150 121.223 0.026 0.000 2.017 102 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 102 L C 2.599 179.473 176.870 0.007 0.000 1.073 102 L CA 2.130 56.960 54.840 -0.016 0.000 0.745 102 L CB -1.087 40.916 42.059 -0.092 0.000 0.894 102 L HN 0.302 nan 8.230 nan 0.000 0.432 103 E N 0.100 120.339 120.200 0.065 0.000 2.110 103 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 103 E C 2.122 178.751 176.600 0.049 0.000 0.988 103 E CA 0.966 57.409 56.400 0.071 0.000 0.804 103 E CB -0.248 29.519 29.700 0.112 0.000 0.745 103 E HN 0.514 nan 8.360 nan 0.000 0.458 104 K N 0.588 121.017 120.400 0.048 0.000 2.097 104 K HA -0.009 4.311 4.320 -0.001 0.000 0.206 104 K C 2.290 178.907 176.600 0.029 0.000 1.049 104 K CA 0.659 56.970 56.287 0.039 0.000 0.933 104 K CB -0.247 32.275 32.500 0.037 0.000 0.717 104 K HN -0.023 nan 8.250 nan 0.000 0.442 105 S N 1.787 117.497 115.700 0.018 0.000 2.356 105 S HA -0.073 4.397 4.470 -0.001 0.000 0.223 105 S C 2.111 176.716 174.600 0.008 0.000 1.032 105 S CA 1.014 59.219 58.200 0.009 0.000 1.005 105 S CB -0.261 62.937 63.200 -0.004 0.000 0.867 105 S HN 0.198 nan 8.310 nan 0.000 0.449 106 L N 1.695 122.911 121.223 -0.012 0.000 2.093 106 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 106 L C 2.462 179.365 176.870 0.054 0.000 1.085 106 L CA 1.016 55.846 54.840 -0.017 0.000 0.755 106 L CB -0.619 41.356 42.059 -0.140 0.000 0.904 106 L HN 0.448 nan 8.230 nan 0.000 0.435 107 N N -0.246 118.488 118.700 0.057 0.000 2.120 107 N HA -0.271 4.468 4.740 -0.001 0.000 0.188 107 N C 1.970 177.516 175.510 0.060 0.000 1.024 107 N CA 1.086 54.181 53.050 0.074 0.000 0.852 107 N CB 0.154 38.678 38.487 0.061 0.000 1.003 107 N HN 0.219 nan 8.380 nan 0.000 0.424 108 Q N 1.056 120.882 119.800 0.044 0.000 2.096 108 Q HA -0.051 4.289 4.340 -0.001 0.000 0.204 108 Q C 1.810 177.837 176.000 0.045 0.000 0.982 108 Q CA 1.928 57.754 55.803 0.038 0.000 0.850 108 Q CB -0.499 28.256 28.738 0.029 0.000 0.901 108 Q HN 0.429 nan 8.270 nan 0.000 0.422 109 A N 0.070 122.920 122.820 0.050 0.000 1.902 109 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 109 A C 2.135 179.759 177.584 0.067 0.000 1.181 109 A CA 1.463 53.534 52.037 0.056 0.000 0.623 109 A CB -0.790 18.249 19.000 0.065 0.000 0.818 109 A HN 0.458 nan 8.150 nan 0.000 0.443 110 L N -0.701 120.572 121.223 0.084 0.000 2.017 110 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 110 L C 2.623 179.552 176.870 0.098 0.000 1.073 110 L CA 1.255 56.145 54.840 0.084 0.000 0.745 110 L CB -0.588 41.538 42.059 0.111 0.000 0.894 110 L HN 0.388 nan 8.230 nan 0.000 0.432 111 L N -0.519 120.750 121.223 0.076 0.000 2.046 111 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 111 L C 2.270 179.191 176.870 0.084 0.000 1.077 111 L CA 1.172 56.048 54.840 0.061 0.000 0.747 111 L CB -0.684 41.391 42.059 0.027 0.000 0.896 111 L HN 0.305 nan 8.230 nan 0.000 0.432 112 D N -0.038 120.402 120.400 0.066 0.000 2.144 112 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 112 D C 2.053 178.394 176.300 0.068 0.000 0.984 112 D CA 0.953 54.988 54.000 0.059 0.000 0.834 112 D CB -0.139 40.685 40.800 0.040 0.000 0.955 112 D HN 0.134 nan 8.370 nan 0.000 0.465 113 L N 0.568 121.833 121.223 0.070 0.000 2.093 113 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 113 L C 2.107 179.022 176.870 0.075 0.000 1.085 113 L CA 1.720 56.591 54.840 0.052 0.000 0.755 113 L CB -0.661 41.419 42.059 0.035 0.000 0.904 113 L HN 0.119 nan 8.230 nan 0.000 0.435 114 H N -0.201 118.886 119.070 0.029 0.000 2.357 114 H HA -0.052 4.503 4.556 -0.001 0.000 0.301 114 H C 1.972 177.317 175.328 0.029 0.000 1.082 114 H CA 1.487 57.557 56.048 0.037 0.000 1.342 114 H CB 0.125 29.910 29.762 0.040 0.000 1.389 114 H HN 0.434 nan 8.280 nan 0.000 0.511 115 A N 1.136 124.088 122.820 0.221 0.000 1.940 115 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 115 A C 2.567 180.190 177.584 0.065 0.000 1.176 115 A CA 1.490 53.610 52.037 0.138 0.000 0.631 115 A CB -0.817 18.236 19.000 0.088 0.000 0.814 115 A HN 0.421 nan 8.150 nan 0.000 0.446 116 L N 0.015 121.260 121.223 0.037 0.000 2.056 116 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 116 L C 2.382 179.242 176.870 -0.017 0.000 1.078 116 L CA 2.327 57.169 54.840 0.003 0.000 0.749 116 L CB -1.104 40.949 42.059 -0.009 0.000 0.901 116 L HN 0.281 nan 8.230 nan 0.000 0.433 117 G N -1.555 107.223 108.800 -0.038 0.000 2.418 117 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 117 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 117 G C 1.577 176.440 174.900 -0.060 0.000 1.158 117 G CA 0.888 45.947 45.100 -0.067 0.000 0.771 117 G HN 0.475 nan 8.290 nan 0.000 0.545 118 S N 1.074 116.744 115.700 -0.051 0.000 2.353 118 S HA -0.074 4.395 4.470 -0.001 0.000 0.222 118 S C 2.820 177.428 174.600 0.013 0.000 1.035 118 S CA 1.372 59.575 58.200 0.005 0.000 1.025 118 S CB -0.488 62.759 63.200 0.079 0.000 0.902 118 S HN 0.596 nan 8.310 nan 0.000 0.440 119 A N 1.266 124.095 122.820 0.014 0.000 1.902 119 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 119 A C 2.002 179.585 177.584 -0.002 0.000 1.181 119 A CA 1.184 53.226 52.037 0.009 0.000 0.623 119 A CB -0.462 18.542 19.000 0.007 0.000 0.818 119 A HN 0.388 nan 8.150 nan 0.000 0.443 120 Q N -1.328 118.466 119.800 -0.011 0.000 2.482 120 Q HA 0.249 4.589 4.340 -0.001 0.000 0.209 120 Q C 0.781 176.778 176.000 -0.005 0.000 0.961 120 Q CA 0.724 56.517 55.803 -0.016 0.000 0.945 120 Q CB -0.461 28.257 28.738 -0.034 0.000 1.012 120 Q HN 1.001 nan 8.270 nan 0.000 0.515 121 A N 2.275 125.096 122.820 0.001 0.000 2.578 121 A HA -0.176 4.144 4.320 -0.001 0.000 0.298 121 A C -0.282 177.313 177.584 0.019 0.000 1.472 121 A CA 0.865 52.908 52.037 0.010 0.000 0.734 121 A CB -1.749 17.258 19.000 0.013 0.000 1.091 121 A HN 0.251 nan 8.150 nan 0.000 0.426 122 D N 0.119 120.528 120.400 0.016 0.000 2.479 122 D HA 0.450 5.090 4.640 -0.001 0.000 0.247 122 D C -0.923 175.403 176.300 0.043 0.000 1.119 122 D CA -1.805 52.223 54.000 0.047 0.000 0.922 122 D CB 0.870 41.705 40.800 0.058 0.000 1.014 122 D HN 0.223 nan 8.370 nan 0.000 0.510 123 P HA -0.163 nan 4.420 nan 0.000 0.218 123 P C 1.381 178.731 177.300 0.084 0.000 1.149 123 P CA 0.941 64.075 63.100 0.055 0.000 0.817 123 P CB 0.100 31.838 31.700 0.062 0.000 0.785 124 H N 0.178 119.272 119.070 0.040 0.000 2.357 124 H HA -0.062 4.493 4.556 -0.001 0.000 0.301 124 H C 1.787 177.175 175.328 0.100 0.000 1.082 124 H CA 0.936 57.020 56.048 0.060 0.000 1.342 124 H CB -0.441 29.337 29.762 0.027 0.000 1.389 124 H HN -0.052 nan 8.280 nan 0.000 0.511 125 L N 0.896 122.166 121.223 0.078 0.000 2.046 125 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 125 L C 2.544 179.438 176.870 0.040 0.000 1.077 125 L CA 1.577 56.458 54.840 0.069 0.000 0.747 125 L CB -1.397 40.722 42.059 0.101 0.000 0.896 125 L HN 0.407 nan 8.230 nan 0.000 0.432 126 C N 0.420 119.673 119.300 -0.079 0.000 2.429 126 C HA -0.172 4.288 4.460 -0.001 0.000 0.277 126 C C 2.497 177.498 174.990 0.018 0.000 1.262 126 C CA 1.107 59.998 59.018 -0.212 0.000 1.733 126 C CB -1.003 26.555 27.740 -0.302 0.000 2.010 126 C HN 0.656 nan 8.230 nan 0.000 0.483 127 D N -0.158 120.257 120.400 0.025 0.000 2.117 127 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 127 D C 1.871 178.199 176.300 0.048 0.000 0.987 127 D CA 1.176 55.195 54.000 0.031 0.000 0.829 127 D CB -0.330 40.473 40.800 0.005 0.000 0.961 127 D HN 0.446 nan 8.370 nan 0.000 0.460 128 F N 0.795 120.687 119.950 -0.097 0.000 2.095 128 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 128 F C 1.933 177.870 175.800 0.229 0.000 1.104 128 F CA 1.427 59.456 58.000 0.048 0.000 1.232 128 F CB -0.330 38.640 39.000 -0.050 0.000 0.987 128 F HN 0.016 nan 8.300 nan 0.000 0.475 129 L N -0.200 121.148 121.223 0.208 0.000 2.093 129 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 129 L C 2.376 179.346 176.870 0.166 0.000 1.085 129 L CA 1.660 56.634 54.840 0.224 0.000 0.755 129 L CB -0.801 41.413 42.059 0.258 0.000 0.904 129 L HN 0.198 nan 8.230 nan 0.000 0.435 130 E N -0.025 120.247 120.200 0.120 0.000 2.047 130 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 130 E C 2.332 178.884 176.600 -0.079 0.000 0.987 130 E CA 1.647 58.076 56.400 0.048 0.000 0.799 130 E CB -0.043 29.698 29.700 0.069 0.000 0.752 130 E HN 0.490 nan 8.360 nan 0.000 0.449 131 S N -0.192 115.391 115.700 -0.194 0.000 2.414 131 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 131 S C 1.544 175.755 174.600 -0.649 0.000 1.022 131 S CA 1.001 58.965 58.200 -0.394 0.000 0.958 131 S CB -0.236 62.698 63.200 -0.444 0.000 0.797 131 S HN 0.310 nan 8.310 nan 0.000 0.493 132 H N -1.183 117.700 119.070 -0.311 0.000 2.604 132 H HA 0.425 4.980 4.556 -0.001 0.000 0.273 132 H C 0.748 175.703 175.328 -0.623 0.000 0.971 132 H CA 0.749 56.461 56.048 -0.560 0.000 1.249 132 H CB 0.221 29.377 29.762 -1.010 0.000 1.449 132 H HN 0.454 nan 8.280 nan 0.000 0.512 133 F N -1.535 118.359 119.950 -0.093 0.000 2.640 133 F HA 0.116 4.643 4.527 -0.000 0.000 0.285 133 F C 1.432 177.242 175.800 0.017 0.000 1.031 133 F CA -0.120 57.873 58.000 -0.011 0.000 1.240 133 F CB -0.053 38.950 39.000 0.005 0.000 1.011 133 F HN -0.061 nan 8.300 nan 0.000 0.656 134 L N 0.763 122.098 121.223 0.187 0.000 2.012 134 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 134 L C 1.959 178.861 176.870 0.053 0.000 1.073 134 L CA 2.003 56.907 54.840 0.107 0.000 0.748 134 L CB -0.829 41.271 42.059 0.068 0.000 0.891 134 L HN 0.088 nan 8.230 nan 0.000 0.431 135 D N -1.232 119.176 120.400 0.013 0.000 2.183 135 D HA -0.191 4.449 4.640 -0.001 0.000 0.203 135 D C 2.107 178.407 176.300 0.000 0.000 0.969 135 D CA 0.734 54.731 54.000 -0.005 0.000 0.842 135 D CB 0.214 40.994 40.800 -0.032 0.000 0.957 135 D HN 0.355 nan 8.370 nan 0.000 0.484 136 E N 0.445 120.645 120.200 -0.001 0.000 2.058 136 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 136 E C 1.821 178.445 176.600 0.041 0.000 0.997 136 E CA 1.399 57.801 56.400 0.004 0.000 0.801 136 E CB -0.102 29.588 29.700 -0.017 0.000 0.746 136 E HN 0.148 nan 8.360 nan 0.000 0.450 137 E N 0.107 120.357 120.200 0.082 0.000 2.047 137 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 137 E C 2.323 178.956 176.600 0.055 0.000 0.987 137 E CA 1.161 57.614 56.400 0.089 0.000 0.799 137 E CB -0.523 29.248 29.700 0.118 0.000 0.752 137 E HN 0.233 nan 8.360 nan 0.000 0.449 138 V N 1.636 121.574 119.914 0.040 0.000 2.287 138 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 138 V C 2.297 178.400 176.094 0.014 0.000 1.053 138 V CA 1.971 64.285 62.300 0.023 0.000 1.027 138 V CB -0.335 31.495 31.823 0.012 0.000 0.646 138 V HN 0.239 nan 8.190 nan 0.000 0.447 139 K N -0.664 119.741 120.400 0.008 0.000 2.057 139 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 139 K C 2.043 178.644 176.600 0.001 0.000 1.049 139 K CA 1.416 57.702 56.287 -0.002 0.000 0.931 139 K CB -0.337 32.158 32.500 -0.009 0.000 0.714 139 K HN 0.295 nan 8.250 nan 0.000 0.440 140 L N 1.378 122.610 121.223 0.014 0.000 2.056 140 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 140 L C 1.837 178.731 176.870 0.039 0.000 1.078 140 L CA 1.478 56.331 54.840 0.022 0.000 0.749 140 L CB -0.191 41.883 42.059 0.024 0.000 0.901 140 L HN 0.128 nan 8.230 nan 0.000 0.433 141 I N -0.360 120.236 120.570 0.044 0.000 2.286 141 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 141 I C 2.445 178.578 176.117 0.026 0.000 1.115 141 I CA 1.309 62.639 61.300 0.050 0.000 1.392 141 I CB -0.356 37.673 38.000 0.048 0.000 1.065 141 I HN 0.268 nan 8.210 nan 0.000 0.418 142 K N 1.744 122.148 120.400 0.007 0.000 2.057 142 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 142 K C 2.052 178.626 176.600 -0.044 0.000 1.049 142 K CA 1.645 57.925 56.287 -0.011 0.000 0.931 142 K CB -0.257 32.234 32.500 -0.014 0.000 0.714 142 K HN 0.077 nan 8.250 nan 0.000 0.440 143 K N -0.097 120.263 120.400 -0.066 0.000 2.026 143 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 143 K C 2.119 178.569 176.600 -0.250 0.000 1.048 143 K CA 1.829 58.008 56.287 -0.181 0.000 0.929 143 K CB -0.127 32.289 32.500 -0.140 0.000 0.713 143 K HN 0.215 nan 8.250 nan 0.000 0.439 144 M N -0.335 119.238 119.600 -0.044 0.000 2.159 144 M HA -0.105 4.375 4.480 -0.001 0.000 0.263 144 M C 2.228 178.552 176.300 0.041 0.000 1.063 144 M CA 1.690 57.027 55.300 0.061 0.000 1.110 144 M CB -0.411 32.284 32.600 0.159 0.000 1.374 144 M HN 0.337 nan 8.290 nan 0.000 0.411 145 G N 0.278 109.089 108.800 0.018 0.000 2.421 145 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 145 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 145 G C 1.017 175.923 174.900 0.010 0.000 1.171 145 G CA 1.114 46.225 45.100 0.018 0.000 0.775 145 G HN 0.333 nan 8.290 nan 0.000 0.543 146 D N 0.124 120.514 120.400 -0.016 0.000 2.104 146 D HA -0.086 4.553 4.640 -0.001 0.000 0.194 146 D C 2.095 178.443 176.300 0.081 0.000 0.994 146 D CA 1.026 55.028 54.000 0.004 0.000 0.830 146 D CB -0.552 40.225 40.800 -0.040 0.000 0.959 146 D HN 0.557 nan 8.370 nan 0.000 0.452 147 H N -0.474 118.616 119.070 0.033 0.000 2.353 147 H HA -0.085 4.470 4.556 -0.001 0.000 0.300 147 H C 2.007 177.248 175.328 -0.146 0.000 1.090 147 H CA 0.078 56.150 56.048 0.040 0.000 1.327 147 H CB 0.137 29.912 29.762 0.023 0.000 1.383 147 H HN 0.012 nan 8.280 nan 0.000 0.508 148 L N 0.607 121.841 121.223 0.017 0.000 2.012 148 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 148 L C 2.320 179.149 176.870 -0.069 0.000 1.073 148 L CA 1.793 56.601 54.840 -0.052 0.000 0.748 148 L CB -1.188 40.870 42.059 -0.001 0.000 0.891 148 L HN 0.296 nan 8.230 nan 0.000 0.431 149 T N -0.423 114.117 114.554 -0.023 0.000 2.708 149 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 149 T C 1.699 176.382 174.700 -0.029 0.000 1.037 149 T CA 1.818 63.908 62.100 -0.017 0.000 1.146 149 T CB -0.277 68.596 68.868 0.007 0.000 0.865 149 T HN 0.396 nan 8.240 nan 0.000 0.435 150 N N 0.699 119.395 118.700 -0.007 0.000 2.120 150 N HA -0.005 4.735 4.740 -0.001 0.000 0.188 150 N C 1.793 177.215 175.510 -0.147 0.000 1.024 150 N CA 1.061 54.118 53.050 0.012 0.000 0.852 150 N CB -0.333 38.291 38.487 0.228 0.000 1.003 150 N HN 0.359 nan 8.380 nan 0.000 0.424 151 I N 0.822 121.120 120.570 -0.453 0.000 2.179 151 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 151 I C 2.163 178.152 176.117 -0.213 0.000 1.088 151 I CA 1.222 62.210 61.300 -0.521 0.000 1.357 151 I CB -0.380 37.209 38.000 -0.684 0.000 1.051 151 I HN 0.187 nan 8.210 nan 0.000 0.409 152 Q N 0.354 120.067 119.800 -0.145 0.000 2.135 152 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 152 Q C 2.309 178.284 176.000 -0.041 0.000 0.981 152 Q CA 1.588 57.349 55.803 -0.071 0.000 0.856 152 Q CB -0.257 28.452 28.738 -0.048 0.000 0.902 152 Q HN 0.378 nan 8.270 nan 0.000 0.425 153 R N 0.635 121.113 120.500 -0.035 0.000 2.083 153 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 153 R C 2.012 178.311 176.300 -0.002 0.000 1.137 153 R CA 1.253 57.347 56.100 -0.010 0.000 0.951 153 R CB -0.158 30.144 30.300 0.002 0.000 0.851 153 R HN 0.211 nan 8.270 nan 0.000 0.434 154 L N -0.613 120.606 121.223 -0.008 0.000 2.023 154 L HA -0.106 4.234 4.340 -0.001 0.000 0.205 154 L C 2.362 179.239 176.870 0.012 0.000 1.073 154 L CA 0.807 55.655 54.840 0.014 0.000 0.745 154 L CB -0.326 41.750 42.059 0.028 0.000 0.900 154 L HN 0.080 nan 8.230 nan 0.000 0.435 155 V N 0.091 120.000 119.914 -0.008 0.000 2.626 155 V HA -0.146 3.973 4.120 -0.001 0.000 0.252 155 V C 2.491 178.589 176.094 0.007 0.000 1.067 155 V CA 1.737 64.039 62.300 0.002 0.000 1.081 155 V CB -0.713 31.100 31.823 -0.016 0.000 0.686 155 V HN 0.565 nan 8.190 nan 0.000 0.468 156 G N -0.673 108.127 108.800 0.000 0.000 2.421 156 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 156 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 156 G C 1.865 176.771 174.900 0.010 0.000 1.171 156 G CA 1.175 46.278 45.100 0.004 0.000 0.775 156 G HN 0.512 nan 8.290 nan 0.000 0.543 157 S N -0.571 115.136 115.700 0.013 0.000 2.345 157 S HA 0.004 4.473 4.470 -0.001 0.000 0.220 157 S C 1.214 175.826 174.600 0.021 0.000 1.031 157 S CA 1.251 59.461 58.200 0.017 0.000 0.996 157 S CB -0.020 63.192 63.200 0.021 0.000 0.882 157 S HN 0.481 nan 8.310 nan 0.000 0.445 158 Q N -1.252 118.564 119.800 0.026 0.000 3.345 158 Q HA 0.553 4.893 4.340 -0.001 0.000 0.204 158 Q C 0.354 176.376 176.000 0.037 0.000 0.847 158 Q CA 0.081 55.901 55.803 0.030 0.000 0.780 158 Q CB 0.457 29.214 28.738 0.032 0.000 1.426 158 Q HN 0.209 nan 8.270 nan 0.000 0.460 159 A N 1.903 124.743 122.820 0.034 0.000 1.893 159 A HA -0.305 4.015 4.320 -0.001 0.000 0.222 159 A C 1.654 179.274 177.584 0.060 0.000 1.309 159 A CA 2.681 54.743 52.037 0.042 0.000 0.681 159 A CB -1.245 17.779 19.000 0.039 0.000 0.842 159 A HN 0.843 nan 8.150 nan 0.000 0.468 160 G N -1.199 107.635 108.800 0.057 0.000 2.404 160 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.215 160 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.215 160 G C 1.535 176.490 174.900 0.091 0.000 1.174 160 G CA 1.129 46.270 45.100 0.068 0.000 0.780 160 G HN 0.518 nan 8.290 nan 0.000 0.537 161 L N 1.405 122.671 121.223 0.072 0.000 2.012 161 L HA 0.098 4.438 4.340 -0.001 0.000 0.210 161 L C 2.898 179.860 176.870 0.152 0.000 1.073 161 L CA 2.285 57.185 54.840 0.100 0.000 0.748 161 L CB -0.814 41.283 42.059 0.065 0.000 0.891 161 L HN 0.203 nan 8.230 nan 0.000 0.431 162 G N -1.500 107.365 108.800 0.109 0.000 2.446 162 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 162 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 162 G C 1.493 176.471 174.900 0.130 0.000 1.168 162 G CA 0.809 45.970 45.100 0.102 0.000 0.771 162 G HN 0.478 nan 8.290 nan 0.000 0.551 163 E N -0.788 119.490 120.200 0.129 0.000 2.058 163 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 163 E C 2.081 178.795 176.600 0.190 0.000 0.997 163 E CA 1.079 57.569 56.400 0.150 0.000 0.801 163 E CB -0.259 29.532 29.700 0.151 0.000 0.746 163 E HN 0.563 nan 8.360 nan 0.000 0.450 164 Y N 1.202 121.545 120.300 0.071 0.000 2.114 164 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 164 Y C 1.988 177.910 175.900 0.036 0.000 1.143 164 Y CA 1.538 59.666 58.100 0.047 0.000 1.135 164 Y CB -0.280 38.200 38.460 0.033 0.000 0.980 164 Y HN -0.032 nan 8.280 nan 0.000 0.499 165 L N -1.191 120.106 121.223 0.124 0.000 2.042 165 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 165 L C 2.368 179.207 176.870 -0.052 0.000 1.076 165 L CA 1.614 56.454 54.840 -0.001 0.000 0.749 165 L CB -0.781 41.340 42.059 0.103 0.000 0.893 165 L HN 0.297 nan 8.230 nan 0.000 0.432 166 F N 0.894 120.778 119.950 -0.110 0.000 2.126 166 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 166 F C 2.667 178.330 175.800 -0.228 0.000 1.096 166 F CA 1.869 59.778 58.000 -0.151 0.000 1.255 166 F CB -0.181 38.734 39.000 -0.140 0.000 0.997 166 F HN 0.089 nan 8.300 nan 0.000 0.479 167 E N 0.307 120.380 120.200 -0.212 0.000 2.072 167 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 167 E C 2.254 178.601 176.600 -0.422 0.000 0.985 167 E CA 0.901 57.104 56.400 -0.328 0.000 0.801 167 E CB -0.023 29.569 29.700 -0.179 0.000 0.750 167 E HN 0.260 nan 8.360 nan 0.000 0.452 168 R N 0.052 120.282 120.500 -0.451 0.000 2.073 168 R HA -0.044 4.295 4.340 -0.001 0.000 0.229 168 R C 2.288 178.385 176.300 -0.339 0.000 1.120 168 R CA 0.637 56.478 56.100 -0.431 0.000 0.967 168 R CB -0.810 29.188 30.300 -0.504 0.000 0.862 168 R HN 0.210 nan 8.270 nan 0.000 0.436 169 L N -0.323 120.737 121.223 -0.271 0.000 2.416 169 L HA 0.116 4.455 4.340 -0.001 0.000 0.216 169 L C 1.690 178.515 176.870 -0.075 0.000 1.098 169 L CA 1.468 56.245 54.840 -0.106 0.000 0.840 169 L CB -0.227 41.793 42.059 -0.064 0.000 0.981 169 L HN 0.113 nan 8.230 nan 0.000 0.462 170 T N -1.658 112.655 114.554 -0.403 0.000 3.087 170 T HA 0.087 4.437 4.350 -0.001 0.000 0.237 170 T C 1.454 175.832 174.700 -0.538 0.000 0.990 170 T CA 0.119 61.941 62.100 -0.465 0.000 1.160 170 T CB 0.117 68.431 68.868 -0.922 0.000 0.923 170 T HN -0.065 nan 8.240 nan 0.000 0.442 171 L N 1.514 122.279 121.223 -0.763 0.000 2.478 171 L HA 0.273 4.612 4.340 -0.001 0.000 0.223 171 L C 1.728 178.323 176.870 -0.458 0.000 1.140 171 L CA 1.255 55.739 54.840 -0.593 0.000 0.842 171 L CB -0.477 41.196 42.059 -0.643 0.000 0.953 171 L HN 0.096 nan 8.230 nan 0.000 0.452 172 K N -1.579 118.486 120.400 -0.558 0.000 2.520 172 K HA 0.053 4.373 4.320 -0.001 0.000 0.205 172 K C 0.396 176.383 176.600 -1.022 0.000 1.035 172 K CA 0.256 56.172 56.287 -0.618 0.000 1.188 172 K CB 0.033 32.214 32.500 -0.532 0.000 0.894 172 K HN 0.443 nan 8.250 nan 0.000 0.497 173 H N -2.327 116.623 119.070 -0.200 0.000 1.933 173 H HA 0.217 4.773 4.556 -0.001 0.000 0.174 173 H C -0.468 174.801 175.328 -0.099 0.000 0.918 173 H CA -0.242 55.722 56.048 -0.140 0.000 0.958 173 H CB 0.832 30.517 29.762 -0.128 0.000 1.056 173 H HN 0.207 nan 8.280 nan 0.000 0.350 174 D N 0.000 120.398 120.400 -0.003 0.000 6.856 174 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 174 D CA 0.000 54.042 54.000 0.071 0.000 0.868 174 D CB 0.000 40.851 40.800 0.085 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683