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 1wqh_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDEALFDAEE KMEKAVAVAR DDLSTIRTGR ANPGMFSRIT IDYYGAATPI DATA SEQUENCE TQLASINVPE ARLVVIKPYE ANQLRAIETA IRNSDLGVNP TNDGALIRVA DATA SEQUENCE VPQLTEERRR ELVKQAKHKG EEAKVSVRNI RRKAMEELHR IRKEGEAGED DATA SEQUENCE EVGRAEKDLD KTTHQYVTQI DELVKHKEGE LLE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.961 176.117 -0.260 0.000 1.063 2 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 2 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 3 D N 2.329 122.505 120.400 -0.374 0.000 2.091 3 D HA -0.164 4.476 4.640 0.000 0.000 0.199 3 D C 1.802 177.553 176.300 -0.916 0.000 0.980 3 D CA 2.117 55.626 54.000 -0.819 0.000 0.831 3 D CB -0.015 40.371 40.800 -0.690 0.000 0.987 3 D HN 0.650 nan 8.370 nan 0.000 0.460 4 E N 0.756 120.686 120.200 -0.450 0.000 2.086 4 E HA -0.251 4.099 4.350 0.000 0.000 0.200 4 E C 1.925 178.446 176.600 -0.132 0.000 1.012 4 E CA 1.536 57.800 56.400 -0.226 0.000 0.812 4 E CB -0.015 29.612 29.700 -0.121 0.000 0.743 4 E HN 0.170 nan 8.360 nan 0.000 0.453 5 A N 1.059 123.801 122.820 -0.130 0.000 1.855 5 A HA -0.132 4.189 4.320 0.000 0.000 0.215 5 A C 2.280 179.861 177.584 -0.005 0.000 1.191 5 A CA 1.152 53.154 52.037 -0.058 0.000 0.613 5 A CB -0.617 18.344 19.000 -0.065 0.000 0.829 5 A HN 0.375 nan 8.150 nan 0.000 0.442 6 L N -1.328 119.888 121.223 -0.013 0.000 2.156 6 L HA -0.092 4.248 4.340 0.000 0.000 0.208 6 L C 2.294 179.355 176.870 0.317 0.000 1.095 6 L CA 1.253 56.163 54.840 0.116 0.000 0.770 6 L CB -0.585 41.546 42.059 0.120 0.000 0.914 6 L HN 0.366 nan 8.230 nan 0.000 0.439 7 F N -0.335 119.621 119.950 0.010 0.000 2.293 7 F HA -0.122 4.406 4.527 0.001 0.000 0.297 7 F C 2.477 178.278 175.800 0.002 0.000 1.089 7 F CA 0.539 58.545 58.000 0.011 0.000 1.377 7 F CB -0.831 38.174 39.000 0.008 0.000 1.051 7 F HN 0.145 nan 8.300 nan 0.000 0.511 8 D N 0.071 120.581 120.400 0.184 0.000 2.194 8 D HA -0.027 4.613 4.640 0.000 0.000 0.204 8 D C 2.211 178.543 176.300 0.053 0.000 0.964 8 D CA 0.979 55.032 54.000 0.088 0.000 0.846 8 D CB 0.199 41.026 40.800 0.045 0.000 0.962 8 D HN 0.163 nan 8.370 nan 0.000 0.490 9 A N 0.878 123.736 122.820 0.063 0.000 1.854 9 A HA -0.134 4.186 4.320 0.000 0.000 0.214 9 A C 2.134 179.732 177.584 0.025 0.000 1.192 9 A CA 1.583 53.641 52.037 0.035 0.000 0.611 9 A CB -0.608 18.419 19.000 0.044 0.000 0.832 9 A HN 0.314 nan 8.150 nan 0.000 0.442 10 E N -0.031 120.210 120.200 0.069 0.000 2.038 10 E HA -0.293 4.057 4.350 0.000 0.000 0.195 10 E C 1.983 178.540 176.600 -0.072 0.000 1.000 10 E CA 1.603 58.039 56.400 0.061 0.000 0.803 10 E CB -0.272 29.508 29.700 0.133 0.000 0.750 10 E HN 0.707 nan 8.360 nan 0.000 0.448 11 E N 0.249 120.431 120.200 -0.029 0.000 2.118 11 E HA -0.212 4.138 4.350 0.000 0.000 0.195 11 E C 1.842 178.380 176.600 -0.102 0.000 0.992 11 E CA 1.214 57.578 56.400 -0.061 0.000 0.804 11 E CB 0.092 29.785 29.700 -0.012 0.000 0.741 11 E HN 0.164 nan 8.360 nan 0.000 0.458 12 K N -0.563 119.787 120.400 -0.082 0.000 2.418 12 K HA 0.046 4.366 4.320 0.000 0.000 0.195 12 K C 1.861 178.375 176.600 -0.143 0.000 1.035 12 K CA 0.359 56.593 56.287 -0.088 0.000 1.003 12 K CB 0.155 32.626 32.500 -0.048 0.000 0.793 12 K HN 0.233 nan 8.250 nan 0.000 0.494 13 M N 0.441 119.903 119.600 -0.229 0.000 2.388 13 M HA -0.081 4.399 4.480 0.000 0.000 0.265 13 M C 1.452 177.419 176.300 -0.556 0.000 1.088 13 M CA 1.228 56.324 55.300 -0.341 0.000 1.134 13 M CB 0.264 32.646 32.600 -0.364 0.000 1.384 13 M HN 0.109 nan 8.290 nan 0.000 0.447 14 E N 0.075 119.912 120.200 -0.605 0.000 2.385 14 E HA -0.118 4.232 4.350 0.000 0.000 0.194 14 E C 1.684 178.145 176.600 -0.231 0.000 1.013 14 E CA 0.498 56.580 56.400 -0.529 0.000 0.866 14 E CB -0.193 29.274 29.700 -0.388 0.000 0.832 14 E HN 0.436 nan 8.360 nan 0.000 0.500 15 K N 1.569 121.859 120.400 -0.182 0.000 2.155 15 K HA 0.001 4.321 4.320 0.000 0.000 0.203 15 K C 2.127 178.674 176.600 -0.089 0.000 1.052 15 K CA 0.996 57.221 56.287 -0.103 0.000 0.948 15 K CB -0.051 32.402 32.500 -0.079 0.000 0.728 15 K HN 0.115 nan 8.250 nan 0.000 0.448 16 A N 0.489 123.244 122.820 -0.110 0.000 1.968 16 A HA -0.020 4.301 4.320 0.000 0.000 0.217 16 A C 2.043 179.590 177.584 -0.061 0.000 1.169 16 A CA 1.022 53.014 52.037 -0.075 0.000 0.638 16 A CB -0.248 18.708 19.000 -0.073 0.000 0.812 16 A HN 0.155 nan 8.150 nan 0.000 0.446 17 V N -0.318 119.546 119.914 -0.083 0.000 2.809 17 V HA -0.150 3.970 4.120 0.000 0.000 0.256 17 V C 2.844 178.930 176.094 -0.013 0.000 1.080 17 V CA 1.549 63.834 62.300 -0.026 0.000 1.102 17 V CB -0.845 30.990 31.823 0.020 0.000 0.705 17 V HN 0.587 nan 8.190 nan 0.000 0.475 18 A N -0.207 122.596 122.820 -0.029 0.000 1.930 18 A HA -0.064 4.256 4.320 0.000 0.000 0.215 18 A C 2.333 179.911 177.584 -0.009 0.000 1.176 18 A CA 1.498 53.527 52.037 -0.014 0.000 0.632 18 A CB -0.400 18.588 19.000 -0.020 0.000 0.819 18 A HN 0.316 nan 8.150 nan 0.000 0.445 19 V N -0.047 119.857 119.914 -0.017 0.000 2.358 19 V HA -0.202 3.918 4.120 0.000 0.000 0.246 19 V C 3.027 179.119 176.094 -0.003 0.000 1.047 19 V CA 1.820 64.114 62.300 -0.010 0.000 1.035 19 V CB -1.104 30.710 31.823 -0.015 0.000 0.658 19 V HN 0.583 nan 8.190 nan 0.000 0.452 20 A N 0.372 123.189 122.820 -0.004 0.000 1.898 20 A HA -0.238 4.083 4.320 0.000 0.000 0.216 20 A C 2.422 180.012 177.584 0.010 0.000 1.181 20 A CA 1.928 53.966 52.037 0.002 0.000 0.620 20 A CB -0.579 18.420 19.000 -0.001 0.000 0.819 20 A HN 0.503 nan 8.150 nan 0.000 0.442 21 R N -0.209 120.299 120.500 0.012 0.000 2.091 21 R HA -0.214 4.127 4.340 0.000 0.000 0.238 21 R C 1.461 177.773 176.300 0.019 0.000 1.136 21 R CA 2.152 58.265 56.100 0.021 0.000 0.959 21 R CB -0.542 29.772 30.300 0.024 0.000 0.856 21 R HN 0.421 nan 8.270 nan 0.000 0.437 22 D N 0.319 120.727 120.400 0.013 0.000 2.144 22 D HA -0.132 4.508 4.640 0.000 0.000 0.199 22 D C 1.434 177.742 176.300 0.012 0.000 0.984 22 D CA 1.338 55.345 54.000 0.013 0.000 0.834 22 D CB -0.085 40.720 40.800 0.008 0.000 0.955 22 D HN 0.293 nan 8.370 nan 0.000 0.465 23 D N -0.501 119.906 120.400 0.012 0.000 2.137 23 D HA -0.019 4.621 4.640 0.000 0.000 0.202 23 D C 2.151 178.458 176.300 0.013 0.000 0.970 23 D CA 0.373 54.380 54.000 0.012 0.000 0.837 23 D CB 0.150 40.959 40.800 0.014 0.000 0.981 23 D HN 0.239 nan 8.370 nan 0.000 0.475 24 L N 1.257 122.491 121.223 0.017 0.000 2.275 24 L HA -0.110 4.230 4.340 0.000 0.000 0.215 24 L C 2.400 179.281 176.870 0.018 0.000 1.119 24 L CA 0.789 55.641 54.840 0.020 0.000 0.790 24 L CB -0.389 41.685 42.059 0.026 0.000 0.919 24 L HN 0.027 nan 8.230 nan 0.000 0.443 25 S N -2.025 113.686 115.700 0.018 0.000 2.528 25 S HA -0.089 4.381 4.470 0.000 0.000 0.219 25 S C 1.857 176.465 174.600 0.013 0.000 0.985 25 S CA 0.662 58.874 58.200 0.019 0.000 0.914 25 S CB -0.468 62.746 63.200 0.023 0.000 0.776 25 S HN 0.516 nan 8.310 nan 0.000 0.526 26 T N 0.062 114.618 114.554 0.004 0.000 3.148 26 T HA 0.226 4.576 4.350 0.000 0.000 0.253 26 T C 0.450 175.131 174.700 -0.033 0.000 1.134 26 T CA -0.176 61.916 62.100 -0.014 0.000 1.051 26 T CB -0.794 68.064 68.868 -0.017 0.000 0.959 26 T HN 0.246 nan 8.240 nan 0.000 0.525 27 I N 3.252 123.811 120.570 -0.018 0.000 2.347 27 I HA 0.362 4.533 4.170 0.000 0.000 0.294 27 I C 0.849 176.950 176.117 -0.027 0.000 1.090 27 I CA -1.561 59.725 61.300 -0.024 0.000 1.314 27 I CB -0.864 37.132 38.000 -0.006 0.000 1.423 27 I HN 0.568 nan 8.210 nan 0.000 0.503 28 R N 3.783 124.248 120.500 -0.057 0.000 2.585 28 R HA 0.150 4.490 4.340 0.000 0.000 0.275 28 R C 0.778 177.065 176.300 -0.022 0.000 1.018 28 R CA 1.059 57.126 56.100 -0.054 0.000 1.072 28 R CB 0.441 30.673 30.300 -0.113 0.000 0.953 28 R HN 0.847 nan 8.270 nan 0.000 0.419 29 T N 0.050 114.604 114.554 0.000 0.000 3.186 29 T HA 0.330 4.680 4.350 0.000 0.000 0.292 29 T C 0.615 175.323 174.700 0.014 0.000 0.915 29 T CA -0.030 62.074 62.100 0.007 0.000 0.902 29 T CB 0.197 69.072 68.868 0.011 0.000 1.192 29 T HN 1.196 nan 8.240 nan 0.000 0.563 30 G N 0.958 109.772 108.800 0.023 0.000 2.733 30 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 30 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 30 G C 0.494 175.411 174.900 0.029 0.000 1.373 30 G CA 0.898 46.015 45.100 0.029 0.000 0.838 30 G HN 1.576 nan 8.290 nan 0.000 0.588 31 R N -0.115 120.403 120.500 0.030 0.000 3.331 31 R HA 0.338 4.679 4.340 0.000 0.000 0.316 31 R C 1.657 177.984 176.300 0.045 0.000 0.631 31 R CA 2.562 58.679 56.100 0.029 0.000 1.595 31 R CB -2.252 28.061 30.300 0.022 0.000 1.609 31 R HN 3.249 nan 8.270 nan 0.000 0.455 32 A N -0.182 122.678 122.820 0.067 0.000 2.439 32 A HA 0.331 4.651 4.320 0.000 0.000 0.686 32 A C 0.085 177.731 177.584 0.104 0.000 0.142 32 A CA 1.654 53.760 52.037 0.115 0.000 0.040 32 A CB -1.476 17.592 19.000 0.113 0.000 3.973 32 A HN 2.870 nan 8.150 nan 0.000 0.548 33 N N -0.586 118.211 118.700 0.161 0.000 3.322 33 N HA 0.631 5.372 4.740 0.000 0.000 0.233 33 N C -2.479 173.144 175.510 0.189 0.000 1.399 33 N CA -0.897 52.227 53.050 0.123 0.000 0.894 33 N CB 0.882 39.416 38.487 0.079 0.000 1.440 33 N HN 0.147 nan 8.380 nan 0.000 0.503 34 P HA 0.004 nan 4.420 nan 0.000 0.221 34 P C 1.313 178.702 177.300 0.149 0.000 1.145 34 P CA 1.419 64.592 63.100 0.122 0.000 0.795 34 P CB -0.079 31.655 31.700 0.057 0.000 0.775 35 G N -0.457 108.409 108.800 0.111 0.000 2.402 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 35 G C 1.799 176.736 174.900 0.062 0.000 1.162 35 G CA 1.833 46.978 45.100 0.076 0.000 0.777 35 G HN 0.254 nan 8.290 nan 0.000 0.539 36 M N 0.683 120.318 119.600 0.059 0.000 2.065 36 M HA 0.273 4.754 4.480 0.000 0.000 0.259 36 M C 1.586 177.758 176.300 -0.214 0.000 1.069 36 M CA 1.101 56.331 55.300 -0.117 0.000 1.110 36 M CB -1.554 30.905 32.600 -0.235 0.000 1.328 36 M HN 0.137 nan 8.290 nan 0.000 0.405 37 F N 0.928 120.874 119.950 -0.006 0.000 2.661 37 F HA 0.460 4.987 4.527 0.000 0.000 0.356 37 F C 1.335 177.129 175.800 -0.010 0.000 1.244 37 F CA 0.600 58.594 58.000 -0.010 0.000 1.290 37 F CB 0.167 39.161 39.000 -0.011 0.000 1.677 37 F HN 0.383 nan 8.300 nan 0.000 0.649 38 S N -0.278 115.463 115.700 0.067 0.000 2.184 38 S HA 0.080 4.550 4.470 0.000 0.000 0.253 38 S C 1.887 176.494 174.600 0.011 0.000 0.950 38 S CA 0.440 58.668 58.200 0.047 0.000 1.541 38 S CB -0.217 63.014 63.200 0.051 0.000 1.172 38 S HN 0.426 nan 8.310 nan 0.000 0.577 39 R N 0.970 121.461 120.500 -0.015 0.000 2.275 39 R HA 0.622 4.962 4.340 0.000 0.000 0.199 39 R C 0.968 177.257 176.300 -0.018 0.000 0.989 39 R CA 1.019 57.108 56.100 -0.020 0.000 1.016 39 R CB -1.605 28.674 30.300 -0.036 0.000 0.918 39 R HN 0.876 nan 8.270 nan 0.000 0.473 40 I N 1.487 122.048 120.570 -0.014 0.000 2.396 40 I HA 0.746 4.916 4.170 0.000 0.000 0.289 40 I C 0.800 176.920 176.117 0.004 0.000 1.056 40 I CA -0.010 61.288 61.300 -0.005 0.000 1.365 40 I CB -0.062 37.944 38.000 0.010 0.000 1.407 40 I HN 0.704 nan 8.210 nan 0.000 0.509 41 T N 3.283 117.837 114.554 -0.001 0.000 2.949 41 T HA 1.024 5.374 4.350 0.000 0.000 0.287 41 T C -0.166 174.532 174.700 -0.003 0.000 1.034 41 T CA -0.035 62.065 62.100 -0.001 0.000 1.018 41 T CB 0.953 69.823 68.868 0.003 0.000 1.135 41 T HN 2.477 nan 8.240 nan 0.000 0.532 42 I N 1.134 121.702 120.570 -0.003 0.000 2.610 42 I HA 0.618 4.788 4.170 0.000 0.000 0.289 42 I C -0.421 175.708 176.117 0.019 0.000 1.163 42 I CA -1.238 60.060 61.300 -0.002 0.000 1.044 42 I CB 1.320 39.310 38.000 -0.017 0.000 1.251 42 I HN 0.875 nan 8.210 nan 0.000 0.424 43 D N 3.845 124.252 120.400 0.011 0.000 2.433 43 D HA -0.013 4.627 4.640 0.000 0.000 0.274 43 D C -0.428 175.886 176.300 0.023 0.000 1.344 43 D CA 0.925 54.934 54.000 0.015 0.000 0.989 43 D CB -0.172 40.619 40.800 -0.014 0.000 1.116 43 D HN 0.590 nan 8.370 nan 0.000 0.533 44 Y N 3.877 124.123 120.300 -0.091 0.000 2.313 44 Y HA 0.193 4.743 4.550 0.000 0.000 0.332 44 Y C 0.108 175.977 175.900 -0.051 0.000 1.071 44 Y CA -1.358 56.667 58.100 -0.125 0.000 1.169 44 Y CB 0.527 38.979 38.460 -0.012 0.000 1.192 44 Y HN 0.308 nan 8.280 nan 0.000 0.487 45 Y N 5.448 125.553 120.300 -0.326 0.000 3.031 45 Y HA -0.275 4.275 4.550 0.000 0.000 0.229 45 Y C 1.240 177.076 175.900 -0.108 0.000 0.937 45 Y CA 1.323 59.280 58.100 -0.237 0.000 0.793 45 Y CB -1.251 37.001 38.460 -0.347 0.000 0.975 45 Y HN 0.952 nan 8.280 nan 0.000 0.453 46 G N -1.479 107.336 108.800 0.025 0.000 2.793 46 G HA2 0.013 3.973 3.960 0.000 0.000 0.197 46 G HA3 0.013 3.973 3.960 0.000 0.000 0.197 46 G C 0.464 175.386 174.900 0.036 0.000 2.112 46 G CA -0.176 44.946 45.100 0.037 0.000 1.556 46 G HN 0.928 nan 8.290 nan 0.000 0.534 47 A N 0.547 123.404 122.820 0.061 0.000 2.336 47 A HA 0.946 5.266 4.320 0.000 0.000 0.278 47 A C 0.615 178.239 177.584 0.068 0.000 1.371 47 A CA 1.168 53.243 52.037 0.064 0.000 0.842 47 A CB 0.264 19.311 19.000 0.079 0.000 1.363 47 A HN 2.268 nan 8.150 nan 0.000 0.517 48 A N -1.264 121.592 122.820 0.061 0.000 2.355 48 A HA 0.737 5.057 4.320 0.000 0.000 0.324 48 A C -0.390 177.226 177.584 0.053 0.000 1.117 48 A CA -0.346 51.722 52.037 0.051 0.000 0.785 48 A CB 1.091 20.107 19.000 0.027 0.000 1.254 48 A HN 0.900 nan 8.150 nan 0.000 0.453 49 T N 2.747 117.323 114.554 0.036 0.000 2.952 49 T HA 0.559 4.909 4.350 0.000 0.000 0.305 49 T C -3.019 171.671 174.700 -0.017 0.000 1.064 49 T CA -1.042 61.063 62.100 0.009 0.000 1.008 49 T CB 1.699 70.554 68.868 -0.021 0.000 1.078 49 T HN 0.386 nan 8.240 nan 0.000 0.459 50 P HA 0.115 nan 4.420 nan 0.000 0.264 50 P C 1.223 178.506 177.300 -0.028 0.000 1.193 50 P CA -0.154 62.941 63.100 -0.009 0.000 0.763 50 P CB 0.282 31.983 31.700 0.003 0.000 0.810 51 I N 1.655 122.216 120.570 -0.015 0.000 2.264 51 I HA -0.198 3.972 4.170 0.000 0.000 0.248 51 I C 1.957 178.060 176.117 -0.024 0.000 1.111 51 I CA 2.272 63.555 61.300 -0.029 0.000 1.382 51 I CB -2.190 35.819 38.000 0.015 0.000 1.060 51 I HN 0.519 nan 8.210 nan 0.000 0.418 52 T N -1.441 113.122 114.554 0.015 0.000 3.155 52 T HA -0.179 4.171 4.350 0.000 0.000 0.264 52 T C 1.499 176.214 174.700 0.026 0.000 1.160 52 T CA 0.887 63.004 62.100 0.028 0.000 1.075 52 T CB -0.305 68.593 68.868 0.050 0.000 0.921 52 T HN 0.676 nan 8.240 nan 0.000 0.533 53 Q N 0.144 119.946 119.800 0.002 0.000 2.246 53 Q HA 0.319 4.659 4.340 0.000 0.000 0.222 53 Q C 1.236 177.241 176.000 0.007 0.000 0.851 53 Q CA 0.040 55.851 55.803 0.013 0.000 0.945 53 Q CB 0.223 28.956 28.738 -0.008 0.000 1.122 53 Q HN 0.518 nan 8.270 nan 0.000 0.508 54 L N -0.219 120.945 121.223 -0.097 0.000 2.858 54 L HA 0.536 4.876 4.340 0.000 0.000 0.251 54 L C 0.549 177.091 176.870 -0.546 0.000 1.149 54 L CA -0.264 54.385 54.840 -0.317 0.000 0.955 54 L CB 0.862 42.659 42.059 -0.436 0.000 1.289 54 L HN 0.024 nan 8.230 nan 0.000 0.542 55 A N -0.309 122.403 122.820 -0.180 0.000 2.352 55 A HA 0.608 4.928 4.320 0.000 0.000 0.299 55 A C 0.064 177.707 177.584 0.098 0.000 1.160 55 A CA -0.327 51.632 52.037 -0.130 0.000 0.933 55 A CB 1.142 20.097 19.000 -0.074 0.000 1.387 55 A HN -0.063 nan 8.150 nan 0.000 0.487 56 S N 0.873 116.608 115.700 0.058 0.000 2.835 56 S HA 0.361 4.831 4.470 0.000 0.000 0.286 56 S C 0.804 175.429 174.600 0.042 0.000 1.194 56 S CA 0.133 58.393 58.200 0.100 0.000 1.031 56 S CB -1.504 61.736 63.200 0.067 0.000 1.216 56 S HN 1.704 nan 8.310 nan 0.000 0.502 57 I N 0.316 120.918 120.570 0.053 0.000 4.613 57 I HA -0.376 3.795 4.170 0.000 0.000 0.257 57 I C 0.069 176.183 176.117 -0.006 0.000 1.288 57 I CA 0.983 62.296 61.300 0.022 0.000 2.128 57 I CB -3.021 34.988 38.000 0.015 0.000 2.143 57 I HN 0.753 nan 8.210 nan 0.000 0.442 58 N N 0.590 119.273 118.700 -0.027 0.000 2.834 58 N HA 0.021 4.761 4.740 0.000 0.000 0.306 58 N C 0.081 175.547 175.510 -0.073 0.000 1.120 58 N CA 1.150 54.152 53.050 -0.080 0.000 0.783 58 N CB -1.511 36.915 38.487 -0.101 0.000 0.997 58 N HN 0.762 nan 8.380 nan 0.000 0.590 59 V N 2.442 122.316 119.914 -0.066 0.000 2.529 59 V HA 0.134 4.254 4.120 0.000 0.000 0.292 59 V C -0.898 175.159 176.094 -0.062 0.000 1.028 59 V CA -0.614 61.657 62.300 -0.049 0.000 1.074 59 V CB 1.166 32.967 31.823 -0.037 0.000 0.958 59 V HN 0.678 nan 8.190 nan 0.000 0.481 60 P HA -0.059 nan 4.420 nan 0.000 0.206 60 P C 0.985 178.264 177.300 -0.035 0.000 1.209 60 P CA 1.093 64.170 63.100 -0.038 0.000 0.923 60 P CB 0.190 31.881 31.700 -0.016 0.000 0.761 61 E N -2.407 117.779 120.200 -0.023 0.000 5.052 61 E HA -0.369 3.981 4.350 0.000 0.000 0.167 61 E C 0.958 177.551 176.600 -0.011 0.000 1.146 61 E CA 1.255 57.645 56.400 -0.018 0.000 2.262 61 E CB -1.828 27.858 29.700 -0.023 0.000 1.785 61 E HN 0.377 nan 8.360 nan 0.000 0.455 62 A N -0.920 121.894 122.820 -0.009 0.000 3.570 62 A HA -0.100 4.220 4.320 0.000 0.000 0.214 62 A C 1.034 178.622 177.584 0.007 0.000 1.297 62 A CA 1.193 53.231 52.037 0.001 0.000 1.172 62 A CB -1.417 17.584 19.000 0.001 0.000 0.810 62 A HN 0.070 nan 8.150 nan 0.000 0.390 63 R N 0.432 120.935 120.500 0.006 0.000 2.165 63 R HA -0.124 4.217 4.340 0.000 0.000 0.254 63 R C 0.768 177.073 176.300 0.009 0.000 1.153 63 R CA 2.444 58.549 56.100 0.009 0.000 0.971 63 R CB -0.582 29.721 30.300 0.005 0.000 0.878 63 R HN 0.641 nan 8.270 nan 0.000 0.449 64 L N -1.780 119.440 121.223 -0.005 0.000 2.299 64 L HA 0.603 4.943 4.340 0.000 0.000 0.268 64 L C -0.707 176.134 176.870 -0.047 0.000 1.012 64 L CA -1.417 53.411 54.840 -0.020 0.000 0.816 64 L CB 1.782 43.825 42.059 -0.026 0.000 1.355 64 L HN -0.288 nan 8.230 nan 0.000 0.457 65 V N 0.658 120.516 119.914 -0.093 0.000 2.711 65 V HA 0.438 4.559 4.120 0.000 0.000 0.304 65 V C -0.749 175.245 176.094 -0.167 0.000 1.097 65 V CA -0.554 61.648 62.300 -0.163 0.000 0.906 65 V CB 2.217 33.852 31.823 -0.314 0.000 1.015 65 V HN 0.445 nan 8.190 nan 0.000 0.427 66 V N 5.728 125.563 119.914 -0.132 0.000 2.444 66 V HA 0.539 4.659 4.120 0.000 0.000 0.294 66 V C 0.309 176.343 176.094 -0.101 0.000 1.022 66 V CA -0.218 62.021 62.300 -0.102 0.000 0.850 66 V CB 1.387 33.172 31.823 -0.063 0.000 0.992 66 V HN 0.727 nan 8.190 nan 0.000 0.426 67 I N 3.253 123.763 120.570 -0.101 0.000 6.622 67 I HA 0.582 4.752 4.170 0.000 0.000 0.221 67 I C 0.858 176.945 176.117 -0.051 0.000 0.836 67 I CA 0.339 61.586 61.300 -0.089 0.000 1.756 67 I CB 0.086 38.022 38.000 -0.107 0.000 1.344 67 I HN 0.683 nan 8.210 nan 0.000 0.460 68 K N 1.020 121.390 120.400 -0.048 0.000 2.062 68 K HA 0.021 4.342 4.320 0.000 0.000 1.030 68 K C -2.947 173.634 176.600 -0.032 0.000 0.820 68 K CA -0.560 55.710 56.287 -0.027 0.000 0.954 68 K CB -3.195 29.303 32.500 -0.002 0.000 3.382 68 K HN 0.230 nan 8.250 nan 0.000 0.135 69 P HA 0.358 nan 4.420 nan 0.000 0.274 69 P C 0.195 177.438 177.300 -0.094 0.000 1.260 69 P CA 0.044 63.016 63.100 -0.214 0.000 0.793 69 P CB 0.015 31.585 31.700 -0.218 0.000 1.048 70 Y N -3.076 117.230 120.300 0.009 0.000 2.839 70 Y HA 0.681 5.232 4.550 0.000 0.000 0.361 70 Y C 0.448 176.381 175.900 0.055 0.000 1.008 70 Y CA -0.613 57.502 58.100 0.025 0.000 1.534 70 Y CB -0.890 37.582 38.460 0.020 0.000 1.395 70 Y HN 0.278 nan 8.280 nan 0.000 0.534 71 E N 0.252 120.462 120.200 0.017 0.000 2.539 71 E HA 0.619 4.970 4.350 0.000 0.000 0.332 71 E C 0.107 176.720 176.600 0.021 0.000 0.910 71 E CA -0.208 56.221 56.400 0.049 0.000 0.785 71 E CB 0.370 30.105 29.700 0.058 0.000 1.406 71 E HN 0.506 nan 8.360 nan 0.000 0.391 72 A N 1.505 124.349 122.820 0.040 0.000 1.865 72 A HA -0.005 4.315 4.320 0.000 0.000 0.217 72 A C 2.217 179.813 177.584 0.019 0.000 1.191 72 A CA 2.648 54.700 52.037 0.025 0.000 0.623 72 A CB -0.878 18.140 19.000 0.031 0.000 0.826 72 A HN 1.724 nan 8.150 nan 0.000 0.444 73 N N -1.199 117.521 118.700 0.034 0.000 2.567 73 N HA 0.270 5.011 4.740 0.000 0.000 0.195 73 N C 1.546 177.063 175.510 0.011 0.000 1.242 73 N CA 1.605 54.671 53.050 0.027 0.000 0.884 73 N CB -0.774 37.741 38.487 0.047 0.000 1.007 73 N HN 0.923 nan 8.380 nan 0.000 0.450 74 Q N -0.479 119.323 119.800 0.003 0.000 2.423 74 Q HA 0.384 4.724 4.340 0.000 0.000 0.231 74 Q C 2.222 178.200 176.000 -0.037 0.000 0.894 74 Q CA 0.451 56.242 55.803 -0.019 0.000 0.938 74 Q CB -0.375 28.349 28.738 -0.024 0.000 1.079 74 Q HN 0.621 nan 8.270 nan 0.000 0.552 75 L N 0.795 121.998 121.223 -0.034 0.000 2.051 75 L HA -0.300 4.040 4.340 0.000 0.000 0.214 75 L C 3.264 180.119 176.870 -0.026 0.000 1.076 75 L CA 2.553 57.373 54.840 -0.034 0.000 0.758 75 L CB -1.001 41.042 42.059 -0.026 0.000 0.890 75 L HN 0.624 nan 8.230 nan 0.000 0.433 76 R N 0.289 120.777 120.500 -0.020 0.000 2.122 76 R HA -0.197 4.143 4.340 0.000 0.000 0.236 76 R C 2.300 178.590 176.300 -0.018 0.000 1.129 76 R CA 2.273 58.363 56.100 -0.016 0.000 0.925 76 R CB -1.982 28.309 30.300 -0.015 0.000 0.850 76 R HN 0.522 nan 8.270 nan 0.000 0.431 77 A N 0.062 122.867 122.820 -0.024 0.000 2.119 77 A HA 0.217 4.538 4.320 0.000 0.000 0.217 77 A C 2.389 179.961 177.584 -0.019 0.000 1.153 77 A CA 1.172 53.195 52.037 -0.023 0.000 0.692 77 A CB -0.223 18.758 19.000 -0.032 0.000 0.799 77 A HN 0.568 nan 8.150 nan 0.000 0.458 78 I N -0.331 120.225 120.570 -0.024 0.000 2.233 78 I HA -0.160 4.011 4.170 0.000 0.000 0.243 78 I C 3.066 179.183 176.117 0.000 0.000 1.093 78 I CA 1.388 62.677 61.300 -0.019 0.000 1.380 78 I CB -0.579 37.398 38.000 -0.039 0.000 1.067 78 I HN 0.523 nan 8.210 nan 0.000 0.413 79 E N 0.341 120.539 120.200 -0.003 0.000 2.072 79 E HA -0.263 4.087 4.350 0.000 0.000 0.191 79 E C 2.224 178.831 176.600 0.011 0.000 0.985 79 E CA 1.856 58.261 56.400 0.007 0.000 0.801 79 E CB -1.349 28.351 29.700 -0.001 0.000 0.750 79 E HN 0.453 nan 8.360 nan 0.000 0.452 80 T N -0.690 113.866 114.554 0.003 0.000 2.833 80 T HA 0.072 4.422 4.350 0.000 0.000 0.269 80 T C 2.203 176.905 174.700 0.004 0.000 1.054 80 T CA 2.060 64.161 62.100 0.002 0.000 1.135 80 T CB -0.549 68.317 68.868 -0.004 0.000 0.869 80 T HN 0.535 nan 8.240 nan 0.000 0.466 81 A N 1.062 123.886 122.820 0.005 0.000 1.883 81 A HA 0.032 4.352 4.320 0.000 0.000 0.217 81 A C 2.203 179.798 177.584 0.018 0.000 1.186 81 A CA 1.686 53.728 52.037 0.008 0.000 0.624 81 A CB -0.702 18.304 19.000 0.009 0.000 0.822 81 A HN 0.649 nan 8.150 nan 0.000 0.444 82 I N -0.758 119.835 120.570 0.038 0.000 2.928 82 I HA -0.122 4.048 4.170 0.000 0.000 0.266 82 I C 3.079 179.218 176.117 0.037 0.000 1.234 82 I CA 0.767 62.104 61.300 0.061 0.000 1.483 82 I CB -0.339 37.736 38.000 0.126 0.000 1.097 82 I HN 0.412 nan 8.210 nan 0.000 0.455 83 R N 0.970 121.485 120.500 0.023 0.000 2.062 83 R HA -0.125 4.215 4.340 0.000 0.000 0.231 83 R C 1.860 178.162 176.300 0.002 0.000 1.136 83 R CA 1.850 57.957 56.100 0.013 0.000 0.948 83 R CB -1.756 28.549 30.300 0.008 0.000 0.845 83 R HN 0.360 nan 8.270 nan 0.000 0.430 84 N N 1.185 119.885 118.700 -0.001 0.000 2.258 84 N HA -0.114 4.627 4.740 0.000 0.000 0.187 84 N C 1.042 176.543 175.510 -0.015 0.000 1.012 84 N CA 1.314 54.359 53.050 -0.008 0.000 0.870 84 N CB -0.518 37.964 38.487 -0.008 0.000 0.977 84 N HN 0.629 nan 8.380 nan 0.000 0.434 85 S N 1.361 117.051 115.700 -0.017 0.000 2.566 85 S HA -0.071 4.399 4.470 0.000 0.000 0.280 85 S C 1.228 175.801 174.600 -0.045 0.000 1.343 85 S CA -0.232 57.945 58.200 -0.038 0.000 1.036 85 S CB 0.918 64.089 63.200 -0.048 0.000 0.866 85 S HN 0.359 nan 8.310 nan 0.000 0.526 86 D N 3.706 124.068 120.400 -0.062 0.000 2.234 86 D HA -0.122 4.518 4.640 0.000 0.000 0.205 86 D C 1.862 178.118 176.300 -0.074 0.000 0.962 86 D CA 0.832 54.796 54.000 -0.061 0.000 0.855 86 D CB -0.432 40.331 40.800 -0.062 0.000 0.951 86 D HN 0.644 nan 8.370 nan 0.000 0.500 87 L N 0.517 121.670 121.223 -0.116 0.000 2.137 87 L HA -0.093 4.247 4.340 0.000 0.000 0.213 87 L C 1.554 178.377 176.870 -0.077 0.000 1.085 87 L CA 1.329 56.077 54.840 -0.153 0.000 0.760 87 L CB -1.197 40.674 42.059 -0.313 0.000 0.893 87 L HN 0.331 nan 8.230 nan 0.000 0.434 88 G N -0.229 108.547 108.800 -0.041 0.000 2.473 88 G HA2 -0.008 3.953 3.960 0.000 0.000 0.289 88 G HA3 -0.008 3.953 3.960 0.000 0.000 0.289 88 G C -0.529 174.382 174.900 0.018 0.000 1.084 88 G CA 0.090 45.184 45.100 -0.010 0.000 1.215 88 G HN 0.557 nan 8.290 nan 0.000 0.527 89 V N 0.466 120.405 119.914 0.042 0.000 2.876 89 V HA 0.820 4.941 4.120 0.000 0.000 0.312 89 V C -0.170 175.962 176.094 0.063 0.000 1.085 89 V CA -1.529 60.819 62.300 0.080 0.000 0.945 89 V CB 1.911 33.838 31.823 0.174 0.000 1.017 89 V HN 0.310 nan 8.190 nan 0.000 0.428 90 N N 4.785 123.516 118.700 0.053 0.000 2.437 90 N HA 0.577 5.317 4.740 0.000 0.000 0.243 90 N C -2.921 172.607 175.510 0.031 0.000 1.041 90 N CA -1.367 51.703 53.050 0.034 0.000 0.940 90 N CB 1.532 40.032 38.487 0.023 0.000 1.133 90 N HN 0.629 nan 8.380 nan 0.000 0.506 91 P HA 0.304 nan 4.420 nan 0.000 0.305 91 P C -0.344 176.959 177.300 0.006 0.000 1.378 91 P CA -0.516 62.594 63.100 0.017 0.000 0.926 91 P CB 1.632 33.349 31.700 0.028 0.000 1.051 92 T N -0.071 114.481 114.554 -0.004 0.000 2.919 92 T HA 0.550 4.901 4.350 0.000 0.000 0.282 92 T C -0.587 174.105 174.700 -0.012 0.000 1.020 92 T CA -0.684 61.412 62.100 -0.006 0.000 0.994 92 T CB 1.175 70.039 68.868 -0.007 0.000 1.180 92 T HN 0.341 nan 8.240 nan 0.000 0.566 93 N N 0.502 119.195 118.700 -0.011 0.000 2.629 93 N HA 0.154 4.895 4.740 0.000 0.000 0.277 93 N C -0.369 175.135 175.510 -0.011 0.000 1.188 93 N CA -0.282 52.760 53.050 -0.014 0.000 0.835 93 N CB 1.677 40.155 38.487 -0.014 0.000 1.420 93 N HN 0.860 nan 8.380 nan 0.000 0.542 94 D N 2.081 122.475 120.400 -0.011 0.000 2.310 94 D HA 0.097 4.737 4.640 0.000 0.000 0.212 94 D C 1.251 177.548 176.300 -0.006 0.000 0.965 94 D CA 1.352 55.347 54.000 -0.008 0.000 0.879 94 D CB 0.136 40.931 40.800 -0.008 0.000 0.921 94 D HN 0.707 nan 8.370 nan 0.000 0.510 95 G N -1.682 107.115 108.800 -0.006 0.000 2.559 95 G HA2 0.205 4.165 3.960 0.000 0.000 0.202 95 G HA3 0.205 4.165 3.960 0.000 0.000 0.202 95 G C 0.519 175.417 174.900 -0.002 0.000 0.992 95 G CA -0.185 44.913 45.100 -0.003 0.000 0.764 95 G HN 1.040 nan 8.290 nan 0.000 0.525 96 A N -1.741 121.076 122.820 -0.005 0.000 2.604 96 A HA 0.772 5.093 4.320 0.000 0.000 0.206 96 A C -0.001 177.576 177.584 -0.011 0.000 1.959 96 A CA 0.841 52.875 52.037 -0.005 0.000 1.535 96 A CB -0.731 18.271 19.000 0.003 0.000 0.924 96 A HN 2.136 nan 8.150 nan 0.000 0.640 97 L N -0.041 121.172 121.223 -0.018 0.000 2.710 97 L HA 0.739 5.079 4.340 0.000 0.000 0.262 97 L C -0.909 175.942 176.870 -0.032 0.000 0.940 97 L CA -0.371 54.454 54.840 -0.026 0.000 0.944 97 L CB 0.341 42.387 42.059 -0.021 0.000 1.348 97 L HN 0.319 nan 8.230 nan 0.000 0.425 98 I N 2.838 123.382 120.570 -0.044 0.000 2.308 98 I HA 0.446 4.616 4.170 0.000 0.000 0.293 98 I C 0.645 176.724 176.117 -0.062 0.000 1.078 98 I CA -0.290 60.982 61.300 -0.047 0.000 1.292 98 I CB 0.869 38.839 38.000 -0.050 0.000 1.423 98 I HN 0.746 nan 8.210 nan 0.000 0.493 99 R N 5.752 126.223 120.500 -0.048 0.000 2.294 99 R HA 0.652 4.992 4.340 0.000 0.000 0.319 99 R C -1.356 174.916 176.300 -0.047 0.000 0.984 99 R CA -0.499 55.568 56.100 -0.055 0.000 0.861 99 R CB 1.442 31.720 30.300 -0.038 0.000 1.104 99 R HN 0.387 nan 8.270 nan 0.000 0.451 100 V N 3.067 122.940 119.914 -0.067 0.000 2.540 100 V HA 0.518 4.638 4.120 0.000 0.000 0.302 100 V C -0.374 175.712 176.094 -0.014 0.000 1.035 100 V CA -1.002 61.278 62.300 -0.034 0.000 0.873 100 V CB 1.754 33.545 31.823 -0.054 0.000 0.992 100 V HN 0.899 nan 8.190 nan 0.000 0.428 101 A N 3.990 126.820 122.820 0.016 0.000 2.294 101 A HA 0.780 5.100 4.320 0.000 0.000 0.316 101 A C 0.046 177.665 177.584 0.057 0.000 1.359 101 A CA -0.341 51.712 52.037 0.026 0.000 0.956 101 A CB 0.442 19.453 19.000 0.018 0.000 1.155 101 A HN 1.483 nan 8.150 nan 0.000 0.544 102 V N 4.114 124.075 119.914 0.078 0.000 2.415 102 V HA 0.473 4.593 4.120 0.000 0.000 0.267 102 V C -1.682 174.447 176.094 0.057 0.000 1.042 102 V CA -1.314 61.047 62.300 0.101 0.000 1.000 102 V CB -0.354 31.556 31.823 0.145 0.000 1.015 102 V HN 0.742 nan 8.190 nan 0.000 0.478 103 P HA 0.267 nan 4.420 nan 0.000 0.277 103 P C -0.350 176.964 177.300 0.024 0.000 1.276 103 P CA -0.484 62.632 63.100 0.027 0.000 0.788 103 P CB 0.436 32.149 31.700 0.021 0.000 1.114 104 Q N 0.078 119.888 119.800 0.017 0.000 2.354 104 Q HA 0.231 4.571 4.340 0.000 0.000 0.244 104 Q C -0.757 175.249 176.000 0.010 0.000 0.969 104 Q CA -0.441 55.370 55.803 0.013 0.000 0.885 104 Q CB 0.230 28.974 28.738 0.010 0.000 1.241 104 Q HN 0.297 nan 8.270 nan 0.000 0.461 105 L N 2.462 123.690 121.223 0.007 0.000 2.417 105 L HA 0.244 4.585 4.340 0.000 0.000 0.268 105 L C 0.530 177.402 176.870 0.002 0.000 1.158 105 L CA -0.610 54.232 54.840 0.003 0.000 0.819 105 L CB 0.904 42.964 42.059 0.002 0.000 1.112 105 L HN 0.798 nan 8.230 nan 0.000 0.458 106 T N -2.254 112.300 114.554 0.000 0.000 2.910 106 T HA 0.060 4.410 4.350 0.000 0.000 0.293 106 T C 0.842 175.542 174.700 -0.000 0.000 1.015 106 T CA -0.735 61.365 62.100 -0.000 0.000 1.094 106 T CB 1.452 70.319 68.868 -0.002 0.000 0.968 106 T HN 0.743 nan 8.240 nan 0.000 0.521 107 E N 0.466 120.666 120.200 0.001 0.000 2.331 107 E HA -0.204 4.146 4.350 0.000 0.000 0.199 107 E C 1.411 178.011 176.600 -0.000 0.000 1.008 107 E CA 1.169 57.569 56.400 0.001 0.000 0.843 107 E CB 0.071 29.772 29.700 0.002 0.000 0.761 107 E HN 0.785 nan 8.360 nan 0.000 0.507 108 E N 0.014 120.213 120.200 -0.002 0.000 2.033 108 E HA -0.019 4.331 4.350 0.000 0.000 0.189 108 E C 2.034 178.631 176.600 -0.006 0.000 0.979 108 E CA 0.626 57.024 56.400 -0.004 0.000 0.802 108 E CB -0.016 29.681 29.700 -0.004 0.000 0.763 108 E HN 0.057 nan 8.360 nan 0.000 0.449 109 R N 0.552 121.048 120.500 -0.007 0.000 2.120 109 R HA -0.020 4.320 4.340 0.000 0.000 0.234 109 R C 2.215 178.510 176.300 -0.009 0.000 1.123 109 R CA 0.841 56.935 56.100 -0.011 0.000 0.975 109 R CB 0.008 30.300 30.300 -0.013 0.000 0.866 109 R HN 0.089 nan 8.270 nan 0.000 0.446 110 R N 0.372 120.869 120.500 -0.005 0.000 2.088 110 R HA -0.189 4.151 4.340 0.000 0.000 0.232 110 R C 2.206 178.505 176.300 -0.001 0.000 1.136 110 R CA 2.021 58.119 56.100 -0.002 0.000 0.926 110 R CB -0.426 29.874 30.300 0.001 0.000 0.837 110 R HN 0.246 nan 8.270 nan 0.000 0.429 111 R N 1.287 121.787 120.500 -0.000 0.000 2.339 111 R HA -0.090 4.251 4.340 0.000 0.000 0.199 111 R C 1.654 177.953 176.300 -0.001 0.000 1.018 111 R CA 1.575 57.676 56.100 0.002 0.000 1.036 111 R CB 0.001 30.302 30.300 0.002 0.000 0.899 111 R HN 0.230 nan 8.270 nan 0.000 0.473 112 E N 1.283 121.480 120.200 -0.006 0.000 2.122 112 E HA -0.071 4.279 4.350 0.000 0.000 0.190 112 E C 1.777 178.371 176.600 -0.011 0.000 0.977 112 E CA 0.914 57.307 56.400 -0.011 0.000 0.820 112 E CB -0.361 29.330 29.700 -0.016 0.000 0.770 112 E HN 0.439 nan 8.360 nan 0.000 0.462 113 L N 0.498 121.715 121.223 -0.009 0.000 2.046 113 L HA -0.115 4.225 4.340 0.000 0.000 0.208 113 L C 2.491 179.363 176.870 0.005 0.000 1.077 113 L CA 1.067 55.903 54.840 -0.007 0.000 0.747 113 L CB -0.593 41.461 42.059 -0.008 0.000 0.896 113 L HN 0.099 nan 8.230 nan 0.000 0.432 114 V N -0.235 119.683 119.914 0.007 0.000 2.380 114 V HA -0.284 3.836 4.120 0.000 0.000 0.251 114 V C 2.613 178.720 176.094 0.021 0.000 1.063 114 V CA 1.594 63.903 62.300 0.014 0.000 1.055 114 V CB -0.585 31.246 31.823 0.013 0.000 0.657 114 V HN 0.370 nan 8.190 nan 0.000 0.455 115 K N -0.489 119.921 120.400 0.017 0.000 2.103 115 K HA -0.073 4.247 4.320 0.000 0.000 0.204 115 K C 2.151 178.777 176.600 0.043 0.000 1.052 115 K CA 0.935 57.238 56.287 0.027 0.000 0.945 115 K CB -0.441 32.067 32.500 0.012 0.000 0.722 115 K HN 0.333 nan 8.250 nan 0.000 0.443 116 Q N -0.080 119.731 119.800 0.019 0.000 2.369 116 Q HA 0.091 4.432 4.340 0.000 0.000 0.206 116 Q C 1.659 177.704 176.000 0.075 0.000 0.963 116 Q CA 0.869 56.690 55.803 0.029 0.000 0.894 116 Q CB -0.039 28.690 28.738 -0.015 0.000 0.965 116 Q HN 0.267 nan 8.270 nan 0.000 0.475 117 A N 0.100 122.952 122.820 0.054 0.000 1.943 117 A HA -0.050 4.271 4.320 0.000 0.000 0.213 117 A C 1.941 179.555 177.584 0.050 0.000 1.181 117 A CA 0.677 52.742 52.037 0.046 0.000 0.653 117 A CB -0.009 19.009 19.000 0.030 0.000 0.833 117 A HN 0.171 nan 8.150 nan 0.000 0.451 118 K N -0.805 119.627 120.400 0.053 0.000 2.025 118 K HA -0.158 4.162 4.320 0.000 0.000 0.207 118 K C 2.048 178.676 176.600 0.046 0.000 1.049 118 K CA 1.256 57.567 56.287 0.040 0.000 0.933 118 K CB -0.482 32.041 32.500 0.037 0.000 0.714 118 K HN 0.641 nan 8.250 nan 0.000 0.438 119 H N 1.397 120.466 119.070 -0.003 0.000 2.319 119 H HA -0.192 4.364 4.556 0.001 0.000 0.297 119 H C 2.251 177.577 175.328 -0.003 0.000 1.097 119 H CA 2.759 58.805 56.048 -0.003 0.000 1.285 119 H CB 0.286 30.046 29.762 -0.004 0.000 1.368 119 H HN 0.184 nan 8.280 nan 0.000 0.495 120 K N 0.574 121.033 120.400 0.099 0.000 2.057 120 K HA -0.050 4.270 4.320 0.000 0.000 0.207 120 K C 2.601 179.187 176.600 -0.023 0.000 1.049 120 K CA 1.253 57.569 56.287 0.048 0.000 0.931 120 K CB -1.412 31.128 32.500 0.067 0.000 0.714 120 K HN 0.550 nan 8.250 nan 0.000 0.440 121 G N 0.543 109.330 108.800 -0.020 0.000 2.408 121 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 121 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 121 G C 1.616 176.482 174.900 -0.055 0.000 1.150 121 G CA 0.934 46.016 45.100 -0.029 0.000 0.776 121 G HN 0.650 nan 8.290 nan 0.000 0.542 122 E N 0.697 120.844 120.200 -0.089 0.000 2.110 122 E HA -0.153 4.197 4.350 0.000 0.000 0.193 122 E C 2.669 179.191 176.600 -0.130 0.000 0.988 122 E CA 1.630 57.963 56.400 -0.112 0.000 0.804 122 E CB -0.073 29.535 29.700 -0.153 0.000 0.745 122 E HN 0.523 nan 8.360 nan 0.000 0.458 123 E N 0.614 120.708 120.200 -0.177 0.000 2.072 123 E HA -0.042 4.308 4.350 0.000 0.000 0.191 123 E C 1.958 178.519 176.600 -0.066 0.000 0.985 123 E CA 1.289 57.611 56.400 -0.130 0.000 0.801 123 E CB -0.789 28.830 29.700 -0.134 0.000 0.750 123 E HN 0.440 nan 8.360 nan 0.000 0.452 124 A N 0.691 123.480 122.820 -0.052 0.000 1.972 124 A HA -0.175 4.146 4.320 0.000 0.000 0.219 124 A C 2.277 179.846 177.584 -0.025 0.000 1.169 124 A CA 1.907 53.926 52.037 -0.031 0.000 0.635 124 A CB -0.221 18.767 19.000 -0.021 0.000 0.810 124 A HN 0.431 nan 8.150 nan 0.000 0.446 125 K N -0.469 119.914 120.400 -0.028 0.000 1.980 125 K HA -0.067 4.253 4.320 0.000 0.000 0.208 125 K C 1.930 178.524 176.600 -0.011 0.000 1.043 125 K CA 1.462 57.741 56.287 -0.014 0.000 0.938 125 K CB -0.524 31.966 32.500 -0.017 0.000 0.724 125 K HN 0.454 nan 8.250 nan 0.000 0.438 126 V N -0.539 119.362 119.914 -0.022 0.000 2.982 126 V HA -0.198 3.922 4.120 0.000 0.000 0.265 126 V C 1.995 178.081 176.094 -0.013 0.000 1.122 126 V CA 2.120 64.410 62.300 -0.016 0.000 1.143 126 V CB -0.220 31.588 31.823 -0.024 0.000 0.726 126 V HN 0.221 nan 8.190 nan 0.000 0.507 127 S N 0.676 116.366 115.700 -0.017 0.000 2.362 127 S HA -0.113 4.357 4.470 0.000 0.000 0.221 127 S C 1.967 176.560 174.600 -0.012 0.000 1.032 127 S CA 1.627 59.817 58.200 -0.016 0.000 0.973 127 S CB -0.218 62.969 63.200 -0.022 0.000 0.849 127 S HN 1.023 nan 8.310 nan 0.000 0.465 128 V N 0.640 120.550 119.914 -0.006 0.000 2.515 128 V HA -0.016 4.105 4.120 0.000 0.000 0.250 128 V C 2.250 178.357 176.094 0.021 0.000 1.058 128 V CA 1.478 63.782 62.300 0.007 0.000 1.064 128 V CB -0.897 30.943 31.823 0.028 0.000 0.675 128 V HN 0.349 nan 8.190 nan 0.000 0.461 129 R N 0.596 121.107 120.500 0.019 0.000 2.070 129 R HA -0.082 4.258 4.340 0.000 0.000 0.233 129 R C 2.356 178.663 176.300 0.012 0.000 1.137 129 R CA 1.758 57.871 56.100 0.022 0.000 0.945 129 R CB -0.624 29.688 30.300 0.019 0.000 0.845 129 R HN 0.511 nan 8.270 nan 0.000 0.430 130 N N 0.856 119.558 118.700 0.004 0.000 2.272 130 N HA -0.124 4.616 4.740 0.000 0.000 0.185 130 N C 1.733 177.241 175.510 -0.004 0.000 1.014 130 N CA 1.094 54.143 53.050 -0.001 0.000 0.870 130 N CB -0.084 38.400 38.487 -0.004 0.000 0.975 130 N HN 0.266 nan 8.380 nan 0.000 0.433 131 I N 0.253 120.821 120.570 -0.004 0.000 2.406 131 I HA -0.119 4.051 4.170 0.000 0.000 0.249 131 I C 2.495 178.610 176.117 -0.003 0.000 1.122 131 I CA 0.473 61.769 61.300 -0.007 0.000 1.431 131 I CB -0.050 37.943 38.000 -0.011 0.000 1.087 131 I HN 0.061 nan 8.210 nan 0.000 0.424 132 R N 0.919 121.422 120.500 0.006 0.000 2.148 132 R HA -0.182 4.158 4.340 0.000 0.000 0.227 132 R C 2.340 178.629 176.300 -0.019 0.000 1.103 132 R CA 1.222 57.325 56.100 0.006 0.000 0.983 132 R CB -0.030 30.284 30.300 0.024 0.000 0.874 132 R HN 0.124 nan 8.270 nan 0.000 0.451 133 R N 0.871 121.361 120.500 -0.016 0.000 2.115 133 R HA -0.077 4.263 4.340 0.000 0.000 0.226 133 R C 2.106 178.379 176.300 -0.045 0.000 1.100 133 R CA 1.567 57.651 56.100 -0.026 0.000 0.980 133 R CB -0.066 30.229 30.300 -0.008 0.000 0.875 133 R HN 0.069 nan 8.270 nan 0.000 0.445 134 K N -0.510 119.870 120.400 -0.034 0.000 2.062 134 K HA -0.020 4.300 4.320 0.000 0.000 0.205 134 K C 1.872 178.439 176.600 -0.056 0.000 1.051 134 K CA 1.182 57.447 56.287 -0.037 0.000 0.941 134 K CB -0.177 32.310 32.500 -0.022 0.000 0.719 134 K HN 0.195 nan 8.250 nan 0.000 0.440 135 A N 1.336 124.125 122.820 -0.052 0.000 1.873 135 A HA -0.239 4.082 4.320 0.000 0.000 0.218 135 A C 2.124 179.628 177.584 -0.134 0.000 1.193 135 A CA 2.045 54.043 52.037 -0.065 0.000 0.629 135 A CB -0.635 18.344 19.000 -0.035 0.000 0.826 135 A HN 0.475 nan 8.150 nan 0.000 0.447 136 M N -0.562 118.926 119.600 -0.186 0.000 2.213 136 M HA -0.039 4.441 4.480 0.000 0.000 0.263 136 M C 0.516 176.407 176.300 -0.683 0.000 1.062 136 M CA 1.438 56.494 55.300 -0.407 0.000 1.105 136 M CB -0.334 32.066 32.600 -0.334 0.000 1.385 136 M HN 0.223 nan 8.290 nan 0.000 0.417 137 E N 0.227 120.233 120.200 -0.324 0.000 2.368 137 E HA 0.125 4.475 4.350 0.000 0.000 0.283 137 E C 0.379 176.930 176.600 -0.081 0.000 1.476 137 E CA 0.145 56.453 56.400 -0.152 0.000 1.786 137 E CB -0.139 29.538 29.700 -0.038 0.000 1.518 137 E HN 0.524 nan 8.360 nan 0.000 0.456 138 E N -0.987 119.153 120.200 -0.101 0.000 2.447 138 E HA 0.110 4.460 4.350 0.000 0.000 0.244 138 E C 1.134 177.714 176.600 -0.034 0.000 1.098 138 E CA 0.141 56.514 56.400 -0.044 0.000 1.724 138 E CB -0.598 29.072 29.700 -0.051 0.000 3.247 138 E HN 0.238 nan 8.360 nan 0.000 1.055 139 L N 1.067 122.247 121.223 -0.072 0.000 1.997 139 L HA -0.258 4.083 4.340 0.000 0.000 0.216 139 L C 2.242 179.160 176.870 0.080 0.000 1.074 139 L CA 2.265 57.089 54.840 -0.027 0.000 0.763 139 L CB -0.840 41.182 42.059 -0.061 0.000 0.890 139 L HN 0.369 nan 8.230 nan 0.000 0.434 140 H N -1.034 118.032 119.070 -0.006 0.000 2.319 140 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 140 H C 2.554 177.878 175.328 -0.007 0.000 1.092 140 H CA 1.304 57.349 56.048 -0.005 0.000 1.302 140 H CB 0.020 29.780 29.762 -0.003 0.000 1.373 140 H HN 0.225 nan 8.280 nan 0.000 0.497 141 R N 1.125 121.702 120.500 0.127 0.000 2.081 141 R HA -0.127 4.213 4.340 0.000 0.000 0.235 141 R C 2.214 178.536 176.300 0.036 0.000 1.131 141 R CA 1.241 57.377 56.100 0.060 0.000 0.960 141 R CB -0.245 30.076 30.300 0.035 0.000 0.856 141 R HN 0.309 nan 8.270 nan 0.000 0.436 142 I N 0.705 121.293 120.570 0.029 0.000 2.502 142 I HA -0.311 3.859 4.170 0.000 0.000 0.258 142 I C 2.620 178.748 176.117 0.018 0.000 1.172 142 I CA 1.464 62.773 61.300 0.014 0.000 1.430 142 I CB -0.159 37.842 38.000 0.001 0.000 1.086 142 I HN 0.299 nan 8.210 nan 0.000 0.440 143 R N 0.684 121.204 120.500 0.033 0.000 2.146 143 R HA -0.057 4.283 4.340 0.000 0.000 0.206 143 R C 2.168 178.477 176.300 0.014 0.000 1.049 143 R CA 0.408 56.522 56.100 0.023 0.000 1.029 143 R CB -0.133 30.186 30.300 0.031 0.000 0.949 143 R HN -0.085 nan 8.270 nan 0.000 0.471 144 K N 1.420 121.830 120.400 0.017 0.000 2.001 144 K HA -0.178 4.142 4.320 0.000 0.000 0.223 144 K C 1.575 178.179 176.600 0.006 0.000 1.055 144 K CA 2.383 58.675 56.287 0.009 0.000 0.965 144 K CB -0.095 32.414 32.500 0.014 0.000 0.730 144 K HN 0.247 nan 8.250 nan 0.000 0.449 145 E N -0.455 119.750 120.200 0.007 0.000 2.516 145 E HA 0.049 4.399 4.350 0.000 0.000 0.199 145 E C 0.602 177.203 176.600 0.002 0.000 1.069 145 E CA 0.869 57.271 56.400 0.003 0.000 0.876 145 E CB -0.425 29.276 29.700 0.002 0.000 0.843 145 E HN 0.560 nan 8.360 nan 0.000 0.530 146 G N 2.254 111.056 108.800 0.003 0.000 2.351 146 G HA2 -0.307 3.654 3.960 0.000 0.000 0.297 146 G HA3 -0.307 3.654 3.960 0.000 0.000 0.297 146 G C 0.022 174.922 174.900 -0.001 0.000 1.054 146 G CA 0.400 45.501 45.100 0.002 0.000 1.123 146 G HN 0.370 nan 8.290 nan 0.000 0.512 147 E N -0.420 119.779 120.200 -0.002 0.000 2.496 147 E HA 0.562 4.912 4.350 0.000 0.000 0.202 147 E C 0.772 177.368 176.600 -0.008 0.000 1.021 147 E CA 0.489 56.885 56.400 -0.006 0.000 1.015 147 E CB 0.650 30.344 29.700 -0.009 0.000 1.102 147 E HN 1.214 nan 8.360 nan 0.000 0.452 148 A N 0.093 122.911 122.820 -0.004 0.000 2.567 148 A HA 0.596 4.917 4.320 0.000 0.000 0.291 148 A C -0.191 177.393 177.584 0.000 0.000 1.048 148 A CA -0.458 51.576 52.037 -0.004 0.000 0.661 148 A CB 0.306 19.301 19.000 -0.008 0.000 1.288 148 A HN 0.158 nan 8.150 nan 0.000 0.424 149 G N -0.369 108.431 108.800 0.001 0.000 2.491 149 G HA2 0.403 4.363 3.960 0.000 0.000 0.238 149 G HA3 0.403 4.363 3.960 0.000 0.000 0.238 149 G C 0.665 175.568 174.900 0.005 0.000 1.277 149 G CA 0.519 45.620 45.100 0.002 0.000 0.851 149 G HN 1.117 nan 8.290 nan 0.000 0.573 150 E N 0.407 120.610 120.200 0.005 0.000 2.268 150 E HA -0.162 4.188 4.350 0.000 0.000 0.195 150 E C 1.083 177.689 176.600 0.009 0.000 0.995 150 E CA 1.201 57.605 56.400 0.007 0.000 0.836 150 E CB 0.061 29.762 29.700 0.003 0.000 0.763 150 E HN 0.430 nan 8.360 nan 0.000 0.491 151 D N 0.599 121.003 120.400 0.007 0.000 2.349 151 D HA -0.085 4.555 4.640 0.000 0.000 0.224 151 D C 1.540 177.847 176.300 0.011 0.000 1.029 151 D CA 0.622 54.627 54.000 0.009 0.000 0.879 151 D CB 0.230 41.034 40.800 0.006 0.000 0.906 151 D HN 0.513 nan 8.370 nan 0.000 0.528 152 E N -1.124 119.082 120.200 0.010 0.000 2.306 152 E HA -0.008 4.342 4.350 0.000 0.000 0.201 152 E C 1.708 178.315 176.600 0.011 0.000 0.874 152 E CA 0.152 56.557 56.400 0.009 0.000 0.972 152 E CB 0.361 30.064 29.700 0.004 0.000 0.957 152 E HN 0.026 nan 8.360 nan 0.000 0.492 153 V N 1.025 120.947 119.914 0.014 0.000 2.307 153 V HA -0.117 4.003 4.120 0.000 0.000 0.245 153 V C 2.421 178.534 176.094 0.032 0.000 1.045 153 V CA 1.993 64.306 62.300 0.022 0.000 1.024 153 V CB -0.697 31.145 31.823 0.031 0.000 0.651 153 V HN 0.486 nan 8.190 nan 0.000 0.449 154 G N -0.779 108.039 108.800 0.031 0.000 2.471 154 G HA2 -0.241 3.720 3.960 0.000 0.000 0.219 154 G HA3 -0.241 3.720 3.960 0.000 0.000 0.219 154 G C 1.733 176.650 174.900 0.029 0.000 1.125 154 G CA 0.615 45.735 45.100 0.034 0.000 0.775 154 G HN 0.411 nan 8.290 nan 0.000 0.548 155 R N 0.052 120.566 120.500 0.024 0.000 2.093 155 R HA 0.191 4.532 4.340 0.000 0.000 0.224 155 R C 2.780 179.098 176.300 0.029 0.000 1.101 155 R CA 1.126 57.240 56.100 0.024 0.000 0.979 155 R CB -0.149 30.164 30.300 0.022 0.000 0.877 155 R HN 0.272 nan 8.270 nan 0.000 0.441 156 A N 0.294 123.131 122.820 0.028 0.000 2.067 156 A HA -0.065 4.255 4.320 0.000 0.000 0.217 156 A C 1.705 179.306 177.584 0.029 0.000 1.156 156 A CA 0.860 52.915 52.037 0.030 0.000 0.683 156 A CB -0.173 18.836 19.000 0.015 0.000 0.808 156 A HN 0.342 nan 8.150 nan 0.000 0.455 157 E N -0.370 119.848 120.200 0.030 0.000 2.077 157 E HA -0.208 4.142 4.350 0.000 0.000 0.193 157 E C 1.913 178.532 176.600 0.032 0.000 0.989 157 E CA 1.393 57.812 56.400 0.033 0.000 0.800 157 E CB -0.060 29.675 29.700 0.058 0.000 0.746 157 E HN 0.445 nan 8.360 nan 0.000 0.452 158 K N 0.982 121.401 120.400 0.031 0.000 2.288 158 K HA -0.124 4.197 4.320 0.000 0.000 0.201 158 K C 1.445 178.062 176.600 0.028 0.000 1.048 158 K CA 1.057 57.358 56.287 0.025 0.000 0.956 158 K CB 0.070 32.582 32.500 0.020 0.000 0.746 158 K HN -0.042 nan 8.250 nan 0.000 0.461 159 D N -0.396 120.026 120.400 0.037 0.000 2.183 159 D HA -0.061 4.580 4.640 0.000 0.000 0.205 159 D C 1.678 178.011 176.300 0.056 0.000 0.962 159 D CA 0.534 54.562 54.000 0.047 0.000 0.849 159 D CB 0.143 40.979 40.800 0.060 0.000 0.978 159 D HN 0.159 nan 8.370 nan 0.000 0.488 160 L N 0.207 121.462 121.223 0.053 0.000 2.027 160 L HA -0.143 4.198 4.340 0.000 0.000 0.206 160 L C 1.413 178.321 176.870 0.062 0.000 1.074 160 L CA 1.469 56.345 54.840 0.060 0.000 0.745 160 L CB -0.247 41.834 42.059 0.036 0.000 0.898 160 L HN -0.015 nan 8.230 nan 0.000 0.433 161 D N 0.664 121.091 120.400 0.046 0.000 2.133 161 D HA -0.216 4.424 4.640 0.000 0.000 0.195 161 D C 2.348 178.687 176.300 0.065 0.000 0.997 161 D CA 2.023 56.047 54.000 0.041 0.000 0.840 161 D CB -0.046 40.762 40.800 0.014 0.000 0.947 161 D HN 0.343 nan 8.370 nan 0.000 0.452 162 K N 0.323 120.757 120.400 0.057 0.000 2.097 162 K HA -0.097 4.224 4.320 0.000 0.000 0.205 162 K C 2.164 178.804 176.600 0.066 0.000 1.050 162 K CA 1.898 58.227 56.287 0.070 0.000 0.938 162 K CB -1.555 30.968 32.500 0.038 0.000 0.718 162 K HN 0.423 nan 8.250 nan 0.000 0.442 163 T N -1.725 112.865 114.554 0.061 0.000 2.770 163 T HA -0.150 4.201 4.350 0.000 0.000 0.263 163 T C 2.221 176.982 174.700 0.102 0.000 1.039 163 T CA 2.200 64.326 62.100 0.044 0.000 1.142 163 T CB -0.750 68.198 68.868 0.134 0.000 0.868 163 T HN 0.371 nan 8.240 nan 0.000 0.435 164 T N 0.793 115.443 114.554 0.160 0.000 2.635 164 T HA -0.193 4.157 4.350 0.000 0.000 0.267 164 T C 1.749 176.541 174.700 0.153 0.000 1.040 164 T CA 2.111 64.316 62.100 0.176 0.000 1.156 164 T CB -0.780 68.164 68.868 0.126 0.000 0.863 164 T HN 0.706 nan 8.240 nan 0.000 0.430 165 H N 0.842 119.927 119.070 0.025 0.000 2.352 165 H HA -0.018 4.538 4.556 0.000 0.000 0.299 165 H C 2.477 177.787 175.328 -0.031 0.000 1.097 165 H CA 2.012 58.060 56.048 0.000 0.000 1.311 165 H CB -0.343 29.412 29.762 -0.011 0.000 1.377 165 H HN 0.347 nan 8.280 nan 0.000 0.504 166 Q N -0.830 118.872 119.800 -0.164 0.000 2.045 166 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 166 Q C 1.773 177.603 176.000 -0.283 0.000 0.991 166 Q CA 2.030 57.650 55.803 -0.304 0.000 0.851 166 Q CB -0.201 28.299 28.738 -0.396 0.000 0.911 166 Q HN 0.575 nan 8.270 nan 0.000 0.418 167 Y N -0.689 119.574 120.300 -0.063 0.000 2.293 167 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 167 Y C 2.237 178.096 175.900 -0.068 0.000 1.137 167 Y CA 0.593 58.663 58.100 -0.051 0.000 1.202 167 Y CB -0.282 38.164 38.460 -0.024 0.000 0.990 167 Y HN -0.034 nan 8.280 nan 0.000 0.537 168 V N -0.453 119.484 119.914 0.038 0.000 2.407 168 V HA -0.281 3.840 4.120 0.000 0.000 0.248 168 V C 2.494 178.544 176.094 -0.073 0.000 1.055 168 V CA 2.388 64.683 62.300 -0.009 0.000 1.049 168 V CB -0.908 30.917 31.823 0.004 0.000 0.662 168 V HN 0.601 nan 8.190 nan 0.000 0.455 169 T N -2.375 112.081 114.554 -0.162 0.000 3.043 169 T HA -0.139 4.212 4.350 0.000 0.000 0.263 169 T C 1.736 176.374 174.700 -0.103 0.000 1.094 169 T CA 1.060 63.067 62.100 -0.155 0.000 1.127 169 T CB -0.107 68.623 68.868 -0.230 0.000 0.905 169 T HN 0.534 nan 8.240 nan 0.000 0.490 170 Q N 0.395 120.156 119.800 -0.065 0.000 2.077 170 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 170 Q C 2.297 178.284 176.000 -0.022 0.000 0.989 170 Q CA 2.061 57.852 55.803 -0.019 0.000 0.853 170 Q CB -0.376 28.402 28.738 0.067 0.000 0.907 170 Q HN 0.599 nan 8.270 nan 0.000 0.418 171 I N 0.737 121.303 120.570 -0.007 0.000 2.361 171 I HA -0.247 3.924 4.170 0.000 0.000 0.251 171 I C 1.723 177.817 176.117 -0.038 0.000 1.133 171 I CA 0.833 62.126 61.300 -0.013 0.000 1.413 171 I CB -0.219 37.780 38.000 -0.002 0.000 1.073 171 I HN 0.161 nan 8.210 nan 0.000 0.424 172 D N 0.470 120.836 120.400 -0.056 0.000 2.183 172 D HA -0.181 4.459 4.640 0.000 0.000 0.203 172 D C 2.005 178.239 176.300 -0.110 0.000 0.969 172 D CA 1.000 54.959 54.000 -0.068 0.000 0.842 172 D CB 0.092 40.852 40.800 -0.067 0.000 0.957 172 D HN 0.401 nan 8.370 nan 0.000 0.484 173 E N 0.415 120.526 120.200 -0.147 0.000 2.028 173 E HA -0.112 4.238 4.350 0.000 0.000 0.191 173 E C 2.420 178.820 176.600 -0.333 0.000 0.988 173 E CA 0.474 56.699 56.400 -0.291 0.000 0.799 173 E CB -0.042 29.498 29.700 -0.267 0.000 0.755 173 E HN 0.159 nan 8.360 nan 0.000 0.447 174 L N 0.373 121.512 121.223 -0.140 0.000 2.043 174 L HA -0.238 4.102 4.340 0.000 0.000 0.212 174 L C 2.529 179.399 176.870 0.000 0.000 1.075 174 L CA 1.069 55.895 54.840 -0.024 0.000 0.752 174 L CB -0.482 41.583 42.059 0.010 0.000 0.891 174 L HN 0.169 nan 8.230 nan 0.000 0.432 175 V N 0.073 119.970 119.914 -0.028 0.000 2.270 175 V HA -0.308 3.812 4.120 0.000 0.000 0.245 175 V C 2.535 178.629 176.094 -0.001 0.000 1.043 175 V CA 2.134 64.430 62.300 -0.006 0.000 1.014 175 V CB -0.601 31.213 31.823 -0.015 0.000 0.645 175 V HN 0.486 nan 8.190 nan 0.000 0.447 176 K N -0.450 119.922 120.400 -0.047 0.000 2.113 176 K HA -0.256 4.064 4.320 0.000 0.000 0.208 176 K C 2.055 178.687 176.600 0.054 0.000 1.047 176 K CA 2.099 58.366 56.287 -0.033 0.000 0.928 176 K CB -0.351 32.089 32.500 -0.100 0.000 0.716 176 K HN 0.668 nan 8.250 nan 0.000 0.446 177 H N -0.760 118.311 119.070 0.002 0.000 2.357 177 H HA -0.079 4.477 4.556 0.000 0.000 0.301 177 H C 1.944 177.275 175.328 0.005 0.000 1.082 177 H CA 1.127 57.176 56.048 0.003 0.000 1.342 177 H CB 0.183 29.947 29.762 0.003 0.000 1.389 177 H HN 0.059 nan 8.280 nan 0.000 0.511 178 K N 1.397 121.878 120.400 0.134 0.000 2.148 178 K HA -0.126 4.194 4.320 0.000 0.000 0.204 178 K C 1.902 178.534 176.600 0.053 0.000 1.050 178 K CA 1.169 57.500 56.287 0.074 0.000 0.942 178 K CB 0.014 32.546 32.500 0.054 0.000 0.724 178 K HN 0.288 nan 8.250 nan 0.000 0.446 179 E N -1.066 119.165 120.200 0.052 0.000 2.047 179 E HA -0.100 4.250 4.350 0.000 0.000 0.191 179 E C 1.730 178.353 176.600 0.038 0.000 0.987 179 E CA 1.249 57.671 56.400 0.037 0.000 0.799 179 E CB -0.200 29.518 29.700 0.030 0.000 0.752 179 E HN 0.495 nan 8.360 nan 0.000 0.449 180 G N 0.489 109.320 108.800 0.053 0.000 2.430 180 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 180 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 180 G C 1.345 176.263 174.900 0.030 0.000 1.146 180 G CA 0.563 45.690 45.100 0.044 0.000 0.793 180 G HN 0.284 nan 8.290 nan 0.000 0.537 181 E N 0.067 120.287 120.200 0.033 0.000 2.070 181 E HA -0.127 4.223 4.350 0.000 0.000 0.197 181 E C 2.377 178.987 176.600 0.017 0.000 1.004 181 E CA 0.876 57.287 56.400 0.019 0.000 0.805 181 E CB -0.212 29.501 29.700 0.022 0.000 0.744 181 E HN 0.437 nan 8.360 nan 0.000 0.451 182 L N 0.271 121.505 121.223 0.020 0.000 2.201 182 L HA -0.105 4.236 4.340 0.000 0.000 0.212 182 L C 1.301 178.179 176.870 0.013 0.000 1.105 182 L CA 0.588 55.437 54.840 0.015 0.000 0.775 182 L CB -0.043 42.025 42.059 0.015 0.000 0.913 182 L HN 0.194 nan 8.230 nan 0.000 0.440 183 L N 0.086 121.318 121.223 0.015 0.000 3.064 183 L HA 0.181 4.522 4.340 0.000 0.000 0.233 183 L C 0.538 177.415 176.870 0.011 0.000 1.333 183 L CA -0.520 54.327 54.840 0.012 0.000 1.140 183 L CB -0.753 41.314 42.059 0.014 0.000 1.519 183 L HN 0.183 nan 8.230 nan 0.000 0.493 184 E N 0.000 120.206 120.200 0.009 0.000 2.725 184 E HA 0.000 4.350 4.350 0.000 0.000 0.291 184 E CA 0.000 56.404 56.400 0.007 0.000 0.976 184 E CB 0.000 29.704 29.700 0.007 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440