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 2xbl_1_C DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.032 0.000 1.280 3 N CA 0.000 53.063 53.050 0.022 0.000 0.885 3 N CB 0.000 38.500 38.487 0.022 0.000 1.341 4 R N 0.763 121.280 120.500 0.030 0.000 2.120 4 R HA -0.024 4.334 4.340 0.031 0.000 0.234 4 R C 0.748 177.091 176.300 0.072 0.000 1.123 4 R CA 1.690 57.815 56.100 0.042 0.000 0.975 4 R CB 0.041 30.352 30.300 0.020 0.000 0.866 4 R HN 0.192 nan 8.270 nan 0.000 0.446 5 E N 0.962 121.196 120.200 0.057 0.000 2.031 5 E HA -0.161 4.208 4.350 0.031 0.000 0.193 5 E C 1.818 178.490 176.600 0.119 0.000 0.994 5 E CA 1.384 57.835 56.400 0.085 0.000 0.800 5 E CB -0.270 29.460 29.700 0.050 0.000 0.752 5 E HN 0.229 nan 8.360 nan 0.000 0.447 6 L N 0.669 121.937 121.223 0.075 0.000 2.083 6 L HA -0.150 4.208 4.340 0.031 0.000 0.209 6 L C 1.972 178.879 176.870 0.062 0.000 1.083 6 L CA 1.919 56.795 54.840 0.060 0.000 0.752 6 L CB -0.855 41.227 42.059 0.038 0.000 0.899 6 L HN 0.128 nan 8.230 nan 0.000 0.433 7 T N -1.504 113.093 114.554 0.071 0.000 2.708 7 T HA -0.259 4.109 4.350 0.031 0.000 0.266 7 T C 1.662 176.413 174.700 0.086 0.000 1.037 7 T CA 1.891 64.029 62.100 0.065 0.000 1.146 7 T CB -0.568 68.338 68.868 0.064 0.000 0.865 7 T HN 0.484 nan 8.240 nan 0.000 0.435 8 Y N 1.581 121.884 120.300 0.005 0.000 2.128 8 Y HA -0.116 4.445 4.550 0.019 0.000 0.284 8 Y C 2.008 177.912 175.900 0.006 0.000 1.154 8 Y CA 0.963 59.066 58.100 0.005 0.000 1.149 8 Y CB -0.496 37.967 38.460 0.005 0.000 0.976 8 Y HN 0.182 nan 8.280 nan 0.000 0.505 9 I N -0.312 120.270 120.570 0.020 0.000 2.142 9 I HA -0.342 3.846 4.170 0.031 0.000 0.240 9 I C 2.576 178.632 176.117 -0.101 0.000 1.078 9 I CA 2.020 63.283 61.300 -0.061 0.000 1.343 9 I CB -0.887 37.134 38.000 0.035 0.000 1.046 9 I HN 0.380 nan 8.210 nan 0.000 0.405 10 T N -1.157 113.368 114.554 -0.048 0.000 2.746 10 T HA -0.147 4.222 4.350 0.031 0.000 0.267 10 T C 1.759 176.417 174.700 -0.070 0.000 1.039 10 T CA 1.483 63.557 62.100 -0.044 0.000 1.142 10 T CB -0.536 68.323 68.868 -0.015 0.000 0.866 10 T HN 0.184 nan 8.240 nan 0.000 0.444 11 N N 1.583 120.231 118.700 -0.086 0.000 2.104 11 N HA -0.023 4.736 4.740 0.031 0.000 0.190 11 N C 2.246 177.671 175.510 -0.142 0.000 1.024 11 N CA 1.482 54.475 53.050 -0.094 0.000 0.853 11 N CB -0.669 37.774 38.487 -0.075 0.000 1.008 11 N HN 0.483 nan 8.380 nan 0.000 0.424 12 S N 0.785 116.336 115.700 -0.249 0.000 2.355 12 S HA 0.048 4.536 4.470 0.031 0.000 0.222 12 S C 2.086 176.602 174.600 -0.140 0.000 1.031 12 S CA 0.594 58.639 58.200 -0.258 0.000 0.993 12 S CB -0.128 62.816 63.200 -0.426 0.000 0.859 12 S HN 0.275 nan 8.310 nan 0.000 0.453 13 I N 1.822 122.325 120.570 -0.112 0.000 2.252 13 I HA -0.182 4.006 4.170 0.031 0.000 0.245 13 I C 2.714 178.804 176.117 -0.046 0.000 1.102 13 I CA 1.070 62.333 61.300 -0.062 0.000 1.385 13 I CB -0.528 37.446 38.000 -0.043 0.000 1.064 13 I HN 0.256 nan 8.210 nan 0.000 0.414 14 A N 0.507 123.298 122.820 -0.048 0.000 1.972 14 A HA -0.263 4.076 4.320 0.031 0.000 0.219 14 A C 2.214 179.779 177.584 -0.032 0.000 1.169 14 A CA 2.100 54.117 52.037 -0.033 0.000 0.635 14 A CB -0.496 18.486 19.000 -0.030 0.000 0.810 14 A HN 0.434 nan 8.150 nan 0.000 0.446 15 E N 0.244 120.417 120.200 -0.044 0.000 2.107 15 E HA 0.030 4.398 4.350 0.031 0.000 0.191 15 E C 1.962 178.545 176.600 -0.029 0.000 0.982 15 E CA 1.381 57.759 56.400 -0.037 0.000 0.809 15 E CB -0.465 29.208 29.700 -0.046 0.000 0.756 15 E HN 0.438 nan 8.360 nan 0.000 0.459 16 A N 0.697 123.497 122.820 -0.032 0.000 1.902 16 A HA -0.271 4.067 4.320 0.031 0.000 0.217 16 A C 2.259 179.838 177.584 -0.008 0.000 1.181 16 A CA 1.861 53.886 52.037 -0.019 0.000 0.623 16 A CB -0.789 18.200 19.000 -0.018 0.000 0.818 16 A HN 0.452 nan 8.150 nan 0.000 0.443 17 Q N -0.608 119.186 119.800 -0.010 0.000 2.096 17 Q HA -0.239 4.120 4.340 0.031 0.000 0.204 17 Q C 2.381 178.380 176.000 -0.003 0.000 0.982 17 Q CA 1.852 57.653 55.803 -0.003 0.000 0.850 17 Q CB -0.185 28.550 28.738 -0.006 0.000 0.901 17 Q HN 0.679 nan 8.270 nan 0.000 0.422 18 R N -0.342 120.154 120.500 -0.007 0.000 2.081 18 R HA -0.122 4.236 4.340 0.031 0.000 0.235 18 R C 2.130 178.428 176.300 -0.004 0.000 1.131 18 R CA 1.399 57.495 56.100 -0.006 0.000 0.960 18 R CB -0.138 30.157 30.300 -0.009 0.000 0.856 18 R HN 0.212 nan 8.270 nan 0.000 0.436 19 V N 1.308 121.219 119.914 -0.005 0.000 2.295 19 V HA -0.297 3.841 4.120 0.031 0.000 0.246 19 V C 2.528 178.625 176.094 0.005 0.000 1.049 19 V CA 1.645 63.944 62.300 -0.002 0.000 1.024 19 V CB -0.349 31.470 31.823 -0.006 0.000 0.648 19 V HN 0.342 nan 8.190 nan 0.000 0.447 20 M N -0.022 119.583 119.600 0.009 0.000 2.117 20 M HA -0.135 4.363 4.480 0.031 0.000 0.262 20 M C 2.437 178.744 176.300 0.012 0.000 1.065 20 M CA 2.267 57.577 55.300 0.016 0.000 1.114 20 M CB -1.701 30.911 32.600 0.021 0.000 1.361 20 M HN 0.398 nan 8.290 nan 0.000 0.408 21 A N 0.313 123.137 122.820 0.007 0.000 1.908 21 A HA -0.018 4.320 4.320 0.031 0.000 0.218 21 A C 2.470 180.055 177.584 0.003 0.000 1.181 21 A CA 2.306 54.346 52.037 0.005 0.000 0.627 21 A CB -0.924 18.077 19.000 0.002 0.000 0.818 21 A HN 0.495 nan 8.150 nan 0.000 0.445 22 A N -0.690 122.131 122.820 0.001 0.000 1.898 22 A HA -0.060 4.278 4.320 0.031 0.000 0.216 22 A C 2.257 179.840 177.584 -0.001 0.000 1.181 22 A CA 1.664 53.700 52.037 -0.001 0.000 0.620 22 A CB -0.509 18.490 19.000 -0.002 0.000 0.819 22 A HN 0.521 nan 8.150 nan 0.000 0.442 23 M N -1.259 118.342 119.600 0.001 0.000 2.117 23 M HA -0.114 4.385 4.480 0.031 0.000 0.262 23 M C 2.180 178.480 176.300 0.000 0.000 1.065 23 M CA 1.289 56.590 55.300 0.000 0.000 1.114 23 M CB -0.458 32.146 32.600 0.007 0.000 1.361 23 M HN 0.442 nan 8.290 nan 0.000 0.408 24 L N 0.660 121.886 121.223 0.005 0.000 2.131 24 L HA -0.086 4.272 4.340 0.031 0.000 0.210 24 L C 2.337 179.207 176.870 0.000 0.000 1.092 24 L CA 1.855 56.698 54.840 0.005 0.000 0.759 24 L CB -0.574 41.490 42.059 0.008 0.000 0.903 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 A N -2.007 120.812 122.820 -0.001 0.000 2.218 25 A HA 0.004 4.343 4.320 0.031 0.000 0.209 25 A C 0.823 178.403 177.584 -0.007 0.000 1.168 25 A CA 0.307 52.342 52.037 -0.003 0.000 0.804 25 A CB -0.452 18.546 19.000 -0.003 0.000 0.834 25 A HN 0.396 nan 8.150 nan 0.000 0.482 26 D N 0.556 120.951 120.400 -0.009 0.000 2.500 26 D HA 0.192 4.850 4.640 0.031 0.000 0.219 26 D C 0.765 177.055 176.300 -0.016 0.000 1.137 26 D CA -0.126 53.866 54.000 -0.013 0.000 0.946 26 D CB 0.293 41.084 40.800 -0.016 0.000 1.022 26 D HN 0.427 nan 8.370 nan 0.000 0.518 27 E N 2.009 122.200 120.200 -0.015 0.000 2.085 27 E HA -0.239 4.129 4.350 0.031 0.000 0.194 27 E C 1.761 178.347 176.600 -0.022 0.000 0.994 27 E CA 0.757 57.148 56.400 -0.016 0.000 0.801 27 E CB 0.261 29.953 29.700 -0.014 0.000 0.743 27 E HN 0.400 nan 8.360 nan 0.000 0.453 28 R N 0.766 121.251 120.500 -0.025 0.000 2.081 28 R HA -0.166 4.193 4.340 0.031 0.000 0.235 28 R C 2.431 178.706 176.300 -0.042 0.000 1.131 28 R CA 0.973 57.054 56.100 -0.032 0.000 0.960 28 R CB -0.219 30.062 30.300 -0.031 0.000 0.856 28 R HN 0.134 nan 8.270 nan 0.000 0.436 29 L N 1.099 122.297 121.223 -0.042 0.000 2.017 29 L HA -0.128 4.231 4.340 0.031 0.000 0.208 29 L C 1.970 178.806 176.870 -0.055 0.000 1.073 29 L CA 1.674 56.480 54.840 -0.056 0.000 0.745 29 L CB -0.398 41.632 42.059 -0.049 0.000 0.894 29 L HN 0.249 nan 8.230 nan 0.000 0.432 30 L N -0.640 120.561 121.223 -0.037 0.000 2.083 30 L HA -0.173 4.186 4.340 0.031 0.000 0.209 30 L C 2.673 179.524 176.870 -0.032 0.000 1.083 30 L CA 1.173 55.995 54.840 -0.029 0.000 0.752 30 L CB -1.140 40.909 42.059 -0.017 0.000 0.899 30 L HN 0.391 nan 8.230 nan 0.000 0.433 31 A N -0.167 122.633 122.820 -0.033 0.000 1.930 31 A HA -0.164 4.174 4.320 0.031 0.000 0.217 31 A C 2.360 179.918 177.584 -0.042 0.000 1.175 31 A CA 2.168 54.186 52.037 -0.032 0.000 0.627 31 A CB -0.786 18.197 19.000 -0.029 0.000 0.815 31 A HN 0.391 nan 8.150 nan 0.000 0.443 32 T N -0.366 114.153 114.554 -0.059 0.000 2.821 32 T HA -0.091 4.277 4.350 0.031 0.000 0.267 32 T C 1.860 176.506 174.700 -0.090 0.000 1.046 32 T CA 1.387 63.439 62.100 -0.080 0.000 1.139 32 T CB -0.391 68.414 68.868 -0.105 0.000 0.871 32 T HN 0.152 nan 8.240 nan 0.000 0.454 33 V N 1.620 121.482 119.914 -0.088 0.000 2.287 33 V HA -0.215 3.923 4.120 0.031 0.000 0.248 33 V C 2.653 178.726 176.094 -0.036 0.000 1.053 33 V CA 1.858 64.111 62.300 -0.078 0.000 1.027 33 V CB -0.609 31.181 31.823 -0.054 0.000 0.646 33 V HN 0.379 nan 8.190 nan 0.000 0.447 34 R N 0.185 120.670 120.500 -0.026 0.000 2.081 34 R HA -0.194 4.165 4.340 0.031 0.000 0.235 34 R C 2.384 178.678 176.300 -0.011 0.000 1.131 34 R CA 1.778 57.872 56.100 -0.010 0.000 0.960 34 R CB -0.178 30.117 30.300 -0.009 0.000 0.856 34 R HN 0.479 nan 8.270 nan 0.000 0.436 35 K N -0.239 120.146 120.400 -0.025 0.000 2.148 35 K HA -0.076 4.263 4.320 0.031 0.000 0.204 35 K C 2.004 178.592 176.600 -0.020 0.000 1.050 35 K CA 1.320 57.593 56.287 -0.024 0.000 0.942 35 K CB 0.036 32.514 32.500 -0.037 0.000 0.724 35 K HN 0.052 nan 8.250 nan 0.000 0.446 36 V N 1.489 121.387 119.914 -0.028 0.000 2.295 36 V HA -0.268 3.870 4.120 0.031 0.000 0.246 36 V C 2.388 178.502 176.094 0.032 0.000 1.049 36 V CA 2.087 64.382 62.300 -0.008 0.000 1.024 36 V CB -0.687 31.120 31.823 -0.026 0.000 0.648 36 V HN 0.355 nan 8.190 nan 0.000 0.447 37 A N -0.021 122.821 122.820 0.036 0.000 1.883 37 A HA -0.278 4.060 4.320 0.031 0.000 0.217 37 A C 1.980 179.588 177.584 0.041 0.000 1.186 37 A CA 2.149 54.219 52.037 0.054 0.000 0.624 37 A CB -0.729 18.298 19.000 0.044 0.000 0.822 37 A HN 0.545 nan 8.150 nan 0.000 0.444 38 D N 0.052 120.465 120.400 0.022 0.000 2.149 38 D HA -0.078 4.580 4.640 0.031 0.000 0.198 38 D C 2.189 178.498 176.300 0.014 0.000 0.990 38 D CA 1.527 55.535 54.000 0.014 0.000 0.839 38 D CB -0.430 40.372 40.800 0.004 0.000 0.948 38 D HN 0.449 nan 8.370 nan 0.000 0.460 39 A N 0.227 123.055 122.820 0.014 0.000 1.898 39 A HA -0.173 4.165 4.320 0.031 0.000 0.216 39 A C 2.530 180.130 177.584 0.026 0.000 1.181 39 A CA 1.280 53.325 52.037 0.012 0.000 0.620 39 A CB -0.878 18.125 19.000 0.005 0.000 0.819 39 A HN 0.356 nan 8.150 nan 0.000 0.442 40 C N -0.713 118.617 119.300 0.050 0.000 2.446 40 C HA -0.038 4.440 4.460 0.031 0.000 0.277 40 C C 2.557 177.588 174.990 0.068 0.000 1.275 40 C CA 0.846 59.913 59.018 0.081 0.000 1.727 40 C CB -1.365 26.473 27.740 0.163 0.000 2.010 40 C HN 0.625 nan 8.230 nan 0.000 0.486 41 I N 1.666 122.262 120.570 0.044 0.000 2.179 41 I HA -0.231 3.958 4.170 0.031 0.000 0.242 41 I C 2.791 178.908 176.117 -0.001 0.000 1.088 41 I CA 1.765 63.070 61.300 0.009 0.000 1.357 41 I CB -0.603 37.395 38.000 -0.004 0.000 1.051 41 I HN 0.277 nan 8.210 nan 0.000 0.409 42 A N -0.336 122.487 122.820 0.004 0.000 1.902 42 A HA -0.258 4.081 4.320 0.031 0.000 0.217 42 A C 2.490 180.075 177.584 0.002 0.000 1.181 42 A CA 2.309 54.346 52.037 -0.001 0.000 0.623 42 A CB -0.882 18.117 19.000 -0.001 0.000 0.818 42 A HN 0.418 nan 8.150 nan 0.000 0.443 43 S N -0.406 115.301 115.700 0.010 0.000 2.356 43 S HA -0.120 4.368 4.470 0.031 0.000 0.223 43 S C 1.920 176.528 174.600 0.013 0.000 1.032 43 S CA 1.486 59.693 58.200 0.012 0.000 1.005 43 S CB -0.501 62.708 63.200 0.016 0.000 0.867 43 S HN 0.485 nan 8.310 nan 0.000 0.449 44 I N 1.614 122.197 120.570 0.021 0.000 2.286 44 I HA -0.135 4.054 4.170 0.031 0.000 0.248 44 I C 2.765 178.881 176.117 -0.002 0.000 1.115 44 I CA 1.045 62.357 61.300 0.020 0.000 1.392 44 I CB -0.521 37.497 38.000 0.031 0.000 1.065 44 I HN 0.387 nan 8.210 nan 0.000 0.418 45 A N 0.033 122.844 122.820 -0.015 0.000 2.019 45 A HA -0.216 4.123 4.320 0.031 0.000 0.219 45 A C 2.060 179.638 177.584 -0.010 0.000 1.164 45 A CA 1.387 53.410 52.037 -0.023 0.000 0.644 45 A CB -0.435 18.549 19.000 -0.027 0.000 0.805 45 A HN 0.506 nan 8.150 nan 0.000 0.449 46 Q N -1.710 118.088 119.800 -0.003 0.000 2.246 46 Q HA 0.339 4.698 4.340 0.031 0.000 0.202 46 Q C 0.887 176.890 176.000 0.004 0.000 0.883 46 Q CA 0.333 56.136 55.803 0.000 0.000 0.952 46 Q CB 0.332 29.070 28.738 -0.000 0.000 1.078 46 Q HN 0.824 nan 8.270 nan 0.000 0.493 47 G N -0.367 108.437 108.800 0.008 0.000 2.159 47 G HA2 -0.212 3.766 3.960 0.031 0.000 0.227 47 G HA3 -0.212 3.766 3.960 0.031 0.000 0.227 47 G C 0.358 175.267 174.900 0.015 0.000 0.986 47 G CA -0.369 44.739 45.100 0.013 0.000 0.651 47 G HN 0.525 nan 8.290 nan 0.000 0.523 48 G N -0.313 108.496 108.800 0.014 0.000 2.531 48 G HA2 0.790 4.768 3.960 0.031 0.000 0.281 48 G HA3 0.790 4.768 3.960 0.031 0.000 0.281 48 G C -0.029 174.883 174.900 0.020 0.000 1.382 48 G CA 0.084 45.192 45.100 0.013 0.000 1.045 48 G HN 1.128 nan 8.290 nan 0.000 0.533 49 K N -2.497 117.910 120.400 0.011 0.000 2.533 49 K HA 0.639 4.977 4.320 0.031 0.000 0.272 49 K C -1.846 174.739 176.600 -0.025 0.000 0.985 49 K CA -0.898 55.392 56.287 0.006 0.000 0.876 49 K CB 2.040 34.540 32.500 0.000 0.000 1.452 49 K HN 0.255 nan 8.250 nan 0.000 0.439 50 V N 2.477 122.350 119.914 -0.069 0.000 2.398 50 V HA 0.374 4.512 4.120 0.031 0.000 0.286 50 V C -0.378 175.616 176.094 -0.167 0.000 1.026 50 V CA -0.810 61.405 62.300 -0.141 0.000 0.868 50 V CB 0.980 32.635 31.823 -0.280 0.000 0.982 50 V HN 0.549 nan 8.190 nan 0.000 0.443 51 L N 5.844 126.986 121.223 -0.136 0.000 2.331 51 L HA 0.689 5.047 4.340 0.031 0.000 0.275 51 L C -0.949 175.815 176.870 -0.176 0.000 1.022 51 L CA -0.665 54.092 54.840 -0.139 0.000 0.812 51 L CB 1.725 43.723 42.059 -0.101 0.000 1.257 51 L HN 0.409 nan 8.230 nan 0.000 0.435 52 L N 2.297 123.406 121.223 -0.190 0.000 2.401 52 L HA 0.885 5.243 4.340 0.031 0.000 0.266 52 L C -0.405 176.295 176.870 -0.283 0.000 0.991 52 L CA -0.215 54.504 54.840 -0.202 0.000 0.818 52 L CB 2.047 44.014 42.059 -0.154 0.000 1.321 52 L HN 0.698 nan 8.230 nan 0.000 0.413 53 A N 1.153 123.749 122.820 -0.374 0.000 2.486 53 A HA 1.005 5.344 4.320 0.031 0.000 0.300 53 A C -0.544 176.710 177.584 -0.550 0.000 1.048 53 A CA -0.017 51.545 52.037 -0.792 0.000 0.696 53 A CB 1.928 20.154 19.000 -1.291 0.000 1.278 53 A HN 0.886 nan 8.150 nan 0.000 0.405 54 G N 0.850 109.309 108.800 -0.569 0.000 2.547 54 G HA2 0.489 4.467 3.960 0.031 0.000 0.291 54 G HA3 0.489 4.467 3.960 0.031 0.000 0.291 54 G C -1.852 173.084 174.900 0.060 0.000 1.471 54 G CA -0.842 44.161 45.100 -0.162 0.000 0.798 54 G HN 0.669 nan 8.290 nan 0.000 0.504 55 N N 0.037 118.832 118.700 0.159 0.000 2.456 55 N HA 0.586 5.345 4.740 0.031 0.000 0.296 55 N C 1.018 176.595 175.510 0.112 0.000 1.102 55 N CA 0.645 53.821 53.050 0.210 0.000 0.924 55 N CB 1.974 40.609 38.487 0.246 0.000 1.186 55 N HN 1.440 nan 8.380 nan 0.000 0.492 56 G N 1.757 110.618 108.800 0.101 0.000 2.596 56 G HA2 -0.389 3.589 3.960 0.031 0.000 0.304 56 G HA3 -0.389 3.589 3.960 0.031 0.000 0.304 56 G C 1.054 175.968 174.900 0.023 0.000 1.189 56 G CA 0.511 45.646 45.100 0.058 0.000 0.986 56 G HN 0.691 nan 8.290 nan 0.000 0.548 57 G N -0.528 108.280 108.800 0.014 0.000 2.450 57 G HA2 0.032 4.010 3.960 0.031 0.000 0.220 57 G HA3 0.032 4.010 3.960 0.031 0.000 0.220 57 G C 2.055 176.915 174.900 -0.067 0.000 1.130 57 G CA 2.205 47.298 45.100 -0.012 0.000 0.760 57 G HN 1.233 nan 8.290 nan 0.000 0.557 58 S N 0.676 116.335 115.700 -0.068 0.000 2.461 58 S HA 0.212 4.700 4.470 0.031 0.000 0.228 58 S C 2.642 177.074 174.600 -0.281 0.000 1.005 58 S CA 0.713 58.785 58.200 -0.215 0.000 0.942 58 S CB -0.021 63.140 63.200 -0.065 0.000 0.776 58 S HN 0.574 nan 8.310 nan 0.000 0.514 59 A N 1.799 124.552 122.820 -0.111 0.000 1.930 59 A HA 0.153 4.492 4.320 0.031 0.000 0.217 59 A C 2.335 179.856 177.584 -0.105 0.000 1.175 59 A CA 1.503 53.493 52.037 -0.078 0.000 0.627 59 A CB -0.957 18.065 19.000 0.037 0.000 0.815 59 A HN 0.497 nan 8.150 nan 0.000 0.443 60 A N 0.017 122.784 122.820 -0.089 0.000 1.877 60 A HA -0.207 4.131 4.320 0.031 0.000 0.216 60 A C 1.849 179.374 177.584 -0.100 0.000 1.186 60 A CA 1.759 53.761 52.037 -0.059 0.000 0.620 60 A CB -0.625 18.363 19.000 -0.020 0.000 0.822 60 A HN 0.500 nan 8.150 nan 0.000 0.443 61 D N 0.054 120.297 120.400 -0.261 0.000 2.116 61 D HA -0.155 4.503 4.640 0.031 0.000 0.193 61 D C 2.300 178.357 176.300 -0.406 0.000 0.998 61 D CA 1.640 55.373 54.000 -0.444 0.000 0.836 61 D CB -0.311 39.904 40.800 -0.976 0.000 0.951 61 D HN 0.423 nan 8.370 nan 0.000 0.449 62 A N 1.442 123.997 122.820 -0.442 0.000 1.883 62 A HA -0.268 4.070 4.320 0.031 0.000 0.217 62 A C 2.178 179.687 177.584 -0.125 0.000 1.186 62 A CA 2.443 54.327 52.037 -0.255 0.000 0.624 62 A CB -0.836 18.031 19.000 -0.221 0.000 0.822 62 A HN 0.449 nan 8.150 nan 0.000 0.444 63 Q N -1.526 118.227 119.800 -0.079 0.000 2.187 63 Q HA -0.173 4.186 4.340 0.031 0.000 0.199 63 Q C 1.906 177.931 176.000 0.042 0.000 0.957 63 Q CA 1.519 57.309 55.803 -0.021 0.000 0.857 63 Q CB -0.685 28.043 28.738 -0.016 0.000 0.929 63 Q HN 0.878 nan 8.270 nan 0.000 0.453 64 H N 0.578 119.612 119.070 -0.061 0.000 2.290 64 H HA -0.125 4.437 4.556 0.010 0.000 0.298 64 H C 1.772 177.120 175.328 0.034 0.000 1.087 64 H CA 1.838 57.880 56.048 -0.009 0.000 1.291 64 H CB 0.241 29.979 29.762 -0.041 0.000 1.369 64 H HN 0.231 nan 8.280 nan 0.000 0.492 65 I N 0.870 121.549 120.570 0.182 0.000 2.286 65 I HA -0.146 4.042 4.170 0.031 0.000 0.245 65 I C 2.831 179.046 176.117 0.164 0.000 1.104 65 I CA 1.152 62.547 61.300 0.157 0.000 1.397 65 I CB -1.706 36.305 38.000 0.017 0.000 1.072 65 I HN 0.422 nan 8.210 nan 0.000 0.417 66 A N 1.231 124.068 122.820 0.027 0.000 1.908 66 A HA -0.149 4.189 4.320 0.031 0.000 0.218 66 A C 2.512 180.171 177.584 0.125 0.000 1.181 66 A CA 2.015 54.056 52.037 0.006 0.000 0.627 66 A CB -1.368 17.607 19.000 -0.043 0.000 0.818 66 A HN 0.431 nan 8.150 nan 0.000 0.445 67 G N -0.746 108.126 108.800 0.120 0.000 2.422 67 G HA2 -0.199 3.779 3.960 0.031 0.000 0.218 67 G HA3 -0.199 3.779 3.960 0.031 0.000 0.218 67 G C 1.418 176.419 174.900 0.169 0.000 1.146 67 G CA 1.011 46.180 45.100 0.115 0.000 0.769 67 G HN 0.665 nan 8.290 nan 0.000 0.547 68 E N -0.691 119.661 120.200 0.254 0.000 2.285 68 E HA 0.063 4.431 4.350 0.031 0.000 0.194 68 E C 1.958 178.687 176.600 0.215 0.000 0.997 68 E CA 0.050 56.614 56.400 0.273 0.000 0.845 68 E CB -0.070 29.853 29.700 0.372 0.000 0.782 68 E HN 0.457 nan 8.360 nan 0.000 0.491 69 F N -0.086 119.894 119.950 0.050 0.000 2.128 69 F HA -0.146 4.398 4.527 0.028 0.000 0.295 69 F C 2.156 177.985 175.800 0.048 0.000 1.100 69 F CA 0.779 58.803 58.000 0.040 0.000 1.260 69 F CB -0.332 38.683 39.000 0.025 0.000 1.009 69 F HN -0.127 nan 8.300 nan 0.000 0.476 70 V N -1.907 118.148 119.914 0.235 0.000 2.488 70 V HA -0.154 3.985 4.120 0.031 0.000 0.246 70 V C 2.059 178.199 176.094 0.076 0.000 1.046 70 V CA 1.585 63.967 62.300 0.136 0.000 1.053 70 V CB -0.347 31.537 31.823 0.102 0.000 0.679 70 V HN 0.272 nan 8.190 nan 0.000 0.458 71 S N -0.170 115.573 115.700 0.071 0.000 2.479 71 S HA 0.273 4.761 4.470 0.031 0.000 0.157 71 S C 0.672 175.277 174.600 0.010 0.000 1.101 71 S CA 0.141 58.360 58.200 0.033 0.000 1.696 71 S CB 0.222 63.443 63.200 0.035 0.000 0.580 71 S HN 0.700 nan 8.310 nan 0.000 0.407 72 R N -1.830 118.683 120.500 0.021 0.000 2.781 72 R HA 0.591 4.949 4.340 0.031 0.000 0.269 72 R C -0.475 175.875 176.300 0.082 0.000 1.025 72 R CA -0.706 55.385 56.100 -0.017 0.000 0.914 72 R CB 0.487 30.741 30.300 -0.077 0.000 1.236 72 R HN 0.446 nan 8.270 nan 0.000 0.465 73 F N -0.109 119.743 119.950 -0.163 0.000 2.083 73 F HA 0.545 5.087 4.527 0.025 0.000 0.225 73 F C 1.508 177.249 175.800 -0.099 0.000 1.146 73 F CA 0.708 58.644 58.000 -0.107 0.000 1.267 73 F CB -0.106 38.831 39.000 -0.105 0.000 1.684 73 F HN 0.650 nan 8.300 nan 0.000 0.436 74 A N -0.337 122.356 122.820 -0.210 0.000 2.081 74 A HA 0.321 4.659 4.320 0.031 0.000 0.214 74 A C -0.303 177.346 177.584 0.108 0.000 1.158 74 A CA 0.972 52.926 52.037 -0.139 0.000 0.724 74 A CB -0.881 18.206 19.000 0.144 0.000 0.826 74 A HN 0.534 nan 8.150 nan 0.000 0.463 75 F N -3.659 116.288 119.950 -0.005 0.000 2.773 75 F HA 0.586 5.133 4.527 0.033 0.000 0.314 75 F C -1.297 174.496 175.800 -0.012 0.000 1.160 75 F CA -1.840 56.154 58.000 -0.009 0.000 0.920 75 F CB 0.281 39.288 39.000 0.011 0.000 1.323 75 F HN -0.173 nan 8.300 nan 0.000 0.457 76 D N 1.207 121.720 120.400 0.188 0.000 2.390 76 D HA 0.542 5.200 4.640 0.031 0.000 0.249 76 D C -0.489 175.843 176.300 0.054 0.000 1.144 76 D CA 0.406 54.436 54.000 0.049 0.000 0.880 76 D CB 0.600 41.428 40.800 0.047 0.000 1.182 76 D HN 0.796 nan 8.370 nan 0.000 0.451 77 R N 1.293 121.702 120.500 -0.153 0.000 2.752 77 R HA 0.572 4.930 4.340 0.031 0.000 0.277 77 R C -2.899 173.121 176.300 -0.468 0.000 1.024 77 R CA -1.290 54.599 56.100 -0.353 0.000 0.866 77 R CB -1.129 28.877 30.300 -0.489 0.000 1.278 77 R HN 0.135 nan 8.270 nan 0.000 0.473 78 P HA 0.297 nan 4.420 nan 0.000 0.272 78 P C -0.128 177.016 177.300 -0.259 0.000 1.240 78 P CA -0.197 62.653 63.100 -0.417 0.000 0.791 78 P CB 0.425 31.910 31.700 -0.358 0.000 0.978 79 G N 0.670 109.432 108.800 -0.063 0.000 2.483 79 G HA2 0.402 4.380 3.960 0.031 0.000 0.248 79 G HA3 0.402 4.380 3.960 0.031 0.000 0.248 79 G C -0.635 174.359 174.900 0.156 0.000 1.248 79 G CA -0.459 44.666 45.100 0.042 0.000 0.838 79 G HN 0.357 nan 8.290 nan 0.000 0.566 80 L N 2.401 123.748 121.223 0.206 0.000 2.344 80 L HA 0.396 4.754 4.340 0.031 0.000 0.272 80 L C -1.746 175.270 176.870 0.245 0.000 1.035 80 L CA -2.016 52.981 54.840 0.261 0.000 0.807 80 L CB 2.452 44.670 42.059 0.266 0.000 1.237 80 L HN 0.355 nan 8.230 nan 0.000 0.442 81 P HA 0.248 nan 4.420 nan 0.000 0.266 81 P C -1.274 176.079 177.300 0.088 0.000 1.586 81 P CA -0.054 63.121 63.100 0.125 0.000 1.088 81 P CB 0.795 32.548 31.700 0.087 0.000 1.584 82 A N 3.292 126.140 122.820 0.047 0.000 2.414 82 A HA 0.701 5.039 4.320 0.031 0.000 0.306 82 A C -1.039 176.500 177.584 -0.075 0.000 1.054 82 A CA -0.681 51.288 52.037 -0.113 0.000 0.724 82 A CB 1.831 20.623 19.000 -0.347 0.000 1.267 82 A HN 0.236 nan 8.150 nan 0.000 0.418 83 V N 1.452 121.304 119.914 -0.103 0.000 2.569 83 V HA 0.636 4.775 4.120 0.031 0.000 0.301 83 V C 0.422 176.460 176.094 -0.092 0.000 1.044 83 V CA -0.454 61.805 62.300 -0.068 0.000 0.874 83 V CB 1.402 33.200 31.823 -0.042 0.000 1.002 83 V HN 1.343 nan 8.190 nan 0.000 0.424 84 A N 4.992 127.766 122.820 -0.077 0.000 2.366 84 A HA 0.661 5.000 4.320 0.031 0.000 0.272 84 A C 0.477 178.031 177.584 -0.050 0.000 1.135 84 A CA -0.261 51.724 52.037 -0.085 0.000 0.804 84 A CB 0.255 19.212 19.000 -0.071 0.000 1.064 84 A HN 0.924 nan 8.150 nan 0.000 0.499 85 L N 2.530 123.714 121.223 -0.065 0.000 2.688 85 L HA 0.096 4.454 4.340 0.031 0.000 0.234 85 L C 1.222 178.191 176.870 0.165 0.000 1.192 85 L CA 0.662 55.521 54.840 0.033 0.000 0.984 85 L CB -0.505 41.574 42.059 0.033 0.000 1.232 85 L HN 0.924 nan 8.230 nan 0.000 0.465 86 T N -6.118 108.494 114.554 0.096 0.000 3.200 86 T HA 0.077 4.446 4.350 0.031 0.000 0.284 86 T C 1.204 175.959 174.700 0.091 0.000 1.009 86 T CA 0.359 62.558 62.100 0.166 0.000 0.907 86 T CB 0.161 69.076 68.868 0.078 0.000 1.120 86 T HN 0.281 nan 8.240 nan 0.000 0.534 87 T N -2.762 111.828 114.554 0.060 0.000 2.987 87 T HA 0.190 4.559 4.350 0.031 0.000 0.248 87 T C 0.427 175.146 174.700 0.031 0.000 0.997 87 T CA 0.017 62.138 62.100 0.035 0.000 1.013 87 T CB -0.034 68.845 68.868 0.017 0.000 1.077 87 T HN 0.231 nan 8.240 nan 0.000 0.483 88 D N 3.205 123.624 120.400 0.032 0.000 2.365 88 D HA 0.166 4.825 4.640 0.031 0.000 0.237 88 D C 1.422 177.736 176.300 0.024 0.000 1.190 88 D CA 0.226 54.240 54.000 0.024 0.000 0.867 88 D CB 1.662 42.475 40.800 0.021 0.000 1.050 88 D HN 0.418 nan 8.370 nan 0.000 0.491 89 T N 0.222 114.789 114.554 0.022 0.000 3.055 89 T HA -0.069 4.299 4.350 0.031 0.000 0.265 89 T C 1.787 176.497 174.700 0.017 0.000 1.111 89 T CA 0.568 62.681 62.100 0.021 0.000 1.118 89 T CB 0.113 68.993 68.868 0.020 0.000 0.909 89 T HN 0.146 nan 8.240 nan 0.000 0.501 90 S N 1.248 116.957 115.700 0.015 0.000 2.368 90 S HA 0.134 4.623 4.470 0.031 0.000 0.224 90 S C 1.894 176.503 174.600 0.015 0.000 1.029 90 S CA 0.945 59.153 58.200 0.013 0.000 0.988 90 S CB -0.403 62.804 63.200 0.012 0.000 0.838 90 S HN 0.495 nan 8.310 nan 0.000 0.462 91 I N 1.462 122.041 120.570 0.016 0.000 2.179 91 I HA -0.204 3.985 4.170 0.031 0.000 0.242 91 I C 2.064 178.185 176.117 0.007 0.000 1.088 91 I CA 1.172 62.481 61.300 0.016 0.000 1.357 91 I CB -0.413 37.597 38.000 0.016 0.000 1.051 91 I HN 0.243 nan 8.210 nan 0.000 0.409 92 L N 0.223 121.447 121.223 0.002 0.000 2.017 92 L HA -0.214 4.145 4.340 0.031 0.000 0.208 92 L C 2.822 179.693 176.870 0.002 0.000 1.073 92 L CA 2.122 56.950 54.840 -0.019 0.000 0.745 92 L CB -1.160 40.900 42.059 0.001 0.000 0.894 92 L HN 0.440 nan 8.230 nan 0.000 0.432 93 T N -2.895 111.669 114.554 0.017 0.000 2.942 93 T HA 0.011 4.379 4.350 0.031 0.000 0.265 93 T C 1.952 176.662 174.700 0.016 0.000 1.062 93 T CA 0.717 62.830 62.100 0.021 0.000 1.139 93 T CB -0.234 68.643 68.868 0.016 0.000 0.883 93 T HN 0.281 nan 8.240 nan 0.000 0.468 94 A N 1.861 124.691 122.820 0.016 0.000 1.877 94 A HA 0.112 4.450 4.320 0.031 0.000 0.216 94 A C 2.382 179.990 177.584 0.040 0.000 1.186 94 A CA 1.414 53.461 52.037 0.018 0.000 0.620 94 A CB -0.851 18.166 19.000 0.029 0.000 0.822 94 A HN 0.573 nan 8.150 nan 0.000 0.443 95 I N -0.375 120.232 120.570 0.062 0.000 2.202 95 I HA -0.183 4.006 4.170 0.031 0.000 0.242 95 I C 2.748 178.911 176.117 0.076 0.000 1.091 95 I CA 1.081 62.451 61.300 0.117 0.000 1.368 95 I CB -0.790 37.229 38.000 0.032 0.000 1.058 95 I HN 0.400 nan 8.210 nan 0.000 0.410 96 G N 0.795 109.618 108.800 0.037 0.000 2.476 96 G HA2 -0.344 3.635 3.960 0.031 0.000 0.218 96 G HA3 -0.344 3.635 3.960 0.031 0.000 0.218 96 G C 1.447 176.378 174.900 0.052 0.000 1.164 96 G CA 1.384 46.533 45.100 0.081 0.000 0.768 96 G HN 0.312 nan 8.290 nan 0.000 0.560 97 N N 0.433 119.142 118.700 0.014 0.000 2.171 97 N HA -0.034 4.724 4.740 0.031 0.000 0.184 97 N C 1.641 177.103 175.510 -0.079 0.000 1.021 97 N CA 1.338 54.374 53.050 -0.023 0.000 0.854 97 N CB -0.059 38.411 38.487 -0.028 0.000 0.994 97 N HN 0.155 nan 8.380 nan 0.000 0.426 98 D N -1.520 118.800 120.400 -0.135 0.000 2.183 98 D HA -0.010 4.649 4.640 0.031 0.000 0.205 98 D C 0.713 176.693 176.300 -0.533 0.000 0.962 98 D CA 1.024 54.797 54.000 -0.378 0.000 0.849 98 D CB 0.036 40.510 40.800 -0.544 0.000 0.978 98 D HN 0.396 nan 8.370 nan 0.000 0.488 99 Y N -0.493 119.797 120.300 -0.017 0.000 2.432 99 Y HA 0.419 4.987 4.550 0.030 0.000 0.252 99 Y C 1.039 176.928 175.900 -0.018 0.000 1.097 99 Y CA 0.180 58.267 58.100 -0.021 0.000 1.250 99 Y CB 1.276 39.716 38.460 -0.033 0.000 1.245 99 Y HN -0.054 nan 8.280 nan 0.000 0.522 100 G N -0.380 108.483 108.800 0.105 0.000 2.650 100 G HA2 -0.280 3.698 3.960 0.031 0.000 0.686 100 G HA3 -0.280 3.698 3.960 0.031 0.000 0.686 100 G C -0.254 174.694 174.900 0.079 0.000 1.205 100 G CA -0.410 44.742 45.100 0.087 0.000 0.781 100 G HN 0.075 nan 8.290 nan 0.000 0.648 101 Y N 0.228 120.508 120.300 -0.033 0.000 2.333 101 Y HA -0.071 4.495 4.550 0.027 0.000 0.290 101 Y C 2.637 178.483 175.900 -0.089 0.000 1.144 101 Y CA 2.636 60.692 58.100 -0.073 0.000 1.228 101 Y CB 0.152 38.574 38.460 -0.064 0.000 0.985 101 Y HN 0.807 nan 8.280 nan 0.000 0.542 102 E N 0.084 120.268 120.200 -0.028 0.000 2.265 102 E HA -0.199 4.169 4.350 0.031 0.000 0.196 102 E C 1.336 177.846 176.600 -0.149 0.000 0.996 102 E CA 1.042 57.398 56.400 -0.072 0.000 0.832 102 E CB -0.023 29.681 29.700 0.006 0.000 0.756 102 E HN 0.420 nan 8.360 nan 0.000 0.491 103 K N 0.109 120.419 120.400 -0.150 0.000 2.387 103 K HA 0.032 4.370 4.320 0.031 0.000 0.198 103 K C 1.540 177.994 176.600 -0.243 0.000 1.022 103 K CA -0.306 55.893 56.287 -0.147 0.000 1.128 103 K CB 0.270 32.722 32.500 -0.080 0.000 0.853 103 K HN 0.076 nan 8.250 nan 0.000 0.523 104 L N 0.188 121.133 121.223 -0.463 0.000 2.043 104 L HA -0.204 4.155 4.340 0.031 0.000 0.212 104 L C 1.348 177.889 176.870 -0.548 0.000 1.075 104 L CA 2.038 56.477 54.840 -0.668 0.000 0.752 104 L CB -0.128 41.165 42.059 -1.277 0.000 0.891 104 L HN 0.104 nan 8.230 nan 0.000 0.432 105 F N -1.872 117.959 119.950 -0.199 0.000 2.500 105 F HA 0.086 4.629 4.527 0.027 0.000 0.285 105 F C 2.675 178.388 175.800 -0.145 0.000 1.088 105 F CA 0.671 58.571 58.000 -0.167 0.000 1.432 105 F CB -1.325 37.560 39.000 -0.191 0.000 1.131 105 F HN 0.124 nan 8.300 nan 0.000 0.582 106 S N 0.844 116.556 115.700 0.019 0.000 2.383 106 S HA -0.282 4.206 4.470 0.031 0.000 0.229 106 S C 2.177 176.746 174.600 -0.052 0.000 1.030 106 S CA 1.451 59.637 58.200 -0.024 0.000 1.002 106 S CB -0.779 62.397 63.200 -0.041 0.000 0.829 106 S HN 0.400 nan 8.310 nan 0.000 0.467 107 R N 1.129 121.576 120.500 -0.087 0.000 2.092 107 R HA -0.042 4.317 4.340 0.031 0.000 0.231 107 R C 2.633 178.890 176.300 -0.071 0.000 1.119 107 R CA 1.563 57.593 56.100 -0.118 0.000 0.970 107 R CB -0.288 29.905 30.300 -0.179 0.000 0.864 107 R HN 0.601 nan 8.270 nan 0.000 0.440 108 Q N -0.441 119.339 119.800 -0.033 0.000 2.119 108 Q HA -0.099 4.260 4.340 0.031 0.000 0.201 108 Q C 2.133 178.126 176.000 -0.012 0.000 0.972 108 Q CA 1.485 57.283 55.803 -0.008 0.000 0.847 108 Q CB 0.161 28.920 28.738 0.035 0.000 0.903 108 Q HN 0.202 nan 8.270 nan 0.000 0.433 109 V N 1.359 121.266 119.914 -0.012 0.000 2.295 109 V HA -0.295 3.843 4.120 0.031 0.000 0.246 109 V C 2.448 178.527 176.094 -0.025 0.000 1.049 109 V CA 1.968 64.255 62.300 -0.022 0.000 1.024 109 V CB -0.708 31.100 31.823 -0.024 0.000 0.648 109 V HN 0.446 nan 8.190 nan 0.000 0.447 110 Q N 0.363 120.142 119.800 -0.035 0.000 2.061 110 Q HA -0.248 4.111 4.340 0.031 0.000 0.204 110 Q C 2.212 178.191 176.000 -0.035 0.000 0.984 110 Q CA 2.542 58.321 55.803 -0.040 0.000 0.846 110 Q CB -0.278 28.423 28.738 -0.061 0.000 0.902 110 Q HN 0.604 nan 8.270 nan 0.000 0.421 111 A N 0.321 123.119 122.820 -0.036 0.000 1.897 111 A HA -0.032 4.307 4.320 0.031 0.000 0.215 111 A C 2.103 179.676 177.584 -0.018 0.000 1.181 111 A CA 1.128 53.148 52.037 -0.028 0.000 0.620 111 A CB -0.271 18.713 19.000 -0.027 0.000 0.821 111 A HN 0.410 nan 8.150 nan 0.000 0.443 112 L N -1.328 119.885 121.223 -0.017 0.000 2.537 112 L HA 0.218 4.576 4.340 0.031 0.000 0.224 112 L C 1.520 178.382 176.870 -0.014 0.000 1.065 112 L CA 0.055 54.887 54.840 -0.013 0.000 0.860 112 L CB -0.216 41.836 42.059 -0.012 0.000 1.086 112 L HN 0.396 nan 8.230 nan 0.000 0.482 113 G N 0.735 109.525 108.800 -0.016 0.000 2.442 113 G HA2 0.211 4.189 3.960 0.031 0.000 0.249 113 G HA3 0.211 4.189 3.960 0.031 0.000 0.249 113 G C -0.477 174.417 174.900 -0.010 0.000 1.263 113 G CA -0.211 44.881 45.100 -0.015 0.000 0.846 113 G HN 0.086 nan 8.290 nan 0.000 0.555 114 N N 0.212 118.907 118.700 -0.007 0.000 2.292 114 N HA 0.192 4.951 4.740 0.031 0.000 0.303 114 N C -0.324 175.184 175.510 -0.003 0.000 1.140 114 N CA -0.711 52.336 53.050 -0.004 0.000 0.788 114 N CB 2.210 40.696 38.487 -0.002 0.000 1.361 114 N HN 0.729 nan 8.380 nan 0.000 0.489 115 E N -0.119 120.080 120.200 -0.002 0.000 2.529 115 E HA 0.128 4.496 4.350 0.031 0.000 0.259 115 E C 0.818 177.418 176.600 -0.000 0.000 0.966 115 E CA 1.069 57.468 56.400 -0.001 0.000 0.937 115 E CB 0.017 29.717 29.700 -0.001 0.000 0.923 115 E HN 0.784 nan 8.360 nan 0.000 0.468 116 G N 3.758 112.558 108.800 0.000 0.000 2.217 116 G HA2 -0.240 3.739 3.960 0.031 0.000 0.246 116 G HA3 -0.240 3.739 3.960 0.031 0.000 0.246 116 G C 0.007 174.908 174.900 0.001 0.000 0.990 116 G CA 0.191 45.291 45.100 0.000 0.000 0.627 116 G HN 0.652 nan 8.290 nan 0.000 0.522 117 D N -0.177 120.222 120.400 -0.001 0.000 2.363 117 D HA 0.498 5.157 4.640 0.031 0.000 0.240 117 D C 0.600 176.898 176.300 -0.004 0.000 1.236 117 D CA 0.169 54.167 54.000 -0.004 0.000 0.927 117 D CB 1.375 42.169 40.800 -0.010 0.000 1.150 117 D HN 0.238 nan 8.370 nan 0.000 0.458 118 V N 1.379 121.286 119.914 -0.012 0.000 2.495 118 V HA 0.305 4.443 4.120 0.031 0.000 0.298 118 V C -0.439 175.640 176.094 -0.024 0.000 1.031 118 V CA -0.895 61.399 62.300 -0.010 0.000 0.871 118 V CB 1.751 33.567 31.823 -0.011 0.000 0.988 118 V HN 0.274 nan 8.190 nan 0.000 0.432 119 L N 6.495 127.722 121.223 0.007 0.000 2.287 119 L HA 0.630 4.989 4.340 0.031 0.000 0.287 119 L C -0.549 176.338 176.870 0.028 0.000 1.022 119 L CA 0.188 55.022 54.840 -0.009 0.000 0.814 119 L CB 1.021 43.089 42.059 0.016 0.000 1.217 119 L HN 0.543 nan 8.230 nan 0.000 0.420 120 I N 5.180 125.703 120.570 -0.078 0.000 2.304 120 I HA 0.498 4.687 4.170 0.031 0.000 0.291 120 I C 0.594 176.581 176.117 -0.217 0.000 1.018 120 I CA -0.289 60.936 61.300 -0.124 0.000 1.260 120 I CB 1.311 39.145 38.000 -0.277 0.000 1.390 120 I HN 0.794 nan 8.210 nan 0.000 0.475 121 G N 5.904 114.646 108.800 -0.096 0.000 2.478 121 G HA2 0.579 4.558 3.960 0.031 0.000 0.317 121 G HA3 0.579 4.558 3.960 0.031 0.000 0.317 121 G C -1.429 173.409 174.900 -0.103 0.000 1.259 121 G CA -0.304 44.648 45.100 -0.246 0.000 0.933 121 G HN 0.395 nan 8.290 nan 0.000 0.478 122 Y N 0.983 121.202 120.300 -0.135 0.000 2.360 122 Y HA 0.650 5.230 4.550 0.050 0.000 0.337 122 Y C 0.652 176.586 175.900 0.057 0.000 1.039 122 Y CA -0.471 57.602 58.100 -0.045 0.000 1.109 122 Y CB 2.618 40.999 38.460 -0.131 0.000 1.201 122 Y HN 0.517 nan 8.280 nan 0.000 0.458 123 S N 0.766 116.655 115.700 0.315 0.000 2.652 123 S HA 0.155 4.644 4.470 0.031 0.000 0.273 123 S C 0.486 175.254 174.600 0.281 0.000 1.172 123 S CA -0.170 58.185 58.200 0.259 0.000 1.009 123 S CB 0.612 63.934 63.200 0.204 0.000 1.094 123 S HN 0.843 nan 8.310 nan 0.000 0.471 124 T N 1.454 116.149 114.554 0.234 0.000 2.857 124 T HA -0.068 4.300 4.350 0.031 0.000 0.266 124 T C 1.997 176.768 174.700 0.119 0.000 1.048 124 T CA 1.650 63.849 62.100 0.166 0.000 1.139 124 T CB -0.655 68.262 68.868 0.082 0.000 0.874 124 T HN 0.798 nan 8.240 nan 0.000 0.455 125 S N 0.974 116.741 115.700 0.111 0.000 2.428 125 S HA 0.296 4.784 4.470 0.031 0.000 0.230 125 S C 2.164 176.821 174.600 0.096 0.000 1.014 125 S CA 0.754 59.007 58.200 0.089 0.000 0.957 125 S CB -1.100 62.149 63.200 0.082 0.000 0.784 125 S HN 1.403 nan 8.310 nan 0.000 0.499 126 G N 1.404 110.278 108.800 0.123 0.000 2.155 126 G HA2 -0.258 3.720 3.960 0.031 0.000 0.257 126 G HA3 -0.258 3.720 3.960 0.031 0.000 0.257 126 G C 0.728 175.696 174.900 0.114 0.000 0.983 126 G CA 0.669 45.843 45.100 0.124 0.000 0.676 126 G HN 0.543 nan 8.290 nan 0.000 0.528 127 K N -0.223 120.242 120.400 0.108 0.000 2.402 127 K HA 0.194 4.532 4.320 0.031 0.000 0.203 127 K C 0.785 177.447 176.600 0.103 0.000 1.077 127 K CA 0.109 56.453 56.287 0.095 0.000 1.051 127 K CB 0.788 33.334 32.500 0.076 0.000 0.907 127 K HN 0.274 nan 8.250 nan 0.000 0.554 128 S N 3.626 119.398 115.700 0.120 0.000 2.509 128 S HA 0.050 4.539 4.470 0.031 0.000 0.287 128 S C -1.802 172.869 174.600 0.118 0.000 1.248 128 S CA -0.752 57.526 58.200 0.130 0.000 1.089 128 S CB 0.803 64.097 63.200 0.157 0.000 0.900 128 S HN 0.021 nan 8.310 nan 0.000 0.496 129 P HA -0.143 nan 4.420 nan 0.000 0.216 129 P C 1.291 178.625 177.300 0.058 0.000 1.150 129 P CA 0.937 64.086 63.100 0.082 0.000 0.837 129 P CB 0.010 31.756 31.700 0.078 0.000 0.786 130 N N -0.753 117.974 118.700 0.045 0.000 2.396 130 N HA -0.113 4.645 4.740 0.031 0.000 0.180 130 N C 1.413 176.986 175.510 0.104 0.000 1.028 130 N CA 1.267 54.309 53.050 -0.013 0.000 0.893 130 N CB -1.233 37.085 38.487 -0.281 0.000 0.967 130 N HN 0.108 nan 8.380 nan 0.000 0.440 131 I N 0.771 121.398 120.570 0.095 0.000 2.333 131 I HA -0.021 4.168 4.170 0.031 0.000 0.246 131 I C 2.215 178.259 176.117 -0.121 0.000 1.106 131 I CA 0.487 61.749 61.300 -0.064 0.000 1.411 131 I CB -0.816 37.165 38.000 -0.032 0.000 1.082 131 I HN 0.117 nan 8.210 nan 0.000 0.420 132 L N 0.836 122.099 121.223 0.068 0.000 2.046 132 L HA -0.169 4.190 4.340 0.031 0.000 0.208 132 L C 2.822 179.756 176.870 0.106 0.000 1.077 132 L CA 1.401 56.339 54.840 0.164 0.000 0.747 132 L CB -0.835 41.309 42.059 0.143 0.000 0.896 132 L HN 0.166 nan 8.230 nan 0.000 0.432 133 A N 0.214 123.061 122.820 0.045 0.000 1.933 133 A HA -0.131 4.207 4.320 0.031 0.000 0.218 133 A C 2.576 180.162 177.584 0.004 0.000 1.175 133 A CA 1.639 53.691 52.037 0.025 0.000 0.628 133 A CB -0.640 18.361 19.000 0.001 0.000 0.814 133 A HN 0.392 nan 8.150 nan 0.000 0.444 134 A N -0.932 121.857 122.820 -0.052 0.000 1.908 134 A HA -0.028 4.311 4.320 0.031 0.000 0.218 134 A C 1.902 179.430 177.584 -0.092 0.000 1.181 134 A CA 1.638 53.609 52.037 -0.109 0.000 0.627 134 A CB -0.750 18.124 19.000 -0.210 0.000 0.818 134 A HN 0.440 nan 8.150 nan 0.000 0.445 135 F N 0.026 119.977 119.950 0.002 0.000 2.134 135 F HA -0.104 4.441 4.527 0.030 0.000 0.299 135 F C 2.545 178.339 175.800 -0.009 0.000 1.097 135 F CA 1.396 59.389 58.000 -0.012 0.000 1.264 135 F CB -0.580 38.413 39.000 -0.011 0.000 1.001 135 F HN 0.148 nan 8.300 nan 0.000 0.479 136 R N -0.163 120.444 120.500 0.177 0.000 2.081 136 R HA -0.186 4.172 4.340 0.031 0.000 0.235 136 R C 2.093 178.429 176.300 0.060 0.000 1.131 136 R CA 1.579 57.738 56.100 0.097 0.000 0.960 136 R CB -0.508 29.834 30.300 0.069 0.000 0.856 136 R HN 0.177 nan 8.270 nan 0.000 0.436 137 E N 1.077 121.302 120.200 0.041 0.000 2.051 137 E HA -0.142 4.227 4.350 0.031 0.000 0.192 137 E C 1.836 178.450 176.600 0.023 0.000 0.991 137 E CA 1.631 58.041 56.400 0.016 0.000 0.799 137 E CB -0.177 29.520 29.700 -0.006 0.000 0.748 137 E HN 0.306 nan 8.360 nan 0.000 0.449 138 A N 0.757 123.602 122.820 0.042 0.000 1.883 138 A HA -0.227 4.111 4.320 0.031 0.000 0.217 138 A C 2.169 179.781 177.584 0.047 0.000 1.186 138 A CA 2.270 54.335 52.037 0.047 0.000 0.624 138 A CB -0.700 18.350 19.000 0.082 0.000 0.822 138 A HN 0.222 nan 8.150 nan 0.000 0.444 139 K N 0.400 120.838 120.400 0.062 0.000 2.057 139 K HA 0.010 4.348 4.320 0.031 0.000 0.207 139 K C 1.904 178.517 176.600 0.021 0.000 1.049 139 K CA 1.792 58.101 56.287 0.037 0.000 0.931 139 K CB -0.723 31.797 32.500 0.034 0.000 0.714 139 K HN 0.323 nan 8.250 nan 0.000 0.440 140 A N 0.720 123.552 122.820 0.021 0.000 2.019 140 A HA -0.133 4.205 4.320 0.031 0.000 0.219 140 A C 1.673 179.260 177.584 0.005 0.000 1.164 140 A CA 1.669 53.713 52.037 0.010 0.000 0.644 140 A CB -0.369 18.636 19.000 0.008 0.000 0.805 140 A HN 0.392 nan 8.150 nan 0.000 0.449 141 K N -1.426 118.978 120.400 0.007 0.000 2.404 141 K HA 0.246 4.584 4.320 0.031 0.000 0.194 141 K C 0.847 177.449 176.600 0.003 0.000 1.023 141 K CA 0.422 56.710 56.287 0.002 0.000 1.094 141 K CB 0.036 32.535 32.500 -0.000 0.000 0.841 141 K HN 0.623 nan 8.250 nan 0.000 0.523 142 G N 2.028 110.831 108.800 0.005 0.000 2.160 142 G HA2 -0.275 3.703 3.960 0.031 0.000 0.244 142 G HA3 -0.275 3.703 3.960 0.031 0.000 0.244 142 G C -0.047 174.855 174.900 0.004 0.000 1.022 142 G CA -0.000 45.102 45.100 0.003 0.000 0.741 142 G HN 0.151 nan 8.290 nan 0.000 0.508 143 M N 0.710 120.316 119.600 0.010 0.000 2.367 143 M HA 0.418 4.917 4.480 0.031 0.000 0.339 143 M C 0.701 177.011 176.300 0.015 0.000 1.177 143 M CA -0.385 54.922 55.300 0.012 0.000 1.068 143 M CB 1.325 33.935 32.600 0.016 0.000 1.602 143 M HN 0.068 nan 8.290 nan 0.000 0.457 144 T N 1.460 116.021 114.554 0.010 0.000 2.901 144 T HA 0.165 4.533 4.350 0.031 0.000 0.301 144 T C -0.629 174.085 174.700 0.023 0.000 1.012 144 T CA -0.193 61.909 62.100 0.004 0.000 1.135 144 T CB -0.076 68.790 68.868 -0.004 0.000 0.936 144 T HN 0.646 nan 8.240 nan 0.000 0.539 145 C N 4.513 123.815 119.300 0.002 0.000 2.251 145 C HA 0.554 5.032 4.460 0.031 0.000 0.323 145 C C 0.272 175.211 174.990 -0.085 0.000 1.241 145 C CA -0.899 58.132 59.018 0.021 0.000 1.601 145 C CB -0.439 27.263 27.740 -0.063 0.000 2.251 145 C HN 0.653 nan 8.230 nan 0.000 0.488 146 V N 3.683 123.615 119.914 0.031 0.000 2.398 146 V HA 0.739 4.878 4.120 0.031 0.000 0.286 146 V C 0.695 176.823 176.094 0.057 0.000 1.026 146 V CA 0.011 62.304 62.300 -0.011 0.000 0.868 146 V CB 1.628 33.478 31.823 0.045 0.000 0.982 146 V HN 1.020 nan 8.190 nan 0.000 0.443 147 G N 3.420 112.168 108.800 -0.087 0.000 2.388 147 G HA2 0.689 4.667 3.960 0.031 0.000 0.330 147 G HA3 0.689 4.667 3.960 0.031 0.000 0.330 147 G C -1.261 173.644 174.900 0.009 0.000 1.142 147 G CA -0.395 44.722 45.100 0.028 0.000 0.908 147 G HN 0.479 nan 8.290 nan 0.000 0.473 148 F N 0.875 120.641 119.950 -0.307 0.000 2.449 148 F HA 0.615 5.161 4.527 0.031 0.000 0.342 148 F C 0.700 176.404 175.800 -0.160 0.000 1.127 148 F CA -0.437 57.283 58.000 -0.466 0.000 0.975 148 F CB 2.929 41.265 39.000 -1.107 0.000 1.146 148 F HN 0.586 nan 8.300 nan 0.000 0.444 149 T N 1.407 116.128 114.554 0.278 0.000 2.647 149 T HA 0.676 5.044 4.350 0.031 0.000 0.295 149 T C 0.054 174.959 174.700 0.342 0.000 1.126 149 T CA -0.151 62.172 62.100 0.371 0.000 1.040 149 T CB 1.189 70.165 68.868 0.179 0.000 1.472 149 T HN 0.642 nan 8.240 nan 0.000 0.500 150 G N 0.758 109.657 108.800 0.167 0.000 2.882 150 G HA2 0.348 4.326 3.960 0.031 0.000 0.164 150 G HA3 0.348 4.326 3.960 0.031 0.000 0.164 150 G C 0.275 175.205 174.900 0.051 0.000 1.429 150 G CA 0.134 45.278 45.100 0.074 0.000 1.059 150 G HN 0.761 nan 8.290 nan 0.000 0.581 151 N N -1.169 117.548 118.700 0.029 0.000 2.238 151 N HA 0.081 4.839 4.740 0.031 0.000 0.222 151 N C 1.234 176.755 175.510 0.018 0.000 1.133 151 N CA -0.196 52.865 53.050 0.018 0.000 0.854 151 N CB 0.448 38.941 38.487 0.009 0.000 1.041 151 N HN 0.393 nan 8.380 nan 0.000 0.510 152 R N -0.234 120.283 120.500 0.028 0.000 2.310 152 R HA 0.252 4.610 4.340 0.031 0.000 0.202 152 R C 1.009 177.324 176.300 0.025 0.000 0.933 152 R CA 0.421 56.538 56.100 0.027 0.000 1.054 152 R CB -0.072 30.249 30.300 0.036 0.000 0.985 152 R HN 0.331 nan 8.270 nan 0.000 0.489 153 G N 0.568 109.381 108.800 0.022 0.000 2.566 153 G HA2 -0.141 3.838 3.960 0.031 0.000 0.280 153 G HA3 -0.141 3.838 3.960 0.031 0.000 0.280 153 G C 0.411 175.324 174.900 0.022 0.000 1.225 153 G CA -0.204 44.904 45.100 0.014 0.000 0.966 153 G HN 0.756 nan 8.290 nan 0.000 0.560 154 G N -1.997 106.813 108.800 0.016 0.000 2.548 154 G HA2 0.080 4.058 3.960 0.031 0.000 0.208 154 G HA3 0.080 4.058 3.960 0.031 0.000 0.208 154 G C 0.557 175.467 174.900 0.017 0.000 1.308 154 G CA 0.831 45.945 45.100 0.023 0.000 0.924 154 G HN 1.406 nan 8.290 nan 0.000 0.540 155 E N -0.194 120.024 120.200 0.029 0.000 2.265 155 E HA -0.055 4.313 4.350 0.031 0.000 0.196 155 E C 2.666 179.267 176.600 0.002 0.000 0.996 155 E CA 1.319 57.733 56.400 0.024 0.000 0.832 155 E CB -0.144 29.584 29.700 0.047 0.000 0.756 155 E HN 0.510 nan 8.360 nan 0.000 0.491 156 M N 0.128 119.731 119.600 0.005 0.000 2.358 156 M HA -0.128 4.371 4.480 0.031 0.000 0.264 156 M C 2.022 178.245 176.300 -0.128 0.000 1.064 156 M CA 1.123 56.381 55.300 -0.071 0.000 1.093 156 M CB -0.087 32.498 32.600 -0.025 0.000 1.401 156 M HN 0.019 nan 8.290 nan 0.000 0.440 157 R N 0.360 120.816 120.500 -0.074 0.000 2.081 157 R HA -0.158 4.200 4.340 0.031 0.000 0.235 157 R C 1.781 178.028 176.300 -0.088 0.000 1.131 157 R CA 1.495 57.548 56.100 -0.078 0.000 0.960 157 R CB -0.302 29.970 30.300 -0.047 0.000 0.856 157 R HN 0.440 nan 8.270 nan 0.000 0.436 158 E N 0.407 120.565 120.200 -0.071 0.000 2.170 158 E HA -0.016 4.353 4.350 0.031 0.000 0.191 158 E C 1.836 178.384 176.600 -0.087 0.000 0.981 158 E CA 0.606 56.968 56.400 -0.062 0.000 0.830 158 E CB 0.095 29.776 29.700 -0.033 0.000 0.775 158 E HN 0.224 nan 8.360 nan 0.000 0.470 159 L N 0.024 121.176 121.223 -0.118 0.000 2.341 159 L HA 0.093 4.452 4.340 0.031 0.000 0.214 159 L C 0.307 176.989 176.870 -0.314 0.000 1.115 159 L CA -0.087 54.661 54.840 -0.153 0.000 0.820 159 L CB 0.147 42.156 42.059 -0.083 0.000 0.944 159 L HN 0.123 nan 8.230 nan 0.000 0.452 160 C N 0.412 119.480 119.300 -0.385 0.000 2.341 160 C HA 0.165 4.644 4.460 0.031 0.000 0.338 160 C C 1.532 176.375 174.990 -0.245 0.000 1.257 160 C CA -1.056 57.689 59.018 -0.455 0.000 1.883 160 C CB 1.277 28.691 27.740 -0.543 0.000 2.334 160 C HN 0.368 nan 8.230 nan 0.000 0.524 161 D N 1.060 121.342 120.400 -0.195 0.000 2.149 161 D HA 0.018 4.677 4.640 0.031 0.000 0.201 161 D C 0.130 176.359 176.300 -0.119 0.000 0.972 161 D CA 1.400 55.326 54.000 -0.123 0.000 0.835 161 D CB 0.284 41.033 40.800 -0.086 0.000 0.966 161 D HN 0.477 nan 8.370 nan 0.000 0.476 162 L N 0.571 121.709 121.223 -0.141 0.000 2.436 162 L HA 0.411 4.769 4.340 0.031 0.000 0.268 162 L C -1.244 175.522 176.870 -0.173 0.000 0.974 162 L CA -0.848 53.912 54.840 -0.133 0.000 0.826 162 L CB 2.894 44.889 42.059 -0.107 0.000 1.291 162 L HN -0.179 nan 8.230 nan 0.000 0.406 163 L N 4.226 125.347 121.223 -0.170 0.000 2.406 163 L HA 0.564 4.923 4.340 0.031 0.000 0.272 163 L C -1.288 175.461 176.870 -0.202 0.000 0.980 163 L CA -0.100 54.629 54.840 -0.184 0.000 0.831 163 L CB 1.737 43.706 42.059 -0.149 0.000 1.253 163 L HN 0.430 nan 8.230 nan 0.000 0.406 164 L N 4.972 126.016 121.223 -0.298 0.000 2.257 164 L HA 0.473 4.831 4.340 0.031 0.000 0.290 164 L C -0.232 176.536 176.870 -0.170 0.000 1.044 164 L CA -0.326 54.318 54.840 -0.327 0.000 0.810 164 L CB 1.077 42.731 42.059 -0.676 0.000 1.193 164 L HN 0.591 nan 8.230 nan 0.000 0.425 165 E N 3.486 123.633 120.200 -0.088 0.000 2.102 165 E HA 0.283 4.652 4.350 0.031 0.000 0.263 165 E C -0.802 175.802 176.600 0.008 0.000 0.894 165 E CA -0.613 55.780 56.400 -0.011 0.000 0.746 165 E CB 2.067 31.755 29.700 -0.019 0.000 1.129 165 E HN 0.264 nan 8.360 nan 0.000 0.416 166 V N 5.072 125.020 119.914 0.057 0.000 2.655 166 V HA 0.065 4.204 4.120 0.031 0.000 0.300 166 V C -1.653 174.447 176.094 0.010 0.000 1.044 166 V CA -1.194 61.126 62.300 0.034 0.000 1.095 166 V CB 0.550 32.389 31.823 0.026 0.000 0.952 166 V HN 0.609 nan 8.190 nan 0.000 0.485 167 P HA 0.151 nan 4.420 nan 0.000 0.226 167 P C -0.353 176.944 177.300 -0.005 0.000 1.783 167 P CA 0.413 63.512 63.100 -0.002 0.000 0.980 167 P CB 0.406 32.104 31.700 -0.003 0.000 1.967 168 S N 0.125 115.821 115.700 -0.005 0.000 2.547 168 S HA 0.616 5.104 4.470 0.031 0.000 0.270 168 S C 0.266 174.865 174.600 -0.003 0.000 1.150 168 S CA -0.254 57.941 58.200 -0.008 0.000 0.850 168 S CB 1.176 64.364 63.200 -0.020 0.000 1.118 168 S HN 0.066 nan 8.310 nan 0.000 0.461 169 A N 1.709 124.530 122.820 0.002 0.000 2.348 169 A HA 0.359 4.698 4.320 0.031 0.000 0.224 169 A C 0.169 177.758 177.584 0.009 0.000 1.227 169 A CA 0.128 52.170 52.037 0.009 0.000 0.885 169 A CB -0.172 18.836 19.000 0.013 0.000 0.933 169 A HN 0.683 nan 8.150 nan 0.000 0.506 170 D N -0.361 120.040 120.400 0.001 0.000 2.317 170 D HA 0.351 5.009 4.640 0.031 0.000 0.234 170 D C 1.189 177.485 176.300 -0.007 0.000 1.112 170 D CA 0.231 54.233 54.000 0.004 0.000 0.840 170 D CB 1.141 41.944 40.800 0.004 0.000 1.078 170 D HN 0.049 nan 8.370 nan 0.000 0.486 171 T N 4.325 118.882 114.554 0.004 0.000 2.620 171 T HA -0.143 4.226 4.350 0.031 0.000 0.267 171 T C -1.068 173.620 174.700 -0.021 0.000 1.044 171 T CA 1.592 63.691 62.100 -0.002 0.000 1.161 171 T CB -0.764 68.116 68.868 0.021 0.000 0.862 171 T HN 0.496 nan 8.240 nan 0.000 0.438 172 P HA -0.058 nan 4.420 nan 0.000 0.215 172 P C 1.542 178.823 177.300 -0.031 0.000 1.153 172 P CA 1.192 64.287 63.100 -0.009 0.000 0.853 172 P CB -0.037 31.670 31.700 0.012 0.000 0.788 173 K N -0.489 119.891 120.400 -0.035 0.000 2.097 173 K HA -0.032 4.306 4.320 0.031 0.000 0.205 173 K C 2.177 178.732 176.600 -0.076 0.000 1.050 173 K CA 1.084 57.345 56.287 -0.044 0.000 0.938 173 K CB -1.044 31.436 32.500 -0.034 0.000 0.718 173 K HN 0.263 nan 8.250 nan 0.000 0.442 174 I N 1.404 121.906 120.570 -0.112 0.000 2.226 174 I HA -0.311 3.877 4.170 0.031 0.000 0.245 174 I C 2.499 178.373 176.117 -0.406 0.000 1.100 174 I CA 1.323 62.480 61.300 -0.239 0.000 1.374 174 I CB -0.301 37.563 38.000 -0.228 0.000 1.057 174 I HN 0.209 nan 8.210 nan 0.000 0.413 175 Q N 0.520 120.172 119.800 -0.246 0.000 2.124 175 Q HA -0.243 4.115 4.340 0.031 0.000 0.202 175 Q C 2.103 178.075 176.000 -0.047 0.000 0.977 175 Q CA 1.579 57.300 55.803 -0.137 0.000 0.850 175 Q CB -0.112 28.598 28.738 -0.047 0.000 0.901 175 Q HN 0.539 nan 8.270 nan 0.000 0.429 176 E N -0.143 120.031 120.200 -0.044 0.000 2.077 176 E HA -0.170 4.198 4.350 0.031 0.000 0.193 176 E C 2.050 178.664 176.600 0.023 0.000 0.989 176 E CA 1.031 57.427 56.400 -0.006 0.000 0.800 176 E CB -0.255 29.441 29.700 -0.006 0.000 0.746 176 E HN 0.483 nan 8.360 nan 0.000 0.452 177 G N 0.218 109.023 108.800 0.008 0.000 2.418 177 G HA2 -0.271 3.707 3.960 0.031 0.000 0.217 177 G HA3 -0.271 3.707 3.960 0.031 0.000 0.217 177 G C 1.084 176.108 174.900 0.208 0.000 1.158 177 G CA 0.953 46.095 45.100 0.069 0.000 0.771 177 G HN 0.349 nan 8.290 nan 0.000 0.545 178 H N -0.809 118.353 119.070 0.154 0.000 2.387 178 H HA -0.064 4.510 4.556 0.029 0.000 0.299 178 H C 2.457 177.885 175.328 0.166 0.000 1.099 178 H CA 0.883 57.112 56.048 0.303 0.000 1.315 178 H CB 0.099 30.078 29.762 0.362 0.000 1.380 178 H HN 0.306 nan 8.280 nan 0.000 0.513 179 L N 0.610 121.900 121.223 0.111 0.000 2.056 179 L HA -0.118 4.240 4.340 0.031 0.000 0.207 179 L C 2.220 178.989 176.870 -0.167 0.000 1.078 179 L CA 1.067 55.803 54.840 -0.172 0.000 0.749 179 L CB -0.487 41.439 42.059 -0.223 0.000 0.901 179 L HN 0.021 nan 8.230 nan 0.000 0.433 180 V N -0.109 119.822 119.914 0.029 0.000 2.287 180 V HA -0.327 3.811 4.120 0.031 0.000 0.248 180 V C 2.575 178.757 176.094 0.146 0.000 1.053 180 V CA 2.246 64.617 62.300 0.119 0.000 1.027 180 V CB -0.613 31.279 31.823 0.114 0.000 0.646 180 V HN 0.448 nan 8.190 nan 0.000 0.447 181 L N 0.098 121.423 121.223 0.169 0.000 2.109 181 L HA -0.014 4.344 4.340 0.031 0.000 0.207 181 L C 2.666 179.684 176.870 0.246 0.000 1.086 181 L CA 1.523 56.469 54.840 0.177 0.000 0.760 181 L CB -1.177 40.952 42.059 0.117 0.000 0.910 181 L HN 0.469 nan 8.230 nan 0.000 0.437 182 G N -1.074 107.900 108.800 0.290 0.000 2.418 182 G HA2 -0.268 3.710 3.960 0.031 0.000 0.217 182 G HA3 -0.268 3.710 3.960 0.031 0.000 0.217 182 G C 1.275 176.213 174.900 0.063 0.000 1.158 182 G CA 0.765 45.968 45.100 0.172 0.000 0.771 182 G HN 0.438 nan 8.290 nan 0.000 0.545 183 H N -0.097 118.971 119.070 -0.002 0.000 2.352 183 H HA -0.009 4.567 4.556 0.035 0.000 0.299 183 H C 2.623 177.860 175.328 -0.152 0.000 1.097 183 H CA 0.976 56.960 56.048 -0.107 0.000 1.311 183 H CB 0.038 29.893 29.762 0.155 0.000 1.377 183 H HN 0.322 nan 8.280 nan 0.000 0.504 184 I N -0.180 120.478 120.570 0.147 0.000 2.252 184 I HA -0.239 3.949 4.170 0.031 0.000 0.245 184 I C 2.243 178.385 176.117 0.041 0.000 1.102 184 I CA 0.652 62.013 61.300 0.102 0.000 1.385 184 I CB -0.096 37.967 38.000 0.105 0.000 1.064 184 I HN 0.095 nan 8.210 nan 0.000 0.414 185 V N 0.206 120.161 119.914 0.067 0.000 2.287 185 V HA -0.361 3.777 4.120 0.031 0.000 0.248 185 V C 2.630 178.727 176.094 0.006 0.000 1.053 185 V CA 1.913 64.262 62.300 0.081 0.000 1.027 185 V CB -0.657 31.275 31.823 0.182 0.000 0.646 185 V HN 0.576 nan 8.190 nan 0.000 0.447 186 C N 0.614 119.853 119.300 -0.101 0.000 2.393 186 C HA -0.145 4.334 4.460 0.031 0.000 0.276 186 C C 2.980 177.716 174.990 -0.422 0.000 1.215 186 C CA 1.169 59.951 59.018 -0.392 0.000 1.743 186 C CB -1.674 25.632 27.740 -0.724 0.000 2.044 186 C HN 0.703 nan 8.230 nan 0.000 0.464 187 G N -0.191 108.397 108.800 -0.354 0.000 2.442 187 G HA2 -0.176 3.802 3.960 0.031 0.000 0.219 187 G HA3 -0.176 3.802 3.960 0.031 0.000 0.219 187 G C 1.563 176.518 174.900 0.092 0.000 1.141 187 G CA 0.695 45.831 45.100 0.059 0.000 0.763 187 G HN 0.547 nan 8.290 nan 0.000 0.554 188 L N 0.077 121.322 121.223 0.038 0.000 2.056 188 L HA -0.062 4.297 4.340 0.031 0.000 0.207 188 L C 3.005 179.909 176.870 0.057 0.000 1.078 188 L CA 0.422 55.303 54.840 0.068 0.000 0.749 188 L CB -0.417 41.669 42.059 0.045 0.000 0.901 188 L HN 0.097 nan 8.230 nan 0.000 0.433 189 V N -0.140 119.755 119.914 -0.033 0.000 2.307 189 V HA -0.299 3.840 4.120 0.031 0.000 0.245 189 V C 2.461 178.489 176.094 -0.110 0.000 1.045 189 V CA 2.008 64.254 62.300 -0.089 0.000 1.024 189 V CB -0.488 31.231 31.823 -0.174 0.000 0.651 189 V HN 0.504 nan 8.190 nan 0.000 0.449 190 E N -0.358 119.766 120.200 -0.126 0.000 2.058 190 E HA -0.320 4.048 4.350 0.031 0.000 0.194 190 E C 2.342 179.051 176.600 0.183 0.000 0.997 190 E CA 1.741 58.124 56.400 -0.028 0.000 0.801 190 E CB -0.296 29.352 29.700 -0.088 0.000 0.746 190 E HN 0.758 nan 8.360 nan 0.000 0.450 191 H N -0.212 118.965 119.070 0.180 0.000 2.357 191 H HA -0.069 4.506 4.556 0.030 0.000 0.301 191 H C 2.230 177.638 175.328 0.133 0.000 1.082 191 H CA 1.657 57.864 56.048 0.264 0.000 1.342 191 H CB -0.014 29.870 29.762 0.203 0.000 1.389 191 H HN 0.175 nan 8.280 nan 0.000 0.511 192 S N -0.104 115.646 115.700 0.083 0.000 2.368 192 S HA -0.063 4.426 4.470 0.031 0.000 0.225 192 S C 2.340 176.860 174.600 -0.134 0.000 1.030 192 S CA 1.214 59.404 58.200 -0.018 0.000 0.999 192 S CB -0.195 63.014 63.200 0.014 0.000 0.844 192 S HN 0.447 nan 8.310 nan 0.000 0.459 193 I N -0.839 119.604 120.570 -0.213 0.000 2.400 193 I HA 0.053 4.242 4.170 0.031 0.000 0.248 193 I C 0.915 176.734 176.117 -0.498 0.000 1.109 193 I CA 0.921 61.945 61.300 -0.461 0.000 1.425 193 I CB -0.027 37.519 38.000 -0.757 0.000 1.094 193 I HN 0.280 nan 8.210 nan 0.000 0.425 194 F N 0.360 120.341 119.950 0.053 0.000 2.706 194 F HA 0.372 4.917 4.527 0.029 0.000 0.313 194 F C 1.422 177.304 175.800 0.135 0.000 1.096 194 F CA -0.703 57.374 58.000 0.128 0.000 1.219 194 F CB -0.573 38.549 39.000 0.203 0.000 1.051 194 F HN -0.180 nan 8.300 nan 0.000 0.568 195 G N 0.000 108.855 108.800 0.092 0.000 5.446 195 G HA2 0.000 3.978 3.960 0.031 0.000 0.244 195 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 195 G CA 0.000 44.965 45.100 -0.226 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925