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 3hax_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPSYVKFEVP KELAEKALQA VEIARDTGKI RKGTNETTKA VERGQAKLVI DATA SEQUENCE IAEDVDPEEI VAHLPPLCEE KEIPYIYVPS KKELGAAAGI EVAAASVAII DATA SEQUENCE EPGKARDLVE EIAMKVKELM K 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.449 176.600 -0.252 0.000 0.988 4 K CA 0.000 56.164 56.287 -0.205 0.000 0.838 4 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 5 P HA 0.025 nan 4.420 nan 0.000 0.270 5 P C 0.556 177.601 177.300 -0.425 0.000 1.223 5 P CA -0.325 62.542 63.100 -0.387 0.000 0.785 5 P CB 0.626 31.969 31.700 -0.594 0.000 0.923 6 S N 0.151 115.715 115.700 -0.226 0.000 2.507 6 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 6 S C 1.588 176.131 174.600 -0.094 0.000 0.988 6 S CA 0.676 58.797 58.200 -0.132 0.000 0.944 6 S CB -1.145 62.033 63.200 -0.036 0.000 0.762 6 S HN 0.623 nan 8.310 nan 0.000 0.526 7 Y N 1.074 121.335 120.300 -0.066 0.000 2.546 7 Y HA 0.515 5.065 4.550 -0.000 0.000 0.287 7 Y C 0.299 176.138 175.900 -0.102 0.000 1.158 7 Y CA -0.851 57.221 58.100 -0.046 0.000 1.307 7 Y CB -0.721 37.729 38.460 -0.017 0.000 1.036 7 Y HN 0.075 nan 8.280 nan 0.000 0.532 8 V N 3.315 122.884 119.914 -0.575 0.000 2.372 8 V HA 0.081 4.201 4.120 -0.000 0.000 0.261 8 V C 0.808 176.597 176.094 -0.508 0.000 1.055 8 V CA -0.268 61.486 62.300 -0.911 0.000 0.930 8 V CB 0.915 32.116 31.823 -1.037 0.000 1.031 8 V HN 0.354 nan 8.190 nan 0.000 0.479 9 K N 4.000 124.214 120.400 -0.310 0.000 2.314 9 K HA 0.201 4.521 4.320 -0.000 0.000 0.198 9 K C 0.053 176.718 176.600 0.109 0.000 1.045 9 K CA 0.831 57.133 56.287 0.025 0.000 0.988 9 K CB 0.314 33.011 32.500 0.328 0.000 0.783 9 K HN 0.715 nan 8.250 nan 0.000 0.484 10 F N -1.067 118.910 119.950 0.044 0.000 2.662 10 F HA 0.454 4.981 4.527 -0.000 0.000 0.312 10 F C -0.916 174.877 175.800 -0.011 0.000 1.113 10 F CA -1.793 56.224 58.000 0.030 0.000 0.951 10 F CB 0.967 40.009 39.000 0.069 0.000 1.344 10 F HN -0.361 nan 8.300 nan 0.000 0.462 11 E N 1.210 121.547 120.200 0.229 0.000 2.194 11 E HA 0.531 4.881 4.350 -0.000 0.000 0.284 11 E C -1.490 175.240 176.600 0.216 0.000 1.035 11 E CA -0.438 56.034 56.400 0.120 0.000 0.836 11 E CB 1.314 31.053 29.700 0.066 0.000 1.070 11 E HN 0.623 nan 8.360 nan 0.000 0.401 12 V N 7.536 127.552 119.914 0.169 0.000 2.370 12 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 12 V C -1.966 174.190 176.094 0.104 0.000 1.029 12 V CA -1.808 60.607 62.300 0.191 0.000 0.870 12 V CB 1.093 33.050 31.823 0.223 0.000 0.984 12 V HN 0.789 nan 8.190 nan 0.000 0.451 13 P HA 0.145 nan 4.420 nan 0.000 0.269 13 P C 0.886 178.215 177.300 0.048 0.000 1.209 13 P CA -0.355 62.776 63.100 0.053 0.000 0.776 13 P CB 0.762 32.487 31.700 0.041 0.000 0.876 14 K N 1.831 122.252 120.400 0.035 0.000 2.089 14 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 14 K C 1.278 177.897 176.600 0.031 0.000 1.048 14 K CA 1.976 58.282 56.287 0.031 0.000 0.926 14 K CB -0.033 32.480 32.500 0.022 0.000 0.714 14 K HN 0.385 nan 8.250 nan 0.000 0.448 15 E N 0.608 120.824 120.200 0.027 0.000 2.077 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 15 E C 1.782 178.398 176.600 0.027 0.000 0.989 15 E CA 1.006 57.419 56.400 0.023 0.000 0.800 15 E CB -0.139 29.571 29.700 0.017 0.000 0.746 15 E HN 0.201 nan 8.360 nan 0.000 0.452 16 L N 0.202 121.446 121.223 0.036 0.000 2.109 16 L HA 0.051 4.390 4.340 -0.000 0.000 0.207 16 L C 2.005 178.906 176.870 0.052 0.000 1.086 16 L CA 1.686 56.551 54.840 0.042 0.000 0.760 16 L CB -0.669 41.421 42.059 0.051 0.000 0.910 16 L HN 0.106 nan 8.230 nan 0.000 0.437 17 A N -0.966 121.890 122.820 0.060 0.000 1.930 17 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 17 A C 2.139 179.750 177.584 0.046 0.000 1.175 17 A CA 1.482 53.558 52.037 0.064 0.000 0.627 17 A CB -0.467 18.574 19.000 0.069 0.000 0.815 17 A HN 0.483 nan 8.150 nan 0.000 0.443 18 E N 0.185 120.407 120.200 0.037 0.000 2.150 18 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 18 E C 1.879 178.494 176.600 0.024 0.000 0.985 18 E CA 1.046 57.463 56.400 0.028 0.000 0.814 18 E CB -0.230 29.483 29.700 0.023 0.000 0.752 18 E HN 0.642 nan 8.360 nan 0.000 0.466 19 K N 0.517 120.932 120.400 0.024 0.000 2.148 19 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 19 K C 2.126 178.739 176.600 0.021 0.000 1.050 19 K CA 0.946 57.245 56.287 0.020 0.000 0.942 19 K CB -0.042 32.468 32.500 0.017 0.000 0.724 19 K HN 0.013 nan 8.250 nan 0.000 0.446 20 A N 1.347 124.184 122.820 0.028 0.000 1.902 20 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 20 A C 2.082 179.681 177.584 0.024 0.000 1.181 20 A CA 1.219 53.273 52.037 0.028 0.000 0.623 20 A CB -0.582 18.442 19.000 0.039 0.000 0.818 20 A HN 0.147 nan 8.150 nan 0.000 0.443 21 L N -0.950 120.289 121.223 0.027 0.000 2.093 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 21 L C 2.869 179.750 176.870 0.017 0.000 1.085 21 L CA 1.676 56.530 54.840 0.023 0.000 0.755 21 L CB -0.519 41.555 42.059 0.024 0.000 0.904 21 L HN 0.564 nan 8.230 nan 0.000 0.435 22 Q N 0.144 119.954 119.800 0.016 0.000 2.096 22 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 22 Q C 2.302 178.309 176.000 0.011 0.000 0.982 22 Q CA 1.870 57.681 55.803 0.013 0.000 0.850 22 Q CB -0.079 28.666 28.738 0.012 0.000 0.901 22 Q HN 0.536 nan 8.270 nan 0.000 0.422 23 A N -0.262 122.565 122.820 0.012 0.000 1.933 23 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 23 A C 2.158 179.747 177.584 0.009 0.000 1.175 23 A CA 1.401 53.444 52.037 0.010 0.000 0.628 23 A CB -0.527 18.479 19.000 0.010 0.000 0.814 23 A HN 0.306 nan 8.150 nan 0.000 0.444 24 V N 0.011 119.931 119.914 0.011 0.000 2.358 24 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 24 V C 2.375 178.474 176.094 0.009 0.000 1.047 24 V CA 2.198 64.504 62.300 0.010 0.000 1.035 24 V CB -0.840 30.990 31.823 0.012 0.000 0.658 24 V HN 0.629 nan 8.190 nan 0.000 0.452 25 E N -0.005 120.201 120.200 0.009 0.000 2.077 25 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 25 E C 2.162 178.766 176.600 0.007 0.000 0.989 25 E CA 1.583 57.988 56.400 0.008 0.000 0.800 25 E CB -0.196 29.509 29.700 0.009 0.000 0.746 25 E HN 0.565 nan 8.360 nan 0.000 0.452 26 I N 0.897 121.471 120.570 0.007 0.000 2.233 26 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 26 I C 2.505 178.625 176.117 0.005 0.000 1.093 26 I CA 0.878 62.181 61.300 0.006 0.000 1.380 26 I CB -0.232 37.771 38.000 0.005 0.000 1.067 26 I HN 0.060 nan 8.210 nan 0.000 0.413 27 A N 0.561 123.384 122.820 0.005 0.000 1.969 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 27 A C 2.449 180.036 177.584 0.004 0.000 1.169 27 A CA 1.188 53.228 52.037 0.005 0.000 0.635 27 A CB -0.582 18.421 19.000 0.005 0.000 0.810 27 A HN 0.292 nan 8.150 nan 0.000 0.445 28 R N -0.175 120.328 120.500 0.005 0.000 2.091 28 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 28 R C 0.920 177.223 176.300 0.004 0.000 1.136 28 R CA 1.989 58.092 56.100 0.005 0.000 0.959 28 R CB -0.287 30.016 30.300 0.005 0.000 0.856 28 R HN 0.473 nan 8.270 nan 0.000 0.437 29 D N -1.313 119.089 120.400 0.004 0.000 2.240 29 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 29 D C 1.589 177.891 176.300 0.003 0.000 0.963 29 D CA 1.716 55.718 54.000 0.004 0.000 0.863 29 D CB 0.324 41.126 40.800 0.004 0.000 0.973 29 D HN 0.435 nan 8.370 nan 0.000 0.501 30 T N -3.358 111.198 114.554 0.003 0.000 2.959 30 T HA 0.395 4.745 4.350 -0.000 0.000 0.254 30 T C 1.083 175.784 174.700 0.003 0.000 1.003 30 T CA 0.260 62.362 62.100 0.003 0.000 0.950 30 T CB 1.070 69.940 68.868 0.003 0.000 1.090 30 T HN 0.064 nan 8.240 nan 0.000 0.503 31 G N 0.458 109.259 108.800 0.003 0.000 3.356 31 G HA2 0.642 4.602 3.960 -0.000 0.000 0.178 31 G HA3 0.642 4.602 3.960 -0.000 0.000 0.178 31 G C -1.472 173.430 174.900 0.003 0.000 1.130 31 G CA -0.760 44.342 45.100 0.003 0.000 0.800 31 G HN 0.379 nan 8.290 nan 0.000 0.669 32 K N 0.061 120.463 120.400 0.003 0.000 2.513 32 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 32 K C -1.291 175.311 176.600 0.003 0.000 0.939 32 K CA -0.633 55.656 56.287 0.003 0.000 0.793 32 K CB 1.969 34.470 32.500 0.003 0.000 1.241 32 K HN 0.589 nan 8.250 nan 0.000 0.431 33 I N -0.540 120.032 120.570 0.003 0.000 3.042 33 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 33 I C -1.048 175.071 176.117 0.003 0.000 1.117 33 I CA -1.111 60.191 61.300 0.003 0.000 1.003 33 I CB 2.159 40.161 38.000 0.004 0.000 1.228 33 I HN 0.356 nan 8.210 nan 0.000 0.443 34 R N 3.214 123.715 120.500 0.002 0.000 2.534 34 R HA 0.516 4.856 4.340 -0.000 0.000 0.301 34 R C -1.305 174.995 176.300 0.001 0.000 0.961 34 R CA -0.885 55.216 56.100 0.001 0.000 0.871 34 R CB 2.226 32.527 30.300 0.001 0.000 1.170 34 R HN 0.714 nan 8.270 nan 0.000 0.446 35 K N 0.836 121.236 120.400 0.001 0.000 2.378 35 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 35 K C -0.170 176.430 176.600 0.000 0.000 0.931 35 K CA -0.538 55.749 56.287 0.001 0.000 0.794 35 K CB 2.396 34.897 32.500 0.002 0.000 1.181 35 K HN 0.680 nan 8.250 nan 0.000 0.425 36 G N 1.326 110.125 108.800 -0.001 0.000 2.650 36 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 36 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 36 G C 0.224 175.123 174.900 -0.001 0.000 1.205 36 G CA -0.248 44.851 45.100 -0.001 0.000 0.781 36 G HN 0.498 nan 8.290 nan 0.000 0.648 37 T N 0.779 115.335 114.554 0.002 0.000 2.821 37 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 37 T C 2.256 176.978 174.700 0.037 0.000 1.046 37 T CA 1.845 63.953 62.100 0.014 0.000 1.139 37 T CB -0.207 68.677 68.868 0.027 0.000 0.871 37 T HN 0.588 nan 8.240 nan 0.000 0.454 38 N N 1.071 119.784 118.700 0.022 0.000 2.058 38 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 38 N C 1.851 177.370 175.510 0.014 0.000 1.037 38 N CA 1.405 54.465 53.050 0.016 0.000 0.848 38 N CB -0.123 38.364 38.487 -0.001 0.000 1.021 38 N HN 0.447 nan 8.380 nan 0.000 0.422 39 E N -1.019 119.186 120.200 0.008 0.000 2.070 39 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 39 E C 1.702 178.306 176.600 0.007 0.000 1.004 39 E CA 1.735 58.139 56.400 0.005 0.000 0.805 39 E CB -0.153 29.548 29.700 0.003 0.000 0.744 39 E HN 0.417 nan 8.360 nan 0.000 0.451 40 T N 0.212 114.769 114.554 0.005 0.000 2.708 40 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 40 T C 1.999 176.702 174.700 0.004 0.000 1.037 40 T CA 1.688 63.786 62.100 -0.003 0.000 1.146 40 T CB -0.425 68.433 68.868 -0.018 0.000 0.865 40 T HN 0.193 nan 8.240 nan 0.000 0.435 41 T N 2.259 116.832 114.554 0.030 0.000 2.708 41 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 41 T C 2.068 176.790 174.700 0.037 0.000 1.037 41 T CA 0.881 63.019 62.100 0.064 0.000 1.146 41 T CB -0.130 68.841 68.868 0.170 0.000 0.865 41 T HN 0.205 nan 8.240 nan 0.000 0.435 42 K N 1.817 122.231 120.400 0.024 0.000 2.057 42 K HA 0.146 4.465 4.320 -0.000 0.000 0.207 42 K C 2.557 179.163 176.600 0.010 0.000 1.049 42 K CA 1.300 57.594 56.287 0.013 0.000 0.931 42 K CB -1.118 31.386 32.500 0.007 0.000 0.714 42 K HN 0.387 nan 8.250 nan 0.000 0.440 43 A N 1.059 123.884 122.820 0.008 0.000 1.940 43 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 43 A C 2.528 180.117 177.584 0.007 0.000 1.176 43 A CA 1.828 53.868 52.037 0.006 0.000 0.631 43 A CB -0.702 18.300 19.000 0.004 0.000 0.814 43 A HN 0.064 nan 8.150 nan 0.000 0.446 44 V N 1.075 120.993 119.914 0.007 0.000 2.270 44 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 44 V C 2.596 178.697 176.094 0.011 0.000 1.043 44 V CA 2.261 64.565 62.300 0.007 0.000 1.014 44 V CB -0.979 30.842 31.823 -0.003 0.000 0.645 44 V HN 0.918 nan 8.190 nan 0.000 0.447 45 E N 0.696 120.905 120.200 0.014 0.000 2.204 45 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 45 E C 2.085 178.691 176.600 0.010 0.000 0.989 45 E CA 1.146 57.555 56.400 0.014 0.000 0.824 45 E CB -0.312 29.397 29.700 0.016 0.000 0.756 45 E HN 0.528 nan 8.360 nan 0.000 0.477 46 R N 0.161 120.666 120.500 0.009 0.000 2.299 46 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 46 R C 0.937 177.241 176.300 0.007 0.000 0.971 46 R CA 0.491 56.595 56.100 0.007 0.000 1.030 46 R CB 0.222 30.525 30.300 0.005 0.000 0.932 46 R HN 0.373 nan 8.270 nan 0.000 0.477 47 G N 1.396 110.201 108.800 0.009 0.000 2.225 47 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 47 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 47 G C 0.388 175.293 174.900 0.009 0.000 1.060 47 G CA 0.321 45.427 45.100 0.010 0.000 0.833 47 G HN 0.426 nan 8.290 nan 0.000 0.498 48 Q N -0.825 118.980 119.800 0.008 0.000 2.378 48 Q HA 0.493 4.833 4.340 -0.000 0.000 0.229 48 Q C 1.608 177.612 176.000 0.007 0.000 0.882 48 Q CA 0.476 56.283 55.803 0.007 0.000 0.936 48 Q CB 0.671 29.413 28.738 0.005 0.000 1.092 48 Q HN 0.874 nan 8.270 nan 0.000 0.535 49 A N 1.345 124.170 122.820 0.009 0.000 2.450 49 A HA 0.109 4.428 4.320 -0.000 0.000 0.255 49 A C 0.680 178.272 177.584 0.012 0.000 1.096 49 A CA -0.158 51.885 52.037 0.010 0.000 0.778 49 A CB 0.409 19.415 19.000 0.010 0.000 1.031 49 A HN -0.011 nan 8.150 nan 0.000 0.494 50 K N 0.849 121.256 120.400 0.011 0.000 2.166 50 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 50 K C -0.149 176.460 176.600 0.014 0.000 1.052 50 K CA 0.699 56.992 56.287 0.010 0.000 0.969 50 K CB -0.278 32.225 32.500 0.007 0.000 0.761 50 K HN 0.589 nan 8.250 nan 0.000 0.459 51 L N 0.052 121.284 121.223 0.016 0.000 2.513 51 L HA 0.336 4.676 4.340 -0.000 0.000 0.261 51 L C -1.667 175.216 176.870 0.023 0.000 0.945 51 L CA -0.677 54.175 54.840 0.021 0.000 0.848 51 L CB 2.381 44.448 42.059 0.013 0.000 1.334 51 L HN -0.274 nan 8.230 nan 0.000 0.407 52 V N 5.599 125.536 119.914 0.039 0.000 2.417 52 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 52 V C -0.405 175.696 176.094 0.012 0.000 1.024 52 V CA -0.343 61.969 62.300 0.020 0.000 0.861 52 V CB 1.574 33.404 31.823 0.012 0.000 0.985 52 V HN 0.561 nan 8.190 nan 0.000 0.436 53 I N 6.197 126.762 120.570 -0.009 0.000 2.378 53 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 53 I C -0.300 175.802 176.117 -0.025 0.000 0.992 53 I CA 0.006 61.298 61.300 -0.012 0.000 1.154 53 I CB 1.500 39.505 38.000 0.008 0.000 1.315 53 I HN 0.389 nan 8.210 nan 0.000 0.448 54 I N 5.236 125.787 120.570 -0.032 0.000 2.436 54 I HA 0.628 4.798 4.170 -0.000 0.000 0.289 54 I C 0.213 176.431 176.117 0.168 0.000 1.010 54 I CA -0.849 60.462 61.300 0.019 0.000 1.098 54 I CB 1.846 39.825 38.000 -0.035 0.000 1.266 54 I HN 0.651 nan 8.210 nan 0.000 0.434 55 A N 4.778 127.684 122.820 0.144 0.000 2.407 55 A HA 0.253 4.573 4.320 -0.000 0.000 0.248 55 A C 0.750 178.507 177.584 0.289 0.000 1.082 55 A CA -0.068 52.072 52.037 0.172 0.000 0.785 55 A CB 0.242 19.305 19.000 0.104 0.000 1.020 55 A HN 0.874 nan 8.150 nan 0.000 0.489 56 E N 0.100 120.423 120.200 0.204 0.000 2.474 56 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 56 E C -0.341 176.314 176.600 0.092 0.000 1.041 56 E CA 0.565 57.036 56.400 0.117 0.000 0.874 56 E CB 0.239 29.929 29.700 -0.016 0.000 0.914 56 E HN 0.805 nan 8.360 nan 0.000 0.498 57 D N 0.237 120.712 120.400 0.125 0.000 2.755 57 D HA 0.035 4.675 4.640 -0.000 0.000 0.257 57 D C -0.135 176.236 176.300 0.119 0.000 1.291 57 D CA -0.316 53.739 54.000 0.090 0.000 0.836 57 D CB -0.007 40.822 40.800 0.049 0.000 1.059 57 D HN -0.200 nan 8.370 nan 0.000 0.486 58 V N 1.059 121.097 119.914 0.207 0.000 2.455 58 V HA 0.321 4.441 4.120 -0.000 0.000 0.273 58 V C -0.223 175.953 176.094 0.138 0.000 1.045 58 V CA -0.260 62.120 62.300 0.133 0.000 0.976 58 V CB 1.003 32.848 31.823 0.037 0.000 0.993 58 V HN 0.218 nan 8.190 nan 0.000 0.475 59 D N 5.906 126.350 120.400 0.074 0.000 2.788 59 D HA 0.544 5.184 4.640 -0.000 0.000 0.247 59 D C -2.296 174.025 176.300 0.034 0.000 1.236 59 D CA -1.167 52.870 54.000 0.061 0.000 0.898 59 D CB 2.116 42.947 40.800 0.050 0.000 1.401 59 D HN 0.392 nan 8.370 nan 0.000 0.549 60 P HA 0.232 nan 4.420 nan 0.000 0.274 60 P C 0.303 177.631 177.300 0.047 0.000 1.231 60 P CA -0.253 62.870 63.100 0.040 0.000 0.790 60 P CB 1.134 32.849 31.700 0.025 0.000 0.951 61 E N 0.549 120.803 120.200 0.090 0.000 2.209 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 61 E C 1.298 177.895 176.600 -0.006 0.000 0.993 61 E CA 1.280 57.755 56.400 0.126 0.000 0.819 61 E CB -0.013 29.838 29.700 0.252 0.000 0.745 61 E HN 0.551 nan 8.360 nan 0.000 0.477 62 E N 0.464 120.673 120.200 0.015 0.000 2.267 62 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 62 E C 1.716 178.321 176.600 0.008 0.000 0.998 62 E CA 0.562 56.969 56.400 0.011 0.000 0.830 62 E CB -0.106 29.601 29.700 0.011 0.000 0.751 62 E HN 0.248 nan 8.360 nan 0.000 0.491 63 I N -0.359 120.197 120.570 -0.024 0.000 2.264 63 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 63 I C 1.880 178.000 176.117 0.006 0.000 1.111 63 I CA 1.127 62.419 61.300 -0.013 0.000 1.382 63 I CB 0.021 38.001 38.000 -0.033 0.000 1.060 63 I HN 0.120 nan 8.210 nan 0.000 0.418 64 V N -3.673 116.135 119.914 -0.178 0.000 3.432 64 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 64 V C 1.920 177.755 176.094 -0.432 0.000 1.464 64 V CA 0.300 62.386 62.300 -0.356 0.000 1.046 64 V CB -0.409 31.111 31.823 -0.505 0.000 0.887 64 V HN 0.152 nan 8.190 nan 0.000 0.441 65 A N 1.878 124.562 122.820 -0.226 0.000 2.019 65 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 65 A C 2.125 179.670 177.584 -0.064 0.000 1.164 65 A CA 1.988 53.963 52.037 -0.103 0.000 0.644 65 A CB -0.960 18.052 19.000 0.019 0.000 0.805 65 A HN 0.941 nan 8.150 nan 0.000 0.449 66 H N -0.987 118.024 119.070 -0.099 0.000 2.529 66 H HA 0.132 4.688 4.556 -0.000 0.000 0.277 66 H C 1.752 177.015 175.328 -0.109 0.000 0.999 66 H CA 0.964 56.964 56.048 -0.080 0.000 1.256 66 H CB -0.624 29.098 29.762 -0.067 0.000 1.402 66 H HN 0.436 nan 8.280 nan 0.000 0.566 67 L N 0.759 121.542 121.223 -0.733 0.000 2.027 67 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 67 L C -0.279 176.305 176.870 -0.477 0.000 1.074 67 L CA 1.053 55.532 54.840 -0.602 0.000 0.745 67 L CB -1.233 40.465 42.059 -0.602 0.000 0.898 67 L HN 0.289 nan 8.230 nan 0.000 0.433 68 P HA -0.122 nan 4.420 nan 0.000 0.214 68 P C -1.415 175.710 177.300 -0.291 0.000 1.163 68 P CA 1.609 64.284 63.100 -0.708 0.000 0.883 68 P CB -1.095 30.372 31.700 -0.389 0.000 0.788 69 P HA -0.100 nan 4.420 nan 0.000 0.218 69 P C 1.776 179.062 177.300 -0.023 0.000 1.149 69 P CA 1.012 64.097 63.100 -0.025 0.000 0.817 69 P CB -0.400 31.303 31.700 0.004 0.000 0.785 70 L N -0.986 120.203 121.223 -0.057 0.000 2.027 70 L HA -0.169 4.170 4.340 -0.000 0.000 0.206 70 L C 2.019 178.876 176.870 -0.023 0.000 1.074 70 L CA 1.828 56.654 54.840 -0.024 0.000 0.745 70 L CB -0.750 41.302 42.059 -0.013 0.000 0.898 70 L HN 0.062 nan 8.230 nan 0.000 0.433 71 C N 0.132 119.391 119.300 -0.068 0.000 2.429 71 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 71 C C 2.504 177.550 174.990 0.093 0.000 1.262 71 C CA 0.727 59.750 59.018 0.009 0.000 1.733 71 C CB -0.825 26.919 27.740 0.005 0.000 2.010 71 C HN 0.538 nan 8.230 nan 0.000 0.483 72 E N 0.469 120.735 120.200 0.110 0.000 2.110 72 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 72 E C 2.090 178.736 176.600 0.077 0.000 0.988 72 E CA 1.257 57.738 56.400 0.135 0.000 0.804 72 E CB -0.222 29.570 29.700 0.154 0.000 0.745 72 E HN 0.700 nan 8.360 nan 0.000 0.458 73 E N 0.869 121.100 120.200 0.052 0.000 2.077 73 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 73 E C 1.411 178.032 176.600 0.034 0.000 0.989 73 E CA 0.959 57.382 56.400 0.038 0.000 0.800 73 E CB 0.283 30.000 29.700 0.029 0.000 0.746 73 E HN -0.080 nan 8.360 nan 0.000 0.452 74 K N 0.498 120.919 120.400 0.035 0.000 2.444 74 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 74 K C -0.174 176.447 176.600 0.035 0.000 1.024 74 K CA 0.293 56.597 56.287 0.030 0.000 1.077 74 K CB 0.498 33.013 32.500 0.024 0.000 0.833 74 K HN 0.168 nan 8.250 nan 0.000 0.517 75 E N 0.239 120.467 120.200 0.047 0.000 2.513 75 E HA -0.218 4.132 4.350 -0.000 0.000 0.257 75 E C -0.503 176.126 176.600 0.048 0.000 1.098 75 E CA 0.556 56.983 56.400 0.045 0.000 0.752 75 E CB -2.001 27.716 29.700 0.028 0.000 1.324 75 E HN 0.350 nan 8.360 nan 0.000 0.403 76 I N 1.822 122.434 120.570 0.070 0.000 2.339 76 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 76 I C -1.848 174.341 176.117 0.120 0.000 0.994 76 I CA -2.128 59.215 61.300 0.072 0.000 1.191 76 I CB 1.360 39.395 38.000 0.058 0.000 1.343 76 I HN -0.220 nan 8.210 nan 0.000 0.458 77 P HA 0.074 nan 4.420 nan 0.000 0.268 77 P C -1.540 175.824 177.300 0.107 0.000 1.205 77 P CA 0.254 63.373 63.100 0.032 0.000 0.771 77 P CB 0.300 31.986 31.700 -0.023 0.000 0.858 78 Y N 1.119 121.423 120.300 0.007 0.000 2.545 78 Y HA 0.827 5.377 4.550 -0.000 0.000 0.348 78 Y C -1.145 174.740 175.900 -0.024 0.000 1.002 78 Y CA -1.659 56.408 58.100 -0.056 0.000 1.039 78 Y CB 1.374 39.754 38.460 -0.135 0.000 1.271 78 Y HN 0.273 nan 8.280 nan 0.000 0.467 79 I N 1.640 122.191 120.570 -0.030 0.000 2.894 79 I HA 0.546 4.715 4.170 -0.000 0.000 0.302 79 I C -2.015 173.982 176.117 -0.200 0.000 1.188 79 I CA -1.344 59.927 61.300 -0.048 0.000 1.014 79 I CB 2.003 40.033 38.000 0.049 0.000 1.242 79 I HN 0.682 nan 8.210 nan 0.000 0.430 80 Y N 5.520 125.865 120.300 0.075 0.000 2.360 80 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 80 Y C -0.058 175.866 175.900 0.039 0.000 1.039 80 Y CA -0.739 57.379 58.100 0.031 0.000 1.109 80 Y CB 1.722 40.142 38.460 -0.066 0.000 1.201 80 Y HN 0.406 nan 8.280 nan 0.000 0.458 81 V N 0.712 120.741 119.914 0.192 0.000 2.769 81 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 81 V C -2.337 173.821 176.094 0.106 0.000 1.061 81 V CA -2.544 59.829 62.300 0.121 0.000 0.931 81 V CB 2.109 33.981 31.823 0.082 0.000 1.010 81 V HN 0.556 nan 8.190 nan 0.000 0.433 82 P HA 0.002 nan 4.420 nan 0.000 0.221 82 P C 0.585 177.914 177.300 0.047 0.000 1.150 82 P CA 1.053 64.181 63.100 0.047 0.000 0.800 82 P CB 0.478 32.196 31.700 0.030 0.000 0.787 83 S N -0.510 115.220 115.700 0.050 0.000 2.594 83 S HA 0.322 4.792 4.470 -0.000 0.000 0.296 83 S C 1.064 175.691 174.600 0.045 0.000 1.124 83 S CA -0.776 57.450 58.200 0.043 0.000 1.011 83 S CB 1.258 64.476 63.200 0.030 0.000 1.016 83 S HN -0.003 nan 8.310 nan 0.000 0.485 84 K N 3.684 124.111 120.400 0.045 0.000 2.155 84 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 84 K C 1.712 178.328 176.600 0.027 0.000 1.052 84 K CA 0.947 57.257 56.287 0.039 0.000 0.948 84 K CB -0.229 32.294 32.500 0.038 0.000 0.728 84 K HN 0.405 nan 8.250 nan 0.000 0.448 85 K N 1.825 122.239 120.400 0.024 0.000 2.057 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 85 K C 2.046 178.657 176.600 0.018 0.000 1.049 85 K CA 1.730 58.028 56.287 0.019 0.000 0.931 85 K CB -0.096 32.414 32.500 0.017 0.000 0.714 85 K HN 0.360 nan 8.250 nan 0.000 0.440 86 E N -0.456 119.756 120.200 0.021 0.000 2.110 86 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 86 E C 1.801 178.414 176.600 0.022 0.000 0.988 86 E CA 1.001 57.414 56.400 0.021 0.000 0.804 86 E CB -0.074 29.640 29.700 0.023 0.000 0.745 86 E HN 0.234 nan 8.360 nan 0.000 0.458 87 L N 0.139 121.377 121.223 0.025 0.000 2.056 87 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 87 L C 2.127 179.008 176.870 0.017 0.000 1.078 87 L CA 2.191 57.046 54.840 0.024 0.000 0.749 87 L CB -0.865 41.212 42.059 0.029 0.000 0.901 87 L HN 0.155 nan 8.230 nan 0.000 0.433 88 G N -0.920 107.889 108.800 0.016 0.000 2.421 88 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 88 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 88 G C 1.617 176.524 174.900 0.011 0.000 1.171 88 G CA 0.883 45.991 45.100 0.012 0.000 0.775 88 G HN 0.625 nan 8.290 nan 0.000 0.543 89 A N 1.270 124.097 122.820 0.012 0.000 1.883 89 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 89 A C 2.836 180.426 177.584 0.010 0.000 1.186 89 A CA 2.458 54.501 52.037 0.011 0.000 0.624 89 A CB -0.895 18.112 19.000 0.011 0.000 0.822 89 A HN 0.882 nan 8.150 nan 0.000 0.444 90 A N -0.390 122.437 122.820 0.012 0.000 1.972 90 A HA 0.181 4.500 4.320 -0.000 0.000 0.219 90 A C 2.323 179.913 177.584 0.010 0.000 1.169 90 A CA 1.915 53.959 52.037 0.012 0.000 0.635 90 A CB -0.789 18.220 19.000 0.015 0.000 0.810 90 A HN 1.135 nan 8.150 nan 0.000 0.446 91 A N -1.915 120.911 122.820 0.010 0.000 2.206 91 A HA 0.398 4.718 4.320 -0.000 0.000 0.211 91 A C 1.777 179.365 177.584 0.006 0.000 1.158 91 A CA 1.245 53.287 52.037 0.008 0.000 0.761 91 A CB -0.870 18.134 19.000 0.007 0.000 0.801 91 A HN 1.906 nan 8.150 nan 0.000 0.473 92 G N -0.569 108.235 108.800 0.007 0.000 2.132 92 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 92 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 92 G C 0.152 175.055 174.900 0.005 0.000 0.989 92 G CA 0.283 45.386 45.100 0.006 0.000 0.676 92 G HN 1.283 nan 8.290 nan 0.000 0.522 93 I N -3.685 116.889 120.570 0.006 0.000 2.863 93 I HA 0.878 5.048 4.170 -0.000 0.000 0.311 93 I C 1.019 177.140 176.117 0.006 0.000 1.026 93 I CA -1.153 60.150 61.300 0.005 0.000 1.077 93 I CB 1.674 39.677 38.000 0.005 0.000 1.262 93 I HN -0.106 nan 8.210 nan 0.000 0.461 94 E N 1.520 121.724 120.200 0.005 0.000 2.371 94 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 94 E C 0.316 176.920 176.600 0.006 0.000 1.012 94 E CA 0.393 56.796 56.400 0.005 0.000 0.860 94 E CB 0.257 29.960 29.700 0.004 0.000 0.811 94 E HN 0.580 nan 8.360 nan 0.000 0.502 95 V N -2.940 116.977 119.914 0.006 0.000 3.234 95 V HA 0.817 4.937 4.120 -0.000 0.000 0.317 95 V C 0.325 176.424 176.094 0.008 0.000 1.147 95 V CA -0.919 61.385 62.300 0.007 0.000 1.037 95 V CB 1.137 32.963 31.823 0.006 0.000 1.148 95 V HN -0.015 nan 8.190 nan 0.000 0.455 96 A N 0.284 123.110 122.820 0.009 0.000 2.366 96 A HA 0.799 5.119 4.320 -0.000 0.000 0.249 96 A C 0.314 177.904 177.584 0.010 0.000 1.084 96 A CA 0.100 52.144 52.037 0.012 0.000 0.794 96 A CB 0.135 19.143 19.000 0.014 0.000 1.034 96 A HN 2.304 nan 8.150 nan 0.000 0.491 97 A N 0.359 123.186 122.820 0.012 0.000 2.335 97 A HA 0.639 4.958 4.320 -0.000 0.000 0.304 97 A C 0.772 178.362 177.584 0.010 0.000 1.118 97 A CA 0.082 52.124 52.037 0.008 0.000 0.757 97 A CB 0.939 19.943 19.000 0.007 0.000 1.188 97 A HN 1.936 nan 8.150 nan 0.000 0.460 98 A N 1.903 124.724 122.820 0.001 0.000 1.969 98 A HA 0.352 4.672 4.320 -0.000 0.000 0.218 98 A C 1.215 178.788 177.584 -0.017 0.000 1.169 98 A CA 1.763 53.797 52.037 -0.007 0.000 0.635 98 A CB -0.347 18.637 19.000 -0.027 0.000 0.810 98 A HN 1.938 nan 8.150 nan 0.000 0.445 99 S N -2.908 112.778 115.700 -0.022 0.000 2.570 99 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 99 S C -1.147 173.443 174.600 -0.018 0.000 1.149 99 S CA -0.611 57.571 58.200 -0.030 0.000 0.837 99 S CB 1.740 64.897 63.200 -0.071 0.000 1.124 99 S HN 0.463 nan 8.310 nan 0.000 0.465 100 V N 0.485 120.390 119.914 -0.016 0.000 2.841 100 V HA 0.890 5.009 4.120 -0.000 0.000 0.310 100 V C -0.408 175.680 176.094 -0.009 0.000 1.090 100 V CA -0.417 61.878 62.300 -0.007 0.000 0.930 100 V CB 1.961 33.785 31.823 0.001 0.000 1.014 100 V HN 1.414 nan 8.190 nan 0.000 0.425 101 A N 4.708 127.525 122.820 -0.005 0.000 2.331 101 A HA 0.859 5.179 4.320 -0.000 0.000 0.320 101 A C -0.771 176.814 177.584 0.002 0.000 1.138 101 A CA -0.513 51.523 52.037 -0.002 0.000 0.790 101 A CB 0.733 19.731 19.000 -0.003 0.000 1.206 101 A HN 0.759 nan 8.150 nan 0.000 0.470 102 I N 4.226 124.799 120.570 0.005 0.000 2.312 102 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 102 I C 0.435 176.555 176.117 0.005 0.000 1.031 102 I CA -0.399 60.905 61.300 0.005 0.000 1.293 102 I CB 0.861 38.864 38.000 0.006 0.000 1.403 102 I HN 0.603 nan 8.210 nan 0.000 0.484 103 I N 3.853 124.426 120.570 0.005 0.000 2.556 103 I HA 0.119 4.289 4.170 -0.000 0.000 0.251 103 I C 0.762 176.881 176.117 0.004 0.000 1.105 103 I CA 1.080 62.383 61.300 0.004 0.000 1.436 103 I CB -0.397 37.605 38.000 0.004 0.000 1.139 103 I HN 0.484 nan 8.210 nan 0.000 0.438 104 E N 2.158 122.360 120.200 0.004 0.000 2.216 104 E HA 0.254 4.604 4.350 -0.000 0.000 0.260 104 E C -1.841 174.761 176.600 0.003 0.000 0.880 104 E CA -1.807 54.595 56.400 0.003 0.000 0.765 104 E CB 2.400 32.102 29.700 0.003 0.000 1.174 104 E HN 0.036 nan 8.360 nan 0.000 0.417 105 P HA -0.122 nan 4.420 nan 0.000 0.221 105 P C 0.964 178.266 177.300 0.003 0.000 1.150 105 P CA 1.372 64.474 63.100 0.003 0.000 0.800 105 P CB 0.640 32.341 31.700 0.003 0.000 0.787 106 G N 1.577 110.378 108.800 0.002 0.000 2.596 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.304 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.304 106 G C 0.983 175.884 174.900 0.002 0.000 1.189 106 G CA 0.589 45.690 45.100 0.002 0.000 0.986 106 G HN 0.183 nan 8.290 nan 0.000 0.548 107 K N 1.514 121.915 120.400 0.002 0.000 2.525 107 K HA 0.354 4.674 4.320 -0.000 0.000 0.192 107 K C 2.198 178.799 176.600 0.002 0.000 1.029 107 K CA 1.176 57.464 56.287 0.002 0.000 1.029 107 K CB -0.150 32.351 32.500 0.002 0.000 0.814 107 K HN 0.797 nan 8.250 nan 0.000 0.503 108 A N 1.067 123.888 122.820 0.003 0.000 2.337 108 A HA 0.038 4.358 4.320 -0.000 0.000 0.227 108 A C 1.972 179.557 177.584 0.002 0.000 1.259 108 A CA -0.084 51.955 52.037 0.003 0.000 0.870 108 A CB -0.327 18.675 19.000 0.004 0.000 0.927 108 A HN 0.177 nan 8.150 nan 0.000 0.497 109 R N 0.594 121.094 120.500 0.001 0.000 2.094 109 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 109 R C 0.879 177.179 176.300 -0.001 0.000 1.137 109 R CA 2.306 58.406 56.100 0.000 0.000 0.943 109 R CB -0.254 30.046 30.300 -0.000 0.000 0.850 109 R HN 0.451 nan 8.270 nan 0.000 0.433 110 D N 0.406 120.805 120.400 -0.001 0.000 2.183 110 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 110 D C 1.886 178.185 176.300 -0.003 0.000 0.969 110 D CA 0.593 54.591 54.000 -0.002 0.000 0.842 110 D CB -0.140 40.659 40.800 -0.002 0.000 0.957 110 D HN 0.190 nan 8.370 nan 0.000 0.484 111 L N 0.794 122.017 121.223 -0.001 0.000 2.056 111 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 111 L C 2.244 179.114 176.870 -0.001 0.000 1.078 111 L CA 1.217 56.057 54.840 0.000 0.000 0.749 111 L CB -0.411 41.650 42.059 0.003 0.000 0.901 111 L HN -0.157 nan 8.230 nan 0.000 0.433 112 V N -0.484 119.429 119.914 -0.000 0.000 2.427 112 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 112 V C 2.445 178.535 176.094 -0.006 0.000 1.051 112 V CA 1.806 64.105 62.300 -0.001 0.000 1.048 112 V CB -0.619 31.204 31.823 0.000 0.000 0.666 112 V HN 0.485 nan 8.190 nan 0.000 0.456 113 E N -0.149 120.047 120.200 -0.007 0.000 2.077 113 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 113 E C 2.291 178.882 176.600 -0.015 0.000 0.989 113 E CA 1.418 57.812 56.400 -0.011 0.000 0.800 113 E CB -0.102 29.593 29.700 -0.009 0.000 0.746 113 E HN 0.691 nan 8.360 nan 0.000 0.452 114 E N 0.807 121.000 120.200 -0.012 0.000 2.047 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 114 E C 2.102 178.691 176.600 -0.019 0.000 0.987 114 E CA 0.857 57.249 56.400 -0.014 0.000 0.799 114 E CB -0.018 29.677 29.700 -0.009 0.000 0.752 114 E HN 0.211 nan 8.360 nan 0.000 0.449 115 I N 1.130 121.692 120.570 -0.014 0.000 2.179 115 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 115 I C 2.621 178.717 176.117 -0.034 0.000 1.088 115 I CA 1.156 62.447 61.300 -0.015 0.000 1.357 115 I CB -0.348 37.650 38.000 -0.003 0.000 1.051 115 I HN 0.174 nan 8.210 nan 0.000 0.409 116 A N 0.371 123.171 122.820 -0.034 0.000 1.940 116 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 116 A C 2.377 179.922 177.584 -0.064 0.000 1.176 116 A CA 1.680 53.688 52.037 -0.048 0.000 0.631 116 A CB -0.573 18.408 19.000 -0.032 0.000 0.814 116 A HN 0.360 nan 8.150 nan 0.000 0.446 117 M N -0.970 118.600 119.600 -0.051 0.000 2.132 117 M HA -0.139 4.340 4.480 -0.000 0.000 0.263 117 M C 2.083 178.338 176.300 -0.074 0.000 1.065 117 M CA 1.631 56.897 55.300 -0.055 0.000 1.122 117 M CB -0.271 32.305 32.600 -0.039 0.000 1.365 117 M HN 0.337 nan 8.290 nan 0.000 0.411 118 K N -0.115 120.242 120.400 -0.071 0.000 2.167 118 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 118 K C 1.835 178.350 176.600 -0.143 0.000 1.052 118 K CA 1.326 57.564 56.287 -0.081 0.000 0.956 118 K CB -0.167 32.305 32.500 -0.048 0.000 0.735 118 K HN 0.352 nan 8.250 nan 0.000 0.451 119 V N -0.659 119.152 119.914 -0.172 0.000 2.548 119 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 119 V C 2.135 177.994 176.094 -0.390 0.000 1.055 119 V CA 1.330 63.432 62.300 -0.330 0.000 1.065 119 V CB -0.469 31.189 31.823 -0.275 0.000 0.681 119 V HN 0.140 nan 8.190 nan 0.000 0.462 120 K N 1.366 121.624 120.400 -0.237 0.000 2.057 120 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 120 K C 2.290 178.778 176.600 -0.186 0.000 1.049 120 K CA 2.137 58.310 56.287 -0.191 0.000 0.931 120 K CB -0.156 32.274 32.500 -0.117 0.000 0.714 120 K HN 0.878 nan 8.250 nan 0.000 0.440 121 E N 0.206 120.305 120.200 -0.168 0.000 2.285 121 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 121 E C 1.984 178.477 176.600 -0.177 0.000 0.997 121 E CA 0.538 56.855 56.400 -0.138 0.000 0.845 121 E CB -0.188 29.454 29.700 -0.096 0.000 0.782 121 E HN 0.274 nan 8.360 nan 0.000 0.491 122 L N 0.180 121.232 121.223 -0.286 0.000 2.156 122 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 122 L C 2.600 179.207 176.870 -0.438 0.000 1.095 122 L CA 0.585 55.197 54.840 -0.380 0.000 0.770 122 L CB -0.245 41.456 42.059 -0.597 0.000 0.914 122 L HN 0.221 nan 8.230 nan 0.000 0.439 123 M N 0.433 119.747 119.600 -0.478 0.000 2.159 123 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 123 M C 1.144 177.376 176.300 -0.114 0.000 1.063 123 M CA 1.394 56.517 55.300 -0.294 0.000 1.110 123 M CB -0.716 31.738 32.600 -0.244 0.000 1.374 123 M HN 0.280 nan 8.290 nan 0.000 0.411 124 K N 0.000 120.334 120.400 -0.110 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 124 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543