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 3lwr_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPSYVKFEVP KELAEKALQA VEIARDTGKI RKGTNETTKA VERGQAKLVI DATA SEQUENCE IAEDVDPEEI VAHLPPLCEE KEIPYIYVPS KKELGAAAGI EVAAASVAII DATA SEQUENCE EPGKARDLVE EIAMKVKELM 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 0.000 176.469 176.600 -0.219 0.000 0.988 4 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 4 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 5 P HA -0.021 nan 4.420 nan 0.000 0.267 5 P C 0.697 177.755 177.300 -0.402 0.000 1.195 5 P CA 0.050 62.940 63.100 -0.351 0.000 0.773 5 P CB 0.692 32.051 31.700 -0.569 0.000 0.837 6 S N 0.928 116.499 115.700 -0.216 0.000 2.453 6 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 6 S C 1.679 176.215 174.600 -0.107 0.000 1.005 6 S CA 0.790 58.913 58.200 -0.128 0.000 0.949 6 S CB -1.137 62.047 63.200 -0.027 0.000 0.774 6 S HN 0.616 nan 8.310 nan 0.000 0.510 7 Y N 1.392 121.664 120.300 -0.047 0.000 2.578 7 Y HA 0.500 5.049 4.550 -0.000 0.000 0.297 7 Y C 0.296 176.170 175.900 -0.043 0.000 1.176 7 Y CA -0.726 57.359 58.100 -0.025 0.000 1.315 7 Y CB -0.785 37.668 38.460 -0.012 0.000 1.031 7 Y HN 0.068 nan 8.280 nan 0.000 0.524 8 V N 2.765 122.319 119.914 -0.601 0.000 2.338 8 V HA 0.099 4.219 4.120 -0.000 0.000 0.255 8 V C 0.778 176.545 176.094 -0.546 0.000 1.082 8 V CA -0.269 61.512 62.300 -0.864 0.000 0.951 8 V CB 0.639 31.868 31.823 -0.989 0.000 1.102 8 V HN 0.192 nan 8.190 nan 0.000 0.489 9 K N 3.853 124.057 120.400 -0.325 0.000 2.418 9 K HA 0.202 4.522 4.320 -0.000 0.000 0.195 9 K C -0.056 176.577 176.600 0.054 0.000 1.035 9 K CA 0.577 56.852 56.287 -0.020 0.000 1.003 9 K CB 0.110 32.776 32.500 0.276 0.000 0.793 9 K HN 0.730 nan 8.250 nan 0.000 0.494 10 F N -3.005 116.922 119.950 -0.039 0.000 2.741 10 F HA 0.446 4.973 4.527 -0.000 0.000 0.311 10 F C -1.272 174.482 175.800 -0.078 0.000 1.149 10 F CA -1.502 56.483 58.000 -0.024 0.000 0.930 10 F CB 0.810 39.840 39.000 0.050 0.000 1.312 10 F HN -0.404 nan 8.300 nan 0.000 0.450 11 E N 1.803 122.157 120.200 0.257 0.000 2.223 11 E HA 0.430 4.780 4.350 -0.000 0.000 0.282 11 E C -0.909 175.839 176.600 0.246 0.000 1.046 11 E CA -0.333 56.151 56.400 0.140 0.000 0.857 11 E CB 1.864 31.607 29.700 0.071 0.000 1.055 11 E HN 0.527 nan 8.360 nan 0.000 0.409 12 V N 6.314 126.345 119.914 0.194 0.000 2.347 12 V HA 0.232 4.351 4.120 -0.000 0.000 0.280 12 V C -1.986 174.172 176.094 0.108 0.000 1.021 12 V CA -1.838 60.587 62.300 0.207 0.000 0.847 12 V CB 1.330 33.315 31.823 0.270 0.000 0.990 12 V HN 0.507 nan 8.190 nan 0.000 0.444 13 P HA 0.182 nan 4.420 nan 0.000 0.267 13 P C 0.808 178.136 177.300 0.047 0.000 1.200 13 P CA -0.247 62.883 63.100 0.049 0.000 0.772 13 P CB 0.676 32.398 31.700 0.037 0.000 0.855 14 K N 1.213 121.633 120.400 0.033 0.000 2.074 14 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 14 K C 1.650 178.268 176.600 0.031 0.000 1.048 14 K CA 1.751 58.056 56.287 0.030 0.000 0.926 14 K CB -0.145 32.368 32.500 0.021 0.000 0.713 14 K HN 0.451 nan 8.250 nan 0.000 0.444 15 E N 0.881 121.096 120.200 0.026 0.000 2.038 15 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 15 E C 1.827 178.444 176.600 0.029 0.000 1.000 15 E CA 0.953 57.367 56.400 0.023 0.000 0.803 15 E CB -0.227 29.483 29.700 0.017 0.000 0.750 15 E HN 0.086 nan 8.360 nan 0.000 0.448 16 L N 0.364 121.609 121.223 0.036 0.000 2.046 16 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 16 L C 2.029 178.932 176.870 0.054 0.000 1.077 16 L CA 2.098 56.963 54.840 0.043 0.000 0.747 16 L CB -0.963 41.128 42.059 0.053 0.000 0.896 16 L HN 0.137 nan 8.230 nan 0.000 0.432 17 A N -1.035 121.824 122.820 0.064 0.000 1.902 17 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 17 A C 2.158 179.772 177.584 0.050 0.000 1.181 17 A CA 1.634 53.712 52.037 0.069 0.000 0.623 17 A CB -0.545 18.498 19.000 0.072 0.000 0.818 17 A HN 0.502 nan 8.150 nan 0.000 0.443 18 E N 0.155 120.378 120.200 0.039 0.000 2.153 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 18 E C 1.944 178.560 176.600 0.026 0.000 0.988 18 E CA 1.066 57.484 56.400 0.029 0.000 0.811 18 E CB -0.240 29.474 29.700 0.024 0.000 0.746 18 E HN 0.642 nan 8.360 nan 0.000 0.466 19 K N 0.397 120.813 120.400 0.027 0.000 2.057 19 K HA -0.056 4.263 4.320 -0.000 0.000 0.206 19 K C 2.185 178.799 176.600 0.023 0.000 1.050 19 K CA 0.976 57.276 56.287 0.022 0.000 0.935 19 K CB -0.123 32.389 32.500 0.019 0.000 0.715 19 K HN 0.020 nan 8.250 nan 0.000 0.439 20 A N 1.767 124.606 122.820 0.031 0.000 1.892 20 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 20 A C 2.150 179.750 177.584 0.027 0.000 1.188 20 A CA 1.463 53.519 52.037 0.032 0.000 0.631 20 A CB -0.789 18.238 19.000 0.045 0.000 0.822 20 A HN 0.180 nan 8.150 nan 0.000 0.447 21 L N -0.757 120.483 121.223 0.028 0.000 2.083 21 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 21 L C 2.941 179.822 176.870 0.018 0.000 1.083 21 L CA 1.211 56.065 54.840 0.023 0.000 0.752 21 L CB -0.592 41.482 42.059 0.025 0.000 0.899 21 L HN 0.415 nan 8.230 nan 0.000 0.433 22 Q N -0.002 119.808 119.800 0.017 0.000 2.020 22 Q HA -0.188 4.151 4.340 -0.000 0.000 0.202 22 Q C 2.482 178.489 176.000 0.012 0.000 0.982 22 Q CA 1.843 57.654 55.803 0.013 0.000 0.838 22 Q CB -0.651 28.095 28.738 0.013 0.000 0.899 22 Q HN 0.526 nan 8.270 nan 0.000 0.423 23 A N 0.771 123.599 122.820 0.013 0.000 1.873 23 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 23 A C 2.513 180.103 177.584 0.010 0.000 1.193 23 A CA 2.067 54.110 52.037 0.011 0.000 0.629 23 A CB -0.966 18.041 19.000 0.011 0.000 0.826 23 A HN 0.217 nan 8.150 nan 0.000 0.447 24 V N -0.335 119.586 119.914 0.012 0.000 2.332 24 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 24 V C 2.495 178.594 176.094 0.009 0.000 1.055 24 V CA 2.466 64.773 62.300 0.010 0.000 1.038 24 V CB -0.772 31.059 31.823 0.012 0.000 0.651 24 V HN 0.709 nan 8.190 nan 0.000 0.450 25 E N -0.272 119.934 120.200 0.010 0.000 2.077 25 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 25 E C 2.151 178.755 176.600 0.007 0.000 0.989 25 E CA 1.450 57.855 56.400 0.009 0.000 0.800 25 E CB -0.114 29.591 29.700 0.009 0.000 0.746 25 E HN 0.593 nan 8.360 nan 0.000 0.452 26 I N 0.380 120.954 120.570 0.007 0.000 2.233 26 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 26 I C 2.446 178.566 176.117 0.005 0.000 1.093 26 I CA 0.831 62.134 61.300 0.006 0.000 1.380 26 I CB -0.292 37.712 38.000 0.006 0.000 1.067 26 I HN 0.120 nan 8.210 nan 0.000 0.413 27 A N 0.798 123.622 122.820 0.006 0.000 2.024 27 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 27 A C 2.447 180.034 177.584 0.005 0.000 1.164 27 A CA 1.546 53.586 52.037 0.005 0.000 0.643 27 A CB -0.680 18.324 19.000 0.006 0.000 0.806 27 A HN 0.375 nan 8.150 nan 0.000 0.451 28 R N 0.249 120.752 120.500 0.005 0.000 2.066 28 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 28 R C 1.169 177.471 176.300 0.004 0.000 1.131 28 R CA 2.033 58.136 56.100 0.005 0.000 0.955 28 R CB -0.270 30.033 30.300 0.005 0.000 0.851 28 R HN 0.628 nan 8.270 nan 0.000 0.432 29 D N -1.597 118.805 120.400 0.004 0.000 2.367 29 D HA -0.071 4.569 4.640 -0.000 0.000 0.207 29 D C 1.349 177.651 176.300 0.003 0.000 1.034 29 D CA 0.884 54.886 54.000 0.004 0.000 0.861 29 D CB 0.327 41.129 40.800 0.004 0.000 0.943 29 D HN 0.327 nan 8.370 nan 0.000 0.515 30 T N -3.809 110.747 114.554 0.003 0.000 3.010 30 T HA 0.512 4.862 4.350 -0.000 0.000 0.257 30 T C 0.929 175.631 174.700 0.003 0.000 1.020 30 T CA 0.233 62.335 62.100 0.003 0.000 0.938 30 T CB 0.607 69.477 68.868 0.003 0.000 1.049 30 T HN 0.179 nan 8.240 nan 0.000 0.522 31 G N 0.323 109.125 108.800 0.003 0.000 3.100 31 G HA2 0.572 4.532 3.960 -0.000 0.000 0.174 31 G HA3 0.572 4.532 3.960 -0.000 0.000 0.174 31 G C -1.787 173.115 174.900 0.003 0.000 1.136 31 G CA -0.792 44.309 45.100 0.003 0.000 0.881 31 G HN 0.340 nan 8.290 nan 0.000 0.616 32 K N 0.470 120.872 120.400 0.003 0.000 2.541 32 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 32 K C -1.015 175.587 176.600 0.004 0.000 0.950 32 K CA -0.629 55.660 56.287 0.003 0.000 0.805 32 K CB 1.562 34.064 32.500 0.003 0.000 1.166 32 K HN 0.615 nan 8.250 nan 0.000 0.430 33 I N 0.080 120.652 120.570 0.003 0.000 3.002 33 I HA 0.634 4.804 4.170 -0.000 0.000 0.310 33 I C -1.120 174.999 176.117 0.003 0.000 1.087 33 I CA -1.245 60.057 61.300 0.003 0.000 1.017 33 I CB 2.200 40.203 38.000 0.004 0.000 1.226 33 I HN 0.469 nan 8.210 nan 0.000 0.443 34 R N 2.665 123.166 120.500 0.002 0.000 2.670 34 R HA 0.629 4.969 4.340 -0.000 0.000 0.289 34 R C -1.487 174.813 176.300 0.000 0.000 0.965 34 R CA -1.061 55.040 56.100 0.001 0.000 0.899 34 R CB 2.427 32.728 30.300 0.001 0.000 1.173 34 R HN 0.683 nan 8.270 nan 0.000 0.456 35 K N 0.338 120.738 120.400 0.000 0.000 2.422 35 K HA 0.767 5.087 4.320 -0.000 0.000 0.251 35 K C -0.377 176.222 176.600 -0.001 0.000 0.933 35 K CA -0.946 55.341 56.287 -0.001 0.000 0.798 35 K CB 2.248 34.749 32.500 0.001 0.000 1.238 35 K HN 0.759 nan 8.250 nan 0.000 0.428 36 G N 0.807 109.604 108.800 -0.003 0.000 2.712 36 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 36 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 36 G C 0.213 175.111 174.900 -0.004 0.000 1.181 36 G CA -0.328 44.770 45.100 -0.004 0.000 0.762 36 G HN 0.532 nan 8.290 nan 0.000 0.641 37 T N 0.934 115.487 114.554 -0.002 0.000 2.951 37 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 37 T C 2.147 176.866 174.700 0.031 0.000 1.073 37 T CA 1.478 63.583 62.100 0.009 0.000 1.134 37 T CB -0.171 68.706 68.868 0.016 0.000 0.884 37 T HN 0.614 nan 8.240 nan 0.000 0.479 38 N N 0.728 119.438 118.700 0.016 0.000 2.142 38 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 38 N C 1.766 177.282 175.510 0.010 0.000 1.023 38 N CA 1.032 54.087 53.050 0.010 0.000 0.852 38 N CB 0.138 38.623 38.487 -0.004 0.000 0.998 38 N HN 0.505 nan 8.380 nan 0.000 0.424 39 E N -0.362 119.842 120.200 0.005 0.000 2.107 39 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 39 E C 1.845 178.449 176.600 0.006 0.000 0.982 39 E CA 1.074 57.476 56.400 0.004 0.000 0.809 39 E CB -0.050 29.651 29.700 0.001 0.000 0.756 39 E HN 0.333 nan 8.360 nan 0.000 0.459 40 T N 0.824 115.381 114.554 0.005 0.000 2.684 40 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 40 T C 2.041 176.747 174.700 0.010 0.000 1.036 40 T CA 1.856 63.955 62.100 -0.000 0.000 1.148 40 T CB -0.438 68.421 68.868 -0.016 0.000 0.863 40 T HN 0.198 nan 8.240 nan 0.000 0.436 41 T N 2.258 116.834 114.554 0.037 0.000 2.708 41 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 41 T C 2.074 176.794 174.700 0.034 0.000 1.037 41 T CA 0.813 62.953 62.100 0.067 0.000 1.146 41 T CB -0.132 68.820 68.868 0.141 0.000 0.865 41 T HN 0.218 nan 8.240 nan 0.000 0.435 42 K N 1.730 122.141 120.400 0.018 0.000 2.103 42 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 42 K C 2.544 179.149 176.600 0.009 0.000 1.048 42 K CA 1.390 57.682 56.287 0.008 0.000 0.930 42 K CB -0.921 31.581 32.500 0.003 0.000 0.716 42 K HN 0.410 nan 8.250 nan 0.000 0.444 43 A N 0.904 123.729 122.820 0.009 0.000 1.898 43 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 43 A C 2.517 180.107 177.584 0.010 0.000 1.181 43 A CA 1.516 53.558 52.037 0.007 0.000 0.620 43 A CB -0.566 18.437 19.000 0.006 0.000 0.819 43 A HN 0.067 nan 8.150 nan 0.000 0.442 44 V N -0.008 119.913 119.914 0.011 0.000 2.427 44 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 44 V C 2.362 178.465 176.094 0.016 0.000 1.051 44 V CA 2.211 64.519 62.300 0.014 0.000 1.048 44 V CB -0.776 31.053 31.823 0.010 0.000 0.666 44 V HN 0.627 nan 8.190 nan 0.000 0.456 45 E N -0.032 120.178 120.200 0.016 0.000 2.107 45 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 45 E C 2.309 178.915 176.600 0.009 0.000 0.982 45 E CA 0.835 57.242 56.400 0.013 0.000 0.809 45 E CB -0.090 29.615 29.700 0.009 0.000 0.756 45 E HN 0.520 nan 8.360 nan 0.000 0.459 46 R N -0.188 120.317 120.500 0.008 0.000 2.313 46 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 46 R C 0.591 176.895 176.300 0.007 0.000 0.958 46 R CA 0.440 56.544 56.100 0.006 0.000 1.047 46 R CB 0.336 30.639 30.300 0.004 0.000 0.955 46 R HN 0.135 nan 8.270 nan 0.000 0.481 47 G N 1.760 110.566 108.800 0.010 0.000 2.370 47 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.295 47 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.295 47 G C 0.283 175.188 174.900 0.009 0.000 1.045 47 G CA 0.044 45.150 45.100 0.011 0.000 1.199 47 G HN 0.333 nan 8.290 nan 0.000 0.513 48 Q N -1.428 118.377 119.800 0.009 0.000 2.171 48 Q HA 0.366 4.706 4.340 -0.000 0.000 0.250 48 Q C 1.244 177.249 176.000 0.009 0.000 0.791 48 Q CA 0.591 56.399 55.803 0.008 0.000 0.950 48 Q CB 0.903 29.645 28.738 0.006 0.000 1.151 48 Q HN 1.173 nan 8.270 nan 0.000 0.480 49 A N 2.037 124.864 122.820 0.011 0.000 2.362 49 A HA 0.266 4.586 4.320 -0.000 0.000 0.276 49 A C 0.898 178.491 177.584 0.015 0.000 1.153 49 A CA -0.158 51.886 52.037 0.012 0.000 0.813 49 A CB 0.438 19.446 19.000 0.013 0.000 1.081 49 A HN -0.085 nan 8.150 nan 0.000 0.507 50 K N 0.960 121.368 120.400 0.013 0.000 2.323 50 K HA 0.205 4.525 4.320 -0.000 0.000 0.197 50 K C -0.314 176.296 176.600 0.016 0.000 1.043 50 K CA 0.527 56.822 56.287 0.012 0.000 0.997 50 K CB -0.169 32.336 32.500 0.008 0.000 0.807 50 K HN 0.582 nan 8.250 nan 0.000 0.497 51 L N -0.196 121.038 121.223 0.018 0.000 2.549 51 L HA 0.306 4.646 4.340 -0.000 0.000 0.259 51 L C -1.751 175.133 176.870 0.023 0.000 0.934 51 L CA -0.636 54.218 54.840 0.022 0.000 0.865 51 L CB 2.277 44.344 42.059 0.015 0.000 1.352 51 L HN -0.285 nan 8.230 nan 0.000 0.410 52 V N 5.517 125.454 119.914 0.038 0.000 2.459 52 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 52 V C -0.514 175.584 176.094 0.007 0.000 1.029 52 V CA -0.358 61.954 62.300 0.019 0.000 0.874 52 V CB 1.677 33.508 31.823 0.013 0.000 0.985 52 V HN 0.559 nan 8.190 nan 0.000 0.438 53 I N 6.155 126.716 120.570 -0.014 0.000 2.362 53 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 53 I C -0.261 175.834 176.117 -0.036 0.000 0.994 53 I CA 0.058 61.347 61.300 -0.018 0.000 1.158 53 I CB 1.404 39.407 38.000 0.006 0.000 1.315 53 I HN 0.385 nan 8.210 nan 0.000 0.451 54 I N 5.402 125.935 120.570 -0.061 0.000 2.406 54 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 54 I C 0.385 176.582 176.117 0.134 0.000 0.999 54 I CA -0.827 60.461 61.300 -0.020 0.000 1.124 54 I CB 1.732 39.668 38.000 -0.106 0.000 1.289 54 I HN 0.635 nan 8.210 nan 0.000 0.441 55 A N 4.961 127.855 122.820 0.125 0.000 2.425 55 A HA 0.218 4.538 4.320 -0.000 0.000 0.249 55 A C 0.789 178.542 177.584 0.283 0.000 1.084 55 A CA -0.073 52.060 52.037 0.161 0.000 0.781 55 A CB 0.205 19.262 19.000 0.097 0.000 1.019 55 A HN 0.873 nan 8.150 nan 0.000 0.490 56 E N 0.210 120.536 120.200 0.211 0.000 2.478 56 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 56 E C -0.345 176.319 176.600 0.106 0.000 1.045 56 E CA 0.542 57.024 56.400 0.136 0.000 0.868 56 E CB 0.229 29.928 29.700 -0.002 0.000 0.885 56 E HN 0.818 nan 8.360 nan 0.000 0.505 57 D N 0.251 120.729 120.400 0.130 0.000 2.755 57 D HA 0.043 4.683 4.640 -0.000 0.000 0.257 57 D C -0.123 176.248 176.300 0.119 0.000 1.291 57 D CA -0.309 53.747 54.000 0.093 0.000 0.836 57 D CB 0.006 40.838 40.800 0.052 0.000 1.059 57 D HN -0.206 nan 8.370 nan 0.000 0.486 58 V N 0.859 120.896 119.914 0.205 0.000 2.461 58 V HA 0.381 4.500 4.120 -0.000 0.000 0.275 58 V C -0.328 175.843 176.094 0.128 0.000 1.047 58 V CA -0.342 62.034 62.300 0.126 0.000 0.955 58 V CB 1.293 33.132 31.823 0.027 0.000 0.988 58 V HN 0.206 nan 8.190 nan 0.000 0.471 59 D N 5.200 125.640 120.400 0.067 0.000 2.763 59 D HA 0.540 5.180 4.640 -0.000 0.000 0.235 59 D C -2.556 173.762 176.300 0.031 0.000 1.334 59 D CA -1.064 52.971 54.000 0.058 0.000 0.950 59 D CB 1.992 42.822 40.800 0.049 0.000 1.433 59 D HN 0.353 nan 8.370 nan 0.000 0.580 60 P HA 0.289 nan 4.420 nan 0.000 0.275 60 P C 0.479 177.801 177.300 0.037 0.000 1.228 60 P CA -0.343 62.777 63.100 0.034 0.000 0.786 60 P CB 0.913 32.625 31.700 0.020 0.000 0.927 61 E N 0.601 120.848 120.200 0.079 0.000 2.209 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 61 E C 1.204 177.786 176.600 -0.030 0.000 0.993 61 E CA 1.093 57.552 56.400 0.099 0.000 0.819 61 E CB -0.048 29.805 29.700 0.255 0.000 0.745 61 E HN 0.566 nan 8.360 nan 0.000 0.477 62 E N 0.380 120.583 120.200 0.006 0.000 2.331 62 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 62 E C 1.601 178.204 176.600 0.005 0.000 1.008 62 E CA 0.500 56.904 56.400 0.008 0.000 0.843 62 E CB -0.005 29.703 29.700 0.014 0.000 0.761 62 E HN 0.174 nan 8.360 nan 0.000 0.507 63 I N -0.592 119.959 120.570 -0.032 0.000 2.286 63 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 63 I C 1.943 178.043 176.117 -0.029 0.000 1.115 63 I CA 1.139 62.425 61.300 -0.023 0.000 1.392 63 I CB -0.216 37.757 38.000 -0.044 0.000 1.065 63 I HN 0.123 nan 8.210 nan 0.000 0.418 64 V N -3.681 116.098 119.914 -0.225 0.000 3.432 64 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 64 V C 1.805 177.573 176.094 -0.543 0.000 1.464 64 V CA 0.305 62.350 62.300 -0.425 0.000 1.046 64 V CB -0.485 31.016 31.823 -0.537 0.000 0.887 64 V HN 0.128 nan 8.190 nan 0.000 0.441 65 A N 1.539 124.164 122.820 -0.324 0.000 2.119 65 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 65 A C 2.069 179.582 177.584 -0.120 0.000 1.153 65 A CA 1.569 53.496 52.037 -0.184 0.000 0.692 65 A CB -0.938 18.055 19.000 -0.012 0.000 0.799 65 A HN 0.928 nan 8.150 nan 0.000 0.458 66 H N -0.783 118.221 119.070 -0.110 0.000 2.524 66 H HA 0.089 4.645 4.556 -0.000 0.000 0.282 66 H C 1.724 176.981 175.328 -0.119 0.000 1.016 66 H CA 1.008 57.003 56.048 -0.088 0.000 1.270 66 H CB -0.595 29.123 29.762 -0.074 0.000 1.394 66 H HN 0.431 nan 8.280 nan 0.000 0.568 67 L N 0.800 121.580 121.223 -0.738 0.000 2.005 67 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 67 L C -0.246 176.350 176.870 -0.456 0.000 1.072 67 L CA 1.195 55.691 54.840 -0.572 0.000 0.744 67 L CB -1.252 40.457 42.059 -0.584 0.000 0.895 67 L HN 0.298 nan 8.230 nan 0.000 0.433 68 P HA -0.107 nan 4.420 nan 0.000 0.215 68 P C -1.429 175.678 177.300 -0.323 0.000 1.153 68 P CA 1.495 64.131 63.100 -0.773 0.000 0.853 68 P CB -0.983 30.400 31.700 -0.527 0.000 0.788 69 P HA -0.106 nan 4.420 nan 0.000 0.217 69 P C 1.751 179.039 177.300 -0.019 0.000 1.150 69 P CA 0.967 64.049 63.100 -0.030 0.000 0.832 69 P CB -0.446 31.255 31.700 0.002 0.000 0.787 70 L N -0.840 120.357 121.223 -0.044 0.000 2.093 70 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 70 L C 1.861 178.726 176.870 -0.007 0.000 1.085 70 L CA 1.925 56.762 54.840 -0.005 0.000 0.755 70 L CB -1.006 41.071 42.059 0.029 0.000 0.904 70 L HN 0.069 nan 8.230 nan 0.000 0.435 71 C N 0.405 119.675 119.300 -0.049 0.000 2.446 71 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 71 C C 2.534 177.586 174.990 0.104 0.000 1.275 71 C CA 0.723 59.758 59.018 0.028 0.000 1.727 71 C CB -0.696 27.071 27.740 0.046 0.000 2.010 71 C HN 0.538 nan 8.230 nan 0.000 0.486 72 E N 0.547 120.823 120.200 0.126 0.000 2.150 72 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 72 E C 1.975 178.625 176.600 0.083 0.000 0.985 72 E CA 1.096 57.582 56.400 0.145 0.000 0.814 72 E CB -0.149 29.653 29.700 0.169 0.000 0.752 72 E HN 0.614 nan 8.360 nan 0.000 0.466 73 E N 1.577 121.812 120.200 0.059 0.000 2.017 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 73 E C 1.447 178.070 176.600 0.039 0.000 0.997 73 E CA 1.310 57.735 56.400 0.043 0.000 0.804 73 E CB 0.151 29.871 29.700 0.032 0.000 0.757 73 E HN -0.086 nan 8.360 nan 0.000 0.448 74 K N 0.821 121.245 120.400 0.039 0.000 2.525 74 K HA -0.026 4.294 4.320 -0.000 0.000 0.192 74 K C -0.343 176.282 176.600 0.041 0.000 1.029 74 K CA 0.572 56.880 56.287 0.035 0.000 1.029 74 K CB -0.063 32.456 32.500 0.030 0.000 0.814 74 K HN 0.336 nan 8.250 nan 0.000 0.503 75 E N 0.545 120.778 120.200 0.054 0.000 2.252 75 E HA -0.217 4.133 4.350 -0.000 0.000 0.218 75 E C -0.690 175.944 176.600 0.057 0.000 1.253 75 E CA 0.348 56.782 56.400 0.056 0.000 0.705 75 E CB -1.631 28.091 29.700 0.037 0.000 1.172 75 E HN 0.338 nan 8.360 nan 0.000 0.369 76 I N 0.647 121.266 120.570 0.082 0.000 2.433 76 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 76 I C -2.184 174.005 176.117 0.121 0.000 1.001 76 I CA -2.480 58.867 61.300 0.078 0.000 1.119 76 I CB 1.566 39.605 38.000 0.065 0.000 1.289 76 I HN -0.174 nan 8.210 nan 0.000 0.438 77 P HA 0.112 nan 4.420 nan 0.000 0.271 77 P C -1.564 175.788 177.300 0.087 0.000 1.216 77 P CA 0.185 63.298 63.100 0.021 0.000 0.771 77 P CB 0.143 31.833 31.700 -0.016 0.000 0.864 78 Y N 1.657 121.963 120.300 0.010 0.000 2.545 78 Y HA 0.860 5.410 4.550 -0.000 0.000 0.348 78 Y C -1.004 174.875 175.900 -0.035 0.000 1.002 78 Y CA -1.592 56.472 58.100 -0.060 0.000 1.039 78 Y CB 1.407 39.785 38.460 -0.137 0.000 1.271 78 Y HN 0.276 nan 8.280 nan 0.000 0.467 79 I N 1.911 122.472 120.570 -0.016 0.000 2.994 79 I HA 0.523 4.693 4.170 -0.000 0.000 0.306 79 I C -1.837 174.184 176.117 -0.161 0.000 1.195 79 I CA -1.166 60.121 61.300 -0.021 0.000 1.001 79 I CB 2.226 40.271 38.000 0.075 0.000 1.244 79 I HN 0.744 nan 8.210 nan 0.000 0.437 80 Y N 5.019 125.377 120.300 0.097 0.000 2.387 80 Y HA 0.645 5.195 4.550 -0.000 0.000 0.330 80 Y C -0.063 175.867 175.900 0.051 0.000 1.133 80 Y CA -0.667 57.462 58.100 0.049 0.000 1.152 80 Y CB 1.713 40.151 38.460 -0.035 0.000 1.215 80 Y HN 0.315 nan 8.280 nan 0.000 0.466 81 V N -0.256 119.776 119.914 0.196 0.000 2.914 81 V HA 0.550 4.669 4.120 -0.000 0.000 0.314 81 V C -2.713 173.448 176.094 0.112 0.000 1.084 81 V CA -2.706 59.669 62.300 0.125 0.000 0.963 81 V CB 2.220 34.093 31.823 0.083 0.000 1.025 81 V HN 0.471 nan 8.190 nan 0.000 0.432 82 P HA 0.051 nan 4.420 nan 0.000 0.221 82 P C 0.490 177.821 177.300 0.051 0.000 1.150 82 P CA 1.154 64.284 63.100 0.051 0.000 0.800 82 P CB 0.279 31.999 31.700 0.033 0.000 0.787 83 S N -0.664 115.067 115.700 0.052 0.000 2.647 83 S HA 0.285 4.755 4.470 -0.000 0.000 0.300 83 S C 1.032 175.658 174.600 0.044 0.000 1.129 83 S CA -0.779 57.447 58.200 0.043 0.000 1.029 83 S CB 0.840 64.059 63.200 0.031 0.000 1.007 83 S HN -0.028 nan 8.310 nan 0.000 0.484 84 K N 3.727 124.153 120.400 0.045 0.000 2.147 84 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 84 K C 1.731 178.346 176.600 0.026 0.000 1.049 84 K CA 1.158 57.467 56.287 0.036 0.000 0.936 84 K CB -0.219 32.301 32.500 0.034 0.000 0.722 84 K HN 0.407 nan 8.250 nan 0.000 0.446 85 K N 2.109 122.523 120.400 0.024 0.000 2.057 85 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 85 K C 2.136 178.747 176.600 0.018 0.000 1.049 85 K CA 1.904 58.202 56.287 0.018 0.000 0.931 85 K CB -0.113 32.396 32.500 0.016 0.000 0.714 85 K HN 0.474 nan 8.250 nan 0.000 0.440 86 E N -0.060 120.153 120.200 0.021 0.000 2.152 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 86 E C 1.876 178.489 176.600 0.021 0.000 0.983 86 E CA 0.844 57.256 56.400 0.020 0.000 0.818 86 E CB -0.157 29.557 29.700 0.022 0.000 0.758 86 E HN 0.270 nan 8.360 nan 0.000 0.467 87 L N 1.207 122.445 121.223 0.024 0.000 2.093 87 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 87 L C 2.244 179.124 176.870 0.016 0.000 1.085 87 L CA 2.246 57.100 54.840 0.023 0.000 0.755 87 L CB -0.890 41.185 42.059 0.027 0.000 0.904 87 L HN 0.205 nan 8.230 nan 0.000 0.435 88 G N -0.737 108.072 108.800 0.015 0.000 2.446 88 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.217 88 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.217 88 G C 1.619 176.525 174.900 0.010 0.000 1.168 88 G CA 0.965 46.071 45.100 0.011 0.000 0.771 88 G HN 0.635 nan 8.290 nan 0.000 0.551 89 A N 1.279 124.106 122.820 0.011 0.000 1.883 89 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 89 A C 2.851 180.441 177.584 0.010 0.000 1.186 89 A CA 2.560 54.603 52.037 0.010 0.000 0.624 89 A CB -0.952 18.054 19.000 0.011 0.000 0.822 89 A HN 0.922 nan 8.150 nan 0.000 0.444 90 A N -0.310 122.516 122.820 0.011 0.000 1.940 90 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 90 A C 2.358 179.948 177.584 0.009 0.000 1.176 90 A CA 2.037 54.081 52.037 0.011 0.000 0.631 90 A CB -0.878 18.130 19.000 0.014 0.000 0.814 90 A HN 1.180 nan 8.150 nan 0.000 0.446 91 A N -1.888 120.937 122.820 0.009 0.000 2.209 91 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 91 A C 1.737 179.325 177.584 0.006 0.000 1.158 91 A CA 1.291 53.332 52.037 0.007 0.000 0.742 91 A CB -0.919 18.085 19.000 0.006 0.000 0.790 91 A HN 1.968 nan 8.150 nan 0.000 0.472 92 G N -0.643 108.161 108.800 0.006 0.000 2.140 92 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 92 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 92 G C 0.043 174.945 174.900 0.005 0.000 1.013 92 G CA 0.184 45.288 45.100 0.005 0.000 0.705 92 G HN 1.386 nan 8.290 nan 0.000 0.508 93 I N -4.383 116.191 120.570 0.005 0.000 2.934 93 I HA 0.716 4.886 4.170 -0.000 0.000 0.306 93 I C 0.618 176.738 176.117 0.005 0.000 1.110 93 I CA -1.382 59.921 61.300 0.005 0.000 1.019 93 I CB 1.640 39.643 38.000 0.004 0.000 1.227 93 I HN -0.075 nan 8.210 nan 0.000 0.434 94 E N 1.705 121.908 120.200 0.005 0.000 2.489 94 E HA 0.189 4.539 4.350 -0.000 0.000 0.193 94 E C -0.051 176.552 176.600 0.006 0.000 1.057 94 E CA 0.081 56.485 56.400 0.005 0.000 0.866 94 E CB 0.938 30.641 29.700 0.005 0.000 0.916 94 E HN 0.431 nan 8.360 nan 0.000 0.500 95 V N 0.932 120.849 119.914 0.005 0.000 3.093 95 V HA 0.458 4.578 4.120 -0.000 0.000 0.320 95 V C 0.232 176.330 176.094 0.007 0.000 1.093 95 V CA -0.740 61.563 62.300 0.006 0.000 1.016 95 V CB 1.722 33.548 31.823 0.004 0.000 1.096 95 V HN 0.159 nan 8.190 nan 0.000 0.452 96 A N 1.606 124.431 122.820 0.008 0.000 2.386 96 A HA 0.726 5.046 4.320 -0.000 0.000 0.246 96 A C 0.098 177.687 177.584 0.008 0.000 1.089 96 A CA 0.361 52.404 52.037 0.010 0.000 0.790 96 A CB 0.238 19.246 19.000 0.012 0.000 1.042 96 A HN 1.543 nan 8.150 nan 0.000 0.497 97 A N -0.093 122.733 122.820 0.009 0.000 2.385 97 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 97 A C 0.622 178.209 177.584 0.005 0.000 1.094 97 A CA 0.146 52.186 52.037 0.005 0.000 0.729 97 A CB 0.782 19.785 19.000 0.005 0.000 1.194 97 A HN 1.991 nan 8.150 nan 0.000 0.442 98 A N 1.741 124.559 122.820 -0.004 0.000 2.066 98 A HA 0.401 4.721 4.320 -0.000 0.000 0.218 98 A C 1.114 178.682 177.584 -0.026 0.000 1.157 98 A CA 1.549 53.578 52.037 -0.013 0.000 0.670 98 A CB -0.335 18.644 19.000 -0.033 0.000 0.804 98 A HN 2.084 nan 8.150 nan 0.000 0.453 99 S N -2.952 112.732 115.700 -0.027 0.000 2.552 99 S HA 0.612 5.082 4.470 -0.000 0.000 0.272 99 S C -1.234 173.352 174.600 -0.023 0.000 1.150 99 S CA -0.536 57.641 58.200 -0.038 0.000 0.849 99 S CB 1.403 64.555 63.200 -0.080 0.000 1.113 99 S HN 0.514 nan 8.310 nan 0.000 0.458 100 V N 0.559 120.460 119.914 -0.020 0.000 2.971 100 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 100 V C -0.451 175.637 176.094 -0.010 0.000 1.130 100 V CA -0.261 62.033 62.300 -0.010 0.000 0.964 100 V CB 2.065 33.887 31.823 -0.001 0.000 1.029 100 V HN 1.527 nan 8.190 nan 0.000 0.427 101 A N 4.407 127.224 122.820 -0.005 0.000 2.330 101 A HA 0.833 5.153 4.320 -0.000 0.000 0.313 101 A C -0.780 176.806 177.584 0.003 0.000 1.124 101 A CA -0.501 51.535 52.037 -0.001 0.000 0.774 101 A CB 0.763 19.763 19.000 -0.001 0.000 1.198 101 A HN 0.752 nan 8.150 nan 0.000 0.465 102 I N 4.365 124.938 120.570 0.006 0.000 2.379 102 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 102 I C 0.504 176.625 176.117 0.006 0.000 1.063 102 I CA -0.359 60.944 61.300 0.006 0.000 1.351 102 I CB 0.776 38.780 38.000 0.007 0.000 1.410 102 I HN 0.612 nan 8.210 nan 0.000 0.505 103 I N 4.262 124.835 120.570 0.005 0.000 2.556 103 I HA 0.084 4.254 4.170 -0.000 0.000 0.251 103 I C 1.011 177.131 176.117 0.005 0.000 1.105 103 I CA 1.121 62.424 61.300 0.005 0.000 1.436 103 I CB -0.411 37.591 38.000 0.004 0.000 1.139 103 I HN 0.585 nan 8.210 nan 0.000 0.438 104 E N 1.723 121.925 120.200 0.004 0.000 2.218 104 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 104 E C -2.106 174.497 176.600 0.004 0.000 0.879 104 E CA -1.845 54.558 56.400 0.004 0.000 0.762 104 E CB 2.799 32.501 29.700 0.003 0.000 1.166 104 E HN -0.121 nan 8.360 nan 0.000 0.415 105 P HA -0.043 nan 4.420 nan 0.000 0.216 105 P C 0.810 178.112 177.300 0.004 0.000 1.153 105 P CA 1.612 64.714 63.100 0.004 0.000 0.848 105 P CB 0.147 31.849 31.700 0.003 0.000 0.787 106 G N -0.058 108.744 108.800 0.003 0.000 2.561 106 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.289 106 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.289 106 G C 0.870 175.772 174.900 0.003 0.000 1.169 106 G CA 0.483 45.584 45.100 0.003 0.000 0.980 106 G HN 0.242 nan 8.290 nan 0.000 0.550 107 K N 1.414 121.816 120.400 0.003 0.000 2.585 107 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 107 K C 1.980 178.582 176.600 0.003 0.000 1.037 107 K CA 0.896 57.185 56.287 0.003 0.000 0.964 107 K CB -0.201 32.300 32.500 0.003 0.000 0.787 107 K HN 0.697 nan 8.250 nan 0.000 0.488 108 A N 0.218 123.040 122.820 0.003 0.000 2.503 108 A HA 0.144 4.464 4.320 -0.000 0.000 0.263 108 A C 1.364 178.949 177.584 0.003 0.000 1.258 108 A CA -0.313 51.726 52.037 0.003 0.000 0.936 108 A CB 0.104 19.107 19.000 0.005 0.000 1.070 108 A HN 0.131 nan 8.150 nan 0.000 0.522 109 R N 0.435 120.936 120.500 0.002 0.000 2.113 109 R HA -0.178 4.162 4.340 -0.000 0.000 0.244 109 R C 1.028 177.328 176.300 -0.000 0.000 1.142 109 R CA 1.990 58.091 56.100 0.001 0.000 0.953 109 R CB -0.140 30.160 30.300 0.001 0.000 0.860 109 R HN 0.457 nan 8.270 nan 0.000 0.438 110 D N 0.333 120.732 120.400 -0.000 0.000 2.097 110 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 110 D C 1.851 178.150 176.300 -0.001 0.000 0.984 110 D CA 0.724 54.724 54.000 -0.001 0.000 0.826 110 D CB -0.214 40.585 40.800 -0.001 0.000 0.973 110 D HN 0.026 nan 8.370 nan 0.000 0.460 111 L N 0.791 122.015 121.223 0.001 0.000 2.012 111 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 111 L C 2.320 179.190 176.870 0.001 0.000 1.073 111 L CA 1.320 56.161 54.840 0.002 0.000 0.748 111 L CB -0.625 41.437 42.059 0.004 0.000 0.891 111 L HN -0.116 nan 8.230 nan 0.000 0.431 112 V N -0.410 119.505 119.914 0.001 0.000 2.407 112 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 112 V C 2.580 178.671 176.094 -0.004 0.000 1.055 112 V CA 1.911 64.211 62.300 0.001 0.000 1.049 112 V CB -0.611 31.213 31.823 0.002 0.000 0.662 112 V HN 0.580 nan 8.190 nan 0.000 0.455 113 E N -0.020 120.177 120.200 -0.005 0.000 2.106 113 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 113 E C 2.254 178.847 176.600 -0.013 0.000 0.984 113 E CA 1.447 57.842 56.400 -0.009 0.000 0.806 113 E CB -0.006 29.690 29.700 -0.007 0.000 0.750 113 E HN 0.749 nan 8.360 nan 0.000 0.458 114 E N 0.564 120.758 120.200 -0.010 0.000 2.031 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 114 E C 2.243 178.833 176.600 -0.017 0.000 0.994 114 E CA 1.237 57.630 56.400 -0.013 0.000 0.800 114 E CB -0.161 29.534 29.700 -0.008 0.000 0.752 114 E HN 0.301 nan 8.360 nan 0.000 0.447 115 I N 1.407 121.970 120.570 -0.012 0.000 2.118 115 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 115 I C 2.677 178.775 176.117 -0.031 0.000 1.070 115 I CA 1.337 62.630 61.300 -0.012 0.000 1.327 115 I CB -0.468 37.532 38.000 0.001 0.000 1.034 115 I HN 0.225 nan 8.210 nan 0.000 0.405 116 A N 0.239 123.040 122.820 -0.031 0.000 1.986 116 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 116 A C 2.283 179.828 177.584 -0.064 0.000 1.171 116 A CA 1.668 53.677 52.037 -0.047 0.000 0.640 116 A CB -0.413 18.568 19.000 -0.031 0.000 0.811 116 A HN 0.334 nan 8.150 nan 0.000 0.451 117 M N -0.170 119.399 119.600 -0.052 0.000 2.236 117 M HA -0.042 4.437 4.480 -0.000 0.000 0.266 117 M C 1.863 178.118 176.300 -0.075 0.000 1.070 117 M CA 1.400 56.667 55.300 -0.056 0.000 1.137 117 M CB -0.981 31.595 32.600 -0.039 0.000 1.378 117 M HN 0.444 nan 8.290 nan 0.000 0.426 118 K N 0.283 120.639 120.400 -0.073 0.000 2.103 118 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 118 K C 1.934 178.441 176.600 -0.156 0.000 1.052 118 K CA 1.555 57.790 56.287 -0.088 0.000 0.945 118 K CB -0.657 31.810 32.500 -0.054 0.000 0.722 118 K HN 0.370 nan 8.250 nan 0.000 0.443 119 V N 0.448 120.253 119.914 -0.182 0.000 2.358 119 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 119 V C 2.374 178.246 176.094 -0.371 0.000 1.047 119 V CA 1.759 63.852 62.300 -0.346 0.000 1.035 119 V CB -0.676 30.985 31.823 -0.271 0.000 0.658 119 V HN 0.079 nan 8.190 nan 0.000 0.452 120 K N 0.661 120.927 120.400 -0.224 0.000 2.127 120 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 120 K C 2.177 178.673 176.600 -0.174 0.000 1.047 120 K CA 2.102 58.286 56.287 -0.173 0.000 0.927 120 K CB -0.479 31.956 32.500 -0.108 0.000 0.716 120 K HN 0.573 nan 8.250 nan 0.000 0.450 121 E N 0.050 120.149 120.200 -0.170 0.000 2.107 121 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 121 E C 2.006 178.494 176.600 -0.186 0.000 0.982 121 E CA 1.041 57.355 56.400 -0.143 0.000 0.809 121 E CB -0.066 29.568 29.700 -0.109 0.000 0.756 121 E HN 0.370 nan 8.360 nan 0.000 0.459 122 L N 0.293 121.332 121.223 -0.307 0.000 2.156 122 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 122 L C 1.566 178.201 176.870 -0.391 0.000 1.095 122 L CA 0.261 54.864 54.840 -0.394 0.000 0.770 122 L CB -0.361 41.294 42.059 -0.674 0.000 0.914 122 L HN 0.100 nan 8.230 nan 0.000 0.439 123 M N 0.000 119.348 119.600 -0.419 0.000 2.572 123 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 123 M CA 0.000 55.177 55.300 -0.206 0.000 0.988 123 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 123 M HN 0.000 nan 8.290 nan 0.000 0.411