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 3hjw_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 0.000 176.465 176.600 -0.225 0.000 0.988 4 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 4 K CB 0.000 32.386 32.500 -0.191 0.000 1.064 5 P HA 0.021 nan 4.420 nan 0.000 0.267 5 P C 0.640 177.703 177.300 -0.395 0.000 1.201 5 P CA -0.078 62.816 63.100 -0.344 0.000 0.775 5 P CB 0.775 32.155 31.700 -0.532 0.000 0.854 6 S N 0.720 116.305 115.700 -0.191 0.000 2.474 6 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 6 S C 1.679 176.227 174.600 -0.086 0.000 0.997 6 S CA 0.844 58.977 58.200 -0.111 0.000 0.949 6 S CB -1.164 62.026 63.200 -0.017 0.000 0.766 6 S HN 0.636 nan 8.310 nan 0.000 0.517 7 Y N 1.208 121.464 120.300 -0.072 0.000 2.561 7 Y HA 0.492 5.042 4.550 -0.000 0.000 0.291 7 Y C 0.420 176.255 175.900 -0.108 0.000 1.141 7 Y CA -0.627 57.438 58.100 -0.059 0.000 1.303 7 Y CB -0.674 37.764 38.460 -0.036 0.000 1.015 7 Y HN 0.065 nan 8.280 nan 0.000 0.547 8 V N 3.067 122.564 119.914 -0.695 0.000 2.370 8 V HA 0.069 4.188 4.120 -0.000 0.000 0.257 8 V C 0.944 176.704 176.094 -0.557 0.000 1.064 8 V CA -0.121 61.595 62.300 -0.973 0.000 0.975 8 V CB 0.697 31.850 31.823 -1.117 0.000 1.067 8 V HN 0.248 nan 8.190 nan 0.000 0.485 9 K N 4.158 124.351 120.400 -0.345 0.000 2.243 9 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 9 K C 0.192 176.803 176.600 0.018 0.000 1.051 9 K CA 0.827 57.084 56.287 -0.051 0.000 0.970 9 K CB 0.235 32.863 32.500 0.214 0.000 0.755 9 K HN 0.705 nan 8.250 nan 0.000 0.465 10 F N -1.893 118.107 119.950 0.084 0.000 2.643 10 F HA 0.543 5.070 4.527 -0.000 0.000 0.314 10 F C -0.780 175.025 175.800 0.008 0.000 1.096 10 F CA -1.559 56.472 58.000 0.053 0.000 0.953 10 F CB 0.754 39.808 39.000 0.089 0.000 1.345 10 F HN -0.396 nan 8.300 nan 0.000 0.468 11 E N 1.478 121.848 120.200 0.284 0.000 2.289 11 E HA 0.436 4.786 4.350 -0.000 0.000 0.278 11 E C -1.009 175.744 176.600 0.255 0.000 1.032 11 E CA -0.263 56.237 56.400 0.167 0.000 0.854 11 E CB 1.860 31.611 29.700 0.085 0.000 1.046 11 E HN 0.544 nan 8.360 nan 0.000 0.409 12 V N 6.241 126.277 119.914 0.203 0.000 2.409 12 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 12 V C -2.089 174.070 176.094 0.107 0.000 1.020 12 V CA -1.836 60.586 62.300 0.203 0.000 0.848 12 V CB 1.532 33.517 31.823 0.271 0.000 0.990 12 V HN 0.542 nan 8.190 nan 0.000 0.430 13 P HA 0.276 nan 4.420 nan 0.000 0.271 13 P C 0.738 178.066 177.300 0.047 0.000 1.218 13 P CA -0.400 62.729 63.100 0.048 0.000 0.780 13 P CB 0.848 32.568 31.700 0.032 0.000 0.901 14 K N 1.096 121.517 120.400 0.035 0.000 2.089 14 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 14 K C 1.594 178.212 176.600 0.030 0.000 1.048 14 K CA 1.809 58.115 56.287 0.032 0.000 0.926 14 K CB -0.083 32.431 32.500 0.023 0.000 0.714 14 K HN 0.473 nan 8.250 nan 0.000 0.448 15 E N 0.652 120.866 120.200 0.024 0.000 2.051 15 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 15 E C 1.771 178.385 176.600 0.023 0.000 0.991 15 E CA 0.827 57.239 56.400 0.020 0.000 0.799 15 E CB -0.162 29.546 29.700 0.013 0.000 0.748 15 E HN 0.107 nan 8.360 nan 0.000 0.449 16 L N 0.347 121.587 121.223 0.029 0.000 2.093 16 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 16 L C 2.003 178.901 176.870 0.047 0.000 1.085 16 L CA 1.953 56.813 54.840 0.033 0.000 0.755 16 L CB -0.800 41.282 42.059 0.038 0.000 0.904 16 L HN 0.113 nan 8.230 nan 0.000 0.435 17 A N -1.014 121.841 122.820 0.059 0.000 1.930 17 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 17 A C 2.145 179.758 177.584 0.048 0.000 1.175 17 A CA 1.483 53.560 52.037 0.067 0.000 0.627 17 A CB -0.488 18.555 19.000 0.072 0.000 0.815 17 A HN 0.489 nan 8.150 nan 0.000 0.443 18 E N 0.299 120.521 120.200 0.037 0.000 2.106 18 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 18 E C 1.889 178.503 176.600 0.024 0.000 0.984 18 E CA 1.014 57.431 56.400 0.028 0.000 0.806 18 E CB -0.261 29.452 29.700 0.022 0.000 0.750 18 E HN 0.640 nan 8.360 nan 0.000 0.458 19 K N 0.468 120.882 120.400 0.023 0.000 2.148 19 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 19 K C 2.112 178.723 176.600 0.019 0.000 1.050 19 K CA 0.997 57.294 56.287 0.018 0.000 0.942 19 K CB -0.050 32.458 32.500 0.013 0.000 0.724 19 K HN 0.016 nan 8.250 nan 0.000 0.446 20 A N 1.366 124.202 122.820 0.027 0.000 1.898 20 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 20 A C 2.082 179.682 177.584 0.027 0.000 1.181 20 A CA 1.175 53.229 52.037 0.029 0.000 0.620 20 A CB -0.521 18.505 19.000 0.042 0.000 0.819 20 A HN 0.145 nan 8.150 nan 0.000 0.442 21 L N -0.711 120.529 121.223 0.029 0.000 2.217 21 L HA -0.153 4.186 4.340 -0.000 0.000 0.211 21 L C 2.741 179.623 176.870 0.019 0.000 1.107 21 L CA 0.813 55.669 54.840 0.026 0.000 0.783 21 L CB -0.356 41.720 42.059 0.028 0.000 0.919 21 L HN 0.364 nan 8.230 nan 0.000 0.442 22 Q N -0.162 119.648 119.800 0.017 0.000 2.137 22 Q HA -0.052 4.288 4.340 -0.000 0.000 0.198 22 Q C 2.501 178.508 176.000 0.011 0.000 0.960 22 Q CA 1.458 57.269 55.803 0.013 0.000 0.847 22 Q CB -0.170 28.575 28.738 0.012 0.000 0.915 22 Q HN 0.524 nan 8.270 nan 0.000 0.448 23 A N 0.457 123.285 122.820 0.012 0.000 1.933 23 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 23 A C 2.364 179.954 177.584 0.010 0.000 1.175 23 A CA 1.360 53.403 52.037 0.010 0.000 0.628 23 A CB -0.504 18.501 19.000 0.009 0.000 0.814 23 A HN 0.197 nan 8.150 nan 0.000 0.444 24 V N -0.424 119.497 119.914 0.012 0.000 2.453 24 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 24 V C 2.454 178.554 176.094 0.010 0.000 1.048 24 V CA 2.167 64.474 62.300 0.012 0.000 1.049 24 V CB -0.670 31.161 31.823 0.015 0.000 0.672 24 V HN 0.630 nan 8.190 nan 0.000 0.457 25 E N 0.486 120.693 120.200 0.011 0.000 2.070 25 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 25 E C 1.955 178.560 176.600 0.008 0.000 1.004 25 E CA 1.849 58.254 56.400 0.010 0.000 0.805 25 E CB -0.261 29.445 29.700 0.010 0.000 0.744 25 E HN 0.624 nan 8.360 nan 0.000 0.451 26 I N -0.084 120.490 120.570 0.007 0.000 2.193 26 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 26 I C 2.357 178.477 176.117 0.005 0.000 1.084 26 I CA 0.970 62.274 61.300 0.006 0.000 1.365 26 I CB -0.412 37.591 38.000 0.005 0.000 1.064 26 I HN 0.120 nan 8.210 nan 0.000 0.410 27 A N 0.827 123.651 122.820 0.006 0.000 2.024 27 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 27 A C 2.419 180.006 177.584 0.005 0.000 1.164 27 A CA 1.631 53.671 52.037 0.005 0.000 0.643 27 A CB -0.744 18.260 19.000 0.006 0.000 0.806 27 A HN 0.377 nan 8.150 nan 0.000 0.451 28 R N 0.497 121.000 120.500 0.006 0.000 2.096 28 R HA -0.227 4.113 4.340 -0.000 0.000 0.229 28 R C 1.797 178.100 176.300 0.005 0.000 1.134 28 R CA 2.411 58.515 56.100 0.006 0.000 0.917 28 R CB -0.484 29.820 30.300 0.006 0.000 0.832 28 R HN 0.698 nan 8.270 nan 0.000 0.430 29 D N -1.451 118.952 120.400 0.005 0.000 2.234 29 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 29 D C 1.479 177.781 176.300 0.004 0.000 0.962 29 D CA 1.363 55.366 54.000 0.004 0.000 0.855 29 D CB -0.108 40.695 40.800 0.004 0.000 0.951 29 D HN 0.395 nan 8.370 nan 0.000 0.500 30 T N -3.973 110.583 114.554 0.004 0.000 3.060 30 T HA 0.479 4.829 4.350 -0.000 0.000 0.249 30 T C 1.043 175.745 174.700 0.003 0.000 1.079 30 T CA 0.048 62.150 62.100 0.003 0.000 1.013 30 T CB 0.718 69.588 68.868 0.003 0.000 0.975 30 T HN 0.268 nan 8.240 nan 0.000 0.518 31 G N 0.356 109.158 108.800 0.003 0.000 3.354 31 G HA2 0.608 4.568 3.960 -0.000 0.000 0.174 31 G HA3 0.608 4.568 3.960 -0.000 0.000 0.174 31 G C -1.619 173.283 174.900 0.004 0.000 1.140 31 G CA -0.834 44.267 45.100 0.003 0.000 0.897 31 G HN 0.375 nan 8.290 nan 0.000 0.685 32 K N 0.287 120.690 120.400 0.004 0.000 2.581 32 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 32 K C -1.147 175.456 176.600 0.005 0.000 0.966 32 K CA -0.656 55.633 56.287 0.004 0.000 0.811 32 K CB 1.580 34.082 32.500 0.004 0.000 1.223 32 K HN 0.629 nan 8.250 nan 0.000 0.438 33 I N -0.631 119.942 120.570 0.005 0.000 2.957 33 I HA 0.652 4.822 4.170 -0.000 0.000 0.310 33 I C -1.002 175.118 176.117 0.005 0.000 1.063 33 I CA -1.196 60.107 61.300 0.005 0.000 1.033 33 I CB 2.213 40.217 38.000 0.006 0.000 1.230 33 I HN 0.429 nan 8.210 nan 0.000 0.447 34 R N 2.284 122.787 120.500 0.005 0.000 2.621 34 R HA 0.567 4.907 4.340 -0.000 0.000 0.292 34 R C -1.468 174.834 176.300 0.004 0.000 0.969 34 R CA -1.017 55.086 56.100 0.004 0.000 0.887 34 R CB 2.485 32.788 30.300 0.004 0.000 1.180 34 R HN 0.666 nan 8.270 nan 0.000 0.450 35 K N 0.953 121.355 120.400 0.004 0.000 2.345 35 K HA 0.780 5.100 4.320 -0.000 0.000 0.255 35 K C -0.351 176.252 176.600 0.004 0.000 0.934 35 K CA -0.926 55.364 56.287 0.005 0.000 0.801 35 K CB 2.178 34.682 32.500 0.006 0.000 1.137 35 K HN 0.737 nan 8.250 nan 0.000 0.424 36 G N 0.928 109.730 108.800 0.003 0.000 2.617 36 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 36 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 36 G C 0.232 175.134 174.900 0.003 0.000 1.214 36 G CA -0.417 44.685 45.100 0.003 0.000 0.796 36 G HN 0.460 nan 8.290 nan 0.000 0.654 37 T N 0.731 115.288 114.554 0.005 0.000 2.821 37 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 37 T C 2.168 176.890 174.700 0.036 0.000 1.046 37 T CA 1.572 63.682 62.100 0.016 0.000 1.139 37 T CB -0.222 68.661 68.868 0.025 0.000 0.871 37 T HN 0.595 nan 8.240 nan 0.000 0.454 38 N N 0.768 119.482 118.700 0.023 0.000 2.058 38 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 38 N C 1.865 177.385 175.510 0.018 0.000 1.037 38 N CA 1.211 54.272 53.050 0.019 0.000 0.848 38 N CB 0.043 38.532 38.487 0.003 0.000 1.021 38 N HN 0.492 nan 8.380 nan 0.000 0.422 39 E N -0.395 119.811 120.200 0.011 0.000 2.085 39 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 39 E C 1.856 178.462 176.600 0.009 0.000 0.994 39 E CA 1.474 57.878 56.400 0.008 0.000 0.801 39 E CB -0.074 29.629 29.700 0.005 0.000 0.743 39 E HN 0.420 nan 8.360 nan 0.000 0.453 40 T N 0.376 114.934 114.554 0.008 0.000 2.777 40 T HA -0.118 4.231 4.350 -0.000 0.000 0.266 40 T C 2.031 176.734 174.700 0.005 0.000 1.040 40 T CA 1.630 63.730 62.100 0.000 0.000 1.141 40 T CB -0.379 68.481 68.868 -0.013 0.000 0.868 40 T HN 0.175 nan 8.240 nan 0.000 0.444 41 T N 2.275 116.846 114.554 0.028 0.000 2.746 41 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 41 T C 2.087 176.811 174.700 0.040 0.000 1.039 41 T CA 0.839 62.977 62.100 0.062 0.000 1.142 41 T CB -0.100 68.869 68.868 0.168 0.000 0.866 41 T HN 0.204 nan 8.240 nan 0.000 0.444 42 K N 1.721 122.137 120.400 0.027 0.000 2.002 42 K HA 0.077 4.397 4.320 -0.000 0.000 0.209 42 K C 2.689 179.296 176.600 0.013 0.000 1.048 42 K CA 1.437 57.734 56.287 0.016 0.000 0.930 42 K CB -1.189 31.317 32.500 0.010 0.000 0.714 42 K HN 0.356 nan 8.250 nan 0.000 0.438 43 A N 1.220 124.047 122.820 0.010 0.000 1.940 43 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 43 A C 2.554 180.144 177.584 0.009 0.000 1.190 43 A CA 2.447 54.489 52.037 0.008 0.000 0.647 43 A CB -0.906 18.098 19.000 0.007 0.000 0.821 43 A HN 0.105 nan 8.150 nan 0.000 0.457 44 V N -0.778 119.142 119.914 0.009 0.000 2.379 44 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 44 V C 2.364 178.466 176.094 0.014 0.000 1.044 44 V CA 2.163 64.469 62.300 0.010 0.000 1.036 44 V CB -0.766 31.057 31.823 -0.000 0.000 0.664 44 V HN 0.643 nan 8.190 nan 0.000 0.453 45 E N -0.077 120.132 120.200 0.016 0.000 2.153 45 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 45 E C 2.340 178.947 176.600 0.012 0.000 0.988 45 E CA 0.906 57.316 56.400 0.016 0.000 0.811 45 E CB -0.059 29.651 29.700 0.017 0.000 0.746 45 E HN 0.490 nan 8.360 nan 0.000 0.466 46 R N -0.785 119.721 120.500 0.010 0.000 2.299 46 R HA 0.074 4.414 4.340 -0.000 0.000 0.197 46 R C 0.946 177.251 176.300 0.009 0.000 0.971 46 R CA 0.500 56.605 56.100 0.008 0.000 1.030 46 R CB 0.391 30.695 30.300 0.007 0.000 0.932 46 R HN 0.183 nan 8.270 nan 0.000 0.477 47 G N 1.687 110.493 108.800 0.011 0.000 2.246 47 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.273 47 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.273 47 G C 0.430 175.336 174.900 0.010 0.000 1.055 47 G CA 0.426 45.533 45.100 0.012 0.000 0.851 47 G HN 0.454 nan 8.290 nan 0.000 0.500 48 Q N -1.006 118.800 119.800 0.009 0.000 2.281 48 Q HA 0.493 4.833 4.340 -0.000 0.000 0.215 48 Q C 1.331 177.337 176.000 0.009 0.000 0.867 48 Q CA 0.443 56.251 55.803 0.008 0.000 0.940 48 Q CB 0.868 29.610 28.738 0.007 0.000 1.111 48 Q HN 0.910 nan 8.270 nan 0.000 0.513 49 A N 1.682 124.508 122.820 0.011 0.000 2.450 49 A HA 0.164 4.484 4.320 -0.000 0.000 0.255 49 A C 0.808 178.400 177.584 0.014 0.000 1.096 49 A CA -0.252 51.793 52.037 0.012 0.000 0.778 49 A CB 0.476 19.483 19.000 0.013 0.000 1.031 49 A HN -0.034 nan 8.150 nan 0.000 0.494 50 K N 1.075 121.482 120.400 0.012 0.000 2.141 50 K HA 0.181 4.501 4.320 -0.000 0.000 0.202 50 K C -0.044 176.564 176.600 0.014 0.000 1.045 50 K CA 0.700 56.994 56.287 0.011 0.000 0.971 50 K CB -0.304 32.200 32.500 0.007 0.000 0.795 50 K HN 0.584 nan 8.250 nan 0.000 0.459 51 L N 0.372 121.604 121.223 0.015 0.000 2.422 51 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 51 L C -1.502 175.383 176.870 0.025 0.000 0.984 51 L CA -0.806 54.046 54.840 0.020 0.000 0.819 51 L CB 2.390 44.456 42.059 0.011 0.000 1.330 51 L HN -0.251 nan 8.230 nan 0.000 0.410 52 V N 5.478 125.417 119.914 0.042 0.000 2.459 52 V HA 0.543 4.662 4.120 -0.000 0.000 0.295 52 V C -0.574 175.534 176.094 0.023 0.000 1.029 52 V CA -0.347 61.971 62.300 0.030 0.000 0.874 52 V CB 1.687 33.525 31.823 0.025 0.000 0.985 52 V HN 0.576 nan 8.190 nan 0.000 0.438 53 I N 6.159 126.733 120.570 0.006 0.000 2.382 53 I HA 0.500 4.670 4.170 -0.000 0.000 0.286 53 I C -0.286 175.836 176.117 0.009 0.000 1.002 53 I CA 0.027 61.331 61.300 0.007 0.000 1.135 53 I CB 1.411 39.424 38.000 0.022 0.000 1.288 53 I HN 0.374 nan 8.210 nan 0.000 0.448 54 I N 5.223 125.802 120.570 0.015 0.000 2.378 54 I HA 0.647 4.817 4.170 -0.000 0.000 0.291 54 I C 0.425 176.671 176.117 0.215 0.000 0.992 54 I CA -0.911 60.442 61.300 0.089 0.000 1.154 54 I CB 1.741 39.800 38.000 0.099 0.000 1.315 54 I HN 0.636 nan 8.210 nan 0.000 0.448 55 A N 4.869 127.791 122.820 0.170 0.000 2.462 55 A HA 0.194 4.514 4.320 -0.000 0.000 0.243 55 A C 0.858 178.604 177.584 0.270 0.000 1.076 55 A CA -0.103 52.041 52.037 0.179 0.000 0.773 55 A CB 0.148 19.214 19.000 0.110 0.000 1.010 55 A HN 0.884 nan 8.150 nan 0.000 0.493 56 E N 0.490 120.799 120.200 0.182 0.000 2.435 56 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 56 E C -0.257 176.390 176.600 0.078 0.000 1.029 56 E CA 0.811 57.257 56.400 0.077 0.000 0.865 56 E CB 0.179 29.858 29.700 -0.036 0.000 0.833 56 E HN 0.820 nan 8.360 nan 0.000 0.510 57 D N 0.217 120.688 120.400 0.119 0.000 2.755 57 D HA 0.042 4.681 4.640 -0.000 0.000 0.257 57 D C -0.246 176.124 176.300 0.115 0.000 1.291 57 D CA -0.332 53.722 54.000 0.090 0.000 0.836 57 D CB -0.003 40.827 40.800 0.050 0.000 1.059 57 D HN -0.204 nan 8.370 nan 0.000 0.486 58 V N 0.938 120.968 119.914 0.195 0.000 2.455 58 V HA 0.313 4.433 4.120 -0.000 0.000 0.273 58 V C -0.255 175.903 176.094 0.107 0.000 1.045 58 V CA -0.230 62.137 62.300 0.111 0.000 0.976 58 V CB 1.014 32.844 31.823 0.012 0.000 0.993 58 V HN 0.208 nan 8.190 nan 0.000 0.475 59 D N 5.662 126.095 120.400 0.056 0.000 2.788 59 D HA 0.554 5.194 4.640 -0.000 0.000 0.247 59 D C -2.223 174.090 176.300 0.021 0.000 1.236 59 D CA -1.073 52.955 54.000 0.046 0.000 0.898 59 D CB 2.006 42.832 40.800 0.043 0.000 1.401 59 D HN 0.408 nan 8.370 nan 0.000 0.549 60 P HA 0.218 nan 4.420 nan 0.000 0.274 60 P C 0.449 177.756 177.300 0.011 0.000 1.231 60 P CA -0.251 62.861 63.100 0.020 0.000 0.790 60 P CB 1.243 32.949 31.700 0.009 0.000 0.951 61 E N 0.593 120.819 120.200 0.043 0.000 2.097 61 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 61 E C 1.488 178.032 176.600 -0.093 0.000 1.000 61 E CA 1.546 57.964 56.400 0.029 0.000 0.804 61 E CB -0.007 29.789 29.700 0.161 0.000 0.740 61 E HN 0.563 nan 8.360 nan 0.000 0.454 62 E N 0.294 120.477 120.200 -0.028 0.000 2.273 62 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 62 E C 1.739 178.327 176.600 -0.019 0.000 1.002 62 E CA 0.599 56.988 56.400 -0.019 0.000 0.828 62 E CB -0.081 29.614 29.700 -0.009 0.000 0.747 62 E HN 0.207 nan 8.360 nan 0.000 0.491 63 I N -0.598 119.942 120.570 -0.049 0.000 2.208 63 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 63 I C 1.984 178.099 176.117 -0.003 0.000 1.097 63 I CA 1.259 62.540 61.300 -0.032 0.000 1.363 63 I CB -0.087 37.886 38.000 -0.046 0.000 1.051 63 I HN 0.139 nan 8.210 nan 0.000 0.413 64 V N -3.788 116.021 119.914 -0.174 0.000 3.502 64 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 64 V C 1.994 177.841 176.094 -0.411 0.000 1.461 64 V CA 0.311 62.422 62.300 -0.316 0.000 1.029 64 V CB -0.534 31.022 31.823 -0.444 0.000 0.843 64 V HN 0.161 nan 8.190 nan 0.000 0.438 65 A N 1.947 124.607 122.820 -0.268 0.000 2.024 65 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 65 A C 2.115 179.651 177.584 -0.080 0.000 1.164 65 A CA 2.085 54.029 52.037 -0.155 0.000 0.643 65 A CB -0.992 17.993 19.000 -0.024 0.000 0.806 65 A HN 0.956 nan 8.150 nan 0.000 0.451 66 H N -1.255 117.746 119.070 -0.114 0.000 2.535 66 H HA 0.174 4.730 4.556 -0.000 0.000 0.273 66 H C 1.733 176.995 175.328 -0.110 0.000 0.983 66 H CA 0.788 56.784 56.048 -0.087 0.000 1.238 66 H CB -0.594 29.125 29.762 -0.072 0.000 1.412 66 H HN 0.429 nan 8.280 nan 0.000 0.562 67 L N 0.919 121.699 121.223 -0.737 0.000 1.976 67 L HA -0.061 4.278 4.340 -0.000 0.000 0.209 67 L C -0.229 176.362 176.870 -0.466 0.000 1.071 67 L CA 1.303 55.788 54.840 -0.591 0.000 0.746 67 L CB -1.381 40.340 42.059 -0.563 0.000 0.890 67 L HN 0.271 nan 8.230 nan 0.000 0.432 68 P HA -0.171 nan 4.420 nan 0.000 0.215 68 P C -1.416 175.693 177.300 -0.318 0.000 1.163 68 P CA 1.916 64.543 63.100 -0.789 0.000 0.894 68 P CB -1.148 30.257 31.700 -0.492 0.000 0.791 69 P HA -0.100 nan 4.420 nan 0.000 0.218 69 P C 1.719 179.004 177.300 -0.025 0.000 1.149 69 P CA 1.009 64.088 63.100 -0.035 0.000 0.817 69 P CB -0.423 31.274 31.700 -0.005 0.000 0.785 70 L N -1.206 119.981 121.223 -0.059 0.000 2.179 70 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 70 L C 1.839 178.696 176.870 -0.021 0.000 1.096 70 L CA 1.561 56.388 54.840 -0.022 0.000 0.779 70 L CB -0.769 41.287 42.059 -0.006 0.000 0.922 70 L HN 0.063 nan 8.230 nan 0.000 0.443 71 C N 0.393 119.656 119.300 -0.062 0.000 2.446 71 C HA -0.139 4.320 4.460 -0.000 0.000 0.277 71 C C 2.518 177.563 174.990 0.092 0.000 1.275 71 C CA 0.687 59.715 59.018 0.015 0.000 1.727 71 C CB -0.581 27.170 27.740 0.018 0.000 2.010 71 C HN 0.529 nan 8.230 nan 0.000 0.486 72 E N 0.560 120.823 120.200 0.105 0.000 2.106 72 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 72 E C 2.003 178.646 176.600 0.073 0.000 0.984 72 E CA 1.258 57.733 56.400 0.125 0.000 0.806 72 E CB -0.173 29.611 29.700 0.140 0.000 0.750 72 E HN 0.627 nan 8.360 nan 0.000 0.458 73 E N 1.316 121.546 120.200 0.049 0.000 2.077 73 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 73 E C 1.395 178.015 176.600 0.034 0.000 0.989 73 E CA 1.314 57.736 56.400 0.036 0.000 0.800 73 E CB 0.201 29.917 29.700 0.027 0.000 0.746 73 E HN -0.077 nan 8.360 nan 0.000 0.452 74 K N 0.409 120.830 120.400 0.035 0.000 2.404 74 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 74 K C -0.351 176.271 176.600 0.035 0.000 1.023 74 K CA 0.515 56.820 56.287 0.031 0.000 1.094 74 K CB 0.333 32.849 32.500 0.026 0.000 0.841 74 K HN 0.265 nan 8.250 nan 0.000 0.523 75 E N 0.607 120.835 120.200 0.047 0.000 2.340 75 E HA -0.202 4.148 4.350 -0.000 0.000 0.240 75 E C -0.745 175.884 176.600 0.048 0.000 1.154 75 E CA 0.285 56.713 56.400 0.047 0.000 0.717 75 E CB -1.755 27.964 29.700 0.031 0.000 1.250 75 E HN 0.288 nan 8.360 nan 0.000 0.386 76 I N 1.247 121.860 120.570 0.071 0.000 2.406 76 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 76 I C -1.961 174.227 176.117 0.117 0.000 0.999 76 I CA -2.330 59.013 61.300 0.072 0.000 1.124 76 I CB 1.492 39.528 38.000 0.059 0.000 1.289 76 I HN -0.153 nan 8.210 nan 0.000 0.441 77 P HA 0.139 nan 4.420 nan 0.000 0.271 77 P C -1.644 175.713 177.300 0.095 0.000 1.216 77 P CA 0.135 63.252 63.100 0.027 0.000 0.776 77 P CB 0.425 32.107 31.700 -0.030 0.000 0.881 78 Y N 1.122 121.420 120.300 -0.003 0.000 2.553 78 Y HA 0.825 5.375 4.550 -0.000 0.000 0.347 78 Y C -1.067 174.797 175.900 -0.060 0.000 1.019 78 Y CA -1.471 56.586 58.100 -0.073 0.000 1.032 78 Y CB 1.664 40.039 38.460 -0.142 0.000 1.284 78 Y HN 0.345 nan 8.280 nan 0.000 0.466 79 I N 1.739 122.265 120.570 -0.074 0.000 3.102 79 I HA 0.512 4.682 4.170 -0.000 0.000 0.310 79 I C -1.841 174.122 176.117 -0.257 0.000 1.246 79 I CA -1.274 59.958 61.300 -0.115 0.000 0.979 79 I CB 2.580 40.606 38.000 0.042 0.000 1.267 79 I HN 0.827 nan 8.210 nan 0.000 0.451 80 Y N 3.891 124.266 120.300 0.126 0.000 2.487 80 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 80 Y C -0.067 175.873 175.900 0.066 0.000 1.076 80 Y CA -0.735 57.408 58.100 0.072 0.000 1.115 80 Y CB 1.783 40.241 38.460 -0.004 0.000 1.235 80 Y HN 0.300 nan 8.280 nan 0.000 0.468 81 V N -0.904 119.142 119.914 0.220 0.000 2.876 81 V HA 0.498 4.617 4.120 -0.000 0.000 0.312 81 V C -2.456 173.705 176.094 0.112 0.000 1.085 81 V CA -2.477 59.904 62.300 0.135 0.000 0.945 81 V CB 2.200 34.078 31.823 0.093 0.000 1.017 81 V HN 0.547 nan 8.190 nan 0.000 0.428 82 P HA -0.050 nan 4.420 nan 0.000 0.217 82 P C 0.676 178.005 177.300 0.049 0.000 1.150 82 P CA 1.307 64.436 63.100 0.048 0.000 0.832 82 P CB 0.405 32.124 31.700 0.032 0.000 0.787 83 S N -0.797 114.933 115.700 0.051 0.000 2.500 83 S HA 0.340 4.809 4.470 -0.000 0.000 0.301 83 S C 1.081 175.710 174.600 0.048 0.000 1.092 83 S CA -0.789 57.437 58.200 0.044 0.000 1.030 83 S CB 1.368 64.587 63.200 0.032 0.000 1.031 83 S HN 0.024 nan 8.310 nan 0.000 0.483 84 K N 3.396 123.824 120.400 0.046 0.000 2.243 84 K HA 0.133 4.453 4.320 -0.000 0.000 0.201 84 K C 1.679 178.297 176.600 0.030 0.000 1.051 84 K CA 0.491 56.803 56.287 0.041 0.000 0.970 84 K CB -0.178 32.347 32.500 0.041 0.000 0.755 84 K HN 0.403 nan 8.250 nan 0.000 0.465 85 K N 2.206 122.622 120.400 0.026 0.000 2.025 85 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 85 K C 2.219 178.831 176.600 0.020 0.000 1.049 85 K CA 1.721 58.020 56.287 0.020 0.000 0.933 85 K CB -0.110 32.401 32.500 0.018 0.000 0.714 85 K HN 0.370 nan 8.250 nan 0.000 0.438 86 E N 0.218 120.432 120.200 0.023 0.000 2.110 86 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 86 E C 1.918 178.532 176.600 0.025 0.000 0.988 86 E CA 1.274 57.688 56.400 0.023 0.000 0.804 86 E CB -0.177 29.538 29.700 0.025 0.000 0.745 86 E HN 0.279 nan 8.360 nan 0.000 0.458 87 L N 1.053 122.293 121.223 0.029 0.000 2.141 87 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 87 L C 2.270 179.153 176.870 0.022 0.000 1.094 87 L CA 2.222 57.080 54.840 0.029 0.000 0.763 87 L CB -0.864 41.218 42.059 0.037 0.000 0.908 87 L HN 0.214 nan 8.230 nan 0.000 0.437 88 G N -0.884 107.928 108.800 0.020 0.000 2.433 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 88 G C 1.636 176.544 174.900 0.014 0.000 1.186 88 G CA 0.892 46.001 45.100 0.015 0.000 0.779 88 G HN 0.620 nan 8.290 nan 0.000 0.543 89 A N 1.327 124.155 122.820 0.014 0.000 1.892 89 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 89 A C 2.842 180.434 177.584 0.012 0.000 1.188 89 A CA 2.691 54.736 52.037 0.012 0.000 0.631 89 A CB -0.964 18.043 19.000 0.013 0.000 0.822 89 A HN 0.945 nan 8.150 nan 0.000 0.447 90 A N -0.425 122.404 122.820 0.015 0.000 1.940 90 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 90 A C 2.377 179.969 177.584 0.012 0.000 1.176 90 A CA 2.025 54.070 52.037 0.014 0.000 0.631 90 A CB -0.873 18.137 19.000 0.018 0.000 0.814 90 A HN 1.193 nan 8.150 nan 0.000 0.446 91 A N -1.895 120.932 122.820 0.012 0.000 2.209 91 A HA 0.377 4.696 4.320 -0.000 0.000 0.212 91 A C 1.843 179.433 177.584 0.009 0.000 1.158 91 A CA 1.326 53.370 52.037 0.010 0.000 0.742 91 A CB -0.933 18.073 19.000 0.011 0.000 0.790 91 A HN 1.948 nan 8.150 nan 0.000 0.472 92 G N -0.678 108.127 108.800 0.009 0.000 2.132 92 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.234 92 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.234 92 G C 0.134 175.038 174.900 0.007 0.000 0.989 92 G CA 0.286 45.391 45.100 0.007 0.000 0.676 92 G HN 1.329 nan 8.290 nan 0.000 0.522 93 I N -3.675 116.899 120.570 0.007 0.000 2.648 93 I HA 0.799 4.969 4.170 -0.000 0.000 0.304 93 I C 0.654 176.776 176.117 0.007 0.000 1.009 93 I CA -1.358 59.946 61.300 0.007 0.000 1.114 93 I CB 1.610 39.614 38.000 0.007 0.000 1.293 93 I HN -0.072 nan 8.210 nan 0.000 0.449 94 E N 2.384 122.588 120.200 0.007 0.000 2.437 94 E HA 0.257 4.607 4.350 -0.000 0.000 0.189 94 E C -0.505 176.099 176.600 0.007 0.000 1.054 94 E CA -0.030 56.374 56.400 0.007 0.000 0.874 94 E CB 0.823 30.527 29.700 0.006 0.000 1.011 94 E HN 0.434 nan 8.360 nan 0.000 0.474 95 V N 0.825 120.743 119.914 0.007 0.000 2.864 95 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 95 V C 0.004 176.104 176.094 0.010 0.000 1.073 95 V CA -1.151 61.154 62.300 0.008 0.000 0.956 95 V CB 1.886 33.713 31.823 0.006 0.000 1.023 95 V HN 0.211 nan 8.190 nan 0.000 0.435 96 A N 2.405 125.232 122.820 0.011 0.000 2.507 96 A HA 0.643 4.962 4.320 -0.000 0.000 0.235 96 A C 0.252 177.844 177.584 0.013 0.000 1.070 96 A CA 0.605 52.651 52.037 0.014 0.000 0.768 96 A CB 0.108 19.117 19.000 0.016 0.000 1.011 96 A HN 1.676 nan 8.150 nan 0.000 0.502 97 A N 0.601 123.430 122.820 0.016 0.000 2.375 97 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 97 A C 0.738 178.332 177.584 0.016 0.000 1.066 97 A CA 0.135 52.180 52.037 0.013 0.000 0.722 97 A CB 0.898 19.906 19.000 0.012 0.000 1.206 97 A HN 2.026 nan 8.150 nan 0.000 0.435 98 A N 1.889 124.714 122.820 0.009 0.000 1.930 98 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 98 A C 1.313 178.900 177.584 0.003 0.000 1.175 98 A CA 1.881 53.921 52.037 0.006 0.000 0.627 98 A CB -0.351 18.639 19.000 -0.017 0.000 0.815 98 A HN 1.995 nan 8.150 nan 0.000 0.443 99 S N -2.848 112.848 115.700 -0.006 0.000 2.588 99 S HA 0.697 5.166 4.470 -0.000 0.000 0.275 99 S C -1.134 173.463 174.600 -0.005 0.000 1.130 99 S CA -0.582 57.611 58.200 -0.012 0.000 0.855 99 S CB 1.853 65.023 63.200 -0.048 0.000 1.116 99 S HN 0.499 nan 8.310 nan 0.000 0.472 100 V N 0.566 120.478 119.914 -0.003 0.000 2.888 100 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 100 V C -0.293 175.801 176.094 0.000 0.000 1.114 100 V CA -0.330 61.971 62.300 0.002 0.000 0.940 100 V CB 1.845 33.673 31.823 0.010 0.000 1.021 100 V HN 1.412 nan 8.190 nan 0.000 0.426 101 A N 4.672 127.493 122.820 0.002 0.000 2.350 101 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 101 A C -0.920 176.668 177.584 0.006 0.000 1.118 101 A CA -0.577 51.463 52.037 0.004 0.000 0.783 101 A CB 1.033 20.035 19.000 0.002 0.000 1.236 101 A HN 0.752 nan 8.150 nan 0.000 0.457 102 I N 3.443 124.017 120.570 0.008 0.000 2.312 102 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 102 I C 0.304 176.425 176.117 0.007 0.000 1.008 102 I CA -0.416 60.889 61.300 0.007 0.000 1.226 102 I CB 1.223 39.227 38.000 0.008 0.000 1.371 102 I HN 0.594 nan 8.210 nan 0.000 0.468 103 I N 3.738 124.311 120.570 0.006 0.000 2.729 103 I HA 0.156 4.326 4.170 -0.000 0.000 0.256 103 I C 0.897 177.017 176.117 0.005 0.000 1.115 103 I CA 0.954 62.257 61.300 0.006 0.000 1.446 103 I CB -0.377 37.626 38.000 0.005 0.000 1.176 103 I HN 0.559 nan 8.210 nan 0.000 0.446 104 E N 1.995 122.198 120.200 0.004 0.000 2.216 104 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 104 E C -2.081 174.522 176.600 0.004 0.000 0.880 104 E CA -1.843 54.560 56.400 0.004 0.000 0.765 104 E CB 2.783 32.485 29.700 0.003 0.000 1.174 104 E HN -0.108 nan 8.360 nan 0.000 0.417 105 P HA -0.001 nan 4.420 nan 0.000 0.219 105 P C 0.774 178.075 177.300 0.003 0.000 1.150 105 P CA 1.339 64.440 63.100 0.003 0.000 0.814 105 P CB 0.206 31.907 31.700 0.002 0.000 0.787 106 G N 0.347 109.148 108.800 0.002 0.000 2.556 106 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.283 106 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.283 106 G C 0.574 175.475 174.900 0.002 0.000 1.177 106 G CA 0.369 45.470 45.100 0.002 0.000 0.978 106 G HN 0.255 nan 8.290 nan 0.000 0.554 107 K N 1.589 121.990 120.400 0.002 0.000 2.632 107 K HA 0.394 4.714 4.320 -0.000 0.000 0.196 107 K C 1.288 177.888 176.600 0.002 0.000 1.023 107 K CA 0.699 56.987 56.287 0.002 0.000 1.098 107 K CB -0.051 32.451 32.500 0.002 0.000 0.862 107 K HN 0.813 nan 8.250 nan 0.000 0.504 108 A N 0.377 123.198 122.820 0.002 0.000 2.594 108 A HA 0.186 4.506 4.320 -0.000 0.000 0.292 108 A C 1.080 178.664 177.584 0.000 0.000 1.026 108 A CA -0.461 51.577 52.037 0.002 0.000 0.983 108 A CB 0.192 19.194 19.000 0.003 0.000 1.233 108 A HN 0.157 nan 8.150 nan 0.000 0.519 109 R N 0.291 120.790 120.500 -0.000 0.000 2.081 109 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 109 R C 0.829 177.127 176.300 -0.003 0.000 1.131 109 R CA 1.871 57.970 56.100 -0.001 0.000 0.960 109 R CB -0.089 30.210 30.300 -0.001 0.000 0.856 109 R HN 0.390 nan 8.270 nan 0.000 0.436 110 D N 0.531 120.929 120.400 -0.003 0.000 2.149 110 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 110 D C 1.774 178.070 176.300 -0.006 0.000 0.972 110 D CA 0.607 54.604 54.000 -0.005 0.000 0.835 110 D CB -0.225 40.573 40.800 -0.004 0.000 0.966 110 D HN 0.010 nan 8.370 nan 0.000 0.476 111 L N 0.683 121.904 121.223 -0.004 0.000 2.012 111 L HA -0.147 4.192 4.340 -0.000 0.000 0.210 111 L C 2.171 179.038 176.870 -0.005 0.000 1.073 111 L CA 1.318 56.156 54.840 -0.003 0.000 0.748 111 L CB -0.470 41.589 42.059 -0.000 0.000 0.891 111 L HN -0.111 nan 8.230 nan 0.000 0.431 112 V N -0.319 119.592 119.914 -0.004 0.000 2.287 112 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 112 V C 2.598 178.686 176.094 -0.011 0.000 1.053 112 V CA 2.146 64.442 62.300 -0.005 0.000 1.027 112 V CB -0.645 31.177 31.823 -0.003 0.000 0.646 112 V HN 0.583 nan 8.190 nan 0.000 0.447 113 E N -0.467 119.726 120.200 -0.011 0.000 2.150 113 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 113 E C 2.287 178.874 176.600 -0.021 0.000 0.985 113 E CA 1.062 57.453 56.400 -0.016 0.000 0.814 113 E CB 0.013 29.705 29.700 -0.013 0.000 0.752 113 E HN 0.681 nan 8.360 nan 0.000 0.466 114 E N 0.635 120.824 120.200 -0.018 0.000 2.028 114 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 114 E C 2.214 178.797 176.600 -0.029 0.000 0.988 114 E CA 0.873 57.260 56.400 -0.021 0.000 0.799 114 E CB -0.107 29.584 29.700 -0.015 0.000 0.755 114 E HN 0.304 nan 8.360 nan 0.000 0.447 115 I N 1.359 121.915 120.570 -0.024 0.000 2.151 115 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 115 I C 2.662 178.749 176.117 -0.051 0.000 1.080 115 I CA 1.290 62.573 61.300 -0.029 0.000 1.339 115 I CB -0.387 37.605 38.000 -0.014 0.000 1.039 115 I HN 0.148 nan 8.210 nan 0.000 0.409 116 A N 0.045 122.837 122.820 -0.047 0.000 1.978 116 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 116 A C 2.245 179.782 177.584 -0.079 0.000 1.170 116 A CA 1.572 53.573 52.037 -0.060 0.000 0.636 116 A CB -0.347 18.629 19.000 -0.040 0.000 0.810 116 A HN 0.331 nan 8.150 nan 0.000 0.448 117 M N -0.315 119.245 119.600 -0.067 0.000 2.510 117 M HA 0.016 4.496 4.480 -0.000 0.000 0.256 117 M C 1.740 177.988 176.300 -0.087 0.000 1.132 117 M CA 1.165 56.423 55.300 -0.070 0.000 1.105 117 M CB -0.474 32.096 32.600 -0.049 0.000 1.375 117 M HN 0.654 nan 8.290 nan 0.000 0.477 118 K N 0.189 120.533 120.400 -0.094 0.000 2.262 118 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 118 K C 1.569 178.059 176.600 -0.184 0.000 1.049 118 K CA 1.106 57.328 56.287 -0.109 0.000 0.979 118 K CB -0.697 31.758 32.500 -0.076 0.000 0.773 118 K HN 0.256 nan 8.250 nan 0.000 0.474 119 V N -0.188 119.591 119.914 -0.225 0.000 2.970 119 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 119 V C 2.203 178.042 176.094 -0.425 0.000 1.100 119 V CA 1.351 63.399 62.300 -0.420 0.000 1.122 119 V CB -0.474 31.124 31.823 -0.374 0.000 0.721 119 V HN 0.086 nan 8.190 nan 0.000 0.483 120 K N 0.858 121.107 120.400 -0.251 0.000 2.097 120 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 120 K C 2.146 178.639 176.600 -0.178 0.000 1.050 120 K CA 1.681 57.855 56.287 -0.187 0.000 0.938 120 K CB -0.225 32.204 32.500 -0.118 0.000 0.718 120 K HN 0.570 nan 8.250 nan 0.000 0.442 121 E N 0.146 120.240 120.200 -0.177 0.000 2.152 121 E HA -0.093 4.256 4.350 -0.000 0.000 0.192 121 E C 1.922 178.415 176.600 -0.179 0.000 0.983 121 E CA 0.831 57.145 56.400 -0.142 0.000 0.818 121 E CB -0.019 29.615 29.700 -0.111 0.000 0.758 121 E HN 0.348 nan 8.360 nan 0.000 0.467 122 L N 0.106 121.146 121.223 -0.306 0.000 2.313 122 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 122 L C 1.601 178.253 176.870 -0.363 0.000 1.119 122 L CA 0.298 54.902 54.840 -0.394 0.000 0.809 122 L CB -0.218 41.405 42.059 -0.728 0.000 0.933 122 L HN 0.088 nan 8.230 nan 0.000 0.449 123 M N 0.000 119.395 119.600 -0.342 0.000 2.572 123 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 123 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 123 M CB 0.000 32.519 32.600 -0.134 0.000 1.302 123 M HN 0.000 nan 8.290 nan 0.000 0.411