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 2hvy_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 0.000 176.473 176.600 -0.212 0.000 0.988 4 K CA 0.000 56.192 56.287 -0.159 0.000 0.838 4 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 5 P HA -0.034 nan 4.420 nan 0.000 0.267 5 P C 0.611 177.698 177.300 -0.356 0.000 1.201 5 P CA -0.089 62.843 63.100 -0.281 0.000 0.775 5 P CB 0.781 32.282 31.700 -0.331 0.000 0.854 6 S N 0.406 116.002 115.700 -0.173 0.000 2.515 6 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 6 S C 1.712 176.259 174.600 -0.088 0.000 0.987 6 S CA 0.561 58.695 58.200 -0.111 0.000 0.936 6 S CB -1.139 62.048 63.200 -0.020 0.000 0.766 6 S HN 0.651 nan 8.310 nan 0.000 0.528 7 Y N 1.129 121.378 120.300 -0.084 0.000 2.544 7 Y HA 0.494 5.044 4.550 -0.000 0.000 0.286 7 Y C 0.359 176.177 175.900 -0.136 0.000 1.141 7 Y CA -0.703 57.357 58.100 -0.066 0.000 1.299 7 Y CB -0.679 37.760 38.460 -0.035 0.000 1.030 7 Y HN 0.064 nan 8.280 nan 0.000 0.543 8 V N 3.070 122.562 119.914 -0.704 0.000 2.370 8 V HA 0.068 4.188 4.120 -0.000 0.000 0.257 8 V C 0.839 176.590 176.094 -0.572 0.000 1.064 8 V CA -0.203 61.449 62.300 -1.080 0.000 0.975 8 V CB 0.622 31.750 31.823 -1.157 0.000 1.067 8 V HN 0.198 nan 8.190 nan 0.000 0.485 9 K N 4.147 124.374 120.400 -0.288 0.000 2.155 9 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 9 K C 0.248 176.911 176.600 0.105 0.000 1.052 9 K CA 1.148 57.467 56.287 0.054 0.000 0.948 9 K CB 0.039 32.778 32.500 0.398 0.000 0.728 9 K HN 0.735 nan 8.250 nan 0.000 0.448 10 F N -1.920 118.074 119.950 0.072 0.000 2.643 10 F HA 0.521 5.048 4.527 0.000 0.000 0.314 10 F C -0.697 175.102 175.800 -0.001 0.000 1.096 10 F CA -1.861 56.164 58.000 0.042 0.000 0.953 10 F CB 1.032 40.077 39.000 0.074 0.000 1.345 10 F HN -0.359 nan 8.300 nan 0.000 0.468 11 E N 1.166 121.500 120.200 0.223 0.000 2.259 11 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 11 E C -1.389 175.343 176.600 0.219 0.000 1.037 11 E CA -0.312 56.158 56.400 0.118 0.000 0.854 11 E CB 1.155 30.896 29.700 0.069 0.000 1.051 11 E HN 0.612 nan 8.360 nan 0.000 0.409 12 V N 7.520 127.530 119.914 0.160 0.000 2.370 12 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 12 V C -1.942 174.212 176.094 0.101 0.000 1.029 12 V CA -1.787 60.625 62.300 0.188 0.000 0.870 12 V CB 1.182 33.132 31.823 0.211 0.000 0.984 12 V HN 0.800 nan 8.190 nan 0.000 0.451 13 P HA 0.146 nan 4.420 nan 0.000 0.269 13 P C 0.819 178.146 177.300 0.046 0.000 1.209 13 P CA -0.338 62.793 63.100 0.052 0.000 0.776 13 P CB 0.755 32.480 31.700 0.041 0.000 0.876 14 K N 1.491 121.910 120.400 0.032 0.000 2.103 14 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 14 K C 1.220 177.837 176.600 0.027 0.000 1.048 14 K CA 1.722 58.026 56.287 0.028 0.000 0.930 14 K CB 0.066 32.577 32.500 0.019 0.000 0.716 14 K HN 0.365 nan 8.250 nan 0.000 0.444 15 E N 0.596 120.811 120.200 0.025 0.000 2.072 15 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 15 E C 1.724 178.339 176.600 0.025 0.000 0.982 15 E CA 0.708 57.120 56.400 0.021 0.000 0.803 15 E CB -0.100 29.609 29.700 0.016 0.000 0.755 15 E HN 0.160 nan 8.360 nan 0.000 0.453 16 L N 0.143 121.386 121.223 0.033 0.000 2.156 16 L HA 0.028 4.367 4.340 -0.000 0.000 0.208 16 L C 1.975 178.874 176.870 0.047 0.000 1.095 16 L CA 1.477 56.340 54.840 0.038 0.000 0.770 16 L CB -0.509 41.578 42.059 0.048 0.000 0.914 16 L HN 0.120 nan 8.230 nan 0.000 0.439 17 A N -1.207 121.646 122.820 0.054 0.000 1.930 17 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 17 A C 2.209 179.817 177.584 0.041 0.000 1.175 17 A CA 1.381 53.452 52.037 0.057 0.000 0.627 17 A CB -0.435 18.601 19.000 0.060 0.000 0.815 17 A HN 0.442 nan 8.150 nan 0.000 0.443 18 E N 0.256 120.475 120.200 0.032 0.000 2.072 18 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 18 E C 1.931 178.544 176.600 0.022 0.000 0.985 18 E CA 1.131 57.546 56.400 0.025 0.000 0.801 18 E CB -0.220 29.492 29.700 0.020 0.000 0.750 18 E HN 0.626 nan 8.360 nan 0.000 0.452 19 K N 0.318 120.731 120.400 0.022 0.000 2.147 19 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 19 K C 2.094 178.705 176.600 0.019 0.000 1.049 19 K CA 1.023 57.320 56.287 0.017 0.000 0.936 19 K CB -0.057 32.452 32.500 0.015 0.000 0.722 19 K HN 0.015 nan 8.250 nan 0.000 0.446 20 A N 1.242 124.077 122.820 0.025 0.000 1.898 20 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 20 A C 2.078 179.676 177.584 0.023 0.000 1.181 20 A CA 1.063 53.115 52.037 0.025 0.000 0.620 20 A CB -0.478 18.543 19.000 0.035 0.000 0.819 20 A HN 0.137 nan 8.150 nan 0.000 0.442 21 L N -0.851 120.387 121.223 0.025 0.000 2.093 21 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 21 L C 2.841 179.721 176.870 0.017 0.000 1.085 21 L CA 1.295 56.149 54.840 0.022 0.000 0.755 21 L CB -0.490 41.584 42.059 0.024 0.000 0.904 21 L HN 0.470 nan 8.230 nan 0.000 0.435 22 Q N -0.330 119.480 119.800 0.016 0.000 2.084 22 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 22 Q C 2.437 178.444 176.000 0.011 0.000 0.978 22 Q CA 1.569 57.379 55.803 0.012 0.000 0.844 22 Q CB -0.237 28.508 28.738 0.011 0.000 0.898 22 Q HN 0.567 nan 8.270 nan 0.000 0.426 23 A N 0.149 122.976 122.820 0.012 0.000 1.969 23 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 23 A C 2.252 179.842 177.584 0.010 0.000 1.169 23 A CA 1.133 53.176 52.037 0.010 0.000 0.635 23 A CB -0.419 18.587 19.000 0.010 0.000 0.810 23 A HN 0.206 nan 8.150 nan 0.000 0.445 24 V N -0.119 119.802 119.914 0.012 0.000 2.323 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 24 V C 2.534 178.634 176.094 0.010 0.000 1.041 24 V CA 2.246 64.553 62.300 0.012 0.000 1.025 24 V CB -0.700 31.132 31.823 0.014 0.000 0.656 24 V HN 0.744 nan 8.190 nan 0.000 0.451 25 E N 0.794 121.000 120.200 0.010 0.000 2.058 25 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 25 E C 1.921 178.525 176.600 0.008 0.000 0.997 25 E CA 2.027 58.432 56.400 0.009 0.000 0.801 25 E CB -0.359 29.346 29.700 0.009 0.000 0.746 25 E HN 0.613 nan 8.360 nan 0.000 0.450 26 I N 0.287 120.862 120.570 0.007 0.000 2.233 26 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 26 I C 2.403 178.524 176.117 0.006 0.000 1.093 26 I CA 0.996 62.300 61.300 0.006 0.000 1.380 26 I CB -0.387 37.616 38.000 0.006 0.000 1.067 26 I HN 0.204 nan 8.210 nan 0.000 0.413 27 A N 0.691 123.515 122.820 0.006 0.000 2.067 27 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 27 A C 2.426 180.013 177.584 0.006 0.000 1.158 27 A CA 1.244 53.284 52.037 0.006 0.000 0.661 27 A CB -0.678 18.325 19.000 0.006 0.000 0.801 27 A HN 0.367 nan 8.150 nan 0.000 0.452 28 R N 0.456 120.959 120.500 0.006 0.000 2.081 28 R HA -0.199 4.140 4.340 -0.000 0.000 0.235 28 R C 1.095 177.398 176.300 0.005 0.000 1.131 28 R CA 2.150 58.254 56.100 0.006 0.000 0.960 28 R CB -0.246 30.058 30.300 0.007 0.000 0.856 28 R HN 0.699 nan 8.270 nan 0.000 0.436 29 D N -2.286 118.117 120.400 0.005 0.000 2.407 29 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 29 D C 1.234 177.536 176.300 0.004 0.000 1.083 29 D CA 0.563 54.565 54.000 0.004 0.000 0.844 29 D CB 0.617 41.419 40.800 0.004 0.000 0.967 29 D HN 0.274 nan 8.370 nan 0.000 0.506 30 T N -4.002 110.555 114.554 0.004 0.000 2.990 30 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 30 T C 1.235 175.937 174.700 0.003 0.000 1.039 30 T CA 0.298 62.400 62.100 0.003 0.000 1.036 30 T CB 0.605 69.475 68.868 0.003 0.000 0.994 30 T HN 0.177 nan 8.240 nan 0.000 0.489 31 G N 0.410 109.212 108.800 0.004 0.000 3.377 31 G HA2 0.628 4.587 3.960 -0.000 0.000 0.182 31 G HA3 0.628 4.587 3.960 -0.000 0.000 0.182 31 G C -1.426 173.476 174.900 0.004 0.000 1.166 31 G CA -0.731 44.371 45.100 0.004 0.000 0.771 31 G HN 0.416 nan 8.290 nan 0.000 0.701 32 K N -0.036 120.367 120.400 0.004 0.000 2.535 32 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 32 K C -1.703 174.901 176.600 0.005 0.000 0.942 32 K CA -0.656 55.634 56.287 0.005 0.000 0.798 32 K CB 1.900 34.402 32.500 0.004 0.000 1.267 32 K HN 0.544 nan 8.250 nan 0.000 0.434 33 I N -0.284 120.289 120.570 0.005 0.000 2.828 33 I HA 0.609 4.779 4.170 -0.000 0.000 0.302 33 I C -0.920 175.200 176.117 0.006 0.000 1.101 33 I CA -0.822 60.482 61.300 0.006 0.000 1.031 33 I CB 1.921 39.925 38.000 0.007 0.000 1.231 33 I HN 0.323 nan 8.210 nan 0.000 0.427 34 R N 3.995 124.498 120.500 0.006 0.000 2.338 34 R HA 0.512 4.852 4.340 -0.000 0.000 0.317 34 R C -0.960 175.344 176.300 0.006 0.000 0.968 34 R CA -0.699 55.404 56.100 0.006 0.000 0.849 34 R CB 1.801 32.105 30.300 0.006 0.000 1.128 34 R HN 0.841 nan 8.270 nan 0.000 0.448 35 K N 0.914 121.317 120.400 0.006 0.000 2.324 35 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 35 K C -0.190 176.413 176.600 0.005 0.000 0.932 35 K CA -0.660 55.631 56.287 0.006 0.000 0.799 35 K CB 2.230 34.734 32.500 0.007 0.000 1.154 35 K HN 0.627 nan 8.250 nan 0.000 0.425 36 G N 1.339 110.142 108.800 0.005 0.000 2.650 36 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 36 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 36 G C 0.249 175.153 174.900 0.007 0.000 1.205 36 G CA -0.284 44.819 45.100 0.005 0.000 0.781 36 G HN 0.516 nan 8.290 nan 0.000 0.648 37 T N 0.604 115.164 114.554 0.010 0.000 2.821 37 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 37 T C 2.259 176.986 174.700 0.046 0.000 1.046 37 T CA 1.906 64.022 62.100 0.026 0.000 1.139 37 T CB -0.214 68.676 68.868 0.038 0.000 0.871 37 T HN 0.591 nan 8.240 nan 0.000 0.454 38 N N 0.994 119.709 118.700 0.025 0.000 2.106 38 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 38 N C 1.857 177.377 175.510 0.017 0.000 1.029 38 N CA 1.273 54.333 53.050 0.017 0.000 0.848 38 N CB -0.063 38.424 38.487 -0.000 0.000 1.007 38 N HN 0.470 nan 8.380 nan 0.000 0.423 39 E N -1.030 119.178 120.200 0.012 0.000 2.077 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 39 E C 1.675 178.283 176.600 0.013 0.000 0.989 39 E CA 1.484 57.890 56.400 0.010 0.000 0.800 39 E CB -0.142 29.562 29.700 0.007 0.000 0.746 39 E HN 0.401 nan 8.360 nan 0.000 0.452 40 T N 0.585 115.147 114.554 0.013 0.000 2.708 40 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 40 T C 2.043 176.753 174.700 0.018 0.000 1.037 40 T CA 1.706 63.812 62.100 0.009 0.000 1.146 40 T CB -0.413 68.452 68.868 -0.004 0.000 0.865 40 T HN 0.172 nan 8.240 nan 0.000 0.435 41 T N 2.269 116.850 114.554 0.045 0.000 2.746 41 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 41 T C 2.065 176.791 174.700 0.044 0.000 1.039 41 T CA 0.830 62.978 62.100 0.079 0.000 1.142 41 T CB -0.105 68.868 68.868 0.176 0.000 0.866 41 T HN 0.235 nan 8.240 nan 0.000 0.444 42 K N 1.678 122.094 120.400 0.027 0.000 2.057 42 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 42 K C 2.608 179.216 176.600 0.013 0.000 1.049 42 K CA 1.276 57.572 56.287 0.015 0.000 0.931 42 K CB -0.900 31.604 32.500 0.008 0.000 0.714 42 K HN 0.383 nan 8.250 nan 0.000 0.440 43 A N 1.149 123.977 122.820 0.013 0.000 1.933 43 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 43 A C 2.524 180.115 177.584 0.012 0.000 1.175 43 A CA 1.667 53.711 52.037 0.011 0.000 0.628 43 A CB -0.628 18.377 19.000 0.010 0.000 0.814 43 A HN 0.069 nan 8.150 nan 0.000 0.444 44 V N -0.368 119.555 119.914 0.014 0.000 2.358 44 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 44 V C 2.424 178.529 176.094 0.017 0.000 1.047 44 V CA 2.158 64.467 62.300 0.015 0.000 1.035 44 V CB -0.696 31.132 31.823 0.010 0.000 0.658 44 V HN 0.696 nan 8.190 nan 0.000 0.452 45 E N -0.050 120.161 120.200 0.019 0.000 2.153 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 45 E C 2.326 178.933 176.600 0.012 0.000 0.988 45 E CA 0.985 57.395 56.400 0.016 0.000 0.811 45 E CB 0.044 29.753 29.700 0.014 0.000 0.746 45 E HN 0.509 nan 8.360 nan 0.000 0.466 46 R N -1.298 119.208 120.500 0.010 0.000 2.276 46 R HA 0.114 4.454 4.340 -0.000 0.000 0.196 46 R C 1.017 177.322 176.300 0.009 0.000 0.961 46 R CA 0.520 56.625 56.100 0.008 0.000 1.024 46 R CB 0.647 30.951 30.300 0.007 0.000 0.940 46 R HN 0.204 nan 8.270 nan 0.000 0.480 47 G N 1.386 110.193 108.800 0.011 0.000 2.198 47 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 47 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 47 G C 0.444 175.350 174.900 0.011 0.000 1.042 47 G CA 0.363 45.471 45.100 0.012 0.000 0.791 47 G HN 0.401 nan 8.290 nan 0.000 0.502 48 Q N -0.649 119.157 119.800 0.010 0.000 2.373 48 Q HA 0.487 4.827 4.340 -0.000 0.000 0.210 48 Q C 1.754 177.760 176.000 0.010 0.000 0.913 48 Q CA 0.583 56.392 55.803 0.009 0.000 0.911 48 Q CB 0.449 29.192 28.738 0.008 0.000 1.040 48 Q HN 0.887 nan 8.270 nan 0.000 0.521 49 A N 1.306 124.133 122.820 0.012 0.000 2.450 49 A HA 0.090 4.410 4.320 -0.000 0.000 0.255 49 A C 0.612 178.205 177.584 0.015 0.000 1.096 49 A CA -0.083 51.962 52.037 0.013 0.000 0.778 49 A CB 0.375 19.384 19.000 0.014 0.000 1.031 49 A HN 0.032 nan 8.150 nan 0.000 0.494 50 K N 0.840 121.248 120.400 0.014 0.000 2.308 50 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 50 K C -0.398 176.212 176.600 0.017 0.000 1.049 50 K CA 0.432 56.727 56.287 0.013 0.000 0.991 50 K CB 0.002 32.507 32.500 0.009 0.000 0.836 50 K HN 0.557 nan 8.250 nan 0.000 0.500 51 L N 0.379 121.613 121.223 0.019 0.000 2.526 51 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 51 L C -1.633 175.253 176.870 0.026 0.000 0.943 51 L CA -0.733 54.121 54.840 0.024 0.000 0.859 51 L CB 2.321 44.389 42.059 0.015 0.000 1.313 51 L HN -0.269 nan 8.230 nan 0.000 0.406 52 V N 5.720 125.659 119.914 0.043 0.000 2.435 52 V HA 0.568 4.688 4.120 -0.000 0.000 0.290 52 V C -0.467 175.640 176.094 0.020 0.000 1.030 52 V CA -0.332 61.985 62.300 0.029 0.000 0.881 52 V CB 1.651 33.489 31.823 0.025 0.000 0.983 52 V HN 0.580 nan 8.190 nan 0.000 0.445 53 I N 6.103 126.674 120.570 0.002 0.000 2.410 53 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 53 I C -0.385 175.731 176.117 -0.001 0.000 1.009 53 I CA 0.066 61.366 61.300 -0.000 0.000 1.111 53 I CB 1.436 39.446 38.000 0.016 0.000 1.262 53 I HN 0.384 nan 8.210 nan 0.000 0.443 54 I N 5.087 125.655 120.570 -0.004 0.000 2.433 54 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 54 I C 0.448 176.681 176.117 0.194 0.000 1.001 54 I CA -0.848 60.491 61.300 0.065 0.000 1.119 54 I CB 1.808 39.842 38.000 0.058 0.000 1.289 54 I HN 0.631 nan 8.210 nan 0.000 0.438 55 A N 4.627 127.549 122.820 0.170 0.000 2.386 55 A HA 0.258 4.578 4.320 -0.000 0.000 0.248 55 A C 0.711 178.469 177.584 0.290 0.000 1.082 55 A CA -0.101 52.045 52.037 0.182 0.000 0.789 55 A CB 0.236 19.304 19.000 0.114 0.000 1.025 55 A HN 0.881 nan 8.150 nan 0.000 0.490 56 E N -0.055 120.254 120.200 0.181 0.000 2.472 56 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 56 E C -0.344 176.300 176.600 0.073 0.000 1.033 56 E CA 0.517 56.958 56.400 0.068 0.000 0.886 56 E CB 0.262 29.926 29.700 -0.060 0.000 0.944 56 E HN 0.802 nan 8.360 nan 0.000 0.492 57 D N 0.462 120.930 120.400 0.114 0.000 2.615 57 D HA 0.033 4.673 4.640 -0.000 0.000 0.236 57 D C -0.089 176.278 176.300 0.112 0.000 1.233 57 D CA -0.287 53.764 54.000 0.085 0.000 0.829 57 D CB 0.018 40.846 40.800 0.047 0.000 1.024 57 D HN -0.187 nan 8.370 nan 0.000 0.490 58 V N 0.932 120.961 119.914 0.192 0.000 2.488 58 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 58 V C -0.281 175.877 176.094 0.108 0.000 1.046 58 V CA -0.225 62.144 62.300 0.115 0.000 0.986 58 V CB 1.105 32.941 31.823 0.021 0.000 0.989 58 V HN 0.202 nan 8.190 nan 0.000 0.475 59 D N 5.110 125.542 120.400 0.053 0.000 2.763 59 D HA 0.527 5.167 4.640 -0.000 0.000 0.235 59 D C -2.613 173.698 176.300 0.019 0.000 1.334 59 D CA -1.053 52.974 54.000 0.044 0.000 0.950 59 D CB 1.990 42.816 40.800 0.043 0.000 1.433 59 D HN 0.336 nan 8.370 nan 0.000 0.580 60 P HA 0.201 nan 4.420 nan 0.000 0.269 60 P C 0.454 177.754 177.300 0.001 0.000 1.209 60 P CA -0.208 62.899 63.100 0.013 0.000 0.776 60 P CB 0.809 32.511 31.700 0.003 0.000 0.876 61 E N 0.933 121.150 120.200 0.029 0.000 2.153 61 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 61 E C 1.246 177.781 176.600 -0.108 0.000 0.988 61 E CA 1.121 57.524 56.400 0.005 0.000 0.811 61 E CB -0.027 29.778 29.700 0.174 0.000 0.746 61 E HN 0.554 nan 8.360 nan 0.000 0.466 62 E N 0.763 120.942 120.200 -0.036 0.000 2.219 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 62 E C 1.831 178.419 176.600 -0.018 0.000 0.998 62 E CA 0.737 57.124 56.400 -0.022 0.000 0.818 62 E CB -0.209 29.488 29.700 -0.005 0.000 0.741 62 E HN 0.324 nan 8.360 nan 0.000 0.477 63 I N -0.018 120.523 120.570 -0.048 0.000 2.151 63 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 63 I C 1.952 178.071 176.117 0.002 0.000 1.080 63 I CA 1.419 62.704 61.300 -0.025 0.000 1.339 63 I CB -0.199 37.773 38.000 -0.046 0.000 1.039 63 I HN 0.134 nan 8.210 nan 0.000 0.409 64 V N -2.966 116.828 119.914 -0.200 0.000 3.528 64 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 64 V C 1.971 177.792 176.094 -0.455 0.000 1.404 64 V CA 0.366 62.453 62.300 -0.355 0.000 1.065 64 V CB -0.192 31.374 31.823 -0.428 0.000 0.904 64 V HN 0.207 nan 8.190 nan 0.000 0.435 65 A N 1.895 124.543 122.820 -0.287 0.000 1.972 65 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 65 A C 2.151 179.680 177.584 -0.093 0.000 1.169 65 A CA 1.978 53.921 52.037 -0.156 0.000 0.635 65 A CB -0.982 17.997 19.000 -0.036 0.000 0.810 65 A HN 0.937 nan 8.150 nan 0.000 0.446 66 H N -0.827 118.184 119.070 -0.099 0.000 2.495 66 H HA 0.084 4.639 4.556 -0.000 0.000 0.287 66 H C 1.781 177.051 175.328 -0.098 0.000 1.033 66 H CA 1.111 57.113 56.048 -0.076 0.000 1.307 66 H CB -0.611 29.112 29.762 -0.066 0.000 1.401 66 H HN 0.439 nan 8.280 nan 0.000 0.555 67 L N 0.797 121.589 121.223 -0.718 0.000 2.005 67 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 67 L C -0.230 176.378 176.870 -0.436 0.000 1.072 67 L CA 1.090 55.590 54.840 -0.567 0.000 0.744 67 L CB -1.289 40.429 42.059 -0.567 0.000 0.895 67 L HN 0.284 nan 8.230 nan 0.000 0.433 68 P HA -0.164 nan 4.420 nan 0.000 0.215 68 P C -1.473 175.624 177.300 -0.338 0.000 1.163 68 P CA 1.828 64.493 63.100 -0.724 0.000 0.894 68 P CB -1.205 30.270 31.700 -0.375 0.000 0.791 69 P HA -0.074 nan 4.420 nan 0.000 0.225 69 P C 1.773 179.057 177.300 -0.026 0.000 1.156 69 P CA 1.022 64.103 63.100 -0.033 0.000 0.787 69 P CB -0.289 31.413 31.700 0.003 0.000 0.802 70 L N -0.448 120.740 121.223 -0.058 0.000 2.044 70 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 70 L C 2.364 179.221 176.870 -0.020 0.000 1.075 70 L CA 1.618 56.446 54.840 -0.020 0.000 0.747 70 L CB -0.722 41.337 42.059 -0.001 0.000 0.903 70 L HN 0.031 nan 8.230 nan 0.000 0.435 71 C N 0.218 119.477 119.300 -0.069 0.000 2.413 71 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 71 C C 2.498 177.541 174.990 0.089 0.000 1.248 71 C CA 0.827 59.849 59.018 0.006 0.000 1.742 71 C CB -0.845 26.891 27.740 -0.007 0.000 2.017 71 C HN 0.536 nan 8.230 nan 0.000 0.481 72 E N 0.284 120.544 120.200 0.100 0.000 2.150 72 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 72 E C 2.020 178.665 176.600 0.075 0.000 0.985 72 E CA 0.930 57.408 56.400 0.129 0.000 0.814 72 E CB -0.121 29.670 29.700 0.153 0.000 0.752 72 E HN 0.570 nan 8.360 nan 0.000 0.466 73 E N 1.061 121.291 120.200 0.050 0.000 2.072 73 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 73 E C 1.332 177.953 176.600 0.034 0.000 0.982 73 E CA 0.993 57.415 56.400 0.037 0.000 0.803 73 E CB 0.270 29.988 29.700 0.029 0.000 0.755 73 E HN -0.111 nan 8.360 nan 0.000 0.453 74 K N 0.770 121.191 120.400 0.034 0.000 2.417 74 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 74 K C -0.381 176.240 176.600 0.035 0.000 1.023 74 K CA 0.263 56.568 56.287 0.030 0.000 1.122 74 K CB 0.512 33.028 32.500 0.025 0.000 0.850 74 K HN 0.120 nan 8.250 nan 0.000 0.521 75 E N 0.181 120.408 120.200 0.046 0.000 2.416 75 E HA -0.223 4.127 4.350 -0.000 0.000 0.249 75 E C -0.440 176.189 176.600 0.049 0.000 1.124 75 E CA 0.634 57.062 56.400 0.046 0.000 0.732 75 E CB -2.132 27.586 29.700 0.030 0.000 1.286 75 E HN 0.366 nan 8.360 nan 0.000 0.394 76 I N 1.603 122.215 120.570 0.071 0.000 2.406 76 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 76 I C -1.906 174.286 176.117 0.124 0.000 0.999 76 I CA -2.193 59.151 61.300 0.073 0.000 1.124 76 I CB 1.676 39.712 38.000 0.059 0.000 1.289 76 I HN -0.223 nan 8.210 nan 0.000 0.441 77 P HA 0.100 nan 4.420 nan 0.000 0.271 77 P C -1.581 175.791 177.300 0.120 0.000 1.218 77 P CA 0.207 63.336 63.100 0.047 0.000 0.780 77 P CB 0.354 32.042 31.700 -0.020 0.000 0.901 78 Y N 1.058 121.362 120.300 0.006 0.000 2.545 78 Y HA 0.823 5.373 4.550 -0.000 0.000 0.348 78 Y C -1.083 174.798 175.900 -0.032 0.000 1.002 78 Y CA -1.668 56.398 58.100 -0.057 0.000 1.039 78 Y CB 1.375 39.754 38.460 -0.135 0.000 1.271 78 Y HN 0.260 nan 8.280 nan 0.000 0.467 79 I N 1.620 122.165 120.570 -0.041 0.000 2.769 79 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 79 I C -2.011 173.980 176.117 -0.210 0.000 1.128 79 I CA -1.514 59.745 61.300 -0.068 0.000 1.031 79 I CB 1.898 39.918 38.000 0.033 0.000 1.235 79 I HN 0.680 nan 8.210 nan 0.000 0.423 80 Y N 5.649 125.982 120.300 0.055 0.000 2.342 80 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 80 Y C -0.035 175.879 175.900 0.023 0.000 1.067 80 Y CA -0.732 57.372 58.100 0.007 0.000 1.128 80 Y CB 1.711 40.103 38.460 -0.113 0.000 1.200 80 Y HN 0.420 nan 8.280 nan 0.000 0.464 81 V N 0.944 120.969 119.914 0.185 0.000 2.769 81 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 81 V C -2.309 173.842 176.094 0.095 0.000 1.061 81 V CA -2.507 59.861 62.300 0.113 0.000 0.931 81 V CB 2.030 33.900 31.823 0.079 0.000 1.010 81 V HN 0.520 nan 8.190 nan 0.000 0.433 82 P HA -0.062 nan 4.420 nan 0.000 0.216 82 P C 0.683 178.008 177.300 0.041 0.000 1.153 82 P CA 1.337 64.458 63.100 0.036 0.000 0.848 82 P CB 0.380 32.094 31.700 0.023 0.000 0.787 83 S N -0.801 114.925 115.700 0.044 0.000 2.519 83 S HA 0.322 4.792 4.470 -0.000 0.000 0.309 83 S C 1.109 175.736 174.600 0.044 0.000 1.100 83 S CA -0.796 57.427 58.200 0.039 0.000 1.059 83 S CB 1.261 64.478 63.200 0.028 0.000 1.008 83 S HN 0.032 nan 8.310 nan 0.000 0.478 84 K N 3.761 124.188 120.400 0.045 0.000 2.217 84 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 84 K C 1.723 178.340 176.600 0.029 0.000 1.051 84 K CA 0.882 57.193 56.287 0.040 0.000 0.952 84 K CB -0.180 32.344 32.500 0.041 0.000 0.736 84 K HN 0.446 nan 8.250 nan 0.000 0.453 85 K N 1.818 122.233 120.400 0.025 0.000 2.057 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 85 K C 2.062 178.674 176.600 0.019 0.000 1.050 85 K CA 1.660 57.958 56.287 0.019 0.000 0.935 85 K CB -0.019 32.491 32.500 0.017 0.000 0.715 85 K HN 0.342 nan 8.250 nan 0.000 0.439 86 E N -0.395 119.818 120.200 0.021 0.000 2.106 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 86 E C 1.804 178.417 176.600 0.022 0.000 0.984 86 E CA 0.890 57.303 56.400 0.021 0.000 0.806 86 E CB -0.049 29.665 29.700 0.023 0.000 0.750 86 E HN 0.239 nan 8.360 nan 0.000 0.458 87 L N 0.177 121.416 121.223 0.026 0.000 2.093 87 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 87 L C 2.073 178.955 176.870 0.020 0.000 1.085 87 L CA 2.126 56.981 54.840 0.026 0.000 0.755 87 L CB -0.799 41.280 42.059 0.033 0.000 0.904 87 L HN 0.166 nan 8.230 nan 0.000 0.435 88 G N -0.946 107.865 108.800 0.019 0.000 2.421 88 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 88 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 88 G C 1.615 176.523 174.900 0.013 0.000 1.171 88 G CA 0.811 45.920 45.100 0.015 0.000 0.775 88 G HN 0.604 nan 8.290 nan 0.000 0.543 89 A N 1.144 123.972 122.820 0.013 0.000 1.940 89 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 89 A C 2.788 180.378 177.584 0.011 0.000 1.176 89 A CA 2.290 54.334 52.037 0.011 0.000 0.631 89 A CB -0.741 18.265 19.000 0.011 0.000 0.814 89 A HN 0.839 nan 8.150 nan 0.000 0.446 90 A N -0.437 122.391 122.820 0.013 0.000 2.015 90 A HA 0.241 4.561 4.320 -0.000 0.000 0.219 90 A C 2.275 179.866 177.584 0.011 0.000 1.163 90 A CA 1.706 53.751 52.037 0.013 0.000 0.646 90 A CB -0.686 18.323 19.000 0.015 0.000 0.806 90 A HN 1.067 nan 8.150 nan 0.000 0.448 91 A N -1.758 121.069 122.820 0.011 0.000 2.208 91 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 91 A C 1.726 179.315 177.584 0.008 0.000 1.161 91 A CA 1.182 53.225 52.037 0.010 0.000 0.782 91 A CB -0.851 18.155 19.000 0.010 0.000 0.816 91 A HN 1.868 nan 8.150 nan 0.000 0.477 92 G N -0.419 108.386 108.800 0.008 0.000 2.137 92 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.237 92 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.237 92 G C 0.069 174.972 174.900 0.006 0.000 1.002 92 G CA 0.304 45.408 45.100 0.007 0.000 0.702 92 G HN 1.317 nan 8.290 nan 0.000 0.515 93 I N -3.916 116.658 120.570 0.007 0.000 2.693 93 I HA 0.848 5.018 4.170 -0.000 0.000 0.303 93 I C 0.944 177.066 176.117 0.007 0.000 1.025 93 I CA -1.269 60.035 61.300 0.006 0.000 1.086 93 I CB 1.879 39.883 38.000 0.006 0.000 1.268 93 I HN -0.098 nan 8.210 nan 0.000 0.440 94 E N 2.314 122.518 120.200 0.006 0.000 2.427 94 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 94 E C 0.030 176.634 176.600 0.007 0.000 1.028 94 E CA 0.545 56.948 56.400 0.006 0.000 0.864 94 E CB 0.283 29.986 29.700 0.005 0.000 0.813 94 E HN 0.584 nan 8.360 nan 0.000 0.514 95 V N 0.031 119.949 119.914 0.007 0.000 3.193 95 V HA 0.638 4.758 4.120 -0.000 0.000 0.320 95 V C 0.433 176.533 176.094 0.009 0.000 1.112 95 V CA -0.845 61.460 62.300 0.008 0.000 1.026 95 V CB 1.445 33.271 31.823 0.006 0.000 1.128 95 V HN 0.147 nan 8.190 nan 0.000 0.452 96 A N 0.665 123.492 122.820 0.011 0.000 2.406 96 A HA 0.709 5.029 4.320 -0.000 0.000 0.243 96 A C 0.205 177.797 177.584 0.013 0.000 1.082 96 A CA 0.360 52.406 52.037 0.013 0.000 0.786 96 A CB 0.100 19.109 19.000 0.015 0.000 1.029 96 A HN 1.643 nan 8.150 nan 0.000 0.495 97 A N 0.097 122.926 122.820 0.016 0.000 2.359 97 A HA 0.646 4.966 4.320 -0.000 0.000 0.303 97 A C 0.696 178.290 177.584 0.017 0.000 1.066 97 A CA 0.096 52.141 52.037 0.014 0.000 0.730 97 A CB 1.006 20.014 19.000 0.013 0.000 1.211 97 A HN 1.954 nan 8.150 nan 0.000 0.439 98 A N 1.753 124.579 122.820 0.010 0.000 1.929 98 A HA 0.389 4.709 4.320 -0.000 0.000 0.216 98 A C 1.167 178.754 177.584 0.004 0.000 1.176 98 A CA 1.671 53.712 52.037 0.007 0.000 0.628 98 A CB -0.303 18.688 19.000 -0.015 0.000 0.816 98 A HN 2.023 nan 8.150 nan 0.000 0.444 99 S N -2.278 113.420 115.700 -0.003 0.000 2.537 99 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 99 S C -1.149 173.449 174.600 -0.003 0.000 1.142 99 S CA -0.631 57.563 58.200 -0.010 0.000 0.870 99 S CB 1.641 64.815 63.200 -0.044 0.000 1.112 99 S HN 0.421 nan 8.310 nan 0.000 0.466 100 V N 1.019 120.932 119.914 -0.001 0.000 2.823 100 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 100 V C -0.019 176.076 176.094 0.002 0.000 1.072 100 V CA -0.433 61.869 62.300 0.003 0.000 0.937 100 V CB 1.852 33.680 31.823 0.009 0.000 1.013 100 V HN 1.389 nan 8.190 nan 0.000 0.430 101 A N 4.140 126.962 122.820 0.004 0.000 2.355 101 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 101 A C -0.928 176.661 177.584 0.008 0.000 1.094 101 A CA -0.562 51.478 52.037 0.006 0.000 0.764 101 A CB 0.978 19.982 19.000 0.005 0.000 1.230 101 A HN 0.748 nan 8.150 nan 0.000 0.448 102 I N 3.814 124.390 120.570 0.009 0.000 2.304 102 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 102 I C 0.426 176.548 176.117 0.008 0.000 1.018 102 I CA -0.462 60.844 61.300 0.009 0.000 1.260 102 I CB 1.088 39.093 38.000 0.009 0.000 1.390 102 I HN 0.595 nan 8.210 nan 0.000 0.475 103 I N 4.048 124.623 120.570 0.007 0.000 2.556 103 I HA 0.111 4.281 4.170 -0.000 0.000 0.251 103 I C 0.566 176.686 176.117 0.006 0.000 1.105 103 I CA 1.015 62.319 61.300 0.007 0.000 1.436 103 I CB -0.482 37.522 38.000 0.006 0.000 1.139 103 I HN 0.549 nan 8.210 nan 0.000 0.438 104 E N 0.737 120.940 120.200 0.005 0.000 2.255 104 E HA 0.241 4.591 4.350 -0.000 0.000 0.256 104 E C -1.959 174.644 176.600 0.004 0.000 0.887 104 E CA -1.502 54.900 56.400 0.005 0.000 0.782 104 E CB 2.356 32.058 29.700 0.004 0.000 1.214 104 E HN -0.040 nan 8.360 nan 0.000 0.417 105 P HA -0.077 nan 4.420 nan 0.000 0.221 105 P C 0.866 178.168 177.300 0.004 0.000 1.150 105 P CA 1.186 64.288 63.100 0.004 0.000 0.800 105 P CB 0.313 32.015 31.700 0.003 0.000 0.787 106 G N 0.420 109.222 108.800 0.003 0.000 2.574 106 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 106 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 106 G C 1.123 176.025 174.900 0.002 0.000 1.166 106 G CA 0.690 45.792 45.100 0.003 0.000 0.971 106 G HN 0.253 nan 8.290 nan 0.000 0.542 107 K N 1.304 121.705 120.400 0.003 0.000 2.296 107 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 107 K C 2.315 178.916 176.600 0.002 0.000 1.048 107 K CA 0.939 57.227 56.287 0.002 0.000 0.966 107 K CB 0.005 32.506 32.500 0.003 0.000 0.754 107 K HN 0.624 nan 8.250 nan 0.000 0.466 108 A N 1.730 124.551 122.820 0.003 0.000 2.359 108 A HA 0.027 4.347 4.320 -0.000 0.000 0.240 108 A C 1.678 179.263 177.584 0.002 0.000 1.306 108 A CA -0.112 51.926 52.037 0.003 0.000 0.898 108 A CB -0.454 18.549 19.000 0.005 0.000 0.956 108 A HN 0.188 nan 8.150 nan 0.000 0.497 109 R N 0.282 120.783 120.500 0.002 0.000 2.081 109 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 109 R C 0.672 176.971 176.300 -0.001 0.000 1.131 109 R CA 2.020 58.120 56.100 0.001 0.000 0.960 109 R CB -0.219 30.081 30.300 0.000 0.000 0.856 109 R HN 0.397 nan 8.270 nan 0.000 0.436 110 D N 0.682 121.081 120.400 -0.001 0.000 2.183 110 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 110 D C 1.861 178.160 176.300 -0.003 0.000 0.969 110 D CA 0.618 54.617 54.000 -0.002 0.000 0.842 110 D CB -0.071 40.728 40.800 -0.002 0.000 0.957 110 D HN 0.190 nan 8.370 nan 0.000 0.484 111 L N 0.562 121.785 121.223 -0.001 0.000 2.093 111 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 111 L C 2.232 179.102 176.870 -0.001 0.000 1.085 111 L CA 1.091 55.931 54.840 0.000 0.000 0.755 111 L CB -0.297 41.764 42.059 0.003 0.000 0.904 111 L HN -0.151 nan 8.230 nan 0.000 0.435 112 V N -0.604 119.310 119.914 -0.001 0.000 2.427 112 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 112 V C 2.427 178.517 176.094 -0.007 0.000 1.051 112 V CA 1.727 64.026 62.300 -0.002 0.000 1.048 112 V CB -0.563 31.261 31.823 0.001 0.000 0.666 112 V HN 0.473 nan 8.190 nan 0.000 0.456 113 E N -0.116 120.080 120.200 -0.007 0.000 2.085 113 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 113 E C 2.298 178.889 176.600 -0.015 0.000 0.994 113 E CA 1.552 57.946 56.400 -0.011 0.000 0.801 113 E CB -0.120 29.575 29.700 -0.009 0.000 0.743 113 E HN 0.680 nan 8.360 nan 0.000 0.453 114 E N 0.606 120.799 120.200 -0.013 0.000 2.110 114 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 114 E C 2.064 178.652 176.600 -0.020 0.000 0.988 114 E CA 0.795 57.186 56.400 -0.015 0.000 0.804 114 E CB 0.020 29.715 29.700 -0.009 0.000 0.745 114 E HN 0.221 nan 8.360 nan 0.000 0.458 115 I N 0.879 121.439 120.570 -0.016 0.000 2.163 115 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 115 I C 2.604 178.698 176.117 -0.038 0.000 1.081 115 I CA 1.046 62.335 61.300 -0.018 0.000 1.353 115 I CB -0.335 37.662 38.000 -0.005 0.000 1.054 115 I HN 0.136 nan 8.210 nan 0.000 0.407 116 A N 0.437 123.236 122.820 -0.036 0.000 1.978 116 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 116 A C 2.354 179.899 177.584 -0.065 0.000 1.170 116 A CA 1.761 53.768 52.037 -0.049 0.000 0.636 116 A CB -0.597 18.385 19.000 -0.031 0.000 0.810 116 A HN 0.374 nan 8.150 nan 0.000 0.448 117 M N -1.232 118.336 119.600 -0.053 0.000 2.200 117 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 117 M C 2.071 178.325 176.300 -0.076 0.000 1.066 117 M CA 1.461 56.726 55.300 -0.057 0.000 1.127 117 M CB -0.175 32.401 32.600 -0.040 0.000 1.379 117 M HN 0.293 nan 8.290 nan 0.000 0.420 118 K N -0.074 120.282 120.400 -0.073 0.000 2.228 118 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 118 K C 1.832 178.347 176.600 -0.142 0.000 1.051 118 K CA 1.177 57.414 56.287 -0.084 0.000 0.960 118 K CB -0.059 32.411 32.500 -0.051 0.000 0.743 118 K HN 0.331 nan 8.250 nan 0.000 0.458 119 V N -0.813 118.998 119.914 -0.172 0.000 2.667 119 V HA -0.101 4.019 4.120 -0.000 0.000 0.252 119 V C 2.021 177.859 176.094 -0.427 0.000 1.065 119 V CA 1.344 63.447 62.300 -0.328 0.000 1.083 119 V CB -0.438 31.225 31.823 -0.266 0.000 0.692 119 V HN 0.121 nan 8.190 nan 0.000 0.468 120 K N -0.136 120.106 120.400 -0.262 0.000 2.211 120 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 120 K C 2.157 178.634 176.600 -0.205 0.000 1.050 120 K CA 1.434 57.591 56.287 -0.217 0.000 0.945 120 K CB 0.021 32.443 32.500 -0.131 0.000 0.732 120 K HN 0.531 nan 8.250 nan 0.000 0.451 121 E N 0.477 120.562 120.200 -0.191 0.000 2.170 121 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 121 E C 1.974 178.459 176.600 -0.191 0.000 0.981 121 E CA 0.607 56.916 56.400 -0.152 0.000 0.830 121 E CB 0.026 29.662 29.700 -0.107 0.000 0.775 121 E HN 0.334 nan 8.360 nan 0.000 0.470 122 L N 0.225 121.265 121.223 -0.304 0.000 2.156 122 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 122 L C 2.492 179.088 176.870 -0.458 0.000 1.095 122 L CA 0.596 55.211 54.840 -0.375 0.000 0.770 122 L CB -0.281 41.463 42.059 -0.526 0.000 0.914 122 L HN 0.094 nan 8.230 nan 0.000 0.439 123 M N 0.372 119.633 119.600 -0.564 0.000 2.296 123 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 123 M C 0.984 177.207 176.300 -0.129 0.000 1.064 123 M CA 1.321 56.409 55.300 -0.354 0.000 1.109 123 M CB -0.482 31.927 32.600 -0.318 0.000 1.396 123 M HN 0.304 nan 8.290 nan 0.000 0.430 124 K N 0.000 120.324 120.400 -0.126 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 124 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543