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 3bqq_1_D DATA FIRST_RESID 2 DATA SEQUENCE GGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcPS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.877 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 G N 0.255 108.985 108.800 -0.116 0.000 2.470 3 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.220 3 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.220 3 G C 1.040 175.748 174.900 -0.320 0.000 1.121 3 G CA 0.837 45.776 45.100 -0.268 0.000 0.766 3 G HN 0.382 nan 8.290 nan 0.000 0.553 4 F N -0.527 119.406 119.950 -0.028 0.000 2.693 4 F HA 0.264 4.792 4.527 0.001 0.000 0.303 4 F C 2.300 177.919 175.800 -0.302 0.000 1.097 4 F CA -1.128 56.783 58.000 -0.149 0.000 1.330 4 F CB -0.402 38.535 39.000 -0.103 0.000 1.067 4 F HN 0.190 nan 8.300 nan 0.000 0.565 5 c N 0.458 119.029 118.600 -0.049 0.000 2.436 5 c HA -0.194 4.375 4.570 -0.002 0.000 0.277 5 c C 2.963 176.977 174.090 -0.127 0.000 1.241 5 c CA 1.728 57.999 56.329 -0.097 0.000 1.721 5 c CB -0.613 41.868 42.510 -0.049 0.000 2.043 5 c HN 0.491 nan 8.230 nan 0.000 0.472 6 E N 0.062 120.221 120.200 -0.067 0.000 2.072 6 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 6 E C 2.101 178.627 176.600 -0.124 0.000 0.985 6 E CA 1.483 57.850 56.400 -0.055 0.000 0.801 6 E CB -0.612 29.114 29.700 0.043 0.000 0.750 6 E HN 0.475 nan 8.360 nan 0.000 0.452 7 V N -0.283 119.573 119.914 -0.095 0.000 2.427 7 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 7 V C 2.408 178.272 176.094 -0.382 0.000 1.051 7 V CA 1.907 64.115 62.300 -0.153 0.000 1.048 7 V CB -0.304 31.569 31.823 0.084 0.000 0.666 7 V HN 0.650 nan 8.190 nan 0.000 0.456 8 c N 0.519 118.712 118.600 -0.679 0.000 2.413 8 c HA -0.200 4.369 4.570 -0.002 0.000 0.277 8 c C 2.757 176.682 174.090 -0.275 0.000 1.228 8 c CA 1.937 57.792 56.329 -0.790 0.000 1.731 8 c CB -1.171 40.845 42.510 -0.823 0.000 2.042 8 c HN 0.632 nan 8.230 nan 0.000 0.468 9 K N 0.285 120.562 120.400 -0.204 0.000 2.057 9 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 9 K C 2.258 178.804 176.600 -0.090 0.000 1.049 9 K CA 1.582 57.805 56.287 -0.107 0.000 0.931 9 K CB -0.223 32.225 32.500 -0.086 0.000 0.714 9 K HN 0.563 nan 8.250 nan 0.000 0.440 10 K N 0.645 120.958 120.400 -0.146 0.000 2.057 10 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 10 K C 2.150 178.727 176.600 -0.038 0.000 1.049 10 K CA 0.952 57.154 56.287 -0.141 0.000 0.931 10 K CB -0.163 32.147 32.500 -0.318 0.000 0.714 10 K HN 0.032 nan 8.250 nan 0.000 0.440 11 L N 0.862 122.069 121.223 -0.027 0.000 2.027 11 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 11 L C 2.020 178.985 176.870 0.159 0.000 1.074 11 L CA 1.423 56.322 54.840 0.098 0.000 0.745 11 L CB -0.275 41.873 42.059 0.149 0.000 0.898 11 L HN -0.133 nan 8.230 nan 0.000 0.433 12 V N 0.258 120.230 119.914 0.097 0.000 2.407 12 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 12 V C 2.651 178.780 176.094 0.058 0.000 1.055 12 V CA 1.618 63.970 62.300 0.087 0.000 1.049 12 V CB -1.738 30.125 31.823 0.066 0.000 0.662 12 V HN 0.637 nan 8.190 nan 0.000 0.455 13 G N -0.772 108.053 108.800 0.042 0.000 2.491 13 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.218 13 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.218 13 G C 1.541 176.464 174.900 0.039 0.000 1.180 13 G CA 1.465 46.581 45.100 0.027 0.000 0.774 13 G HN 0.600 nan 8.290 nan 0.000 0.562 14 Y N 0.740 121.026 120.300 -0.024 0.000 2.128 14 Y HA -0.111 4.438 4.550 -0.002 0.000 0.284 14 Y C 2.535 178.416 175.900 -0.031 0.000 1.154 14 Y CA 1.457 59.541 58.100 -0.026 0.000 1.149 14 Y CB -0.366 38.094 38.460 -0.000 0.000 0.976 14 Y HN 0.099 nan 8.280 nan 0.000 0.505 15 L N 0.882 122.033 121.223 -0.120 0.000 2.012 15 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 15 L C 2.207 178.960 176.870 -0.195 0.000 1.073 15 L CA 2.159 56.886 54.840 -0.189 0.000 0.748 15 L CB -1.386 40.681 42.059 0.014 0.000 0.891 15 L HN 0.256 nan 8.230 nan 0.000 0.431 16 D N -0.611 119.726 120.400 -0.106 0.000 2.170 16 D HA -0.228 4.411 4.640 -0.002 0.000 0.193 16 D C 2.382 178.606 176.300 -0.126 0.000 1.004 16 D CA 1.416 55.366 54.000 -0.084 0.000 0.860 16 D CB 0.090 40.864 40.800 -0.043 0.000 0.931 16 D HN 0.244 nan 8.370 nan 0.000 0.448 17 R N -0.873 119.517 120.500 -0.183 0.000 2.127 17 R HA 0.087 4.426 4.340 -0.002 0.000 0.217 17 R C 1.328 177.477 176.300 -0.252 0.000 1.074 17 R CA 0.886 56.873 56.100 -0.189 0.000 0.991 17 R CB -0.018 30.178 30.300 -0.173 0.000 0.895 17 R HN 0.143 nan 8.270 nan 0.000 0.450 18 N N -0.449 118.007 118.700 -0.406 0.000 2.254 18 N HA 0.138 4.877 4.740 -0.002 0.000 0.190 18 N C -0.457 174.885 175.510 -0.280 0.000 1.107 18 N CA 0.126 52.916 53.050 -0.433 0.000 0.869 18 N CB 0.709 38.703 38.487 -0.823 0.000 0.983 18 N HN -0.027 nan 8.380 nan 0.000 0.487 19 L N 1.435 122.527 121.223 -0.220 0.000 2.282 19 L HA 0.267 4.606 4.340 -0.002 0.000 0.288 19 L C 0.146 176.960 176.870 -0.094 0.000 1.033 19 L CA -0.565 54.198 54.840 -0.128 0.000 0.807 19 L CB 1.368 43.370 42.059 -0.095 0.000 1.209 19 L HN 0.118 nan 8.230 nan 0.000 0.423 20 E N 1.908 122.066 120.200 -0.070 0.000 2.437 20 E HA -0.090 4.259 4.350 -0.002 0.000 0.263 20 E C 0.860 177.435 176.600 -0.042 0.000 1.030 20 E CA 0.418 56.787 56.400 -0.052 0.000 0.934 20 E CB 0.678 30.355 29.700 -0.039 0.000 0.943 20 E HN 0.650 nan 8.360 nan 0.000 0.444 21 K N 1.363 121.741 120.400 -0.036 0.000 2.283 21 K HA -0.121 4.198 4.320 -0.002 0.000 0.202 21 K C 1.293 177.880 176.600 -0.021 0.000 1.048 21 K CA 1.857 58.126 56.287 -0.030 0.000 0.948 21 K CB -1.029 31.454 32.500 -0.028 0.000 0.742 21 K HN 0.667 nan 8.250 nan 0.000 0.458 22 N N 0.853 119.542 118.700 -0.019 0.000 2.535 22 N HA 0.372 5.111 4.740 -0.002 0.000 0.294 22 N C -0.096 175.408 175.510 -0.011 0.000 1.408 22 N CA 0.041 53.084 53.050 -0.013 0.000 0.927 22 N CB 0.341 38.821 38.487 -0.012 0.000 1.276 22 N HN 0.311 nan 8.380 nan 0.000 0.505 23 S N 0.539 116.232 115.700 -0.012 0.000 2.585 23 S HA 0.410 4.879 4.470 -0.002 0.000 0.273 23 S C 1.178 175.777 174.600 -0.003 0.000 1.339 23 S CA -0.132 58.063 58.200 -0.009 0.000 1.028 23 S CB 0.905 64.098 63.200 -0.012 0.000 0.906 23 S HN 0.791 nan 8.310 nan 0.000 0.528 24 T N 0.238 114.792 114.554 -0.001 0.000 2.788 24 T HA 0.317 4.666 4.350 -0.002 0.000 0.287 24 T C 1.013 175.716 174.700 0.005 0.000 1.007 24 T CA -0.647 61.455 62.100 0.002 0.000 1.005 24 T CB 0.448 69.318 68.868 0.002 0.000 1.012 24 T HN 0.525 nan 8.240 nan 0.000 0.530 25 K N 0.550 120.954 120.400 0.006 0.000 2.097 25 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 25 K C 3.169 179.775 176.600 0.009 0.000 1.049 25 K CA 1.569 57.861 56.287 0.008 0.000 0.933 25 K CB -0.727 31.777 32.500 0.007 0.000 0.717 25 K HN 0.774 nan 8.250 nan 0.000 0.442 26 Q N 1.750 121.554 119.800 0.008 0.000 2.061 26 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 26 Q C 1.856 177.864 176.000 0.013 0.000 0.984 26 Q CA 2.059 57.867 55.803 0.010 0.000 0.846 26 Q CB -0.758 27.985 28.738 0.008 0.000 0.902 26 Q HN 0.533 nan 8.270 nan 0.000 0.421 27 E N -0.157 120.050 120.200 0.011 0.000 2.110 27 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 27 E C 2.063 178.673 176.600 0.018 0.000 0.988 27 E CA 1.067 57.475 56.400 0.012 0.000 0.804 27 E CB -0.173 29.530 29.700 0.004 0.000 0.745 27 E HN 0.716 nan 8.360 nan 0.000 0.458 28 I N 0.600 121.180 120.570 0.016 0.000 2.252 28 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 28 I C 2.375 178.512 176.117 0.033 0.000 1.102 28 I CA 0.433 61.747 61.300 0.023 0.000 1.385 28 I CB -0.145 37.866 38.000 0.019 0.000 1.064 28 I HN 0.168 nan 8.210 nan 0.000 0.414 29 L N 1.384 122.622 121.223 0.025 0.000 2.042 29 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 29 L C 2.540 179.432 176.870 0.037 0.000 1.076 29 L CA 2.243 57.098 54.840 0.024 0.000 0.749 29 L CB -0.923 41.145 42.059 0.014 0.000 0.893 29 L HN 0.199 nan 8.230 nan 0.000 0.432 30 A N -0.601 122.243 122.820 0.040 0.000 1.902 30 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 30 A C 2.450 180.085 177.584 0.085 0.000 1.181 30 A CA 1.873 53.942 52.037 0.054 0.000 0.623 30 A CB -1.157 17.871 19.000 0.046 0.000 0.818 30 A HN 0.596 nan 8.150 nan 0.000 0.443 31 A N -0.332 122.541 122.820 0.089 0.000 1.873 31 A HA -0.028 4.291 4.320 -0.002 0.000 0.215 31 A C 2.172 179.867 177.584 0.186 0.000 1.186 31 A CA 1.421 53.543 52.037 0.141 0.000 0.616 31 A CB -0.642 18.411 19.000 0.089 0.000 0.823 31 A HN 0.459 nan 8.150 nan 0.000 0.442 32 L N -0.458 120.841 121.223 0.126 0.000 2.043 32 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 32 L C 2.368 179.296 176.870 0.098 0.000 1.075 32 L CA 1.718 56.626 54.840 0.114 0.000 0.752 32 L CB -0.424 41.671 42.059 0.060 0.000 0.891 32 L HN 0.500 nan 8.230 nan 0.000 0.432 33 E N -0.560 119.688 120.200 0.080 0.000 2.481 33 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 33 E C 2.017 178.661 176.600 0.073 0.000 1.047 33 E CA 0.806 57.241 56.400 0.059 0.000 0.867 33 E CB 0.123 29.846 29.700 0.038 0.000 0.858 33 E HN 0.489 nan 8.360 nan 0.000 0.513 34 K N 0.562 121.039 120.400 0.129 0.000 2.370 34 K HA 0.185 4.504 4.320 -0.002 0.000 0.194 34 K C 1.979 178.697 176.600 0.196 0.000 1.070 34 K CA 0.541 56.928 56.287 0.167 0.000 0.998 34 K CB -0.532 32.136 32.500 0.280 0.000 0.911 34 K HN 0.165 nan 8.250 nan 0.000 0.533 35 G N 0.852 109.769 108.800 0.194 0.000 2.469 35 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.219 35 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.219 35 G C 1.894 176.701 174.900 -0.154 0.000 1.150 35 G CA 1.392 46.496 45.100 0.007 0.000 0.763 35 G HN 0.549 nan 8.290 nan 0.000 0.561 36 c N 1.309 119.886 118.600 -0.038 0.000 2.411 36 c HA -0.054 4.515 4.570 -0.002 0.000 0.279 36 c C 3.436 177.464 174.090 -0.103 0.000 1.288 36 c CA 1.464 57.770 56.329 -0.038 0.000 1.764 36 c CB -0.947 41.575 42.510 0.021 0.000 1.974 36 c HN 0.617 nan 8.230 nan 0.000 0.498 37 S N -0.069 115.520 115.700 -0.185 0.000 2.507 37 S HA -0.038 4.431 4.470 -0.002 0.000 0.235 37 S C 1.167 175.464 174.600 -0.505 0.000 0.988 37 S CA 1.129 59.127 58.200 -0.336 0.000 0.944 37 S CB -0.645 62.295 63.200 -0.435 0.000 0.762 37 S HN 0.579 nan 8.310 nan 0.000 0.526 38 F N 0.396 120.196 119.950 -0.250 0.000 2.721 38 F HA 0.509 5.035 4.527 -0.002 0.000 0.301 38 F C 0.645 176.312 175.800 -0.221 0.000 1.096 38 F CA -0.733 57.101 58.000 -0.276 0.000 1.308 38 F CB -0.062 38.625 39.000 -0.522 0.000 1.086 38 F HN 0.133 nan 8.300 nan 0.000 0.587 39 L N 0.734 121.917 121.223 -0.068 0.000 2.466 39 L HA 0.301 4.639 4.340 -0.002 0.000 0.257 39 L C -1.917 174.969 176.870 0.027 0.000 1.189 39 L CA -1.896 52.923 54.840 -0.035 0.000 0.813 39 L CB -0.374 41.655 42.059 -0.049 0.000 1.118 39 L HN -0.223 nan 8.230 nan 0.000 0.471 40 P HA -0.012 nan 4.420 nan 0.000 0.266 40 P C 0.072 177.464 177.300 0.154 0.000 1.195 40 P CA 0.025 63.200 63.100 0.125 0.000 0.768 40 P CB 0.440 32.254 31.700 0.189 0.000 0.838 41 D N 4.346 124.796 120.400 0.084 0.000 2.154 41 D HA -0.206 4.433 4.640 -0.002 0.000 0.190 41 D C -0.789 175.539 176.300 0.047 0.000 1.003 41 D CA 2.200 56.228 54.000 0.047 0.000 0.849 41 D CB -1.367 39.446 40.800 0.022 0.000 0.942 41 D HN 0.350 nan 8.370 nan 0.000 0.446 42 P HA -0.109 nan 4.420 nan 0.000 0.223 42 P C 0.537 177.744 177.300 -0.155 0.000 1.144 42 P CA 1.054 64.102 63.100 -0.087 0.000 0.783 42 P CB -0.172 31.428 31.700 -0.167 0.000 0.771 43 Y N -0.697 119.604 120.300 0.002 0.000 2.523 43 Y HA 0.044 4.593 4.550 -0.002 0.000 0.279 43 Y C 2.440 178.354 175.900 0.022 0.000 1.139 43 Y CA 0.492 58.599 58.100 0.011 0.000 1.296 43 Y CB -0.440 38.023 38.460 0.005 0.000 1.045 43 Y HN 0.004 nan 8.280 nan 0.000 0.538 44 Q N 0.257 120.133 119.800 0.128 0.000 2.002 44 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 44 Q C 1.975 178.023 176.000 0.081 0.000 0.988 44 Q CA 1.293 57.145 55.803 0.082 0.000 0.843 44 Q CB -0.073 28.683 28.738 0.029 0.000 0.908 44 Q HN 0.215 nan 8.270 nan 0.000 0.420 45 K N 0.816 121.255 120.400 0.065 0.000 2.097 45 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 45 K C 1.931 178.605 176.600 0.125 0.000 1.050 45 K CA 1.117 57.447 56.287 0.072 0.000 0.938 45 K CB -0.263 32.265 32.500 0.048 0.000 0.718 45 K HN 0.339 nan 8.250 nan 0.000 0.442 46 Q N 0.377 120.265 119.800 0.147 0.000 2.079 46 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 46 Q C 2.329 178.523 176.000 0.324 0.000 0.974 46 Q CA 1.614 57.564 55.803 0.245 0.000 0.840 46 Q CB -0.197 28.657 28.738 0.193 0.000 0.898 46 Q HN 0.338 nan 8.270 nan 0.000 0.430 47 c N 1.136 119.889 118.600 0.255 0.000 2.429 47 c HA -0.155 4.414 4.570 -0.002 0.000 0.277 47 c C 2.119 176.334 174.090 0.207 0.000 1.262 47 c CA 1.317 57.795 56.329 0.248 0.000 1.733 47 c CB -0.989 41.625 42.510 0.174 0.000 2.010 47 c HN 0.612 nan 8.230 nan 0.000 0.483 48 D N -0.284 120.199 120.400 0.138 0.000 2.123 48 D HA -0.191 4.448 4.640 -0.002 0.000 0.196 48 D C 2.152 178.497 176.300 0.074 0.000 0.992 48 D CA 1.517 55.567 54.000 0.083 0.000 0.833 48 D CB -0.685 40.151 40.800 0.060 0.000 0.954 48 D HN 0.718 nan 8.370 nan 0.000 0.455 49 Q N -0.627 119.250 119.800 0.128 0.000 2.050 49 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 49 Q C 2.185 178.170 176.000 -0.024 0.000 0.980 49 Q CA 0.943 56.818 55.803 0.121 0.000 0.840 49 Q CB -0.242 28.659 28.738 0.271 0.000 0.898 49 Q HN 0.241 nan 8.270 nan 0.000 0.424 50 F N 0.521 120.321 119.950 -0.250 0.000 2.095 50 F HA -0.240 4.285 4.527 -0.002 0.000 0.298 50 F C 1.889 177.567 175.800 -0.202 0.000 1.104 50 F CA 1.575 59.225 58.000 -0.583 0.000 1.232 50 F CB -0.620 38.111 39.000 -0.449 0.000 0.987 50 F HN -0.083 nan 8.300 nan 0.000 0.475 51 V N 0.821 120.543 119.914 -0.321 0.000 2.287 51 V HA -0.320 3.798 4.120 -0.002 0.000 0.248 51 V C 2.827 178.780 176.094 -0.234 0.000 1.053 51 V CA 1.919 64.029 62.300 -0.317 0.000 1.027 51 V CB -1.700 30.072 31.823 -0.085 0.000 0.646 51 V HN 0.533 nan 8.190 nan 0.000 0.447 52 A N -0.410 122.323 122.820 -0.144 0.000 1.908 52 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 52 A C 2.161 179.657 177.584 -0.147 0.000 1.181 52 A CA 2.086 54.059 52.037 -0.107 0.000 0.627 52 A CB -0.445 18.522 19.000 -0.054 0.000 0.818 52 A HN 0.663 nan 8.150 nan 0.000 0.445 53 E N -2.521 117.563 120.200 -0.193 0.000 2.299 53 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 53 E C 0.654 177.019 176.600 -0.392 0.000 0.998 53 E CA 0.834 57.087 56.400 -0.244 0.000 0.851 53 E CB -0.023 29.552 29.700 -0.210 0.000 0.795 53 E HN 0.823 nan 8.360 nan 0.000 0.492 54 Y N -0.034 119.996 120.300 -0.449 0.000 2.500 54 Y HA 0.161 4.710 4.550 -0.003 0.000 0.246 54 Y C 1.770 177.475 175.900 -0.325 0.000 1.146 54 Y CA -0.325 57.523 58.100 -0.421 0.000 1.230 54 Y CB 0.629 38.674 38.460 -0.692 0.000 1.214 54 Y HN -0.036 nan 8.280 nan 0.000 0.526 55 E N 1.110 121.210 120.200 -0.165 0.000 2.070 55 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 55 E C -0.813 175.745 176.600 -0.070 0.000 1.004 55 E CA 1.723 58.052 56.400 -0.119 0.000 0.805 55 E CB -0.523 29.117 29.700 -0.100 0.000 0.744 55 E HN 0.311 nan 8.360 nan 0.000 0.451 56 P HA -0.182 nan 4.420 nan 0.000 0.215 56 P C 1.656 178.941 177.300 -0.025 0.000 1.157 56 P CA 1.988 65.060 63.100 -0.045 0.000 0.868 56 P CB -0.206 31.461 31.700 -0.055 0.000 0.788 57 V N -3.236 116.666 119.914 -0.020 0.000 2.515 57 V HA -0.179 3.940 4.120 -0.002 0.000 0.250 57 V C 2.265 178.378 176.094 0.032 0.000 1.058 57 V CA 1.434 63.743 62.300 0.016 0.000 1.064 57 V CB -1.859 29.991 31.823 0.045 0.000 0.675 57 V HN -0.012 nan 8.190 nan 0.000 0.461 58 L N -0.382 120.853 121.223 0.021 0.000 2.012 58 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 58 L C 2.645 179.530 176.870 0.024 0.000 1.073 58 L CA 2.144 56.997 54.840 0.022 0.000 0.748 58 L CB -0.450 41.598 42.059 -0.018 0.000 0.891 58 L HN 0.244 nan 8.230 nan 0.000 0.431 59 I N -0.750 119.826 120.570 0.010 0.000 2.226 59 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 59 I C 2.575 178.704 176.117 0.019 0.000 1.100 59 I CA 1.034 62.342 61.300 0.013 0.000 1.374 59 I CB -0.217 37.785 38.000 0.004 0.000 1.057 59 I HN 0.230 nan 8.210 nan 0.000 0.413 60 E N 0.323 120.535 120.200 0.019 0.000 2.106 60 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 60 E C 2.215 178.837 176.600 0.038 0.000 0.984 60 E CA 1.224 57.638 56.400 0.024 0.000 0.806 60 E CB -0.203 29.509 29.700 0.019 0.000 0.750 60 E HN 0.539 nan 8.360 nan 0.000 0.458 61 I N 0.245 120.843 120.570 0.048 0.000 2.406 61 I HA -0.152 4.017 4.170 -0.002 0.000 0.249 61 I C 1.998 178.159 176.117 0.074 0.000 1.122 61 I CA 0.472 61.814 61.300 0.070 0.000 1.431 61 I CB 0.140 38.186 38.000 0.076 0.000 1.087 61 I HN 0.028 nan 8.210 nan 0.000 0.424 62 L N 0.329 121.587 121.223 0.058 0.000 2.291 62 L HA -0.121 4.218 4.340 -0.002 0.000 0.214 62 L C 2.478 179.371 176.870 0.039 0.000 1.120 62 L CA 0.864 55.735 54.840 0.053 0.000 0.799 62 L CB -0.559 41.527 42.059 0.046 0.000 0.925 62 L HN 0.280 nan 8.230 nan 0.000 0.446 63 V N -3.251 116.683 119.914 0.033 0.000 2.626 63 V HA -0.173 3.946 4.120 -0.002 0.000 0.252 63 V C 1.868 177.978 176.094 0.026 0.000 1.067 63 V CA 1.448 63.763 62.300 0.024 0.000 1.081 63 V CB -0.566 31.268 31.823 0.018 0.000 0.686 63 V HN 0.485 nan 8.190 nan 0.000 0.468 64 E N 0.317 120.541 120.200 0.040 0.000 2.140 64 E HA 0.336 4.685 4.350 -0.002 0.000 0.191 64 E C 0.454 177.078 176.600 0.040 0.000 0.973 64 E CA 0.982 57.407 56.400 0.041 0.000 0.829 64 E CB 1.001 30.737 29.700 0.060 0.000 0.781 64 E HN 0.460 nan 8.360 nan 0.000 0.466 65 V N 0.553 120.506 119.914 0.065 0.000 2.924 65 V HA 0.191 4.310 4.120 -0.002 0.000 0.300 65 V C -1.013 175.133 176.094 0.088 0.000 1.227 65 V CA -0.505 61.838 62.300 0.071 0.000 0.954 65 V CB 1.929 33.814 31.823 0.103 0.000 1.055 65 V HN 0.113 nan 8.190 nan 0.000 0.429 66 M N 2.823 122.460 119.600 0.062 0.000 2.347 66 M HA 0.305 4.784 4.480 -0.002 0.000 0.302 66 M C 0.132 176.468 176.300 0.060 0.000 1.051 66 M CA -0.205 55.127 55.300 0.054 0.000 0.988 66 M CB 0.436 33.048 32.600 0.019 0.000 1.475 66 M HN 0.797 nan 8.290 nan 0.000 0.530 67 D N 2.517 122.968 120.400 0.085 0.000 2.412 67 D HA 0.053 4.692 4.640 -0.002 0.000 0.257 67 D C -1.708 174.656 176.300 0.106 0.000 1.217 67 D CA -1.134 52.919 54.000 0.088 0.000 0.897 67 D CB 1.313 42.175 40.800 0.103 0.000 1.132 67 D HN -0.051 nan 8.370 nan 0.000 0.493 68 P HA -0.165 nan 4.420 nan 0.000 0.214 68 P C 1.179 178.503 177.300 0.039 0.000 1.163 68 P CA 1.034 64.159 63.100 0.040 0.000 0.889 68 P CB 0.186 31.894 31.700 0.015 0.000 0.790 69 S N -1.332 114.399 115.700 0.052 0.000 2.359 69 S HA -0.179 4.290 4.470 -0.002 0.000 0.224 69 S C 1.704 176.348 174.600 0.073 0.000 1.035 69 S CA 1.223 59.453 58.200 0.049 0.000 1.018 69 S CB -1.219 62.017 63.200 0.059 0.000 0.876 69 S HN 0.124 nan 8.310 nan 0.000 0.448 70 F N 2.301 122.253 119.950 0.003 0.000 2.113 70 F HA -0.073 4.453 4.527 -0.001 0.000 0.297 70 F C 2.165 177.977 175.800 0.019 0.000 1.103 70 F CA 0.872 58.879 58.000 0.011 0.000 1.248 70 F CB -0.550 38.456 39.000 0.010 0.000 0.999 70 F HN -0.059 nan 8.300 nan 0.000 0.475 71 V N -0.291 119.644 119.914 0.034 0.000 2.287 71 V HA -0.390 3.729 4.120 -0.002 0.000 0.248 71 V C 2.611 178.641 176.094 -0.106 0.000 1.053 71 V CA 2.072 64.352 62.300 -0.035 0.000 1.027 71 V CB -1.109 30.761 31.823 0.078 0.000 0.646 71 V HN 0.582 nan 8.190 nan 0.000 0.447 72 c N -0.660 117.898 118.600 -0.071 0.000 2.440 72 c HA -0.084 4.485 4.570 -0.002 0.000 0.278 72 c C 2.621 176.648 174.090 -0.105 0.000 1.295 72 c CA 0.873 57.153 56.329 -0.080 0.000 1.738 72 c CB -1.053 41.402 42.510 -0.092 0.000 1.987 72 c HN 0.630 nan 8.230 nan 0.000 0.492 73 L N 1.722 122.855 121.223 -0.150 0.000 1.994 73 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 73 L C 2.494 179.232 176.870 -0.219 0.000 1.071 73 L CA 2.055 56.796 54.840 -0.165 0.000 0.745 73 L CB -0.764 41.194 42.059 -0.169 0.000 0.892 73 L HN 0.255 nan 8.230 nan 0.000 0.431 74 K N -0.047 120.098 120.400 -0.426 0.000 2.057 74 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 74 K C 2.079 178.600 176.600 -0.133 0.000 1.049 74 K CA 1.965 58.025 56.287 -0.379 0.000 0.931 74 K CB -0.401 31.717 32.500 -0.637 0.000 0.714 74 K HN 0.661 nan 8.250 nan 0.000 0.440 75 I N -3.233 117.298 120.570 -0.065 0.000 3.176 75 I HA 0.122 4.291 4.170 -0.002 0.000 0.275 75 I C 0.994 177.220 176.117 0.181 0.000 1.298 75 I CA 1.022 62.373 61.300 0.086 0.000 1.445 75 I CB -0.191 37.903 38.000 0.156 0.000 1.075 75 I HN 0.353 nan 8.210 nan 0.000 0.482 76 G N 1.013 109.868 108.800 0.091 0.000 2.175 76 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.244 76 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.244 76 G C 1.040 176.041 174.900 0.168 0.000 0.982 76 G CA 0.363 45.541 45.100 0.129 0.000 0.641 76 G HN 0.715 nan 8.290 nan 0.000 0.527 77 A N -1.115 121.764 122.820 0.098 0.000 2.067 77 A HA 0.376 4.695 4.320 -0.002 0.000 0.219 77 A C 1.322 178.917 177.584 0.018 0.000 1.158 77 A CA 1.692 53.748 52.037 0.032 0.000 0.661 77 A CB -0.080 18.805 19.000 -0.190 0.000 0.801 77 A HN 1.081 nan 8.150 nan 0.000 0.452 78 c N -0.106 118.490 118.600 -0.007 0.000 2.408 78 c HA 0.513 5.082 4.570 -0.002 0.000 0.321 78 c C -1.163 172.926 174.090 -0.001 0.000 1.245 78 c CA -0.752 55.568 56.329 -0.015 0.000 1.523 78 c CB 1.653 44.140 42.510 -0.038 0.000 2.178 78 c HN 0.448 nan 8.230 nan 0.000 0.488 79 P HA -0.013 nan 4.420 nan 0.000 0.230 79 P C 0.801 178.105 177.300 0.007 0.000 1.168 79 P CA 0.700 63.807 63.100 0.012 0.000 0.793 79 P CB 0.276 31.984 31.700 0.013 0.000 0.851 80 S N 0.000 115.702 115.700 0.003 0.000 2.498 80 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 80 S CA 0.000 58.204 58.200 0.007 0.000 1.107 80 S CB 0.000 63.205 63.200 0.008 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517