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 2zbc_1_D DATA FIRST_RESID 2 DATA SEQUENCE ASAIVLINTD AGGEDEVFER LKSXSEVTEV HVVYGVYDIV VKVEADSXDK DATA SEQUENCE LKDFVTNTIR KLPKVRSTLT XIIVEGKSLV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 S N 0.515 116.207 115.700 -0.013 0.000 2.564 3 S HA 1.030 5.499 4.470 -0.002 0.000 0.274 3 S C -0.429 174.169 174.600 -0.003 0.000 1.124 3 S CA -0.041 58.151 58.200 -0.014 0.000 0.869 3 S CB 1.815 65.005 63.200 -0.016 0.000 1.105 3 S HN 2.597 nan 8.310 nan 0.000 0.472 4 A N 1.661 124.482 122.820 0.001 0.000 2.612 4 A HA 0.745 5.064 4.320 -0.002 0.000 0.293 4 A C -1.642 175.948 177.584 0.010 0.000 1.075 4 A CA -0.809 51.233 52.037 0.008 0.000 0.680 4 A CB 1.095 20.107 19.000 0.020 0.000 1.279 4 A HN 0.791 nan 8.150 nan 0.000 0.411 5 I N 1.551 122.123 120.570 0.004 0.000 2.406 5 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 5 I C -0.648 175.460 176.117 -0.014 0.000 0.999 5 I CA -0.632 60.669 61.300 0.002 0.000 1.124 5 I CB 1.251 39.248 38.000 -0.005 0.000 1.289 5 I HN 0.312 nan 8.210 nan 0.000 0.441 6 V N 6.996 126.907 119.914 -0.006 0.000 2.384 6 V HA 0.422 4.541 4.120 -0.002 0.000 0.287 6 V C 0.149 176.210 176.094 -0.054 0.000 1.020 6 V CA -0.649 61.637 62.300 -0.024 0.000 0.850 6 V CB 2.017 33.849 31.823 0.014 0.000 0.987 6 V HN 0.433 nan 8.190 nan 0.000 0.436 7 L N 6.277 127.419 121.223 -0.135 0.000 2.264 7 L HA 0.579 4.918 4.340 -0.002 0.000 0.289 7 L C -0.471 176.350 176.870 -0.082 0.000 1.044 7 L CA -0.155 54.552 54.840 -0.222 0.000 0.807 7 L CB 1.032 42.681 42.059 -0.683 0.000 1.192 7 L HN 0.477 nan 8.230 nan 0.000 0.425 8 I N 3.566 124.148 120.570 0.020 0.000 2.404 8 I HA 0.315 4.484 4.170 -0.002 0.000 0.293 8 I C -0.190 176.003 176.117 0.126 0.000 0.992 8 I CA -0.495 60.843 61.300 0.065 0.000 1.149 8 I CB 1.654 39.681 38.000 0.046 0.000 1.315 8 I HN 0.605 nan 8.210 nan 0.000 0.446 9 N N 4.082 122.855 118.700 0.122 0.000 2.430 9 N HA 0.409 5.149 4.740 -0.002 0.000 0.292 9 N C -0.479 175.065 175.510 0.057 0.000 1.051 9 N CA -0.299 52.812 53.050 0.101 0.000 0.917 9 N CB 2.366 40.911 38.487 0.097 0.000 1.164 9 N HN 0.630 nan 8.380 nan 0.000 0.484 10 T N -1.660 112.921 114.554 0.044 0.000 2.952 10 T HA 0.278 4.627 4.350 -0.002 0.000 0.286 10 T C -0.163 174.549 174.700 0.021 0.000 1.024 10 T CA -0.944 61.174 62.100 0.029 0.000 1.029 10 T CB 1.240 70.125 68.868 0.029 0.000 1.094 10 T HN 0.190 nan 8.240 nan 0.000 0.515 11 D N 1.355 121.764 120.400 0.015 0.000 2.478 11 D HA 0.322 4.961 4.640 -0.002 0.000 0.234 11 D C 0.632 176.939 176.300 0.010 0.000 1.154 11 D CA 0.261 54.267 54.000 0.011 0.000 0.874 11 D CB 0.359 41.163 40.800 0.008 0.000 1.198 11 D HN 0.940 nan 8.370 nan 0.000 0.455 12 A N 1.262 124.087 122.820 0.008 0.000 2.566 12 A HA 0.399 4.718 4.320 -0.002 0.000 0.245 12 A C 1.527 179.115 177.584 0.007 0.000 1.056 12 A CA 0.682 52.723 52.037 0.007 0.000 0.757 12 A CB -0.324 18.679 19.000 0.006 0.000 0.979 12 A HN 0.881 nan 8.150 nan 0.000 0.508 13 G N 1.583 110.386 108.800 0.006 0.000 2.199 13 G HA2 -0.134 3.826 3.960 -0.002 0.000 0.254 13 G HA3 -0.134 3.826 3.960 -0.002 0.000 0.254 13 G C 1.129 176.033 174.900 0.007 0.000 0.982 13 G CA 0.727 45.830 45.100 0.005 0.000 0.632 13 G HN 1.940 nan 8.290 nan 0.000 0.529 14 G N 0.604 109.410 108.800 0.011 0.000 3.042 14 G HA2 0.363 4.322 3.960 -0.002 0.000 0.212 14 G HA3 0.363 4.322 3.960 -0.002 0.000 0.212 14 G C 1.314 176.231 174.900 0.027 0.000 1.166 14 G CA 1.219 46.330 45.100 0.018 0.000 0.767 14 G HN 0.686 nan 8.290 nan 0.000 0.546 15 E N 1.595 121.807 120.200 0.019 0.000 2.106 15 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 15 E C 0.975 177.608 176.600 0.055 0.000 0.984 15 E CA 1.087 57.504 56.400 0.028 0.000 0.806 15 E CB -0.350 29.347 29.700 -0.006 0.000 0.750 15 E HN 0.214 nan 8.360 nan 0.000 0.458 16 D N 1.505 121.922 120.400 0.028 0.000 2.117 16 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 16 D C 1.902 178.292 176.300 0.150 0.000 0.987 16 D CA 1.292 55.331 54.000 0.065 0.000 0.829 16 D CB -0.295 40.515 40.800 0.017 0.000 0.961 16 D HN 0.444 nan 8.370 nan 0.000 0.460 17 E N 0.463 120.716 120.200 0.089 0.000 2.051 17 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 17 E C 2.053 178.699 176.600 0.077 0.000 0.991 17 E CA 0.840 57.285 56.400 0.075 0.000 0.799 17 E CB 0.185 29.910 29.700 0.041 0.000 0.748 17 E HN 0.012 nan 8.360 nan 0.000 0.449 18 V N 0.967 120.929 119.914 0.079 0.000 2.358 18 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 18 V C 2.110 178.256 176.094 0.087 0.000 1.047 18 V CA 1.878 64.215 62.300 0.061 0.000 1.035 18 V CB -0.718 31.136 31.823 0.052 0.000 0.658 18 V HN 0.365 nan 8.190 nan 0.000 0.452 19 F N 1.609 121.552 119.950 -0.012 0.000 2.091 19 F HA -0.232 4.294 4.527 -0.001 0.000 0.299 19 F C 2.508 178.301 175.800 -0.013 0.000 1.103 19 F CA 2.161 60.152 58.000 -0.014 0.000 1.228 19 F CB -0.259 38.731 39.000 -0.016 0.000 0.984 19 F HN 0.155 nan 8.300 nan 0.000 0.477 20 E N 0.421 120.638 120.200 0.028 0.000 2.085 20 E HA -0.208 4.142 4.350 -0.002 0.000 0.194 20 E C 2.338 178.859 176.600 -0.132 0.000 0.994 20 E CA 1.077 57.421 56.400 -0.093 0.000 0.801 20 E CB -0.474 29.262 29.700 0.059 0.000 0.743 20 E HN 0.411 nan 8.360 nan 0.000 0.453 21 R N 0.524 120.982 120.500 -0.071 0.000 2.081 21 R HA -0.039 4.300 4.340 -0.002 0.000 0.235 21 R C 2.639 178.888 176.300 -0.085 0.000 1.131 21 R CA 0.651 56.715 56.100 -0.060 0.000 0.960 21 R CB -0.896 29.383 30.300 -0.034 0.000 0.856 21 R HN 0.250 nan 8.270 nan 0.000 0.436 22 L N 0.532 121.684 121.223 -0.119 0.000 2.056 22 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 22 L C 2.609 179.385 176.870 -0.156 0.000 1.078 22 L CA 1.284 56.063 54.840 -0.102 0.000 0.749 22 L CB -0.425 41.578 42.059 -0.092 0.000 0.901 22 L HN 0.126 nan 8.230 nan 0.000 0.433 23 K N -0.035 120.168 120.400 -0.330 0.000 2.074 23 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 23 K C 1.022 177.513 176.600 -0.182 0.000 1.048 23 K CA 1.250 57.328 56.287 -0.348 0.000 0.926 23 K CB 0.037 32.227 32.500 -0.517 0.000 0.713 23 K HN 0.336 nan 8.250 nan 0.000 0.444 27 E N 1.861 121.859 120.200 -0.336 0.000 2.347 27 E HA 0.194 4.543 4.350 -0.002 0.000 0.196 27 E C 0.061 176.445 176.600 -0.361 0.000 1.008 27 E CA 0.742 56.838 56.400 -0.507 0.000 0.852 27 E CB 0.042 29.024 29.700 -1.196 0.000 0.783 27 E HN 0.514 nan 8.360 nan 0.000 0.505 28 V N 2.089 121.871 119.914 -0.219 0.000 2.389 28 V HA 0.016 4.135 4.120 -0.002 0.000 0.264 28 V C 1.291 177.326 176.094 -0.100 0.000 1.049 28 V CA 0.631 62.872 62.300 -0.099 0.000 0.932 28 V CB 0.925 32.732 31.823 -0.026 0.000 1.011 28 V HN 0.338 nan 8.190 nan 0.000 0.475 29 T N 1.076 115.580 114.554 -0.084 0.000 3.037 29 T HA 0.184 4.533 4.350 -0.002 0.000 0.251 29 T C 0.377 175.040 174.700 -0.063 0.000 1.079 29 T CA 0.347 62.406 62.100 -0.068 0.000 1.067 29 T CB 0.142 68.977 68.868 -0.054 0.000 0.948 29 T HN 0.785 nan 8.240 nan 0.000 0.496 30 E N -0.685 119.467 120.200 -0.080 0.000 2.390 30 E HA 0.628 4.977 4.350 -0.002 0.000 0.280 30 E C -2.124 174.338 176.600 -0.229 0.000 0.992 30 E CA -1.188 55.127 56.400 -0.142 0.000 0.790 30 E CB 2.254 31.924 29.700 -0.050 0.000 1.248 30 E HN 0.034 nan 8.360 nan 0.000 0.447 31 V N 2.462 122.122 119.914 -0.423 0.000 2.891 31 V HA 0.505 4.624 4.120 -0.002 0.000 0.304 31 V C -2.040 173.864 176.094 -0.316 0.000 1.171 31 V CA -0.291 61.835 62.300 -0.291 0.000 0.943 31 V CB 2.188 33.908 31.823 -0.171 0.000 1.037 31 V HN 0.860 nan 8.190 nan 0.000 0.427 32 H N 4.373 123.600 119.070 0.261 0.000 2.947 32 H HA 0.460 5.015 4.556 -0.002 0.000 0.354 32 H C -0.906 174.471 175.328 0.081 0.000 1.085 32 H CA -0.486 55.665 56.048 0.172 0.000 1.253 32 H CB 2.028 31.837 29.762 0.078 0.000 1.757 32 H HN 0.510 nan 8.280 nan 0.000 0.523 33 V N 3.221 123.136 119.914 0.001 0.000 2.649 33 V HA 0.291 4.410 4.120 -0.002 0.000 0.292 33 V C 0.608 176.632 176.094 -0.116 0.000 1.055 33 V CA -0.430 61.809 62.300 -0.101 0.000 1.023 33 V CB 1.311 32.961 31.823 -0.287 0.000 0.992 33 V HN 0.576 nan 8.190 nan 0.000 0.480 34 V N 1.979 121.823 119.914 -0.117 0.000 3.007 34 V HA 0.620 4.739 4.120 -0.002 0.000 0.311 34 V C -1.256 174.737 176.094 -0.168 0.000 1.120 34 V CA -1.193 61.040 62.300 -0.112 0.000 0.980 34 V CB 1.646 33.491 31.823 0.037 0.000 1.033 34 V HN 0.592 nan 8.190 nan 0.000 0.429 35 Y N 2.212 122.522 120.300 0.017 0.000 2.309 35 Y HA 0.803 5.352 4.550 -0.001 0.000 0.327 35 Y C 1.190 177.098 175.900 0.014 0.000 1.172 35 Y CA 1.464 59.569 58.100 0.008 0.000 1.280 35 Y CB 1.280 39.739 38.460 -0.003 0.000 1.234 35 Y HN 1.468 nan 8.280 nan 0.000 0.512 36 G N 0.129 109.024 108.800 0.158 0.000 2.280 36 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.277 36 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.277 36 G C -0.104 174.780 174.900 -0.027 0.000 1.288 36 G CA -0.395 44.743 45.100 0.063 0.000 1.075 36 G HN 0.635 nan 8.290 nan 0.000 0.480 37 V N -0.005 119.823 119.914 -0.142 0.000 2.759 37 V HA 0.221 4.340 4.120 -0.002 0.000 0.256 37 V C 0.771 176.549 176.094 -0.526 0.000 1.080 37 V CA 1.784 63.871 62.300 -0.355 0.000 1.101 37 V CB -0.895 30.654 31.823 -0.458 0.000 0.698 37 V HN 0.464 nan 8.190 nan 0.000 0.477 38 Y N -0.406 119.911 120.300 0.028 0.000 2.496 38 Y HA 0.483 5.032 4.550 -0.001 0.000 0.331 38 Y C 1.019 176.929 175.900 0.017 0.000 1.140 38 Y CA -1.212 56.903 58.100 0.024 0.000 1.166 38 Y CB 0.931 39.408 38.460 0.029 0.000 1.249 38 Y HN -0.029 nan 8.280 nan 0.000 0.479 39 D N 0.493 121.000 120.400 0.178 0.000 2.463 39 D HA 0.229 4.868 4.640 -0.002 0.000 0.237 39 D C -0.124 176.220 176.300 0.073 0.000 1.013 39 D CA 1.068 55.116 54.000 0.080 0.000 0.910 39 D CB 1.028 41.862 40.800 0.055 0.000 1.080 39 D HN 0.348 nan 8.370 nan 0.000 0.498 40 I N 1.046 121.682 120.570 0.110 0.000 2.607 40 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 40 I C -1.033 175.147 176.117 0.105 0.000 1.129 40 I CA -0.860 60.508 61.300 0.113 0.000 1.042 40 I CB 3.224 41.296 38.000 0.120 0.000 1.242 40 I HN -0.389 nan 8.210 nan 0.000 0.421 41 V N 6.470 126.463 119.914 0.131 0.000 2.459 41 V HA 0.583 4.702 4.120 -0.002 0.000 0.295 41 V C -0.223 175.934 176.094 0.106 0.000 1.029 41 V CA -0.655 61.710 62.300 0.109 0.000 0.874 41 V CB 2.002 33.912 31.823 0.145 0.000 0.985 41 V HN 0.420 nan 8.190 nan 0.000 0.438 42 V N 3.787 123.736 119.914 0.059 0.000 2.789 42 V HA 0.524 4.643 4.120 -0.002 0.000 0.311 42 V C -0.337 175.778 176.094 0.035 0.000 1.073 42 V CA -1.061 61.261 62.300 0.036 0.000 0.921 42 V CB 2.130 33.981 31.823 0.048 0.000 1.009 42 V HN 0.866 nan 8.190 nan 0.000 0.426 43 K N 2.489 122.899 120.400 0.017 0.000 2.235 43 K HA 0.750 5.069 4.320 -0.002 0.000 0.266 43 K C -1.459 175.138 176.600 -0.005 0.000 0.980 43 K CA -0.389 55.906 56.287 0.012 0.000 0.849 43 K CB 1.716 34.224 32.500 0.013 0.000 1.098 43 K HN 0.511 nan 8.250 nan 0.000 0.445 44 V N 4.060 123.974 119.914 -0.001 0.000 2.495 44 V HA 0.339 4.458 4.120 -0.002 0.000 0.298 44 V C -0.805 175.247 176.094 -0.069 0.000 1.031 44 V CA -0.737 61.539 62.300 -0.039 0.000 0.871 44 V CB 1.702 33.552 31.823 0.046 0.000 0.988 44 V HN 0.831 nan 8.190 nan 0.000 0.432 45 E N 3.001 123.124 120.200 -0.128 0.000 2.216 45 E HA 0.750 5.099 4.350 -0.002 0.000 0.260 45 E C -0.659 175.848 176.600 -0.154 0.000 0.880 45 E CA -0.441 55.895 56.400 -0.108 0.000 0.765 45 E CB 2.296 31.945 29.700 -0.085 0.000 1.174 45 E HN 0.828 nan 8.360 nan 0.000 0.417 46 A N 2.352 125.103 122.820 -0.116 0.000 2.430 46 A HA 0.391 4.710 4.320 -0.002 0.000 0.300 46 A C 0.087 177.628 177.584 -0.071 0.000 1.124 46 A CA -0.654 51.311 52.037 -0.121 0.000 0.766 46 A CB 1.068 20.009 19.000 -0.099 0.000 1.328 46 A HN 0.558 nan 8.150 nan 0.000 0.424 47 D N 0.337 120.700 120.400 -0.061 0.000 2.264 47 D HA 0.011 4.650 4.640 -0.002 0.000 0.208 47 D C 0.969 177.253 176.300 -0.026 0.000 0.966 47 D CA 2.010 55.986 54.000 -0.040 0.000 0.864 47 D CB 0.107 40.886 40.800 -0.035 0.000 0.933 47 D HN 0.637 nan 8.370 nan 0.000 0.499 51 K N 0.832 121.246 120.400 0.024 0.000 2.148 51 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 51 K C 1.967 178.609 176.600 0.071 0.000 1.050 51 K CA 0.624 56.933 56.287 0.036 0.000 0.942 51 K CB 0.208 32.714 32.500 0.009 0.000 0.724 51 K HN 0.015 nan 8.250 nan 0.000 0.446 52 L N 1.991 123.246 121.223 0.053 0.000 1.989 52 L HA -0.258 4.081 4.340 -0.002 0.000 0.211 52 L C 2.216 179.157 176.870 0.118 0.000 1.071 52 L CA 1.922 56.815 54.840 0.088 0.000 0.749 52 L CB -0.467 41.620 42.059 0.047 0.000 0.890 52 L HN -0.044 nan 8.230 nan 0.000 0.431 53 K N -0.115 120.326 120.400 0.069 0.000 2.020 53 K HA -0.277 4.043 4.320 -0.002 0.000 0.212 53 K C 1.982 178.616 176.600 0.057 0.000 1.050 53 K CA 2.235 58.554 56.287 0.053 0.000 0.929 53 K CB -0.846 31.673 32.500 0.031 0.000 0.714 53 K HN 0.505 nan 8.250 nan 0.000 0.443 54 D N -1.003 119.438 120.400 0.069 0.000 2.144 54 D HA -0.154 4.485 4.640 -0.002 0.000 0.200 54 D C 1.738 178.088 176.300 0.082 0.000 0.978 54 D CA 0.873 54.910 54.000 0.061 0.000 0.833 54 D CB -0.239 40.600 40.800 0.065 0.000 0.961 54 D HN 0.269 nan 8.370 nan 0.000 0.470 55 F N 0.483 120.425 119.950 -0.013 0.000 2.102 55 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 55 F C 2.188 177.978 175.800 -0.015 0.000 1.105 55 F CA 1.121 59.112 58.000 -0.016 0.000 1.239 55 F CB -0.554 38.435 39.000 -0.019 0.000 0.991 55 F HN -0.132 nan 8.300 nan 0.000 0.474 56 V N -0.373 119.524 119.914 -0.028 0.000 2.233 56 V HA -0.351 3.768 4.120 -0.002 0.000 0.247 56 V C 2.360 178.369 176.094 -0.142 0.000 1.050 56 V CA 2.547 64.781 62.300 -0.109 0.000 1.010 56 V CB -1.243 30.582 31.823 0.004 0.000 0.637 56 V HN 0.409 nan 8.190 nan 0.000 0.444 57 T N 0.113 114.622 114.554 -0.075 0.000 2.770 57 T HA -0.093 4.256 4.350 -0.002 0.000 0.263 57 T C 1.689 176.338 174.700 -0.085 0.000 1.039 57 T CA 1.492 63.553 62.100 -0.064 0.000 1.142 57 T CB -0.258 68.592 68.868 -0.029 0.000 0.868 57 T HN 0.422 nan 8.240 nan 0.000 0.435 58 N N 0.046 118.693 118.700 -0.088 0.000 2.392 58 N HA 0.093 4.832 4.740 -0.002 0.000 0.177 58 N C 1.502 176.938 175.510 -0.124 0.000 1.066 58 N CA 0.641 53.643 53.050 -0.079 0.000 0.895 58 N CB 0.325 38.790 38.487 -0.035 0.000 0.988 58 N HN 0.316 nan 8.380 nan 0.000 0.457 59 T N 0.951 115.359 114.554 -0.244 0.000 3.234 59 T HA 0.290 4.639 4.350 -0.002 0.000 0.235 59 T C 2.101 176.587 174.700 -0.357 0.000 0.971 59 T CA -0.084 61.821 62.100 -0.325 0.000 1.292 59 T CB 0.277 68.843 68.868 -0.503 0.000 0.994 59 T HN -0.059 nan 8.240 nan 0.000 0.412 60 I N 1.245 121.502 120.570 -0.523 0.000 2.163 60 I HA -0.166 4.003 4.170 -0.002 0.000 0.243 60 I C 2.462 178.468 176.117 -0.185 0.000 1.085 60 I CA 1.512 62.603 61.300 -0.349 0.000 1.347 60 I CB -0.330 37.474 38.000 -0.327 0.000 1.044 60 I HN 0.095 nan 8.210 nan 0.000 0.408 61 R N 0.603 121.008 120.500 -0.160 0.000 2.313 61 R HA 0.022 4.361 4.340 -0.002 0.000 0.199 61 R C 1.483 177.737 176.300 -0.075 0.000 0.958 61 R CA 0.377 56.421 56.100 -0.093 0.000 1.047 61 R CB 0.075 30.333 30.300 -0.069 0.000 0.955 61 R HN 0.329 nan 8.270 nan 0.000 0.481 62 K N 0.396 120.741 120.400 -0.092 0.000 2.358 62 K HA 0.180 4.499 4.320 -0.002 0.000 0.197 62 K C -0.052 176.512 176.600 -0.061 0.000 1.025 62 K CA -0.044 56.204 56.287 -0.066 0.000 1.104 62 K CB 0.554 33.017 32.500 -0.062 0.000 0.855 62 K HN 0.095 nan 8.250 nan 0.000 0.531 63 L N 3.156 124.336 121.223 -0.072 0.000 2.453 63 L HA 0.102 4.442 4.340 -0.002 0.000 0.272 63 L C -2.177 174.673 176.870 -0.032 0.000 1.182 63 L CA -1.867 52.941 54.840 -0.054 0.000 0.858 63 L CB -0.095 41.928 42.059 -0.060 0.000 1.120 63 L HN -0.209 nan 8.230 nan 0.000 0.474 64 P HA -0.011 nan 4.420 nan 0.000 0.264 64 P C -0.202 177.093 177.300 -0.007 0.000 1.183 64 P CA 0.170 63.262 63.100 -0.013 0.000 0.763 64 P CB 0.362 32.057 31.700 -0.008 0.000 0.807 65 K N -1.377 119.020 120.400 -0.004 0.000 3.547 65 K HA -0.131 4.188 4.320 -0.002 0.000 0.309 65 K C -0.315 176.287 176.600 0.004 0.000 1.324 65 K CA 0.294 56.582 56.287 0.002 0.000 0.988 65 K CB -2.159 30.345 32.500 0.008 0.000 1.261 65 K HN 0.219 nan 8.250 nan 0.000 0.444 66 V N 1.906 121.818 119.914 -0.003 0.000 2.446 66 V HA 0.021 4.140 4.120 -0.002 0.000 0.276 66 V C 1.657 177.751 176.094 0.000 0.000 1.030 66 V CA 0.602 62.901 62.300 -0.003 0.000 1.033 66 V CB 1.173 32.984 31.823 -0.019 0.000 0.993 66 V HN 0.275 nan 8.190 nan 0.000 0.477 67 R N 3.450 123.956 120.500 0.011 0.000 2.074 67 R HA 0.117 4.456 4.340 -0.002 0.000 0.218 67 R C 0.741 177.051 176.300 0.016 0.000 1.137 67 R CA 1.009 57.117 56.100 0.013 0.000 0.998 67 R CB 0.409 30.720 30.300 0.019 0.000 0.895 67 R HN 0.811 nan 8.270 nan 0.000 0.442 68 S N -0.817 114.900 115.700 0.028 0.000 2.579 68 S HA 0.466 4.935 4.470 -0.002 0.000 0.272 68 S C -0.802 173.820 174.600 0.036 0.000 1.141 68 S CA -0.575 57.645 58.200 0.033 0.000 0.843 68 S CB 2.117 65.347 63.200 0.049 0.000 1.122 68 S HN 0.250 nan 8.310 nan 0.000 0.468 69 T N -0.482 114.086 114.554 0.023 0.000 2.909 69 T HA 0.708 5.057 4.350 -0.002 0.000 0.299 69 T C -1.063 173.640 174.700 0.004 0.000 1.073 69 T CA -0.788 61.317 62.100 0.009 0.000 0.999 69 T CB 1.448 70.308 68.868 -0.012 0.000 1.098 69 T HN 0.971 nan 8.240 nan 0.000 0.477 70 L N 2.448 123.656 121.223 -0.024 0.000 2.415 70 L HA 0.571 4.911 4.340 -0.002 0.000 0.268 70 L C -0.353 176.483 176.870 -0.056 0.000 0.984 70 L CA -0.241 54.576 54.840 -0.039 0.000 0.853 70 L CB 1.471 43.489 42.059 -0.068 0.000 1.215 70 L HN 0.912 nan 8.230 nan 0.000 0.419 74 I N 4.705 125.275 120.570 0.000 0.000 2.474 74 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 74 I C 0.314 176.431 176.117 -0.000 0.000 1.048 74 I CA -0.756 60.544 61.300 -0.000 0.000 1.383 74 I CB 1.447 39.447 38.000 -0.000 0.000 1.412 74 I HN 0.179 nan 8.210 nan 0.000 0.531 75 V N 6.273 126.188 119.914 0.000 0.000 2.470 75 V HA 0.024 4.143 4.120 -0.002 0.000 0.276 75 V C 0.456 176.550 176.094 -0.000 0.000 1.040 75 V CA -0.439 61.861 62.300 0.001 0.000 1.008 75 V CB 0.220 32.044 31.823 0.001 0.000 0.990 75 V HN 0.679 nan 8.190 nan 0.000 0.477 76 E N 3.555 123.755 120.200 -0.001 0.000 2.480 76 E HA 0.322 4.671 4.350 -0.002 0.000 0.258 76 E C 1.238 177.837 176.600 -0.001 0.000 0.984 76 E CA 0.940 57.339 56.400 -0.002 0.000 0.930 76 E CB 0.441 30.140 29.700 -0.002 0.000 0.936 76 E HN 1.044 nan 8.360 nan 0.000 0.466 77 G N 3.608 112.407 108.800 -0.001 0.000 2.175 77 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.244 77 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.244 77 G C 0.297 175.197 174.900 0.000 0.000 0.982 77 G CA -0.183 44.917 45.100 -0.001 0.000 0.641 77 G HN 0.407 nan 8.290 nan 0.000 0.527 78 K N 0.586 120.986 120.400 0.001 0.000 3.206 78 K HA 0.551 4.870 4.320 -0.002 0.000 0.180 78 K C -0.496 176.105 176.600 0.002 0.000 1.088 78 K CA 0.101 56.389 56.287 0.002 0.000 0.872 78 K CB 0.907 33.408 32.500 0.002 0.000 0.976 78 K HN 0.290 nan 8.250 nan 0.000 0.564 79 S N 1.272 116.973 115.700 0.001 0.000 2.720 79 S HA 0.552 5.021 4.470 -0.002 0.000 0.278 79 S C -1.937 172.664 174.600 0.002 0.000 1.172 79 S CA -0.675 57.526 58.200 0.002 0.000 1.019 79 S CB 0.622 63.822 63.200 0.000 0.000 1.049 79 S HN 0.308 nan 8.310 nan 0.000 0.483 80 L N 5.912 127.137 121.223 0.004 0.000 2.409 80 L HA 0.794 5.133 4.340 -0.002 0.000 0.272 80 L C -1.546 175.328 176.870 0.006 0.000 0.980 80 L CA -0.407 54.436 54.840 0.004 0.000 0.826 80 L CB 1.935 43.996 42.059 0.004 0.000 1.268 80 L HN 0.435 nan 8.230 nan 0.000 0.407 81 V N 5.445 125.363 119.914 0.006 0.000 2.376 81 V HA 0.470 4.589 4.120 -0.002 0.000 0.287 81 V C 0.258 176.357 176.094 0.008 0.000 1.015 81 V CA -0.863 61.442 62.300 0.009 0.000 0.834 81 V CB 1.314 33.142 31.823 0.009 0.000 1.001 81 V HN 0.744 nan 8.190 nan 0.000 0.428 82 K N 0.000 120.405 120.400 0.009 0.000 0.000 82 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 82 K CA 0.000 56.291 56.287 0.008 0.000 0.000 82 K CB 0.000 32.505 32.500 0.008 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000