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 3ofc_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N -0.640 119.931 120.570 0.001 0.000 4.922 2 I HA 0.345 4.515 4.170 -0.000 0.000 0.331 2 I C -0.152 175.965 176.117 -0.000 0.000 1.260 2 I CA 0.181 61.481 61.300 0.000 0.000 1.366 2 I CB 0.443 38.443 38.000 -0.001 0.000 1.386 2 I HN 0.409 nan 8.210 nan 0.000 0.483 3 R N 1.937 122.436 120.500 -0.000 0.000 2.533 3 R HA 0.506 4.846 4.340 -0.000 0.000 0.288 3 R C -0.712 175.589 176.300 0.000 0.000 1.039 3 R CA -0.592 55.507 56.100 -0.001 0.000 0.909 3 R CB 2.177 32.475 30.300 -0.003 0.000 1.195 3 R HN -0.129 nan 8.270 nan 0.000 0.438 4 E N 2.102 122.303 120.200 0.001 0.000 2.418 4 E HA -0.058 4.292 4.350 -0.000 0.000 0.261 4 E C 0.475 177.078 176.600 0.004 0.000 1.070 4 E CA 0.240 56.642 56.400 0.003 0.000 0.931 4 E CB 0.910 30.613 29.700 0.004 0.000 0.954 4 E HN 0.727 nan 8.360 nan 0.000 0.439 5 E N 2.666 122.869 120.200 0.006 0.000 2.267 5 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 5 E C 1.641 178.246 176.600 0.009 0.000 0.998 5 E CA 0.878 57.284 56.400 0.009 0.000 0.830 5 E CB 0.214 29.922 29.700 0.012 0.000 0.751 5 E HN 0.370 nan 8.360 nan 0.000 0.491 6 R N 0.164 120.669 120.500 0.008 0.000 2.082 6 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 6 R C 2.485 178.788 176.300 0.006 0.000 1.136 6 R CA 1.450 57.554 56.100 0.007 0.000 0.935 6 R CB -0.712 29.592 30.300 0.006 0.000 0.842 6 R HN 0.150 nan 8.270 nan 0.000 0.430 7 L N 1.422 122.647 121.223 0.004 0.000 2.633 7 L HA 0.008 4.348 4.340 -0.000 0.000 0.235 7 L C 1.080 177.950 176.870 -0.001 0.000 1.163 7 L CA 1.233 56.074 54.840 0.001 0.000 0.859 7 L CB -0.022 42.037 42.059 -0.000 0.000 0.973 7 L HN 0.166 nan 8.230 nan 0.000 0.451 8 L N 0.934 122.157 121.223 0.000 0.000 2.682 8 L HA 0.020 4.360 4.340 -0.000 0.000 0.240 8 L C 0.891 177.761 176.870 0.000 0.000 1.178 8 L CA 0.283 55.120 54.840 -0.004 0.000 0.970 8 L CB -1.012 41.046 42.059 -0.002 0.000 1.179 8 L HN 0.543 nan 8.230 nan 0.000 0.435 9 K N 0.120 120.523 120.400 0.004 0.000 3.001 9 K HA 0.178 4.498 4.320 -0.000 0.000 0.257 9 K C 0.765 177.366 176.600 0.002 0.000 1.290 9 K CA -0.062 56.231 56.287 0.009 0.000 1.252 9 K CB 0.053 32.560 32.500 0.011 0.000 1.656 9 K HN 0.109 nan 8.250 nan 0.000 0.351 10 V N -2.453 117.456 119.914 -0.009 0.000 3.432 10 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 10 V C 0.111 176.192 176.094 -0.021 0.000 1.464 10 V CA -0.456 61.837 62.300 -0.012 0.000 1.046 10 V CB -0.142 31.670 31.823 -0.019 0.000 0.887 10 V HN 0.381 nan 8.190 nan 0.000 0.441 11 L N 2.076 123.280 121.223 -0.032 0.000 2.302 11 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 11 L C 1.443 178.322 176.870 0.014 0.000 1.090 11 L CA -0.292 54.522 54.840 -0.044 0.000 0.866 11 L CB 0.979 42.964 42.059 -0.124 0.000 1.244 11 L HN 0.199 nan 8.230 nan 0.000 0.435 12 R N 2.193 122.707 120.500 0.022 0.000 2.140 12 R HA 0.324 4.664 4.340 -0.000 0.000 0.213 12 R C 0.216 176.537 176.300 0.036 0.000 1.059 12 R CA 0.343 56.460 56.100 0.028 0.000 1.000 12 R CB 0.583 30.894 30.300 0.019 0.000 0.910 12 R HN 0.649 nan 8.270 nan 0.000 0.455 13 A N 1.100 123.952 122.820 0.053 0.000 2.590 13 A HA 0.439 4.759 4.320 -0.000 0.000 0.296 13 A C -2.817 174.827 177.584 0.101 0.000 1.050 13 A CA -1.186 50.886 52.037 0.059 0.000 0.697 13 A CB 1.753 20.756 19.000 0.005 0.000 1.277 13 A HN -0.158 nan 8.150 nan 0.000 0.411 14 P HA 0.210 nan 4.420 nan 0.000 0.274 14 P C -0.593 176.792 177.300 0.142 0.000 1.231 14 P CA 0.268 63.449 63.100 0.135 0.000 0.790 14 P CB 0.710 32.472 31.700 0.104 0.000 0.951 15 H N 1.453 120.554 119.070 0.052 0.000 2.579 15 H HA 0.230 4.786 4.556 -0.000 0.000 0.289 15 H C -0.311 175.044 175.328 0.046 0.000 1.270 15 H CA -0.418 55.656 56.048 0.042 0.000 1.060 15 H CB -1.278 28.542 29.762 0.098 0.000 1.554 15 H HN -0.076 nan 8.280 nan 0.000 0.515 16 V N 2.180 122.065 119.914 -0.048 0.000 2.427 16 V HA 0.035 4.155 4.120 -0.000 0.000 0.240 16 V C -0.163 175.834 176.094 -0.162 0.000 1.128 16 V CA 0.754 63.014 62.300 -0.067 0.000 1.262 16 V CB -1.344 30.463 31.823 -0.027 0.000 1.277 16 V HN 0.619 nan 8.190 nan 0.000 0.482 17 S N 2.911 118.474 115.700 -0.228 0.000 2.605 17 S HA 0.555 5.025 4.470 -0.000 0.000 0.279 17 S C -0.752 173.764 174.600 -0.140 0.000 1.166 17 S CA -0.879 57.159 58.200 -0.270 0.000 0.975 17 S CB 1.848 64.683 63.200 -0.608 0.000 1.111 17 S HN 0.771 nan 8.310 nan 0.000 0.465 18 E N 1.846 122.012 120.200 -0.057 0.000 7.832 18 E HA -0.175 4.175 4.350 -0.000 0.000 0.464 18 E C 0.501 177.117 176.600 0.026 0.000 0.594 18 E CA 0.848 57.249 56.400 0.002 0.000 1.043 18 E CB -0.158 29.564 29.700 0.037 0.000 0.978 18 E HN 0.793 nan 8.360 nan 0.000 0.263 19 K N 2.495 122.914 120.400 0.031 0.000 2.144 19 K HA -0.246 4.073 4.320 -0.000 0.000 0.209 19 K C 1.876 178.512 176.600 0.061 0.000 1.047 19 K CA 1.993 58.303 56.287 0.038 0.000 0.927 19 K CB -0.420 32.099 32.500 0.031 0.000 0.716 19 K HN 0.502 nan 8.250 nan 0.000 0.454 20 A N 1.976 124.846 122.820 0.084 0.000 1.863 20 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 20 A C 2.459 180.137 177.584 0.157 0.000 1.233 20 A CA 2.869 54.980 52.037 0.125 0.000 0.655 20 A CB -1.459 17.646 19.000 0.175 0.000 0.839 20 A HN 0.477 nan 8.150 nan 0.000 0.454 21 S N -1.043 114.768 115.700 0.185 0.000 2.372 21 S HA -0.233 4.236 4.470 -0.000 0.000 0.227 21 S C 2.118 176.798 174.600 0.134 0.000 1.044 21 S CA 3.033 61.353 58.200 0.201 0.000 1.050 21 S CB -0.932 62.360 63.200 0.153 0.000 0.901 21 S HN 0.979 nan 8.310 nan 0.000 0.447 22 T N -1.215 113.390 114.554 0.085 0.000 2.976 22 T HA 0.388 4.738 4.350 -0.000 0.000 0.257 22 T C 2.028 176.758 174.700 0.050 0.000 1.051 22 T CA 0.986 63.121 62.100 0.059 0.000 1.141 22 T CB -0.828 68.062 68.868 0.037 0.000 0.881 22 T HN 0.472 nan 8.240 nan 0.000 0.461 23 A N 1.833 124.681 122.820 0.047 0.000 1.883 23 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 23 A C 2.261 179.865 177.584 0.033 0.000 1.186 23 A CA 1.967 54.024 52.037 0.034 0.000 0.624 23 A CB -0.864 18.154 19.000 0.029 0.000 0.822 23 A HN 0.524 nan 8.150 nan 0.000 0.444 24 M N -0.549 119.079 119.600 0.047 0.000 2.682 24 M HA 0.053 4.533 4.480 -0.000 0.000 0.235 24 M C 1.182 177.513 176.300 0.052 0.000 1.114 24 M CA 1.442 56.762 55.300 0.033 0.000 1.053 24 M CB -0.156 32.458 32.600 0.023 0.000 1.599 24 M HN 0.492 nan 8.290 nan 0.000 0.520 25 E N -0.387 119.848 120.200 0.057 0.000 2.399 25 E HA 0.092 4.442 4.350 -0.000 0.000 0.205 25 E C -0.090 176.533 176.600 0.039 0.000 0.906 25 E CA 0.504 56.939 56.400 0.057 0.000 0.998 25 E CB 0.345 30.086 29.700 0.069 0.000 1.002 25 E HN 0.060 nan 8.360 nan 0.000 0.501 26 K N 1.184 121.603 120.400 0.032 0.000 2.278 26 K HA 0.287 4.607 4.320 -0.000 0.000 0.237 26 K C -0.746 175.864 176.600 0.017 0.000 1.229 26 K CA -0.096 56.204 56.287 0.022 0.000 1.155 26 K CB -0.220 32.291 32.500 0.019 0.000 1.590 26 K HN 0.054 nan 8.250 nan 0.000 0.290 27 S N 2.009 117.719 115.700 0.017 0.000 4.420 27 S HA -0.074 4.395 4.470 -0.000 0.000 0.128 27 S C -0.540 174.068 174.600 0.014 0.000 0.793 27 S CA -0.003 58.203 58.200 0.010 0.000 0.941 27 S CB -1.491 61.711 63.200 0.003 0.000 0.526 27 S HN 0.868 nan 8.310 nan 0.000 0.825 28 N N 0.796 119.507 118.700 0.019 0.000 3.733 28 N HA -0.231 4.509 4.740 -0.000 0.000 0.228 28 N C -0.105 175.429 175.510 0.040 0.000 0.875 28 N CA 1.864 54.928 53.050 0.024 0.000 0.959 28 N CB -1.882 36.613 38.487 0.013 0.000 0.790 28 N HN 2.179 nan 8.380 nan 0.000 0.647 29 T N -1.685 112.897 114.554 0.047 0.000 0.544 29 T HA -0.208 4.141 4.350 -0.000 0.000 0.774 29 T C -0.326 174.442 174.700 0.113 0.000 0.992 29 T CA 0.729 62.874 62.100 0.074 0.000 4.076 29 T CB -0.575 68.327 68.868 0.057 0.000 2.302 29 T HN 1.373 nan 8.240 nan 0.000 0.398 30 I N 4.966 125.622 120.570 0.143 0.000 2.569 30 I HA 0.742 4.912 4.170 -0.000 0.000 0.290 30 I C -0.548 175.677 176.117 0.181 0.000 1.088 30 I CA -1.048 60.347 61.300 0.157 0.000 1.047 30 I CB 1.827 39.913 38.000 0.142 0.000 1.237 30 I HN 0.864 nan 8.210 nan 0.000 0.421 31 V N 8.543 128.572 119.914 0.192 0.000 2.581 31 V HA 0.818 4.938 4.120 -0.000 0.000 0.303 31 V C -1.281 174.889 176.094 0.127 0.000 1.041 31 V CA -0.349 62.026 62.300 0.126 0.000 0.907 31 V CB 1.735 33.611 31.823 0.090 0.000 0.994 31 V HN 0.769 nan 8.190 nan 0.000 0.442 32 L N 2.386 123.650 121.223 0.069 0.000 2.641 32 L HA 0.551 4.890 4.340 -0.000 0.000 0.261 32 L C -0.598 176.338 176.870 0.111 0.000 0.926 32 L CA -1.014 53.897 54.840 0.119 0.000 0.917 32 L CB 1.706 43.826 42.059 0.101 0.000 1.361 32 L HN 0.737 nan 8.230 nan 0.000 0.417 33 K N 2.838 123.343 120.400 0.174 0.000 2.405 33 K HA 0.257 4.577 4.320 -0.000 0.000 0.273 33 K C -0.475 176.198 176.600 0.122 0.000 1.116 33 K CA 0.200 56.624 56.287 0.229 0.000 1.155 33 K CB 0.343 32.852 32.500 0.015 0.000 0.858 33 K HN 0.648 nan 8.250 nan 0.000 0.477 34 V N 2.359 122.342 119.914 0.115 0.000 2.409 34 V HA 0.646 4.766 4.120 -0.000 0.000 0.290 34 V C 0.417 176.542 176.094 0.050 0.000 1.017 34 V CA -0.226 62.102 62.300 0.047 0.000 0.841 34 V CB 0.392 32.215 31.823 0.000 0.000 1.003 34 V HN 1.093 nan 8.190 nan 0.000 0.426 35 A N 4.158 127.005 122.820 0.044 0.000 5.649 35 A HA -0.228 4.092 4.320 -0.000 0.000 0.334 35 A C 1.371 178.987 177.584 0.053 0.000 1.768 35 A CA 1.992 54.052 52.037 0.038 0.000 0.782 35 A CB -1.265 17.745 19.000 0.016 0.000 1.376 35 A HN 1.267 nan 8.150 nan 0.000 0.413 36 K N -1.807 118.611 120.400 0.030 0.000 2.596 36 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 36 K C 0.043 176.646 176.600 0.005 0.000 1.638 36 K CA 0.992 57.294 56.287 0.025 0.000 1.022 36 K CB 0.245 32.766 32.500 0.034 0.000 1.382 36 K HN 0.684 nan 8.250 nan 0.000 0.622 37 D N 0.263 120.664 120.400 0.002 0.000 3.194 37 D HA 0.221 4.861 4.640 -0.000 0.000 0.290 37 D C 1.013 177.307 176.300 -0.010 0.000 1.280 37 D CA 0.856 54.853 54.000 -0.005 0.000 1.058 37 D CB -0.414 40.385 40.800 -0.002 0.000 1.241 37 D HN 0.133 nan 8.370 nan 0.000 0.421 38 A N 0.105 122.919 122.820 -0.010 0.000 6.152 38 A HA -0.210 4.110 4.320 -0.000 0.000 0.308 38 A C 0.722 178.297 177.584 -0.016 0.000 1.919 38 A CA 2.064 54.091 52.037 -0.015 0.000 0.811 38 A CB -1.319 17.669 19.000 -0.020 0.000 1.220 38 A HN 0.364 nan 8.150 nan 0.000 0.409 39 T N -1.205 113.338 114.554 -0.018 0.000 4.255 39 T HA 0.299 4.649 4.350 -0.000 0.000 0.316 39 T C 0.631 175.322 174.700 -0.015 0.000 0.884 39 T CA 0.901 62.992 62.100 -0.015 0.000 0.826 39 T CB -0.308 68.552 68.868 -0.013 0.000 1.094 39 T HN 1.119 nan 8.240 nan 0.000 0.665 40 K N 1.117 121.506 120.400 -0.018 0.000 11.046 40 K HA -0.367 3.953 4.320 -0.000 0.000 0.528 40 K C 1.977 178.566 176.600 -0.017 0.000 0.384 40 K CA 1.953 58.231 56.287 -0.015 0.000 1.939 40 K CB -1.835 30.660 32.500 -0.010 0.000 0.775 40 K HN 0.335 nan 8.250 nan 0.000 1.232 41 A N 0.809 123.621 122.820 -0.013 0.000 1.882 41 A HA -0.370 3.950 4.320 -0.000 0.000 0.220 41 A C 1.989 179.562 177.584 -0.018 0.000 1.253 41 A CA 2.748 54.777 52.037 -0.013 0.000 0.664 41 A CB -0.816 18.178 19.000 -0.010 0.000 0.838 41 A HN 0.621 nan 8.150 nan 0.000 0.460 42 E N -0.642 119.548 120.200 -0.018 0.000 2.049 42 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 42 E C 1.937 178.518 176.600 -0.032 0.000 1.007 42 E CA 1.587 57.974 56.400 -0.021 0.000 0.809 42 E CB -0.274 29.416 29.700 -0.017 0.000 0.749 42 E HN 0.760 nan 8.360 nan 0.000 0.450 43 I N -0.406 120.143 120.570 -0.036 0.000 2.756 43 I HA -0.189 3.981 4.170 -0.000 0.000 0.262 43 I C 2.157 178.235 176.117 -0.066 0.000 1.225 43 I CA 1.154 62.421 61.300 -0.054 0.000 1.472 43 I CB -0.044 37.927 38.000 -0.049 0.000 1.094 43 I HN 0.020 nan 8.210 nan 0.000 0.454 44 K N 1.534 121.907 120.400 -0.045 0.000 2.007 44 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 44 K C 2.254 178.828 176.600 -0.043 0.000 1.047 44 K CA 1.300 57.564 56.287 -0.040 0.000 0.937 44 K CB -0.233 32.254 32.500 -0.021 0.000 0.718 44 K HN 0.423 nan 8.250 nan 0.000 0.438 45 A N 1.487 124.288 122.820 -0.033 0.000 1.903 45 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 45 A C 2.361 179.922 177.584 -0.039 0.000 1.191 45 A CA 2.353 54.374 52.037 -0.026 0.000 0.638 45 A CB -1.051 17.938 19.000 -0.018 0.000 0.823 45 A HN 0.536 nan 8.150 nan 0.000 0.451 46 A N -0.513 122.269 122.820 -0.063 0.000 1.859 46 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 46 A C 2.118 179.613 177.584 -0.149 0.000 1.198 46 A CA 2.259 54.239 52.037 -0.095 0.000 0.629 46 A CB -1.223 17.703 19.000 -0.123 0.000 0.830 46 A HN 0.754 nan 8.150 nan 0.000 0.446 47 V N 0.189 119.981 119.914 -0.202 0.000 3.078 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.265 47 V C 2.350 178.410 176.094 -0.056 0.000 1.122 47 V CA 1.538 63.683 62.300 -0.258 0.000 1.141 47 V CB -0.991 30.698 31.823 -0.224 0.000 0.735 47 V HN 0.520 nan 8.190 nan 0.000 0.498 48 Q N 0.545 120.329 119.800 -0.026 0.000 1.961 48 Q HA -0.050 4.290 4.340 -0.000 0.000 0.197 48 Q C 2.323 178.351 176.000 0.046 0.000 0.977 48 Q CA 1.034 56.847 55.803 0.018 0.000 0.830 48 Q CB -0.339 28.403 28.738 0.007 0.000 0.896 48 Q HN 0.513 nan 8.270 nan 0.000 0.437 49 K N 0.941 121.362 120.400 0.035 0.000 1.973 49 K HA -0.053 4.267 4.320 -0.000 0.000 0.212 49 K C 1.347 178.004 176.600 0.095 0.000 1.047 49 K CA 0.578 56.896 56.287 0.051 0.000 0.937 49 K CB -1.036 31.485 32.500 0.035 0.000 0.721 49 K HN 0.073 nan 8.250 nan 0.000 0.440 50 L N 0.614 121.909 121.223 0.120 0.000 2.439 50 L HA 0.047 4.387 4.340 -0.000 0.000 0.269 50 L C 0.657 177.800 176.870 0.455 0.000 1.179 50 L CA 0.444 55.443 54.840 0.266 0.000 0.828 50 L CB -0.324 41.909 42.059 0.290 0.000 1.106 50 L HN 0.219 nan 8.230 nan 0.000 0.467 51 F N -1.200 118.758 119.950 0.012 0.000 2.590 51 F HA -0.301 4.226 4.527 -0.000 0.000 0.471 51 F C 1.231 177.038 175.800 0.013 0.000 0.551 51 F CA 0.943 58.951 58.000 0.014 0.000 1.228 51 F CB -1.828 37.183 39.000 0.017 0.000 1.862 51 F HN 0.893 nan 8.300 nan 0.000 0.271 52 E N -0.640 119.673 120.200 0.189 0.000 2.183 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 52 E C -0.507 176.149 176.600 0.093 0.000 1.364 52 E CA 0.639 57.102 56.400 0.104 0.000 0.700 52 E CB -2.026 27.712 29.700 0.065 0.000 1.106 52 E HN 0.976 nan 8.360 nan 0.000 0.347 53 V N -3.398 116.577 119.914 0.102 0.000 3.182 53 V HA 0.399 4.519 4.120 -0.000 0.000 0.308 53 V C 1.034 177.162 176.094 0.056 0.000 1.240 53 V CA -0.783 61.565 62.300 0.080 0.000 1.063 53 V CB 1.960 33.845 31.823 0.104 0.000 1.076 53 V HN 0.115 nan 8.190 nan 0.000 0.446 54 E N 0.066 120.292 120.200 0.044 0.000 2.033 54 E HA 0.159 4.509 4.350 -0.000 0.000 0.189 54 E C -0.028 176.587 176.600 0.025 0.000 0.979 54 E CA 1.728 58.146 56.400 0.031 0.000 0.802 54 E CB 0.315 30.030 29.700 0.026 0.000 0.763 54 E HN 0.948 nan 8.360 nan 0.000 0.449 55 V N 2.248 122.178 119.914 0.027 0.000 3.365 55 V HA -0.198 3.922 4.120 -0.000 0.000 0.467 55 V C 0.938 177.041 176.094 0.015 0.000 0.682 55 V CA 0.992 63.304 62.300 0.020 0.000 1.992 55 V CB -0.927 30.902 31.823 0.010 0.000 2.445 55 V HN 0.418 nan 8.190 nan 0.000 0.497 56 E N 3.183 123.393 120.200 0.017 0.000 2.015 56 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 56 E C 0.733 177.338 176.600 0.009 0.000 0.991 56 E CA 1.791 58.198 56.400 0.012 0.000 0.802 56 E CB 0.641 30.348 29.700 0.011 0.000 0.759 56 E HN 0.985 nan 8.360 nan 0.000 0.447 57 V N -0.329 119.592 119.914 0.012 0.000 3.174 57 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 57 V C -1.820 174.285 176.094 0.018 0.000 1.554 57 V CA -0.559 61.748 62.300 0.010 0.000 1.016 57 V CB 1.792 33.619 31.823 0.007 0.000 1.197 57 V HN 0.032 nan 8.190 nan 0.000 0.453 58 V N 4.623 124.548 119.914 0.017 0.000 2.555 58 V HA 0.774 4.894 4.120 -0.000 0.000 0.302 58 V C -0.517 175.598 176.094 0.035 0.000 1.038 58 V CA -0.319 61.999 62.300 0.031 0.000 0.887 58 V CB 1.896 33.729 31.823 0.016 0.000 0.991 58 V HN 1.018 nan 8.190 nan 0.000 0.434 59 N N 3.141 121.882 118.700 0.067 0.000 2.489 59 N HA 0.761 5.501 4.740 -0.000 0.000 0.284 59 N C -0.485 175.063 175.510 0.065 0.000 1.158 59 N CA -0.241 52.850 53.050 0.068 0.000 0.965 59 N CB 1.778 40.319 38.487 0.090 0.000 1.195 59 N HN 0.966 nan 8.380 nan 0.000 0.506 60 T N -1.682 112.888 114.554 0.026 0.000 2.893 60 T HA 0.756 5.106 4.350 -0.000 0.000 0.293 60 T C -0.706 173.967 174.700 -0.044 0.000 1.027 60 T CA -0.892 61.193 62.100 -0.025 0.000 0.988 60 T CB 0.924 69.767 68.868 -0.042 0.000 1.043 60 T HN 0.377 nan 8.240 nan 0.000 0.461 61 L N -0.121 121.034 121.223 -0.113 0.000 2.359 61 L HA 0.999 5.339 4.340 -0.000 0.000 0.256 61 L C -1.310 175.412 176.870 -0.247 0.000 1.026 61 L CA -1.362 53.393 54.840 -0.142 0.000 0.828 61 L CB 1.202 43.192 42.059 -0.115 0.000 1.406 61 L HN 0.527 nan 8.230 nan 0.000 0.413 62 V N 0.963 120.732 119.914 -0.242 0.000 2.555 62 V HA 0.712 4.832 4.120 -0.000 0.000 0.302 62 V C -0.443 175.423 176.094 -0.380 0.000 1.038 62 V CA -0.671 61.444 62.300 -0.308 0.000 0.887 62 V CB 1.996 33.709 31.823 -0.183 0.000 0.991 62 V HN 0.643 nan 8.190 nan 0.000 0.434 63 V N 4.046 123.605 119.914 -0.592 0.000 2.398 63 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 63 V C -0.026 175.909 176.094 -0.265 0.000 1.026 63 V CA -0.978 60.988 62.300 -0.556 0.000 0.868 63 V CB 1.664 32.831 31.823 -1.093 0.000 0.982 63 V HN 0.754 nan 8.190 nan 0.000 0.443 64 K N 3.155 123.483 120.400 -0.120 0.000 2.249 64 K HA 0.543 4.863 4.320 -0.000 0.000 0.280 64 K C 0.460 177.088 176.600 0.047 0.000 1.033 64 K CA 0.126 56.399 56.287 -0.023 0.000 0.946 64 K CB 1.186 33.675 32.500 -0.019 0.000 1.005 64 K HN 0.873 nan 8.250 nan 0.000 0.469 65 G N 2.993 111.849 108.800 0.092 0.000 2.390 65 G HA2 0.162 4.122 3.960 -0.000 0.000 0.270 65 G HA3 0.162 4.122 3.960 -0.000 0.000 0.270 65 G C -0.572 174.377 174.900 0.082 0.000 1.211 65 G CA -0.654 44.522 45.100 0.127 0.000 0.842 65 G HN 0.476 nan 8.290 nan 0.000 0.519 66 K N 0.035 120.484 120.400 0.082 0.000 2.276 66 K HA 0.313 4.633 4.320 -0.000 0.000 0.259 66 K C 0.368 176.999 176.600 0.051 0.000 1.001 66 K CA -0.354 55.968 56.287 0.059 0.000 0.927 66 K CB 1.389 33.922 32.500 0.056 0.000 0.969 66 K HN 0.412 nan 8.250 nan 0.000 0.490 67 V N -1.006 118.934 119.914 0.043 0.000 2.960 67 V HA 0.575 4.694 4.120 -0.000 0.000 0.315 67 V C -0.065 176.054 176.094 0.042 0.000 1.087 67 V CA -0.467 61.860 62.300 0.045 0.000 0.982 67 V CB 1.821 33.669 31.823 0.041 0.000 1.039 67 V HN 1.052 nan 8.190 nan 0.000 0.437 68 K N 1.463 121.894 120.400 0.050 0.000 2.984 68 K HA 0.230 4.550 4.320 -0.000 0.000 0.291 68 K C 1.029 177.664 176.600 0.058 0.000 2.811 68 K CA -0.560 55.753 56.287 0.043 0.000 1.531 68 K CB -0.458 32.057 32.500 0.025 0.000 3.041 68 K HN 0.500 nan 8.250 nan 0.000 0.327 69 R N 1.413 121.930 120.500 0.028 0.000 2.014 69 R HA -0.115 4.225 4.340 -0.000 0.000 0.077 69 R C 0.294 176.617 176.300 0.039 0.000 0.437 69 R CA 2.048 58.129 56.100 -0.032 0.000 1.972 69 R CB -1.255 28.932 30.300 -0.188 0.000 0.463 69 R HN 0.638 nan 8.270 nan 0.000 0.724 70 H N -3.988 115.085 119.070 0.005 0.000 1.452 70 H HA -0.270 4.286 4.556 -0.000 0.000 0.090 70 H C 1.194 176.525 175.328 0.004 0.000 2.652 70 H CA 1.490 57.540 56.048 0.004 0.000 1.901 70 H CB -1.259 28.505 29.762 0.004 0.000 2.257 70 H HN 0.706 nan 8.280 nan 0.000 0.961 71 G N -2.452 106.449 108.800 0.170 0.000 2.561 71 G HA2 0.039 3.999 3.960 -0.000 0.000 0.197 71 G HA3 0.039 3.999 3.960 -0.000 0.000 0.197 71 G C 0.900 175.834 174.900 0.058 0.000 1.250 71 G CA 0.529 45.678 45.100 0.082 0.000 0.703 71 G HN 0.496 nan 8.290 nan 0.000 0.625 72 Q N -0.303 119.524 119.800 0.045 0.000 2.339 72 Q HA 0.223 4.562 4.340 -0.000 0.000 0.205 72 Q C 0.813 176.817 176.000 0.006 0.000 0.925 72 Q CA 0.174 55.989 55.803 0.020 0.000 0.898 72 Q CB 0.380 29.122 28.738 0.006 0.000 1.013 72 Q HN 0.096 nan 8.270 nan 0.000 0.504 73 R N 0.433 120.931 120.500 -0.003 0.000 2.528 73 R HA 0.443 4.783 4.340 -0.000 0.000 0.271 73 R C -0.360 175.928 176.300 -0.021 0.000 1.056 73 R CA -0.181 55.860 56.100 -0.098 0.000 1.117 73 R CB 0.960 31.068 30.300 -0.321 0.000 1.085 73 R HN 0.063 nan 8.270 nan 0.000 0.530 74 I N -0.559 119.975 120.570 -0.060 0.000 2.730 74 I HA 0.447 4.616 4.170 -0.000 0.000 0.298 74 I C -0.053 176.115 176.117 0.084 0.000 1.089 74 I CA -0.565 60.774 61.300 0.065 0.000 1.041 74 I CB 2.500 40.522 38.000 0.037 0.000 1.235 74 I HN 0.629 nan 8.210 nan 0.000 0.423 75 G N 4.191 113.103 108.800 0.187 0.000 2.519 75 G HA2 0.687 4.647 3.960 -0.000 0.000 0.307 75 G HA3 0.687 4.647 3.960 -0.000 0.000 0.307 75 G C -1.659 173.294 174.900 0.089 0.000 1.266 75 G CA -0.577 44.613 45.100 0.151 0.000 0.970 75 G HN 0.559 nan 8.290 nan 0.000 0.481 76 R N 0.698 121.237 120.500 0.065 0.000 2.628 76 R HA 0.460 4.800 4.340 -0.000 0.000 0.288 76 R C -0.317 176.013 176.300 0.051 0.000 0.980 76 R CA -0.795 55.336 56.100 0.053 0.000 0.891 76 R CB 1.834 32.160 30.300 0.043 0.000 1.188 76 R HN 0.577 nan 8.270 nan 0.000 0.450 77 R N 1.023 121.555 120.500 0.053 0.000 2.560 77 R HA 0.256 4.596 4.340 -0.000 0.000 0.270 77 R C -0.017 176.326 176.300 0.072 0.000 1.074 77 R CA -0.269 55.864 56.100 0.056 0.000 1.140 77 R CB 1.100 31.436 30.300 0.061 0.000 1.073 77 R HN 0.534 nan 8.270 nan 0.000 0.527 78 S N 0.843 116.586 115.700 0.072 0.000 2.593 78 S HA 0.069 4.539 4.470 -0.000 0.000 0.269 78 S C -0.213 174.496 174.600 0.182 0.000 1.334 78 S CA -0.437 57.819 58.200 0.094 0.000 1.015 78 S CB 0.498 63.739 63.200 0.067 0.000 0.912 78 S HN 0.394 nan 8.310 nan 0.000 0.541 79 D N 0.976 121.480 120.400 0.173 0.000 2.332 79 D HA 0.598 5.238 4.640 -0.000 0.000 0.252 79 D C -0.298 176.189 176.300 0.312 0.000 1.050 79 D CA -0.177 53.948 54.000 0.207 0.000 0.970 79 D CB 1.006 41.844 40.800 0.063 0.000 1.141 79 D HN 0.619 nan 8.370 nan 0.000 0.485 80 W N -0.821 120.452 121.300 -0.045 0.000 3.153 80 W HA 0.400 5.060 4.660 -0.000 0.000 0.316 80 W C -1.328 175.143 176.519 -0.080 0.000 1.255 80 W CA -0.870 56.440 57.345 -0.058 0.000 1.192 80 W CB 0.326 29.748 29.460 -0.063 0.000 1.400 80 W HN 0.112 nan 8.180 nan 0.000 0.568 81 K N 2.260 122.670 120.400 0.017 0.000 2.258 81 K HA 0.291 4.611 4.320 -0.000 0.000 0.284 81 K C -0.211 176.285 176.600 -0.173 0.000 1.051 81 K CA -0.379 55.818 56.287 -0.152 0.000 0.923 81 K CB 1.443 33.910 32.500 -0.055 0.000 1.046 81 K HN 0.353 nan 8.250 nan 0.000 0.474 82 K N 1.932 122.066 120.400 -0.444 0.000 2.172 82 K HA 0.281 4.601 4.320 -0.000 0.000 0.276 82 K C 0.204 176.618 176.600 -0.311 0.000 1.013 82 K CA -0.289 55.733 56.287 -0.442 0.000 0.913 82 K CB 1.447 33.518 32.500 -0.716 0.000 1.055 82 K HN 0.708 nan 8.250 nan 0.000 0.461 83 A N 3.653 126.329 122.820 -0.240 0.000 1.909 83 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 83 A C -0.504 177.042 177.584 -0.064 0.000 1.392 83 A CA 0.624 52.588 52.037 -0.122 0.000 0.599 83 A CB -0.719 18.258 19.000 -0.039 0.000 1.029 83 A HN 0.917 nan 8.150 nan 0.000 0.480 84 Y N -2.289 118.021 120.300 0.017 0.000 2.823 84 Y HA -0.141 4.409 4.550 -0.000 0.000 0.067 84 Y C 0.760 176.663 175.900 0.005 0.000 1.990 84 Y CA -0.168 57.940 58.100 0.014 0.000 1.150 84 Y CB -1.216 37.243 38.460 -0.002 0.000 1.811 84 Y HN 0.117 nan 8.280 nan 0.000 0.302 85 V N 1.025 121.044 119.914 0.174 0.000 2.911 85 V HA 0.020 4.140 4.120 -0.000 0.000 0.237 85 V C 0.863 176.996 176.094 0.065 0.000 1.156 85 V CA 1.337 63.690 62.300 0.089 0.000 1.180 85 V CB 0.859 32.716 31.823 0.057 0.000 0.932 85 V HN 1.062 nan 8.190 nan 0.000 0.483 86 T N 0.172 114.767 114.554 0.069 0.000 0.542 86 T HA -0.222 4.128 4.350 -0.000 0.000 0.774 86 T C -1.005 173.719 174.700 0.040 0.000 0.992 86 T CA 0.188 62.315 62.100 0.045 0.000 4.076 86 T CB -1.358 67.525 68.868 0.026 0.000 2.303 86 T HN 0.273 nan 8.240 nan 0.000 0.398 87 L N 3.399 124.645 121.223 0.038 0.000 2.454 87 L HA 0.352 4.692 4.340 -0.000 0.000 0.258 87 L C 1.463 178.351 176.870 0.030 0.000 1.025 87 L CA -1.345 53.518 54.840 0.040 0.000 0.901 87 L CB 1.270 43.361 42.059 0.053 0.000 1.210 87 L HN 0.767 nan 8.230 nan 0.000 0.457 88 K N 1.115 121.529 120.400 0.024 0.000 2.316 88 K HA -0.327 3.993 4.320 -0.000 0.000 0.197 88 K C 1.028 177.638 176.600 0.017 0.000 0.736 88 K CA 2.347 58.645 56.287 0.018 0.000 1.105 88 K CB -0.076 32.435 32.500 0.018 0.000 1.063 88 K HN 0.639 nan 8.250 nan 0.000 0.624 89 E N -3.490 116.721 120.200 0.018 0.000 3.072 89 E HA 0.085 4.435 4.350 -0.000 0.000 0.281 89 E C 0.486 177.096 176.600 0.017 0.000 1.161 89 E CA 0.733 57.142 56.400 0.016 0.000 2.012 89 E CB -0.503 29.204 29.700 0.012 0.000 2.263 89 E HN 0.291 nan 8.360 nan 0.000 1.016 90 G N 3.911 112.721 108.800 0.017 0.000 2.624 90 G HA2 0.026 3.986 3.960 -0.000 0.000 0.292 90 G HA3 0.026 3.986 3.960 -0.000 0.000 0.292 90 G C -0.002 174.912 174.900 0.023 0.000 0.777 90 G CA 0.286 45.397 45.100 0.018 0.000 1.883 90 G HN -0.039 nan 8.290 nan 0.000 0.505 91 Q N 1.710 121.524 119.800 0.024 0.000 2.295 91 Q HA 0.155 4.495 4.340 -0.000 0.000 0.259 91 Q C 0.076 176.093 176.000 0.029 0.000 0.976 91 Q CA -0.253 55.568 55.803 0.031 0.000 0.923 91 Q CB 0.950 29.707 28.738 0.032 0.000 1.185 91 Q HN 0.566 nan 8.270 nan 0.000 0.410 92 N N 1.222 119.942 118.700 0.033 0.000 2.336 92 N HA 0.249 4.989 4.740 -0.000 0.000 0.191 92 N C -0.070 175.454 175.510 0.024 0.000 1.266 92 N CA -0.259 52.806 53.050 0.025 0.000 1.082 92 N CB -0.016 38.484 38.487 0.023 0.000 1.349 92 N HN 0.274 nan 8.380 nan 0.000 0.442 93 L N 0.000 121.237 121.223 0.023 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.843 54.840 0.005 0.000 0.813 93 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502