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 2x9t_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 3.495 122.198 118.700 0.006 0.000 2.036 9 N HA -0.094 4.646 4.740 0.000 0.000 0.288 9 N C -0.607 174.908 175.510 0.008 0.000 1.293 9 N CA 1.031 54.086 53.050 0.008 0.000 0.808 9 N CB 0.588 39.079 38.487 0.008 0.000 1.040 9 N HN 0.213 nan 8.380 nan 0.000 0.489 10 L N 1.852 123.081 121.223 0.010 0.000 2.518 10 L HA 0.114 4.454 4.340 0.000 0.000 0.262 10 L C 0.330 177.208 176.870 0.013 0.000 0.982 10 L CA -0.365 54.480 54.840 0.009 0.000 0.873 10 L CB 0.982 43.045 42.059 0.006 0.000 1.198 10 L HN 0.373 nan 8.230 nan 0.000 0.427 11 S N 2.756 118.463 115.700 0.013 0.000 3.062 11 S HA -0.094 4.376 4.470 0.000 0.000 0.248 11 S C 1.536 176.148 174.600 0.019 0.000 1.015 11 S CA 0.782 58.991 58.200 0.016 0.000 1.109 11 S CB -0.207 63.000 63.200 0.012 0.000 0.850 11 S HN 0.717 nan 8.310 nan 0.000 0.531 12 A N 0.364 123.196 122.820 0.020 0.000 2.169 12 A HA 0.185 4.505 4.320 0.000 0.000 0.212 12 A C 1.723 179.332 177.584 0.041 0.000 1.153 12 A CA 0.282 52.332 52.037 0.022 0.000 0.756 12 A CB -0.280 18.728 19.000 0.012 0.000 0.813 12 A HN 0.515 nan 8.150 nan 0.000 0.471 13 L N 0.086 121.338 121.223 0.048 0.000 2.127 13 L HA -0.196 4.144 4.340 0.000 0.000 0.211 13 L C 2.348 179.263 176.870 0.075 0.000 1.089 13 L CA 2.022 56.909 54.840 0.079 0.000 0.757 13 L CB -0.540 41.554 42.059 0.059 0.000 0.899 13 L HN 0.445 nan 8.230 nan 0.000 0.434 14 K N -0.148 120.278 120.400 0.045 0.000 2.074 14 K HA -0.216 4.104 4.320 0.000 0.000 0.209 14 K C 2.375 179.001 176.600 0.044 0.000 1.048 14 K CA 1.218 57.524 56.287 0.032 0.000 0.926 14 K CB 0.022 32.535 32.500 0.021 0.000 0.713 14 K HN 0.115 nan 8.250 nan 0.000 0.444 15 R N -0.114 120.419 120.500 0.055 0.000 2.096 15 R HA -0.137 4.203 4.340 0.000 0.000 0.235 15 R C 2.227 178.594 176.300 0.111 0.000 1.127 15 R CA 1.542 57.679 56.100 0.062 0.000 0.968 15 R CB -0.860 29.467 30.300 0.045 0.000 0.861 15 R HN 0.595 nan 8.270 nan 0.000 0.440 16 H N 0.580 119.651 119.070 0.001 0.000 2.284 16 H HA 0.006 4.562 4.556 0.000 0.000 0.304 16 H C 1.999 177.328 175.328 0.002 0.000 1.069 16 H CA 1.190 57.239 56.048 0.001 0.000 1.327 16 H CB 0.306 30.069 29.762 0.001 0.000 1.387 16 H HN 0.044 nan 8.280 nan 0.000 0.498 17 R N 0.389 120.865 120.500 -0.040 0.000 2.119 17 R HA -0.221 4.119 4.340 0.000 0.000 0.246 17 R C 2.601 178.868 176.300 -0.056 0.000 1.146 17 R CA 1.930 57.959 56.100 -0.118 0.000 0.962 17 R CB -0.395 29.867 30.300 -0.062 0.000 0.863 17 R HN 0.541 nan 8.270 nan 0.000 0.442 18 Q N 0.350 120.147 119.800 -0.005 0.000 2.046 18 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 18 Q C 2.244 178.253 176.000 0.015 0.000 0.975 18 Q CA 1.851 57.657 55.803 0.006 0.000 0.836 18 Q CB -0.071 28.678 28.738 0.018 0.000 0.896 18 Q HN 0.235 nan 8.270 nan 0.000 0.428 19 S N 0.063 115.788 115.700 0.042 0.000 2.365 19 S HA -0.187 4.283 4.470 0.000 0.000 0.225 19 S C 1.936 176.559 174.600 0.039 0.000 1.039 19 S CA 1.449 59.684 58.200 0.059 0.000 1.033 19 S CB -0.432 62.840 63.200 0.120 0.000 0.887 19 S HN 0.448 nan 8.310 nan 0.000 0.447 20 L N 0.856 122.085 121.223 0.010 0.000 1.989 20 L HA -0.180 4.160 4.340 0.000 0.000 0.211 20 L C 2.732 179.594 176.870 -0.014 0.000 1.071 20 L CA 1.896 56.724 54.840 -0.019 0.000 0.749 20 L CB -0.655 41.345 42.059 -0.099 0.000 0.890 20 L HN 0.321 nan 8.230 nan 0.000 0.431 21 K N -0.196 120.192 120.400 -0.020 0.000 2.103 21 K HA -0.188 4.132 4.320 0.000 0.000 0.207 21 K C 2.244 178.844 176.600 -0.001 0.000 1.048 21 K CA 1.390 57.669 56.287 -0.013 0.000 0.930 21 K CB -0.168 32.324 32.500 -0.013 0.000 0.716 21 K HN 0.333 nan 8.250 nan 0.000 0.444 22 R N 0.488 120.992 120.500 0.006 0.000 2.061 22 R HA -0.077 4.263 4.340 0.000 0.000 0.230 22 R C 2.481 178.789 176.300 0.014 0.000 1.140 22 R CA 1.203 57.311 56.100 0.013 0.000 0.940 22 R CB -0.429 29.882 30.300 0.019 0.000 0.839 22 R HN 0.178 nan 8.270 nan 0.000 0.429 23 R N 1.258 121.769 120.500 0.018 0.000 2.134 23 R HA -0.212 4.128 4.340 0.000 0.000 0.248 23 R C 2.261 178.569 176.300 0.013 0.000 1.143 23 R CA 1.721 57.833 56.100 0.019 0.000 0.957 23 R CB -0.500 29.815 30.300 0.025 0.000 0.867 23 R HN 0.219 nan 8.270 nan 0.000 0.441 24 L N 1.385 122.612 121.223 0.008 0.000 1.970 24 L HA -0.246 4.094 4.340 0.000 0.000 0.212 24 L C 2.478 179.351 176.870 0.005 0.000 1.071 24 L CA 2.233 57.075 54.840 0.004 0.000 0.751 24 L CB -1.177 40.881 42.059 -0.001 0.000 0.889 24 L HN 0.381 nan 8.230 nan 0.000 0.432 25 R N 0.790 121.293 120.500 0.005 0.000 2.205 25 R HA -0.265 4.075 4.340 0.000 0.000 0.221 25 R C 1.996 178.300 176.300 0.006 0.000 1.101 25 R CA 2.691 58.794 56.100 0.005 0.000 0.869 25 R CB -0.804 29.500 30.300 0.006 0.000 0.815 25 R HN 0.776 nan 8.270 nan 0.000 0.434 26 N N 0.101 118.807 118.700 0.010 0.000 2.417 26 N HA -0.211 4.529 4.740 0.000 0.000 0.187 26 N C 1.652 177.168 175.510 0.010 0.000 1.027 26 N CA 0.623 53.680 53.050 0.011 0.000 0.891 26 N CB -0.132 38.366 38.487 0.018 0.000 0.956 26 N HN 0.171 nan 8.380 nan 0.000 0.442 27 K N 1.586 121.991 120.400 0.009 0.000 2.025 27 K HA -0.010 4.310 4.320 0.000 0.000 0.207 27 K C 2.061 178.664 176.600 0.006 0.000 1.049 27 K CA 1.355 57.648 56.287 0.008 0.000 0.933 27 K CB -0.564 31.941 32.500 0.008 0.000 0.714 27 K HN 0.283 nan 8.250 nan 0.000 0.438 28 A N 2.538 125.361 122.820 0.004 0.000 1.827 28 A HA -0.235 4.085 4.320 0.000 0.000 0.215 28 A C 2.011 179.596 177.584 0.001 0.000 1.212 28 A CA 2.792 54.830 52.037 0.002 0.000 0.624 28 A CB -0.897 18.103 19.000 0.001 0.000 0.853 28 A HN 0.501 nan 8.150 nan 0.000 0.450 29 K N -0.706 119.694 120.400 0.000 0.000 2.189 29 K HA -0.314 4.006 4.320 0.000 0.000 0.207 29 K C 1.839 178.438 176.600 -0.002 0.000 1.046 29 K CA 2.023 58.309 56.287 -0.002 0.000 0.928 29 K CB -0.277 32.220 32.500 -0.004 0.000 0.720 29 K HN 0.277 nan 8.250 nan 0.000 0.458 30 K N 1.911 122.312 120.400 0.001 0.000 1.984 30 K HA -0.120 4.200 4.320 0.000 0.000 0.209 30 K C 2.346 178.947 176.600 0.002 0.000 1.046 30 K CA 2.171 58.459 56.287 0.002 0.000 0.934 30 K CB -0.623 31.880 32.500 0.006 0.000 0.717 30 K HN 0.388 nan 8.250 nan 0.000 0.438 31 S N 0.179 115.880 115.700 0.002 0.000 2.368 31 S HA -0.127 4.343 4.470 0.000 0.000 0.225 31 S C 2.232 176.832 174.600 0.000 0.000 1.030 31 S CA 1.312 59.513 58.200 0.002 0.000 0.999 31 S CB -0.855 62.347 63.200 0.002 0.000 0.844 31 S HN 0.351 nan 8.310 nan 0.000 0.459 32 A N 2.024 124.844 122.820 -0.000 0.000 1.948 32 A HA -0.009 4.311 4.320 0.000 0.000 0.220 32 A C 2.174 179.756 177.584 -0.002 0.000 1.177 32 A CA 1.571 53.607 52.037 -0.001 0.000 0.636 32 A CB -0.920 18.078 19.000 -0.002 0.000 0.815 32 A HN 0.613 nan 8.150 nan 0.000 0.449 33 I N -0.374 120.194 120.570 -0.003 0.000 2.045 33 I HA -0.347 3.823 4.170 0.000 0.000 0.233 33 I C 2.433 178.548 176.117 -0.002 0.000 1.048 33 I CA 2.082 63.380 61.300 -0.004 0.000 1.313 33 I CB -0.464 37.533 38.000 -0.004 0.000 1.043 33 I HN 0.330 nan 8.210 nan 0.000 0.393 34 K N 0.184 120.583 120.400 -0.001 0.000 2.184 34 K HA -0.267 4.053 4.320 0.000 0.000 0.210 34 K C 1.901 178.501 176.600 -0.001 0.000 1.048 34 K CA 2.346 58.633 56.287 -0.000 0.000 0.931 34 K CB -0.774 31.727 32.500 0.001 0.000 0.718 34 K HN 0.474 nan 8.250 nan 0.000 0.465 35 T N 1.952 116.505 114.554 -0.001 0.000 2.614 35 T HA -0.116 4.234 4.350 0.000 0.000 0.263 35 T C 1.770 176.469 174.700 -0.001 0.000 1.055 35 T CA 1.097 63.196 62.100 -0.001 0.000 1.162 35 T CB -0.194 68.673 68.868 -0.001 0.000 0.863 35 T HN 0.006 nan 8.240 nan 0.000 0.414 36 L N 1.541 122.762 121.223 -0.002 0.000 2.079 36 L HA -0.069 4.271 4.340 0.000 0.000 0.210 36 L C 2.753 179.622 176.870 -0.002 0.000 1.081 36 L CA 1.543 56.382 54.840 -0.002 0.000 0.752 36 L CB -1.967 40.090 42.059 -0.003 0.000 0.896 36 L HN 0.268 nan 8.230 nan 0.000 0.433 37 S N 0.048 115.746 115.700 -0.002 0.000 2.365 37 S HA -0.235 4.235 4.470 0.000 0.000 0.221 37 S C 1.934 176.533 174.600 -0.001 0.000 1.037 37 S CA 1.482 59.680 58.200 -0.002 0.000 1.060 37 S CB -0.203 62.996 63.200 -0.002 0.000 0.974 37 S HN 0.414 nan 8.310 nan 0.000 0.427 38 K N 1.109 121.509 120.400 -0.001 0.000 1.991 38 K HA -0.137 4.183 4.320 0.000 0.000 0.212 38 K C 2.330 178.930 176.600 -0.001 0.000 1.049 38 K CA 1.354 57.641 56.287 -0.000 0.000 0.932 38 K CB -0.258 32.241 32.500 -0.000 0.000 0.717 38 K HN 0.209 nan 8.250 nan 0.000 0.441 39 K N 0.712 121.112 120.400 -0.001 0.000 2.089 39 K HA -0.251 4.069 4.320 0.000 0.000 0.210 39 K C 2.096 178.696 176.600 -0.001 0.000 1.048 39 K CA 1.565 57.851 56.287 -0.001 0.000 0.926 39 K CB -0.173 32.326 32.500 -0.001 0.000 0.714 39 K HN 0.208 nan 8.250 nan 0.000 0.448 40 A N 1.831 124.650 122.820 -0.001 0.000 1.841 40 A HA -0.195 4.125 4.320 0.000 0.000 0.216 40 A C 2.164 179.748 177.584 -0.001 0.000 1.199 40 A CA 1.996 54.032 52.037 -0.001 0.000 0.621 40 A CB -0.970 18.029 19.000 -0.002 0.000 0.835 40 A HN 0.592 nan 8.150 nan 0.000 0.445 41 I N -2.227 118.343 120.570 -0.001 0.000 2.423 41 I HA -0.286 3.885 4.170 0.000 0.000 0.254 41 I C 2.274 178.390 176.117 -0.001 0.000 1.151 41 I CA 2.485 63.785 61.300 -0.001 0.000 1.421 41 I CB -0.498 37.502 38.000 -0.000 0.000 1.079 41 I HN 0.391 nan 8.210 nan 0.000 0.431 42 Q N 2.059 121.859 119.800 -0.001 0.000 2.112 42 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 42 Q C 1.970 177.969 176.000 -0.000 0.000 0.987 42 Q CA 2.095 57.898 55.803 -0.000 0.000 0.858 42 Q CB -0.493 28.245 28.738 -0.000 0.000 0.905 42 Q HN 0.745 nan 8.270 nan 0.000 0.420 43 L N -0.463 120.760 121.223 -0.001 0.000 2.599 43 L HA 0.187 4.527 4.340 0.000 0.000 0.230 43 L C 1.871 178.741 176.870 -0.001 0.000 1.141 43 L CA 0.259 55.099 54.840 -0.001 0.000 0.877 43 L CB -0.501 41.557 42.059 -0.001 0.000 1.009 43 L HN 0.249 nan 8.230 nan 0.000 0.447 44 A N 0.938 123.757 122.820 -0.001 0.000 1.849 44 A HA -0.146 4.174 4.320 0.000 0.000 0.214 44 A C 2.203 179.787 177.584 -0.000 0.000 1.269 44 A CA 0.898 52.935 52.037 -0.001 0.000 0.605 44 A CB -0.562 18.438 19.000 -0.001 0.000 0.937 44 A HN 0.410 nan 8.150 nan 0.000 0.461 45 Q N 0.763 120.563 119.800 -0.000 0.000 2.443 45 Q HA -0.189 4.151 4.340 0.000 0.000 0.213 45 Q C 1.277 177.277 176.000 -0.000 0.000 0.982 45 Q CA 2.089 57.892 55.803 -0.000 0.000 0.894 45 Q CB -0.626 28.112 28.738 -0.000 0.000 0.947 45 Q HN 0.824 nan 8.270 nan 0.000 0.480 46 E N -0.231 119.969 120.200 -0.000 0.000 2.299 46 E HA 0.048 4.399 4.350 0.000 0.000 0.193 46 E C 0.707 177.307 176.600 -0.000 0.000 0.998 46 E CA 0.888 57.288 56.400 -0.000 0.000 0.851 46 E CB 0.026 29.726 29.700 -0.000 0.000 0.795 46 E HN 0.556 nan 8.360 nan 0.000 0.492 47 G N 0.901 109.701 108.800 -0.000 0.000 2.491 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.203 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.203 47 G C -0.364 174.536 174.900 -0.001 0.000 1.052 47 G CA -0.130 44.969 45.100 -0.000 0.000 0.675 47 G HN 0.071 nan 8.290 nan 0.000 0.504 48 K N 1.862 122.262 120.400 -0.001 0.000 2.441 48 K HA 0.340 4.660 4.320 0.000 0.000 0.273 48 K C 1.139 177.738 176.600 -0.001 0.000 1.090 48 K CA 0.895 57.181 56.287 -0.001 0.000 1.158 48 K CB 0.782 33.282 32.500 -0.001 0.000 0.847 48 K HN 0.730 nan 8.250 nan 0.000 0.483 49 A N 3.558 126.378 122.820 -0.001 0.000 2.010 49 A HA -0.050 4.270 4.320 0.000 0.000 0.210 49 A C 2.063 179.646 177.584 -0.001 0.000 1.479 49 A CA 0.630 52.667 52.037 -0.001 0.000 0.748 49 A CB -0.336 18.664 19.000 -0.001 0.000 1.125 49 A HN 0.784 nan 8.150 nan 0.000 0.522 50 E N 0.935 121.134 120.200 -0.001 0.000 2.026 50 E HA -0.326 4.024 4.350 0.000 0.000 0.206 50 E C 1.897 178.496 176.600 -0.001 0.000 1.028 50 E CA 2.150 58.550 56.400 -0.001 0.000 0.845 50 E CB -0.366 29.334 29.700 -0.001 0.000 0.772 50 E HN 0.747 nan 8.360 nan 0.000 0.462 51 E N 0.313 120.512 120.200 -0.001 0.000 2.153 51 E HA -0.199 4.151 4.350 0.000 0.000 0.194 51 E C 2.074 178.673 176.600 -0.001 0.000 0.988 51 E CA 1.021 57.420 56.400 -0.001 0.000 0.811 51 E CB -0.344 29.355 29.700 -0.001 0.000 0.746 51 E HN 0.344 nan 8.360 nan 0.000 0.466 52 A N 2.426 125.245 122.820 -0.001 0.000 1.865 52 A HA -0.156 4.164 4.320 0.000 0.000 0.217 52 A C 2.372 179.955 177.584 -0.002 0.000 1.191 52 A CA 1.588 53.624 52.037 -0.001 0.000 0.623 52 A CB -0.797 18.203 19.000 -0.001 0.000 0.826 52 A HN 0.292 nan 8.150 nan 0.000 0.444 53 L N -0.685 120.537 121.223 -0.002 0.000 2.275 53 L HA -0.140 4.200 4.340 0.000 0.000 0.215 53 L C 2.534 179.402 176.870 -0.002 0.000 1.119 53 L CA 1.541 56.380 54.840 -0.002 0.000 0.790 53 L CB -0.653 41.405 42.059 -0.002 0.000 0.919 53 L HN 0.530 nan 8.230 nan 0.000 0.443 54 K N 0.821 121.220 120.400 -0.002 0.000 2.103 54 K HA -0.207 4.113 4.320 0.000 0.000 0.207 54 K C 1.991 178.589 176.600 -0.003 0.000 1.048 54 K CA 1.328 57.614 56.287 -0.002 0.000 0.930 54 K CB 0.167 32.666 32.500 -0.002 0.000 0.716 54 K HN 0.196 nan 8.250 nan 0.000 0.444 55 I N 1.035 121.603 120.570 -0.003 0.000 2.494 55 I HA -0.164 4.006 4.170 0.000 0.000 0.250 55 I C 2.405 178.520 176.117 -0.003 0.000 1.112 55 I CA 0.756 62.055 61.300 -0.003 0.000 1.438 55 I CB -0.807 37.191 38.000 -0.002 0.000 1.111 55 I HN 0.343 nan 8.210 nan 0.000 0.431 56 M N 0.365 119.963 119.600 -0.003 0.000 2.202 56 M HA -0.275 4.205 4.480 0.000 0.000 0.262 56 M C 2.319 178.617 176.300 -0.004 0.000 1.063 56 M CA 1.747 57.045 55.300 -0.003 0.000 1.097 56 M CB -0.002 32.596 32.600 -0.003 0.000 1.382 56 M HN 0.041 nan 8.290 nan 0.000 0.413 57 R N 0.455 120.953 120.500 -0.004 0.000 2.060 57 R HA -0.143 4.198 4.340 0.000 0.000 0.225 57 R C 2.136 178.433 176.300 -0.006 0.000 1.155 57 R CA 1.845 57.942 56.100 -0.005 0.000 0.930 57 R CB -0.359 29.939 30.300 -0.004 0.000 0.829 57 R HN 0.117 nan 8.270 nan 0.000 0.433 58 K N 0.569 120.966 120.400 -0.005 0.000 2.293 58 K HA -0.126 4.194 4.320 0.000 0.000 0.204 58 K C 1.488 178.084 176.600 -0.006 0.000 1.045 58 K CA 1.769 58.053 56.287 -0.006 0.000 0.933 58 K CB -0.385 32.112 32.500 -0.005 0.000 0.736 58 K HN 0.304 nan 8.250 nan 0.000 0.463 59 A N 0.526 123.342 122.820 -0.006 0.000 1.840 59 A HA -0.134 4.186 4.320 0.000 0.000 0.214 59 A C 2.167 179.746 177.584 -0.009 0.000 1.198 59 A CA 1.553 53.586 52.037 -0.006 0.000 0.608 59 A CB -0.780 18.217 19.000 -0.005 0.000 0.839 59 A HN 0.563 nan 8.150 nan 0.000 0.443 60 E N 0.007 120.202 120.200 -0.008 0.000 2.086 60 E HA -0.254 4.096 4.350 0.000 0.000 0.200 60 E C 2.139 178.730 176.600 -0.013 0.000 1.012 60 E CA 1.741 58.135 56.400 -0.010 0.000 0.812 60 E CB -0.262 29.433 29.700 -0.009 0.000 0.743 60 E HN 0.528 nan 8.360 nan 0.000 0.453 61 S N 0.028 115.721 115.700 -0.012 0.000 2.389 61 S HA -0.242 4.228 4.470 0.000 0.000 0.229 61 S C 2.034 176.624 174.600 -0.017 0.000 1.048 61 S CA 1.890 60.082 58.200 -0.013 0.000 1.117 61 S CB -0.517 62.677 63.200 -0.011 0.000 1.020 61 S HN 0.401 nan 8.310 nan 0.000 0.430 62 L N 0.860 122.074 121.223 -0.015 0.000 2.042 62 L HA -0.119 4.221 4.340 0.000 0.000 0.210 62 L C 2.462 179.319 176.870 -0.022 0.000 1.076 62 L CA 1.503 56.333 54.840 -0.016 0.000 0.749 62 L CB -0.528 41.524 42.059 -0.012 0.000 0.893 62 L HN 0.424 nan 8.230 nan 0.000 0.432 63 I N -0.150 120.407 120.570 -0.022 0.000 2.127 63 I HA -0.335 3.835 4.170 0.000 0.000 0.241 63 I C 1.993 178.084 176.117 -0.043 0.000 1.075 63 I CA 1.741 63.025 61.300 -0.027 0.000 1.334 63 I CB -0.535 37.452 38.000 -0.021 0.000 1.040 63 I HN 0.278 nan 8.210 nan 0.000 0.405 64 D N 0.944 121.320 120.400 -0.040 0.000 2.123 64 D HA -0.183 4.457 4.640 0.000 0.000 0.196 64 D C 2.167 178.429 176.300 -0.063 0.000 0.992 64 D CA 1.254 55.223 54.000 -0.051 0.000 0.833 64 D CB -0.093 40.685 40.800 -0.036 0.000 0.954 64 D HN 0.265 nan 8.370 nan 0.000 0.455 65 K N 0.260 120.632 120.400 -0.047 0.000 2.147 65 K HA -0.012 4.308 4.320 0.000 0.000 0.205 65 K C 2.081 178.648 176.600 -0.057 0.000 1.049 65 K CA 0.981 57.242 56.287 -0.044 0.000 0.936 65 K CB -0.035 32.448 32.500 -0.028 0.000 0.722 65 K HN 0.081 nan 8.250 nan 0.000 0.446 66 A N 1.610 124.395 122.820 -0.059 0.000 1.873 66 A HA -0.072 4.248 4.320 0.000 0.000 0.215 66 A C 2.409 179.919 177.584 -0.123 0.000 1.186 66 A CA 1.634 53.635 52.037 -0.061 0.000 0.616 66 A CB -0.741 18.234 19.000 -0.042 0.000 0.823 66 A HN 0.297 nan 8.150 nan 0.000 0.442 67 A N 0.227 122.941 122.820 -0.177 0.000 1.986 67 A HA -0.235 4.085 4.320 0.000 0.000 0.220 67 A C 2.052 179.308 177.584 -0.546 0.000 1.171 67 A CA 1.968 53.778 52.037 -0.378 0.000 0.640 67 A CB -0.512 18.331 19.000 -0.261 0.000 0.811 67 A HN 0.605 nan 8.150 nan 0.000 0.451 68 K N -0.459 119.792 120.400 -0.248 0.000 2.097 68 K HA -0.042 4.278 4.320 0.000 0.000 0.206 68 K C 1.589 178.150 176.600 -0.066 0.000 1.049 68 K CA 0.830 57.033 56.287 -0.141 0.000 0.933 68 K CB -0.371 32.090 32.500 -0.064 0.000 0.717 68 K HN 0.467 nan 8.250 nan 0.000 0.442 69 G N 0.342 109.109 108.800 -0.055 0.000 2.624 69 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 69 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 69 G C 0.328 175.318 174.900 0.150 0.000 1.506 69 G CA -0.413 44.710 45.100 0.038 0.000 1.072 69 G HN 0.094 nan 8.290 nan 0.000 0.568 70 S N -0.494 115.283 115.700 0.128 0.000 2.575 70 S HA 0.204 4.674 4.470 0.000 0.000 0.237 70 S C 1.271 175.946 174.600 0.126 0.000 0.975 70 S CA -0.103 58.193 58.200 0.159 0.000 0.960 70 S CB 0.376 63.623 63.200 0.079 0.000 0.822 70 S HN 0.515 nan 8.310 nan 0.000 0.472 71 T N 2.247 116.857 114.554 0.094 0.000 3.699 71 T HA 0.300 4.651 4.350 0.000 0.000 0.195 71 T C 0.904 175.647 174.700 0.070 0.000 0.717 71 T CA -0.213 61.920 62.100 0.056 0.000 2.349 71 T CB -0.250 68.630 68.868 0.020 0.000 2.324 71 T HN 0.128 nan 8.240 nan 0.000 0.330 72 L N 0.515 121.755 121.223 0.027 0.000 2.461 72 L HA 0.212 4.553 4.340 0.000 0.000 0.259 72 L C 0.824 177.727 176.870 0.056 0.000 1.248 72 L CA 0.246 55.104 54.840 0.030 0.000 0.823 72 L CB 0.109 42.163 42.059 -0.009 0.000 1.111 72 L HN 0.572 nan 8.230 nan 0.000 0.516 73 H N -1.345 117.726 119.070 0.002 0.000 3.242 73 H HA 0.112 4.668 4.556 0.000 0.000 0.262 73 H C -0.389 174.940 175.328 0.001 0.000 1.556 73 H CA -0.488 55.561 56.048 0.002 0.000 1.220 73 H CB 0.496 30.259 29.762 0.002 0.000 1.910 73 H HN 0.409 nan 8.280 nan 0.000 0.798 74 K N 0.364 120.961 120.400 0.329 0.000 2.265 74 K HA -0.300 4.020 4.320 0.000 0.000 0.102 74 K C 0.951 177.604 176.600 0.089 0.000 1.250 74 K CA 1.853 58.232 56.287 0.153 0.000 0.615 74 K CB -1.439 31.106 32.500 0.076 0.000 0.481 74 K HN 0.731 nan 8.250 nan 0.000 1.041 75 N N 1.540 120.272 118.700 0.054 0.000 2.515 75 N HA 0.040 4.781 4.740 0.000 0.000 0.185 75 N C 1.737 177.264 175.510 0.029 0.000 1.109 75 N CA 0.446 53.516 53.050 0.034 0.000 0.903 75 N CB -0.040 38.461 38.487 0.023 0.000 0.969 75 N HN 0.524 nan 8.380 nan 0.000 0.450 76 A N 2.014 124.858 122.820 0.039 0.000 1.859 76 A HA -0.167 4.153 4.320 0.000 0.000 0.217 76 A C 2.479 180.073 177.584 0.017 0.000 1.198 76 A CA 1.942 53.998 52.037 0.031 0.000 0.629 76 A CB -0.966 18.062 19.000 0.047 0.000 0.830 76 A HN 0.327 nan 8.150 nan 0.000 0.446 77 A N -0.454 122.373 122.820 0.010 0.000 1.940 77 A HA 0.096 4.416 4.320 0.000 0.000 0.219 77 A C 2.508 180.089 177.584 -0.006 0.000 1.176 77 A CA 2.433 54.463 52.037 -0.012 0.000 0.631 77 A CB -1.037 17.938 19.000 -0.040 0.000 0.814 77 A HN 1.161 nan 8.150 nan 0.000 0.446 78 A N -0.428 122.393 122.820 0.002 0.000 1.873 78 A HA -0.137 4.183 4.320 0.000 0.000 0.215 78 A C 2.243 179.829 177.584 0.003 0.000 1.186 78 A CA 1.742 53.780 52.037 0.002 0.000 0.616 78 A CB -0.506 18.498 19.000 0.007 0.000 0.823 78 A HN 0.564 nan 8.150 nan 0.000 0.442 79 R N -0.782 119.722 120.500 0.007 0.000 2.080 79 R HA -0.156 4.184 4.340 0.000 0.000 0.236 79 R C 2.371 178.674 176.300 0.003 0.000 1.137 79 R CA 1.469 57.573 56.100 0.006 0.000 0.943 79 R CB -0.243 30.062 30.300 0.009 0.000 0.846 79 R HN 0.328 nan 8.270 nan 0.000 0.431 80 R N 0.943 121.445 120.500 0.003 0.000 2.119 80 R HA -0.178 4.162 4.340 0.000 0.000 0.246 80 R C 2.114 178.414 176.300 -0.001 0.000 1.146 80 R CA 1.867 57.967 56.100 0.001 0.000 0.962 80 R CB -0.380 29.919 30.300 -0.001 0.000 0.863 80 R HN 0.393 nan 8.270 nan 0.000 0.442 81 K N 0.321 120.720 120.400 -0.003 0.000 2.005 81 K HA -0.036 4.284 4.320 0.000 0.000 0.206 81 K C 2.126 178.725 176.600 -0.002 0.000 1.044 81 K CA 1.441 57.726 56.287 -0.003 0.000 0.942 81 K CB -0.267 32.230 32.500 -0.005 0.000 0.727 81 K HN 0.194 nan 8.250 nan 0.000 0.439 82 S N 1.320 117.020 115.700 -0.000 0.000 2.461 82 S HA -0.195 4.275 4.470 0.000 0.000 0.246 82 S C 1.830 176.430 174.600 0.001 0.000 1.007 82 S CA 1.203 59.403 58.200 0.001 0.000 0.976 82 S CB -0.309 62.892 63.200 0.002 0.000 0.763 82 S HN 0.247 nan 8.310 nan 0.000 0.508 83 R N -0.653 119.847 120.500 0.001 0.000 2.225 83 R HA 0.356 4.696 4.340 0.000 0.000 0.194 83 R C 2.201 178.501 176.300 0.000 0.000 0.957 83 R CA 0.179 56.280 56.100 0.001 0.000 1.042 83 R CB -0.235 30.066 30.300 0.002 0.000 1.004 83 R HN 0.297 nan 8.270 nan 0.000 0.509 84 L N 1.799 123.021 121.223 -0.001 0.000 1.982 84 L HA -0.067 4.273 4.340 0.000 0.000 0.206 84 L C 2.227 179.096 176.870 -0.001 0.000 1.078 84 L CA 1.903 56.743 54.840 -0.001 0.000 0.749 84 L CB -0.656 41.402 42.059 -0.002 0.000 0.894 84 L HN 0.193 nan 8.230 nan 0.000 0.436 85 M N -1.307 118.292 119.600 -0.002 0.000 2.435 85 M HA -0.195 4.285 4.480 0.000 0.000 0.262 85 M C 2.151 178.450 176.300 -0.001 0.000 1.065 85 M CA 1.472 56.771 55.300 -0.001 0.000 1.076 85 M CB -0.734 31.865 32.600 -0.002 0.000 1.403 85 M HN 0.212 nan 8.290 nan 0.000 0.454 86 R N 1.596 122.096 120.500 -0.001 0.000 2.056 86 R HA -0.125 4.215 4.340 0.000 0.000 0.227 86 R C 2.294 178.594 176.300 -0.000 0.000 1.149 86 R CA 1.879 57.978 56.100 -0.000 0.000 0.937 86 R CB -0.175 30.125 30.300 0.000 0.000 0.835 86 R HN 0.268 nan 8.270 nan 0.000 0.430 87 K N 0.410 120.811 120.400 0.000 0.000 2.074 87 K HA -0.119 4.201 4.320 0.000 0.000 0.209 87 K C 1.858 178.458 176.600 -0.000 0.000 1.048 87 K CA 1.871 58.158 56.287 0.000 0.000 0.926 87 K CB -0.557 31.944 32.500 0.000 0.000 0.713 87 K HN 0.122 nan 8.250 nan 0.000 0.444 88 V N 0.944 120.858 119.914 -0.000 0.000 2.252 88 V HA -0.303 3.818 4.120 0.000 0.000 0.249 88 V C 2.598 178.692 176.094 -0.001 0.000 1.056 88 V CA 2.433 64.732 62.300 -0.001 0.000 1.022 88 V CB -0.589 31.234 31.823 -0.001 0.000 0.641 88 V HN 0.460 nan 8.190 nan 0.000 0.445 89 R N -0.096 120.404 120.500 -0.001 0.000 2.127 89 R HA -0.172 4.168 4.340 0.000 0.000 0.238 89 R C 1.641 177.941 176.300 -0.000 0.000 1.134 89 R CA 1.425 57.525 56.100 -0.000 0.000 0.975 89 R CB -0.109 30.190 30.300 -0.000 0.000 0.865 89 R HN 0.583 nan 8.270 nan 0.000 0.447 90 Q N -0.039 119.761 119.800 -0.000 0.000 2.620 90 Q HA 0.176 4.516 4.340 0.000 0.000 0.333 90 Q C 0.256 176.256 176.000 0.000 0.000 1.017 90 Q CA -0.081 55.722 55.803 0.000 0.000 0.962 90 Q CB 0.635 29.373 28.738 0.000 0.000 1.297 90 Q HN 0.377 nan 8.270 nan 0.000 0.419 91 L N -2.191 119.031 121.223 -0.000 0.000 3.174 91 L HA 0.071 4.411 4.340 0.000 0.000 0.313 91 L C 1.155 178.025 176.870 -0.000 0.000 1.021 91 L CA 0.181 55.021 54.840 -0.000 0.000 1.269 91 L CB 0.306 42.364 42.059 -0.000 0.000 2.173 91 L HN 0.259 nan 8.230 nan 0.000 0.591 92 L N 0.895 122.117 121.223 -0.000 0.000 2.249 92 L HA -0.017 4.323 4.340 0.000 0.000 0.207 92 L C 2.450 179.319 176.870 -0.000 0.000 1.090 92 L CA 0.625 55.465 54.840 -0.000 0.000 0.802 92 L CB -0.292 41.767 42.059 -0.000 0.000 0.947 92 L HN 0.310 nan 8.230 nan 0.000 0.453 93 E N 1.960 122.160 120.200 -0.000 0.000 2.396 93 E HA -0.190 4.160 4.350 0.000 0.000 0.200 93 E C 0.937 177.537 176.600 -0.000 0.000 1.023 93 E CA 1.103 57.502 56.400 -0.000 0.000 0.857 93 E CB -0.166 29.534 29.700 -0.000 0.000 0.775 93 E HN 0.326 nan 8.360 nan 0.000 0.525 94 A N 1.092 123.912 122.820 -0.000 0.000 3.091 94 A HA 0.558 4.878 4.320 0.000 0.000 0.264 94 A C 0.632 178.216 177.584 -0.000 0.000 1.673 94 A CA 0.304 52.341 52.037 -0.000 0.000 1.362 94 A CB -0.929 18.070 19.000 -0.000 0.000 1.137 94 A HN 0.766 nan 8.150 nan 0.000 0.617 95 A N -0.227 122.593 122.820 -0.000 0.000 2.429 95 A HA 0.055 4.375 4.320 0.000 0.000 0.290 95 A C 1.162 178.746 177.584 -0.000 0.000 1.439 95 A CA 1.193 53.230 52.037 -0.000 0.000 0.731 95 A CB -1.393 17.607 19.000 -0.000 0.000 1.138 95 A HN 1.962 nan 8.150 nan 0.000 0.384 96 G N -0.503 108.297 108.800 -0.000 0.000 2.626 96 G HA2 0.622 4.582 3.960 0.000 0.000 0.193 96 G HA3 0.622 4.582 3.960 0.000 0.000 0.193 96 G C 0.924 175.824 174.900 -0.000 0.000 1.195 96 G CA 1.491 46.591 45.100 -0.000 0.000 0.864 96 G HN 2.524 nan 8.290 nan 0.000 0.790 97 A N 1.788 124.608 122.820 -0.000 0.000 1.532 97 A HA 0.028 4.348 4.320 0.000 0.000 0.206 97 A C -1.445 176.138 177.584 -0.001 0.000 1.201 97 A CA 0.395 52.432 52.037 -0.000 0.000 0.699 97 A CB -1.103 17.897 19.000 -0.000 0.000 1.152 97 A HN 0.361 nan 8.150 nan 0.000 0.209 98 P HA 0.096 nan 4.420 nan 0.000 0.260 98 P C 0.833 178.132 177.300 -0.001 0.000 1.172 98 P CA 0.274 63.374 63.100 -0.001 0.000 0.760 98 P CB 0.517 32.217 31.700 -0.001 0.000 0.773 99 L N 4.116 125.338 121.223 -0.001 0.000 2.140 99 L HA 0.125 4.465 4.340 0.000 0.000 0.201 99 L C 1.523 178.393 176.870 -0.001 0.000 1.191 99 L CA -0.208 54.632 54.840 -0.001 0.000 0.825 99 L CB -0.802 41.256 42.059 -0.001 0.000 0.970 99 L HN 0.258 nan 8.230 nan 0.000 0.477 100 I N 2.015 122.584 120.570 -0.001 0.000 2.792 100 I HA 0.002 4.172 4.170 0.000 0.000 0.284 100 I C 1.025 177.141 176.117 -0.001 0.000 1.166 100 I CA -0.144 61.155 61.300 -0.001 0.000 1.375 100 I CB 0.275 38.274 38.000 -0.001 0.000 1.421 100 I HN 0.260 nan 8.210 nan 0.000 0.544 101 G N 6.740 115.539 108.800 -0.001 0.000 3.266 101 G HA2 0.341 4.301 3.960 0.000 0.000 0.238 101 G HA3 0.341 4.301 3.960 0.000 0.000 0.238 101 G C 0.574 175.473 174.900 -0.002 0.000 1.076 101 G CA 0.036 45.136 45.100 -0.001 0.000 1.804 101 G HN 0.961 nan 8.290 nan 0.000 0.600 102 G N -1.124 107.675 108.800 -0.002 0.000 2.543 102 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 102 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 102 G C 1.248 176.147 174.900 -0.002 0.000 1.310 102 G CA 0.074 45.173 45.100 -0.002 0.000 1.025 102 G HN 0.963 nan 8.290 nan 0.000 0.502 103 G N -0.305 108.494 108.800 -0.003 0.000 2.868 103 G HA2 -0.359 3.601 3.960 0.000 0.000 0.368 103 G HA3 -0.359 3.601 3.960 0.000 0.000 0.368 103 G C 0.901 175.800 174.900 -0.002 0.000 1.209 103 G CA 1.014 46.112 45.100 -0.003 0.000 1.065 103 G HN 1.184 nan 8.290 nan 0.000 0.679 104 L N 2.167 123.389 121.223 -0.002 0.000 2.499 104 L HA 0.441 4.781 4.340 0.000 0.000 0.273 104 L C 0.846 177.715 176.870 -0.001 0.000 1.195 104 L CA 0.340 55.179 54.840 -0.002 0.000 0.882 104 L CB 0.566 42.624 42.059 -0.001 0.000 1.133 104 L HN 0.706 nan 8.230 nan 0.000 0.483 105 S N 4.867 120.566 115.700 -0.001 0.000 2.422 105 S HA 0.671 5.141 4.470 0.000 0.000 0.308 105 S C 0.217 174.816 174.600 -0.001 0.000 1.097 105 S CA -0.576 57.623 58.200 -0.001 0.000 1.099 105 S CB 1.545 64.744 63.200 -0.001 0.000 0.976 105 S HN 0.908 nan 8.310 nan 0.000 0.471 106 A N 0.000 122.820 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486