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 2uxc_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG 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 0.004 0.000 0.687 9 N N 1.143 119.847 118.700 0.007 0.000 2.681 9 N HA -0.148 4.592 4.740 -0.000 0.000 0.265 9 N C -1.478 174.037 175.510 0.009 0.000 1.157 9 N CA 0.252 53.308 53.050 0.009 0.000 0.674 9 N CB -0.306 38.186 38.487 0.008 0.000 0.887 9 N HN 0.346 nan 8.380 nan 0.000 0.557 10 L N 1.798 123.027 121.223 0.010 0.000 2.328 10 L HA 0.226 4.566 4.340 -0.000 0.000 0.280 10 L C 1.441 178.319 176.870 0.014 0.000 1.111 10 L CA 0.374 55.220 54.840 0.010 0.000 0.909 10 L CB 0.199 42.263 42.059 0.008 0.000 1.277 10 L HN 0.279 nan 8.230 nan 0.000 0.433 11 S N 3.460 119.168 115.700 0.013 0.000 2.444 11 S HA -0.174 4.296 4.470 -0.000 0.000 0.244 11 S C 1.419 176.030 174.600 0.019 0.000 1.025 11 S CA 1.394 59.603 58.200 0.014 0.000 0.995 11 S CB -0.136 63.070 63.200 0.011 0.000 0.781 11 S HN 0.786 nan 8.310 nan 0.000 0.496 12 A N 0.834 123.665 122.820 0.018 0.000 2.958 12 A HA 0.366 4.686 4.320 -0.000 0.000 0.247 12 A C 0.766 178.370 177.584 0.034 0.000 1.679 12 A CA -0.138 51.913 52.037 0.022 0.000 1.345 12 A CB -0.654 18.356 19.000 0.017 0.000 1.013 12 A HN 0.394 nan 8.150 nan 0.000 0.641 13 L N -2.025 119.224 121.223 0.044 0.000 2.817 13 L HA 0.341 4.681 4.340 -0.000 0.000 0.248 13 L C 1.592 178.511 176.870 0.081 0.000 1.133 13 L CA 0.548 55.433 54.840 0.076 0.000 0.935 13 L CB -0.750 41.351 42.059 0.069 0.000 1.266 13 L HN 0.374 nan 8.230 nan 0.000 0.535 14 K N 0.539 120.966 120.400 0.046 0.000 2.211 14 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 14 K C 2.006 178.626 176.600 0.034 0.000 1.050 14 K CA 0.745 57.049 56.287 0.028 0.000 0.945 14 K CB 0.136 32.646 32.500 0.018 0.000 0.732 14 K HN 0.165 nan 8.250 nan 0.000 0.451 15 R N 0.026 120.558 120.500 0.054 0.000 2.075 15 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 15 R C 2.246 178.607 176.300 0.101 0.000 1.126 15 R CA 1.458 57.594 56.100 0.060 0.000 0.963 15 R CB -0.850 29.483 30.300 0.054 0.000 0.858 15 R HN 0.431 nan 8.270 nan 0.000 0.435 16 H N 1.162 120.233 119.070 0.002 0.000 2.293 16 H HA -0.025 4.531 4.556 0.000 0.000 0.300 16 H C 2.091 177.419 175.328 0.001 0.000 1.082 16 H CA 2.071 58.120 56.048 0.002 0.000 1.308 16 H CB -0.131 29.631 29.762 0.001 0.000 1.375 16 H HN 0.001 nan 8.280 nan 0.000 0.495 17 R N 0.150 120.599 120.500 -0.085 0.000 2.136 17 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 17 R C 2.452 178.691 176.300 -0.102 0.000 1.131 17 R CA 2.545 58.560 56.100 -0.141 0.000 0.937 17 R CB -0.168 30.101 30.300 -0.053 0.000 0.863 17 R HN 0.557 nan 8.270 nan 0.000 0.435 18 Q N -0.352 119.425 119.800 -0.038 0.000 2.084 18 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 18 Q C 2.203 178.194 176.000 -0.015 0.000 0.978 18 Q CA 1.966 57.756 55.803 -0.021 0.000 0.844 18 Q CB -0.104 28.634 28.738 0.000 0.000 0.898 18 Q HN 0.501 nan 8.270 nan 0.000 0.426 19 S N 1.187 116.891 115.700 0.007 0.000 2.387 19 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 19 S C 1.977 176.578 174.600 0.003 0.000 1.035 19 S CA 1.118 59.335 58.200 0.028 0.000 1.014 19 S CB -0.673 62.581 63.200 0.090 0.000 0.836 19 S HN 0.306 nan 8.310 nan 0.000 0.466 20 L N 0.934 122.130 121.223 -0.044 0.000 2.083 20 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 20 L C 2.781 179.628 176.870 -0.037 0.000 1.083 20 L CA 1.499 56.306 54.840 -0.054 0.000 0.752 20 L CB -0.564 41.421 42.059 -0.123 0.000 0.899 20 L HN 0.333 nan 8.230 nan 0.000 0.433 21 K N 0.035 120.412 120.400 -0.039 0.000 2.057 21 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 21 K C 2.282 178.872 176.600 -0.017 0.000 1.050 21 K CA 1.062 57.333 56.287 -0.027 0.000 0.935 21 K CB -0.097 32.388 32.500 -0.026 0.000 0.715 21 K HN 0.278 nan 8.250 nan 0.000 0.439 22 R N 0.703 121.196 120.500 -0.012 0.000 2.066 22 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 22 R C 2.463 178.760 176.300 -0.006 0.000 1.131 22 R CA 1.262 57.358 56.100 -0.007 0.000 0.955 22 R CB -0.319 29.981 30.300 0.001 0.000 0.851 22 R HN 0.153 nan 8.270 nan 0.000 0.432 23 R N 0.964 121.464 120.500 -0.001 0.000 2.113 23 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 23 R C 2.088 178.385 176.300 -0.004 0.000 1.142 23 R CA 1.686 57.787 56.100 0.002 0.000 0.953 23 R CB -0.389 29.916 30.300 0.009 0.000 0.860 23 R HN 0.097 nan 8.270 nan 0.000 0.438 24 L N 0.718 121.936 121.223 -0.008 0.000 2.017 24 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 24 L C 2.710 179.574 176.870 -0.011 0.000 1.073 24 L CA 1.957 56.791 54.840 -0.010 0.000 0.745 24 L CB -0.577 41.474 42.059 -0.013 0.000 0.894 24 L HN 0.167 nan 8.230 nan 0.000 0.432 25 R N -0.384 120.108 120.500 -0.013 0.000 2.097 25 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 25 R C 2.173 178.463 176.300 -0.017 0.000 1.135 25 R CA 1.916 58.007 56.100 -0.016 0.000 0.934 25 R CB -0.332 29.958 30.300 -0.017 0.000 0.846 25 R HN 0.429 nan 8.270 nan 0.000 0.431 26 N N 0.668 119.357 118.700 -0.017 0.000 2.007 26 N HA -0.249 4.491 4.740 -0.000 0.000 0.197 26 N C 1.572 177.073 175.510 -0.014 0.000 1.050 26 N CA 1.703 54.741 53.050 -0.019 0.000 0.856 26 N CB -0.525 37.954 38.487 -0.014 0.000 1.050 26 N HN 0.232 nan 8.380 nan 0.000 0.423 27 K N 0.812 121.206 120.400 -0.009 0.000 2.097 27 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 27 K C 1.928 178.523 176.600 -0.008 0.000 1.052 27 K CA 1.982 58.266 56.287 -0.006 0.000 0.932 27 K CB -0.245 32.252 32.500 -0.004 0.000 0.716 27 K HN 0.216 nan 8.250 nan 0.000 0.455 28 A N 0.640 123.455 122.820 -0.010 0.000 1.898 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 28 A C 1.909 179.486 177.584 -0.011 0.000 1.181 28 A CA 1.734 53.766 52.037 -0.010 0.000 0.620 28 A CB -0.361 18.633 19.000 -0.010 0.000 0.819 28 A HN 0.356 nan 8.150 nan 0.000 0.442 29 K N -0.011 120.380 120.400 -0.015 0.000 2.057 29 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 29 K C 2.061 178.652 176.600 -0.015 0.000 1.049 29 K CA 1.459 57.736 56.287 -0.017 0.000 0.931 29 K CB -0.120 32.364 32.500 -0.025 0.000 0.714 29 K HN 0.344 nan 8.250 nan 0.000 0.440 30 K N 0.591 120.984 120.400 -0.013 0.000 2.002 30 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 30 K C 2.314 178.909 176.600 -0.007 0.000 1.048 30 K CA 1.521 57.802 56.287 -0.010 0.000 0.930 30 K CB -0.277 32.218 32.500 -0.008 0.000 0.714 30 K HN 0.042 nan 8.250 nan 0.000 0.438 31 S N 1.591 117.287 115.700 -0.006 0.000 2.368 31 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 31 S C 2.252 176.849 174.600 -0.005 0.000 1.044 31 S CA 1.615 59.812 58.200 -0.005 0.000 1.062 31 S CB -0.536 62.661 63.200 -0.005 0.000 0.931 31 S HN 0.479 nan 8.310 nan 0.000 0.440 32 A N 1.894 124.710 122.820 -0.006 0.000 1.859 32 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 32 A C 2.133 179.714 177.584 -0.006 0.000 1.198 32 A CA 1.793 53.826 52.037 -0.006 0.000 0.629 32 A CB -1.015 17.980 19.000 -0.008 0.000 0.830 32 A HN 0.488 nan 8.150 nan 0.000 0.446 33 I N -0.486 120.080 120.570 -0.006 0.000 2.113 33 I HA -0.371 3.799 4.170 -0.000 0.000 0.242 33 I C 2.561 178.676 176.117 -0.004 0.000 1.064 33 I CA 2.220 63.517 61.300 -0.005 0.000 1.320 33 I CB -0.565 37.431 38.000 -0.006 0.000 1.028 33 I HN 0.365 nan 8.210 nan 0.000 0.406 34 K N 0.341 120.739 120.400 -0.003 0.000 2.009 34 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 34 K C 2.121 178.719 176.600 -0.002 0.000 1.049 34 K CA 2.126 58.412 56.287 -0.002 0.000 0.929 34 K CB -0.491 32.008 32.500 -0.002 0.000 0.714 34 K HN 0.320 nan 8.250 nan 0.000 0.440 35 T N 2.141 116.694 114.554 -0.002 0.000 2.720 35 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 35 T C 1.869 176.567 174.700 -0.002 0.000 1.037 35 T CA 1.098 63.197 62.100 -0.002 0.000 1.144 35 T CB -0.183 68.683 68.868 -0.003 0.000 0.864 35 T HN 0.110 nan 8.240 nan 0.000 0.444 36 L N 0.674 121.895 121.223 -0.002 0.000 2.056 36 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 36 L C 2.906 179.775 176.870 -0.001 0.000 1.078 36 L CA 1.016 55.855 54.840 -0.002 0.000 0.749 36 L CB -0.722 41.335 42.059 -0.003 0.000 0.901 36 L HN 0.261 nan 8.230 nan 0.000 0.433 37 S N 0.289 115.988 115.700 -0.001 0.000 2.359 37 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 37 S C 1.880 176.479 174.600 -0.000 0.000 1.038 37 S CA 1.543 59.742 58.200 -0.001 0.000 1.051 37 S CB -0.251 62.949 63.200 -0.000 0.000 0.944 37 S HN 0.358 nan 8.310 nan 0.000 0.433 38 K N 1.181 121.581 120.400 -0.001 0.000 2.089 38 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 38 K C 2.247 178.847 176.600 -0.000 0.000 1.048 38 K CA 1.433 57.720 56.287 -0.000 0.000 0.926 38 K CB -0.209 32.291 32.500 -0.000 0.000 0.714 38 K HN 0.265 nan 8.250 nan 0.000 0.448 39 K N 0.671 121.070 120.400 -0.001 0.000 2.063 39 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 39 K C 2.127 178.727 176.600 -0.001 0.000 1.048 39 K CA 1.423 57.709 56.287 -0.001 0.000 0.928 39 K CB -0.090 32.409 32.500 -0.001 0.000 0.713 39 K HN 0.188 nan 8.250 nan 0.000 0.442 40 A N 0.269 123.088 122.820 -0.000 0.000 1.930 40 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 40 A C 2.171 179.755 177.584 0.000 0.000 1.176 40 A CA 1.069 53.106 52.037 -0.000 0.000 0.632 40 A CB -0.372 18.628 19.000 -0.000 0.000 0.819 40 A HN 0.158 nan 8.150 nan 0.000 0.445 41 V N -0.002 119.912 119.914 0.000 0.000 2.407 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 41 V C 2.772 178.867 176.094 0.000 0.000 1.055 41 V CA 2.068 64.368 62.300 0.000 0.000 1.049 41 V CB -0.593 31.231 31.823 0.000 0.000 0.662 41 V HN 0.548 nan 8.190 nan 0.000 0.455 42 Q N -0.303 119.497 119.800 0.000 0.000 2.046 42 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 42 Q C 2.262 178.262 176.000 -0.000 0.000 0.975 42 Q CA 1.753 57.556 55.803 -0.000 0.000 0.836 42 Q CB -0.323 28.415 28.738 -0.000 0.000 0.896 42 Q HN 0.577 nan 8.270 nan 0.000 0.428 43 L N -0.095 121.128 121.223 -0.000 0.000 2.017 43 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 43 L C 2.526 179.396 176.870 0.000 0.000 1.073 43 L CA 1.158 55.998 54.840 -0.000 0.000 0.745 43 L CB -0.742 41.317 42.059 -0.000 0.000 0.894 43 L HN 0.137 nan 8.230 nan 0.000 0.432 44 A N -0.496 122.324 122.820 0.000 0.000 1.873 44 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 44 A C 2.284 179.868 177.584 0.000 0.000 1.193 44 A CA 2.144 54.181 52.037 0.000 0.000 0.629 44 A CB -0.796 18.204 19.000 0.000 0.000 0.826 44 A HN 0.482 nan 8.150 nan 0.000 0.447 45 Q N 0.191 119.991 119.800 0.000 0.000 2.045 45 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 45 Q C 1.492 177.493 176.000 0.000 0.000 0.991 45 Q CA 2.252 58.055 55.803 0.000 0.000 0.851 45 Q CB -0.454 28.284 28.738 0.000 0.000 0.911 45 Q HN 0.784 nan 8.270 nan 0.000 0.418 46 E N -0.827 119.373 120.200 0.000 0.000 2.527 46 E HA -0.040 4.310 4.350 -0.000 0.000 0.204 46 E C 0.888 177.488 176.600 0.000 0.000 1.132 46 E CA 0.314 56.714 56.400 0.000 0.000 0.905 46 E CB -0.437 29.263 29.700 0.000 0.000 0.875 46 E HN 0.696 nan 8.360 nan 0.000 0.548 47 G N 1.815 110.615 108.800 0.000 0.000 2.257 47 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 47 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 47 G C 0.261 175.161 174.900 0.000 0.000 0.984 47 G CA 0.343 45.443 45.100 0.000 0.000 0.626 47 G HN 0.279 nan 8.290 nan 0.000 0.540 48 K N 1.261 121.661 120.400 0.000 0.000 2.245 48 K HA 0.490 4.810 4.320 -0.000 0.000 0.281 48 K C 1.608 178.208 176.600 0.000 0.000 1.079 48 K CA 0.176 56.463 56.287 0.000 0.000 1.000 48 K CB 0.768 33.268 32.500 -0.000 0.000 1.038 48 K HN 0.389 nan 8.250 nan 0.000 0.430 49 A N 3.397 126.217 122.820 0.000 0.000 1.832 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 49 A C 2.118 179.702 177.584 0.000 0.000 1.204 49 A CA 1.172 53.210 52.037 0.000 0.000 0.606 49 A CB -0.298 18.703 19.000 0.000 0.000 0.849 49 A HN 0.828 nan 8.150 nan 0.000 0.445 50 E N 0.321 120.521 120.200 0.000 0.000 2.147 50 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 50 E C 1.937 178.537 176.600 -0.000 0.000 1.005 50 E CA 1.819 58.219 56.400 0.000 0.000 0.810 50 E CB -0.141 29.559 29.700 0.000 0.000 0.736 50 E HN 0.865 nan 8.360 nan 0.000 0.460 51 E N -0.485 119.715 120.200 -0.000 0.000 2.190 51 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 51 E C 2.073 178.673 176.600 -0.000 0.000 0.978 51 E CA 0.589 56.989 56.400 -0.000 0.000 0.839 51 E CB -0.124 29.576 29.700 -0.000 0.000 0.787 51 E HN 0.241 nan 8.360 nan 0.000 0.473 52 A N 2.112 124.932 122.820 -0.000 0.000 1.908 52 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 52 A C 2.287 179.871 177.584 0.000 0.000 1.181 52 A CA 1.194 53.231 52.037 -0.000 0.000 0.627 52 A CB -0.713 18.287 19.000 0.000 0.000 0.818 52 A HN 0.248 nan 8.150 nan 0.000 0.445 53 L N -0.797 120.426 121.223 0.000 0.000 2.027 53 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 53 L C 2.614 179.484 176.870 0.000 0.000 1.074 53 L CA 1.837 56.678 54.840 0.000 0.000 0.745 53 L CB -0.485 41.574 42.059 0.000 0.000 0.898 53 L HN 0.460 nan 8.230 nan 0.000 0.433 54 K N 0.837 121.237 120.400 -0.000 0.000 2.052 54 K HA -0.257 4.063 4.320 -0.000 0.000 0.215 54 K C 2.035 178.635 176.600 -0.000 0.000 1.053 54 K CA 1.969 58.256 56.287 -0.000 0.000 0.934 54 K CB -0.212 32.288 32.500 -0.000 0.000 0.717 54 K HN 0.249 nan 8.250 nan 0.000 0.450 55 I N 0.678 121.247 120.570 -0.001 0.000 2.286 55 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 55 I C 2.690 178.807 176.117 -0.001 0.000 1.104 55 I CA 0.801 62.100 61.300 -0.001 0.000 1.397 55 I CB -0.266 37.733 38.000 -0.001 0.000 1.072 55 I HN 0.390 nan 8.210 nan 0.000 0.417 56 M N 0.843 120.443 119.600 -0.000 0.000 2.144 56 M HA -0.297 4.183 4.480 -0.000 0.000 0.260 56 M C 2.408 178.708 176.300 0.000 0.000 1.067 56 M CA 1.948 57.248 55.300 -0.000 0.000 1.095 56 M CB -0.349 32.252 32.600 0.000 0.000 1.365 56 M HN 0.086 nan 8.290 nan 0.000 0.406 57 R N 0.339 120.839 120.500 -0.000 0.000 2.081 57 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 57 R C 2.093 178.392 176.300 -0.000 0.000 1.131 57 R CA 1.866 57.966 56.100 0.000 0.000 0.960 57 R CB -0.080 30.220 30.300 0.000 0.000 0.856 57 R HN 0.410 nan 8.270 nan 0.000 0.436 58 K N -0.532 119.868 120.400 -0.001 0.000 2.026 58 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 58 K C 2.122 178.720 176.600 -0.002 0.000 1.048 58 K CA 1.394 57.680 56.287 -0.002 0.000 0.929 58 K CB -0.253 32.246 32.500 -0.002 0.000 0.713 58 K HN 0.209 nan 8.250 nan 0.000 0.439 59 A N 1.789 124.608 122.820 -0.002 0.000 1.917 59 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 59 A C 2.131 179.714 177.584 -0.002 0.000 1.182 59 A CA 1.976 54.012 52.037 -0.002 0.000 0.633 59 A CB -0.599 18.400 19.000 -0.001 0.000 0.819 59 A HN 0.468 nan 8.150 nan 0.000 0.448 60 E N -0.445 119.755 120.200 -0.000 0.000 2.038 60 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 60 E C 2.252 178.852 176.600 0.000 0.000 1.000 60 E CA 1.551 57.951 56.400 0.001 0.000 0.803 60 E CB -0.263 29.438 29.700 0.001 0.000 0.750 60 E HN 0.556 nan 8.360 nan 0.000 0.448 61 S N 0.033 115.733 115.700 -0.001 0.000 2.353 61 S HA -0.168 4.301 4.470 -0.000 0.000 0.222 61 S C 2.088 176.685 174.600 -0.004 0.000 1.035 61 S CA 1.365 59.564 58.200 -0.002 0.000 1.025 61 S CB -0.419 62.780 63.200 -0.002 0.000 0.902 61 S HN 0.363 nan 8.310 nan 0.000 0.440 62 L N 0.801 122.021 121.223 -0.005 0.000 2.043 62 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 62 L C 2.422 179.286 176.870 -0.011 0.000 1.075 62 L CA 1.510 56.344 54.840 -0.009 0.000 0.752 62 L CB -0.592 41.462 42.059 -0.008 0.000 0.891 62 L HN 0.416 nan 8.230 nan 0.000 0.432 63 I N -0.422 120.144 120.570 -0.007 0.000 2.142 63 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 63 I C 2.237 178.350 176.117 -0.007 0.000 1.078 63 I CA 1.389 62.685 61.300 -0.007 0.000 1.343 63 I CB -0.431 37.568 38.000 -0.001 0.000 1.046 63 I HN 0.288 nan 8.210 nan 0.000 0.405 64 D N 1.053 121.452 120.400 -0.002 0.000 2.123 64 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 64 D C 2.182 178.478 176.300 -0.006 0.000 0.992 64 D CA 1.360 55.362 54.000 0.003 0.000 0.833 64 D CB -0.140 40.664 40.800 0.007 0.000 0.954 64 D HN 0.342 nan 8.370 nan 0.000 0.455 65 K N 0.701 121.094 120.400 -0.013 0.000 2.097 65 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 65 K C 2.177 178.748 176.600 -0.048 0.000 1.049 65 K CA 1.013 57.286 56.287 -0.023 0.000 0.933 65 K CB -0.071 32.418 32.500 -0.019 0.000 0.717 65 K HN 0.009 nan 8.250 nan 0.000 0.442 66 A N 1.543 124.336 122.820 -0.046 0.000 1.940 66 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 66 A C 2.228 179.739 177.584 -0.122 0.000 1.176 66 A CA 1.934 53.930 52.037 -0.068 0.000 0.631 66 A CB -0.576 18.397 19.000 -0.045 0.000 0.814 66 A HN 0.341 nan 8.150 nan 0.000 0.446 67 A N -1.462 121.306 122.820 -0.087 0.000 2.238 67 A HA 0.196 4.516 4.320 -0.000 0.000 0.208 67 A C 1.781 179.294 177.584 -0.119 0.000 1.177 67 A CA 1.411 53.389 52.037 -0.098 0.000 0.804 67 A CB -0.266 18.758 19.000 0.038 0.000 0.823 67 A HN 0.358 nan 8.150 nan 0.000 0.482 68 K N 0.269 120.599 120.400 -0.117 0.000 2.057 68 K HA 0.052 4.372 4.320 -0.000 0.000 0.206 68 K C 1.237 177.767 176.600 -0.116 0.000 1.050 68 K CA 1.414 57.676 56.287 -0.042 0.000 0.935 68 K CB -0.396 32.086 32.500 -0.030 0.000 0.715 68 K HN 0.418 nan 8.250 nan 0.000 0.439 69 G N -1.436 107.171 108.800 -0.323 0.000 2.990 69 G HA2 0.213 4.173 3.960 -0.000 0.000 0.208 69 G HA3 0.213 4.173 3.960 -0.000 0.000 0.208 69 G C -0.435 173.947 174.900 -0.864 0.000 1.334 69 G CA -0.007 44.884 45.100 -0.348 0.000 1.024 69 G HN 0.166 nan 8.290 nan 0.000 0.574 70 S N -0.872 114.631 115.700 -0.328 0.000 2.768 70 S HA 0.168 4.638 4.470 -0.000 0.000 0.246 70 S C 1.180 175.707 174.600 -0.121 0.000 1.006 70 S CA 0.459 58.565 58.200 -0.156 0.000 1.075 70 S CB 0.168 63.418 63.200 0.084 0.000 0.786 70 S HN 0.344 nan 8.310 nan 0.000 0.468 71 T N 1.825 116.263 114.554 -0.193 0.000 2.814 71 T HA 0.283 4.633 4.350 -0.000 0.000 0.254 71 T C 1.354 176.019 174.700 -0.059 0.000 1.037 71 T CA 0.826 62.869 62.100 -0.094 0.000 1.143 71 T CB -0.133 68.682 68.868 -0.089 0.000 0.866 71 T HN 0.393 nan 8.240 nan 0.000 0.431 72 L N -1.929 119.249 121.223 -0.077 0.000 2.586 72 L HA 0.297 4.637 4.340 -0.000 0.000 0.204 72 L C 1.041 177.960 176.870 0.080 0.000 1.053 72 L CA -0.094 54.744 54.840 -0.003 0.000 0.856 72 L CB -0.190 41.866 42.059 -0.006 0.000 1.192 72 L HN 0.271 nan 8.230 nan 0.000 0.484 73 H N 1.021 120.092 119.070 0.002 0.000 1.452 73 H HA -0.220 4.336 4.556 -0.000 0.000 0.090 73 H C 0.507 175.836 175.328 0.002 0.000 2.831 73 H CA 1.068 57.117 56.048 0.002 0.000 1.901 73 H CB -0.542 29.221 29.762 0.002 0.000 2.257 73 H HN 0.012 nan 8.280 nan 0.000 0.961 74 K N -0.923 119.562 120.400 0.142 0.000 2.458 74 K HA -0.236 4.084 4.320 -0.000 0.000 0.146 74 K C 1.070 177.699 176.600 0.047 0.000 1.423 74 K CA 1.669 57.986 56.287 0.050 0.000 0.757 74 K CB -1.159 31.365 32.500 0.040 0.000 0.547 74 K HN 0.786 nan 8.250 nan 0.000 1.002 75 N N 0.842 119.560 118.700 0.029 0.000 2.314 75 N HA 0.131 4.871 4.740 -0.000 0.000 0.200 75 N C 1.178 176.702 175.510 0.024 0.000 1.135 75 N CA 0.737 53.801 53.050 0.023 0.000 0.835 75 N CB 0.192 38.687 38.487 0.013 0.000 0.989 75 N HN 0.500 nan 8.380 nan 0.000 0.478 76 A N 1.159 123.998 122.820 0.031 0.000 1.929 76 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 76 A C 2.395 179.992 177.584 0.022 0.000 1.176 76 A CA 1.389 53.441 52.037 0.026 0.000 0.628 76 A CB -0.452 18.566 19.000 0.030 0.000 0.816 76 A HN 0.301 nan 8.150 nan 0.000 0.444 77 A N 0.206 123.043 122.820 0.028 0.000 1.858 77 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 77 A C 2.551 180.144 177.584 0.016 0.000 1.190 77 A CA 2.327 54.377 52.037 0.021 0.000 0.617 77 A CB -1.244 17.773 19.000 0.029 0.000 0.827 77 A HN 1.112 nan 8.150 nan 0.000 0.443 78 A N -0.309 122.522 122.820 0.018 0.000 1.892 78 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 78 A C 2.263 179.854 177.584 0.010 0.000 1.188 78 A CA 1.786 53.831 52.037 0.013 0.000 0.631 78 A CB -0.575 18.433 19.000 0.013 0.000 0.822 78 A HN 0.565 nan 8.150 nan 0.000 0.447 79 R N -0.803 119.703 120.500 0.011 0.000 2.080 79 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 79 R C 2.511 178.816 176.300 0.007 0.000 1.137 79 R CA 1.593 57.699 56.100 0.008 0.000 0.943 79 R CB -0.442 29.863 30.300 0.009 0.000 0.846 79 R HN 0.526 nan 8.270 nan 0.000 0.431 80 R N 1.191 121.696 120.500 0.007 0.000 2.097 80 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 80 R C 2.231 178.534 176.300 0.005 0.000 1.135 80 R CA 1.677 57.780 56.100 0.005 0.000 0.934 80 R CB -0.534 29.769 30.300 0.005 0.000 0.846 80 R HN 0.296 nan 8.270 nan 0.000 0.431 81 K N 0.491 120.894 120.400 0.005 0.000 2.063 81 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 81 K C 2.415 179.017 176.600 0.004 0.000 1.048 81 K CA 1.577 57.867 56.287 0.005 0.000 0.928 81 K CB -0.267 32.236 32.500 0.006 0.000 0.713 81 K HN 0.068 nan 8.250 nan 0.000 0.442 82 S N 0.870 116.573 115.700 0.005 0.000 2.351 82 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 82 S C 1.933 176.535 174.600 0.004 0.000 1.035 82 S CA 1.268 59.470 58.200 0.004 0.000 1.031 82 S CB -0.072 63.130 63.200 0.005 0.000 0.928 82 S HN 0.230 nan 8.310 nan 0.000 0.433 83 R N 0.452 120.954 120.500 0.004 0.000 2.120 83 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 83 R C 2.384 178.685 176.300 0.002 0.000 1.123 83 R CA 1.161 57.263 56.100 0.003 0.000 0.975 83 R CB -0.498 29.804 30.300 0.003 0.000 0.866 83 R HN 0.411 nan 8.270 nan 0.000 0.446 84 L N 0.614 121.839 121.223 0.002 0.000 2.007 84 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 84 L C 2.230 179.101 176.870 0.002 0.000 1.073 84 L CA 1.536 56.377 54.840 0.002 0.000 0.744 84 L CB -0.185 41.875 42.059 0.002 0.000 0.898 84 L HN 0.268 nan 8.230 nan 0.000 0.435 85 M N -0.929 118.672 119.600 0.002 0.000 2.446 85 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 85 M C 2.103 178.404 176.300 0.002 0.000 1.066 85 M CA 1.083 56.384 55.300 0.002 0.000 1.087 85 M CB -0.400 32.202 32.600 0.002 0.000 1.406 85 M HN 0.206 nan 8.290 nan 0.000 0.459 86 R N 1.042 121.543 120.500 0.002 0.000 2.052 86 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 86 R C 2.088 178.389 176.300 0.002 0.000 1.165 86 R CA 1.643 57.744 56.100 0.002 0.000 0.939 86 R CB -0.335 29.966 30.300 0.002 0.000 0.834 86 R HN 0.122 nan 8.270 nan 0.000 0.435 87 K N -0.369 120.032 120.400 0.001 0.000 2.103 87 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 87 K C 1.794 178.395 176.600 0.001 0.000 1.048 87 K CA 1.617 57.905 56.287 0.001 0.000 0.930 87 K CB -0.040 32.461 32.500 0.001 0.000 0.716 87 K HN 0.070 nan 8.250 nan 0.000 0.444 88 V N 0.847 120.761 119.914 0.001 0.000 2.244 88 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 88 V C 2.462 178.556 176.094 0.001 0.000 1.042 88 V CA 2.028 64.329 62.300 0.001 0.000 1.006 88 V CB -0.566 31.257 31.823 0.001 0.000 0.641 88 V HN 0.390 nan 8.190 nan 0.000 0.446 89 R N -0.473 120.028 120.500 0.001 0.000 2.117 89 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 89 R C 2.390 178.690 176.300 0.001 0.000 1.143 89 R CA 2.052 58.153 56.100 0.001 0.000 0.968 89 R CB -0.153 30.148 30.300 0.001 0.000 0.863 89 R HN 0.618 nan 8.270 nan 0.000 0.444 90 Q N 0.009 119.810 119.800 0.001 0.000 2.020 90 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 90 Q C 2.247 178.248 176.000 0.001 0.000 0.974 90 Q CA 1.300 57.104 55.803 0.001 0.000 0.829 90 Q CB -0.035 28.703 28.738 0.001 0.000 0.894 90 Q HN 0.351 nan 8.270 nan 0.000 0.433 91 L N 0.671 121.894 121.223 0.001 0.000 2.187 91 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 91 L C 1.701 178.571 176.870 0.001 0.000 1.100 91 L CA 0.687 55.527 54.840 0.001 0.000 0.765 91 L CB -0.241 41.818 42.059 0.001 0.000 0.904 91 L HN 0.298 nan 8.230 nan 0.000 0.437 92 L N -0.077 121.146 121.223 0.001 0.000 2.693 92 L HA -0.032 4.308 4.340 -0.000 0.000 0.242 92 L C 0.550 177.421 176.870 0.001 0.000 1.157 92 L CA 0.054 54.894 54.840 0.001 0.000 0.929 92 L CB -0.243 41.816 42.059 0.001 0.000 1.103 92 L HN 0.147 nan 8.230 nan 0.000 0.430 93 E N 1.156 121.356 120.200 0.001 0.000 2.280 93 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 93 E C 0.491 177.092 176.600 0.000 0.000 1.325 93 E CA -0.009 56.391 56.400 0.001 0.000 1.486 93 E CB 0.898 30.598 29.700 0.001 0.000 1.466 93 E HN 0.213 nan 8.360 nan 0.000 0.473 94 A N 0.132 122.952 122.820 0.000 0.000 2.524 94 A HA 0.556 4.876 4.320 -0.000 0.000 0.267 94 A C 0.841 178.426 177.584 0.000 0.000 0.881 94 A CA 0.203 52.240 52.037 0.000 0.000 1.077 94 A CB 0.187 19.188 19.000 0.000 0.000 1.220 94 A HN 0.339 nan 8.150 nan 0.000 0.488 95 A N -1.698 121.122 122.820 0.000 0.000 3.462 95 A HA -0.026 4.294 4.320 -0.000 0.000 0.231 95 A C 2.248 179.833 177.584 0.000 0.000 1.281 95 A CA 1.426 53.463 52.037 0.000 0.000 1.268 95 A CB -2.129 16.871 19.000 0.000 0.000 1.111 95 A HN 2.119 nan 8.150 nan 0.000 0.881 96 G N 0.194 108.994 108.800 0.000 0.000 2.908 96 G HA2 0.305 4.265 3.960 -0.000 0.000 0.218 96 G HA3 0.305 4.265 3.960 -0.000 0.000 0.218 96 G C 1.393 176.293 174.900 0.000 0.000 1.311 96 G CA 2.839 47.939 45.100 0.000 0.000 0.787 96 G HN 2.722 nan 8.290 nan 0.000 0.700 97 A N -1.314 121.506 122.820 0.000 0.000 1.856 97 A HA 0.077 4.397 4.320 -0.000 0.000 0.234 97 A C -1.624 175.961 177.584 0.000 0.000 1.328 97 A CA 0.432 52.469 52.037 0.000 0.000 0.673 97 A CB -1.783 17.217 19.000 0.000 0.000 1.190 97 A HN 0.800 nan 8.150 nan 0.000 0.248 98 P HA 0.063 nan 4.420 nan 0.000 0.237 98 P C 1.308 178.608 177.300 0.000 0.000 1.149 98 P CA 0.427 63.527 63.100 0.001 0.000 1.254 98 P CB -0.143 31.557 31.700 0.001 0.000 1.382 99 L N 3.676 124.899 121.223 0.000 0.000 1.955 99 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 99 L C 2.438 179.308 176.870 0.000 0.000 1.072 99 L CA 1.615 56.455 54.840 0.000 0.000 0.755 99 L CB -0.722 41.337 42.059 0.000 0.000 0.888 99 L HN 0.239 nan 8.230 nan 0.000 0.432 100 I N 0.519 121.089 120.570 0.000 0.000 3.564 100 I HA 0.044 4.214 4.170 -0.000 0.000 0.294 100 I C 1.253 177.371 176.117 0.000 0.000 1.289 100 I CA 0.372 61.673 61.300 0.000 0.000 1.325 100 I CB -0.537 37.463 38.000 0.000 0.000 1.039 100 I HN 0.448 nan 8.210 nan 0.000 0.474 101 G N 1.639 110.439 108.800 0.001 0.000 2.467 101 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.302 101 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.302 101 G C 0.887 175.788 174.900 0.001 0.000 0.930 101 G CA 0.453 45.554 45.100 0.001 0.000 1.008 101 G HN 0.623 nan 8.290 nan 0.000 0.512 102 G N 0.518 109.318 108.800 0.001 0.000 2.768 102 G HA2 0.146 4.106 3.960 -0.000 0.000 0.181 102 G HA3 0.146 4.106 3.960 -0.000 0.000 0.181 102 G C 1.749 176.650 174.900 0.001 0.000 1.477 102 G CA 1.263 46.363 45.100 0.001 0.000 0.826 102 G HN 1.265 nan 8.290 nan 0.000 0.600 103 G N -0.385 108.415 108.800 0.001 0.000 2.464 103 G HA2 0.208 4.168 3.960 -0.000 0.000 0.217 103 G HA3 0.208 4.168 3.960 -0.000 0.000 0.217 103 G C 0.844 175.745 174.900 0.002 0.000 1.138 103 G CA -0.164 44.937 45.100 0.001 0.000 0.793 103 G HN 0.371 nan 8.290 nan 0.000 0.539 104 L N 1.898 123.122 121.223 0.001 0.000 2.426 104 L HA 0.282 4.622 4.340 -0.000 0.000 0.271 104 L C 0.466 177.337 176.870 0.001 0.000 1.169 104 L CA -0.299 54.542 54.840 0.001 0.000 0.836 104 L CB 1.306 43.366 42.059 0.001 0.000 1.112 104 L HN 0.146 nan 8.230 nan 0.000 0.465 105 S N 1.742 117.443 115.700 0.001 0.000 2.475 105 S HA 0.642 5.112 4.470 -0.000 0.000 0.249 105 S C -0.038 174.563 174.600 0.001 0.000 1.298 105 S CA -0.817 57.384 58.200 0.001 0.000 1.125 105 S CB 1.111 64.312 63.200 0.002 0.000 1.054 105 S HN 0.691 nan 8.310 nan 0.000 0.484 106 A N 0.000 122.821 122.820 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 52.038 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