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 1occ_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.216 113.484 115.700 -0.000 0.000 3.000 2 S HA 0.511 4.981 4.470 0.000 0.000 0.826 2 S C 0.279 174.879 174.600 -0.001 0.000 0.910 2 S CA 0.891 59.090 58.200 -0.000 0.000 1.391 2 S CB -1.224 61.976 63.200 -0.000 0.000 0.990 2 S HN 3.353 nan 8.310 nan 0.000 0.237 3 G N 1.075 109.875 108.800 -0.001 0.000 2.353 3 G HA2 0.574 4.534 3.960 0.000 0.000 0.615 3 G HA3 0.574 4.534 3.960 0.000 0.000 0.615 3 G C 0.133 175.033 174.900 -0.001 0.000 1.280 3 G CA 0.454 45.554 45.100 -0.001 0.000 1.000 3 G HN 2.197 nan 8.290 nan 0.000 0.516 4 G N -3.229 105.570 108.800 -0.001 0.000 2.815 4 G HA2 0.878 4.838 3.960 0.000 0.000 0.305 4 G HA3 0.878 4.838 3.960 0.000 0.000 0.305 4 G C 0.736 175.635 174.900 -0.001 0.000 1.277 4 G CA 1.179 46.278 45.100 -0.001 0.000 0.795 4 G HN 2.573 nan 8.290 nan 0.000 0.528 5 G N -2.157 106.642 108.800 -0.002 0.000 2.367 5 G HA2 0.230 4.190 3.960 0.000 0.000 0.181 5 G HA3 0.230 4.190 3.960 0.000 0.000 0.181 5 G C 0.407 175.306 174.900 -0.002 0.000 1.000 5 G CA 0.747 45.846 45.100 -0.002 0.000 0.693 5 G HN 2.079 nan 8.290 nan 0.000 0.480 6 V N 0.357 120.269 119.914 -0.003 0.000 2.539 6 V HA 0.852 4.972 4.120 0.000 0.000 0.292 6 V C -1.386 174.706 176.094 -0.003 0.000 1.045 6 V CA -1.884 60.414 62.300 -0.003 0.000 0.945 6 V CB 0.848 32.669 31.823 -0.003 0.000 0.993 6 V HN 0.084 nan 8.190 nan 0.000 0.464 7 P HA 0.378 nan 4.420 nan 0.000 0.271 7 P C -0.169 177.128 177.300 -0.005 0.000 1.244 7 P CA -0.015 63.082 63.100 -0.005 0.000 0.793 7 P CB 0.338 32.035 31.700 -0.006 0.000 0.984 8 T N -3.476 111.075 114.554 -0.005 0.000 2.930 8 T HA 0.310 4.660 4.350 0.000 0.000 0.290 8 T C 0.541 175.237 174.700 -0.007 0.000 1.052 8 T CA -0.677 61.420 62.100 -0.005 0.000 1.017 8 T CB 1.308 70.174 68.868 -0.003 0.000 1.137 8 T HN 0.126 nan 8.240 nan 0.000 0.511 9 D N 0.248 120.644 120.400 -0.007 0.000 2.084 9 D HA -0.108 4.532 4.640 0.000 0.000 0.194 9 D C 1.866 178.160 176.300 -0.009 0.000 0.990 9 D CA 0.960 54.954 54.000 -0.010 0.000 0.826 9 D CB -0.139 40.655 40.800 -0.010 0.000 0.971 9 D HN 0.674 nan 8.370 nan 0.000 0.453 10 E N 0.856 121.053 120.200 -0.006 0.000 2.187 10 E HA -0.216 4.134 4.350 0.000 0.000 0.199 10 E C 1.699 178.297 176.600 -0.004 0.000 1.004 10 E CA 1.187 57.585 56.400 -0.003 0.000 0.813 10 E CB 0.090 29.790 29.700 -0.000 0.000 0.736 10 E HN 0.674 nan 8.360 nan 0.000 0.468 11 E N -1.287 118.910 120.200 -0.005 0.000 2.447 11 E HA 0.011 4.361 4.350 0.000 0.000 0.204 11 E C 1.793 178.388 176.600 -0.008 0.000 0.977 11 E CA 0.010 56.407 56.400 -0.005 0.000 0.950 11 E CB 0.083 29.781 29.700 -0.004 0.000 0.975 11 E HN 0.054 nan 8.360 nan 0.000 0.496 12 Q N 0.634 120.428 119.800 -0.010 0.000 2.185 12 Q HA 0.335 4.675 4.340 0.000 0.000 0.234 12 Q C -0.019 175.971 176.000 -0.018 0.000 0.819 12 Q CA 0.058 55.853 55.803 -0.012 0.000 0.961 12 Q CB 1.054 29.786 28.738 -0.011 0.000 1.140 12 Q HN 0.260 nan 8.270 nan 0.000 0.492 13 A N 0.518 123.326 122.820 -0.020 0.000 2.462 13 A HA 0.403 4.723 4.320 0.000 0.000 0.243 13 A C 0.131 177.694 177.584 -0.035 0.000 1.076 13 A CA 0.504 52.524 52.037 -0.028 0.000 0.773 13 A CB 0.786 19.768 19.000 -0.029 0.000 1.010 13 A HN 0.252 nan 8.150 nan 0.000 0.493 14 T N 0.509 115.037 114.554 -0.044 0.000 2.626 14 T HA 0.665 5.015 4.350 0.000 0.000 0.279 14 T C 0.874 175.530 174.700 -0.073 0.000 0.983 14 T CA 1.031 63.100 62.100 -0.051 0.000 1.059 14 T CB 0.425 69.270 68.868 -0.038 0.000 1.396 14 T HN 2.504 nan 8.240 nan 0.000 0.519 15 G N 0.891 109.646 108.800 -0.076 0.000 2.564 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.309 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.309 15 G C 0.891 175.697 174.900 -0.157 0.000 1.320 15 G CA 0.559 45.600 45.100 -0.099 0.000 0.941 15 G HN 1.073 nan 8.290 nan 0.000 0.543 16 L N 0.643 121.754 121.223 -0.187 0.000 2.129 16 L HA -0.021 4.319 4.340 0.000 0.000 0.212 16 L C 2.610 179.322 176.870 -0.264 0.000 1.087 16 L CA 3.041 57.700 54.840 -0.300 0.000 0.757 16 L CB -0.706 41.163 42.059 -0.316 0.000 0.896 16 L HN 0.827 nan 8.230 nan 0.000 0.434 17 E N -0.578 119.522 120.200 -0.167 0.000 2.038 17 E HA -0.315 4.035 4.350 0.000 0.000 0.195 17 E C 2.427 178.961 176.600 -0.109 0.000 1.000 17 E CA 1.458 57.786 56.400 -0.119 0.000 0.803 17 E CB -0.178 29.474 29.700 -0.080 0.000 0.750 17 E HN 0.482 nan 8.360 nan 0.000 0.448 18 R N 0.449 120.884 120.500 -0.108 0.000 2.091 18 R HA -0.178 4.162 4.340 0.000 0.000 0.238 18 R C 2.216 178.452 176.300 -0.106 0.000 1.136 18 R CA 1.936 57.984 56.100 -0.087 0.000 0.959 18 R CB -0.058 30.196 30.300 -0.077 0.000 0.856 18 R HN 0.243 nan 8.270 nan 0.000 0.437 19 E N -0.268 119.806 120.200 -0.211 0.000 2.070 19 E HA -0.210 4.140 4.350 0.000 0.000 0.197 19 E C 1.932 178.498 176.600 -0.057 0.000 1.004 19 E CA 1.844 58.057 56.400 -0.312 0.000 0.805 19 E CB -0.123 29.128 29.700 -0.748 0.000 0.744 19 E HN 0.390 nan 8.360 nan 0.000 0.451 20 V N -0.725 119.145 119.914 -0.073 0.000 2.809 20 V HA -0.160 3.960 4.120 0.000 0.000 0.256 20 V C 2.096 178.222 176.094 0.054 0.000 1.080 20 V CA 1.536 63.871 62.300 0.059 0.000 1.102 20 V CB -0.272 31.562 31.823 0.018 0.000 0.705 20 V HN 0.233 nan 8.190 nan 0.000 0.475 21 M N -0.109 119.496 119.600 0.009 0.000 2.077 21 M HA -0.050 4.430 4.480 0.000 0.000 0.261 21 M C 2.059 178.380 176.300 0.035 0.000 1.070 21 M CA 2.201 57.510 55.300 0.015 0.000 1.125 21 M CB -0.151 32.446 32.600 -0.006 0.000 1.339 21 M HN 0.405 nan 8.290 nan 0.000 0.409 22 L N 0.152 121.401 121.223 0.043 0.000 1.988 22 L HA -0.116 4.224 4.340 0.000 0.000 0.207 22 L C 2.834 179.758 176.870 0.090 0.000 1.071 22 L CA 1.216 56.093 54.840 0.062 0.000 0.744 22 L CB -1.232 40.870 42.059 0.071 0.000 0.893 22 L HN 0.409 nan 8.230 nan 0.000 0.433 23 A N 0.279 123.188 122.820 0.147 0.000 1.958 23 A HA -0.307 4.013 4.320 0.000 0.000 0.221 23 A C 2.490 180.133 177.584 0.098 0.000 1.178 23 A CA 2.270 54.400 52.037 0.155 0.000 0.642 23 A CB -0.866 18.288 19.000 0.256 0.000 0.816 23 A HN 0.474 nan 8.150 nan 0.000 0.453 24 A N 0.492 123.366 122.820 0.090 0.000 1.930 24 A HA -0.157 4.163 4.320 0.000 0.000 0.217 24 A C 2.184 179.796 177.584 0.046 0.000 1.175 24 A CA 1.673 53.748 52.037 0.065 0.000 0.627 24 A CB -0.505 18.529 19.000 0.057 0.000 0.815 24 A HN 0.764 nan 8.150 nan 0.000 0.443 25 R N -0.257 120.268 120.500 0.042 0.000 2.148 25 R HA 0.012 4.352 4.340 0.000 0.000 0.223 25 R C 1.351 177.667 176.300 0.028 0.000 1.088 25 R CA 1.524 57.642 56.100 0.031 0.000 0.985 25 R CB -0.356 29.960 30.300 0.027 0.000 0.880 25 R HN 0.324 nan 8.270 nan 0.000 0.451 26 K N 0.237 120.656 120.400 0.033 0.000 2.525 26 K HA 0.129 4.449 4.320 0.000 0.000 0.192 26 K C 0.881 177.492 176.600 0.019 0.000 1.029 26 K CA 0.607 56.909 56.287 0.024 0.000 1.029 26 K CB 0.422 32.937 32.500 0.025 0.000 0.814 26 K HN 0.532 nan 8.250 nan 0.000 0.503 27 G N 0.868 109.683 108.800 0.024 0.000 2.199 27 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 27 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 27 G C -0.074 174.838 174.900 0.020 0.000 0.982 27 G CA 0.075 45.188 45.100 0.020 0.000 0.632 27 G HN 0.364 nan 8.290 nan 0.000 0.529 28 Q N -0.094 119.719 119.800 0.021 0.000 2.212 28 Q HA 0.579 4.919 4.340 0.000 0.000 0.238 28 Q C -0.547 175.477 176.000 0.039 0.000 0.955 28 Q CA -0.124 55.687 55.803 0.014 0.000 0.906 28 Q CB 1.255 29.985 28.738 -0.013 0.000 1.215 28 Q HN 0.193 nan 8.270 nan 0.000 0.478 29 D N 0.479 120.900 120.400 0.034 0.000 2.468 29 D HA 0.206 4.846 4.640 0.000 0.000 0.272 29 D C -1.933 174.405 176.300 0.063 0.000 1.221 29 D CA -1.714 52.328 54.000 0.070 0.000 0.860 29 D CB 0.843 41.681 40.800 0.064 0.000 1.190 29 D HN 0.244 nan 8.370 nan 0.000 0.509 30 P HA -0.103 nan 4.420 nan 0.000 0.223 30 P C 0.286 177.418 177.300 -0.280 0.000 1.151 30 P CA 0.660 63.707 63.100 -0.089 0.000 0.787 30 P CB 0.102 31.670 31.700 -0.221 0.000 0.788 31 Y N 0.191 120.579 120.300 0.148 0.000 2.708 31 Y HA 0.240 4.790 4.550 0.000 0.000 0.287 31 Y C 0.563 176.499 175.900 0.060 0.000 1.145 31 Y CA -0.725 57.434 58.100 0.098 0.000 1.249 31 Y CB -0.904 37.607 38.460 0.086 0.000 1.152 31 Y HN -0.089 nan 8.280 nan 0.000 0.532 32 N N 1.380 120.145 118.700 0.109 0.000 2.678 32 N HA -0.253 4.487 4.740 0.000 0.000 0.268 32 N C 0.604 176.163 175.510 0.082 0.000 1.010 32 N CA 0.797 53.893 53.050 0.076 0.000 0.784 32 N CB -0.844 37.666 38.487 0.038 0.000 0.905 32 N HN 0.551 nan 8.380 nan 0.000 0.552 33 I N -0.763 119.862 120.570 0.091 0.000 3.462 33 I HA 0.007 4.177 4.170 0.000 0.000 0.290 33 I C 0.524 176.672 176.117 0.052 0.000 1.236 33 I CA 0.475 61.819 61.300 0.073 0.000 1.418 33 I CB 0.272 38.321 38.000 0.081 0.000 1.102 33 I HN 0.086 nan 8.210 nan 0.000 0.441 34 L N 0.351 121.604 121.223 0.051 0.000 2.334 34 L HA 0.513 4.853 4.340 0.000 0.000 0.270 34 L C 0.322 177.212 176.870 0.033 0.000 1.018 34 L CA -0.621 54.242 54.840 0.038 0.000 0.811 34 L CB 1.059 43.141 42.059 0.037 0.000 1.271 34 L HN -0.111 nan 8.230 nan 0.000 0.443 35 A N 2.220 125.056 122.820 0.026 0.000 2.354 35 A HA 0.631 4.951 4.320 0.000 0.000 0.281 35 A C -2.234 175.364 177.584 0.023 0.000 1.174 35 A CA -1.065 50.985 52.037 0.022 0.000 0.828 35 A CB -0.729 18.282 19.000 0.017 0.000 1.099 35 A HN 0.538 nan 8.150 nan 0.000 0.516 36 P HA 0.130 nan 4.420 nan 0.000 0.267 36 P C -0.639 176.678 177.300 0.029 0.000 1.205 36 P CA 0.043 63.161 63.100 0.031 0.000 0.765 36 P CB 0.545 32.268 31.700 0.038 0.000 0.828 37 K N 2.181 122.596 120.400 0.025 0.000 2.234 37 K HA 0.578 4.898 4.320 0.000 0.000 0.282 37 K C 0.103 176.716 176.600 0.021 0.000 1.039 37 K CA -0.623 55.676 56.287 0.020 0.000 0.928 37 K CB 0.687 33.196 32.500 0.014 0.000 1.039 37 K HN 0.387 nan 8.250 nan 0.000 0.470 38 A N 2.765 125.597 122.820 0.019 0.000 2.425 38 A HA 0.308 4.628 4.320 0.000 0.000 0.242 38 A C 0.684 178.265 177.584 -0.005 0.000 1.077 38 A CA -0.085 51.959 52.037 0.012 0.000 0.781 38 A CB -0.086 18.921 19.000 0.011 0.000 1.020 38 A HN 0.883 nan 8.150 nan 0.000 0.494 39 T N -1.529 113.011 114.554 -0.023 0.000 2.892 39 T HA 0.416 4.766 4.350 0.000 0.000 0.280 39 T C 1.390 176.068 174.700 -0.037 0.000 1.004 39 T CA 0.215 62.298 62.100 -0.029 0.000 0.950 39 T CB 0.481 69.326 68.868 -0.037 0.000 1.309 39 T HN 1.214 nan 8.240 nan 0.000 0.592 40 S N -0.985 114.695 115.700 -0.034 0.000 2.481 40 S HA 0.211 4.681 4.470 0.000 0.000 0.231 40 S C 2.055 176.635 174.600 -0.034 0.000 0.996 40 S CA 0.704 58.887 58.200 -0.029 0.000 0.942 40 S CB -1.344 61.841 63.200 -0.025 0.000 0.768 40 S HN 2.123 nan 8.310 nan 0.000 0.520 41 G N 1.495 110.262 108.800 -0.057 0.000 2.168 41 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 41 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 41 G C 0.324 175.261 174.900 0.061 0.000 0.977 41 G CA 0.729 45.792 45.100 -0.062 0.000 0.659 41 G HN 1.204 nan 8.290 nan 0.000 0.533 42 T N -2.314 112.240 114.554 -0.000 0.000 2.766 42 T HA 0.441 4.791 4.350 0.000 0.000 0.295 42 T C 1.381 175.878 174.700 -0.338 0.000 1.024 42 T CA 0.629 62.696 62.100 -0.054 0.000 1.018 42 T CB 1.410 70.235 68.868 -0.071 0.000 1.002 42 T HN 0.314 nan 8.240 nan 0.000 0.532 43 K N 0.581 120.565 120.400 -0.693 0.000 2.160 43 K HA -0.170 4.150 4.320 0.000 0.000 0.206 43 K C 2.157 178.523 176.600 -0.389 0.000 1.047 43 K CA 1.745 57.463 56.287 -0.949 0.000 0.930 43 K CB -0.046 32.109 32.500 -0.575 0.000 0.720 43 K HN 0.806 nan 8.250 nan 0.000 0.450 44 E N -0.583 119.476 120.200 -0.234 0.000 2.318 44 E HA -0.098 4.252 4.350 0.000 0.000 0.193 44 E C 0.034 176.579 176.600 -0.093 0.000 0.998 44 E CA 0.628 56.952 56.400 -0.127 0.000 0.859 44 E CB 0.201 29.847 29.700 -0.090 0.000 0.812 44 E HN 0.134 nan 8.360 nan 0.000 0.492 45 D N 2.096 122.436 120.400 -0.099 0.000 2.886 45 D HA 0.217 4.857 4.640 0.000 0.000 0.355 45 D C -2.511 173.752 176.300 -0.062 0.000 1.274 45 D CA -2.464 51.498 54.000 -0.063 0.000 0.836 45 D CB 0.815 41.584 40.800 -0.050 0.000 1.109 45 D HN -0.028 nan 8.370 nan 0.000 0.488 46 P HA 0.062 nan 4.420 nan 0.000 0.272 46 P C -0.083 177.182 177.300 -0.058 0.000 1.223 46 P CA -0.389 62.688 63.100 -0.038 0.000 0.784 46 P CB 0.952 32.665 31.700 0.022 0.000 0.923 47 N N 1.775 120.387 118.700 -0.146 0.000 2.475 47 N HA 0.127 4.867 4.740 0.000 0.000 0.267 47 N C -0.128 175.412 175.510 0.051 0.000 1.169 47 N CA -0.048 52.952 53.050 -0.084 0.000 0.947 47 N CB 0.352 38.717 38.487 -0.204 0.000 1.061 47 N HN 0.369 nan 8.380 nan 0.000 0.466 48 L N 2.892 124.154 121.223 0.065 0.000 2.261 48 L HA 0.259 4.599 4.340 0.000 0.000 0.289 48 L C -0.077 176.857 176.870 0.106 0.000 1.059 48 L CA -0.692 54.199 54.840 0.085 0.000 0.816 48 L CB 0.962 43.052 42.059 0.052 0.000 1.191 48 L HN 0.105 nan 8.230 nan 0.000 0.431 49 V N 5.903 125.897 119.914 0.134 0.000 2.339 49 V HA 0.221 4.341 4.120 0.000 0.000 0.261 49 V C -1.976 174.171 176.094 0.088 0.000 1.058 49 V CA -1.593 60.776 62.300 0.114 0.000 0.897 49 V CB 0.743 32.639 31.823 0.122 0.000 1.052 49 V HN 0.561 nan 8.190 nan 0.000 0.480 50 P HA 0.284 nan 4.420 nan 0.000 0.272 50 P C -0.348 177.003 177.300 0.085 0.000 1.223 50 P CA 0.180 63.339 63.100 0.098 0.000 0.784 50 P CB 0.842 32.621 31.700 0.131 0.000 0.923 51 S N 1.258 117.014 115.700 0.094 0.000 2.547 51 S HA 0.394 4.864 4.470 0.000 0.000 0.270 51 S C -0.058 174.570 174.600 0.048 0.000 1.150 51 S CA -0.609 57.614 58.200 0.038 0.000 0.850 51 S CB 0.591 63.820 63.200 0.048 0.000 1.118 51 S HN 0.393 nan 8.310 nan 0.000 0.461 52 I N 2.814 123.360 120.570 -0.041 0.000 3.875 52 I HA 0.204 4.374 4.170 0.000 0.000 0.329 52 I C 0.040 176.163 176.117 0.011 0.000 1.295 52 I CA 0.656 61.944 61.300 -0.021 0.000 1.129 52 I CB -0.307 37.605 38.000 -0.147 0.000 1.008 52 I HN 0.740 nan 8.210 nan 0.000 0.413 53 T N -0.635 113.932 114.554 0.022 0.000 2.565 53 T HA 0.225 4.575 4.350 0.000 0.000 0.253 53 T C 0.356 175.082 174.700 0.042 0.000 0.868 53 T CA -0.550 61.567 62.100 0.028 0.000 1.213 53 T CB 0.363 69.244 68.868 0.022 0.000 1.518 53 T HN 0.118 nan 8.240 nan 0.000 0.474 54 N N 1.447 120.173 118.700 0.043 0.000 2.282 54 N HA 0.185 4.925 4.740 0.000 0.000 0.240 54 N C -0.565 174.999 175.510 0.090 0.000 1.182 54 N CA -0.514 52.577 53.050 0.067 0.000 0.874 54 N CB 0.433 38.958 38.487 0.063 0.000 1.126 54 N HN 0.821 nan 8.380 nan 0.000 0.516 55 K N -0.808 119.627 120.400 0.058 0.000 2.589 55 K HA 0.445 4.765 4.320 0.000 0.000 0.265 55 K C -1.668 175.045 176.600 0.189 0.000 0.935 55 K CA -0.818 55.485 56.287 0.027 0.000 0.850 55 K CB 2.096 34.471 32.500 -0.207 0.000 1.372 55 K HN -0.007 nan 8.250 nan 0.000 0.420 56 R N 2.985 123.626 120.500 0.234 0.000 2.626 56 R HA 0.423 4.763 4.340 0.000 0.000 0.274 56 R C -1.047 175.247 176.300 -0.010 0.000 1.031 56 R CA -0.773 55.428 56.100 0.168 0.000 0.898 56 R CB 1.547 31.874 30.300 0.045 0.000 1.222 56 R HN 0.760 nan 8.270 nan 0.000 0.455 57 I N 4.032 124.405 120.570 -0.329 0.000 2.471 57 I HA 0.143 4.313 4.170 0.000 0.000 0.286 57 I C -0.058 175.822 176.117 -0.396 0.000 1.079 57 I CA -0.387 60.562 61.300 -0.585 0.000 1.398 57 I CB 1.237 38.763 38.000 -0.790 0.000 1.403 57 I HN 0.202 nan 8.210 nan 0.000 0.530 58 V N 5.388 124.934 119.914 -0.613 0.000 2.483 58 V HA 0.623 4.743 4.120 0.000 0.000 0.295 58 V C 0.525 176.108 176.094 -0.853 0.000 1.035 58 V CA -0.482 61.345 62.300 -0.789 0.000 0.896 58 V CB 1.777 32.875 31.823 -1.209 0.000 0.986 58 V HN 0.909 nan 8.190 nan 0.000 0.447 59 G N 2.029 110.405 108.800 -0.706 0.000 2.478 59 G HA2 0.490 4.450 3.960 0.000 0.000 0.317 59 G HA3 0.490 4.450 3.960 0.000 0.000 0.317 59 G C -1.022 173.414 174.900 -0.773 0.000 1.259 59 G CA -0.319 44.117 45.100 -1.106 0.000 0.933 59 G HN 0.788 nan 8.290 nan 0.000 0.478 60 C N 4.645 123.567 119.300 -0.630 0.000 2.281 60 C HA 0.527 4.987 4.460 0.000 0.000 0.323 60 C C 0.445 175.292 174.990 -0.239 0.000 1.270 60 C CA -0.852 57.996 59.018 -0.283 0.000 1.559 60 C CB -0.928 26.803 27.740 -0.015 0.000 2.239 60 C HN 0.614 nan 8.230 nan 0.000 0.488 61 I N 7.591 128.056 120.570 -0.175 0.000 2.227 61 I HA 0.109 4.279 4.170 0.000 0.000 0.297 61 I C 1.518 177.602 176.117 -0.056 0.000 1.173 61 I CA -0.292 60.932 61.300 -0.127 0.000 1.356 61 I CB 0.010 37.948 38.000 -0.102 0.000 1.485 61 I HN 0.794 nan 8.210 nan 0.000 0.604 62 C N 2.879 122.153 119.300 -0.044 0.000 2.336 62 C HA -0.194 4.266 4.460 0.000 0.000 0.275 62 C C 1.352 176.337 174.990 -0.008 0.000 1.175 62 C CA 0.962 59.974 59.018 -0.010 0.000 1.771 62 C CB -0.906 26.828 27.740 -0.010 0.000 2.030 62 C HN 0.599 nan 8.230 nan 0.000 0.442 63 E N -0.309 119.882 120.200 -0.015 0.000 2.195 63 E HA 0.137 4.487 4.350 0.000 0.000 0.271 63 E C 0.564 177.156 176.600 -0.014 0.000 0.923 63 E CA -0.302 56.091 56.400 -0.011 0.000 0.790 63 E CB 1.222 30.916 29.700 -0.009 0.000 1.155 63 E HN 0.378 nan 8.360 nan 0.000 0.402 64 E N 2.062 122.256 120.200 -0.010 0.000 2.132 64 E HA -0.301 4.049 4.350 0.000 0.000 0.218 64 E C 0.406 176.999 176.600 -0.012 0.000 1.058 64 E CA 1.917 58.311 56.400 -0.010 0.000 0.882 64 E CB 0.167 29.863 29.700 -0.006 0.000 0.774 64 E HN 0.408 nan 8.360 nan 0.000 0.467 65 D N 0.243 120.637 120.400 -0.009 0.000 2.340 65 D HA 0.056 4.696 4.640 0.000 0.000 0.220 65 D C -0.209 176.085 176.300 -0.010 0.000 1.039 65 D CA 0.011 54.006 54.000 -0.008 0.000 0.866 65 D CB -0.429 40.368 40.800 -0.005 0.000 0.913 65 D HN 0.209 nan 8.370 nan 0.000 0.523 66 N N 0.092 118.783 118.700 -0.016 0.000 2.356 66 N HA -0.055 4.685 4.740 0.000 0.000 0.252 66 N C 1.145 176.644 175.510 -0.018 0.000 1.241 66 N CA 0.221 53.260 53.050 -0.019 0.000 0.861 66 N CB 0.740 39.209 38.487 -0.031 0.000 1.075 66 N HN 0.014 nan 8.380 nan 0.000 0.461 67 S N -0.155 115.540 115.700 -0.010 0.000 2.535 67 S HA 0.027 4.497 4.470 0.000 0.000 0.214 67 S C 0.387 174.988 174.600 0.003 0.000 0.980 67 S CA -0.128 58.072 58.200 -0.000 0.000 0.907 67 S CB 0.398 63.602 63.200 0.007 0.000 0.790 67 S HN 0.429 nan 8.310 nan 0.000 0.510 68 T N 2.676 117.223 114.554 -0.011 0.000 2.772 68 T HA 0.564 4.914 4.350 0.000 0.000 0.288 68 T C -0.527 174.124 174.700 -0.082 0.000 0.994 68 T CA -0.517 61.575 62.100 -0.013 0.000 0.951 68 T CB 1.703 70.570 68.868 -0.000 0.000 0.933 68 T HN 0.051 nan 8.240 nan 0.000 0.447 69 V N 4.948 124.781 119.914 -0.134 0.000 2.461 69 V HA 0.297 4.417 4.120 0.000 0.000 0.275 69 V C 0.340 176.088 176.094 -0.577 0.000 1.047 69 V CA -0.878 61.165 62.300 -0.428 0.000 0.955 69 V CB 0.814 32.249 31.823 -0.645 0.000 0.988 69 V HN 0.742 nan 8.190 nan 0.000 0.471 70 I N 4.515 124.795 120.570 -0.483 0.000 2.337 70 I HA 0.248 4.418 4.170 0.000 0.000 0.291 70 I C -0.303 175.571 176.117 -0.405 0.000 1.046 70 I CA -0.151 60.989 61.300 -0.267 0.000 1.324 70 I CB 0.616 38.588 38.000 -0.047 0.000 1.409 70 I HN 0.661 nan 8.210 nan 0.000 0.494 71 W N 8.373 129.670 121.300 -0.006 0.000 2.496 71 W HA 0.609 5.269 4.660 0.000 0.000 0.327 71 W C -0.275 176.236 176.519 -0.014 0.000 1.086 71 W CA -0.492 56.758 57.345 -0.157 0.000 1.222 71 W CB 1.209 30.551 29.460 -0.197 0.000 1.304 71 W HN 0.359 nan 8.180 nan 0.000 0.547 72 F N -0.646 119.306 119.950 0.003 0.000 2.746 72 F HA 0.439 4.966 4.527 0.000 0.000 0.311 72 F C -1.493 174.240 175.800 -0.112 0.000 1.135 72 F CA -2.492 55.481 58.000 -0.045 0.000 0.954 72 F CB 0.373 39.377 39.000 0.007 0.000 1.276 72 F HN 0.294 nan 8.300 nan 0.000 0.440 73 W N 3.706 125.100 121.300 0.157 0.000 2.266 73 W HA 0.547 5.207 4.660 0.000 0.000 0.317 73 W C -0.434 176.088 176.519 0.005 0.000 1.310 73 W CA -0.542 56.773 57.345 -0.050 0.000 1.207 73 W CB 1.163 30.525 29.460 -0.162 0.000 1.199 73 W HN 0.520 nan 8.180 nan 0.000 0.544 74 L N 5.795 127.118 121.223 0.166 0.000 2.265 74 L HA 0.325 4.665 4.340 0.000 0.000 0.289 74 L C 0.085 176.989 176.870 0.056 0.000 1.033 74 L CA -0.539 54.409 54.840 0.181 0.000 0.814 74 L CB 0.282 42.422 42.059 0.134 0.000 1.203 74 L HN 0.450 nan 8.230 nan 0.000 0.423 75 H N 3.761 122.955 119.070 0.206 0.000 2.508 75 H HA 0.210 4.766 4.556 0.000 0.000 0.344 75 H C -0.488 174.905 175.328 0.108 0.000 1.192 75 H CA -0.687 55.440 56.048 0.133 0.000 1.290 75 H CB 1.790 31.607 29.762 0.092 0.000 1.571 75 H HN 0.442 nan 8.280 nan 0.000 0.555 76 K N 0.865 121.401 120.400 0.225 0.000 2.412 76 K HA 0.262 4.582 4.320 0.000 0.000 0.281 76 K C 0.235 176.910 176.600 0.125 0.000 1.027 76 K CA 0.636 57.008 56.287 0.141 0.000 0.989 76 K CB 0.114 32.675 32.500 0.103 0.000 0.935 76 K HN 0.930 nan 8.250 nan 0.000 0.475 77 G N 2.973 111.836 108.800 0.105 0.000 2.240 77 G HA2 -0.118 3.842 3.960 0.000 0.000 0.199 77 G HA3 -0.118 3.842 3.960 0.000 0.000 0.199 77 G C -1.290 173.663 174.900 0.088 0.000 1.342 77 G CA -0.814 44.336 45.100 0.084 0.000 1.145 77 G HN 0.541 nan 8.290 nan 0.000 0.477 78 E N 0.737 120.986 120.200 0.081 0.000 2.404 78 E HA 0.477 4.827 4.350 0.000 0.000 0.261 78 E C 0.979 177.649 176.600 0.117 0.000 1.074 78 E CA 0.405 56.855 56.400 0.083 0.000 0.917 78 E CB 1.137 30.879 29.700 0.070 0.000 0.965 78 E HN 1.022 nan 8.360 nan 0.000 0.433 79 A N 2.880 125.775 122.820 0.124 0.000 2.520 79 A HA 0.007 4.327 4.320 0.000 0.000 0.235 79 A C 0.212 177.911 177.584 0.192 0.000 1.065 79 A CA 0.419 52.561 52.037 0.174 0.000 0.764 79 A CB 0.218 19.329 19.000 0.185 0.000 1.002 79 A HN 0.531 nan 8.150 nan 0.000 0.502 80 Q N 0.232 120.157 119.800 0.209 0.000 2.378 80 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 80 Q C -0.895 175.152 176.000 0.079 0.000 1.083 80 Q CA -0.788 55.101 55.803 0.143 0.000 0.856 80 Q CB 2.094 30.941 28.738 0.182 0.000 1.383 80 Q HN 0.771 nan 8.270 nan 0.000 0.458 81 R N -0.116 120.331 120.500 -0.089 0.000 2.621 81 R HA 0.389 4.729 4.340 0.000 0.000 0.292 81 R C -0.877 175.240 176.300 -0.305 0.000 0.969 81 R CA -0.729 55.257 56.100 -0.190 0.000 0.887 81 R CB 1.714 31.808 30.300 -0.343 0.000 1.180 81 R HN 0.688 nan 8.270 nan 0.000 0.450 82 C N 4.434 123.663 119.300 -0.120 0.000 2.523 82 C HA 0.067 4.527 4.460 0.000 0.000 0.406 82 C C -0.978 173.854 174.990 -0.262 0.000 1.449 82 C CA -1.196 57.688 59.018 -0.223 0.000 1.588 82 C CB 0.037 27.890 27.740 0.188 0.000 2.514 82 C HN 0.689 nan 8.230 nan 0.000 0.606 83 P HA -0.105 nan 4.420 nan 0.000 0.219 83 P C 1.476 178.717 177.300 -0.097 0.000 1.146 83 P CA 2.167 65.150 63.100 -0.195 0.000 0.808 83 P CB 0.020 31.619 31.700 -0.167 0.000 0.779 84 S N -2.020 113.643 115.700 -0.063 0.000 2.503 84 S HA -0.001 4.469 4.470 0.000 0.000 0.215 84 S C 1.457 176.041 174.600 -0.026 0.000 1.003 84 S CA 0.593 58.774 58.200 -0.032 0.000 0.910 84 S CB -1.061 62.130 63.200 -0.015 0.000 0.790 84 S HN 0.342 nan 8.310 nan 0.000 0.514 85 C N -0.942 118.342 119.300 -0.027 0.000 3.489 85 C HA 0.786 5.246 4.460 0.000 0.000 0.264 85 C C 1.567 176.533 174.990 -0.040 0.000 2.026 85 C CA -0.570 58.436 59.018 -0.020 0.000 1.705 85 C CB -0.456 27.284 27.740 0.001 0.000 3.389 85 C HN 0.891 nan 8.230 nan 0.000 0.459 86 G N 1.793 110.543 108.800 -0.084 0.000 2.595 86 G HA2 -0.128 3.832 3.960 0.000 0.000 0.297 86 G HA3 -0.128 3.832 3.960 0.000 0.000 0.297 86 G C 0.238 175.026 174.900 -0.187 0.000 1.181 86 G CA 1.006 46.009 45.100 -0.162 0.000 0.963 86 G HN 1.950 nan 8.290 nan 0.000 0.541 87 T N 0.974 115.430 114.554 -0.163 0.000 0.646 87 T HA -0.105 4.245 4.350 0.000 0.000 0.762 87 T C -0.001 174.527 174.700 -0.285 0.000 0.991 87 T CA 1.623 63.638 62.100 -0.141 0.000 4.018 87 T CB -0.835 68.018 68.868 -0.026 0.000 2.269 87 T HN 1.106 nan 8.240 nan 0.000 0.391 88 H N 1.454 120.403 119.070 -0.202 0.000 2.525 88 H HA 0.607 5.163 4.556 0.000 0.000 0.339 88 H C -0.183 174.914 175.328 -0.386 0.000 1.109 88 H CA -0.028 55.930 56.048 -0.149 0.000 1.352 88 H CB 0.508 30.224 29.762 -0.077 0.000 1.461 88 H HN 0.600 nan 8.280 nan 0.000 0.533 89 Y N 0.570 120.978 120.300 0.179 0.000 2.442 89 Y HA 0.337 4.887 4.550 0.000 0.000 0.344 89 Y C -0.162 175.828 175.900 0.150 0.000 0.976 89 Y CA -0.964 57.229 58.100 0.155 0.000 1.040 89 Y CB 2.001 40.573 38.460 0.187 0.000 1.228 89 Y HN 0.498 nan 8.280 nan 0.000 0.451 90 K N 2.881 123.426 120.400 0.243 0.000 2.443 90 K HA 0.559 4.879 4.320 0.000 0.000 0.252 90 K C -1.705 174.989 176.600 0.156 0.000 0.933 90 K CA -0.791 55.603 56.287 0.178 0.000 0.792 90 K CB 1.494 34.065 32.500 0.118 0.000 1.185 90 K HN 0.619 nan 8.250 nan 0.000 0.425 91 L N 3.648 124.958 121.223 0.146 0.000 2.473 91 L HA 0.402 4.742 4.340 0.000 0.000 0.268 91 L C -0.996 175.930 176.870 0.093 0.000 1.215 91 L CA 0.275 55.186 54.840 0.119 0.000 0.823 91 L CB 1.339 43.469 42.059 0.118 0.000 1.099 91 L HN 0.490 nan 8.230 nan 0.000 0.483 92 V N 3.769 123.733 119.914 0.082 0.000 2.969 92 V HA 0.427 4.547 4.120 0.000 0.000 0.304 92 V C -2.417 173.717 176.094 0.067 0.000 1.192 92 V CA -1.185 61.154 62.300 0.066 0.000 0.962 92 V CB 2.435 34.292 31.823 0.058 0.000 1.045 92 V HN 0.760 nan 8.190 nan 0.000 0.428 93 P HA 0.119 nan 4.420 nan 0.000 0.271 93 P C -0.979 176.363 177.300 0.071 0.000 1.216 93 P CA 0.020 63.157 63.100 0.062 0.000 0.771 93 P CB 0.399 32.122 31.700 0.038 0.000 0.864 94 H N 2.657 121.716 119.070 -0.018 0.000 2.864 94 H HA 0.046 4.602 4.556 0.000 0.000 0.281 94 H C 1.234 176.529 175.328 -0.055 0.000 1.093 94 H CA -0.048 55.975 56.048 -0.042 0.000 1.453 94 H CB 0.680 30.410 29.762 -0.053 0.000 1.462 94 H HN 0.255 nan 8.280 nan 0.000 0.480 95 Q N 4.167 123.751 119.800 -0.361 0.000 1.596 95 Q HA -0.041 4.298 4.340 0.000 0.000 0.476 95 Q C 0.100 175.866 176.000 -0.390 0.000 0.959 95 Q CA 0.372 55.993 55.803 -0.302 0.000 0.901 95 Q CB -0.760 27.837 28.738 -0.235 0.000 0.932 95 Q HN 0.570 nan 8.270 nan 0.000 0.389 96 L N 1.002 121.948 121.223 -0.462 0.000 2.562 96 L HA 0.419 4.759 4.340 0.000 0.000 0.271 96 L C -0.985 175.623 176.870 -0.436 0.000 1.167 96 L CA 0.352 54.931 54.840 -0.435 0.000 0.917 96 L CB -0.300 41.523 42.059 -0.395 0.000 1.187 96 L HN 0.490 nan 8.230 nan 0.000 0.482 97 A N 4.746 127.407 122.820 -0.264 0.000 2.547 97 A HA 0.658 4.978 4.320 0.000 0.000 0.279 97 A C -1.248 176.393 177.584 0.094 0.000 1.088 97 A CA -0.693 51.337 52.037 -0.012 0.000 0.796 97 A CB 0.327 19.405 19.000 0.130 0.000 1.308 97 A HN 0.874 nan 8.150 nan 0.000 0.415 98 H N 0.000 119.195 119.070 0.209 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.148 56.048 0.166 0.000 1.023 98 H CB 0.000 29.841 29.762 0.132 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496