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 2qbc_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N -2.159 118.416 120.570 0.008 0.000 4.139 2 I HA 0.379 4.549 4.170 -0.000 0.000 0.335 2 I C -0.225 175.898 176.117 0.009 0.000 1.327 2 I CA 0.019 61.324 61.300 0.008 0.000 1.112 2 I CB -0.226 37.778 38.000 0.008 0.000 1.058 2 I HN 0.633 nan 8.210 nan 0.000 0.396 3 R N 2.338 122.844 120.500 0.010 0.000 2.521 3 R HA 0.388 4.728 4.340 -0.000 0.000 0.295 3 R C -0.239 176.067 176.300 0.011 0.000 1.183 3 R CA -0.563 55.544 56.100 0.011 0.000 0.957 3 R CB 1.274 31.583 30.300 0.014 0.000 1.171 3 R HN 0.040 nan 8.270 nan 0.000 0.494 4 E N 2.520 122.726 120.200 0.009 0.000 2.565 4 E HA -0.153 4.197 4.350 -0.000 0.000 0.268 4 E C 0.764 177.369 176.600 0.009 0.000 1.000 4 E CA 0.534 56.939 56.400 0.008 0.000 0.964 4 E CB 0.782 30.486 29.700 0.007 0.000 0.955 4 E HN 0.614 nan 8.360 nan 0.000 0.459 5 E N 3.393 123.597 120.200 0.007 0.000 2.385 5 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 5 E C 1.225 177.828 176.600 0.005 0.000 1.013 5 E CA 0.126 56.529 56.400 0.006 0.000 0.866 5 E CB 0.041 29.742 29.700 0.002 0.000 0.832 5 E HN 0.287 nan 8.360 nan 0.000 0.500 6 R N 0.378 120.880 120.500 0.004 0.000 2.341 6 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 6 R C 1.432 177.736 176.300 0.007 0.000 1.082 6 R CA 0.571 56.673 56.100 0.004 0.000 1.017 6 R CB 0.000 30.302 30.300 0.003 0.000 0.860 6 R HN 0.294 nan 8.270 nan 0.000 0.473 7 L N 0.211 121.440 121.223 0.011 0.000 2.858 7 L HA 0.180 4.520 4.340 -0.000 0.000 0.251 7 L C 0.969 177.852 176.870 0.020 0.000 1.149 7 L CA 0.389 55.239 54.840 0.015 0.000 0.955 7 L CB 0.270 42.338 42.059 0.015 0.000 1.289 7 L HN 0.132 nan 8.230 nan 0.000 0.542 8 L N 1.334 122.567 121.223 0.018 0.000 2.713 8 L HA -0.029 4.311 4.340 -0.000 0.000 0.245 8 L C 1.973 178.859 176.870 0.026 0.000 1.169 8 L CA 0.192 55.046 54.840 0.024 0.000 0.962 8 L CB -0.201 41.870 42.059 0.019 0.000 1.161 8 L HN 0.173 nan 8.230 nan 0.000 0.427 9 K N -0.397 120.017 120.400 0.024 0.000 2.374 9 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 9 K C 1.458 178.085 176.600 0.045 0.000 1.023 9 K CA 0.300 56.601 56.287 0.024 0.000 1.103 9 K CB -0.369 32.139 32.500 0.013 0.000 0.848 9 K HN 0.088 nan 8.250 nan 0.000 0.528 10 V N 2.056 122.001 119.914 0.051 0.000 2.265 10 V HA -0.288 3.832 4.120 -0.000 0.000 0.260 10 V C 1.274 177.418 176.094 0.082 0.000 1.084 10 V CA 1.712 64.049 62.300 0.063 0.000 1.086 10 V CB -0.826 31.035 31.823 0.064 0.000 0.704 10 V HN 0.354 nan 8.190 nan 0.000 0.457 11 L N 1.569 122.857 121.223 0.109 0.000 2.827 11 L HA -0.012 4.328 4.340 -0.000 0.000 0.280 11 L C 1.652 178.593 176.870 0.119 0.000 1.122 11 L CA 1.009 55.936 54.840 0.146 0.000 1.044 11 L CB -1.446 40.766 42.059 0.255 0.000 1.402 11 L HN 0.385 nan 8.230 nan 0.000 0.467 12 R N 2.133 122.693 120.500 0.100 0.000 2.119 12 R HA 0.284 4.624 4.340 -0.000 0.000 0.222 12 R C 0.426 176.768 176.300 0.068 0.000 1.088 12 R CA 1.022 57.165 56.100 0.072 0.000 0.984 12 R CB 0.449 30.785 30.300 0.061 0.000 0.884 12 R HN 0.754 nan 8.270 nan 0.000 0.447 13 A N 0.698 123.571 122.820 0.088 0.000 2.586 13 A HA 0.332 4.652 4.320 -0.000 0.000 0.296 13 A C -2.810 174.830 177.584 0.093 0.000 1.040 13 A CA -1.155 50.928 52.037 0.078 0.000 0.701 13 A CB 1.542 20.559 19.000 0.028 0.000 1.277 13 A HN -0.131 nan 8.150 nan 0.000 0.413 14 P HA 0.187 nan 4.420 nan 0.000 0.279 14 P C 0.010 177.345 177.300 0.057 0.000 1.318 14 P CA 0.406 63.540 63.100 0.058 0.000 0.819 14 P CB 0.711 32.435 31.700 0.041 0.000 0.927 15 H N 4.162 123.227 119.070 -0.009 0.000 2.428 15 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 15 H C 0.519 175.834 175.328 -0.021 0.000 1.062 15 H CA 0.581 56.626 56.048 -0.005 0.000 1.350 15 H CB -0.615 29.200 29.762 0.088 0.000 1.403 15 H HN 0.019 nan 8.280 nan 0.000 0.533 16 V N 2.052 121.897 119.914 -0.116 0.000 5.412 16 V HA -0.244 3.876 4.120 -0.000 0.000 0.172 16 V C 0.009 175.950 176.094 -0.256 0.000 0.838 16 V CA 1.323 63.522 62.300 -0.168 0.000 0.652 16 V CB -1.812 29.945 31.823 -0.110 0.000 0.370 16 V HN 0.415 nan 8.190 nan 0.000 0.353 17 S N 3.227 118.709 115.700 -0.363 0.000 2.549 17 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 17 S C -0.228 174.286 174.600 -0.143 0.000 1.109 17 S CA -0.771 57.249 58.200 -0.300 0.000 0.905 17 S CB 2.299 65.212 63.200 -0.477 0.000 1.081 17 S HN 0.815 nan 8.310 nan 0.000 0.477 18 E N 0.747 120.898 120.200 -0.083 0.000 9.216 18 E HA -0.188 4.162 4.350 -0.000 0.000 0.459 18 E C -0.348 176.242 176.600 -0.017 0.000 1.406 18 E CA 0.125 56.507 56.400 -0.030 0.000 2.442 18 E CB -0.168 29.535 29.700 0.004 0.000 1.033 18 E HN 0.744 nan 8.360 nan 0.000 0.376 19 K N 0.670 121.069 120.400 -0.001 0.000 2.795 19 K HA 0.033 4.353 4.320 -0.000 0.000 0.223 19 K C 0.981 177.590 176.600 0.016 0.000 0.965 19 K CA 0.887 57.176 56.287 0.004 0.000 1.092 19 K CB -0.238 32.267 32.500 0.008 0.000 0.900 19 K HN 0.430 nan 8.250 nan 0.000 0.483 20 A N -0.925 121.907 122.820 0.020 0.000 2.068 20 A HA 0.072 4.391 4.320 -0.000 0.000 0.206 20 A C 1.859 179.454 177.584 0.020 0.000 1.822 20 A CA 0.270 52.334 52.037 0.046 0.000 0.899 20 A CB -0.241 18.811 19.000 0.088 0.000 1.251 20 A HN 0.284 nan 8.150 nan 0.000 0.599 21 S N 1.008 116.702 115.700 -0.010 0.000 2.380 21 S HA -0.217 4.253 4.470 -0.000 0.000 0.217 21 S C 2.302 176.855 174.600 -0.077 0.000 1.036 21 S CA 2.619 60.770 58.200 -0.082 0.000 1.050 21 S CB -1.235 61.904 63.200 -0.102 0.000 1.016 21 S HN 0.904 nan 8.310 nan 0.000 0.419 22 T N 1.806 116.320 114.554 -0.067 0.000 2.624 22 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 22 T C 1.906 176.585 174.700 -0.034 0.000 1.041 22 T CA 1.769 63.837 62.100 -0.054 0.000 1.159 22 T CB -0.994 67.846 68.868 -0.047 0.000 0.863 22 T HN 0.408 nan 8.240 nan 0.000 0.434 23 A N 2.070 124.878 122.820 -0.020 0.000 1.859 23 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 23 A C 2.287 179.869 177.584 -0.002 0.000 1.198 23 A CA 1.882 53.916 52.037 -0.005 0.000 0.629 23 A CB -0.845 18.159 19.000 0.007 0.000 0.830 23 A HN 0.516 nan 8.150 nan 0.000 0.446 24 M N -0.208 119.394 119.600 0.004 0.000 2.781 24 M HA 0.082 4.562 4.480 -0.000 0.000 0.208 24 M C 1.043 177.333 176.300 -0.018 0.000 1.231 24 M CA 0.894 56.203 55.300 0.016 0.000 1.029 24 M CB -0.698 31.939 32.600 0.061 0.000 1.753 24 M HN 0.772 nan 8.290 nan 0.000 0.448 25 E N -0.990 119.193 120.200 -0.029 0.000 2.661 25 E HA 0.021 4.371 4.350 -0.000 0.000 0.202 25 E C 1.211 177.793 176.600 -0.030 0.000 0.911 25 E CA -0.085 56.289 56.400 -0.044 0.000 1.581 25 E CB 0.645 30.304 29.700 -0.068 0.000 1.667 25 E HN 0.058 nan 8.360 nan 0.000 0.911 26 K N 0.650 121.036 120.400 -0.023 0.000 2.439 26 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 26 K C 1.779 178.373 176.600 -0.010 0.000 1.041 26 K CA 0.955 57.232 56.287 -0.017 0.000 0.970 26 K CB 0.339 32.830 32.500 -0.014 0.000 0.773 26 K HN 0.042 nan 8.250 nan 0.000 0.479 27 S N 0.802 116.498 115.700 -0.007 0.000 2.502 27 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 27 S C 0.264 174.863 174.600 -0.001 0.000 1.061 27 S CA 0.180 58.380 58.200 -0.001 0.000 0.935 27 S CB 0.032 63.235 63.200 0.006 0.000 0.809 27 S HN 0.513 nan 8.310 nan 0.000 0.510 28 N N -0.320 118.377 118.700 -0.005 0.000 4.387 28 N HA 0.094 4.834 4.740 -0.000 0.000 0.221 28 N C -0.713 174.790 175.510 -0.011 0.000 1.261 28 N CA 0.194 53.241 53.050 -0.006 0.000 0.772 28 N CB -0.267 38.223 38.487 0.004 0.000 1.524 28 N HN 0.638 nan 8.380 nan 0.000 0.440 29 T N -1.692 112.854 114.554 -0.014 0.000 0.541 29 T HA -0.151 4.199 4.350 -0.000 0.000 0.774 29 T C -0.460 174.199 174.700 -0.067 0.000 0.992 29 T CA 0.363 62.449 62.100 -0.023 0.000 4.077 29 T CB -1.122 67.756 68.868 0.017 0.000 2.303 29 T HN 1.455 nan 8.240 nan 0.000 0.398 30 I N 0.998 121.508 120.570 -0.099 0.000 2.775 30 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 30 I C -0.210 175.790 176.117 -0.194 0.000 1.287 30 I CA -0.860 60.350 61.300 -0.149 0.000 1.029 30 I CB 1.859 39.763 38.000 -0.160 0.000 1.282 30 I HN 1.173 nan 8.210 nan 0.000 0.426 31 V N 5.924 125.692 119.914 -0.243 0.000 2.975 31 V HA 0.923 5.043 4.120 -0.000 0.000 0.318 31 V C -0.948 175.111 176.094 -0.058 0.000 1.077 31 V CA -0.518 61.626 62.300 -0.260 0.000 1.000 31 V CB 1.686 33.217 31.823 -0.486 0.000 1.066 31 V HN 0.923 nan 8.190 nan 0.000 0.452 32 L N -0.914 120.341 121.223 0.054 0.000 2.983 32 L HA 0.480 4.820 4.340 -0.000 0.000 0.249 32 L C -0.756 176.232 176.870 0.197 0.000 0.963 32 L CA -1.035 53.888 54.840 0.137 0.000 1.011 32 L CB 1.727 43.817 42.059 0.051 0.000 1.607 32 L HN 0.898 nan 8.230 nan 0.000 0.447 33 K N 2.449 122.988 120.400 0.231 0.000 2.395 33 K HA 0.409 4.729 4.320 -0.000 0.000 0.283 33 K C -0.492 176.220 176.600 0.187 0.000 1.068 33 K CA -0.026 56.419 56.287 0.264 0.000 1.039 33 K CB 0.597 33.144 32.500 0.078 0.000 0.924 33 K HN 0.714 nan 8.250 nan 0.000 0.468 34 V N 2.480 122.511 119.914 0.195 0.000 2.320 34 V HA 0.578 4.698 4.120 -0.000 0.000 0.268 34 V C 0.317 176.485 176.094 0.123 0.000 1.021 34 V CA -0.268 62.114 62.300 0.137 0.000 0.813 34 V CB -0.291 31.601 31.823 0.114 0.000 1.054 34 V HN 1.096 nan 8.190 nan 0.000 0.444 35 A N 3.298 126.186 122.820 0.114 0.000 6.182 35 A HA -0.198 4.122 4.320 -0.000 0.000 0.285 35 A C 1.437 179.085 177.584 0.106 0.000 1.979 35 A CA 1.673 53.768 52.037 0.096 0.000 0.740 35 A CB -1.060 17.982 19.000 0.069 0.000 1.172 35 A HN 0.879 nan 8.150 nan 0.000 0.388 36 K N -1.831 118.615 120.400 0.077 0.000 2.443 36 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 36 K C 1.333 177.957 176.600 0.039 0.000 1.278 36 K CA 1.127 57.452 56.287 0.063 0.000 0.925 36 K CB -0.145 32.392 32.500 0.062 0.000 1.225 36 K HN 0.656 nan 8.250 nan 0.000 0.514 37 D N 1.700 122.122 120.400 0.037 0.000 2.088 37 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 37 D C 1.289 177.604 176.300 0.026 0.000 0.983 37 D CA 1.519 55.535 54.000 0.027 0.000 0.846 37 D CB -0.621 40.195 40.800 0.026 0.000 0.992 37 D HN 0.318 nan 8.370 nan 0.000 0.448 38 A N -0.784 122.056 122.820 0.033 0.000 6.022 38 A HA -0.234 4.086 4.320 -0.000 0.000 0.308 38 A C 1.087 178.686 177.584 0.024 0.000 1.896 38 A CA 2.660 54.718 52.037 0.034 0.000 0.781 38 A CB -1.358 17.666 19.000 0.040 0.000 1.249 38 A HN 0.587 nan 8.150 nan 0.000 0.403 39 T N -2.185 112.383 114.554 0.023 0.000 5.269 39 T HA 0.244 4.594 4.350 -0.000 0.000 0.323 39 T C 0.539 175.249 174.700 0.017 0.000 0.952 39 T CA 1.254 63.363 62.100 0.016 0.000 0.434 39 T CB -1.343 67.534 68.868 0.015 0.000 0.604 39 T HN 1.549 nan 8.240 nan 0.000 0.349 40 K N -0.066 120.347 120.400 0.023 0.000 7.382 40 K HA -0.337 3.983 4.320 -0.000 0.000 0.476 40 K C 1.753 178.369 176.600 0.027 0.000 0.371 40 K CA 2.003 58.305 56.287 0.025 0.000 1.942 40 K CB -1.984 30.526 32.500 0.016 0.000 0.717 40 K HN 0.440 nan 8.250 nan 0.000 0.835 41 A N 1.725 124.558 122.820 0.022 0.000 1.855 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 41 A C 1.934 179.535 177.584 0.028 0.000 1.191 41 A CA 2.023 54.073 52.037 0.022 0.000 0.613 41 A CB -0.615 18.395 19.000 0.017 0.000 0.829 41 A HN 0.644 nan 8.150 nan 0.000 0.442 42 E N -0.458 119.759 120.200 0.028 0.000 2.516 42 E HA -0.003 4.347 4.350 -0.000 0.000 0.199 42 E C 1.421 178.047 176.600 0.043 0.000 1.069 42 E CA 0.603 57.022 56.400 0.032 0.000 0.876 42 E CB -0.210 29.507 29.700 0.028 0.000 0.843 42 E HN 0.671 nan 8.360 nan 0.000 0.530 43 I N 0.388 120.985 120.570 0.045 0.000 2.810 43 I HA -0.070 4.100 4.170 -0.000 0.000 0.262 43 I C 2.525 178.679 176.117 0.061 0.000 1.131 43 I CA 0.227 61.562 61.300 0.058 0.000 1.453 43 I CB 0.027 38.059 38.000 0.054 0.000 1.161 43 I HN 0.061 nan 8.210 nan 0.000 0.444 44 K N 1.760 122.189 120.400 0.048 0.000 1.973 44 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 44 K C 2.132 178.764 176.600 0.054 0.000 1.047 44 K CA 1.699 58.014 56.287 0.045 0.000 0.937 44 K CB -0.181 32.339 32.500 0.034 0.000 0.721 44 K HN 0.216 nan 8.250 nan 0.000 0.440 45 A N 0.810 123.658 122.820 0.046 0.000 2.076 45 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 45 A C 2.192 179.811 177.584 0.059 0.000 1.160 45 A CA 1.903 53.967 52.037 0.045 0.000 0.653 45 A CB -0.700 18.321 19.000 0.034 0.000 0.801 45 A HN 0.546 nan 8.150 nan 0.000 0.455 46 A N -0.755 122.108 122.820 0.072 0.000 1.929 46 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 46 A C 1.911 179.588 177.584 0.154 0.000 1.176 46 A CA 1.571 53.664 52.037 0.093 0.000 0.628 46 A CB -0.476 18.582 19.000 0.096 0.000 0.816 46 A HN 0.474 nan 8.150 nan 0.000 0.444 47 V N 0.129 120.143 119.914 0.166 0.000 3.623 47 V HA -0.072 4.048 4.120 -0.000 0.000 0.271 47 V C 2.185 178.390 176.094 0.186 0.000 1.248 47 V CA 0.900 63.348 62.300 0.246 0.000 1.156 47 V CB -0.378 31.510 31.823 0.108 0.000 0.870 47 V HN 0.467 nan 8.190 nan 0.000 0.453 48 Q N 0.351 120.221 119.800 0.116 0.000 1.990 48 Q HA 0.012 4.352 4.340 -0.000 0.000 0.195 48 Q C 2.248 178.292 176.000 0.073 0.000 0.977 48 Q CA 0.986 56.838 55.803 0.082 0.000 0.828 48 Q CB -0.322 28.449 28.738 0.054 0.000 0.896 48 Q HN 0.445 nan 8.270 nan 0.000 0.447 49 K N 0.547 120.979 120.400 0.054 0.000 1.978 49 K HA -0.070 4.250 4.320 -0.000 0.000 0.214 49 K C 1.266 177.876 176.600 0.016 0.000 1.049 49 K CA 0.684 56.987 56.287 0.028 0.000 0.939 49 K CB -0.603 31.906 32.500 0.015 0.000 0.721 49 K HN 0.129 nan 8.250 nan 0.000 0.441 50 L N 0.493 121.719 121.223 0.006 0.000 2.453 50 L HA 0.081 4.421 4.340 -0.000 0.000 0.261 50 L C 1.402 178.291 176.870 0.031 0.000 1.179 50 L CA 0.539 55.318 54.840 -0.102 0.000 0.813 50 L CB -0.621 41.303 42.059 -0.225 0.000 1.110 50 L HN 0.425 nan 8.230 nan 0.000 0.466 51 F N -1.521 118.433 119.950 0.006 0.000 2.631 51 F HA -0.371 4.156 4.527 -0.000 0.000 0.563 51 F C 1.105 176.908 175.800 0.005 0.000 0.513 51 F CA 1.285 59.289 58.000 0.006 0.000 0.871 51 F CB -0.886 38.118 39.000 0.007 0.000 1.668 51 F HN 0.705 nan 8.300 nan 0.000 0.260 52 E N -0.521 119.779 120.200 0.166 0.000 2.252 52 E HA -0.130 4.220 4.350 -0.000 0.000 0.218 52 E C -0.739 175.920 176.600 0.098 0.000 1.253 52 E CA 0.447 56.906 56.400 0.099 0.000 0.705 52 E CB -1.519 28.217 29.700 0.060 0.000 1.172 52 E HN 0.318 nan 8.360 nan 0.000 0.369 53 V N -0.317 119.662 119.914 0.108 0.000 3.103 53 V HA 0.212 4.332 4.120 -0.000 0.000 0.318 53 V C 1.571 177.691 176.094 0.045 0.000 1.114 53 V CA -0.888 61.451 62.300 0.066 0.000 1.020 53 V CB 1.812 33.662 31.823 0.046 0.000 1.085 53 V HN 0.053 nan 8.190 nan 0.000 0.446 54 E N 0.372 120.588 120.200 0.027 0.000 2.006 54 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 54 E C 0.228 176.840 176.600 0.020 0.000 0.993 54 E CA 1.254 57.667 56.400 0.021 0.000 0.808 54 E CB -0.048 29.660 29.700 0.014 0.000 0.764 54 E HN 0.583 nan 8.360 nan 0.000 0.449 55 V N 2.333 122.254 119.914 0.011 0.000 3.964 55 V HA -0.209 3.911 4.120 -0.000 0.000 0.444 55 V C 1.083 177.185 176.094 0.013 0.000 0.680 55 V CA 1.074 63.379 62.300 0.009 0.000 1.854 55 V CB -1.085 30.749 31.823 0.017 0.000 2.264 55 V HN 0.430 nan 8.190 nan 0.000 0.491 56 E N 2.432 122.638 120.200 0.011 0.000 2.028 56 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 56 E C 1.063 177.672 176.600 0.014 0.000 0.984 56 E CA 1.921 58.328 56.400 0.012 0.000 0.800 56 E CB 0.637 30.343 29.700 0.011 0.000 0.758 56 E HN 0.635 nan 8.360 nan 0.000 0.448 57 V N -1.236 118.689 119.914 0.017 0.000 3.554 57 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 57 V C -1.558 174.552 176.094 0.027 0.000 1.435 57 V CA -0.243 62.069 62.300 0.019 0.000 0.978 57 V CB 1.930 33.764 31.823 0.018 0.000 1.144 57 V HN 0.009 nan 8.190 nan 0.000 0.479 58 V N 2.455 122.388 119.914 0.031 0.000 2.914 58 V HA 0.470 4.590 4.120 -0.000 0.000 0.259 58 V C -2.140 173.977 176.094 0.039 0.000 1.631 58 V CA -0.658 61.669 62.300 0.045 0.000 0.886 58 V CB 1.701 33.547 31.823 0.038 0.000 1.173 58 V HN 0.903 nan 8.190 nan 0.000 0.476 59 N N 4.577 123.312 118.700 0.058 0.000 2.476 59 N HA 0.546 5.286 4.740 -0.000 0.000 0.257 59 N C 0.008 175.520 175.510 0.003 0.000 0.970 59 N CA 0.022 53.072 53.050 0.001 0.000 0.938 59 N CB 2.077 40.528 38.487 -0.059 0.000 1.144 59 N HN 0.918 nan 8.380 nan 0.000 0.500 60 T N -0.639 113.904 114.554 -0.018 0.000 2.912 60 T HA 0.815 5.165 4.350 -0.000 0.000 0.280 60 T C -0.009 174.637 174.700 -0.090 0.000 0.989 60 T CA -0.734 61.354 62.100 -0.020 0.000 0.995 60 T CB 1.152 70.016 68.868 -0.006 0.000 1.077 60 T HN 0.393 nan 8.240 nan 0.000 0.531 61 L N -1.274 119.883 121.223 -0.110 0.000 2.902 61 L HA 0.633 4.973 4.340 -0.000 0.000 0.261 61 L C -0.906 175.828 176.870 -0.227 0.000 0.928 61 L CA -1.145 53.595 54.840 -0.166 0.000 1.024 61 L CB 0.454 42.385 42.059 -0.213 0.000 1.629 61 L HN 0.568 nan 8.230 nan 0.000 0.478 62 V N 1.885 121.674 119.914 -0.209 0.000 3.441 62 V HA 0.686 4.806 4.120 -0.000 0.000 0.300 62 V C 0.139 176.000 176.094 -0.389 0.000 1.091 62 V CA -0.516 61.626 62.300 -0.263 0.000 1.099 62 V CB 1.462 33.192 31.823 -0.155 0.000 1.138 62 V HN 0.644 nan 8.190 nan 0.000 0.471 63 V N 1.193 120.814 119.914 -0.488 0.000 2.569 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 63 V C 0.513 176.475 176.094 -0.220 0.000 1.044 63 V CA -0.806 61.195 62.300 -0.498 0.000 0.874 63 V CB 1.445 32.635 31.823 -1.055 0.000 1.002 63 V HN 0.784 nan 8.190 nan 0.000 0.424 64 K N 2.900 123.230 120.400 -0.116 0.000 2.189 64 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 64 K C 1.131 177.748 176.600 0.029 0.000 1.046 64 K CA 1.238 57.504 56.287 -0.035 0.000 0.928 64 K CB -0.541 31.944 32.500 -0.026 0.000 0.720 64 K HN 1.408 nan 8.250 nan 0.000 0.458 65 G N 1.937 110.784 108.800 0.079 0.000 3.341 65 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.374 65 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.374 65 G C -0.853 174.100 174.900 0.089 0.000 0.885 65 G CA -0.015 45.178 45.100 0.155 0.000 0.740 65 G HN 0.220 nan 8.290 nan 0.000 0.390 66 K N -0.224 120.228 120.400 0.087 0.000 2.508 66 K HA 0.325 4.645 4.320 -0.000 0.000 0.273 66 K C 0.529 177.151 176.600 0.037 0.000 0.964 66 K CA 0.364 56.684 56.287 0.053 0.000 0.948 66 K CB 1.246 33.778 32.500 0.053 0.000 0.917 66 K HN 1.008 nan 8.250 nan 0.000 0.512 67 V N 1.927 121.854 119.914 0.022 0.000 2.686 67 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 67 V C -1.878 174.216 176.094 0.001 0.000 1.065 67 V CA -0.459 61.847 62.300 0.010 0.000 0.894 67 V CB 1.571 33.398 31.823 0.008 0.000 1.004 67 V HN 0.930 nan 8.190 nan 0.000 0.424 68 K N 4.117 124.510 120.400 -0.013 0.000 2.772 68 K HA 0.868 5.188 4.320 -0.000 0.000 0.292 68 K C -1.040 175.526 176.600 -0.057 0.000 1.049 68 K CA -0.897 55.376 56.287 -0.022 0.000 0.846 68 K CB 0.912 33.407 32.500 -0.008 0.000 1.514 68 K HN 0.929 nan 8.250 nan 0.000 0.373 69 R N -0.446 120.010 120.500 -0.074 0.000 3.231 69 R HA 0.311 4.651 4.340 -0.000 0.000 0.279 69 R C -1.812 174.409 176.300 -0.131 0.000 0.990 69 R CA -0.529 55.463 56.100 -0.179 0.000 0.879 69 R CB -0.058 30.112 30.300 -0.216 0.000 1.289 69 R HN 1.066 nan 8.270 nan 0.000 0.529 70 H N 0.884 119.959 119.070 0.007 0.000 2.547 70 H HA 0.797 5.353 4.556 -0.000 0.000 0.362 70 H C 0.882 176.214 175.328 0.006 0.000 1.181 70 H CA -0.039 56.013 56.048 0.006 0.000 1.376 70 H CB 0.687 30.452 29.762 0.006 0.000 1.488 70 H HN 1.099 nan 8.280 nan 0.000 0.583 71 G N 0.791 109.722 108.800 0.218 0.000 2.693 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 71 G C 0.345 175.292 174.900 0.077 0.000 1.354 71 G CA 0.135 45.320 45.100 0.141 0.000 0.873 71 G HN 0.780 nan 8.290 nan 0.000 0.562 72 Q N -0.149 119.686 119.800 0.059 0.000 2.482 72 Q HA 0.084 4.424 4.340 -0.000 0.000 0.209 72 Q C 1.287 177.303 176.000 0.027 0.000 0.961 72 Q CA 0.558 56.382 55.803 0.035 0.000 0.945 72 Q CB 0.155 28.910 28.738 0.028 0.000 1.012 72 Q HN 0.304 nan 8.270 nan 0.000 0.515 73 R N 0.200 120.719 120.500 0.032 0.000 2.787 73 R HA 0.553 4.893 4.340 -0.000 0.000 0.271 73 R C -0.661 175.626 176.300 -0.022 0.000 0.993 73 R CA -0.779 55.325 56.100 0.008 0.000 0.993 73 R CB 1.519 31.826 30.300 0.013 0.000 1.155 73 R HN -0.015 nan 8.270 nan 0.000 0.486 74 I N -1.472 119.078 120.570 -0.034 0.000 3.457 74 I HA 0.696 4.866 4.170 -0.000 0.000 0.307 74 I C -0.879 175.203 176.117 -0.057 0.000 1.138 74 I CA -0.661 60.608 61.300 -0.053 0.000 0.974 74 I CB 2.526 40.509 38.000 -0.028 0.000 1.324 74 I HN 0.648 nan 8.210 nan 0.000 0.485 75 G N 2.071 110.838 108.800 -0.056 0.000 2.728 75 G HA2 0.533 4.493 3.960 -0.000 0.000 0.294 75 G HA3 0.533 4.493 3.960 -0.000 0.000 0.294 75 G C -1.863 173.022 174.900 -0.026 0.000 1.398 75 G CA -0.693 44.381 45.100 -0.044 0.000 1.183 75 G HN 0.616 nan 8.290 nan 0.000 0.578 76 R N 1.291 121.785 120.500 -0.011 0.000 2.668 76 R HA 0.631 4.971 4.340 -0.000 0.000 0.279 76 R C 0.585 176.891 176.300 0.011 0.000 0.976 76 R CA -0.779 55.322 56.100 0.002 0.000 0.978 76 R CB 1.478 31.783 30.300 0.008 0.000 1.133 76 R HN 0.591 nan 8.270 nan 0.000 0.484 77 R N 0.293 120.808 120.500 0.026 0.000 2.696 77 R HA 0.336 4.676 4.340 -0.000 0.000 0.218 77 R C -0.209 176.123 176.300 0.053 0.000 1.202 77 R CA -0.424 55.698 56.100 0.037 0.000 1.043 77 R CB 0.420 30.753 30.300 0.055 0.000 1.292 77 R HN 0.514 nan 8.270 nan 0.000 0.521 78 S N -0.135 115.614 115.700 0.081 0.000 2.600 78 S HA 0.280 4.750 4.470 -0.000 0.000 0.300 78 S C -1.173 173.547 174.600 0.200 0.000 1.087 78 S CA -0.905 57.357 58.200 0.104 0.000 0.965 78 S CB 1.611 64.858 63.200 0.079 0.000 1.089 78 S HN 0.330 nan 8.310 nan 0.000 0.496 79 D N 2.119 122.621 120.400 0.169 0.000 2.225 79 D HA 0.422 5.062 4.640 -0.000 0.000 0.249 79 D C -0.623 175.845 176.300 0.281 0.000 1.052 79 D CA -0.149 53.955 54.000 0.173 0.000 0.909 79 D CB 1.006 41.838 40.800 0.053 0.000 1.186 79 D HN 0.555 nan 8.370 nan 0.000 0.431 80 W N 0.192 121.481 121.300 -0.017 0.000 3.167 80 W HA 0.471 5.131 4.660 -0.000 0.000 0.324 80 W C -0.829 175.677 176.519 -0.022 0.000 1.230 80 W CA -0.996 56.338 57.345 -0.018 0.000 1.184 80 W CB 0.554 29.999 29.460 -0.025 0.000 1.414 80 W HN 0.139 nan 8.180 nan 0.000 0.551 81 K N 1.512 121.970 120.400 0.096 0.000 2.098 81 K HA 0.448 4.768 4.320 -0.000 0.000 0.244 81 K C -0.815 175.772 176.600 -0.021 0.000 1.014 81 K CA -0.449 55.813 56.287 -0.041 0.000 0.917 81 K CB 1.294 33.815 32.500 0.035 0.000 1.072 81 K HN 0.467 nan 8.250 nan 0.000 0.477 82 K N 0.162 120.530 120.400 -0.053 0.000 2.371 82 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 82 K C -0.273 176.426 176.600 0.164 0.000 0.934 82 K CA -0.474 55.847 56.287 0.057 0.000 0.798 82 K CB 1.793 34.294 32.500 0.001 0.000 1.204 82 K HN 0.656 nan 8.250 nan 0.000 0.427 83 A N 2.534 125.470 122.820 0.193 0.000 1.833 83 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 83 A C -0.419 177.310 177.584 0.243 0.000 1.275 83 A CA 0.978 53.105 52.037 0.150 0.000 0.602 83 A CB -0.774 18.264 19.000 0.063 0.000 0.929 83 A HN 0.874 nan 8.150 nan 0.000 0.462 84 Y N -1.694 118.613 120.300 0.012 0.000 3.018 84 Y HA -0.175 4.375 4.550 -0.000 0.000 0.181 84 Y C 1.181 177.075 175.900 -0.010 0.000 1.542 84 Y CA 0.057 58.157 58.100 0.000 0.000 0.975 84 Y CB -2.248 36.209 38.460 -0.006 0.000 1.379 84 Y HN 0.101 nan 8.280 nan 0.000 0.423 85 V N -0.712 119.231 119.914 0.049 0.000 2.270 85 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 85 V C 1.303 177.411 176.094 0.022 0.000 1.043 85 V CA 1.594 63.907 62.300 0.022 0.000 1.014 85 V CB -0.687 31.114 31.823 -0.037 0.000 0.645 85 V HN 1.153 nan 8.190 nan 0.000 0.447 86 T N -0.532 114.025 114.554 0.005 0.000 0.709 86 T HA -0.181 4.169 4.350 -0.000 0.000 0.756 86 T C -1.002 173.696 174.700 -0.002 0.000 0.989 86 T CA 0.185 62.291 62.100 0.008 0.000 3.990 86 T CB -2.058 66.829 68.868 0.031 0.000 2.255 86 T HN 0.377 nan 8.240 nan 0.000 0.391 87 L N 3.878 125.094 121.223 -0.012 0.000 2.325 87 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 87 L C 1.755 178.624 176.870 -0.001 0.000 1.023 87 L CA -1.542 53.293 54.840 -0.009 0.000 0.811 87 L CB 1.138 43.185 42.059 -0.020 0.000 1.249 87 L HN 0.466 nan 8.230 nan 0.000 0.431 88 K N 1.394 121.796 120.400 0.004 0.000 1.981 88 K HA -0.112 4.208 4.320 -0.000 0.000 0.227 88 K C 0.863 177.465 176.600 0.004 0.000 1.030 88 K CA 1.660 57.950 56.287 0.005 0.000 1.042 88 K CB 0.126 32.630 32.500 0.008 0.000 0.749 88 K HN 0.614 nan 8.250 nan 0.000 0.445 89 E N -1.538 118.665 120.200 0.005 0.000 2.641 89 E HA 0.138 4.488 4.350 -0.000 0.000 0.224 89 E C 1.390 177.993 176.600 0.005 0.000 0.951 89 E CA 0.161 56.564 56.400 0.004 0.000 1.102 89 E CB 0.670 30.374 29.700 0.005 0.000 1.091 89 E HN 0.479 nan 8.360 nan 0.000 0.507 90 G N 1.282 110.087 108.800 0.007 0.000 2.625 90 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 90 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 90 G C 0.747 175.650 174.900 0.006 0.000 1.132 90 G CA -0.068 45.039 45.100 0.011 0.000 0.782 90 G HN 0.135 nan 8.290 nan 0.000 0.538 91 Q N 0.574 120.373 119.800 -0.002 0.000 2.442 91 Q HA 0.086 4.426 4.340 -0.000 0.000 0.244 91 Q C 0.341 176.339 176.000 -0.004 0.000 1.302 91 Q CA 0.177 55.974 55.803 -0.010 0.000 0.889 91 Q CB -0.235 28.495 28.738 -0.014 0.000 1.578 91 Q HN 0.604 nan 8.270 nan 0.000 0.526 92 N N 0.347 119.048 118.700 0.002 0.000 2.503 92 N HA 0.109 4.849 4.740 -0.000 0.000 0.210 92 N C -0.130 175.383 175.510 0.006 0.000 1.077 92 N CA -0.194 52.859 53.050 0.006 0.000 0.855 92 N CB 0.719 39.214 38.487 0.013 0.000 1.323 92 N HN 0.199 nan 8.380 nan 0.000 0.452 93 L N 0.000 121.229 121.223 0.010 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.848 54.840 0.013 0.000 0.813 93 L CB 0.000 42.083 42.059 0.040 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502