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 1zpq_1_D DATA FIRST_RESID 4 DATA SEQUENCE ANKRNEALRI ESALLNKIAM LGTEKTAEAV GVDKSQISRW KRDWIPKFSM DATA SEQUENCE LLAVLEWGVV DDDMARLARQ VAAILTNK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.000 4 A C 0.000 177.583 177.584 -0.001 0.000 0.000 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 5 N N -0.126 118.574 118.700 0.001 0.000 2.415 5 N HA 0.077 4.817 4.740 0.001 0.000 0.174 5 N C 1.489 177.003 175.510 0.007 0.000 1.048 5 N CA 0.932 53.984 53.050 0.005 0.000 0.895 5 N CB 0.212 38.703 38.487 0.007 0.000 1.036 5 N HN 0.500 nan 8.380 nan 0.000 0.449 6 K N 0.824 121.226 120.400 0.004 0.000 2.439 6 K HA -0.021 4.299 4.320 0.001 0.000 0.197 6 K C 1.783 178.381 176.600 -0.002 0.000 1.041 6 K CA 0.831 57.121 56.287 0.005 0.000 0.970 6 K CB 0.247 32.748 32.500 0.003 0.000 0.773 6 K HN 0.089 nan 8.250 nan 0.000 0.479 7 R N -0.322 120.175 120.500 -0.006 0.000 2.191 7 R HA 0.058 4.398 4.340 0.001 0.000 0.196 7 R C 1.284 177.578 176.300 -0.009 0.000 0.991 7 R CA 0.460 56.553 56.100 -0.012 0.000 1.075 7 R CB 0.113 30.404 30.300 -0.014 0.000 1.040 7 R HN 0.146 nan 8.270 nan 0.000 0.526 8 N N 1.003 119.700 118.700 -0.004 0.000 2.188 8 N HA -0.133 4.607 4.740 0.001 0.000 0.184 8 N C 1.037 176.549 175.510 0.002 0.000 1.018 8 N CA 1.169 54.218 53.050 -0.002 0.000 0.858 8 N CB -0.023 38.464 38.487 0.001 0.000 0.989 8 N HN 0.208 nan 8.380 nan 0.000 0.426 9 E N -0.391 119.813 120.200 0.007 0.000 2.478 9 E HA 0.246 4.596 4.350 0.001 0.000 0.194 9 E C 1.485 178.093 176.600 0.013 0.000 1.045 9 E CA 0.183 56.593 56.400 0.016 0.000 0.868 9 E CB 0.086 29.802 29.700 0.027 0.000 0.885 9 E HN 0.353 nan 8.360 nan 0.000 0.505 10 A N 0.167 122.987 122.820 -0.000 0.000 1.861 10 A HA -0.023 4.298 4.320 0.001 0.000 0.212 10 A C 1.928 179.499 177.584 -0.022 0.000 1.199 10 A CA 0.592 52.621 52.037 -0.013 0.000 0.613 10 A CB -0.552 18.436 19.000 -0.021 0.000 0.846 10 A HN 0.312 nan 8.150 nan 0.000 0.446 11 L N 0.386 121.598 121.223 -0.019 0.000 2.187 11 L HA -0.128 4.213 4.340 0.001 0.000 0.213 11 L C 2.307 179.169 176.870 -0.013 0.000 1.100 11 L CA 2.210 57.039 54.840 -0.018 0.000 0.765 11 L CB -0.598 41.452 42.059 -0.015 0.000 0.904 11 L HN 0.481 nan 8.230 nan 0.000 0.437 12 R N -0.456 120.041 120.500 -0.005 0.000 2.120 12 R HA -0.136 4.204 4.340 0.001 0.000 0.234 12 R C 2.091 178.388 176.300 -0.005 0.000 1.123 12 R CA 1.920 58.022 56.100 0.003 0.000 0.975 12 R CB -0.256 30.054 30.300 0.018 0.000 0.866 12 R HN 0.532 nan 8.270 nan 0.000 0.446 13 I N -0.139 120.419 120.570 -0.020 0.000 2.703 13 I HA -0.110 4.061 4.170 0.001 0.000 0.259 13 I C 2.347 178.424 176.117 -0.067 0.000 1.151 13 I CA 0.687 61.954 61.300 -0.056 0.000 1.470 13 I CB -0.292 37.655 38.000 -0.088 0.000 1.112 13 I HN 0.297 nan 8.210 nan 0.000 0.437 14 E N 1.106 121.277 120.200 -0.048 0.000 2.118 14 E HA -0.277 4.073 4.350 0.001 0.000 0.195 14 E C 2.244 178.827 176.600 -0.028 0.000 0.992 14 E CA 1.747 58.124 56.400 -0.039 0.000 0.804 14 E CB 0.024 29.707 29.700 -0.027 0.000 0.741 14 E HN 0.343 nan 8.360 nan 0.000 0.458 15 S N -0.394 115.294 115.700 -0.021 0.000 2.371 15 S HA -0.023 4.448 4.470 0.001 0.000 0.224 15 S C 2.021 176.613 174.600 -0.013 0.000 1.029 15 S CA 0.998 59.192 58.200 -0.011 0.000 0.978 15 S CB -0.211 62.987 63.200 -0.004 0.000 0.833 15 S HN 0.414 nan 8.310 nan 0.000 0.466 16 A N 0.709 123.517 122.820 -0.021 0.000 2.119 16 A HA 0.226 4.547 4.320 0.001 0.000 0.217 16 A C 1.984 179.549 177.584 -0.032 0.000 1.153 16 A CA 0.718 52.745 52.037 -0.017 0.000 0.692 16 A CB -0.500 18.495 19.000 -0.009 0.000 0.799 16 A HN 0.516 nan 8.150 nan 0.000 0.458 17 L N -0.431 120.761 121.223 -0.052 0.000 2.049 17 L HA 0.030 4.370 4.340 0.001 0.000 0.203 17 L C 2.346 179.204 176.870 -0.020 0.000 1.074 17 L CA 1.423 56.225 54.840 -0.063 0.000 0.749 17 L CB -0.703 41.299 42.059 -0.095 0.000 0.907 17 L HN 0.374 nan 8.230 nan 0.000 0.439 18 L N -0.459 120.760 121.223 -0.006 0.000 2.079 18 L HA -0.275 4.065 4.340 0.001 0.000 0.210 18 L C 2.355 179.235 176.870 0.017 0.000 1.081 18 L CA 1.728 56.579 54.840 0.018 0.000 0.752 18 L CB -0.605 41.465 42.059 0.018 0.000 0.896 18 L HN 0.535 nan 8.230 nan 0.000 0.433 19 N N 0.429 119.134 118.700 0.008 0.000 2.188 19 N HA -0.208 4.533 4.740 0.001 0.000 0.184 19 N C 1.715 177.231 175.510 0.011 0.000 1.018 19 N CA 1.100 54.156 53.050 0.010 0.000 0.858 19 N CB 0.169 38.660 38.487 0.008 0.000 0.989 19 N HN 0.258 nan 8.380 nan 0.000 0.426 20 K N 0.171 120.575 120.400 0.005 0.000 2.366 20 K HA 0.076 4.396 4.320 0.001 0.000 0.198 20 K C 1.785 178.394 176.600 0.015 0.000 1.044 20 K CA 0.137 56.428 56.287 0.007 0.000 0.973 20 K CB 0.251 32.749 32.500 -0.002 0.000 0.767 20 K HN 0.188 nan 8.250 nan 0.000 0.475 21 I N 0.876 121.460 120.570 0.024 0.000 2.162 21 I HA -0.184 3.986 4.170 0.001 0.000 0.238 21 I C 2.365 178.501 176.117 0.032 0.000 1.076 21 I CA 1.278 62.600 61.300 0.038 0.000 1.353 21 I CB -1.546 36.491 38.000 0.062 0.000 1.063 21 I HN 0.081 nan 8.210 nan 0.000 0.408 22 A N 0.922 123.760 122.820 0.030 0.000 1.882 22 A HA -0.355 3.965 4.320 0.001 0.000 0.220 22 A C 2.407 180.003 177.584 0.020 0.000 1.253 22 A CA 2.913 54.965 52.037 0.025 0.000 0.664 22 A CB -0.980 18.033 19.000 0.022 0.000 0.838 22 A HN 0.371 nan 8.150 nan 0.000 0.460 23 M N -1.442 118.169 119.600 0.017 0.000 2.089 23 M HA -0.171 4.309 4.480 0.001 0.000 0.257 23 M C 2.119 178.428 176.300 0.014 0.000 1.071 23 M CA 1.987 57.296 55.300 0.015 0.000 1.096 23 M CB -0.456 32.153 32.600 0.014 0.000 1.330 23 M HN 0.484 nan 8.290 nan 0.000 0.403 24 L N -1.768 119.464 121.223 0.015 0.000 2.102 24 L HA 0.238 4.578 4.340 0.001 0.000 0.202 24 L C 0.536 177.414 176.870 0.013 0.000 1.076 24 L CA 0.828 55.677 54.840 0.014 0.000 0.761 24 L CB 0.226 42.295 42.059 0.015 0.000 0.921 24 L HN 0.432 nan 8.230 nan 0.000 0.444 25 G N -2.383 106.426 108.800 0.016 0.000 2.220 25 G HA2 -0.032 3.928 3.960 0.001 0.000 0.232 25 G HA3 -0.032 3.928 3.960 0.001 0.000 0.232 25 G C 0.124 175.035 174.900 0.019 0.000 1.680 25 G CA -0.187 44.922 45.100 0.015 0.000 0.922 25 G HN -0.126 nan 8.290 nan 0.000 0.723 26 T N 1.194 115.761 114.554 0.022 0.000 2.849 26 T HA -0.083 4.267 4.350 0.001 0.000 0.270 26 T C 2.032 176.740 174.700 0.013 0.000 1.066 26 T CA 1.892 64.009 62.100 0.028 0.000 1.130 26 T CB 0.018 68.905 68.868 0.031 0.000 0.864 26 T HN 0.572 nan 8.240 nan 0.000 0.481 27 E N 1.188 121.391 120.200 0.005 0.000 2.016 27 E HA -0.041 4.309 4.350 0.001 0.000 0.190 27 E C 2.285 178.879 176.600 -0.009 0.000 0.985 27 E CA 0.976 57.372 56.400 -0.006 0.000 0.802 27 E CB -0.196 29.500 29.700 -0.006 0.000 0.762 27 E HN 0.244 nan 8.360 nan 0.000 0.448 28 K N 0.781 121.179 120.400 -0.002 0.000 2.097 28 K HA -0.014 4.306 4.320 0.001 0.000 0.205 28 K C 0.928 177.527 176.600 -0.001 0.000 1.050 28 K CA 0.873 57.158 56.287 -0.004 0.000 0.938 28 K CB -0.170 32.331 32.500 0.001 0.000 0.718 28 K HN -0.071 nan 8.250 nan 0.000 0.442 29 T N 0.399 114.958 114.554 0.009 0.000 4.320 29 T HA 0.366 4.716 4.350 0.001 0.000 0.221 29 T C 0.194 174.903 174.700 0.014 0.000 0.896 29 T CA 0.463 62.576 62.100 0.022 0.000 0.928 29 T CB -0.066 68.825 68.868 0.038 0.000 1.369 29 T HN 0.314 nan 8.240 nan 0.000 0.836 30 A N 1.331 124.138 122.820 -0.022 0.000 2.380 30 A HA 0.143 4.463 4.320 0.001 0.000 0.178 30 A C 1.262 178.793 177.584 -0.087 0.000 2.395 30 A CA 0.082 52.073 52.037 -0.076 0.000 1.371 30 A CB -0.016 18.942 19.000 -0.071 0.000 1.141 30 A HN 0.516 nan 8.150 nan 0.000 0.399 31 E N -0.222 119.946 120.200 -0.053 0.000 2.485 31 E HA 0.571 4.921 4.350 0.001 0.000 0.213 31 E C 1.270 177.850 176.600 -0.032 0.000 0.923 31 E CA 0.953 57.324 56.400 -0.049 0.000 1.054 31 E CB -0.345 29.331 29.700 -0.040 0.000 1.077 31 E HN 0.616 nan 8.360 nan 0.000 0.509 32 A N 0.895 123.702 122.820 -0.021 0.000 2.235 32 A HA 0.276 4.596 4.320 0.001 0.000 0.208 32 A C 0.658 178.237 177.584 -0.008 0.000 1.172 32 A CA 0.898 52.929 52.037 -0.010 0.000 0.786 32 A CB -0.070 18.930 19.000 -0.001 0.000 0.804 32 A HN 0.260 nan 8.150 nan 0.000 0.479 33 V N -2.420 117.482 119.914 -0.021 0.000 4.346 33 V HA 0.486 4.606 4.120 0.001 0.000 0.603 33 V C 0.669 176.724 176.094 -0.064 0.000 1.862 33 V CA -0.654 61.636 62.300 -0.016 0.000 2.819 33 V CB -1.019 30.815 31.823 0.019 0.000 0.917 33 V HN 1.111 nan 8.190 nan 0.000 0.608 34 G N 0.807 109.560 108.800 -0.078 0.000 2.750 34 G HA2 0.087 4.048 3.960 0.001 0.000 0.333 34 G HA3 0.087 4.048 3.960 0.001 0.000 0.333 34 G C 0.004 174.770 174.900 -0.223 0.000 1.363 34 G CA 0.254 45.280 45.100 -0.124 0.000 0.919 34 G HN 1.814 nan 8.290 nan 0.000 0.559 35 V N -0.266 119.499 119.914 -0.248 0.000 3.233 35 V HA -0.137 3.983 4.120 0.001 0.000 0.449 35 V C 0.573 176.503 176.094 -0.273 0.000 0.681 35 V CA 0.925 63.007 62.300 -0.364 0.000 1.970 35 V CB -1.437 29.943 31.823 -0.738 0.000 2.439 35 V HN 1.918 nan 8.190 nan 0.000 0.492 36 D N 5.843 126.126 120.400 -0.194 0.000 2.548 36 D HA -0.047 4.593 4.640 0.001 0.000 0.231 36 D C 1.332 177.553 176.300 -0.132 0.000 1.142 36 D CA 0.334 54.253 54.000 -0.134 0.000 0.866 36 D CB 1.002 41.741 40.800 -0.101 0.000 1.190 36 D HN 0.708 nan 8.370 nan 0.000 0.469 37 K N 1.940 122.285 120.400 -0.092 0.000 2.108 37 K HA -0.385 3.935 4.320 0.001 0.000 0.219 37 K C 1.718 178.283 176.600 -0.059 0.000 1.054 37 K CA 2.542 58.789 56.287 -0.066 0.000 0.945 37 K CB -0.821 31.654 32.500 -0.042 0.000 0.728 37 K HN 0.532 nan 8.250 nan 0.000 0.462 38 S N 0.182 115.849 115.700 -0.054 0.000 2.348 38 S HA -0.199 4.271 4.470 0.001 0.000 0.221 38 S C 2.169 176.744 174.600 -0.041 0.000 1.033 38 S CA 1.719 59.898 58.200 -0.036 0.000 1.010 38 S CB -0.314 62.867 63.200 -0.031 0.000 0.891 38 S HN 0.534 nan 8.310 nan 0.000 0.442 39 Q N 0.267 120.016 119.800 -0.086 0.000 1.948 39 Q HA -0.095 4.245 4.340 0.001 0.000 0.205 39 Q C 1.074 176.989 176.000 -0.142 0.000 0.992 39 Q CA 1.427 57.160 55.803 -0.117 0.000 0.849 39 Q CB -0.364 28.255 28.738 -0.198 0.000 0.918 39 Q HN 0.705 nan 8.270 nan 0.000 0.421 40 I N 1.014 121.407 120.570 -0.294 0.000 2.754 40 I HA -0.100 4.071 4.170 0.001 0.000 0.285 40 I C -0.780 175.347 176.117 0.016 0.000 1.166 40 I CA 0.423 61.564 61.300 -0.265 0.000 1.417 40 I CB 0.416 38.197 38.000 -0.365 0.000 1.382 40 I HN 0.441 nan 8.210 nan 0.000 0.588 41 S N 5.049 120.864 115.700 0.193 0.000 3.179 41 S HA -0.133 4.337 4.470 0.001 0.000 0.739 41 S C 0.221 174.910 174.600 0.148 0.000 0.754 41 S CA 0.356 58.649 58.200 0.156 0.000 1.436 41 S CB -0.674 62.572 63.200 0.077 0.000 1.035 41 S HN 0.933 nan 8.310 nan 0.000 0.743 42 R N -1.819 118.787 120.500 0.176 0.000 3.701 42 R HA -0.134 4.206 4.340 0.001 0.000 0.350 42 R C -0.042 176.412 176.300 0.256 0.000 1.134 42 R CA 1.613 57.808 56.100 0.159 0.000 0.884 42 R CB -1.941 28.419 30.300 0.100 0.000 1.505 42 R HN 0.811 nan 8.270 nan 0.000 0.500 43 W N -0.045 121.291 121.300 0.060 0.000 4.634 43 W HA 0.211 4.871 4.660 0.000 0.000 0.188 43 W C 1.789 178.386 176.519 0.130 0.000 1.087 43 W CA 0.605 58.002 57.345 0.087 0.000 1.788 43 W CB -0.386 29.110 29.460 0.061 0.000 0.651 43 W HN 0.015 nan 8.180 nan 0.000 0.982 44 K N 1.565 122.154 120.400 0.314 0.000 2.144 44 K HA -0.309 4.012 4.320 0.001 0.000 0.209 44 K C 1.859 178.505 176.600 0.076 0.000 1.047 44 K CA 2.117 58.489 56.287 0.141 0.000 0.927 44 K CB -0.507 32.093 32.500 0.167 0.000 0.716 44 K HN 0.272 nan 8.250 nan 0.000 0.454 45 R N 0.507 121.069 120.500 0.104 0.000 2.070 45 R HA -0.130 4.210 4.340 0.001 0.000 0.233 45 R C 1.409 177.726 176.300 0.029 0.000 1.137 45 R CA 2.333 58.471 56.100 0.064 0.000 0.945 45 R CB -0.002 30.346 30.300 0.079 0.000 0.845 45 R HN 0.339 nan 8.270 nan 0.000 0.430 46 D N -2.353 118.077 120.400 0.049 0.000 2.423 46 D HA -0.018 4.622 4.640 0.001 0.000 0.212 46 D C 0.956 177.201 176.300 -0.092 0.000 1.060 46 D CA 0.538 54.548 54.000 0.017 0.000 0.872 46 D CB 0.207 41.075 40.800 0.115 0.000 1.012 46 D HN 0.300 nan 8.370 nan 0.000 0.503 47 W N 0.667 121.777 121.300 -0.317 0.000 2.865 47 W HA 0.361 5.021 4.660 0.001 0.000 0.300 47 W C 1.954 178.175 176.519 -0.495 0.000 1.096 47 W CA -0.194 56.839 57.345 -0.521 0.000 1.524 47 W CB 0.420 29.418 29.460 -0.769 0.000 0.991 47 W HN -0.210 nan 8.180 nan 0.000 0.571 48 I N 1.385 121.880 120.570 -0.125 0.000 2.286 48 I HA -0.144 4.026 4.170 0.001 0.000 0.245 48 I C -0.698 175.445 176.117 0.044 0.000 1.104 48 I CA 0.941 62.290 61.300 0.083 0.000 1.397 48 I CB -1.640 36.375 38.000 0.024 0.000 1.072 48 I HN -0.211 nan 8.210 nan 0.000 0.417 49 P HA -0.176 nan 4.420 nan 0.000 0.216 49 P C 1.386 178.613 177.300 -0.121 0.000 1.150 49 P CA 1.523 64.575 63.100 -0.080 0.000 0.843 49 P CB -0.007 31.635 31.700 -0.097 0.000 0.787 50 K N -0.474 119.771 120.400 -0.257 0.000 1.965 50 K HA -0.107 4.214 4.320 0.001 0.000 0.214 50 K C 1.409 177.913 176.600 -0.160 0.000 1.046 50 K CA 1.440 57.504 56.287 -0.371 0.000 0.944 50 K CB -0.781 31.213 32.500 -0.843 0.000 0.726 50 K HN 0.209 nan 8.250 nan 0.000 0.441 51 F N 0.275 120.059 119.950 -0.277 0.000 2.843 51 F HA 0.340 4.867 4.527 0.000 0.000 0.290 51 F C 1.117 176.820 175.800 -0.162 0.000 1.221 51 F CA -0.742 57.152 58.000 -0.177 0.000 1.413 51 F CB -0.785 38.155 39.000 -0.100 0.000 1.019 51 F HN -0.144 nan 8.300 nan 0.000 0.512 52 S N 0.071 115.827 115.700 0.093 0.000 2.514 52 S HA 0.100 4.570 4.470 0.001 0.000 0.223 52 S C 1.765 176.339 174.600 -0.044 0.000 1.046 52 S CA 0.279 58.456 58.200 -0.037 0.000 0.914 52 S CB -0.058 63.123 63.200 -0.033 0.000 0.807 52 S HN 0.487 nan 8.310 nan 0.000 0.497 53 M N 1.192 120.773 119.600 -0.032 0.000 2.200 53 M HA 0.162 4.642 4.480 0.001 0.000 0.265 53 M C 1.793 178.083 176.300 -0.016 0.000 1.066 53 M CA 1.177 56.458 55.300 -0.032 0.000 1.127 53 M CB -0.259 32.311 32.600 -0.050 0.000 1.379 53 M HN 0.375 nan 8.290 nan 0.000 0.420 54 L N 0.080 121.300 121.223 -0.005 0.000 1.990 54 L HA -0.286 4.055 4.340 0.001 0.000 0.213 54 L C 2.144 179.018 176.870 0.006 0.000 1.072 54 L CA 1.352 56.200 54.840 0.013 0.000 0.755 54 L CB -0.481 41.610 42.059 0.053 0.000 0.889 54 L HN 0.389 nan 8.230 nan 0.000 0.432 55 L N -0.515 120.676 121.223 -0.052 0.000 2.079 55 L HA -0.224 4.116 4.340 0.001 0.000 0.210 55 L C 2.832 179.752 176.870 0.082 0.000 1.081 55 L CA 1.935 56.730 54.840 -0.075 0.000 0.752 55 L CB -1.766 40.091 42.059 -0.337 0.000 0.896 55 L HN 0.361 nan 8.230 nan 0.000 0.433 56 A N -0.652 122.193 122.820 0.042 0.000 1.969 56 A HA -0.117 4.204 4.320 0.001 0.000 0.218 56 A C 2.459 180.081 177.584 0.064 0.000 1.169 56 A CA 1.349 53.424 52.037 0.063 0.000 0.635 56 A CB -0.607 18.408 19.000 0.024 0.000 0.810 56 A HN 0.212 nan 8.150 nan 0.000 0.445 57 V N 0.160 120.103 119.914 0.048 0.000 2.407 57 V HA -0.213 3.907 4.120 0.001 0.000 0.248 57 V C 2.153 178.287 176.094 0.067 0.000 1.055 57 V CA 1.959 64.285 62.300 0.044 0.000 1.049 57 V CB -0.593 31.247 31.823 0.029 0.000 0.662 57 V HN 0.615 nan 8.190 nan 0.000 0.455 58 L N -0.603 120.684 121.223 0.107 0.000 2.591 58 L HA 0.219 4.559 4.340 0.001 0.000 0.228 58 L C 1.094 178.046 176.870 0.137 0.000 1.133 58 L CA 0.235 55.154 54.840 0.131 0.000 0.880 58 L CB -0.265 41.907 42.059 0.188 0.000 1.033 58 L HN 0.182 nan 8.230 nan 0.000 0.450 59 E N -1.858 118.424 120.200 0.136 0.000 3.763 59 E HA -0.283 4.067 4.350 0.001 0.000 0.319 59 E C 0.736 177.392 176.600 0.093 0.000 0.804 59 E CA 0.702 57.154 56.400 0.086 0.000 1.196 59 E CB -1.853 27.866 29.700 0.031 0.000 1.607 59 E HN 0.694 nan 8.360 nan 0.000 0.431 60 W N 1.011 122.305 121.300 -0.010 0.000 2.321 60 W HA -0.209 4.451 4.660 0.000 0.000 0.285 60 W C 2.123 178.635 176.519 -0.012 0.000 1.213 60 W CA 2.587 59.925 57.345 -0.012 0.000 1.205 60 W CB -0.488 28.961 29.460 -0.017 0.000 1.134 60 W HN 0.318 nan 8.180 nan 0.000 0.549 61 G N -0.499 108.428 108.800 0.212 0.000 2.484 61 G HA2 -0.302 3.658 3.960 0.001 0.000 0.215 61 G HA3 -0.302 3.658 3.960 0.001 0.000 0.215 61 G C 1.427 176.327 174.900 -0.001 0.000 1.219 61 G CA 1.838 47.002 45.100 0.108 0.000 0.791 61 G HN 0.163 nan 8.290 nan 0.000 0.550 62 V N 0.295 120.202 119.914 -0.012 0.000 2.282 62 V HA -0.218 3.902 4.120 0.001 0.000 0.249 62 V C 2.882 178.921 176.094 -0.091 0.000 1.057 62 V CA 1.836 64.112 62.300 -0.040 0.000 1.032 62 V CB -0.669 31.136 31.823 -0.029 0.000 0.645 62 V HN 0.241 nan 8.190 nan 0.000 0.447 63 V N -0.111 119.712 119.914 -0.153 0.000 2.252 63 V HA -0.322 3.799 4.120 0.001 0.000 0.249 63 V C 2.296 178.243 176.094 -0.245 0.000 1.056 63 V CA 2.799 64.961 62.300 -0.230 0.000 1.022 63 V CB -0.540 31.076 31.823 -0.345 0.000 0.641 63 V HN 0.630 nan 8.190 nan 0.000 0.445 64 D N -0.052 120.168 120.400 -0.299 0.000 2.120 64 D HA -0.197 4.444 4.640 0.001 0.000 0.191 64 D C 2.018 178.262 176.300 -0.093 0.000 0.994 64 D CA 2.000 55.876 54.000 -0.207 0.000 0.838 64 D CB -0.533 40.225 40.800 -0.070 0.000 0.976 64 D HN 0.543 nan 8.370 nan 0.000 0.447 65 D N 0.257 120.626 120.400 -0.050 0.000 2.133 65 D HA -0.153 4.488 4.640 0.001 0.000 0.195 65 D C 1.664 177.941 176.300 -0.039 0.000 0.997 65 D CA 0.896 54.880 54.000 -0.026 0.000 0.840 65 D CB -0.221 40.574 40.800 -0.009 0.000 0.947 65 D HN 0.242 nan 8.370 nan 0.000 0.452 66 D N -0.166 120.201 120.400 -0.055 0.000 2.117 66 D HA -0.083 4.557 4.640 0.001 0.000 0.198 66 D C 2.042 178.307 176.300 -0.058 0.000 0.982 66 D CA 0.469 54.437 54.000 -0.053 0.000 0.828 66 D CB -0.022 40.741 40.800 -0.060 0.000 0.967 66 D HN 0.036 nan 8.370 nan 0.000 0.464 67 M N 0.267 119.818 119.600 -0.081 0.000 2.446 67 M HA -0.065 4.415 4.480 0.001 0.000 0.263 67 M C 1.916 178.184 176.300 -0.053 0.000 1.066 67 M CA 0.489 55.743 55.300 -0.077 0.000 1.087 67 M CB -0.881 31.653 32.600 -0.111 0.000 1.406 67 M HN -0.019 nan 8.290 nan 0.000 0.459 68 A N -0.684 122.110 122.820 -0.044 0.000 1.924 68 A HA 0.002 4.323 4.320 0.001 0.000 0.211 68 A C 2.297 179.868 177.584 -0.021 0.000 1.198 68 A CA 0.407 52.429 52.037 -0.026 0.000 0.657 68 A CB -0.240 18.750 19.000 -0.017 0.000 0.852 68 A HN 0.336 nan 8.150 nan 0.000 0.454 69 R N 0.039 120.525 120.500 -0.023 0.000 2.097 69 R HA -0.141 4.199 4.340 0.001 0.000 0.236 69 R C 2.040 178.329 176.300 -0.018 0.000 1.135 69 R CA 1.985 58.074 56.100 -0.018 0.000 0.934 69 R CB -0.732 29.557 30.300 -0.019 0.000 0.846 69 R HN 0.522 nan 8.270 nan 0.000 0.431 70 L N 0.024 121.233 121.223 -0.023 0.000 2.042 70 L HA -0.174 4.166 4.340 0.001 0.000 0.210 70 L C 2.724 179.582 176.870 -0.020 0.000 1.076 70 L CA 1.294 56.120 54.840 -0.022 0.000 0.749 70 L CB -0.831 41.212 42.059 -0.028 0.000 0.893 70 L HN 0.282 nan 8.230 nan 0.000 0.432 71 A N 0.758 123.565 122.820 -0.021 0.000 1.851 71 A HA -0.161 4.160 4.320 0.001 0.000 0.216 71 A C 2.126 179.703 177.584 -0.013 0.000 1.195 71 A CA 1.447 53.473 52.037 -0.018 0.000 0.622 71 A CB -0.413 18.576 19.000 -0.019 0.000 0.831 71 A HN 0.394 nan 8.150 nan 0.000 0.444 72 R N -0.586 119.908 120.500 -0.011 0.000 2.480 72 R HA 0.186 4.526 4.340 0.001 0.000 0.277 72 R C 1.168 177.464 176.300 -0.008 0.000 1.008 72 R CA 0.097 56.193 56.100 -0.008 0.000 1.090 72 R CB 0.100 30.397 30.300 -0.006 0.000 1.234 72 R HN 0.663 nan 8.270 nan 0.000 0.549 73 Q N -0.110 119.684 119.800 -0.010 0.000 2.394 73 Q HA 0.084 4.424 4.340 0.001 0.000 0.218 73 Q C 1.580 177.575 176.000 -0.009 0.000 0.907 73 Q CA 0.444 56.242 55.803 -0.009 0.000 0.919 73 Q CB 0.848 29.579 28.738 -0.011 0.000 1.051 73 Q HN 0.096 nan 8.270 nan 0.000 0.538 74 V N 0.297 120.206 119.914 -0.010 0.000 2.992 74 V HA 0.040 4.161 4.120 0.001 0.000 0.250 74 V C 1.775 177.865 176.094 -0.007 0.000 1.090 74 V CA 1.188 63.483 62.300 -0.009 0.000 1.101 74 V CB 0.148 31.965 31.823 -0.011 0.000 0.743 74 V HN 0.264 nan 8.190 nan 0.000 0.468 75 A N -0.025 122.791 122.820 -0.007 0.000 2.264 75 A HA 0.230 4.550 4.320 0.001 0.000 0.207 75 A C 2.074 179.655 177.584 -0.005 0.000 1.196 75 A CA 1.311 53.345 52.037 -0.005 0.000 0.778 75 A CB -0.352 18.645 19.000 -0.005 0.000 0.779 75 A HN 0.516 nan 8.150 nan 0.000 0.483 76 A N -0.499 122.318 122.820 -0.005 0.000 2.063 76 A HA 0.265 4.586 4.320 0.001 0.000 0.211 76 A C 1.733 179.315 177.584 -0.004 0.000 1.177 76 A CA 0.491 52.526 52.037 -0.004 0.000 0.759 76 A CB -0.170 18.828 19.000 -0.005 0.000 0.857 76 A HN 0.426 nan 8.150 nan 0.000 0.468 77 I N -0.078 120.489 120.570 -0.005 0.000 3.001 77 I HA -0.147 4.024 4.170 0.001 0.000 0.268 77 I C 1.916 178.031 176.117 -0.004 0.000 1.267 77 I CA 0.715 62.012 61.300 -0.004 0.000 1.472 77 I CB -0.143 37.854 38.000 -0.005 0.000 1.089 77 I HN 0.308 nan 8.210 nan 0.000 0.468 78 L N -0.261 120.960 121.223 -0.004 0.000 2.130 78 L HA -0.067 4.273 4.340 0.001 0.000 0.200 78 L C 2.509 179.378 176.870 -0.002 0.000 1.075 78 L CA 1.120 55.958 54.840 -0.003 0.000 0.768 78 L CB -0.696 41.361 42.059 -0.003 0.000 0.933 78 L HN 0.082 nan 8.230 nan 0.000 0.451 79 T N -0.650 113.903 114.554 -0.002 0.000 2.849 79 T HA -0.156 4.194 4.350 0.001 0.000 0.270 79 T C 1.535 176.234 174.700 -0.002 0.000 1.066 79 T CA 1.458 63.556 62.100 -0.002 0.000 1.130 79 T CB -0.060 68.807 68.868 -0.002 0.000 0.864 79 T HN 0.308 nan 8.240 nan 0.000 0.481 80 N N -0.826 117.872 118.700 -0.002 0.000 2.357 80 N HA 0.063 4.803 4.740 0.001 0.000 0.260 80 N C 0.078 175.587 175.510 -0.002 0.000 1.035 80 N CA 0.181 53.230 53.050 -0.002 0.000 0.839 80 N CB 0.880 39.366 38.487 -0.002 0.000 1.723 80 N HN 0.217 nan 8.380 nan 0.000 0.617 81 K N 0.000 120.398 120.400 -0.003 0.000 2.780 81 K HA 0.000 4.320 4.320 0.001 0.000 0.191 81 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 81 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543