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 3m15_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N 0.786 121.186 120.400 -0.001 0.000 2.419 2 D HA 0.217 4.858 4.640 0.003 0.000 0.236 2 D C 1.383 177.694 176.300 0.020 0.000 1.165 2 D CA 0.045 54.053 54.000 0.013 0.000 0.882 2 D CB 0.827 41.638 40.800 0.018 0.000 1.201 2 D HN 0.363 nan 8.370 nan 0.000 0.443 3 L N 1.984 123.234 121.223 0.046 0.000 2.012 3 L HA -0.214 4.128 4.340 0.003 0.000 0.210 3 L C 2.019 178.939 176.870 0.084 0.000 1.073 3 L CA 1.563 56.451 54.840 0.080 0.000 0.748 3 L CB -0.112 42.031 42.059 0.140 0.000 0.891 3 L HN 0.503 nan 8.230 nan 0.000 0.431 4 E N -0.165 120.077 120.200 0.070 0.000 2.065 4 E HA -0.286 4.065 4.350 0.003 0.000 0.201 4 E C 1.736 178.361 176.600 0.042 0.000 1.016 4 E CA 1.761 58.196 56.400 0.058 0.000 0.818 4 E CB -0.206 29.518 29.700 0.041 0.000 0.749 4 E HN 0.572 nan 8.360 nan 0.000 0.453 5 D N 0.520 120.935 120.400 0.026 0.000 2.104 5 D HA -0.138 4.504 4.640 0.003 0.000 0.194 5 D C 1.697 178.002 176.300 0.008 0.000 0.994 5 D CA 0.784 54.791 54.000 0.012 0.000 0.830 5 D CB -0.463 40.338 40.800 0.001 0.000 0.959 5 D HN 0.119 nan 8.370 nan 0.000 0.452 6 N N 0.390 119.092 118.700 0.003 0.000 2.094 6 N HA -0.130 4.612 4.740 0.003 0.000 0.191 6 N C 1.834 177.360 175.510 0.026 0.000 1.023 6 N CA 0.882 53.925 53.050 -0.013 0.000 0.857 6 N CB -0.234 38.224 38.487 -0.048 0.000 1.013 6 N HN 0.233 nan 8.380 nan 0.000 0.426 7 M N 1.021 120.662 119.600 0.068 0.000 2.156 7 M HA -0.071 4.411 4.480 0.003 0.000 0.264 7 M C 2.090 178.429 176.300 0.064 0.000 1.067 7 M CA 1.001 56.362 55.300 0.101 0.000 1.131 7 M CB -1.145 31.537 32.600 0.137 0.000 1.368 7 M HN 0.285 nan 8.290 nan 0.000 0.416 8 E N 0.367 120.592 120.200 0.042 0.000 2.097 8 E HA -0.200 4.151 4.350 0.003 0.000 0.196 8 E C 1.565 178.176 176.600 0.017 0.000 1.000 8 E CA 2.184 58.599 56.400 0.025 0.000 0.804 8 E CB -0.229 29.481 29.700 0.017 0.000 0.740 8 E HN 0.423 nan 8.360 nan 0.000 0.454 9 T N 1.680 116.240 114.554 0.010 0.000 2.746 9 T HA -0.116 4.235 4.350 0.003 0.000 0.267 9 T C 1.869 176.569 174.700 0.001 0.000 1.039 9 T CA 1.090 63.188 62.100 -0.003 0.000 1.142 9 T CB -0.179 68.678 68.868 -0.019 0.000 0.866 9 T HN 0.042 nan 8.240 nan 0.000 0.444 10 L N 1.880 123.112 121.223 0.015 0.000 1.970 10 L HA -0.081 4.261 4.340 0.003 0.000 0.212 10 L C 2.365 179.253 176.870 0.029 0.000 1.071 10 L CA 1.687 56.542 54.840 0.026 0.000 0.751 10 L CB -1.515 40.581 42.059 0.062 0.000 0.889 10 L HN 0.221 nan 8.230 nan 0.000 0.432 11 N N -0.354 118.371 118.700 0.041 0.000 2.069 11 N HA -0.203 4.539 4.740 0.003 0.000 0.191 11 N C 1.469 176.991 175.510 0.020 0.000 1.031 11 N CA 1.613 54.685 53.050 0.037 0.000 0.852 11 N CB -0.108 38.402 38.487 0.038 0.000 1.018 11 N HN 0.293 nan 8.380 nan 0.000 0.423 12 D N -0.543 119.865 120.400 0.013 0.000 2.123 12 D HA -0.097 4.544 4.640 0.003 0.000 0.196 12 D C 1.390 177.692 176.300 0.002 0.000 0.992 12 D CA 1.119 55.123 54.000 0.006 0.000 0.833 12 D CB -0.493 40.308 40.800 0.002 0.000 0.954 12 D HN 0.427 nan 8.370 nan 0.000 0.455 13 N N -0.529 118.170 118.700 -0.001 0.000 2.354 13 N HA -0.028 4.714 4.740 0.003 0.000 0.179 13 N C 1.399 176.906 175.510 -0.005 0.000 1.021 13 N CA 0.022 53.067 53.050 -0.007 0.000 0.887 13 N CB 0.078 38.556 38.487 -0.015 0.000 0.974 13 N HN -0.012 nan 8.380 nan 0.000 0.437 14 L N 1.690 122.913 121.223 0.001 0.000 1.994 14 L HA -0.111 4.231 4.340 0.003 0.000 0.208 14 L C 1.719 178.590 176.870 0.003 0.000 1.071 14 L CA 1.744 56.586 54.840 0.003 0.000 0.745 14 L CB -0.584 41.482 42.059 0.012 0.000 0.892 14 L HN 0.072 nan 8.230 nan 0.000 0.431 15 K N -1.364 119.040 120.400 0.005 0.000 2.113 15 K HA -0.167 4.154 4.320 0.003 0.000 0.208 15 K C 1.949 178.549 176.600 0.000 0.000 1.047 15 K CA 1.442 57.731 56.287 0.004 0.000 0.928 15 K CB -0.372 32.131 32.500 0.004 0.000 0.716 15 K HN 0.200 nan 8.250 nan 0.000 0.446 16 V N 1.500 121.413 119.914 -0.002 0.000 2.358 16 V HA -0.222 3.899 4.120 0.003 0.000 0.246 16 V C 2.113 178.204 176.094 -0.005 0.000 1.047 16 V CA 1.546 63.843 62.300 -0.004 0.000 1.035 16 V CB -0.347 31.472 31.823 -0.007 0.000 0.658 16 V HN 0.250 nan 8.190 nan 0.000 0.452 17 I N 0.035 120.602 120.570 -0.005 0.000 2.226 17 I HA -0.248 3.924 4.170 0.003 0.000 0.245 17 I C 2.600 178.715 176.117 -0.003 0.000 1.100 17 I CA 1.873 63.169 61.300 -0.006 0.000 1.374 17 I CB -0.394 37.601 38.000 -0.008 0.000 1.057 17 I HN 0.405 nan 8.210 nan 0.000 0.413 18 E N 1.653 121.852 120.200 -0.002 0.000 2.070 18 E HA -0.293 4.059 4.350 0.003 0.000 0.197 18 E C 1.891 178.491 176.600 -0.001 0.000 1.004 18 E CA 1.614 58.014 56.400 -0.000 0.000 0.805 18 E CB 0.032 29.733 29.700 0.001 0.000 0.744 18 E HN 0.411 nan 8.360 nan 0.000 0.451 19 K N 0.263 120.663 120.400 -0.001 0.000 2.459 19 K HA 0.166 4.488 4.320 0.003 0.000 0.193 19 K C 0.369 176.968 176.600 -0.002 0.000 1.030 19 K CA 0.196 56.483 56.287 -0.001 0.000 1.026 19 K CB 0.311 32.810 32.500 -0.001 0.000 0.809 19 K HN 0.143 nan 8.250 nan 0.000 0.504 20 A N 2.370 125.189 122.820 -0.002 0.000 2.587 20 A HA -0.098 4.223 4.320 0.003 0.000 0.233 20 A C 0.616 178.198 177.584 -0.002 0.000 1.049 20 A CA 0.256 52.291 52.037 -0.003 0.000 0.754 20 A CB 0.161 19.158 19.000 -0.004 0.000 0.977 20 A HN 0.327 nan 8.150 nan 0.000 0.509 21 D N 1.279 121.677 120.400 -0.003 0.000 2.120 21 D HA -0.036 4.606 4.640 0.003 0.000 0.202 21 D C 0.661 176.960 176.300 -0.002 0.000 0.972 21 D CA 1.568 55.566 54.000 -0.002 0.000 0.837 21 D CB -0.366 40.432 40.800 -0.003 0.000 0.989 21 D HN 0.867 nan 8.370 nan 0.000 0.469 22 N N -2.173 116.526 118.700 -0.002 0.000 3.204 22 N HA 0.483 5.224 4.740 0.003 0.000 0.285 22 N C 0.539 176.048 175.510 -0.002 0.000 1.536 22 N CA -0.349 52.700 53.050 -0.002 0.000 0.832 22 N CB 1.389 39.875 38.487 -0.002 0.000 1.645 22 N HN -0.093 nan 8.380 nan 0.000 0.586 23 A N -0.007 122.813 122.820 -0.001 0.000 1.933 23 A HA -0.017 4.304 4.320 0.003 0.000 0.218 23 A C 2.243 179.826 177.584 -0.001 0.000 1.175 23 A CA 2.135 54.172 52.037 0.001 0.000 0.628 23 A CB -1.411 17.590 19.000 0.002 0.000 0.814 23 A HN 0.755 nan 8.150 nan 0.000 0.444 24 A N -1.164 121.654 122.820 -0.003 0.000 1.898 24 A HA -0.172 4.150 4.320 0.003 0.000 0.216 24 A C 2.145 179.725 177.584 -0.008 0.000 1.181 24 A CA 1.494 53.527 52.037 -0.006 0.000 0.620 24 A CB -0.518 18.479 19.000 -0.006 0.000 0.819 24 A HN 0.586 nan 8.150 nan 0.000 0.442 25 Q N -0.428 119.368 119.800 -0.007 0.000 2.170 25 Q HA -0.109 4.232 4.340 0.003 0.000 0.203 25 Q C 2.194 178.188 176.000 -0.010 0.000 0.976 25 Q CA 1.549 57.346 55.803 -0.009 0.000 0.858 25 Q CB -0.252 28.482 28.738 -0.007 0.000 0.907 25 Q HN 0.513 nan 8.270 nan 0.000 0.433 26 V N 1.245 121.154 119.914 -0.008 0.000 2.295 26 V HA -0.267 3.855 4.120 0.003 0.000 0.246 26 V C 2.076 178.162 176.094 -0.013 0.000 1.049 26 V CA 1.785 64.080 62.300 -0.009 0.000 1.024 26 V CB -0.333 31.487 31.823 -0.004 0.000 0.648 26 V HN 0.313 nan 8.190 nan 0.000 0.447 27 K N -0.216 120.177 120.400 -0.011 0.000 2.148 27 K HA -0.209 4.113 4.320 0.003 0.000 0.204 27 K C 1.878 178.462 176.600 -0.026 0.000 1.050 27 K CA 1.778 58.056 56.287 -0.015 0.000 0.942 27 K CB -0.217 32.278 32.500 -0.009 0.000 0.724 27 K HN 0.561 nan 8.250 nan 0.000 0.446 28 D N 0.594 120.981 120.400 -0.023 0.000 2.137 28 D HA -0.056 4.586 4.640 0.003 0.000 0.202 28 D C 1.831 178.113 176.300 -0.031 0.000 0.970 28 D CA 1.004 54.988 54.000 -0.027 0.000 0.837 28 D CB 0.117 40.905 40.800 -0.021 0.000 0.981 28 D HN 0.137 nan 8.370 nan 0.000 0.475 29 A N 0.209 123.013 122.820 -0.027 0.000 1.933 29 A HA -0.070 4.251 4.320 0.003 0.000 0.218 29 A C 2.329 179.891 177.584 -0.036 0.000 1.175 29 A CA 0.911 52.932 52.037 -0.028 0.000 0.628 29 A CB -0.830 18.159 19.000 -0.020 0.000 0.814 29 A HN 0.370 nan 8.150 nan 0.000 0.444 30 L N -0.843 120.357 121.223 -0.039 0.000 2.056 30 L HA -0.159 4.183 4.340 0.003 0.000 0.207 30 L C 2.822 179.649 176.870 -0.071 0.000 1.078 30 L CA 1.746 56.556 54.840 -0.051 0.000 0.749 30 L CB -0.840 41.189 42.059 -0.049 0.000 0.901 30 L HN 0.354 nan 8.230 nan 0.000 0.433 31 T N -0.315 114.196 114.554 -0.071 0.000 2.665 31 T HA -0.268 4.083 4.350 0.003 0.000 0.268 31 T C 1.877 176.526 174.700 -0.085 0.000 1.035 31 T CA 1.573 63.622 62.100 -0.085 0.000 1.151 31 T CB -0.153 68.673 68.868 -0.070 0.000 0.862 31 T HN 0.276 nan 8.240 nan 0.000 0.438 32 K N 0.369 120.728 120.400 -0.067 0.000 2.147 32 K HA 0.046 4.368 4.320 0.003 0.000 0.205 32 K C 2.392 178.945 176.600 -0.078 0.000 1.049 32 K CA 1.158 57.405 56.287 -0.066 0.000 0.936 32 K CB -0.189 32.282 32.500 -0.048 0.000 0.722 32 K HN 0.371 nan 8.250 nan 0.000 0.446 33 M N 0.016 119.571 119.600 -0.073 0.000 2.099 33 M HA -0.113 4.369 4.480 0.003 0.000 0.262 33 M C 2.452 178.684 176.300 -0.115 0.000 1.067 33 M CA 1.498 56.753 55.300 -0.074 0.000 1.124 33 M CB -0.337 32.229 32.600 -0.055 0.000 1.353 33 M HN 0.191 nan 8.290 nan 0.000 0.410 34 A N 0.433 123.173 122.820 -0.134 0.000 1.940 34 A HA -0.067 4.254 4.320 0.003 0.000 0.219 34 A C 2.327 179.762 177.584 -0.248 0.000 1.176 34 A CA 1.989 53.913 52.037 -0.188 0.000 0.631 34 A CB -0.807 18.087 19.000 -0.177 0.000 0.814 34 A HN 0.515 nan 8.150 nan 0.000 0.446 35 A N -0.429 122.273 122.820 -0.196 0.000 1.930 35 A HA 0.312 4.634 4.320 0.003 0.000 0.215 35 A C 2.468 179.911 177.584 -0.235 0.000 1.176 35 A CA 1.625 53.539 52.037 -0.205 0.000 0.632 35 A CB -0.877 18.041 19.000 -0.137 0.000 0.819 35 A HN 0.963 nan 8.150 nan 0.000 0.445 36 A N 0.072 122.779 122.820 -0.189 0.000 1.902 36 A HA 0.169 4.490 4.320 0.003 0.000 0.217 36 A C 2.482 179.902 177.584 -0.273 0.000 1.181 36 A CA 2.041 53.970 52.037 -0.181 0.000 0.623 36 A CB -0.959 17.976 19.000 -0.108 0.000 0.818 36 A HN 0.978 nan 8.150 nan 0.000 0.443 37 A N -0.209 122.436 122.820 -0.292 0.000 1.898 37 A HA 0.211 4.533 4.320 0.003 0.000 0.216 37 A C 2.478 179.606 177.584 -0.761 0.000 1.181 37 A CA 1.926 53.743 52.037 -0.367 0.000 0.620 37 A CB -0.970 17.941 19.000 -0.149 0.000 0.819 37 A HN 1.059 nan 8.150 nan 0.000 0.442 38 A N -0.334 121.912 122.820 -0.957 0.000 2.019 38 A HA -0.160 4.161 4.320 0.003 0.000 0.219 38 A C 1.771 178.776 177.584 -0.966 0.000 1.164 38 A CA 2.004 53.044 52.037 -1.661 0.000 0.644 38 A CB -0.616 17.634 19.000 -1.250 0.000 0.805 38 A HN 0.496 nan 8.150 nan 0.000 0.449 39 D N -0.363 119.726 120.400 -0.517 0.000 2.178 39 D HA 0.010 4.651 4.640 0.003 0.000 0.201 39 D C 1.885 178.036 176.300 -0.249 0.000 0.980 39 D CA 1.351 55.188 54.000 -0.273 0.000 0.842 39 D CB -0.067 40.616 40.800 -0.195 0.000 0.948 39 D HN 0.374 nan 8.370 nan 0.000 0.472 40 A N -1.013 121.532 122.820 -0.457 0.000 2.030 40 A HA 0.066 4.388 4.320 0.003 0.000 0.215 40 A C 1.784 179.044 177.584 -0.539 0.000 1.164 40 A CA 0.187 51.881 52.037 -0.571 0.000 0.697 40 A CB -1.022 17.380 19.000 -0.996 0.000 0.827 40 A HN 0.464 nan 8.150 nan 0.000 0.457 41 W N 1.005 121.937 121.300 -0.614 0.000 2.366 41 W HA -0.440 4.222 4.660 0.005 0.000 0.359 41 W C 2.289 178.767 176.519 -0.068 0.000 1.597 41 W CA 1.916 59.125 57.345 -0.227 0.000 1.541 41 W CB -0.658 28.742 29.460 -0.100 0.000 0.984 41 W HN 0.514 nan 8.180 nan 0.000 0.477 42 S N -0.844 115.019 115.700 0.271 0.000 2.575 42 S HA 0.591 5.063 4.470 0.003 0.000 0.237 42 S C 0.108 174.813 174.600 0.175 0.000 0.975 42 S CA -0.154 58.163 58.200 0.194 0.000 0.960 42 S CB -0.098 63.182 63.200 0.133 0.000 0.822 42 S HN 0.378 nan 8.310 nan 0.000 0.472 43 A N 1.522 124.455 122.820 0.190 0.000 2.346 43 A HA 0.584 4.905 4.320 0.003 0.000 0.252 43 A C 0.270 178.000 177.584 0.244 0.000 1.089 43 A CA -0.165 51.982 52.037 0.183 0.000 0.797 43 A CB 0.100 19.195 19.000 0.158 0.000 1.047 43 A HN 0.374 nan 8.150 nan 0.000 0.494 44 T N 3.557 118.173 114.554 0.104 0.000 2.833 44 T HA 0.558 4.909 4.350 0.003 0.000 0.297 44 T C -2.637 172.014 174.700 -0.083 0.000 1.015 44 T CA -0.722 61.361 62.100 -0.029 0.000 0.963 44 T CB 1.269 70.122 68.868 -0.025 0.000 0.955 44 T HN 0.626 nan 8.240 nan 0.000 0.449 45 P HA 0.316 nan 4.420 nan 0.000 0.277 45 P C -2.258 174.976 177.300 -0.110 0.000 1.240 45 P CA -1.681 61.326 63.100 -0.155 0.000 0.798 45 P CB 0.856 32.367 31.700 -0.316 0.000 0.979 46 P HA -0.192 nan 4.420 nan 0.000 0.214 46 P C 1.378 178.662 177.300 -0.026 0.000 1.169 46 P CA 1.925 65.015 63.100 -0.016 0.000 0.908 46 P CB -0.071 31.636 31.700 0.012 0.000 0.791 47 K N -1.070 119.324 120.400 -0.011 0.000 2.360 47 K HA -0.039 4.283 4.320 0.003 0.000 0.201 47 K C 1.409 177.994 176.600 -0.024 0.000 1.046 47 K CA 0.910 57.203 56.287 0.010 0.000 0.940 47 K CB -0.519 32.025 32.500 0.074 0.000 0.748 47 K HN 0.175 nan 8.250 nan 0.000 0.465 48 L N -0.563 120.597 121.223 -0.106 0.000 2.857 48 L HA 0.162 4.503 4.340 0.003 0.000 0.249 48 L C 0.927 177.731 176.870 -0.110 0.000 1.172 48 L CA -0.077 54.677 54.840 -0.143 0.000 0.980 48 L CB 0.208 42.083 42.059 -0.306 0.000 1.299 48 L HN 0.098 nan 8.230 nan 0.000 0.535 49 E N 1.120 121.274 120.200 -0.076 0.000 2.209 49 E HA -0.225 4.126 4.350 0.003 0.000 0.196 49 E C 1.285 177.864 176.600 -0.034 0.000 0.993 49 E CA 1.524 57.895 56.400 -0.050 0.000 0.819 49 E CB 0.070 29.751 29.700 -0.032 0.000 0.745 49 E HN 0.574 nan 8.360 nan 0.000 0.477 50 D N 0.424 120.807 120.400 -0.029 0.000 2.317 50 D HA -0.067 4.575 4.640 0.003 0.000 0.211 50 D C 0.451 176.739 176.300 -0.021 0.000 0.966 50 D CA 0.549 54.538 54.000 -0.019 0.000 0.876 50 D CB 0.123 40.916 40.800 -0.011 0.000 0.927 50 D HN -0.090 nan 8.370 nan 0.000 0.519 51 K N 1.195 121.576 120.400 -0.033 0.000 2.156 51 K HA 0.219 4.541 4.320 0.003 0.000 0.271 51 K C -0.060 176.523 176.600 -0.028 0.000 0.995 51 K CA -0.479 55.789 56.287 -0.031 0.000 0.890 51 K CB 2.052 34.525 32.500 -0.046 0.000 1.073 51 K HN -0.010 nan 8.250 nan 0.000 0.454 52 S N 3.418 119.108 115.700 -0.016 0.000 2.560 52 S HA 0.057 4.529 4.470 0.003 0.000 0.284 52 S C -1.228 173.368 174.600 -0.006 0.000 1.327 52 S CA -0.968 57.226 58.200 -0.010 0.000 1.055 52 S CB 0.416 63.613 63.200 -0.005 0.000 0.868 52 S HN 0.358 nan 8.310 nan 0.000 0.506 53 P HA -0.033 nan 4.420 nan 0.000 0.228 53 P C 0.288 177.600 177.300 0.019 0.000 1.151 53 P CA 0.824 63.930 63.100 0.011 0.000 0.770 53 P CB 0.093 31.799 31.700 0.011 0.000 0.786 54 D N -0.579 119.829 120.400 0.014 0.000 2.369 54 D HA 0.026 4.668 4.640 0.003 0.000 0.211 54 D C 0.606 176.921 176.300 0.026 0.000 1.077 54 D CA 0.163 54.174 54.000 0.019 0.000 0.842 54 D CB 0.229 41.034 40.800 0.008 0.000 0.947 54 D HN 0.173 nan 8.370 nan 0.000 0.509 55 S N 0.172 115.883 115.700 0.019 0.000 2.614 55 S HA 0.231 4.702 4.470 0.003 0.000 0.265 55 S C -1.524 173.089 174.600 0.022 0.000 1.303 55 S CA -0.877 57.330 58.200 0.010 0.000 1.000 55 S CB 1.599 64.797 63.200 -0.003 0.000 0.935 55 S HN -0.116 nan 8.310 nan 0.000 0.551 56 P HA -0.045 nan 4.420 nan 0.000 0.222 56 P C 0.738 178.031 177.300 -0.011 0.000 1.147 56 P CA 1.069 64.118 63.100 -0.084 0.000 0.790 56 P CB 0.008 31.644 31.700 -0.107 0.000 0.780 57 E N -1.032 119.179 120.200 0.018 0.000 2.072 57 E HA -0.055 4.296 4.350 0.003 0.000 0.190 57 E C 2.146 178.694 176.600 -0.087 0.000 0.982 57 E CA 1.143 57.543 56.400 -0.001 0.000 0.803 57 E CB -0.541 29.141 29.700 -0.030 0.000 0.755 57 E HN 0.101 nan 8.360 nan 0.000 0.453 58 M N 0.030 119.624 119.600 -0.009 0.000 2.193 58 M HA -0.078 4.403 4.480 0.003 0.000 0.265 58 M C 2.264 178.693 176.300 0.214 0.000 1.071 58 M CA 1.256 56.600 55.300 0.075 0.000 1.140 58 M CB -1.149 31.481 32.600 0.049 0.000 1.369 58 M HN 0.254 nan 8.290 nan 0.000 0.423 59 H N 0.899 120.001 119.070 0.053 0.000 2.325 59 H HA -0.225 4.332 4.556 0.003 0.000 0.293 59 H C 1.506 176.894 175.328 0.099 0.000 1.106 59 H CA 2.250 58.327 56.048 0.048 0.000 1.247 59 H CB -0.429 29.334 29.762 0.002 0.000 1.359 59 H HN 0.295 nan 8.280 nan 0.000 0.488 60 D N -0.625 120.071 120.400 0.493 0.000 2.149 60 D HA -0.129 4.512 4.640 0.003 0.000 0.201 60 D C 2.223 178.743 176.300 0.366 0.000 0.972 60 D CA 0.599 54.870 54.000 0.451 0.000 0.835 60 D CB -0.487 40.541 40.800 0.380 0.000 0.966 60 D HN 0.312 nan 8.370 nan 0.000 0.476 61 F N 2.123 122.117 119.950 0.073 0.000 2.051 61 F HA -0.120 4.410 4.527 0.004 0.000 0.296 61 F C 2.435 178.343 175.800 0.181 0.000 1.122 61 F CA 1.575 59.584 58.000 0.014 0.000 1.201 61 F CB -0.224 38.687 39.000 -0.148 0.000 0.978 61 F HN -0.178 nan 8.300 nan 0.000 0.472 62 R N -1.019 119.611 120.500 0.216 0.000 2.096 62 R HA -0.205 4.136 4.340 0.003 0.000 0.235 62 R C 2.437 178.881 176.300 0.240 0.000 1.127 62 R CA 1.367 57.617 56.100 0.249 0.000 0.968 62 R CB -0.970 29.428 30.300 0.163 0.000 0.861 62 R HN 0.481 nan 8.270 nan 0.000 0.440 63 H N 0.298 119.409 119.070 0.069 0.000 2.387 63 H HA -0.061 4.497 4.556 0.004 0.000 0.299 63 H C 1.980 177.410 175.328 0.170 0.000 1.090 63 H CA 1.667 57.764 56.048 0.082 0.000 1.332 63 H CB -0.044 29.710 29.762 -0.014 0.000 1.386 63 H HN 0.295 nan 8.280 nan 0.000 0.516 64 G N 0.121 108.962 108.800 0.068 0.000 2.505 64 G HA2 -0.287 3.674 3.960 0.003 0.000 0.220 64 G HA3 -0.287 3.674 3.960 0.003 0.000 0.220 64 G C 1.532 176.328 174.900 -0.173 0.000 1.145 64 G CA 0.986 46.001 45.100 -0.141 0.000 0.761 64 G HN 0.398 nan 8.290 nan 0.000 0.571 65 F N -1.605 118.378 119.950 0.055 0.000 2.325 65 F HA 0.137 4.665 4.527 0.001 0.000 0.299 65 F C 2.335 178.261 175.800 0.210 0.000 1.090 65 F CA 0.433 58.473 58.000 0.067 0.000 1.392 65 F CB -0.216 38.825 39.000 0.068 0.000 1.053 65 F HN 0.237 nan 8.300 nan 0.000 0.521 66 W N 1.237 122.744 121.300 0.346 0.000 2.379 66 W HA -0.167 4.498 4.660 0.009 0.000 0.307 66 W C 2.138 178.655 176.519 -0.004 0.000 1.200 66 W CA 1.447 58.930 57.345 0.230 0.000 1.297 66 W CB -0.192 29.232 29.460 -0.059 0.000 1.140 66 W HN -0.137 nan 8.180 nan 0.000 0.507 67 I N 0.263 120.853 120.570 0.035 0.000 2.226 67 I HA -0.271 3.900 4.170 0.003 0.000 0.245 67 I C 2.315 178.358 176.117 -0.123 0.000 1.100 67 I CA 1.289 62.535 61.300 -0.091 0.000 1.374 67 I CB -1.598 36.412 38.000 0.016 0.000 1.057 67 I HN 0.100 nan 8.210 nan 0.000 0.413 68 L N 1.082 122.269 121.223 -0.060 0.000 2.017 68 L HA -0.162 4.179 4.340 0.003 0.000 0.208 68 L C 2.400 179.216 176.870 -0.091 0.000 1.073 68 L CA 1.779 56.582 54.840 -0.061 0.000 0.745 68 L CB -0.510 41.538 42.059 -0.019 0.000 0.894 68 L HN 0.059 nan 8.230 nan 0.000 0.432 69 I N -0.677 119.831 120.570 -0.102 0.000 2.179 69 I HA -0.256 3.916 4.170 0.003 0.000 0.242 69 I C 2.503 178.524 176.117 -0.160 0.000 1.088 69 I CA 1.388 62.604 61.300 -0.140 0.000 1.357 69 I CB -1.119 36.786 38.000 -0.158 0.000 1.051 69 I HN 0.434 nan 8.210 nan 0.000 0.409 70 G N 0.004 108.642 108.800 -0.271 0.000 2.529 70 G HA2 -0.324 3.638 3.960 0.003 0.000 0.219 70 G HA3 -0.324 3.638 3.960 0.003 0.000 0.219 70 G C 1.540 176.328 174.900 -0.187 0.000 1.177 70 G CA 0.831 45.750 45.100 -0.301 0.000 0.773 70 G HN 0.428 nan 8.290 nan 0.000 0.573 71 Q N -0.297 119.412 119.800 -0.153 0.000 2.135 71 Q HA -0.038 4.304 4.340 0.003 0.000 0.204 71 Q C 2.674 178.623 176.000 -0.084 0.000 0.981 71 Q CA 1.058 56.798 55.803 -0.105 0.000 0.856 71 Q CB -0.194 28.496 28.738 -0.080 0.000 0.902 71 Q HN 0.588 nan 8.270 nan 0.000 0.425 72 I N -0.556 119.965 120.570 -0.082 0.000 2.202 72 I HA -0.301 3.871 4.170 0.003 0.000 0.242 72 I C 2.357 178.437 176.117 -0.062 0.000 1.091 72 I CA 1.364 62.622 61.300 -0.071 0.000 1.368 72 I CB -0.397 37.553 38.000 -0.084 0.000 1.058 72 I HN 0.306 nan 8.210 nan 0.000 0.410 73 H N 0.736 119.681 119.070 -0.208 0.000 2.353 73 H HA -0.226 4.330 4.556 -0.001 0.000 0.298 73 H C 2.297 177.382 175.328 -0.406 0.000 1.103 73 H CA 1.336 57.203 56.048 -0.301 0.000 1.293 73 H CB 0.196 29.772 29.762 -0.310 0.000 1.372 73 H HN 0.378 nan 8.280 nan 0.000 0.501 74 A N 0.776 123.506 122.820 -0.150 0.000 1.902 74 A HA -0.126 4.195 4.320 0.003 0.000 0.217 74 A C 2.566 180.117 177.584 -0.057 0.000 1.181 74 A CA 1.476 53.423 52.037 -0.151 0.000 0.623 74 A CB -1.103 17.828 19.000 -0.115 0.000 0.818 74 A HN 0.606 nan 8.150 nan 0.000 0.443 75 A N -0.534 122.259 122.820 -0.044 0.000 1.877 75 A HA -0.036 4.286 4.320 0.003 0.000 0.216 75 A C 2.091 179.681 177.584 0.009 0.000 1.186 75 A CA 1.706 53.734 52.037 -0.015 0.000 0.620 75 A CB -0.705 18.281 19.000 -0.024 0.000 0.822 75 A HN 0.595 nan 8.150 nan 0.000 0.443 76 L N -0.002 121.217 121.223 -0.007 0.000 2.021 76 L HA -0.269 4.072 4.340 0.003 0.000 0.215 76 L C 2.298 179.254 176.870 0.144 0.000 1.074 76 L CA 2.546 57.403 54.840 0.028 0.000 0.760 76 L CB -1.074 40.969 42.059 -0.028 0.000 0.889 76 L HN 0.619 nan 8.230 nan 0.000 0.433 77 H N -1.642 117.468 119.070 0.066 0.000 2.421 77 H HA -0.135 4.419 4.556 -0.005 0.000 0.298 77 H C 2.275 177.614 175.328 0.019 0.000 1.087 77 H CA 1.039 57.116 56.048 0.049 0.000 1.330 77 H CB 0.024 29.817 29.762 0.051 0.000 1.388 77 H HN 0.336 nan 8.280 nan 0.000 0.526 78 L N 0.221 121.525 121.223 0.135 0.000 2.017 78 L HA -0.188 4.153 4.340 0.003 0.000 0.208 78 L C 2.906 179.806 176.870 0.050 0.000 1.073 78 L CA 0.894 55.776 54.840 0.069 0.000 0.745 78 L CB -0.445 41.638 42.059 0.040 0.000 0.894 78 L HN 0.329 nan 8.230 nan 0.000 0.432 79 A N 0.174 123.023 122.820 0.049 0.000 1.898 79 A HA -0.232 4.089 4.320 0.003 0.000 0.216 79 A C 1.953 179.556 177.584 0.031 0.000 1.181 79 A CA 1.965 54.020 52.037 0.031 0.000 0.620 79 A CB -0.900 18.114 19.000 0.022 0.000 0.819 79 A HN 0.519 nan 8.150 nan 0.000 0.442 80 N N -0.342 118.387 118.700 0.049 0.000 2.247 80 N HA -0.160 4.581 4.740 0.003 0.000 0.189 80 N C 0.716 176.234 175.510 0.012 0.000 1.009 80 N CA 1.246 54.316 53.050 0.033 0.000 0.872 80 N CB -0.013 38.501 38.487 0.044 0.000 0.980 80 N HN 0.438 nan 8.380 nan 0.000 0.436 81 E N -0.783 119.426 120.200 0.014 0.000 2.498 81 E HA 0.129 4.480 4.350 0.003 0.000 0.203 81 E C 0.825 177.428 176.600 0.005 0.000 1.013 81 E CA 0.010 56.412 56.400 0.003 0.000 0.927 81 E CB 0.868 30.569 29.700 0.000 0.000 1.012 81 E HN 0.360 nan 8.360 nan 0.000 0.482 82 G N 2.345 111.150 108.800 0.009 0.000 2.142 82 G HA2 -0.289 3.673 3.960 0.003 0.000 0.225 82 G HA3 -0.289 3.673 3.960 0.003 0.000 0.225 82 G C 0.068 174.972 174.900 0.007 0.000 1.015 82 G CA -0.020 45.084 45.100 0.006 0.000 0.716 82 G HN 0.168 nan 8.290 nan 0.000 0.508 83 K N 0.795 121.201 120.400 0.011 0.000 2.403 83 K HA 0.473 4.795 4.320 0.003 0.000 0.235 83 K C 1.615 178.221 176.600 0.009 0.000 1.142 83 K CA -0.446 55.846 56.287 0.010 0.000 1.114 83 K CB 1.238 33.745 32.500 0.012 0.000 1.777 83 K HN 0.120 nan 8.250 nan 0.000 0.424 84 V N 1.138 121.056 119.914 0.007 0.000 2.295 84 V HA -0.263 3.859 4.120 0.003 0.000 0.246 84 V C 2.157 178.253 176.094 0.004 0.000 1.049 84 V CA 1.509 63.812 62.300 0.005 0.000 1.024 84 V CB -0.225 31.600 31.823 0.003 0.000 0.648 84 V HN 0.540 nan 8.190 nan 0.000 0.447 85 K N 0.181 120.583 120.400 0.003 0.000 2.063 85 K HA -0.175 4.146 4.320 0.003 0.000 0.208 85 K C 2.088 178.689 176.600 0.002 0.000 1.048 85 K CA 1.532 57.820 56.287 0.002 0.000 0.928 85 K CB -0.328 32.173 32.500 0.002 0.000 0.713 85 K HN 0.614 nan 8.250 nan 0.000 0.442 86 E N 0.318 120.521 120.200 0.004 0.000 2.072 86 E HA -0.097 4.254 4.350 0.003 0.000 0.190 86 E C 2.051 178.654 176.600 0.004 0.000 0.982 86 E CA 0.835 57.238 56.400 0.004 0.000 0.803 86 E CB -0.086 29.618 29.700 0.007 0.000 0.755 86 E HN 0.255 nan 8.360 nan 0.000 0.453 87 A N 1.570 124.394 122.820 0.006 0.000 1.908 87 A HA -0.267 4.054 4.320 0.003 0.000 0.218 87 A C 2.062 179.645 177.584 -0.001 0.000 1.181 87 A CA 1.490 53.529 52.037 0.004 0.000 0.627 87 A CB -0.485 18.519 19.000 0.008 0.000 0.818 87 A HN 0.191 nan 8.150 nan 0.000 0.445 88 Q N -0.824 118.976 119.800 -0.001 0.000 2.167 88 Q HA -0.037 4.305 4.340 0.003 0.000 0.202 88 Q C 2.354 178.352 176.000 -0.003 0.000 0.970 88 Q CA 1.120 56.922 55.803 -0.002 0.000 0.855 88 Q CB -0.326 28.411 28.738 -0.001 0.000 0.911 88 Q HN 0.708 nan 8.270 nan 0.000 0.438 89 A N 1.078 123.897 122.820 -0.002 0.000 1.872 89 A HA -0.019 4.303 4.320 0.003 0.000 0.214 89 A C 2.304 179.885 177.584 -0.005 0.000 1.187 89 A CA 1.311 53.346 52.037 -0.002 0.000 0.614 89 A CB -0.695 18.304 19.000 -0.001 0.000 0.826 89 A HN 0.367 nan 8.150 nan 0.000 0.442 90 A N -0.045 122.771 122.820 -0.007 0.000 1.972 90 A HA 0.149 4.471 4.320 0.003 0.000 0.219 90 A C 2.442 180.017 177.584 -0.015 0.000 1.169 90 A CA 2.021 54.051 52.037 -0.012 0.000 0.635 90 A CB -0.889 18.102 19.000 -0.015 0.000 0.810 90 A HN 1.013 nan 8.150 nan 0.000 0.446 91 A N -0.628 122.184 122.820 -0.013 0.000 1.930 91 A HA -0.133 4.188 4.320 0.003 0.000 0.217 91 A C 1.990 179.569 177.584 -0.008 0.000 1.175 91 A CA 1.590 53.619 52.037 -0.013 0.000 0.627 91 A CB -0.411 18.582 19.000 -0.011 0.000 0.815 91 A HN 0.463 nan 8.150 nan 0.000 0.443 92 E N -0.370 119.827 120.200 -0.005 0.000 2.021 92 E HA -0.275 4.076 4.350 0.003 0.000 0.200 92 E C 2.118 178.715 176.600 -0.004 0.000 1.015 92 E CA 1.884 58.283 56.400 -0.002 0.000 0.824 92 E CB -0.391 29.308 29.700 -0.001 0.000 0.762 92 E HN 0.777 nan 8.360 nan 0.000 0.454 93 Q N 0.396 120.192 119.800 -0.007 0.000 2.364 93 Q HA -0.043 4.298 4.340 0.003 0.000 0.207 93 Q C 2.262 178.254 176.000 -0.014 0.000 0.970 93 Q CA 0.300 56.098 55.803 -0.008 0.000 0.888 93 Q CB -0.120 28.613 28.738 -0.008 0.000 0.951 93 Q HN 0.225 nan 8.270 nan 0.000 0.469 94 L N 0.196 121.409 121.223 -0.017 0.000 2.191 94 L HA -0.200 4.142 4.340 0.003 0.000 0.212 94 L C 1.547 178.403 176.870 -0.025 0.000 1.103 94 L CA 1.285 56.110 54.840 -0.025 0.000 0.769 94 L CB -0.037 42.006 42.059 -0.026 0.000 0.908 94 L HN 0.103 nan 8.230 nan 0.000 0.438 95 K N -0.782 119.610 120.400 -0.013 0.000 2.286 95 K HA -0.166 4.156 4.320 0.003 0.000 0.203 95 K C 1.743 178.331 176.600 -0.020 0.000 1.045 95 K CA 1.781 58.063 56.287 -0.007 0.000 0.935 95 K CB -0.337 32.168 32.500 0.009 0.000 0.737 95 K HN 0.441 nan 8.250 nan 0.000 0.460 96 T N 0.403 114.944 114.554 -0.021 0.000 2.833 96 T HA -0.116 4.235 4.350 0.003 0.000 0.269 96 T C 1.858 176.531 174.700 -0.045 0.000 1.054 96 T CA 1.671 63.757 62.100 -0.024 0.000 1.135 96 T CB -0.255 68.604 68.868 -0.015 0.000 0.869 96 T HN 0.276 nan 8.240 nan 0.000 0.466 97 T N 1.453 115.972 114.554 -0.059 0.000 2.809 97 T HA -0.071 4.280 4.350 0.003 0.000 0.260 97 T C 2.398 176.997 174.700 -0.167 0.000 1.039 97 T CA 0.999 63.046 62.100 -0.089 0.000 1.141 97 T CB -0.707 68.114 68.868 -0.078 0.000 0.869 97 T HN 0.480 nan 8.240 nan 0.000 0.437 98 C N 2.183 121.375 119.300 -0.179 0.000 2.328 98 C HA -0.203 4.259 4.460 0.003 0.000 0.276 98 C C 2.599 177.288 174.990 -0.501 0.000 1.173 98 C CA 1.057 59.872 59.018 -0.338 0.000 1.774 98 C CB -1.653 26.007 27.740 -0.133 0.000 2.009 98 C HN 0.651 nan 8.230 nan 0.000 0.436 99 N N 1.301 119.890 118.700 -0.186 0.000 2.037 99 N HA -0.192 4.549 4.740 0.003 0.000 0.196 99 N C 1.923 177.383 175.510 -0.084 0.000 1.034 99 N CA 1.480 54.500 53.050 -0.050 0.000 0.861 99 N CB -0.352 38.141 38.487 0.011 0.000 1.039 99 N HN 0.592 nan 8.380 nan 0.000 0.427 100 A N 0.571 123.334 122.820 -0.094 0.000 1.903 100 A HA -0.284 4.037 4.320 0.003 0.000 0.219 100 A C 2.561 180.088 177.584 -0.094 0.000 1.191 100 A CA 1.767 53.760 52.037 -0.074 0.000 0.638 100 A CB -1.343 17.626 19.000 -0.052 0.000 0.823 100 A HN 0.617 nan 8.150 nan 0.000 0.451 101 C N -1.246 117.974 119.300 -0.134 0.000 2.486 101 C HA -0.000 4.461 4.460 0.003 0.000 0.279 101 C C 2.540 177.549 174.990 0.032 0.000 1.302 101 C CA 1.080 60.070 59.018 -0.047 0.000 1.720 101 C CB -1.591 26.089 27.740 -0.100 0.000 2.030 101 C HN 0.754 nan 8.230 nan 0.000 0.490 102 H N -0.294 118.802 119.070 0.043 0.000 2.352 102 H HA -0.200 4.357 4.556 0.002 0.000 0.299 102 H C 2.339 177.662 175.328 -0.008 0.000 1.097 102 H CA 1.898 57.978 56.048 0.052 0.000 1.311 102 H CB -0.193 29.594 29.762 0.042 0.000 1.377 102 H HN 0.547 nan 8.280 nan 0.000 0.504 103 Q N 0.512 120.352 119.800 0.066 0.000 2.248 103 Q HA -0.173 4.168 4.340 0.003 0.000 0.208 103 Q C 1.631 177.559 176.000 -0.120 0.000 0.984 103 Q CA 1.594 57.385 55.803 -0.020 0.000 0.875 103 Q CB 0.211 28.924 28.738 -0.043 0.000 0.910 103 Q HN 0.432 nan 8.270 nan 0.000 0.433 104 K N -2.056 118.179 120.400 -0.275 0.000 2.287 104 K HA 0.042 4.364 4.320 0.003 0.000 0.199 104 K C 0.526 176.795 176.600 -0.553 0.000 1.061 104 K CA 0.592 56.494 56.287 -0.642 0.000 0.976 104 K CB 0.599 32.321 32.500 -1.296 0.000 0.898 104 K HN 0.191 nan 8.250 nan 0.000 0.492 105 Y N -0.474 119.894 120.300 0.112 0.000 2.610 105 Y HA 0.280 4.832 4.550 0.002 0.000 0.254 105 Y C 0.653 176.619 175.900 0.110 0.000 1.110 105 Y CA -0.863 57.298 58.100 0.103 0.000 1.238 105 Y CB 0.930 39.479 38.460 0.148 0.000 1.322 105 Y HN -0.156 nan 8.280 nan 0.000 0.547 106 R N 0.000 120.635 120.500 0.226 0.000 2.786 106 R HA 0.000 4.342 4.340 0.003 0.000 0.208 106 R CA 0.000 56.200 56.100 0.166 0.000 0.921 106 R CB 0.000 30.392 30.300 0.153 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535