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 3m4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWCLIG 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 0.883 121.295 120.400 0.020 0.000 2.398 2 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 2 D C 1.265 177.587 176.300 0.037 0.000 1.227 2 D CA -0.539 53.475 54.000 0.024 0.000 0.980 2 D CB 0.397 41.210 40.800 0.022 0.000 1.106 2 D HN 0.372 nan 8.370 nan 0.000 0.493 3 L N -0.499 120.755 121.223 0.052 0.000 2.012 3 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 3 L C 2.216 179.146 176.870 0.100 0.000 1.073 3 L CA 1.726 56.620 54.840 0.090 0.000 0.748 3 L CB -0.342 41.796 42.059 0.131 0.000 0.891 3 L HN 0.512 nan 8.230 nan 0.000 0.431 4 E N -0.353 119.893 120.200 0.077 0.000 2.085 4 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 4 E C 1.694 178.331 176.600 0.061 0.000 0.994 4 E CA 1.494 57.934 56.400 0.067 0.000 0.801 4 E CB -0.016 29.711 29.700 0.045 0.000 0.743 4 E HN 0.546 nan 8.360 nan 0.000 0.453 5 D N 0.280 120.709 120.400 0.050 0.000 2.149 5 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 5 D C 1.630 177.960 176.300 0.050 0.000 0.972 5 D CA 0.579 54.604 54.000 0.042 0.000 0.835 5 D CB -0.305 40.513 40.800 0.031 0.000 0.966 5 D HN 0.083 nan 8.370 nan 0.000 0.476 6 N N 0.404 119.137 118.700 0.055 0.000 2.166 6 N HA -0.097 4.642 4.740 -0.000 0.000 0.186 6 N C 1.782 177.348 175.510 0.093 0.000 1.019 6 N CA 0.692 53.779 53.050 0.061 0.000 0.856 6 N CB -0.138 38.374 38.487 0.042 0.000 0.993 6 N HN 0.185 nan 8.380 nan 0.000 0.426 7 M N 0.652 120.323 119.600 0.118 0.000 2.132 7 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 7 M C 2.044 178.406 176.300 0.103 0.000 1.065 7 M CA 1.066 56.453 55.300 0.144 0.000 1.122 7 M CB -1.035 31.659 32.600 0.158 0.000 1.365 7 M HN 0.063 nan 8.290 nan 0.000 0.411 8 E N 0.304 120.548 120.200 0.075 0.000 2.118 8 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 8 E C 1.749 178.381 176.600 0.052 0.000 0.992 8 E CA 2.089 58.522 56.400 0.056 0.000 0.804 8 E CB -0.174 29.551 29.700 0.042 0.000 0.741 8 E HN 0.417 nan 8.360 nan 0.000 0.458 9 T N 0.939 115.525 114.554 0.053 0.000 2.708 9 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 9 T C 1.534 176.264 174.700 0.050 0.000 1.037 9 T CA 1.076 63.203 62.100 0.044 0.000 1.146 9 T CB -0.230 68.662 68.868 0.039 0.000 0.865 9 T HN 0.057 nan 8.240 nan 0.000 0.435 10 L N 1.798 123.063 121.223 0.070 0.000 1.989 10 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 10 L C 2.325 179.234 176.870 0.064 0.000 1.071 10 L CA 1.661 56.546 54.840 0.075 0.000 0.749 10 L CB -1.543 40.584 42.059 0.113 0.000 0.890 10 L HN 0.247 nan 8.230 nan 0.000 0.431 11 N N -0.487 118.257 118.700 0.072 0.000 2.084 11 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 11 N C 1.495 177.031 175.510 0.043 0.000 1.030 11 N CA 1.420 54.508 53.050 0.063 0.000 0.849 11 N CB -0.011 38.517 38.487 0.068 0.000 1.012 11 N HN 0.256 nan 8.380 nan 0.000 0.423 12 D N -0.341 120.082 120.400 0.038 0.000 2.117 12 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 12 D C 1.368 177.681 176.300 0.022 0.000 0.987 12 D CA 1.048 55.065 54.000 0.027 0.000 0.829 12 D CB -0.538 40.277 40.800 0.024 0.000 0.961 12 D HN 0.405 nan 8.370 nan 0.000 0.460 13 N N -0.189 118.525 118.700 0.023 0.000 2.331 13 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 13 N C 1.555 177.074 175.510 0.014 0.000 1.019 13 N CA 0.035 53.094 53.050 0.016 0.000 0.881 13 N CB 0.022 38.518 38.487 0.014 0.000 0.972 13 N HN -0.010 nan 8.380 nan 0.000 0.435 14 L N 1.593 122.827 121.223 0.020 0.000 2.046 14 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 14 L C 1.649 178.527 176.870 0.013 0.000 1.077 14 L CA 1.730 56.579 54.840 0.016 0.000 0.747 14 L CB -0.280 41.792 42.059 0.022 0.000 0.896 14 L HN 0.066 nan 8.230 nan 0.000 0.432 15 K N -1.524 118.886 120.400 0.016 0.000 2.057 15 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 15 K C 1.955 178.560 176.600 0.009 0.000 1.050 15 K CA 1.368 57.662 56.287 0.013 0.000 0.935 15 K CB -0.333 32.176 32.500 0.015 0.000 0.715 15 K HN 0.199 nan 8.250 nan 0.000 0.439 16 V N 2.098 122.017 119.914 0.008 0.000 2.287 16 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 16 V C 2.221 178.316 176.094 0.002 0.000 1.053 16 V CA 1.708 64.011 62.300 0.004 0.000 1.027 16 V CB -0.428 31.397 31.823 0.004 0.000 0.646 16 V HN 0.267 nan 8.190 nan 0.000 0.447 17 I N -0.163 120.408 120.570 0.001 0.000 2.208 17 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 17 I C 2.534 178.651 176.117 -0.001 0.000 1.097 17 I CA 1.707 63.007 61.300 -0.001 0.000 1.363 17 I CB -0.469 37.530 38.000 -0.002 0.000 1.051 17 I HN 0.399 nan 8.210 nan 0.000 0.413 18 E N 1.150 121.351 120.200 0.002 0.000 2.085 18 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 18 E C 1.994 178.595 176.600 0.001 0.000 0.994 18 E CA 1.551 57.953 56.400 0.002 0.000 0.801 18 E CB -0.120 29.583 29.700 0.004 0.000 0.743 18 E HN 0.591 nan 8.360 nan 0.000 0.453 19 K N 0.535 120.936 120.400 0.002 0.000 2.426 19 K HA 0.269 4.589 4.320 -0.000 0.000 0.193 19 K C 0.595 177.195 176.600 -0.001 0.000 1.028 19 K CA 0.247 56.535 56.287 0.001 0.000 1.047 19 K CB 0.415 32.916 32.500 0.002 0.000 0.821 19 K HN -0.057 nan 8.250 nan 0.000 0.513 20 A N 2.729 125.548 122.820 -0.002 0.000 2.483 20 A HA 0.054 4.374 4.320 -0.000 0.000 0.238 20 A C 0.057 177.639 177.584 -0.004 0.000 1.070 20 A CA 0.150 52.185 52.037 -0.003 0.000 0.770 20 A CB 0.164 19.161 19.000 -0.005 0.000 1.008 20 A HN 0.569 nan 8.150 nan 0.000 0.497 21 D N -0.701 119.696 120.400 -0.005 0.000 2.513 21 D HA 0.137 4.777 4.640 -0.000 0.000 0.222 21 D C -0.330 175.966 176.300 -0.007 0.000 1.210 21 D CA 0.015 54.012 54.000 -0.005 0.000 0.825 21 D CB -0.625 40.173 40.800 -0.004 0.000 1.037 21 D HN 0.648 nan 8.370 nan 0.000 0.506 22 N N -1.840 116.856 118.700 -0.008 0.000 2.591 22 N HA 0.523 5.263 4.740 -0.000 0.000 0.263 22 N C 0.483 175.986 175.510 -0.013 0.000 1.308 22 N CA -0.562 52.482 53.050 -0.010 0.000 0.837 22 N CB 1.495 39.975 38.487 -0.010 0.000 1.548 22 N HN -0.157 nan 8.380 nan 0.000 0.493 23 A N 0.956 123.766 122.820 -0.016 0.000 1.902 23 A HA 0.035 4.354 4.320 -0.000 0.000 0.217 23 A C 2.199 179.769 177.584 -0.023 0.000 1.181 23 A CA 2.013 54.038 52.037 -0.020 0.000 0.623 23 A CB -1.513 17.472 19.000 -0.024 0.000 0.818 23 A HN 0.901 nan 8.150 nan 0.000 0.443 24 A N -0.855 121.953 122.820 -0.021 0.000 1.917 24 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 24 A C 2.207 179.779 177.584 -0.019 0.000 1.182 24 A CA 1.982 54.006 52.037 -0.021 0.000 0.633 24 A CB -0.638 18.351 19.000 -0.018 0.000 0.819 24 A HN 0.667 nan 8.150 nan 0.000 0.448 25 Q N -0.535 119.256 119.800 -0.015 0.000 2.079 25 Q HA -0.114 4.225 4.340 -0.000 0.000 0.200 25 Q C 2.022 178.013 176.000 -0.014 0.000 0.974 25 Q CA 1.786 57.581 55.803 -0.013 0.000 0.840 25 Q CB -0.158 28.575 28.738 -0.009 0.000 0.898 25 Q HN 0.462 nan 8.270 nan 0.000 0.430 26 V N 1.106 121.011 119.914 -0.016 0.000 2.307 26 V HA -0.250 3.869 4.120 -0.000 0.000 0.245 26 V C 2.356 178.436 176.094 -0.023 0.000 1.045 26 V CA 2.021 64.311 62.300 -0.017 0.000 1.024 26 V CB -0.612 31.202 31.823 -0.016 0.000 0.651 26 V HN 0.365 nan 8.190 nan 0.000 0.449 27 K N 0.234 120.617 120.400 -0.029 0.000 2.032 27 K HA -0.306 4.014 4.320 -0.000 0.000 0.209 27 K C 1.961 178.539 176.600 -0.036 0.000 1.048 27 K CA 2.397 58.660 56.287 -0.038 0.000 0.927 27 K CB -0.346 32.129 32.500 -0.042 0.000 0.712 27 K HN 0.540 nan 8.250 nan 0.000 0.441 28 D N -0.247 120.137 120.400 -0.028 0.000 2.097 28 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 28 D C 1.708 177.996 176.300 -0.020 0.000 0.989 28 D CA 1.698 55.683 54.000 -0.023 0.000 0.827 28 D CB -0.082 40.707 40.800 -0.017 0.000 0.966 28 D HN 0.337 nan 8.370 nan 0.000 0.456 29 A N 0.008 122.818 122.820 -0.017 0.000 1.902 29 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 29 A C 2.436 180.011 177.584 -0.015 0.000 1.181 29 A CA 1.148 53.179 52.037 -0.011 0.000 0.623 29 A CB -0.872 18.124 19.000 -0.007 0.000 0.818 29 A HN 0.380 nan 8.150 nan 0.000 0.443 30 L N -0.792 120.416 121.223 -0.025 0.000 2.093 30 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 30 L C 2.763 179.605 176.870 -0.048 0.000 1.085 30 L CA 1.631 56.450 54.840 -0.034 0.000 0.755 30 L CB -0.753 41.280 42.059 -0.044 0.000 0.904 30 L HN 0.349 nan 8.230 nan 0.000 0.435 31 T N -0.421 114.102 114.554 -0.052 0.000 2.746 31 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 31 T C 1.899 176.578 174.700 -0.035 0.000 1.039 31 T CA 1.296 63.361 62.100 -0.057 0.000 1.142 31 T CB -0.074 68.763 68.868 -0.052 0.000 0.866 31 T HN 0.285 nan 8.240 nan 0.000 0.444 32 K N 0.592 120.980 120.400 -0.020 0.000 2.097 32 K HA 0.072 4.391 4.320 -0.000 0.000 0.205 32 K C 2.377 178.978 176.600 0.003 0.000 1.050 32 K CA 1.115 57.398 56.287 -0.006 0.000 0.938 32 K CB -0.210 32.290 32.500 -0.001 0.000 0.718 32 K HN 0.338 nan 8.250 nan 0.000 0.442 33 M N 0.309 119.910 119.600 0.002 0.000 2.117 33 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 33 M C 2.453 178.764 176.300 0.019 0.000 1.065 33 M CA 1.559 56.869 55.300 0.017 0.000 1.114 33 M CB -0.367 32.242 32.600 0.014 0.000 1.361 33 M HN 0.215 nan 8.290 nan 0.000 0.408 34 A N 0.488 123.305 122.820 -0.006 0.000 1.908 34 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 34 A C 2.360 179.949 177.584 0.008 0.000 1.181 34 A CA 2.070 54.103 52.037 -0.006 0.000 0.627 34 A CB -0.961 18.001 19.000 -0.064 0.000 0.818 34 A HN 0.510 nan 8.150 nan 0.000 0.445 35 A N -0.275 122.546 122.820 0.001 0.000 1.898 35 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 35 A C 2.515 180.108 177.584 0.015 0.000 1.181 35 A CA 2.050 54.092 52.037 0.008 0.000 0.620 35 A CB -1.017 17.985 19.000 0.004 0.000 0.819 35 A HN 1.063 nan 8.150 nan 0.000 0.442 36 A N -0.145 122.687 122.820 0.019 0.000 1.902 36 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 36 A C 2.489 180.076 177.584 0.004 0.000 1.181 36 A CA 2.082 54.132 52.037 0.021 0.000 0.623 36 A CB -0.966 18.058 19.000 0.040 0.000 0.818 36 A HN 1.035 nan 8.150 nan 0.000 0.443 37 A N -0.243 122.597 122.820 0.032 0.000 1.930 37 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 37 A C 2.475 180.038 177.584 -0.034 0.000 1.175 37 A CA 1.864 53.923 52.037 0.038 0.000 0.627 37 A CB -0.926 18.170 19.000 0.160 0.000 0.815 37 A HN 1.024 nan 8.150 nan 0.000 0.443 38 A N -0.126 122.707 122.820 0.021 0.000 1.933 38 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 38 A C 1.884 179.523 177.584 0.092 0.000 1.175 38 A CA 2.145 54.214 52.037 0.054 0.000 0.628 38 A CB -0.564 18.458 19.000 0.037 0.000 0.814 38 A HN 0.496 nan 8.150 nan 0.000 0.444 39 D N -0.254 120.162 120.400 0.027 0.000 2.097 39 D HA 0.021 4.661 4.640 -0.000 0.000 0.197 39 D C 2.055 178.328 176.300 -0.046 0.000 0.984 39 D CA 1.499 55.512 54.000 0.022 0.000 0.826 39 D CB -0.250 40.554 40.800 0.007 0.000 0.973 39 D HN 0.305 nan 8.370 nan 0.000 0.460 40 A N -0.354 122.343 122.820 -0.206 0.000 2.015 40 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 40 A C 2.071 179.265 177.584 -0.649 0.000 1.163 40 A CA 1.277 53.041 52.037 -0.454 0.000 0.646 40 A CB -1.399 17.174 19.000 -0.712 0.000 0.806 40 A HN 0.568 nan 8.150 nan 0.000 0.448 41 W N 2.072 122.959 121.300 -0.687 0.000 2.321 41 W HA -0.281 4.378 4.660 -0.000 0.000 0.306 41 W C 2.081 178.571 176.519 -0.048 0.000 1.217 41 W CA 2.453 59.594 57.345 -0.339 0.000 1.257 41 W CB -0.259 29.164 29.460 -0.061 0.000 1.145 41 W HN 0.401 nan 8.180 nan 0.000 0.509 42 S N -0.460 115.101 115.700 -0.231 0.000 2.577 42 S HA 0.534 5.004 4.470 -0.000 0.000 0.219 42 S C 0.667 175.167 174.600 -0.167 0.000 0.962 42 S CA -0.091 57.871 58.200 -0.398 0.000 0.921 42 S CB -0.640 62.395 63.200 -0.275 0.000 0.789 42 S HN 0.337 nan 8.310 nan 0.000 0.497 43 A N 1.443 124.238 122.820 -0.041 0.000 2.304 43 A HA 0.613 4.933 4.320 -0.000 0.000 0.271 43 A C 0.196 177.793 177.584 0.022 0.000 1.091 43 A CA -0.329 51.721 52.037 0.021 0.000 0.812 43 A CB 0.268 19.311 19.000 0.071 0.000 1.056 43 A HN 0.317 nan 8.150 nan 0.000 0.489 44 T N 4.079 118.582 114.554 -0.085 0.000 2.772 44 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 44 T C -2.502 172.059 174.700 -0.232 0.000 0.994 44 T CA -0.748 61.218 62.100 -0.224 0.000 0.951 44 T CB 1.116 69.874 68.868 -0.182 0.000 0.933 44 T HN 0.606 nan 8.240 nan 0.000 0.447 45 P HA 0.294 nan 4.420 nan 0.000 0.277 45 P C -2.239 174.964 177.300 -0.162 0.000 1.240 45 P CA -1.731 61.226 63.100 -0.239 0.000 0.798 45 P CB 0.776 32.270 31.700 -0.343 0.000 0.979 46 P HA -0.183 nan 4.420 nan 0.000 0.218 46 P C 1.234 178.502 177.300 -0.053 0.000 1.154 46 P CA 2.094 65.164 63.100 -0.049 0.000 0.872 46 P CB -0.085 31.605 31.700 -0.016 0.000 0.790 47 K N -1.147 119.230 120.400 -0.039 0.000 2.439 47 K HA 0.022 4.341 4.320 -0.000 0.000 0.197 47 K C 1.138 177.712 176.600 -0.043 0.000 1.041 47 K CA 0.681 56.961 56.287 -0.012 0.000 0.970 47 K CB -0.205 32.325 32.500 0.050 0.000 0.773 47 K HN 0.229 nan 8.250 nan 0.000 0.479 48 L N -0.164 120.981 121.223 -0.130 0.000 3.066 48 L HA 0.162 4.502 4.340 -0.000 0.000 0.265 48 L C 1.122 177.895 176.870 -0.160 0.000 1.232 48 L CA -0.122 54.614 54.840 -0.173 0.000 1.031 48 L CB 0.302 42.163 42.059 -0.330 0.000 1.379 48 L HN 0.064 nan 8.230 nan 0.000 0.563 49 E N 0.714 120.843 120.200 -0.117 0.000 2.110 49 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 49 E C 0.678 177.229 176.600 -0.082 0.000 0.988 49 E CA 1.167 57.508 56.400 -0.098 0.000 0.804 49 E CB 0.252 29.909 29.700 -0.070 0.000 0.745 49 E HN 0.454 nan 8.360 nan 0.000 0.458 50 D N 0.154 120.513 120.400 -0.068 0.000 2.339 50 D HA 0.011 4.650 4.640 -0.000 0.000 0.217 50 D C -0.023 176.240 176.300 -0.062 0.000 1.050 50 D CA 0.429 54.396 54.000 -0.056 0.000 0.856 50 D CB 0.303 41.080 40.800 -0.039 0.000 0.922 50 D HN -0.082 nan 8.370 nan 0.000 0.518 51 K N 0.559 120.910 120.400 -0.083 0.000 2.144 51 K HA 0.250 4.569 4.320 -0.000 0.000 0.270 51 K C 0.248 176.786 176.600 -0.103 0.000 1.005 51 K CA -0.422 55.812 56.287 -0.089 0.000 0.932 51 K CB 1.616 34.051 32.500 -0.108 0.000 1.021 51 K HN -0.162 nan 8.250 nan 0.000 0.462 52 S N 1.857 117.500 115.700 -0.095 0.000 2.564 52 S HA 0.128 4.598 4.470 -0.000 0.000 0.278 52 S C -1.547 172.966 174.600 -0.146 0.000 1.333 52 S CA -1.257 56.883 58.200 -0.102 0.000 1.048 52 S CB 0.461 63.613 63.200 -0.080 0.000 0.900 52 S HN 0.236 nan 8.310 nan 0.000 0.505 53 P HA -0.122 nan 4.420 nan 0.000 0.217 53 P C 0.572 177.713 177.300 -0.265 0.000 1.148 53 P CA 1.137 64.128 63.100 -0.181 0.000 0.828 53 P CB -0.032 31.587 31.700 -0.135 0.000 0.783 54 D N -1.292 118.972 120.400 -0.226 0.000 2.325 54 D HA -0.014 4.626 4.640 -0.000 0.000 0.225 54 D C 0.087 176.194 176.300 -0.322 0.000 1.096 54 D CA -0.044 53.783 54.000 -0.288 0.000 0.844 54 D CB -0.727 40.039 40.800 -0.056 0.000 0.925 54 D HN 0.113 nan 8.370 nan 0.000 0.513 55 S N -0.074 115.458 115.700 -0.279 0.000 2.585 55 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 55 S C -1.583 172.950 174.600 -0.111 0.000 1.339 55 S CA -0.885 57.230 58.200 -0.143 0.000 1.028 55 S CB 1.603 64.738 63.200 -0.108 0.000 0.906 55 S HN -0.204 nan 8.310 nan 0.000 0.528 56 P HA -0.145 nan 4.420 nan 0.000 0.216 56 P C 1.018 178.398 177.300 0.133 0.000 1.154 56 P CA 1.504 64.704 63.100 0.166 0.000 0.865 56 P CB -0.017 31.755 31.700 0.121 0.000 0.789 57 E N -1.450 118.788 120.200 0.063 0.000 2.047 57 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 57 E C 1.979 178.514 176.600 -0.109 0.000 0.987 57 E CA 1.224 57.644 56.400 0.032 0.000 0.799 57 E CB -0.819 28.878 29.700 -0.006 0.000 0.752 57 E HN 0.138 nan 8.360 nan 0.000 0.449 58 M N -0.074 119.437 119.600 -0.148 0.000 2.229 58 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 58 M C 1.838 178.126 176.300 -0.021 0.000 1.063 58 M CA 1.610 56.822 55.300 -0.147 0.000 1.114 58 M CB -1.052 31.412 32.600 -0.228 0.000 1.387 58 M HN 0.277 nan 8.290 nan 0.000 0.420 59 H N -0.630 118.464 119.070 0.040 0.000 2.319 59 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 59 H C 1.906 177.322 175.328 0.145 0.000 1.092 59 H CA 1.621 57.714 56.048 0.075 0.000 1.302 59 H CB -0.026 29.763 29.762 0.046 0.000 1.373 59 H HN 0.342 nan 8.280 nan 0.000 0.497 60 D N -0.111 120.458 120.400 0.283 0.000 2.117 60 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 60 D C 1.936 178.426 176.300 0.316 0.000 0.982 60 D CA 0.687 54.872 54.000 0.309 0.000 0.828 60 D CB -0.232 40.779 40.800 0.353 0.000 0.967 60 D HN 0.215 nan 8.370 nan 0.000 0.464 61 F N 1.300 121.256 119.950 0.010 0.000 2.069 61 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 61 F C 2.372 178.267 175.800 0.159 0.000 1.113 61 F CA 1.597 59.570 58.000 -0.045 0.000 1.214 61 F CB -0.176 38.664 39.000 -0.267 0.000 0.978 61 F HN -0.148 nan 8.300 nan 0.000 0.474 62 R N -1.300 119.363 120.500 0.272 0.000 2.096 62 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 62 R C 2.217 178.783 176.300 0.444 0.000 1.127 62 R CA 1.637 57.930 56.100 0.322 0.000 0.968 62 R CB -0.894 29.519 30.300 0.188 0.000 0.861 62 R HN 0.430 nan 8.270 nan 0.000 0.440 63 H N 0.055 119.284 119.070 0.264 0.000 2.387 63 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 63 H C 1.991 177.437 175.328 0.196 0.000 1.090 63 H CA 1.800 58.000 56.048 0.253 0.000 1.332 63 H CB -0.510 29.361 29.762 0.182 0.000 1.386 63 H HN 0.251 nan 8.280 nan 0.000 0.516 64 G N -0.660 108.114 108.800 -0.043 0.000 2.469 64 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.219 64 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.219 64 G C 1.494 176.205 174.900 -0.316 0.000 1.150 64 G CA 1.021 45.960 45.100 -0.269 0.000 0.763 64 G HN 0.467 nan 8.290 nan 0.000 0.561 65 F N -1.117 118.817 119.950 -0.026 0.000 2.163 65 F HA 0.088 4.614 4.527 -0.000 0.000 0.297 65 F C 2.490 178.347 175.800 0.095 0.000 1.094 65 F CA 0.699 58.728 58.000 0.048 0.000 1.290 65 F CB -0.209 38.881 39.000 0.151 0.000 1.017 65 F HN 0.171 nan 8.300 nan 0.000 0.483 66 W N 0.289 121.646 121.300 0.094 0.000 2.338 66 W HA -0.301 4.359 4.660 -0.000 0.000 0.304 66 W C 2.617 179.053 176.519 -0.137 0.000 1.212 66 W CA 1.639 58.952 57.345 -0.054 0.000 1.264 66 W CB -0.701 28.753 29.460 -0.010 0.000 1.142 66 W HN 0.161 nan 8.180 nan 0.000 0.512 67 C N 0.665 119.873 119.300 -0.153 0.000 2.413 67 C HA -0.266 4.194 4.460 -0.000 0.000 0.277 67 C C 2.821 177.700 174.990 -0.185 0.000 1.228 67 C CA 1.534 60.405 59.018 -0.245 0.000 1.731 67 C CB -1.451 26.099 27.740 -0.318 0.000 2.042 67 C HN 0.402 nan 8.230 nan 0.000 0.468 68 L N 0.761 121.905 121.223 -0.131 0.000 2.046 68 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 68 L C 2.273 179.102 176.870 -0.068 0.000 1.077 68 L CA 1.962 56.755 54.840 -0.079 0.000 0.747 68 L CB -0.615 41.428 42.059 -0.027 0.000 0.896 68 L HN 0.408 nan 8.230 nan 0.000 0.432 69 I N -0.804 119.710 120.570 -0.093 0.000 2.226 69 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 69 I C 2.440 178.443 176.117 -0.189 0.000 1.100 69 I CA 1.346 62.572 61.300 -0.124 0.000 1.374 69 I CB -0.992 36.871 38.000 -0.229 0.000 1.057 69 I HN 0.405 nan 8.210 nan 0.000 0.413 70 G N -0.136 108.430 108.800 -0.391 0.000 2.418 70 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 70 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 70 G C 1.576 176.384 174.900 -0.155 0.000 1.158 70 G CA 0.452 45.323 45.100 -0.383 0.000 0.771 70 G HN 0.402 nan 8.290 nan 0.000 0.545 71 Q N -0.315 119.416 119.800 -0.115 0.000 2.119 71 Q HA 0.066 4.406 4.340 -0.000 0.000 0.201 71 Q C 2.587 178.575 176.000 -0.019 0.000 0.972 71 Q CA 0.734 56.502 55.803 -0.060 0.000 0.847 71 Q CB -0.148 28.554 28.738 -0.061 0.000 0.903 71 Q HN 0.519 nan 8.270 nan 0.000 0.433 72 I N -0.022 120.545 120.570 -0.004 0.000 2.226 72 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 72 I C 1.916 178.035 176.117 0.004 0.000 1.100 72 I CA 1.240 62.542 61.300 0.002 0.000 1.374 72 I CB -0.212 37.789 38.000 0.003 0.000 1.057 72 I HN 0.232 nan 8.210 nan 0.000 0.413 73 H N 0.510 119.524 119.070 -0.093 0.000 2.319 73 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 73 H C 2.296 177.605 175.328 -0.030 0.000 1.092 73 H CA 1.724 57.729 56.048 -0.073 0.000 1.302 73 H CB -0.337 29.353 29.762 -0.121 0.000 1.373 73 H HN 0.341 nan 8.280 nan 0.000 0.497 74 A N 0.601 123.467 122.820 0.076 0.000 1.908 74 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 74 A C 2.544 180.156 177.584 0.046 0.000 1.181 74 A CA 1.803 53.858 52.037 0.031 0.000 0.627 74 A CB -1.102 17.888 19.000 -0.016 0.000 0.818 74 A HN 0.487 nan 8.150 nan 0.000 0.445 75 A N -0.893 121.940 122.820 0.021 0.000 1.898 75 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 75 A C 2.036 179.626 177.584 0.009 0.000 1.181 75 A CA 1.605 53.649 52.037 0.011 0.000 0.620 75 A CB -0.516 18.480 19.000 -0.006 0.000 0.819 75 A HN 0.416 nan 8.150 nan 0.000 0.442 76 L N -0.448 120.770 121.223 -0.008 0.000 2.046 76 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 76 L C 2.370 179.235 176.870 -0.009 0.000 1.077 76 L CA 2.171 56.988 54.840 -0.039 0.000 0.747 76 L CB -1.226 40.766 42.059 -0.112 0.000 0.896 76 L HN 0.626 nan 8.230 nan 0.000 0.432 77 H N -0.709 118.333 119.070 -0.046 0.000 2.353 77 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 77 H C 2.272 177.584 175.328 -0.026 0.000 1.090 77 H CA 1.933 57.963 56.048 -0.030 0.000 1.327 77 H CB 0.224 29.976 29.762 -0.016 0.000 1.383 77 H HN 0.286 nan 8.280 nan 0.000 0.508 78 L N 0.075 121.363 121.223 0.107 0.000 2.046 78 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 78 L C 3.115 179.980 176.870 -0.010 0.000 1.077 78 L CA 1.065 55.936 54.840 0.051 0.000 0.747 78 L CB -0.530 41.556 42.059 0.045 0.000 0.896 78 L HN 0.236 nan 8.230 nan 0.000 0.432 79 A N 0.270 123.078 122.820 -0.021 0.000 1.933 79 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 79 A C 1.995 179.544 177.584 -0.058 0.000 1.175 79 A CA 2.193 54.209 52.037 -0.035 0.000 0.628 79 A CB -0.871 18.107 19.000 -0.035 0.000 0.814 79 A HN 0.532 nan 8.150 nan 0.000 0.444 80 N N -0.467 118.178 118.700 -0.091 0.000 2.381 80 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 80 N C 1.126 176.563 175.510 -0.121 0.000 1.025 80 N CA 0.979 53.957 53.050 -0.120 0.000 0.888 80 N CB -0.066 38.317 38.487 -0.173 0.000 0.965 80 N HN 0.617 nan 8.380 nan 0.000 0.438 81 E N -0.379 119.753 120.200 -0.114 0.000 2.465 81 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 81 E C 0.827 177.401 176.600 -0.044 0.000 1.053 81 E CA -0.069 56.284 56.400 -0.078 0.000 0.869 81 E CB 0.368 30.033 29.700 -0.059 0.000 0.977 81 E HN 0.375 nan 8.360 nan 0.000 0.483 82 G N 2.396 111.171 108.800 -0.042 0.000 2.155 82 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 82 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 82 G C 0.172 175.060 174.900 -0.019 0.000 0.983 82 G CA 0.163 45.246 45.100 -0.028 0.000 0.676 82 G HN 0.196 nan 8.290 nan 0.000 0.528 83 K N 0.905 121.296 120.400 -0.016 0.000 2.142 83 K HA 0.442 4.762 4.320 -0.000 0.000 0.250 83 K C 1.727 178.323 176.600 -0.006 0.000 1.148 83 K CA -0.309 55.974 56.287 -0.007 0.000 1.040 83 K CB 0.904 33.405 32.500 0.002 0.000 1.569 83 K HN 0.134 nan 8.250 nan 0.000 0.361 84 V N 2.150 122.059 119.914 -0.008 0.000 2.261 84 V HA -0.301 3.818 4.120 -0.000 0.000 0.246 84 V C 2.108 178.199 176.094 -0.005 0.000 1.047 84 V CA 1.652 63.947 62.300 -0.008 0.000 1.015 84 V CB -0.261 31.557 31.823 -0.008 0.000 0.642 84 V HN 0.640 nan 8.190 nan 0.000 0.446 85 K N -0.266 120.132 120.400 -0.004 0.000 2.057 85 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 85 K C 2.172 178.771 176.600 -0.002 0.000 1.049 85 K CA 1.677 57.963 56.287 -0.003 0.000 0.931 85 K CB -0.221 32.278 32.500 -0.002 0.000 0.714 85 K HN 0.578 nan 8.250 nan 0.000 0.440 86 E N 0.506 120.706 120.200 -0.000 0.000 2.077 86 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 86 E C 2.051 178.652 176.600 0.002 0.000 0.989 86 E CA 1.007 57.408 56.400 0.002 0.000 0.800 86 E CB -0.092 29.612 29.700 0.006 0.000 0.746 86 E HN 0.307 nan 8.360 nan 0.000 0.452 87 A N 1.222 124.043 122.820 0.001 0.000 1.933 87 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 87 A C 2.039 179.621 177.584 -0.004 0.000 1.175 87 A CA 1.317 53.354 52.037 -0.001 0.000 0.628 87 A CB -0.374 18.623 19.000 -0.005 0.000 0.814 87 A HN 0.176 nan 8.150 nan 0.000 0.444 88 Q N -0.710 119.087 119.800 -0.004 0.000 2.079 88 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 88 Q C 2.428 178.425 176.000 -0.004 0.000 0.974 88 Q CA 1.303 57.103 55.803 -0.004 0.000 0.840 88 Q CB -0.364 28.372 28.738 -0.004 0.000 0.898 88 Q HN 0.687 nan 8.270 nan 0.000 0.430 89 A N 1.045 123.862 122.820 -0.004 0.000 1.933 89 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 89 A C 2.276 179.856 177.584 -0.007 0.000 1.175 89 A CA 1.550 53.584 52.037 -0.005 0.000 0.628 89 A CB -0.719 18.278 19.000 -0.004 0.000 0.814 89 A HN 0.396 nan 8.150 nan 0.000 0.444 90 A N -0.172 122.644 122.820 -0.006 0.000 1.933 90 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 90 A C 2.476 180.053 177.584 -0.012 0.000 1.175 90 A CA 1.958 53.990 52.037 -0.009 0.000 0.628 90 A CB -0.914 18.082 19.000 -0.006 0.000 0.814 90 A HN 1.006 nan 8.150 nan 0.000 0.444 91 A N -0.105 122.710 122.820 -0.009 0.000 1.898 91 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 91 A C 1.954 179.532 177.584 -0.010 0.000 1.181 91 A CA 2.074 54.105 52.037 -0.009 0.000 0.620 91 A CB -0.495 18.501 19.000 -0.006 0.000 0.819 91 A HN 0.559 nan 8.150 nan 0.000 0.442 92 E N -0.206 119.989 120.200 -0.008 0.000 2.118 92 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 92 E C 1.993 178.585 176.600 -0.013 0.000 0.992 92 E CA 1.625 58.021 56.400 -0.008 0.000 0.804 92 E CB -0.235 29.462 29.700 -0.006 0.000 0.741 92 E HN 0.493 nan 8.360 nan 0.000 0.458 93 Q N -0.077 119.714 119.800 -0.016 0.000 2.291 93 Q HA -0.030 4.309 4.340 -0.000 0.000 0.205 93 Q C 2.275 178.257 176.000 -0.030 0.000 0.970 93 Q CA 0.702 56.493 55.803 -0.021 0.000 0.876 93 Q CB -0.199 28.527 28.738 -0.020 0.000 0.935 93 Q HN 0.432 nan 8.270 nan 0.000 0.455 94 L N 0.327 121.532 121.223 -0.031 0.000 2.129 94 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 94 L C 2.205 179.042 176.870 -0.054 0.000 1.087 94 L CA 1.257 56.072 54.840 -0.042 0.000 0.757 94 L CB -0.424 41.617 42.059 -0.031 0.000 0.896 94 L HN 0.179 nan 8.230 nan 0.000 0.434 95 K N -0.484 119.891 120.400 -0.041 0.000 2.152 95 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 95 K C 2.049 178.610 176.600 -0.064 0.000 1.048 95 K CA 1.806 58.066 56.287 -0.046 0.000 0.933 95 K CB -0.374 32.113 32.500 -0.021 0.000 0.721 95 K HN 0.325 nan 8.250 nan 0.000 0.447 96 T N 0.685 115.207 114.554 -0.054 0.000 2.720 96 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 96 T C 1.926 176.575 174.700 -0.084 0.000 1.037 96 T CA 1.945 64.012 62.100 -0.055 0.000 1.144 96 T CB -0.376 68.468 68.868 -0.040 0.000 0.864 96 T HN 0.303 nan 8.240 nan 0.000 0.444 97 T N 1.341 115.835 114.554 -0.100 0.000 2.812 97 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 97 T C 2.387 176.959 174.700 -0.213 0.000 1.042 97 T CA 1.176 63.194 62.100 -0.136 0.000 1.140 97 T CB -0.716 68.074 68.868 -0.130 0.000 0.870 97 T HN 0.477 nan 8.240 nan 0.000 0.445 98 C N 2.022 121.183 119.300 -0.232 0.000 2.393 98 C HA -0.130 4.329 4.460 -0.000 0.000 0.276 98 C C 2.645 177.283 174.990 -0.587 0.000 1.215 98 C CA 0.759 59.532 59.018 -0.409 0.000 1.743 98 C CB -1.583 25.997 27.740 -0.266 0.000 2.044 98 C HN 0.649 nan 8.230 nan 0.000 0.464 99 N N 1.208 119.735 118.700 -0.287 0.000 2.120 99 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 99 N C 1.911 177.355 175.510 -0.110 0.000 1.024 99 N CA 1.230 54.192 53.050 -0.148 0.000 0.852 99 N CB -0.257 38.200 38.487 -0.050 0.000 1.003 99 N HN 0.554 nan 8.380 nan 0.000 0.424 100 A N 0.566 123.316 122.820 -0.117 0.000 1.902 100 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 100 A C 2.520 180.057 177.584 -0.078 0.000 1.181 100 A CA 1.267 53.256 52.037 -0.079 0.000 0.623 100 A CB -1.199 17.764 19.000 -0.063 0.000 0.818 100 A HN 0.564 nan 8.150 nan 0.000 0.443 101 C N -0.768 118.468 119.300 -0.107 0.000 2.446 101 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 101 C C 2.540 177.600 174.990 0.117 0.000 1.275 101 C CA 1.308 60.325 59.018 -0.000 0.000 1.727 101 C CB -1.646 26.037 27.740 -0.095 0.000 2.010 101 C HN 0.741 nan 8.230 nan 0.000 0.486 102 H N -0.516 118.568 119.070 0.023 0.000 2.352 102 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 102 H C 2.412 177.734 175.328 -0.009 0.000 1.097 102 H CA 1.594 57.665 56.048 0.039 0.000 1.311 102 H CB -0.044 29.736 29.762 0.030 0.000 1.377 102 H HN 0.513 nan 8.280 nan 0.000 0.504 103 Q N 0.957 120.804 119.800 0.077 0.000 2.135 103 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 103 Q C 1.913 177.855 176.000 -0.097 0.000 0.981 103 Q CA 1.335 57.134 55.803 -0.008 0.000 0.856 103 Q CB -0.032 28.688 28.738 -0.029 0.000 0.902 103 Q HN 0.567 nan 8.270 nan 0.000 0.425 104 K N -1.156 119.103 120.400 -0.235 0.000 2.128 104 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 104 K C 1.268 177.556 176.600 -0.520 0.000 1.050 104 K CA 0.851 56.795 56.287 -0.572 0.000 0.966 104 K CB 0.302 32.100 32.500 -1.169 0.000 0.759 104 K HN 0.232 nan 8.250 nan 0.000 0.454 105 Y N -0.408 119.970 120.300 0.131 0.000 2.499 105 Y HA 0.232 4.782 4.550 -0.000 0.000 0.253 105 Y C 0.965 176.936 175.900 0.117 0.000 1.105 105 Y CA -0.856 57.320 58.100 0.127 0.000 1.240 105 Y CB 0.711 39.300 38.460 0.215 0.000 1.289 105 Y HN -0.131 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.635 120.500 0.225 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.174 56.100 0.123 0.000 0.921 106 R CB 0.000 30.303 30.300 0.004 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535