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 3iq5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N -0.024 120.393 120.400 0.028 0.000 2.358 2 D HA 0.405 5.045 4.640 -0.001 0.000 0.244 2 D C 1.365 177.697 176.300 0.053 0.000 1.163 2 D CA -0.242 53.780 54.000 0.037 0.000 0.945 2 D CB 0.605 41.427 40.800 0.036 0.000 1.152 2 D HN 0.421 nan 8.370 nan 0.000 0.451 3 L N 1.093 122.361 121.223 0.074 0.000 1.989 3 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 3 L C 1.977 178.916 176.870 0.114 0.000 1.071 3 L CA 1.612 56.522 54.840 0.117 0.000 0.749 3 L CB -0.318 41.842 42.059 0.167 0.000 0.890 3 L HN 0.573 nan 8.230 nan 0.000 0.431 4 E N -0.028 120.226 120.200 0.090 0.000 2.130 4 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 4 E C 1.817 178.456 176.600 0.064 0.000 0.998 4 E CA 1.536 57.980 56.400 0.074 0.000 0.806 4 E CB -0.153 29.578 29.700 0.052 0.000 0.738 4 E HN 0.516 nan 8.360 nan 0.000 0.459 5 D N 0.088 120.521 120.400 0.055 0.000 2.097 5 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 5 D C 1.542 177.873 176.300 0.051 0.000 0.984 5 D CA 0.802 54.829 54.000 0.045 0.000 0.826 5 D CB -0.240 40.582 40.800 0.036 0.000 0.973 5 D HN 0.176 nan 8.370 nan 0.000 0.460 6 N N 0.644 119.381 118.700 0.060 0.000 2.142 6 N HA -0.090 4.650 4.740 -0.001 0.000 0.186 6 N C 1.945 177.508 175.510 0.089 0.000 1.023 6 N CA 0.689 53.777 53.050 0.064 0.000 0.852 6 N CB -0.210 38.310 38.487 0.055 0.000 0.998 6 N HN 0.171 nan 8.380 nan 0.000 0.424 7 M N 1.371 121.041 119.600 0.115 0.000 2.108 7 M HA -0.085 4.394 4.480 -0.001 0.000 0.261 7 M C 1.765 178.119 176.300 0.091 0.000 1.066 7 M CA 1.251 56.631 55.300 0.133 0.000 1.107 7 M CB -0.913 31.776 32.600 0.148 0.000 1.356 7 M HN 0.114 nan 8.290 nan 0.000 0.406 8 E N -0.403 119.837 120.200 0.067 0.000 2.106 8 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 8 E C 2.010 178.636 176.600 0.044 0.000 0.984 8 E CA 1.550 57.979 56.400 0.048 0.000 0.806 8 E CB -0.479 29.243 29.700 0.038 0.000 0.750 8 E HN 0.498 nan 8.360 nan 0.000 0.458 9 T N 2.087 116.669 114.554 0.046 0.000 2.708 9 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 9 T C 1.894 176.617 174.700 0.039 0.000 1.037 9 T CA 0.671 62.794 62.100 0.038 0.000 1.146 9 T CB -0.174 68.717 68.868 0.037 0.000 0.865 9 T HN -0.011 nan 8.240 nan 0.000 0.435 10 L N 1.818 123.072 121.223 0.052 0.000 2.012 10 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 10 L C 2.279 179.173 176.870 0.040 0.000 1.073 10 L CA 1.484 56.353 54.840 0.048 0.000 0.748 10 L CB -1.501 40.600 42.059 0.071 0.000 0.891 10 L HN 0.365 nan 8.230 nan 0.000 0.431 11 N N -0.703 118.027 118.700 0.050 0.000 2.025 11 N HA -0.217 4.523 4.740 -0.001 0.000 0.194 11 N C 1.375 176.901 175.510 0.028 0.000 1.044 11 N CA 1.507 54.582 53.050 0.042 0.000 0.851 11 N CB 0.134 38.648 38.487 0.046 0.000 1.036 11 N HN 0.333 nan 8.380 nan 0.000 0.422 12 D N 0.630 121.046 120.400 0.026 0.000 2.103 12 D HA -0.162 4.478 4.640 -0.001 0.000 0.190 12 D C 1.461 177.770 176.300 0.015 0.000 0.997 12 D CA 1.179 55.191 54.000 0.019 0.000 0.833 12 D CB -0.834 39.978 40.800 0.019 0.000 0.961 12 D HN 0.413 nan 8.370 nan 0.000 0.447 13 N N 0.103 118.813 118.700 0.016 0.000 2.289 13 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 13 N C 1.792 177.306 175.510 0.008 0.000 1.016 13 N CA 0.064 53.121 53.050 0.012 0.000 0.872 13 N CB -0.014 38.481 38.487 0.013 0.000 0.973 13 N HN 0.034 nan 8.380 nan 0.000 0.433 14 L N 2.270 123.498 121.223 0.009 0.000 2.046 14 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 14 L C 1.965 178.836 176.870 0.003 0.000 1.077 14 L CA 1.736 56.578 54.840 0.004 0.000 0.747 14 L CB -0.367 41.696 42.059 0.006 0.000 0.896 14 L HN -0.026 nan 8.230 nan 0.000 0.432 15 K N -0.740 119.664 120.400 0.006 0.000 2.097 15 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 15 K C 2.126 178.727 176.600 0.003 0.000 1.049 15 K CA 1.479 57.769 56.287 0.005 0.000 0.933 15 K CB -1.130 31.375 32.500 0.007 0.000 0.717 15 K HN 0.284 nan 8.250 nan 0.000 0.442 16 V N 2.204 122.120 119.914 0.004 0.000 2.287 16 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 16 V C 2.456 178.550 176.094 -0.001 0.000 1.053 16 V CA 1.582 63.883 62.300 0.002 0.000 1.027 16 V CB -0.526 31.299 31.823 0.003 0.000 0.646 16 V HN 0.165 nan 8.190 nan 0.000 0.447 17 I N 0.210 120.779 120.570 -0.001 0.000 2.118 17 I HA -0.304 3.866 4.170 -0.001 0.000 0.241 17 I C 2.601 178.714 176.117 -0.006 0.000 1.070 17 I CA 1.973 63.270 61.300 -0.005 0.000 1.327 17 I CB -0.543 37.454 38.000 -0.006 0.000 1.034 17 I HN 0.420 nan 8.210 nan 0.000 0.405 18 E N 0.630 120.827 120.200 -0.005 0.000 2.209 18 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 18 E C 1.925 178.522 176.600 -0.005 0.000 0.993 18 E CA 1.140 57.537 56.400 -0.006 0.000 0.819 18 E CB -0.084 29.614 29.700 -0.004 0.000 0.745 18 E HN 0.540 nan 8.360 nan 0.000 0.477 19 K N 0.194 120.592 120.400 -0.004 0.000 2.365 19 K HA 0.215 4.535 4.320 -0.001 0.000 0.195 19 K C 0.706 177.304 176.600 -0.004 0.000 1.079 19 K CA 0.163 56.448 56.287 -0.004 0.000 0.979 19 K CB 0.545 33.044 32.500 -0.002 0.000 0.929 19 K HN -0.018 nan 8.250 nan 0.000 0.523 20 A N 2.884 125.701 122.820 -0.005 0.000 2.613 20 A HA -0.093 4.227 4.320 -0.001 0.000 0.230 20 A C 0.444 178.024 177.584 -0.007 0.000 1.051 20 A CA 0.958 52.992 52.037 -0.005 0.000 0.754 20 A CB 0.047 19.043 19.000 -0.006 0.000 0.979 20 A HN 0.472 nan 8.150 nan 0.000 0.510 21 D N -0.349 120.047 120.400 -0.007 0.000 2.503 21 D HA 0.097 4.736 4.640 -0.001 0.000 0.218 21 D C -0.308 175.986 176.300 -0.009 0.000 1.183 21 D CA 0.128 54.123 54.000 -0.008 0.000 0.827 21 D CB -0.518 40.278 40.800 -0.007 0.000 1.034 21 D HN 0.661 nan 8.370 nan 0.000 0.510 22 N N -1.195 117.499 118.700 -0.010 0.000 2.242 22 N HA 0.501 5.241 4.740 -0.001 0.000 0.292 22 N C 0.596 176.098 175.510 -0.013 0.000 1.125 22 N CA -0.566 52.477 53.050 -0.011 0.000 0.783 22 N CB 1.980 40.461 38.487 -0.010 0.000 1.558 22 N HN -0.170 nan 8.380 nan 0.000 0.472 23 A N 1.509 124.319 122.820 -0.017 0.000 1.940 23 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 23 A C 2.186 179.760 177.584 -0.017 0.000 1.176 23 A CA 1.929 53.954 52.037 -0.021 0.000 0.631 23 A CB -1.423 17.561 19.000 -0.027 0.000 0.814 23 A HN 0.902 nan 8.150 nan 0.000 0.446 24 A N -0.866 121.946 122.820 -0.014 0.000 1.892 24 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 24 A C 2.182 179.761 177.584 -0.008 0.000 1.188 24 A CA 1.963 53.993 52.037 -0.011 0.000 0.631 24 A CB -0.629 18.365 19.000 -0.009 0.000 0.822 24 A HN 0.640 nan 8.150 nan 0.000 0.447 25 Q N -0.734 119.062 119.800 -0.007 0.000 2.224 25 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 25 Q C 1.901 177.898 176.000 -0.004 0.000 0.970 25 Q CA 1.311 57.111 55.803 -0.005 0.000 0.865 25 Q CB -0.082 28.653 28.738 -0.004 0.000 0.922 25 Q HN 0.480 nan 8.270 nan 0.000 0.445 26 V N 0.527 120.437 119.914 -0.007 0.000 2.407 26 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 26 V C 2.030 178.121 176.094 -0.005 0.000 1.041 26 V CA 1.547 63.843 62.300 -0.007 0.000 1.040 26 V CB -0.321 31.495 31.823 -0.012 0.000 0.671 26 V HN 0.267 nan 8.190 nan 0.000 0.455 27 K N -0.085 120.310 120.400 -0.008 0.000 2.063 27 K HA -0.251 4.068 4.320 -0.001 0.000 0.208 27 K C 2.084 178.684 176.600 0.001 0.000 1.048 27 K CA 1.866 58.150 56.287 -0.005 0.000 0.928 27 K CB -0.351 32.142 32.500 -0.011 0.000 0.713 27 K HN 0.513 nan 8.250 nan 0.000 0.442 28 D N 0.353 120.753 120.400 0.000 0.000 2.097 28 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 28 D C 1.760 178.064 176.300 0.008 0.000 0.989 28 D CA 1.375 55.377 54.000 0.004 0.000 0.827 28 D CB 0.160 40.961 40.800 0.002 0.000 0.966 28 D HN 0.176 nan 8.370 nan 0.000 0.456 29 A N 1.032 123.856 122.820 0.006 0.000 1.873 29 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 29 A C 2.639 180.230 177.584 0.012 0.000 1.186 29 A CA 0.869 52.912 52.037 0.009 0.000 0.616 29 A CB -0.834 18.169 19.000 0.005 0.000 0.823 29 A HN 0.325 nan 8.150 nan 0.000 0.442 30 L N 0.061 121.291 121.223 0.012 0.000 2.012 30 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 30 L C 3.109 180.000 176.870 0.034 0.000 1.073 30 L CA 2.024 56.876 54.840 0.019 0.000 0.748 30 L CB -1.184 40.887 42.059 0.019 0.000 0.891 30 L HN 0.688 nan 8.230 nan 0.000 0.431 31 T N -2.159 112.413 114.554 0.031 0.000 2.665 31 T HA -0.323 4.026 4.350 -0.001 0.000 0.268 31 T C 1.872 176.595 174.700 0.040 0.000 1.035 31 T CA 1.707 63.829 62.100 0.037 0.000 1.151 31 T CB -0.333 68.547 68.868 0.020 0.000 0.862 31 T HN 0.211 nan 8.240 nan 0.000 0.438 32 K N 0.376 120.793 120.400 0.028 0.000 2.097 32 K HA 0.050 4.369 4.320 -0.001 0.000 0.206 32 K C 2.529 179.146 176.600 0.028 0.000 1.049 32 K CA 1.237 57.539 56.287 0.026 0.000 0.933 32 K CB -0.270 32.242 32.500 0.020 0.000 0.717 32 K HN 0.421 nan 8.250 nan 0.000 0.442 33 M N -0.228 119.387 119.600 0.025 0.000 2.132 33 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 33 M C 2.308 178.618 176.300 0.016 0.000 1.065 33 M CA 1.466 56.778 55.300 0.018 0.000 1.122 33 M CB -0.217 32.388 32.600 0.007 0.000 1.365 33 M HN 0.248 nan 8.290 nan 0.000 0.411 34 A N 0.593 123.433 122.820 0.033 0.000 1.908 34 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 34 A C 2.352 179.968 177.584 0.052 0.000 1.181 34 A CA 2.108 54.173 52.037 0.047 0.000 0.627 34 A CB -0.958 18.150 19.000 0.179 0.000 0.818 34 A HN 0.514 nan 8.150 nan 0.000 0.445 35 A N -0.260 122.594 122.820 0.056 0.000 1.877 35 A HA 0.164 4.483 4.320 -0.001 0.000 0.216 35 A C 2.527 180.132 177.584 0.035 0.000 1.186 35 A CA 2.159 54.227 52.037 0.052 0.000 0.620 35 A CB -1.052 17.974 19.000 0.043 0.000 0.822 35 A HN 1.098 nan 8.150 nan 0.000 0.443 36 A N -0.233 122.603 122.820 0.026 0.000 1.902 36 A HA 0.184 4.504 4.320 -0.001 0.000 0.217 36 A C 2.487 180.069 177.584 -0.005 0.000 1.181 36 A CA 2.035 54.083 52.037 0.019 0.000 0.623 36 A CB -0.956 18.064 19.000 0.032 0.000 0.818 36 A HN 1.038 nan 8.150 nan 0.000 0.443 37 A N -0.133 122.684 122.820 -0.005 0.000 1.898 37 A HA 0.193 4.512 4.320 -0.001 0.000 0.216 37 A C 2.490 180.010 177.584 -0.106 0.000 1.181 37 A CA 1.941 53.956 52.037 -0.036 0.000 0.620 37 A CB -0.973 18.008 19.000 -0.030 0.000 0.819 37 A HN 1.036 nan 8.150 nan 0.000 0.442 38 A N -0.066 122.755 122.820 0.002 0.000 1.902 38 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 38 A C 1.880 179.543 177.584 0.130 0.000 1.181 38 A CA 2.221 54.357 52.037 0.166 0.000 0.623 38 A CB -0.598 18.506 19.000 0.174 0.000 0.818 38 A HN 0.521 nan 8.150 nan 0.000 0.443 39 D N -0.403 120.010 120.400 0.021 0.000 2.149 39 D HA 0.061 4.700 4.640 -0.001 0.000 0.201 39 D C 1.938 178.186 176.300 -0.087 0.000 0.972 39 D CA 1.369 55.363 54.000 -0.010 0.000 0.835 39 D CB -0.201 40.597 40.800 -0.004 0.000 0.966 39 D HN 0.309 nan 8.370 nan 0.000 0.476 40 A N -0.221 122.455 122.820 -0.239 0.000 2.066 40 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 40 A C 1.982 179.110 177.584 -0.760 0.000 1.157 40 A CA 0.738 52.507 52.037 -0.448 0.000 0.670 40 A CB -1.217 17.473 19.000 -0.517 0.000 0.804 40 A HN 0.469 nan 8.150 nan 0.000 0.453 41 W N 2.132 122.846 121.300 -0.977 0.000 2.290 41 W HA -0.302 4.358 4.660 0.001 0.000 0.311 41 W C 2.360 178.765 176.519 -0.189 0.000 1.238 41 W CA 2.292 59.266 57.345 -0.617 0.000 1.255 41 W CB -0.769 28.544 29.460 -0.245 0.000 1.145 41 W HN 0.494 nan 8.180 nan 0.000 0.506 42 S N -0.587 115.142 115.700 0.049 0.000 2.548 42 S HA 0.440 4.910 4.470 -0.001 0.000 0.215 42 S C 0.939 175.586 174.600 0.077 0.000 0.976 42 S CA 0.159 58.373 58.200 0.024 0.000 0.908 42 S CB -0.568 62.595 63.200 -0.062 0.000 0.781 42 S HN 0.263 nan 8.310 nan 0.000 0.519 43 A N 1.731 124.614 122.820 0.105 0.000 2.445 43 A HA 0.507 4.826 4.320 -0.001 0.000 0.242 43 A C 0.291 177.971 177.584 0.160 0.000 1.075 43 A CA -0.059 52.057 52.037 0.132 0.000 0.777 43 A CB -0.040 19.047 19.000 0.146 0.000 1.013 43 A HN 0.358 nan 8.150 nan 0.000 0.493 44 T N 4.844 119.423 114.554 0.041 0.000 2.743 44 T HA 0.521 4.870 4.350 -0.001 0.000 0.292 44 T C -2.397 172.231 174.700 -0.120 0.000 0.972 44 T CA -0.751 61.300 62.100 -0.081 0.000 0.967 44 T CB 1.024 69.854 68.868 -0.064 0.000 0.926 44 T HN 0.629 nan 8.240 nan 0.000 0.459 45 P HA 0.242 nan 4.420 nan 0.000 0.275 45 P C -2.320 174.903 177.300 -0.128 0.000 1.228 45 P CA -1.590 61.383 63.100 -0.212 0.000 0.786 45 P CB 1.090 32.504 31.700 -0.477 0.000 0.927 46 P HA -0.231 nan 4.420 nan 0.000 0.214 46 P C 1.546 178.832 177.300 -0.024 0.000 1.172 46 P CA 2.075 65.166 63.100 -0.016 0.000 0.925 46 P CB -0.077 31.631 31.700 0.014 0.000 0.793 47 K N -0.483 119.915 120.400 -0.004 0.000 2.360 47 K HA -0.092 4.228 4.320 -0.001 0.000 0.201 47 K C 1.344 177.935 176.600 -0.015 0.000 1.046 47 K CA 1.326 57.623 56.287 0.016 0.000 0.940 47 K CB -0.819 31.727 32.500 0.078 0.000 0.748 47 K HN 0.156 nan 8.250 nan 0.000 0.465 48 L N -0.406 120.760 121.223 -0.095 0.000 2.906 48 L HA 0.210 4.549 4.340 -0.001 0.000 0.255 48 L C 1.069 177.870 176.870 -0.114 0.000 1.166 48 L CA -0.146 54.613 54.840 -0.135 0.000 0.977 48 L CB 0.125 42.003 42.059 -0.302 0.000 1.313 48 L HN 0.111 nan 8.230 nan 0.000 0.549 49 E N 1.218 121.367 120.200 -0.085 0.000 2.219 49 E HA -0.236 4.113 4.350 -0.001 0.000 0.198 49 E C 0.972 177.547 176.600 -0.042 0.000 0.998 49 E CA 1.504 57.867 56.400 -0.061 0.000 0.818 49 E CB -0.008 29.669 29.700 -0.039 0.000 0.741 49 E HN 0.568 nan 8.360 nan 0.000 0.477 50 D N 0.245 120.625 120.400 -0.034 0.000 2.325 50 D HA 0.018 4.657 4.640 -0.001 0.000 0.225 50 D C 0.139 176.426 176.300 -0.021 0.000 1.096 50 D CA 0.087 54.075 54.000 -0.021 0.000 0.844 50 D CB 0.256 41.049 40.800 -0.011 0.000 0.925 50 D HN -0.132 nan 8.370 nan 0.000 0.513 51 K N 0.253 120.633 120.400 -0.034 0.000 2.139 51 K HA 0.308 4.628 4.320 -0.001 0.000 0.243 51 K C -0.293 176.292 176.600 -0.026 0.000 0.983 51 K CA -0.780 55.490 56.287 -0.028 0.000 0.890 51 K CB 1.684 34.159 32.500 -0.041 0.000 1.090 51 K HN -0.059 nan 8.250 nan 0.000 0.445 52 S N 2.327 118.018 115.700 -0.015 0.000 2.549 52 S HA 0.101 4.571 4.470 -0.001 0.000 0.283 52 S C -1.386 173.209 174.600 -0.009 0.000 1.320 52 S CA -1.098 57.096 58.200 -0.010 0.000 1.058 52 S CB 0.325 63.522 63.200 -0.005 0.000 0.882 52 S HN 0.426 nan 8.310 nan 0.000 0.498 53 P HA -0.082 nan 4.420 nan 0.000 0.221 53 P C -0.029 177.283 177.300 0.020 0.000 1.145 53 P CA 1.143 64.243 63.100 -0.000 0.000 0.795 53 P CB 0.026 31.724 31.700 -0.003 0.000 0.775 54 D N -0.384 120.025 120.400 0.015 0.000 2.463 54 D HA 0.056 4.695 4.640 -0.001 0.000 0.224 54 D C 0.704 177.018 176.300 0.023 0.000 1.174 54 D CA 0.117 54.131 54.000 0.023 0.000 0.829 54 D CB 0.306 41.108 40.800 0.002 0.000 0.993 54 D HN 0.248 nan 8.370 nan 0.000 0.497 55 S N 0.417 116.133 115.700 0.027 0.000 2.600 55 S HA 0.211 4.680 4.470 -0.001 0.000 0.265 55 S C -1.689 172.950 174.600 0.065 0.000 1.325 55 S CA -0.879 57.338 58.200 0.028 0.000 1.002 55 S CB 1.778 64.987 63.200 0.015 0.000 0.921 55 S HN -0.232 nan 8.310 nan 0.000 0.554 56 P HA -0.074 nan 4.420 nan 0.000 0.216 56 P C 1.017 178.404 177.300 0.146 0.000 1.150 56 P CA 1.185 64.346 63.100 0.102 0.000 0.837 56 P CB 0.020 31.762 31.700 0.071 0.000 0.786 57 E N -1.268 118.991 120.200 0.099 0.000 2.031 57 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 57 E C 2.003 178.590 176.600 -0.022 0.000 0.994 57 E CA 1.311 57.751 56.400 0.066 0.000 0.800 57 E CB -0.860 28.851 29.700 0.019 0.000 0.752 57 E HN 0.130 nan 8.360 nan 0.000 0.447 58 M N -0.146 119.455 119.600 0.002 0.000 2.175 58 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 58 M C 2.229 178.650 176.300 0.201 0.000 1.063 58 M CA 1.516 56.849 55.300 0.056 0.000 1.119 58 M CB -0.984 31.637 32.600 0.036 0.000 1.377 58 M HN 0.242 nan 8.290 nan 0.000 0.415 59 H N 0.231 119.364 119.070 0.104 0.000 2.352 59 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 59 H C 1.704 177.140 175.328 0.181 0.000 1.097 59 H CA 2.514 58.637 56.048 0.125 0.000 1.311 59 H CB -0.241 29.560 29.762 0.064 0.000 1.377 59 H HN 0.386 nan 8.280 nan 0.000 0.504 60 D N -1.082 119.390 120.400 0.119 0.000 2.178 60 D HA -0.160 4.479 4.640 -0.001 0.000 0.202 60 D C 1.996 178.417 176.300 0.202 0.000 0.974 60 D CA 0.811 54.889 54.000 0.130 0.000 0.841 60 D CB -0.404 40.541 40.800 0.243 0.000 0.953 60 D HN 0.372 nan 8.370 nan 0.000 0.478 61 F N 1.262 121.201 119.950 -0.018 0.000 2.051 61 F HA -0.004 4.522 4.527 -0.001 0.000 0.296 61 F C 2.313 178.205 175.800 0.153 0.000 1.122 61 F CA 1.485 59.456 58.000 -0.048 0.000 1.201 61 F CB -0.198 38.675 39.000 -0.211 0.000 0.978 61 F HN -0.166 nan 8.300 nan 0.000 0.472 62 R N -0.975 119.726 120.500 0.336 0.000 2.096 62 R HA -0.216 4.124 4.340 -0.001 0.000 0.235 62 R C 2.453 178.923 176.300 0.284 0.000 1.127 62 R CA 1.395 57.761 56.100 0.443 0.000 0.968 62 R CB -0.977 29.597 30.300 0.457 0.000 0.861 62 R HN 0.476 nan 8.270 nan 0.000 0.440 63 H N 0.149 119.233 119.070 0.024 0.000 2.387 63 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 63 H C 1.887 177.229 175.328 0.022 0.000 1.099 63 H CA 1.767 57.811 56.048 -0.007 0.000 1.315 63 H CB -0.001 29.671 29.762 -0.151 0.000 1.380 63 H HN 0.301 nan 8.280 nan 0.000 0.513 64 G N -0.287 108.464 108.800 -0.082 0.000 2.418 64 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 64 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 64 G C 1.645 176.284 174.900 -0.436 0.000 1.158 64 G CA 0.538 45.467 45.100 -0.285 0.000 0.771 64 G HN 0.387 nan 8.290 nan 0.000 0.545 65 F N -1.078 118.646 119.950 -0.376 0.000 2.186 65 F HA 0.042 4.570 4.527 0.000 0.000 0.299 65 F C 2.375 177.720 175.800 -0.758 0.000 1.090 65 F CA 0.864 58.541 58.000 -0.537 0.000 1.307 65 F CB -0.148 38.531 39.000 -0.534 0.000 1.019 65 F HN 0.297 nan 8.300 nan 0.000 0.489 66 W N 1.203 122.057 121.300 -0.744 0.000 2.358 66 W HA -0.196 4.463 4.660 -0.002 0.000 0.303 66 W C 2.012 178.197 176.519 -0.557 0.000 1.208 66 W CA 1.392 58.267 57.345 -0.783 0.000 1.274 66 W CB -0.237 28.977 29.460 -0.411 0.000 1.138 66 W HN -0.126 nan 8.180 nan 0.000 0.515 67 I N 0.520 120.822 120.570 -0.448 0.000 2.142 67 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 67 I C 2.419 178.237 176.117 -0.497 0.000 1.078 67 I CA 1.424 62.406 61.300 -0.529 0.000 1.343 67 I CB -1.767 36.042 38.000 -0.319 0.000 1.046 67 I HN 0.112 nan 8.210 nan 0.000 0.405 68 L N 1.094 122.073 121.223 -0.408 0.000 2.013 68 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 68 L C 2.472 179.113 176.870 -0.381 0.000 1.073 68 L CA 1.847 56.486 54.840 -0.335 0.000 0.753 68 L CB -0.517 41.381 42.059 -0.270 0.000 0.890 68 L HN 0.098 nan 8.230 nan 0.000 0.432 69 I N -0.810 119.459 120.570 -0.501 0.000 2.127 69 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 69 I C 2.496 178.176 176.117 -0.728 0.000 1.075 69 I CA 1.506 62.420 61.300 -0.644 0.000 1.334 69 I CB -1.172 36.373 38.000 -0.758 0.000 1.040 69 I HN 0.459 nan 8.210 nan 0.000 0.405 70 G N -0.077 108.301 108.800 -0.702 0.000 2.476 70 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 70 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 70 G C 1.545 176.243 174.900 -0.335 0.000 1.164 70 G CA 0.628 45.397 45.100 -0.552 0.000 0.768 70 G HN 0.430 nan 8.290 nan 0.000 0.560 71 Q N -0.231 119.377 119.800 -0.320 0.000 2.084 71 Q HA -0.028 4.312 4.340 -0.001 0.000 0.202 71 Q C 2.656 178.576 176.000 -0.134 0.000 0.978 71 Q CA 1.116 56.800 55.803 -0.199 0.000 0.844 71 Q CB -0.216 28.406 28.738 -0.193 0.000 0.898 71 Q HN 0.553 nan 8.270 nan 0.000 0.426 72 I N 0.050 120.523 120.570 -0.163 0.000 2.179 72 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 72 I C 2.120 178.262 176.117 0.042 0.000 1.088 72 I CA 1.070 62.325 61.300 -0.075 0.000 1.357 72 I CB -0.345 37.594 38.000 -0.102 0.000 1.051 72 I HN 0.248 nan 8.210 nan 0.000 0.409 73 H N 0.756 119.766 119.070 -0.101 0.000 2.387 73 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 73 H C 1.878 177.180 175.328 -0.043 0.000 1.099 73 H CA 1.399 57.404 56.048 -0.073 0.000 1.315 73 H CB -0.545 29.154 29.762 -0.104 0.000 1.380 73 H HN 0.309 nan 8.280 nan 0.000 0.513 74 D N -0.053 120.384 120.400 0.062 0.000 2.144 74 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 74 D C 2.239 178.577 176.300 0.064 0.000 0.978 74 D CA 1.200 55.223 54.000 0.039 0.000 0.833 74 D CB -0.278 40.509 40.800 -0.020 0.000 0.961 74 D HN 0.367 nan 8.370 nan 0.000 0.470 75 A N 0.621 123.459 122.820 0.030 0.000 1.898 75 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 75 A C 2.116 179.717 177.584 0.030 0.000 1.181 75 A CA 0.794 52.842 52.037 0.018 0.000 0.620 75 A CB -0.693 18.304 19.000 -0.005 0.000 0.819 75 A HN 0.235 nan 8.150 nan 0.000 0.442 76 L N -0.417 120.836 121.223 0.050 0.000 2.079 76 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 76 L C 2.343 179.239 176.870 0.043 0.000 1.081 76 L CA 2.604 57.469 54.840 0.040 0.000 0.752 76 L CB -0.807 41.282 42.059 0.049 0.000 0.896 76 L HN 0.662 nan 8.230 nan 0.000 0.433 77 H N -0.697 118.361 119.070 -0.021 0.000 2.321 77 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 77 H C 2.185 177.501 175.328 -0.021 0.000 1.087 77 H CA 2.148 58.181 56.048 -0.026 0.000 1.319 77 H CB 0.129 29.875 29.762 -0.026 0.000 1.379 77 H HN 0.398 nan 8.280 nan 0.000 0.501 78 L N 0.440 121.603 121.223 -0.100 0.000 2.012 78 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 78 L C 3.153 179.944 176.870 -0.131 0.000 1.073 78 L CA 1.131 55.887 54.840 -0.140 0.000 0.748 78 L CB -0.637 41.397 42.059 -0.042 0.000 0.891 78 L HN 0.303 nan 8.230 nan 0.000 0.431 79 A N 0.132 122.906 122.820 -0.078 0.000 1.933 79 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 79 A C 2.029 179.567 177.584 -0.077 0.000 1.175 79 A CA 1.836 53.837 52.037 -0.061 0.000 0.628 79 A CB -0.552 18.428 19.000 -0.033 0.000 0.814 79 A HN 0.449 nan 8.150 nan 0.000 0.444 80 N N 0.276 118.916 118.700 -0.100 0.000 2.309 80 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 80 N C 1.146 176.578 175.510 -0.129 0.000 1.018 80 N CA 1.196 54.188 53.050 -0.097 0.000 0.876 80 N CB -0.295 38.145 38.487 -0.079 0.000 0.972 80 N HN 0.666 nan 8.380 nan 0.000 0.434 81 E N -0.227 119.854 120.200 -0.198 0.000 2.476 81 E HA 0.138 4.488 4.350 -0.001 0.000 0.191 81 E C 0.579 177.117 176.600 -0.104 0.000 1.064 81 E CA 0.050 56.348 56.400 -0.171 0.000 0.866 81 E CB 0.058 29.614 29.700 -0.240 0.000 0.952 81 E HN 0.316 nan 8.360 nan 0.000 0.492 82 G N 2.535 111.283 108.800 -0.087 0.000 2.160 82 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.251 82 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.251 82 G C 0.126 174.995 174.900 -0.052 0.000 1.008 82 G CA 0.159 45.224 45.100 -0.058 0.000 0.724 82 G HN 0.196 nan 8.290 nan 0.000 0.514 83 K N 0.610 120.973 120.400 -0.062 0.000 2.363 83 K HA 0.450 4.769 4.320 -0.001 0.000 0.240 83 K C 1.704 178.281 176.600 -0.038 0.000 1.169 83 K CA 0.095 56.353 56.287 -0.048 0.000 1.131 83 K CB 1.242 33.710 32.500 -0.054 0.000 1.771 83 K HN 0.286 nan 8.250 nan 0.000 0.380 84 V N 2.027 121.923 119.914 -0.031 0.000 2.282 84 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 84 V C 2.203 178.284 176.094 -0.021 0.000 1.057 84 V CA 1.999 64.284 62.300 -0.025 0.000 1.032 84 V CB -0.137 31.674 31.823 -0.020 0.000 0.645 84 V HN 0.665 nan 8.190 nan 0.000 0.447 85 K N -0.451 119.937 120.400 -0.020 0.000 2.009 85 K HA -0.245 4.075 4.320 -0.001 0.000 0.210 85 K C 2.168 178.757 176.600 -0.018 0.000 1.049 85 K CA 2.356 58.633 56.287 -0.017 0.000 0.929 85 K CB -0.339 32.151 32.500 -0.015 0.000 0.714 85 K HN 0.726 nan 8.250 nan 0.000 0.440 86 E N -0.000 120.188 120.200 -0.020 0.000 2.058 86 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 86 E C 2.023 178.611 176.600 -0.019 0.000 0.997 86 E CA 1.141 57.529 56.400 -0.019 0.000 0.801 86 E CB -0.197 29.491 29.700 -0.020 0.000 0.746 86 E HN 0.435 nan 8.360 nan 0.000 0.450 87 A N 1.433 124.240 122.820 -0.022 0.000 1.883 87 A HA -0.301 4.019 4.320 -0.001 0.000 0.217 87 A C 2.093 179.666 177.584 -0.018 0.000 1.186 87 A CA 1.746 53.770 52.037 -0.020 0.000 0.624 87 A CB -0.594 18.392 19.000 -0.023 0.000 0.822 87 A HN 0.208 nan 8.150 nan 0.000 0.444 88 Q N -0.958 118.832 119.800 -0.018 0.000 2.124 88 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 88 Q C 2.398 178.388 176.000 -0.017 0.000 0.977 88 Q CA 1.258 57.051 55.803 -0.016 0.000 0.850 88 Q CB -0.356 28.373 28.738 -0.014 0.000 0.901 88 Q HN 0.713 nan 8.270 nan 0.000 0.429 89 A N 0.927 123.737 122.820 -0.018 0.000 1.930 89 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 89 A C 2.277 179.848 177.584 -0.022 0.000 1.175 89 A CA 1.440 53.466 52.037 -0.018 0.000 0.627 89 A CB -0.704 18.286 19.000 -0.017 0.000 0.815 89 A HN 0.397 nan 8.150 nan 0.000 0.443 90 A N 0.051 122.857 122.820 -0.023 0.000 1.908 90 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 90 A C 2.494 180.057 177.584 -0.036 0.000 1.181 90 A CA 2.143 54.163 52.037 -0.029 0.000 0.627 90 A CB -1.049 17.936 19.000 -0.025 0.000 0.818 90 A HN 1.107 nan 8.150 nan 0.000 0.445 91 A N -0.768 122.033 122.820 -0.031 0.000 1.978 91 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 91 A C 1.974 179.538 177.584 -0.035 0.000 1.170 91 A CA 1.745 53.762 52.037 -0.034 0.000 0.636 91 A CB -0.388 18.597 19.000 -0.024 0.000 0.810 91 A HN 0.474 nan 8.150 nan 0.000 0.448 92 E N -0.360 119.822 120.200 -0.030 0.000 2.051 92 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 92 E C 2.192 178.770 176.600 -0.036 0.000 0.991 92 E CA 1.029 57.412 56.400 -0.028 0.000 0.799 92 E CB -0.291 29.395 29.700 -0.022 0.000 0.748 92 E HN 0.585 nan 8.360 nan 0.000 0.449 93 Q N 0.425 120.201 119.800 -0.039 0.000 2.167 93 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 93 Q C 2.437 178.400 176.000 -0.063 0.000 0.970 93 Q CA 0.403 56.179 55.803 -0.046 0.000 0.855 93 Q CB -0.308 28.404 28.738 -0.043 0.000 0.911 93 Q HN 0.292 nan 8.270 nan 0.000 0.438 94 L N 1.115 122.296 121.223 -0.069 0.000 2.079 94 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 94 L C 2.094 178.906 176.870 -0.097 0.000 1.081 94 L CA 1.480 56.266 54.840 -0.091 0.000 0.752 94 L CB -0.120 41.888 42.059 -0.085 0.000 0.896 94 L HN 0.099 nan 8.230 nan 0.000 0.433 95 K N -0.988 119.368 120.400 -0.074 0.000 2.160 95 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 95 K C 2.038 178.585 176.600 -0.090 0.000 1.047 95 K CA 1.656 57.901 56.287 -0.070 0.000 0.930 95 K CB -0.526 31.948 32.500 -0.042 0.000 0.720 95 K HN 0.496 nan 8.250 nan 0.000 0.450 96 C N 0.366 119.616 119.300 -0.084 0.000 2.422 96 C HA -0.078 4.381 4.460 -0.001 0.000 0.279 96 C C 2.726 177.643 174.990 -0.122 0.000 1.305 96 C CA 0.943 59.910 59.018 -0.086 0.000 1.757 96 C CB -0.789 26.912 27.740 -0.066 0.000 1.962 96 C HN 0.526 nan 8.230 nan 0.000 0.499 97 T N 0.014 114.479 114.554 -0.148 0.000 2.737 97 T HA -0.157 4.193 4.350 -0.001 0.000 0.265 97 T C 1.861 176.395 174.700 -0.277 0.000 1.038 97 T CA 1.817 63.800 62.100 -0.195 0.000 1.144 97 T CB -0.391 68.350 68.868 -0.211 0.000 0.866 97 T HN 0.630 nan 8.240 nan 0.000 0.434 98 C N 1.983 121.110 119.300 -0.288 0.000 2.388 98 C HA -0.136 4.324 4.460 -0.001 0.000 0.277 98 C C 2.650 177.288 174.990 -0.587 0.000 1.210 98 C CA 0.669 59.419 59.018 -0.448 0.000 1.743 98 C CB -1.558 26.017 27.740 -0.275 0.000 2.047 98 C HN 0.642 nan 8.230 nan 0.000 0.458 99 N N 0.970 119.500 118.700 -0.282 0.000 2.149 99 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 99 N C 1.850 177.282 175.510 -0.130 0.000 1.019 99 N CA 1.258 54.224 53.050 -0.141 0.000 0.857 99 N CB -0.208 38.246 38.487 -0.055 0.000 0.997 99 N HN 0.592 nan 8.380 nan 0.000 0.426 100 A N 0.498 123.224 122.820 -0.156 0.000 1.898 100 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 100 A C 2.546 180.042 177.584 -0.146 0.000 1.181 100 A CA 0.961 52.923 52.037 -0.124 0.000 0.620 100 A CB -1.040 17.897 19.000 -0.104 0.000 0.819 100 A HN 0.526 nan 8.150 nan 0.000 0.442 101 C N -0.612 118.566 119.300 -0.204 0.000 2.446 101 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 101 C C 2.550 177.535 174.990 -0.008 0.000 1.275 101 C CA 1.369 60.308 59.018 -0.132 0.000 1.727 101 C CB -1.627 25.945 27.740 -0.279 0.000 2.010 101 C HN 0.746 nan 8.230 nan 0.000 0.486 102 H N -0.655 118.393 119.070 -0.037 0.000 2.352 102 H HA -0.200 4.355 4.556 -0.001 0.000 0.299 102 H C 2.312 177.616 175.328 -0.040 0.000 1.097 102 H CA 1.838 57.885 56.048 -0.000 0.000 1.311 102 H CB -0.136 29.624 29.762 -0.004 0.000 1.377 102 H HN 0.471 nan 8.280 nan 0.000 0.504 103 Q N 1.112 120.940 119.800 0.046 0.000 2.135 103 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 103 Q C 1.823 177.752 176.000 -0.117 0.000 0.981 103 Q CA 1.579 57.365 55.803 -0.029 0.000 0.856 103 Q CB 0.199 28.906 28.738 -0.051 0.000 0.902 103 Q HN 0.353 nan 8.270 nan 0.000 0.425 104 K N -1.763 118.475 120.400 -0.271 0.000 2.137 104 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 104 K C 0.710 176.908 176.600 -0.670 0.000 1.052 104 K CA 1.026 56.942 56.287 -0.618 0.000 0.961 104 K CB 0.331 32.143 32.500 -1.147 0.000 0.741 104 K HN 0.300 nan 8.250 nan 0.000 0.452 105 Y N -0.538 119.854 120.300 0.154 0.000 2.563 105 Y HA 0.248 4.798 4.550 -0.000 0.000 0.250 105 Y C 0.729 176.721 175.900 0.154 0.000 1.126 105 Y CA -0.852 57.348 58.100 0.166 0.000 1.231 105 Y CB 0.694 39.327 38.460 0.289 0.000 1.288 105 Y HN -0.131 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.634 120.500 0.223 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.185 56.100 0.143 0.000 0.921 106 R CB 0.000 30.330 30.300 0.050 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535