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 3iq6_1_A 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 2 D N -0.357 120.047 120.400 0.008 0.000 2.378 2 D HA 0.206 4.849 4.640 0.005 0.000 0.238 2 D C 1.179 177.495 176.300 0.027 0.000 1.180 2 D CA -0.008 54.002 54.000 0.017 0.000 0.895 2 D CB 0.736 41.545 40.800 0.016 0.000 1.192 2 D HN 0.423 nan 8.370 nan 0.000 0.438 3 L N 1.684 122.934 121.223 0.045 0.000 2.068 3 L HA -0.092 4.251 4.340 0.005 0.000 0.204 3 L C 2.036 178.951 176.870 0.076 0.000 1.076 3 L CA 1.046 55.932 54.840 0.077 0.000 0.753 3 L CB -0.130 41.995 42.059 0.110 0.000 0.910 3 L HN 0.539 nan 8.230 nan 0.000 0.439 4 E N 0.000 120.235 120.200 0.057 0.000 2.031 4 E HA -0.264 4.089 4.350 0.005 0.000 0.193 4 E C 1.671 178.296 176.600 0.042 0.000 0.994 4 E CA 1.727 58.157 56.400 0.050 0.000 0.800 4 E CB -0.072 29.647 29.700 0.032 0.000 0.752 4 E HN 0.483 nan 8.360 nan 0.000 0.447 5 D N 0.504 120.923 120.400 0.030 0.000 2.133 5 D HA -0.174 4.469 4.640 0.005 0.000 0.192 5 D C 1.669 177.983 176.300 0.023 0.000 1.001 5 D CA 1.024 55.037 54.000 0.022 0.000 0.844 5 D CB -0.249 40.560 40.800 0.014 0.000 0.944 5 D HN 0.081 nan 8.370 nan 0.000 0.447 6 N N -0.400 118.315 118.700 0.024 0.000 2.188 6 N HA -0.070 4.673 4.740 0.005 0.000 0.184 6 N C 1.688 177.223 175.510 0.042 0.000 1.018 6 N CA 0.636 53.696 53.050 0.017 0.000 0.858 6 N CB -0.075 38.408 38.487 -0.007 0.000 0.989 6 N HN 0.199 nan 8.380 nan 0.000 0.426 7 M N 0.586 120.230 119.600 0.073 0.000 2.229 7 M HA -0.065 4.418 4.480 0.005 0.000 0.264 7 M C 1.739 178.086 176.300 0.079 0.000 1.063 7 M CA 1.051 56.414 55.300 0.106 0.000 1.114 7 M CB -0.643 32.039 32.600 0.136 0.000 1.387 7 M HN 0.010 nan 8.290 nan 0.000 0.420 8 E N -0.001 120.231 120.200 0.055 0.000 2.072 8 E HA -0.076 4.277 4.350 0.005 0.000 0.190 8 E C 1.842 178.463 176.600 0.034 0.000 0.982 8 E CA 1.525 57.950 56.400 0.042 0.000 0.803 8 E CB -0.082 29.636 29.700 0.030 0.000 0.755 8 E HN 0.360 nan 8.360 nan 0.000 0.453 9 T N 0.933 115.504 114.554 0.028 0.000 2.720 9 T HA -0.169 4.184 4.350 0.005 0.000 0.268 9 T C 1.643 176.357 174.700 0.024 0.000 1.037 9 T CA 1.051 63.162 62.100 0.019 0.000 1.144 9 T CB -0.263 68.611 68.868 0.009 0.000 0.864 9 T HN 0.030 nan 8.240 nan 0.000 0.444 10 L N 1.695 122.939 121.223 0.035 0.000 1.988 10 L HA 0.001 4.344 4.340 0.005 0.000 0.207 10 L C 2.326 179.225 176.870 0.048 0.000 1.071 10 L CA 1.659 56.525 54.840 0.043 0.000 0.744 10 L CB -0.942 41.156 42.059 0.065 0.000 0.893 10 L HN 0.193 nan 8.230 nan 0.000 0.433 11 N N -0.669 118.067 118.700 0.060 0.000 2.149 11 N HA -0.205 4.538 4.740 0.005 0.000 0.188 11 N C 1.482 177.017 175.510 0.041 0.000 1.019 11 N CA 1.611 54.696 53.050 0.059 0.000 0.857 11 N CB -0.075 38.452 38.487 0.067 0.000 0.997 11 N HN 0.323 nan 8.380 nan 0.000 0.426 12 D N -0.439 119.981 120.400 0.033 0.000 2.117 12 D HA -0.067 4.576 4.640 0.005 0.000 0.198 12 D C 1.256 177.568 176.300 0.021 0.000 0.982 12 D CA 0.934 54.949 54.000 0.025 0.000 0.828 12 D CB -0.529 40.283 40.800 0.020 0.000 0.967 12 D HN 0.394 nan 8.370 nan 0.000 0.464 13 N N 0.136 118.848 118.700 0.021 0.000 2.459 13 N HA -0.058 4.685 4.740 0.005 0.000 0.181 13 N C 1.559 177.080 175.510 0.018 0.000 1.046 13 N CA 0.051 53.111 53.050 0.017 0.000 0.904 13 N CB 0.024 38.519 38.487 0.013 0.000 0.964 13 N HN 0.034 nan 8.380 nan 0.000 0.444 14 L N 1.132 122.369 121.223 0.023 0.000 2.093 14 L HA -0.026 4.317 4.340 0.005 0.000 0.208 14 L C 1.544 178.426 176.870 0.021 0.000 1.085 14 L CA 1.711 56.565 54.840 0.023 0.000 0.755 14 L CB -0.162 41.914 42.059 0.029 0.000 0.904 14 L HN -0.012 nan 8.230 nan 0.000 0.435 15 K N -1.266 119.147 120.400 0.021 0.000 2.155 15 K HA -0.054 4.269 4.320 0.005 0.000 0.203 15 K C 1.912 178.521 176.600 0.015 0.000 1.052 15 K CA 1.246 57.544 56.287 0.019 0.000 0.948 15 K CB -0.143 32.368 32.500 0.019 0.000 0.728 15 K HN 0.234 nan 8.250 nan 0.000 0.448 16 V N 1.814 121.736 119.914 0.014 0.000 2.407 16 V HA -0.226 3.897 4.120 0.005 0.000 0.248 16 V C 2.106 178.207 176.094 0.011 0.000 1.055 16 V CA 1.534 63.841 62.300 0.012 0.000 1.049 16 V CB -0.391 31.438 31.823 0.011 0.000 0.662 16 V HN 0.278 nan 8.190 nan 0.000 0.455 17 I N -0.285 120.292 120.570 0.012 0.000 2.315 17 I HA -0.215 3.958 4.170 0.005 0.000 0.248 17 I C 2.543 178.667 176.117 0.012 0.000 1.117 17 I CA 1.499 62.806 61.300 0.012 0.000 1.404 17 I CB -0.317 37.691 38.000 0.013 0.000 1.071 17 I HN 0.364 nan 8.210 nan 0.000 0.419 18 E N 1.433 121.641 120.200 0.013 0.000 2.038 18 E HA -0.222 4.131 4.350 0.005 0.000 0.195 18 E C 1.740 178.347 176.600 0.011 0.000 1.000 18 E CA 1.316 57.723 56.400 0.012 0.000 0.803 18 E CB 0.124 29.832 29.700 0.014 0.000 0.750 18 E HN 0.359 nan 8.360 nan 0.000 0.448 19 K N 0.393 120.799 120.400 0.011 0.000 2.551 19 K HA 0.149 4.472 4.320 0.005 0.000 0.192 19 K C 0.198 176.803 176.600 0.009 0.000 1.027 19 K CA -0.052 56.241 56.287 0.009 0.000 1.059 19 K CB 0.391 32.897 32.500 0.009 0.000 0.831 19 K HN 0.064 nan 8.250 nan 0.000 0.508 20 A N 1.904 124.729 122.820 0.009 0.000 2.561 20 A HA -0.093 4.230 4.320 0.005 0.000 0.234 20 A C 0.390 177.978 177.584 0.008 0.000 1.055 20 A CA 0.366 52.408 52.037 0.008 0.000 0.756 20 A CB 0.198 19.204 19.000 0.009 0.000 0.986 20 A HN 0.253 nan 8.150 nan 0.000 0.505 21 D N 0.207 120.611 120.400 0.007 0.000 2.626 21 D HA 0.054 4.697 4.640 0.005 0.000 0.274 21 D C -0.011 176.293 176.300 0.007 0.000 1.045 21 D CA 0.858 54.862 54.000 0.007 0.000 0.925 21 D CB 0.147 40.950 40.800 0.006 0.000 1.260 21 D HN 0.799 nan 8.370 nan 0.000 0.490 22 N N -0.319 118.385 118.700 0.007 0.000 2.761 22 N HA 0.467 5.210 4.740 0.005 0.000 0.283 22 N C 0.435 175.950 175.510 0.008 0.000 1.377 22 N CA -0.555 52.499 53.050 0.007 0.000 0.791 22 N CB 1.033 39.524 38.487 0.007 0.000 1.540 22 N HN -0.164 nan 8.380 nan 0.000 0.539 23 A N -0.284 122.542 122.820 0.009 0.000 1.930 23 A HA 0.095 4.418 4.320 0.005 0.000 0.217 23 A C 2.077 179.667 177.584 0.010 0.000 1.175 23 A CA 1.904 53.948 52.037 0.011 0.000 0.627 23 A CB -1.554 17.453 19.000 0.013 0.000 0.815 23 A HN 0.815 nan 8.150 nan 0.000 0.443 24 A N -0.641 122.184 122.820 0.008 0.000 1.933 24 A HA -0.219 4.104 4.320 0.005 0.000 0.218 24 A C 2.118 179.706 177.584 0.006 0.000 1.175 24 A CA 1.685 53.725 52.037 0.007 0.000 0.628 24 A CB -0.546 18.457 19.000 0.006 0.000 0.814 24 A HN 0.659 nan 8.150 nan 0.000 0.444 25 Q N -0.571 119.233 119.800 0.006 0.000 2.084 25 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 25 Q C 2.164 178.168 176.000 0.007 0.000 0.978 25 Q CA 1.697 57.504 55.803 0.006 0.000 0.844 25 Q CB -0.328 28.414 28.738 0.007 0.000 0.898 25 Q HN 0.513 nan 8.270 nan 0.000 0.426 26 V N 1.366 121.285 119.914 0.008 0.000 2.307 26 V HA -0.266 3.858 4.120 0.005 0.000 0.245 26 V C 2.030 178.128 176.094 0.007 0.000 1.045 26 V CA 1.774 64.079 62.300 0.009 0.000 1.024 26 V CB -0.500 31.329 31.823 0.011 0.000 0.651 26 V HN 0.305 nan 8.190 nan 0.000 0.449 27 K N 0.154 120.558 120.400 0.007 0.000 1.978 27 K HA -0.258 4.065 4.320 0.005 0.000 0.214 27 K C 2.133 178.733 176.600 -0.001 0.000 1.049 27 K CA 1.948 58.236 56.287 0.003 0.000 0.939 27 K CB -0.637 31.866 32.500 0.004 0.000 0.721 27 K HN 0.482 nan 8.250 nan 0.000 0.441 28 D N 0.599 120.999 120.400 -0.000 0.000 2.158 28 D HA -0.199 4.444 4.640 0.005 0.000 0.197 28 D C 1.748 178.047 176.300 -0.002 0.000 0.995 28 D CA 1.433 55.431 54.000 -0.002 0.000 0.846 28 D CB 0.149 40.948 40.800 -0.001 0.000 0.941 28 D HN 0.246 nan 8.370 nan 0.000 0.456 29 A N 0.691 123.512 122.820 0.001 0.000 1.872 29 A HA -0.048 4.275 4.320 0.005 0.000 0.214 29 A C 2.570 180.156 177.584 0.002 0.000 1.187 29 A CA 0.607 52.646 52.037 0.003 0.000 0.614 29 A CB -0.679 18.325 19.000 0.007 0.000 0.826 29 A HN 0.302 nan 8.150 nan 0.000 0.442 30 L N -0.607 120.617 121.223 0.002 0.000 2.056 30 L HA -0.148 4.195 4.340 0.005 0.000 0.207 30 L C 2.738 179.604 176.870 -0.006 0.000 1.078 30 L CA 1.699 56.540 54.840 0.001 0.000 0.749 30 L CB -0.854 41.206 42.059 0.002 0.000 0.901 30 L HN 0.337 nan 8.230 nan 0.000 0.433 31 T N -0.442 114.105 114.554 -0.011 0.000 2.759 31 T HA -0.193 4.160 4.350 0.005 0.000 0.269 31 T C 1.885 176.574 174.700 -0.019 0.000 1.042 31 T CA 1.271 63.360 62.100 -0.019 0.000 1.140 31 T CB -0.064 68.793 68.868 -0.019 0.000 0.864 31 T HN 0.308 nan 8.240 nan 0.000 0.455 32 K N 0.415 120.807 120.400 -0.013 0.000 2.167 32 K HA 0.191 4.514 4.320 0.005 0.000 0.203 32 K C 2.314 178.907 176.600 -0.012 0.000 1.052 32 K CA 0.746 57.026 56.287 -0.012 0.000 0.956 32 K CB -0.134 32.362 32.500 -0.007 0.000 0.735 32 K HN 0.334 nan 8.250 nan 0.000 0.451 33 M N 0.304 119.901 119.600 -0.006 0.000 2.229 33 M HA -0.100 4.383 4.480 0.005 0.000 0.264 33 M C 2.290 178.584 176.300 -0.011 0.000 1.063 33 M CA 1.227 56.526 55.300 -0.002 0.000 1.114 33 M CB -0.181 32.425 32.600 0.009 0.000 1.387 33 M HN 0.176 nan 8.290 nan 0.000 0.420 34 A N 0.112 122.923 122.820 -0.015 0.000 1.968 34 A HA 0.089 4.412 4.320 0.005 0.000 0.217 34 A C 2.316 179.873 177.584 -0.045 0.000 1.169 34 A CA 1.502 53.525 52.037 -0.024 0.000 0.638 34 A CB -0.639 18.346 19.000 -0.026 0.000 0.812 34 A HN 0.460 nan 8.150 nan 0.000 0.446 35 A N -0.001 122.793 122.820 -0.043 0.000 1.898 35 A HA 0.233 4.556 4.320 0.005 0.000 0.216 35 A C 2.469 180.017 177.584 -0.061 0.000 1.181 35 A CA 1.841 53.847 52.037 -0.052 0.000 0.620 35 A CB -0.914 18.062 19.000 -0.041 0.000 0.819 35 A HN 0.904 nan 8.150 nan 0.000 0.442 36 A N 0.073 122.862 122.820 -0.052 0.000 1.858 36 A HA 0.168 4.491 4.320 0.005 0.000 0.216 36 A C 2.548 180.064 177.584 -0.114 0.000 1.190 36 A CA 2.176 54.177 52.037 -0.060 0.000 0.617 36 A CB -1.231 17.750 19.000 -0.032 0.000 0.827 36 A HN 1.106 nan 8.150 nan 0.000 0.443 37 A N -0.190 122.562 122.820 -0.113 0.000 1.917 37 A HA 0.062 4.385 4.320 0.005 0.000 0.219 37 A C 2.476 179.899 177.584 -0.269 0.000 1.182 37 A CA 2.437 54.352 52.037 -0.203 0.000 0.633 37 A CB -1.005 17.951 19.000 -0.074 0.000 0.819 37 A HN 1.136 nan 8.150 nan 0.000 0.448 38 A N -0.558 122.175 122.820 -0.146 0.000 1.968 38 A HA -0.114 4.209 4.320 0.005 0.000 0.217 38 A C 1.810 179.325 177.584 -0.115 0.000 1.169 38 A CA 1.957 53.920 52.037 -0.124 0.000 0.638 38 A CB -0.539 18.392 19.000 -0.116 0.000 0.812 38 A HN 0.557 nan 8.150 nan 0.000 0.446 39 D N -0.508 119.821 120.400 -0.118 0.000 2.277 39 D HA 0.139 4.782 4.640 0.005 0.000 0.208 39 D C 1.355 177.596 176.300 -0.099 0.000 0.962 39 D CA 1.029 54.977 54.000 -0.086 0.000 0.865 39 D CB -0.075 40.685 40.800 -0.066 0.000 0.939 39 D HN 0.306 nan 8.370 nan 0.000 0.510 40 A N -1.073 121.618 122.820 -0.215 0.000 2.462 40 A HA 0.173 4.497 4.320 0.005 0.000 0.261 40 A C 1.169 178.471 177.584 -0.470 0.000 1.323 40 A CA -0.557 51.319 52.037 -0.268 0.000 0.913 40 A CB -1.007 17.819 19.000 -0.291 0.000 1.028 40 A HN 0.434 nan 8.150 nan 0.000 0.511 41 W N 0.309 121.311 121.300 -0.496 0.000 2.407 41 W HA -0.090 4.572 4.660 0.004 0.000 0.305 41 W C 1.943 178.398 176.519 -0.107 0.000 1.196 41 W CA 2.191 59.287 57.345 -0.414 0.000 1.311 41 W CB 0.215 29.466 29.460 -0.347 0.000 1.135 41 W HN 0.337 nan 8.180 nan 0.000 0.514 42 S N 0.172 115.986 115.700 0.189 0.000 2.558 42 S HA 0.258 4.731 4.470 0.005 0.000 0.217 42 S C 0.867 175.525 174.600 0.097 0.000 0.975 42 S CA 0.193 58.486 58.200 0.155 0.000 0.912 42 S CB -0.682 62.615 63.200 0.162 0.000 0.776 42 S HN 0.252 nan 8.310 nan 0.000 0.526 43 A N 1.856 124.741 122.820 0.108 0.000 2.492 43 A HA 0.377 4.700 4.320 0.005 0.000 0.236 43 A C 0.349 178.002 177.584 0.115 0.000 1.078 43 A CA 0.285 52.390 52.037 0.113 0.000 0.773 43 A CB 0.059 19.145 19.000 0.144 0.000 1.023 43 A HN 0.232 nan 8.150 nan 0.000 0.504 44 T N 4.500 119.055 114.554 0.001 0.000 2.791 44 T HA 0.528 4.881 4.350 0.005 0.000 0.288 44 T C -2.355 172.206 174.700 -0.231 0.000 0.999 44 T CA -0.738 61.276 62.100 -0.145 0.000 0.952 44 T CB 1.183 69.987 68.868 -0.107 0.000 0.938 44 T HN 0.659 nan 8.240 nan 0.000 0.444 45 P HA 0.148 nan 4.420 nan 0.000 0.271 45 P C -2.245 174.919 177.300 -0.227 0.000 1.238 45 P CA -1.127 61.737 63.100 -0.394 0.000 0.794 45 P CB 0.477 31.728 31.700 -0.748 0.000 0.959 46 P HA -0.091 nan 4.420 nan 0.000 0.214 46 P C 1.071 178.326 177.300 -0.075 0.000 1.162 46 P CA 1.720 64.776 63.100 -0.074 0.000 0.879 46 P CB -0.169 31.508 31.700 -0.038 0.000 0.786 47 K N -0.435 119.929 120.400 -0.059 0.000 2.675 47 K HA 0.005 4.328 4.320 0.005 0.000 0.194 47 K C 0.659 177.236 176.600 -0.038 0.000 1.029 47 K CA 0.788 57.059 56.287 -0.027 0.000 0.980 47 K CB -0.791 31.723 32.500 0.022 0.000 0.803 47 K HN 0.343 nan 8.250 nan 0.000 0.493 48 L N -1.078 120.084 121.223 -0.101 0.000 3.631 48 L HA 0.126 4.469 4.340 0.005 0.000 0.346 48 L C 0.992 177.795 176.870 -0.112 0.000 1.329 48 L CA -0.141 54.632 54.840 -0.111 0.000 1.018 48 L CB 0.562 42.498 42.059 -0.205 0.000 1.412 48 L HN -0.151 nan 8.230 nan 0.000 0.618 49 E N 1.420 121.567 120.200 -0.087 0.000 2.338 49 E HA -0.206 4.147 4.350 0.005 0.000 0.197 49 E C 1.410 177.983 176.600 -0.045 0.000 1.007 49 E CA 1.689 58.048 56.400 -0.068 0.000 0.849 49 E CB 0.222 29.891 29.700 -0.052 0.000 0.774 49 E HN 0.708 nan 8.360 nan 0.000 0.506 50 D N -1.356 119.021 120.400 -0.038 0.000 2.346 50 D HA -0.037 4.606 4.640 0.005 0.000 0.206 50 D C 0.175 176.464 176.300 -0.019 0.000 1.001 50 D CA 0.124 54.110 54.000 -0.023 0.000 0.871 50 D CB 0.183 40.973 40.800 -0.017 0.000 0.943 50 D HN -0.176 nan 8.370 nan 0.000 0.518 51 K N 0.910 121.294 120.400 -0.027 0.000 2.185 51 K HA 0.251 4.574 4.320 0.005 0.000 0.271 51 K C 0.049 176.643 176.600 -0.011 0.000 1.013 51 K CA -0.471 55.806 56.287 -0.017 0.000 0.943 51 K CB 1.495 33.983 32.500 -0.020 0.000 0.998 51 K HN 0.056 nan 8.250 nan 0.000 0.468 52 S N 1.860 117.563 115.700 0.004 0.000 2.562 52 S HA 0.086 4.559 4.470 0.005 0.000 0.281 52 S C -1.568 173.050 174.600 0.030 0.000 1.333 52 S CA -1.096 57.114 58.200 0.017 0.000 1.052 52 S CB 0.411 63.625 63.200 0.023 0.000 0.884 52 S HN 0.238 nan 8.310 nan 0.000 0.506 53 P HA -0.031 nan 4.420 nan 0.000 0.219 53 P C 0.078 177.440 177.300 0.105 0.000 1.146 53 P CA 1.019 64.150 63.100 0.053 0.000 0.808 53 P CB 0.119 31.850 31.700 0.052 0.000 0.779 54 D N -1.911 118.557 120.400 0.114 0.000 2.363 54 D HA 0.043 4.686 4.640 0.005 0.000 0.214 54 D C 0.446 176.817 176.300 0.118 0.000 1.093 54 D CA 0.237 54.344 54.000 0.177 0.000 0.837 54 D CB -0.163 40.720 40.800 0.139 0.000 0.948 54 D HN 0.170 nan 8.370 nan 0.000 0.507 55 S N 0.772 116.520 115.700 0.081 0.000 2.593 55 S HA 0.167 4.640 4.470 0.005 0.000 0.269 55 S C -1.370 173.243 174.600 0.022 0.000 1.334 55 S CA -0.853 57.364 58.200 0.028 0.000 1.015 55 S CB 1.703 64.918 63.200 0.024 0.000 0.912 55 S HN -0.100 nan 8.310 nan 0.000 0.541 56 P HA -0.048 nan 4.420 nan 0.000 0.223 56 P C 0.675 178.016 177.300 0.069 0.000 1.151 56 P CA 0.989 64.064 63.100 -0.041 0.000 0.787 56 P CB 0.040 31.710 31.700 -0.051 0.000 0.788 57 E N -0.770 119.472 120.200 0.070 0.000 2.106 57 E HA -0.089 4.264 4.350 0.005 0.000 0.192 57 E C 2.179 178.805 176.600 0.044 0.000 0.984 57 E CA 1.209 57.666 56.400 0.095 0.000 0.806 57 E CB -0.654 29.092 29.700 0.076 0.000 0.750 57 E HN 0.115 nan 8.360 nan 0.000 0.458 58 M N -0.248 119.382 119.600 0.050 0.000 2.123 58 M HA -0.077 4.406 4.480 0.005 0.000 0.263 58 M C 1.942 178.305 176.300 0.104 0.000 1.069 58 M CA 1.568 56.891 55.300 0.038 0.000 1.133 58 M CB -1.128 31.500 32.600 0.047 0.000 1.356 58 M HN 0.179 nan 8.290 nan 0.000 0.415 59 H N 0.465 119.558 119.070 0.038 0.000 2.267 59 H HA -0.214 4.345 4.556 0.005 0.000 0.291 59 H C 1.851 177.246 175.328 0.112 0.000 1.094 59 H CA 2.432 58.541 56.048 0.102 0.000 1.227 59 H CB -0.522 29.320 29.762 0.133 0.000 1.351 59 H HN 0.373 nan 8.280 nan 0.000 0.483 60 D N -0.573 119.965 120.400 0.231 0.000 2.178 60 D HA -0.163 4.480 4.640 0.005 0.000 0.201 60 D C 2.095 178.444 176.300 0.081 0.000 0.980 60 D CA 0.603 54.715 54.000 0.187 0.000 0.842 60 D CB -0.368 40.563 40.800 0.218 0.000 0.948 60 D HN 0.302 nan 8.370 nan 0.000 0.472 61 F N 1.345 121.112 119.950 -0.305 0.000 2.084 61 F HA 0.011 4.539 4.527 0.002 0.000 0.296 61 F C 2.326 177.822 175.800 -0.506 0.000 1.111 61 F CA 1.439 59.050 58.000 -0.649 0.000 1.224 61 F CB -0.306 38.200 39.000 -0.822 0.000 0.991 61 F HN -0.165 nan 8.300 nan 0.000 0.471 62 R N -0.846 119.355 120.500 -0.497 0.000 2.120 62 R HA -0.200 4.143 4.340 0.005 0.000 0.234 62 R C 2.489 178.505 176.300 -0.473 0.000 1.123 62 R CA 1.268 56.899 56.100 -0.782 0.000 0.975 62 R CB -0.913 28.816 30.300 -0.951 0.000 0.866 62 R HN 0.477 nan 8.270 nan 0.000 0.446 63 H N 0.192 119.202 119.070 -0.100 0.000 2.353 63 H HA -0.121 4.438 4.556 0.005 0.000 0.298 63 H C 1.909 177.302 175.328 0.107 0.000 1.103 63 H CA 1.900 58.119 56.048 0.285 0.000 1.293 63 H CB -0.102 29.802 29.762 0.236 0.000 1.372 63 H HN 0.318 nan 8.280 nan 0.000 0.501 64 G N -0.338 108.403 108.800 -0.098 0.000 2.450 64 G HA2 -0.254 3.709 3.960 0.005 0.000 0.220 64 G HA3 -0.254 3.709 3.960 0.005 0.000 0.220 64 G C 1.720 176.481 174.900 -0.232 0.000 1.130 64 G CA 0.673 45.645 45.100 -0.212 0.000 0.760 64 G HN 0.428 nan 8.290 nan 0.000 0.557 65 F N -1.048 118.728 119.950 -0.290 0.000 2.163 65 F HA 0.025 4.553 4.527 0.003 0.000 0.297 65 F C 2.635 178.434 175.800 -0.002 0.000 1.094 65 F CA 0.144 58.007 58.000 -0.229 0.000 1.290 65 F CB -0.047 38.673 39.000 -0.468 0.000 1.017 65 F HN 0.073 nan 8.300 nan 0.000 0.483 66 W N 0.691 122.080 121.300 0.147 0.000 2.321 66 W HA -0.236 4.428 4.660 0.007 0.000 0.306 66 W C 2.230 178.747 176.519 -0.003 0.000 1.217 66 W CA 1.209 58.615 57.345 0.102 0.000 1.257 66 W CB -0.799 28.640 29.460 -0.036 0.000 1.145 66 W HN 0.001 nan 8.180 nan 0.000 0.509 67 I N -0.389 120.265 120.570 0.139 0.000 2.142 67 I HA -0.266 3.908 4.170 0.005 0.000 0.240 67 I C 2.410 178.580 176.117 0.089 0.000 1.078 67 I CA 1.133 62.468 61.300 0.058 0.000 1.343 67 I CB -1.848 36.154 38.000 0.002 0.000 1.046 67 I HN -0.043 nan 8.210 nan 0.000 0.405 68 L N 0.947 122.231 121.223 0.101 0.000 2.017 68 L HA -0.150 4.193 4.340 0.005 0.000 0.208 68 L C 2.458 179.398 176.870 0.117 0.000 1.073 68 L CA 1.715 56.617 54.840 0.103 0.000 0.745 68 L CB -0.433 41.712 42.059 0.142 0.000 0.894 68 L HN 0.071 nan 8.230 nan 0.000 0.432 69 I N -0.684 119.980 120.570 0.156 0.000 2.208 69 I HA -0.259 3.914 4.170 0.005 0.000 0.245 69 I C 2.449 178.658 176.117 0.154 0.000 1.097 69 I CA 1.394 62.778 61.300 0.140 0.000 1.363 69 I CB -1.085 37.010 38.000 0.157 0.000 1.051 69 I HN 0.448 nan 8.210 nan 0.000 0.413 70 G N -0.130 108.771 108.800 0.168 0.000 2.418 70 G HA2 -0.256 3.707 3.960 0.005 0.000 0.217 70 G HA3 -0.256 3.707 3.960 0.005 0.000 0.217 70 G C 1.566 176.518 174.900 0.086 0.000 1.158 70 G CA 0.447 45.640 45.100 0.156 0.000 0.771 70 G HN 0.407 nan 8.290 nan 0.000 0.545 71 Q N -0.362 119.477 119.800 0.066 0.000 2.119 71 Q HA 0.064 4.407 4.340 0.005 0.000 0.201 71 Q C 2.590 178.610 176.000 0.032 0.000 0.972 71 Q CA 0.824 56.647 55.803 0.033 0.000 0.847 71 Q CB -0.133 28.625 28.738 0.033 0.000 0.903 71 Q HN 0.532 nan 8.270 nan 0.000 0.433 72 I N -0.172 120.432 120.570 0.058 0.000 2.286 72 I HA -0.281 3.892 4.170 0.005 0.000 0.245 72 I C 2.503 178.660 176.117 0.066 0.000 1.104 72 I CA 1.174 62.504 61.300 0.050 0.000 1.397 72 I CB -0.540 37.489 38.000 0.048 0.000 1.072 72 I HN 0.380 nan 8.210 nan 0.000 0.417 73 H N 0.972 120.030 119.070 -0.021 0.000 2.289 73 H HA -0.288 4.270 4.556 0.004 0.000 0.296 73 H C 1.873 177.150 175.328 -0.084 0.000 1.091 73 H CA 2.320 58.326 56.048 -0.071 0.000 1.274 73 H CB 0.019 29.765 29.762 -0.027 0.000 1.364 73 H HN 0.257 nan 8.280 nan 0.000 0.490 74 D N -0.012 120.246 120.400 -0.237 0.000 2.117 74 D HA -0.075 4.568 4.640 0.005 0.000 0.198 74 D C 2.343 178.629 176.300 -0.024 0.000 0.982 74 D CA 1.365 55.249 54.000 -0.194 0.000 0.828 74 D CB -0.317 40.385 40.800 -0.164 0.000 0.967 74 D HN 0.523 nan 8.370 nan 0.000 0.464 75 A N 0.362 123.174 122.820 -0.013 0.000 1.940 75 A HA -0.139 4.184 4.320 0.005 0.000 0.219 75 A C 2.301 179.895 177.584 0.017 0.000 1.176 75 A CA 0.905 52.948 52.037 0.010 0.000 0.631 75 A CB -0.845 18.161 19.000 0.011 0.000 0.814 75 A HN 0.404 nan 8.150 nan 0.000 0.446 76 L N -1.239 119.983 121.223 -0.002 0.000 2.017 76 L HA -0.202 4.141 4.340 0.005 0.000 0.208 76 L C 2.626 179.505 176.870 0.015 0.000 1.073 76 L CA 1.814 56.643 54.840 -0.017 0.000 0.745 76 L CB -0.668 41.354 42.059 -0.062 0.000 0.894 76 L HN 0.499 nan 8.230 nan 0.000 0.432 77 H N -0.070 119.029 119.070 0.049 0.000 2.353 77 H HA -0.198 4.361 4.556 0.006 0.000 0.298 77 H C 2.360 177.695 175.328 0.012 0.000 1.103 77 H CA 1.606 57.674 56.048 0.034 0.000 1.293 77 H CB -0.293 29.478 29.762 0.015 0.000 1.372 77 H HN 0.363 nan 8.280 nan 0.000 0.501 78 L N -0.214 121.085 121.223 0.127 0.000 2.017 78 L HA -0.141 4.202 4.340 0.005 0.000 0.208 78 L C 2.867 179.767 176.870 0.050 0.000 1.073 78 L CA 1.043 55.922 54.840 0.066 0.000 0.745 78 L CB -0.515 41.568 42.059 0.040 0.000 0.894 78 L HN 0.208 nan 8.230 nan 0.000 0.432 79 A N -0.048 122.799 122.820 0.044 0.000 1.969 79 A HA -0.213 4.110 4.320 0.005 0.000 0.218 79 A C 1.972 179.577 177.584 0.036 0.000 1.169 79 A CA 1.833 53.889 52.037 0.031 0.000 0.635 79 A CB -0.802 18.211 19.000 0.022 0.000 0.810 79 A HN 0.522 nan 8.150 nan 0.000 0.445 80 N N -0.601 118.131 118.700 0.053 0.000 2.289 80 N HA -0.136 4.607 4.740 0.005 0.000 0.184 80 N C 1.243 176.785 175.510 0.052 0.000 1.016 80 N CA 1.043 54.128 53.050 0.058 0.000 0.872 80 N CB -0.089 38.455 38.487 0.095 0.000 0.973 80 N HN 0.620 nan 8.380 nan 0.000 0.433 81 E N -0.413 119.818 120.200 0.052 0.000 2.502 81 E HA 0.053 4.406 4.350 0.005 0.000 0.194 81 E C 0.955 177.570 176.600 0.024 0.000 1.062 81 E CA 0.092 56.513 56.400 0.035 0.000 0.867 81 E CB 0.335 30.053 29.700 0.030 0.000 0.888 81 E HN 0.406 nan 8.360 nan 0.000 0.510 82 G N 2.084 110.898 108.800 0.024 0.000 2.159 82 G HA2 -0.323 3.640 3.960 0.005 0.000 0.256 82 G HA3 -0.323 3.640 3.960 0.005 0.000 0.256 82 G C 0.164 175.073 174.900 0.015 0.000 0.977 82 G CA 0.007 45.118 45.100 0.017 0.000 0.652 82 G HN 0.171 nan 8.290 nan 0.000 0.531 83 K N 1.136 121.547 120.400 0.018 0.000 2.187 83 K HA 0.453 4.776 4.320 0.005 0.000 0.242 83 K C 1.729 178.338 176.600 0.014 0.000 1.179 83 K CA -0.246 56.050 56.287 0.015 0.000 1.097 83 K CB 0.865 33.375 32.500 0.015 0.000 1.634 83 K HN 0.144 nan 8.250 nan 0.000 0.335 84 V N 1.664 121.585 119.914 0.012 0.000 2.295 84 V HA -0.284 3.839 4.120 0.005 0.000 0.246 84 V C 2.172 178.272 176.094 0.011 0.000 1.049 84 V CA 1.536 63.843 62.300 0.012 0.000 1.024 84 V CB -0.238 31.591 31.823 0.010 0.000 0.648 84 V HN 0.583 nan 8.190 nan 0.000 0.447 85 K N 0.047 120.452 120.400 0.009 0.000 2.032 85 K HA -0.201 4.122 4.320 0.005 0.000 0.209 85 K C 2.139 178.744 176.600 0.009 0.000 1.048 85 K CA 1.618 57.910 56.287 0.008 0.000 0.927 85 K CB -0.425 32.079 32.500 0.007 0.000 0.712 85 K HN 0.490 nan 8.250 nan 0.000 0.441 86 E N 0.779 120.985 120.200 0.009 0.000 2.023 86 E HA -0.148 4.205 4.350 0.005 0.000 0.196 86 E C 2.017 178.623 176.600 0.011 0.000 1.003 86 E CA 1.628 58.034 56.400 0.009 0.000 0.809 86 E CB -0.619 29.087 29.700 0.010 0.000 0.755 86 E HN 0.314 nan 8.360 nan 0.000 0.449 87 A N 0.874 123.703 122.820 0.014 0.000 1.892 87 A HA -0.345 3.979 4.320 0.005 0.000 0.218 87 A C 2.157 179.749 177.584 0.012 0.000 1.188 87 A CA 2.201 54.246 52.037 0.015 0.000 0.631 87 A CB -0.771 18.239 19.000 0.017 0.000 0.822 87 A HN 0.295 nan 8.150 nan 0.000 0.447 88 Q N -0.963 118.844 119.800 0.011 0.000 2.084 88 Q HA -0.103 4.240 4.340 0.005 0.000 0.202 88 Q C 2.441 178.447 176.000 0.010 0.000 0.978 88 Q CA 1.366 57.175 55.803 0.011 0.000 0.844 88 Q CB -0.389 28.355 28.738 0.010 0.000 0.898 88 Q HN 0.714 nan 8.270 nan 0.000 0.426 89 A N 1.028 123.854 122.820 0.009 0.000 1.902 89 A HA -0.131 4.192 4.320 0.005 0.000 0.217 89 A C 2.282 179.871 177.584 0.008 0.000 1.181 89 A CA 1.562 53.604 52.037 0.008 0.000 0.623 89 A CB -0.768 18.236 19.000 0.007 0.000 0.818 89 A HN 0.405 nan 8.150 nan 0.000 0.443 90 A N 0.010 122.835 122.820 0.008 0.000 1.877 90 A HA 0.134 4.457 4.320 0.005 0.000 0.216 90 A C 2.549 180.139 177.584 0.010 0.000 1.186 90 A CA 2.267 54.309 52.037 0.008 0.000 0.620 90 A CB -1.191 17.813 19.000 0.008 0.000 0.822 90 A HN 1.107 nan 8.150 nan 0.000 0.443 91 A N -0.496 122.331 122.820 0.011 0.000 1.873 91 A HA -0.234 4.089 4.320 0.005 0.000 0.218 91 A C 1.940 179.531 177.584 0.012 0.000 1.193 91 A CA 1.983 54.027 52.037 0.013 0.000 0.629 91 A CB -0.624 18.385 19.000 0.014 0.000 0.826 91 A HN 0.461 nan 8.150 nan 0.000 0.447 92 E N -0.121 120.085 120.200 0.011 0.000 2.086 92 E HA -0.259 4.094 4.350 0.005 0.000 0.200 92 E C 1.995 178.600 176.600 0.009 0.000 1.012 92 E CA 1.728 58.134 56.400 0.010 0.000 0.812 92 E CB -0.470 29.236 29.700 0.010 0.000 0.743 92 E HN 0.804 nan 8.360 nan 0.000 0.453 93 Q N -0.149 119.656 119.800 0.008 0.000 2.515 93 Q HA 0.013 4.356 4.340 0.005 0.000 0.212 93 Q C 2.082 178.086 176.000 0.006 0.000 0.970 93 Q CA 0.028 55.835 55.803 0.007 0.000 0.941 93 Q CB 0.035 28.777 28.738 0.007 0.000 0.998 93 Q HN 0.269 nan 8.270 nan 0.000 0.518 94 L N -0.234 120.993 121.223 0.007 0.000 2.179 94 L HA -0.139 4.204 4.340 0.005 0.000 0.208 94 L C 2.049 178.914 176.870 -0.009 0.000 1.096 94 L CA 0.921 55.764 54.840 0.005 0.000 0.779 94 L CB -0.183 41.883 42.059 0.012 0.000 0.922 94 L HN 0.117 nan 8.230 nan 0.000 0.443 95 K N -0.384 120.012 120.400 -0.006 0.000 2.074 95 K HA -0.216 4.107 4.320 0.005 0.000 0.209 95 K C 2.179 178.766 176.600 -0.022 0.000 1.048 95 K CA 1.722 58.000 56.287 -0.015 0.000 0.926 95 K CB -0.445 32.056 32.500 0.002 0.000 0.713 95 K HN 0.365 nan 8.250 nan 0.000 0.444 96 C N 0.410 119.704 119.300 -0.010 0.000 2.398 96 C HA -0.138 4.325 4.460 0.005 0.000 0.279 96 C C 2.626 177.605 174.990 -0.018 0.000 1.250 96 C CA 1.209 60.222 59.018 -0.007 0.000 1.786 96 C CB -0.934 26.807 27.740 0.001 0.000 2.018 96 C HN 0.544 nan 8.230 nan 0.000 0.494 97 T N -0.963 113.576 114.554 -0.026 0.000 2.983 97 T HA -0.056 4.297 4.350 0.005 0.000 0.250 97 T C 1.854 176.493 174.700 -0.102 0.000 1.037 97 T CA 1.292 63.368 62.100 -0.040 0.000 1.142 97 T CB -0.298 68.558 68.868 -0.019 0.000 0.876 97 T HN 0.583 nan 8.240 nan 0.000 0.455 98 C N 2.405 121.624 119.300 -0.134 0.000 2.413 98 C HA -0.120 4.343 4.460 0.005 0.000 0.278 98 C C 2.640 177.366 174.990 -0.441 0.000 1.224 98 C CA 0.831 59.667 59.018 -0.303 0.000 1.732 98 C CB -1.480 26.120 27.740 -0.232 0.000 2.050 98 C HN 0.654 nan 8.230 nan 0.000 0.463 99 N N 1.284 119.862 118.700 -0.204 0.000 2.149 99 N HA -0.145 4.598 4.740 0.005 0.000 0.188 99 N C 1.881 177.372 175.510 -0.032 0.000 1.019 99 N CA 1.259 54.267 53.050 -0.069 0.000 0.857 99 N CB -0.257 38.228 38.487 -0.003 0.000 0.997 99 N HN 0.572 nan 8.380 nan 0.000 0.426 100 A N 0.971 123.762 122.820 -0.049 0.000 1.865 100 A HA -0.242 4.081 4.320 0.005 0.000 0.217 100 A C 2.603 180.184 177.584 -0.005 0.000 1.191 100 A CA 1.466 53.491 52.037 -0.019 0.000 0.623 100 A CB -1.334 17.659 19.000 -0.012 0.000 0.826 100 A HN 0.557 nan 8.150 nan 0.000 0.444 101 C N -0.844 118.444 119.300 -0.021 0.000 2.432 101 C HA -0.141 4.322 4.460 0.005 0.000 0.277 101 C C 2.553 177.650 174.990 0.178 0.000 1.249 101 C CA 1.456 60.519 59.018 0.076 0.000 1.725 101 C CB -1.732 25.979 27.740 -0.049 0.000 2.028 101 C HN 0.740 nan 8.230 nan 0.000 0.477 102 H N -0.797 118.307 119.070 0.058 0.000 2.289 102 H HA -0.187 4.373 4.556 0.006 0.000 0.296 102 H C 1.347 176.680 175.328 0.008 0.000 1.091 102 H CA 1.533 57.613 56.048 0.053 0.000 1.274 102 H CB -0.214 29.572 29.762 0.040 0.000 1.364 102 H HN 0.401 nan 8.280 nan 0.000 0.490 103 Q N 0.402 120.271 119.800 0.116 0.000 2.271 103 Q HA 0.008 4.351 4.340 0.005 0.000 0.206 103 Q C 0.973 176.931 176.000 -0.069 0.000 0.860 103 Q CA 0.627 56.441 55.803 0.019 0.000 0.991 103 Q CB 0.125 28.868 28.738 0.008 0.000 1.232 103 Q HN 0.400 nan 8.270 nan 0.000 0.410 104 K N -2.357 117.974 120.400 -0.116 0.000 2.907 104 K HA 0.037 4.360 4.320 0.005 0.000 0.175 104 K C -0.046 176.245 176.600 -0.514 0.000 1.860 104 K CA 0.250 56.301 56.287 -0.392 0.000 1.404 104 K CB 0.348 32.486 32.500 -0.603 0.000 2.100 104 K HN 0.223 nan 8.250 nan 0.000 0.616 105 Y N 0.905 121.255 120.300 0.083 0.000 2.499 105 Y HA 0.373 4.925 4.550 0.003 0.000 0.253 105 Y C 0.822 176.743 175.900 0.035 0.000 1.105 105 Y CA -0.738 57.392 58.100 0.050 0.000 1.240 105 Y CB 0.658 39.179 38.460 0.102 0.000 1.289 105 Y HN -0.085 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.611 120.500 0.185 0.000 2.786 106 R HA 0.000 4.343 4.340 0.005 0.000 0.208 106 R CA 0.000 56.151 56.100 0.085 0.000 0.921 106 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535