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_D 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N -0.383 120.020 120.400 0.004 0.000 2.451 2 D HA 0.473 5.114 4.640 0.000 0.000 0.259 2 D C 1.187 177.499 176.300 0.020 0.000 1.201 2 D CA -0.518 53.486 54.000 0.007 0.000 1.028 2 D CB 0.186 40.990 40.800 0.006 0.000 1.095 2 D HN 0.376 nan 8.370 nan 0.000 0.539 3 L N -0.506 120.737 121.223 0.034 0.000 2.017 3 L HA -0.186 4.154 4.340 0.000 0.000 0.208 3 L C 2.302 179.219 176.870 0.079 0.000 1.073 3 L CA 1.600 56.485 54.840 0.074 0.000 0.745 3 L CB -0.389 41.736 42.059 0.110 0.000 0.894 3 L HN 0.464 nan 8.230 nan 0.000 0.432 4 E N -0.019 120.214 120.200 0.056 0.000 2.048 4 E HA -0.297 4.053 4.350 0.000 0.000 0.202 4 E C 1.732 178.361 176.600 0.047 0.000 1.021 4 E CA 1.968 58.397 56.400 0.048 0.000 0.825 4 E CB -0.258 29.459 29.700 0.028 0.000 0.756 4 E HN 0.514 nan 8.360 nan 0.000 0.454 5 D N 0.385 120.806 120.400 0.035 0.000 2.104 5 D HA -0.135 4.505 4.640 0.000 0.000 0.194 5 D C 1.703 178.026 176.300 0.039 0.000 0.994 5 D CA 0.798 54.816 54.000 0.030 0.000 0.830 5 D CB -0.411 40.400 40.800 0.020 0.000 0.959 5 D HN 0.086 nan 8.370 nan 0.000 0.452 6 N N -0.095 118.630 118.700 0.041 0.000 2.149 6 N HA -0.121 4.619 4.740 0.000 0.000 0.188 6 N C 1.694 177.252 175.510 0.080 0.000 1.019 6 N CA 0.770 53.848 53.050 0.046 0.000 0.857 6 N CB -0.135 38.368 38.487 0.027 0.000 0.997 6 N HN 0.202 nan 8.380 nan 0.000 0.426 7 M N 1.127 120.789 119.600 0.103 0.000 2.175 7 M HA -0.033 4.447 4.480 0.000 0.000 0.264 7 M C 1.781 178.136 176.300 0.092 0.000 1.063 7 M CA 1.015 56.392 55.300 0.128 0.000 1.119 7 M CB -0.766 31.921 32.600 0.144 0.000 1.377 7 M HN 0.171 nan 8.290 nan 0.000 0.415 8 E N -0.303 119.936 120.200 0.065 0.000 2.047 8 E HA -0.127 4.223 4.350 0.000 0.000 0.191 8 E C 1.936 178.564 176.600 0.048 0.000 0.987 8 E CA 1.746 58.175 56.400 0.049 0.000 0.799 8 E CB -0.251 29.470 29.700 0.035 0.000 0.752 8 E HN 0.472 nan 8.360 nan 0.000 0.449 9 T N 2.014 116.595 114.554 0.045 0.000 2.720 9 T HA -0.163 4.187 4.350 0.000 0.000 0.268 9 T C 1.868 176.597 174.700 0.048 0.000 1.037 9 T CA 0.824 62.947 62.100 0.040 0.000 1.144 9 T CB -0.189 68.700 68.868 0.034 0.000 0.864 9 T HN -0.027 nan 8.240 nan 0.000 0.444 10 L N 1.581 122.843 121.223 0.066 0.000 2.056 10 L HA 0.032 4.372 4.340 0.000 0.000 0.207 10 L C 2.272 179.183 176.870 0.069 0.000 1.078 10 L CA 1.513 56.398 54.840 0.076 0.000 0.749 10 L CB -1.182 40.943 42.059 0.109 0.000 0.901 10 L HN 0.220 nan 8.230 nan 0.000 0.433 11 N N -0.688 118.055 118.700 0.072 0.000 2.142 11 N HA -0.171 4.569 4.740 0.000 0.000 0.186 11 N C 1.472 177.010 175.510 0.046 0.000 1.023 11 N CA 1.294 54.382 53.050 0.063 0.000 0.852 11 N CB 0.023 38.548 38.487 0.063 0.000 0.998 11 N HN 0.223 nan 8.380 nan 0.000 0.424 12 D N -0.269 120.155 120.400 0.040 0.000 2.097 12 D HA -0.089 4.551 4.640 0.000 0.000 0.195 12 D C 1.371 177.688 176.300 0.029 0.000 0.989 12 D CA 1.119 55.137 54.000 0.031 0.000 0.827 12 D CB -0.532 40.284 40.800 0.027 0.000 0.966 12 D HN 0.383 nan 8.370 nan 0.000 0.456 13 N N -0.131 118.588 118.700 0.031 0.000 2.354 13 N HA -0.044 4.696 4.740 0.000 0.000 0.179 13 N C 1.570 177.097 175.510 0.029 0.000 1.021 13 N CA 0.090 53.156 53.050 0.027 0.000 0.887 13 N CB -0.048 38.455 38.487 0.027 0.000 0.974 13 N HN 0.044 nan 8.380 nan 0.000 0.437 14 L N 1.500 122.744 121.223 0.034 0.000 2.012 14 L HA -0.138 4.202 4.340 0.000 0.000 0.210 14 L C 1.542 178.428 176.870 0.028 0.000 1.073 14 L CA 1.822 56.682 54.840 0.033 0.000 0.748 14 L CB -0.353 41.730 42.059 0.040 0.000 0.891 14 L HN 0.022 nan 8.230 nan 0.000 0.431 15 K N -1.022 119.395 120.400 0.028 0.000 2.057 15 K HA -0.105 4.215 4.320 0.000 0.000 0.207 15 K C 1.941 178.553 176.600 0.020 0.000 1.049 15 K CA 1.518 57.819 56.287 0.023 0.000 0.931 15 K CB -0.406 32.108 32.500 0.023 0.000 0.714 15 K HN 0.283 nan 8.250 nan 0.000 0.440 16 V N 2.017 121.943 119.914 0.020 0.000 2.392 16 V HA -0.254 3.866 4.120 0.000 0.000 0.249 16 V C 2.166 178.270 176.094 0.016 0.000 1.059 16 V CA 1.652 63.962 62.300 0.017 0.000 1.051 16 V CB -0.492 31.340 31.823 0.016 0.000 0.658 16 V HN 0.282 nan 8.190 nan 0.000 0.455 17 I N -0.201 120.380 120.570 0.018 0.000 2.252 17 I HA -0.209 3.961 4.170 0.000 0.000 0.245 17 I C 2.544 178.670 176.117 0.016 0.000 1.102 17 I CA 1.492 62.802 61.300 0.017 0.000 1.385 17 I CB -0.476 37.535 38.000 0.018 0.000 1.064 17 I HN 0.376 nan 8.210 nan 0.000 0.414 18 E N 1.255 121.465 120.200 0.017 0.000 2.085 18 E HA -0.228 4.122 4.350 0.000 0.000 0.194 18 E C 1.403 178.011 176.600 0.013 0.000 0.994 18 E CA 1.211 57.620 56.400 0.015 0.000 0.801 18 E CB -0.088 29.622 29.700 0.017 0.000 0.743 18 E HN 0.481 nan 8.360 nan 0.000 0.453 19 K N 0.388 120.796 120.400 0.013 0.000 2.493 19 K HA 0.287 4.608 4.320 0.000 0.000 0.207 19 K C -0.157 176.449 176.600 0.011 0.000 1.033 19 K CA -0.392 55.902 56.287 0.011 0.000 1.161 19 K CB 1.075 33.581 32.500 0.011 0.000 0.873 19 K HN -0.009 nan 8.250 nan 0.000 0.491 20 A N 1.327 124.154 122.820 0.011 0.000 2.445 20 A HA 0.033 4.353 4.320 0.000 0.000 0.242 20 A C 0.299 177.888 177.584 0.009 0.000 1.075 20 A CA -0.149 51.895 52.037 0.011 0.000 0.777 20 A CB 0.325 19.332 19.000 0.011 0.000 1.013 20 A HN 0.156 nan 8.150 nan 0.000 0.493 21 D N 0.420 120.825 120.400 0.009 0.000 2.414 21 D HA 0.008 4.648 4.640 0.000 0.000 0.237 21 D C 0.333 176.638 176.300 0.008 0.000 0.975 21 D CA 1.274 55.279 54.000 0.008 0.000 0.917 21 D CB -0.036 40.769 40.800 0.007 0.000 1.061 21 D HN 0.822 nan 8.370 nan 0.000 0.480 22 N N -0.345 118.360 118.700 0.008 0.000 2.563 22 N HA 0.468 5.208 4.740 0.000 0.000 0.288 22 N C 0.484 176.000 175.510 0.010 0.000 1.246 22 N CA -0.482 52.573 53.050 0.008 0.000 0.946 22 N CB 1.151 39.643 38.487 0.008 0.000 1.213 22 N HN -0.124 nan 8.380 nan 0.000 0.578 23 A N -0.237 122.589 122.820 0.010 0.000 1.929 23 A HA 0.127 4.447 4.320 0.000 0.000 0.216 23 A C 2.152 179.743 177.584 0.011 0.000 1.176 23 A CA 1.438 53.482 52.037 0.012 0.000 0.628 23 A CB -1.569 17.438 19.000 0.013 0.000 0.816 23 A HN 0.811 nan 8.150 nan 0.000 0.444 24 A N -0.105 122.721 122.820 0.010 0.000 1.903 24 A HA -0.316 4.004 4.320 0.000 0.000 0.219 24 A C 2.124 179.713 177.584 0.009 0.000 1.191 24 A CA 1.996 54.038 52.037 0.009 0.000 0.638 24 A CB -0.727 18.277 19.000 0.008 0.000 0.823 24 A HN 0.689 nan 8.150 nan 0.000 0.451 25 Q N -0.641 119.165 119.800 0.009 0.000 2.020 25 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 25 Q C 2.214 178.220 176.000 0.010 0.000 0.982 25 Q CA 1.750 57.558 55.803 0.009 0.000 0.838 25 Q CB -0.540 28.204 28.738 0.010 0.000 0.899 25 Q HN 0.507 nan 8.270 nan 0.000 0.423 26 V N 1.431 121.352 119.914 0.011 0.000 2.252 26 V HA -0.328 3.792 4.120 0.000 0.000 0.249 26 V C 2.102 178.203 176.094 0.011 0.000 1.056 26 V CA 2.223 64.530 62.300 0.012 0.000 1.022 26 V CB -0.592 31.239 31.823 0.013 0.000 0.641 26 V HN 0.271 nan 8.190 nan 0.000 0.445 27 K N 0.172 120.577 120.400 0.009 0.000 2.001 27 K HA -0.248 4.073 4.320 0.000 0.000 0.214 27 K C 2.037 178.639 176.600 0.004 0.000 1.050 27 K CA 2.118 58.409 56.287 0.006 0.000 0.934 27 K CB -0.699 31.805 32.500 0.007 0.000 0.718 27 K HN 0.471 nan 8.250 nan 0.000 0.443 28 D N -0.074 120.329 120.400 0.006 0.000 2.149 28 D HA -0.191 4.449 4.640 0.000 0.000 0.194 28 D C 1.683 177.987 176.300 0.007 0.000 1.001 28 D CA 1.690 55.693 54.000 0.005 0.000 0.849 28 D CB -0.209 40.594 40.800 0.006 0.000 0.939 28 D HN 0.254 nan 8.370 nan 0.000 0.449 29 A N -0.045 122.781 122.820 0.010 0.000 1.877 29 A HA -0.104 4.216 4.320 0.000 0.000 0.216 29 A C 2.549 180.142 177.584 0.015 0.000 1.186 29 A CA 1.322 53.367 52.037 0.014 0.000 0.620 29 A CB -0.864 18.145 19.000 0.016 0.000 0.822 29 A HN 0.357 nan 8.150 nan 0.000 0.443 30 L N -0.852 120.378 121.223 0.013 0.000 2.017 30 L HA -0.175 4.165 4.340 0.000 0.000 0.208 30 L C 2.811 179.686 176.870 0.009 0.000 1.073 30 L CA 1.806 56.654 54.840 0.013 0.000 0.745 30 L CB -1.051 41.013 42.059 0.009 0.000 0.894 30 L HN 0.329 nan 8.230 nan 0.000 0.432 31 T N -0.296 114.259 114.554 0.001 0.000 2.699 31 T HA -0.237 4.113 4.350 0.000 0.000 0.268 31 T C 1.909 176.609 174.700 -0.000 0.000 1.036 31 T CA 1.538 63.635 62.100 -0.005 0.000 1.147 31 T CB -0.130 68.734 68.868 -0.008 0.000 0.862 31 T HN 0.300 nan 8.240 nan 0.000 0.446 32 K N 0.436 120.840 120.400 0.006 0.000 2.097 32 K HA 0.109 4.429 4.320 0.000 0.000 0.205 32 K C 2.365 178.974 176.600 0.017 0.000 1.050 32 K CA 1.041 57.334 56.287 0.009 0.000 0.938 32 K CB -0.172 32.335 32.500 0.012 0.000 0.718 32 K HN 0.368 nan 8.250 nan 0.000 0.442 33 M N 0.345 119.959 119.600 0.024 0.000 2.175 33 M HA -0.106 4.374 4.480 0.000 0.000 0.264 33 M C 2.430 178.753 176.300 0.038 0.000 1.063 33 M CA 1.344 56.666 55.300 0.037 0.000 1.119 33 M CB -0.391 32.235 32.600 0.043 0.000 1.377 33 M HN 0.183 nan 8.290 nan 0.000 0.415 34 A N 0.882 123.716 122.820 0.024 0.000 1.865 34 A HA -0.101 4.220 4.320 0.000 0.000 0.217 34 A C 2.421 180.008 177.584 0.005 0.000 1.191 34 A CA 2.154 54.200 52.037 0.016 0.000 0.623 34 A CB -1.041 17.956 19.000 -0.005 0.000 0.826 34 A HN 0.489 nan 8.150 nan 0.000 0.444 35 A N -0.435 122.383 122.820 -0.003 0.000 1.933 35 A HA 0.188 4.508 4.320 0.000 0.000 0.218 35 A C 2.460 180.038 177.584 -0.011 0.000 1.175 35 A CA 2.029 54.059 52.037 -0.012 0.000 0.628 35 A CB -0.901 18.093 19.000 -0.011 0.000 0.814 35 A HN 1.069 nan 8.150 nan 0.000 0.444 36 A N -0.212 122.609 122.820 0.003 0.000 1.930 36 A HA 0.221 4.541 4.320 0.000 0.000 0.217 36 A C 2.467 180.038 177.584 -0.021 0.000 1.175 36 A CA 1.865 53.904 52.037 0.003 0.000 0.627 36 A CB -0.868 18.150 19.000 0.030 0.000 0.815 36 A HN 0.966 nan 8.150 nan 0.000 0.443 37 A N -0.094 122.729 122.820 0.005 0.000 1.898 37 A HA 0.224 4.544 4.320 0.000 0.000 0.216 37 A C 2.504 180.013 177.584 -0.126 0.000 1.181 37 A CA 1.892 53.919 52.037 -0.017 0.000 0.620 37 A CB -1.014 18.067 19.000 0.136 0.000 0.819 37 A HN 0.992 nan 8.150 nan 0.000 0.442 38 A N 0.049 122.840 122.820 -0.049 0.000 1.883 38 A HA -0.240 4.080 4.320 0.000 0.000 0.217 38 A C 1.839 179.394 177.584 -0.048 0.000 1.186 38 A CA 2.246 54.254 52.037 -0.048 0.000 0.624 38 A CB -0.844 18.124 19.000 -0.054 0.000 0.822 38 A HN 0.528 nan 8.150 nan 0.000 0.444 39 D N -0.422 119.941 120.400 -0.062 0.000 2.182 39 D HA -0.026 4.614 4.640 0.000 0.000 0.201 39 D C 1.859 178.100 176.300 -0.097 0.000 0.986 39 D CA 1.368 55.337 54.000 -0.052 0.000 0.847 39 D CB -0.143 40.633 40.800 -0.039 0.000 0.942 39 D HN 0.373 nan 8.370 nan 0.000 0.467 40 A N 0.076 122.754 122.820 -0.236 0.000 2.168 40 A HA -0.093 4.227 4.320 0.000 0.000 0.215 40 A C 1.987 179.253 177.584 -0.530 0.000 1.152 40 A CA 0.456 52.248 52.037 -0.409 0.000 0.716 40 A CB -1.179 17.417 19.000 -0.674 0.000 0.794 40 A HN 0.590 nan 8.150 nan 0.000 0.465 41 W N 1.887 122.834 121.300 -0.588 0.000 2.302 41 W HA -0.274 4.386 4.660 -0.000 0.000 0.320 41 W C 1.715 178.120 176.519 -0.191 0.000 1.241 41 W CA 2.411 59.507 57.345 -0.416 0.000 1.264 41 W CB -0.417 28.884 29.460 -0.265 0.000 1.154 41 W HN 0.509 nan 8.180 nan 0.000 0.483 42 S N 0.014 115.678 115.700 -0.061 0.000 2.743 42 S HA 0.446 4.916 4.470 0.000 0.000 0.230 42 S C 0.270 174.812 174.600 -0.097 0.000 0.950 42 S CA 0.053 58.198 58.200 -0.093 0.000 0.976 42 S CB -0.523 62.705 63.200 0.047 0.000 0.779 42 S HN 0.290 nan 8.310 nan 0.000 0.487 43 A N 1.425 124.192 122.820 -0.088 0.000 2.316 43 A HA 0.635 4.955 4.320 0.000 0.000 0.284 43 A C 0.296 177.845 177.584 -0.058 0.000 1.115 43 A CA -0.408 51.611 52.037 -0.030 0.000 0.812 43 A CB 0.749 19.770 19.000 0.035 0.000 1.064 43 A HN 0.428 nan 8.150 nan 0.000 0.489 44 T N 3.728 118.202 114.554 -0.133 0.000 2.788 44 T HA 0.581 4.931 4.350 0.000 0.000 0.296 44 T C -2.439 172.090 174.700 -0.284 0.000 1.009 44 T CA -1.827 60.114 62.100 -0.266 0.000 0.949 44 T CB 0.670 69.417 68.868 -0.201 0.000 0.946 44 T HN 0.544 nan 8.240 nan 0.000 0.453 45 P HA 0.288 nan 4.420 nan 0.000 0.272 45 P C -2.214 174.937 177.300 -0.248 0.000 1.223 45 P CA -1.333 61.548 63.100 -0.364 0.000 0.784 45 P CB 0.813 32.118 31.700 -0.659 0.000 0.923 46 P HA -0.197 nan 4.420 nan 0.000 0.216 46 P C 1.414 178.665 177.300 -0.081 0.000 1.167 46 P CA 2.126 65.177 63.100 -0.082 0.000 0.914 46 P CB -0.153 31.523 31.700 -0.040 0.000 0.793 47 K N -0.937 119.428 120.400 -0.058 0.000 2.360 47 K HA -0.083 4.237 4.320 0.000 0.000 0.201 47 K C 1.333 177.902 176.600 -0.051 0.000 1.046 47 K CA 0.912 57.183 56.287 -0.027 0.000 0.940 47 K CB -0.407 32.116 32.500 0.038 0.000 0.748 47 K HN 0.281 nan 8.250 nan 0.000 0.465 48 L N -0.125 121.016 121.223 -0.137 0.000 2.857 48 L HA 0.123 4.463 4.340 0.000 0.000 0.249 48 L C 1.021 177.798 176.870 -0.155 0.000 1.172 48 L CA -0.082 54.662 54.840 -0.160 0.000 0.980 48 L CB 0.182 42.062 42.059 -0.298 0.000 1.299 48 L HN 0.048 nan 8.230 nan 0.000 0.535 49 E N 1.164 121.288 120.200 -0.127 0.000 2.396 49 E HA -0.199 4.151 4.350 0.000 0.000 0.200 49 E C 0.814 177.366 176.600 -0.080 0.000 1.023 49 E CA 1.156 57.492 56.400 -0.105 0.000 0.857 49 E CB 0.082 29.733 29.700 -0.082 0.000 0.775 49 E HN 0.559 nan 8.360 nan 0.000 0.525 50 D N -0.008 120.351 120.400 -0.069 0.000 2.368 50 D HA 0.014 4.654 4.640 0.000 0.000 0.218 50 D C 0.156 176.425 176.300 -0.051 0.000 1.112 50 D CA 0.023 53.993 54.000 -0.050 0.000 0.834 50 D CB 0.348 41.127 40.800 -0.036 0.000 0.953 50 D HN -0.150 nan 8.370 nan 0.000 0.505 51 K N 0.752 121.109 120.400 -0.072 0.000 2.267 51 K HA 0.370 4.691 4.320 0.000 0.000 0.246 51 K C 0.231 176.779 176.600 -0.086 0.000 0.954 51 K CA -0.607 55.636 56.287 -0.072 0.000 0.824 51 K CB 2.135 34.584 32.500 -0.085 0.000 1.167 51 K HN 0.100 nan 8.250 nan 0.000 0.431 52 S N 0.380 116.037 115.700 -0.072 0.000 2.652 52 S HA 0.338 4.808 4.470 0.000 0.000 0.270 52 S C -2.124 172.408 174.600 -0.112 0.000 1.243 52 S CA -1.165 56.990 58.200 -0.074 0.000 0.999 52 S CB 1.022 64.195 63.200 -0.044 0.000 0.973 52 S HN 0.244 nan 8.310 nan 0.000 0.544 53 P HA 0.199 nan 4.420 nan 0.000 0.263 53 P C -0.456 176.729 177.300 -0.193 0.000 1.386 53 P CA 0.503 63.506 63.100 -0.162 0.000 0.797 53 P CB -0.147 31.485 31.700 -0.113 0.000 1.381 54 D N -2.464 117.849 120.400 -0.145 0.000 2.538 54 D HA 0.032 4.672 4.640 0.000 0.000 0.241 54 D C 0.209 176.523 176.300 0.023 0.000 1.297 54 D CA 0.232 54.203 54.000 -0.049 0.000 0.804 54 D CB 0.466 41.297 40.800 0.052 0.000 1.122 54 D HN 0.165 nan 8.370 nan 0.000 0.519 55 S N 0.829 116.483 115.700 -0.076 0.000 2.617 55 S HA 0.321 4.791 4.470 0.000 0.000 0.269 55 S C -1.846 172.804 174.600 0.083 0.000 1.292 55 S CA -0.892 57.314 58.200 0.011 0.000 1.010 55 S CB 2.102 65.285 63.200 -0.029 0.000 0.944 55 S HN -0.274 nan 8.310 nan 0.000 0.536 56 P HA -0.076 nan 4.420 nan 0.000 0.216 56 P C 0.933 178.308 177.300 0.125 0.000 1.150 56 P CA 1.139 64.343 63.100 0.173 0.000 0.837 56 P CB 0.014 31.779 31.700 0.109 0.000 0.786 57 E N -1.408 118.834 120.200 0.071 0.000 2.110 57 E HA -0.123 4.227 4.350 0.000 0.000 0.193 57 E C 1.939 178.508 176.600 -0.053 0.000 0.988 57 E CA 1.170 57.613 56.400 0.072 0.000 0.804 57 E CB -0.696 29.041 29.700 0.060 0.000 0.745 57 E HN 0.145 nan 8.360 nan 0.000 0.458 58 M N -0.413 119.108 119.600 -0.132 0.000 2.254 58 M HA -0.052 4.428 4.480 0.000 0.000 0.265 58 M C 1.540 177.710 176.300 -0.218 0.000 1.066 58 M CA 1.537 56.702 55.300 -0.226 0.000 1.123 58 M CB -0.681 31.730 32.600 -0.315 0.000 1.388 58 M HN 0.261 nan 8.290 nan 0.000 0.425 59 H N -0.779 118.257 119.070 -0.056 0.000 2.395 59 H HA -0.089 4.468 4.556 0.000 0.000 0.299 59 H C 2.005 177.320 175.328 -0.023 0.000 1.070 59 H CA 1.306 57.324 56.048 -0.050 0.000 1.356 59 H CB 0.222 29.994 29.762 0.017 0.000 1.401 59 H HN 0.351 nan 8.280 nan 0.000 0.524 60 D N 0.063 120.539 120.400 0.128 0.000 2.149 60 D HA -0.158 4.482 4.640 0.000 0.000 0.201 60 D C 1.917 178.249 176.300 0.052 0.000 0.972 60 D CA 0.591 54.669 54.000 0.130 0.000 0.835 60 D CB -0.008 40.922 40.800 0.215 0.000 0.966 60 D HN 0.256 nan 8.370 nan 0.000 0.476 61 F N 2.114 121.887 119.950 -0.294 0.000 2.102 61 F HA -0.106 4.421 4.527 0.000 0.000 0.298 61 F C 2.497 178.083 175.800 -0.356 0.000 1.105 61 F CA 1.422 59.097 58.000 -0.541 0.000 1.239 61 F CB -0.135 38.406 39.000 -0.764 0.000 0.991 61 F HN -0.184 nan 8.300 nan 0.000 0.474 62 R N -0.987 119.276 120.500 -0.395 0.000 2.075 62 R HA -0.191 4.150 4.340 0.000 0.000 0.232 62 R C 2.444 178.451 176.300 -0.489 0.000 1.126 62 R CA 1.272 56.963 56.100 -0.682 0.000 0.963 62 R CB -1.068 28.560 30.300 -1.119 0.000 0.858 62 R HN 0.448 nan 8.270 nan 0.000 0.435 63 H N 0.461 119.348 119.070 -0.304 0.000 2.460 63 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 63 H C 1.797 177.144 175.328 0.031 0.000 1.103 63 H CA 1.717 57.781 56.048 0.027 0.000 1.292 63 H CB -0.057 29.802 29.762 0.163 0.000 1.376 63 H HN 0.303 nan 8.280 nan 0.000 0.531 64 G N -0.455 108.286 108.800 -0.099 0.000 2.450 64 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 64 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 64 G C 1.547 176.252 174.900 -0.325 0.000 1.130 64 G CA 0.572 45.518 45.100 -0.256 0.000 0.760 64 G HN 0.400 nan 8.290 nan 0.000 0.557 65 F N -1.100 118.753 119.950 -0.162 0.000 2.293 65 F HA 0.134 4.661 4.527 0.001 0.000 0.297 65 F C 2.463 178.367 175.800 0.173 0.000 1.089 65 F CA 0.043 58.034 58.000 -0.015 0.000 1.377 65 F CB -0.030 38.978 39.000 0.014 0.000 1.051 65 F HN 0.044 nan 8.300 nan 0.000 0.511 66 W N 0.864 122.328 121.300 0.274 0.000 2.338 66 W HA -0.180 4.480 4.660 -0.000 0.000 0.304 66 W C 2.274 178.780 176.519 -0.021 0.000 1.212 66 W CA 1.106 58.506 57.345 0.093 0.000 1.264 66 W CB -1.211 28.238 29.460 -0.019 0.000 1.142 66 W HN 0.066 nan 8.180 nan 0.000 0.512 67 I N -0.536 120.113 120.570 0.132 0.000 2.179 67 I HA -0.323 3.847 4.170 0.000 0.000 0.242 67 I C 2.423 178.585 176.117 0.074 0.000 1.088 67 I CA 1.082 62.414 61.300 0.053 0.000 1.357 67 I CB -0.902 37.104 38.000 0.011 0.000 1.051 67 I HN -0.128 nan 8.210 nan 0.000 0.409 68 L N 0.893 122.162 121.223 0.078 0.000 2.046 68 L HA -0.177 4.163 4.340 0.000 0.000 0.208 68 L C 2.304 179.246 176.870 0.121 0.000 1.077 68 L CA 1.832 56.721 54.840 0.083 0.000 0.747 68 L CB -0.378 41.735 42.059 0.090 0.000 0.896 68 L HN 0.109 nan 8.230 nan 0.000 0.432 69 I N -0.780 119.893 120.570 0.172 0.000 2.286 69 I HA -0.222 3.948 4.170 0.000 0.000 0.248 69 I C 2.377 178.572 176.117 0.130 0.000 1.115 69 I CA 1.310 62.698 61.300 0.148 0.000 1.392 69 I CB -0.872 37.231 38.000 0.171 0.000 1.065 69 I HN 0.419 nan 8.210 nan 0.000 0.418 70 G N -0.273 108.606 108.800 0.132 0.000 2.422 70 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 70 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 70 G C 1.547 176.514 174.900 0.113 0.000 1.140 70 G CA 0.269 45.453 45.100 0.139 0.000 0.775 70 G HN 0.410 nan 8.290 nan 0.000 0.545 71 Q N -0.448 119.400 119.800 0.080 0.000 2.230 71 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 71 Q C 2.438 178.470 176.000 0.053 0.000 0.963 71 Q CA 0.453 56.286 55.803 0.050 0.000 0.866 71 Q CB -0.001 28.760 28.738 0.038 0.000 0.931 71 Q HN 0.522 nan 8.270 nan 0.000 0.452 72 I N -0.236 120.379 120.570 0.075 0.000 2.406 72 I HA -0.240 3.930 4.170 0.000 0.000 0.249 72 I C 2.446 178.608 176.117 0.076 0.000 1.122 72 I CA 0.915 62.252 61.300 0.063 0.000 1.431 72 I CB -0.357 37.680 38.000 0.062 0.000 1.087 72 I HN 0.321 nan 8.210 nan 0.000 0.424 73 H N 0.800 119.852 119.070 -0.030 0.000 2.319 73 H HA -0.271 4.285 4.556 0.000 0.000 0.299 73 H C 1.803 177.081 175.328 -0.083 0.000 1.092 73 H CA 2.219 58.218 56.048 -0.081 0.000 1.302 73 H CB 0.143 29.883 29.762 -0.037 0.000 1.373 73 H HN 0.286 nan 8.280 nan 0.000 0.497 74 D N -0.244 120.105 120.400 -0.086 0.000 2.117 74 D HA -0.059 4.581 4.640 0.000 0.000 0.198 74 D C 2.339 178.636 176.300 -0.004 0.000 0.982 74 D CA 1.214 55.160 54.000 -0.089 0.000 0.828 74 D CB -0.191 40.566 40.800 -0.071 0.000 0.967 74 D HN 0.502 nan 8.370 nan 0.000 0.464 75 A N 0.154 122.977 122.820 0.005 0.000 1.908 75 A HA -0.161 4.159 4.320 0.000 0.000 0.218 75 A C 2.086 179.678 177.584 0.012 0.000 1.181 75 A CA 1.206 53.252 52.037 0.014 0.000 0.627 75 A CB -0.892 18.119 19.000 0.018 0.000 0.818 75 A HN 0.375 nan 8.150 nan 0.000 0.445 76 L N -0.997 120.219 121.223 -0.012 0.000 2.131 76 L HA -0.148 4.192 4.340 0.000 0.000 0.210 76 L C 2.333 179.192 176.870 -0.019 0.000 1.092 76 L CA 1.987 56.807 54.840 -0.033 0.000 0.759 76 L CB -0.706 41.311 42.059 -0.069 0.000 0.903 76 L HN 0.492 nan 8.230 nan 0.000 0.435 77 H N -0.500 118.586 119.070 0.026 0.000 2.293 77 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 77 H C 2.333 177.660 175.328 -0.002 0.000 1.082 77 H CA 2.030 58.083 56.048 0.009 0.000 1.308 77 H CB -0.366 29.378 29.762 -0.030 0.000 1.375 77 H HN 0.322 nan 8.280 nan 0.000 0.495 78 L N 0.087 121.385 121.223 0.124 0.000 2.042 78 L HA -0.191 4.149 4.340 0.000 0.000 0.210 78 L C 2.801 179.699 176.870 0.047 0.000 1.076 78 L CA 1.148 56.025 54.840 0.062 0.000 0.749 78 L CB -0.546 41.536 42.059 0.037 0.000 0.893 78 L HN 0.217 nan 8.230 nan 0.000 0.432 79 A N -0.165 122.680 122.820 0.042 0.000 2.015 79 A HA -0.184 4.136 4.320 0.000 0.000 0.219 79 A C 1.944 179.549 177.584 0.034 0.000 1.163 79 A CA 1.699 53.754 52.037 0.030 0.000 0.646 79 A CB -0.704 18.308 19.000 0.021 0.000 0.806 79 A HN 0.545 nan 8.150 nan 0.000 0.448 80 N N -0.571 118.160 118.700 0.052 0.000 2.409 80 N HA -0.074 4.666 4.740 0.000 0.000 0.179 80 N C 0.926 176.466 175.510 0.050 0.000 1.032 80 N CA 0.783 53.867 53.050 0.056 0.000 0.898 80 N CB -0.013 38.530 38.487 0.093 0.000 0.971 80 N HN 0.601 nan 8.380 nan 0.000 0.441 81 E N -0.363 119.865 120.200 0.048 0.000 2.465 81 E HA 0.115 4.465 4.350 0.000 0.000 0.191 81 E C 1.067 177.679 176.600 0.021 0.000 1.053 81 E CA 0.039 56.457 56.400 0.031 0.000 0.869 81 E CB 0.481 30.196 29.700 0.025 0.000 0.977 81 E HN 0.383 nan 8.360 nan 0.000 0.483 82 G N 2.177 110.990 108.800 0.022 0.000 2.284 82 G HA2 -0.362 3.598 3.960 0.000 0.000 0.247 82 G HA3 -0.362 3.598 3.960 0.000 0.000 0.247 82 G C 0.397 175.305 174.900 0.014 0.000 1.012 82 G CA 0.060 45.169 45.100 0.016 0.000 0.618 82 G HN 0.235 nan 8.290 nan 0.000 0.521 83 K N 1.478 121.887 120.400 0.016 0.000 1.981 83 K HA 0.359 4.679 4.320 0.000 0.000 0.220 83 K C 1.628 178.237 176.600 0.014 0.000 1.176 83 K CA 0.047 56.342 56.287 0.013 0.000 1.181 83 K CB 0.548 33.056 32.500 0.013 0.000 1.218 83 K HN 0.222 nan 8.250 nan 0.000 0.260 84 V N 1.988 121.910 119.914 0.012 0.000 2.307 84 V HA -0.243 3.877 4.120 0.000 0.000 0.245 84 V C 2.117 178.217 176.094 0.011 0.000 1.045 84 V CA 1.519 63.826 62.300 0.012 0.000 1.024 84 V CB -0.214 31.615 31.823 0.011 0.000 0.651 84 V HN 0.612 nan 8.190 nan 0.000 0.449 85 K N -0.027 120.379 120.400 0.010 0.000 2.097 85 K HA -0.187 4.133 4.320 0.000 0.000 0.205 85 K C 2.124 178.730 176.600 0.009 0.000 1.050 85 K CA 1.438 57.730 56.287 0.009 0.000 0.938 85 K CB -0.182 32.322 32.500 0.007 0.000 0.718 85 K HN 0.456 nan 8.250 nan 0.000 0.442 86 E N 0.924 121.129 120.200 0.009 0.000 2.106 86 E HA -0.106 4.244 4.350 0.000 0.000 0.192 86 E C 1.893 178.500 176.600 0.011 0.000 0.984 86 E CA 1.142 57.547 56.400 0.009 0.000 0.806 86 E CB -0.278 29.427 29.700 0.008 0.000 0.750 86 E HN 0.304 nan 8.360 nan 0.000 0.458 87 A N 0.744 123.572 122.820 0.013 0.000 1.940 87 A HA -0.286 4.034 4.320 0.000 0.000 0.219 87 A C 2.040 179.633 177.584 0.014 0.000 1.176 87 A CA 1.691 53.738 52.037 0.016 0.000 0.631 87 A CB -0.472 18.538 19.000 0.017 0.000 0.814 87 A HN 0.232 nan 8.150 nan 0.000 0.446 88 Q N -0.839 118.969 119.800 0.013 0.000 2.172 88 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 88 Q C 2.405 178.413 176.000 0.012 0.000 0.964 88 Q CA 1.029 56.840 55.803 0.013 0.000 0.855 88 Q CB -0.332 28.413 28.738 0.012 0.000 0.918 88 Q HN 0.688 nan 8.270 nan 0.000 0.444 89 A N 1.267 124.094 122.820 0.011 0.000 1.858 89 A HA -0.140 4.180 4.320 0.000 0.000 0.216 89 A C 2.314 179.904 177.584 0.010 0.000 1.190 89 A CA 1.641 53.684 52.037 0.009 0.000 0.617 89 A CB -0.907 18.097 19.000 0.008 0.000 0.827 89 A HN 0.390 nan 8.150 nan 0.000 0.443 90 A N -0.290 122.536 122.820 0.010 0.000 1.933 90 A HA 0.153 4.473 4.320 0.000 0.000 0.218 90 A C 2.466 180.058 177.584 0.014 0.000 1.175 90 A CA 2.125 54.169 52.037 0.011 0.000 0.628 90 A CB -0.914 18.092 19.000 0.011 0.000 0.814 90 A HN 1.041 nan 8.150 nan 0.000 0.444 91 A N -0.695 122.134 122.820 0.015 0.000 1.898 91 A HA -0.102 4.218 4.320 0.000 0.000 0.216 91 A C 1.941 179.536 177.584 0.017 0.000 1.181 91 A CA 1.558 53.605 52.037 0.018 0.000 0.620 91 A CB -0.377 18.635 19.000 0.019 0.000 0.819 91 A HN 0.394 nan 8.150 nan 0.000 0.442 92 E N -0.544 119.665 120.200 0.015 0.000 2.268 92 E HA -0.186 4.164 4.350 0.000 0.000 0.195 92 E C 2.067 178.674 176.600 0.012 0.000 0.995 92 E CA 1.295 57.703 56.400 0.014 0.000 0.836 92 E CB -0.157 29.551 29.700 0.013 0.000 0.763 92 E HN 0.743 nan 8.360 nan 0.000 0.491 93 Q N 0.768 120.575 119.800 0.011 0.000 2.079 93 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 93 Q C 2.129 178.133 176.000 0.008 0.000 0.974 93 Q CA 1.244 57.052 55.803 0.009 0.000 0.840 93 Q CB -0.247 28.496 28.738 0.009 0.000 0.898 93 Q HN 0.316 nan 8.270 nan 0.000 0.430 94 L N -0.803 120.427 121.223 0.010 0.000 2.551 94 L HA 0.125 4.465 4.340 0.000 0.000 0.228 94 L C 1.923 178.791 176.870 -0.004 0.000 1.153 94 L CA 1.480 56.324 54.840 0.007 0.000 0.851 94 L CB -0.696 41.373 42.059 0.017 0.000 0.959 94 L HN 0.041 nan 8.230 nan 0.000 0.451 95 K N -0.208 120.193 120.400 0.002 0.000 2.209 95 K HA -0.138 4.182 4.320 0.000 0.000 0.204 95 K C 1.870 178.461 176.600 -0.015 0.000 1.048 95 K CA 1.344 57.631 56.287 -0.001 0.000 0.940 95 K CB -0.258 32.250 32.500 0.013 0.000 0.729 95 K HN 0.545 nan 8.250 nan 0.000 0.451 96 C N 0.283 119.576 119.300 -0.011 0.000 2.413 96 C HA -0.097 4.363 4.460 0.000 0.000 0.277 96 C C 2.515 177.484 174.990 -0.035 0.000 1.265 96 C CA 1.413 60.422 59.018 -0.014 0.000 1.752 96 C CB -0.805 26.932 27.740 -0.005 0.000 1.998 96 C HN 0.578 nan 8.230 nan 0.000 0.489 97 T N -0.633 113.894 114.554 -0.045 0.000 2.904 97 T HA -0.125 4.225 4.350 0.000 0.000 0.267 97 T C 1.755 176.360 174.700 -0.159 0.000 1.059 97 T CA 1.507 63.560 62.100 -0.079 0.000 1.137 97 T CB -0.315 68.516 68.868 -0.062 0.000 0.879 97 T HN 0.625 nan 8.240 nan 0.000 0.467 98 C N 2.063 121.267 119.300 -0.159 0.000 2.436 98 C HA -0.083 4.377 4.460 0.000 0.000 0.277 98 C C 2.628 177.372 174.990 -0.409 0.000 1.241 98 C CA 0.563 59.404 59.018 -0.296 0.000 1.721 98 C CB -1.439 26.220 27.740 -0.135 0.000 2.043 98 C HN 0.668 nan 8.230 nan 0.000 0.472 99 N N 1.708 120.320 118.700 -0.147 0.000 2.043 99 N HA -0.137 4.603 4.740 0.000 0.000 0.193 99 N C 1.931 177.410 175.510 -0.052 0.000 1.037 99 N CA 1.353 54.381 53.050 -0.036 0.000 0.851 99 N CB -0.365 38.127 38.487 0.008 0.000 1.027 99 N HN 0.504 nan 8.380 nan 0.000 0.422 100 A N 0.511 123.289 122.820 -0.069 0.000 1.997 100 A HA -0.241 4.079 4.320 0.000 0.000 0.221 100 A C 2.451 180.000 177.584 -0.059 0.000 1.172 100 A CA 1.470 53.474 52.037 -0.054 0.000 0.645 100 A CB -1.123 17.850 19.000 -0.045 0.000 0.813 100 A HN 0.615 nan 8.150 nan 0.000 0.454 101 C N -1.813 117.421 119.300 -0.110 0.000 2.504 101 C HA 0.139 4.599 4.460 0.000 0.000 0.279 101 C C 2.413 177.470 174.990 0.112 0.000 1.358 101 C CA 0.814 59.816 59.018 -0.027 0.000 1.747 101 C CB -1.341 26.263 27.740 -0.226 0.000 2.037 101 C HN 0.753 nan 8.230 nan 0.000 0.503 102 H N -0.539 118.556 119.070 0.042 0.000 2.395 102 H HA -0.114 4.442 4.556 0.000 0.000 0.299 102 H C 2.299 177.639 175.328 0.020 0.000 1.070 102 H CA 1.425 57.505 56.048 0.053 0.000 1.356 102 H CB -0.030 29.753 29.762 0.034 0.000 1.401 102 H HN 0.544 nan 8.280 nan 0.000 0.524 103 Q N 1.108 120.974 119.800 0.111 0.000 2.224 103 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 103 Q C 2.051 178.022 176.000 -0.047 0.000 0.970 103 Q CA 1.220 57.039 55.803 0.026 0.000 0.865 103 Q CB 0.278 29.017 28.738 0.001 0.000 0.922 103 Q HN 0.318 nan 8.270 nan 0.000 0.445 104 K N -1.248 119.082 120.400 -0.117 0.000 2.214 104 K HA -0.024 4.296 4.320 0.000 0.000 0.201 104 K C 0.567 176.918 176.600 -0.415 0.000 1.049 104 K CA 0.576 56.645 56.287 -0.363 0.000 0.978 104 K CB 0.336 32.464 32.500 -0.620 0.000 0.842 104 K HN 0.192 nan 8.250 nan 0.000 0.474 105 Y N 0.097 120.458 120.300 0.102 0.000 2.500 105 Y HA 0.311 4.862 4.550 0.000 0.000 0.246 105 Y C 0.845 176.808 175.900 0.104 0.000 1.146 105 Y CA -0.781 57.385 58.100 0.111 0.000 1.230 105 Y CB 0.715 39.305 38.460 0.217 0.000 1.214 105 Y HN -0.123 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.637 120.500 0.228 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.188 56.100 0.146 0.000 0.921 106 R CB 0.000 30.356 30.300 0.093 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535