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 3m4b_1_C 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 0.969 121.379 120.400 0.017 0.000 2.478 2 D HA 0.425 5.065 4.640 0.001 0.000 0.269 2 D C 1.269 177.588 176.300 0.033 0.000 1.232 2 D CA -0.594 53.417 54.000 0.019 0.000 1.059 2 D CB 0.310 41.120 40.800 0.016 0.000 1.104 2 D HN 0.342 nan 8.370 nan 0.000 0.566 3 L N -0.541 120.709 121.223 0.046 0.000 1.994 3 L HA -0.190 4.151 4.340 0.001 0.000 0.208 3 L C 2.271 179.200 176.870 0.099 0.000 1.071 3 L CA 1.727 56.619 54.840 0.087 0.000 0.745 3 L CB -0.424 41.704 42.059 0.114 0.000 0.892 3 L HN 0.490 nan 8.230 nan 0.000 0.431 4 E N -0.107 120.137 120.200 0.075 0.000 2.086 4 E HA -0.296 4.055 4.350 0.001 0.000 0.200 4 E C 1.722 178.357 176.600 0.059 0.000 1.012 4 E CA 1.896 58.334 56.400 0.063 0.000 0.812 4 E CB -0.145 29.579 29.700 0.040 0.000 0.743 4 E HN 0.555 nan 8.360 nan 0.000 0.453 5 D N 0.261 120.689 120.400 0.047 0.000 2.104 5 D HA -0.144 4.496 4.640 0.001 0.000 0.194 5 D C 1.679 178.009 176.300 0.050 0.000 0.994 5 D CA 0.818 54.842 54.000 0.041 0.000 0.830 5 D CB -0.449 40.369 40.800 0.030 0.000 0.959 5 D HN 0.142 nan 8.370 nan 0.000 0.452 6 N N 0.303 119.038 118.700 0.058 0.000 2.120 6 N HA -0.096 4.645 4.740 0.001 0.000 0.188 6 N C 1.868 177.439 175.510 0.101 0.000 1.024 6 N CA 0.740 53.829 53.050 0.066 0.000 0.852 6 N CB -0.176 38.340 38.487 0.047 0.000 1.003 6 N HN 0.163 nan 8.380 nan 0.000 0.424 7 M N 0.921 120.599 119.600 0.130 0.000 2.108 7 M HA -0.128 4.352 4.480 0.001 0.000 0.261 7 M C 2.079 178.442 176.300 0.104 0.000 1.066 7 M CA 1.225 56.616 55.300 0.152 0.000 1.107 7 M CB -1.148 31.549 32.600 0.162 0.000 1.356 7 M HN 0.088 nan 8.290 nan 0.000 0.406 8 E N 0.128 120.373 120.200 0.075 0.000 2.077 8 E HA -0.125 4.226 4.350 0.001 0.000 0.193 8 E C 1.807 178.438 176.600 0.051 0.000 0.989 8 E CA 2.064 58.497 56.400 0.055 0.000 0.800 8 E CB -0.161 29.563 29.700 0.041 0.000 0.746 8 E HN 0.428 nan 8.360 nan 0.000 0.452 9 T N 0.983 115.568 114.554 0.052 0.000 2.746 9 T HA -0.136 4.214 4.350 0.001 0.000 0.267 9 T C 1.521 176.250 174.700 0.049 0.000 1.039 9 T CA 1.131 63.257 62.100 0.044 0.000 1.142 9 T CB -0.221 68.671 68.868 0.039 0.000 0.866 9 T HN 0.050 nan 8.240 nan 0.000 0.444 10 L N 1.664 122.929 121.223 0.069 0.000 1.994 10 L HA -0.037 4.303 4.340 0.001 0.000 0.208 10 L C 2.343 179.248 176.870 0.059 0.000 1.071 10 L CA 1.639 56.522 54.840 0.072 0.000 0.745 10 L CB -1.539 40.586 42.059 0.110 0.000 0.892 10 L HN 0.219 nan 8.230 nan 0.000 0.431 11 N N -0.370 118.370 118.700 0.068 0.000 2.069 11 N HA -0.190 4.551 4.740 0.001 0.000 0.191 11 N C 1.493 177.027 175.510 0.039 0.000 1.031 11 N CA 1.410 54.494 53.050 0.057 0.000 0.852 11 N CB -0.046 38.479 38.487 0.062 0.000 1.018 11 N HN 0.274 nan 8.380 nan 0.000 0.423 12 D N -0.241 120.180 120.400 0.036 0.000 2.104 12 D HA -0.118 4.523 4.640 0.001 0.000 0.194 12 D C 1.431 177.743 176.300 0.021 0.000 0.994 12 D CA 1.112 55.127 54.000 0.026 0.000 0.830 12 D CB -0.610 40.204 40.800 0.024 0.000 0.959 12 D HN 0.410 nan 8.370 nan 0.000 0.452 13 N N -0.146 118.567 118.700 0.022 0.000 2.244 13 N HA -0.084 4.657 4.740 0.001 0.000 0.183 13 N C 1.611 177.128 175.510 0.013 0.000 1.016 13 N CA 0.090 53.149 53.050 0.016 0.000 0.866 13 N CB -0.029 38.468 38.487 0.015 0.000 0.980 13 N HN -0.014 nan 8.380 nan 0.000 0.430 14 L N 1.647 122.881 121.223 0.017 0.000 2.012 14 L HA -0.174 4.166 4.340 0.001 0.000 0.210 14 L C 1.740 178.616 176.870 0.011 0.000 1.073 14 L CA 1.774 56.622 54.840 0.014 0.000 0.748 14 L CB -0.392 41.679 42.059 0.020 0.000 0.891 14 L HN 0.096 nan 8.230 nan 0.000 0.431 15 K N -1.561 118.847 120.400 0.014 0.000 2.057 15 K HA -0.116 4.204 4.320 0.001 0.000 0.207 15 K C 1.947 178.552 176.600 0.007 0.000 1.049 15 K CA 1.363 57.656 56.287 0.011 0.000 0.931 15 K CB -0.350 32.158 32.500 0.013 0.000 0.714 15 K HN 0.186 nan 8.250 nan 0.000 0.440 16 V N 1.973 121.891 119.914 0.007 0.000 2.287 16 V HA -0.261 3.859 4.120 0.001 0.000 0.248 16 V C 2.204 178.298 176.094 0.001 0.000 1.053 16 V CA 1.697 63.999 62.300 0.004 0.000 1.027 16 V CB -0.433 31.392 31.823 0.004 0.000 0.646 16 V HN 0.261 nan 8.190 nan 0.000 0.447 17 I N 0.074 120.644 120.570 0.001 0.000 2.163 17 I HA -0.307 3.863 4.170 0.001 0.000 0.243 17 I C 2.624 178.740 176.117 -0.002 0.000 1.085 17 I CA 2.205 63.503 61.300 -0.002 0.000 1.347 17 I CB -0.410 37.588 38.000 -0.003 0.000 1.044 17 I HN 0.429 nan 8.210 nan 0.000 0.408 18 E N 1.890 122.090 120.200 0.000 0.000 2.110 18 E HA -0.271 4.079 4.350 0.001 0.000 0.193 18 E C 1.925 178.525 176.600 -0.000 0.000 0.988 18 E CA 1.483 57.883 56.400 0.000 0.000 0.804 18 E CB 0.040 29.742 29.700 0.003 0.000 0.745 18 E HN 0.573 nan 8.360 nan 0.000 0.458 19 K N -0.336 120.064 120.400 0.000 0.000 2.358 19 K HA 0.341 4.661 4.320 0.001 0.000 0.197 19 K C 0.284 176.883 176.600 -0.001 0.000 1.025 19 K CA 0.194 56.481 56.287 0.000 0.000 1.104 19 K CB 0.639 33.140 32.500 0.001 0.000 0.855 19 K HN 0.036 nan 8.250 nan 0.000 0.531 20 A N 2.530 125.348 122.820 -0.002 0.000 2.466 20 A HA 0.066 4.386 4.320 0.001 0.000 0.238 20 A C 0.026 177.607 177.584 -0.005 0.000 1.074 20 A CA 0.141 52.176 52.037 -0.004 0.000 0.774 20 A CB 0.167 19.164 19.000 -0.006 0.000 1.015 20 A HN 0.562 nan 8.150 nan 0.000 0.498 21 D N -0.980 119.417 120.400 -0.005 0.000 2.513 21 D HA 0.165 4.806 4.640 0.001 0.000 0.222 21 D C -0.314 175.982 176.300 -0.007 0.000 1.210 21 D CA 0.062 54.059 54.000 -0.005 0.000 0.825 21 D CB -0.609 40.188 40.800 -0.004 0.000 1.037 21 D HN 0.667 nan 8.370 nan 0.000 0.506 22 N N -2.084 116.611 118.700 -0.008 0.000 2.859 22 N HA 0.475 5.215 4.740 0.001 0.000 0.250 22 N C 0.377 175.879 175.510 -0.013 0.000 1.341 22 N CA -0.542 52.501 53.050 -0.010 0.000 0.881 22 N CB 1.186 39.667 38.487 -0.010 0.000 1.516 22 N HN -0.169 nan 8.380 nan 0.000 0.503 23 A N 0.575 123.386 122.820 -0.016 0.000 1.902 23 A HA 0.065 4.386 4.320 0.001 0.000 0.217 23 A C 2.152 179.724 177.584 -0.021 0.000 1.181 23 A CA 2.091 54.115 52.037 -0.020 0.000 0.623 23 A CB -1.459 17.526 19.000 -0.024 0.000 0.818 23 A HN 0.886 nan 8.150 nan 0.000 0.443 24 A N -0.991 121.818 122.820 -0.019 0.000 1.898 24 A HA -0.205 4.116 4.320 0.001 0.000 0.216 24 A C 2.187 179.761 177.584 -0.016 0.000 1.181 24 A CA 1.756 53.782 52.037 -0.018 0.000 0.620 24 A CB -0.581 18.409 19.000 -0.015 0.000 0.819 24 A HN 0.643 nan 8.150 nan 0.000 0.442 25 Q N -0.291 119.501 119.800 -0.013 0.000 2.061 25 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 25 Q C 2.038 178.032 176.000 -0.011 0.000 0.984 25 Q CA 2.077 57.874 55.803 -0.010 0.000 0.846 25 Q CB -0.235 28.499 28.738 -0.008 0.000 0.902 25 Q HN 0.446 nan 8.270 nan 0.000 0.421 26 V N 1.182 121.088 119.914 -0.014 0.000 2.295 26 V HA -0.299 3.822 4.120 0.001 0.000 0.246 26 V C 2.364 178.446 176.094 -0.020 0.000 1.049 26 V CA 2.250 64.541 62.300 -0.015 0.000 1.024 26 V CB -0.701 31.111 31.823 -0.017 0.000 0.648 26 V HN 0.404 nan 8.190 nan 0.000 0.447 27 K N 0.122 120.507 120.400 -0.025 0.000 2.032 27 K HA -0.290 4.031 4.320 0.001 0.000 0.209 27 K C 1.996 178.581 176.600 -0.024 0.000 1.048 27 K CA 2.219 58.487 56.287 -0.031 0.000 0.927 27 K CB -0.383 32.095 32.500 -0.037 0.000 0.712 27 K HN 0.467 nan 8.250 nan 0.000 0.441 28 D N 0.086 120.475 120.400 -0.018 0.000 2.092 28 D HA -0.147 4.493 4.640 0.001 0.000 0.193 28 D C 1.744 178.038 176.300 -0.009 0.000 0.994 28 D CA 1.697 55.690 54.000 -0.012 0.000 0.828 28 D CB -0.253 40.541 40.800 -0.009 0.000 0.963 28 D HN 0.352 nan 8.370 nan 0.000 0.450 29 A N 0.329 123.144 122.820 -0.008 0.000 1.865 29 A HA -0.158 4.163 4.320 0.001 0.000 0.217 29 A C 2.585 180.167 177.584 -0.004 0.000 1.191 29 A CA 1.614 53.649 52.037 -0.003 0.000 0.623 29 A CB -1.070 17.928 19.000 -0.003 0.000 0.826 29 A HN 0.374 nan 8.150 nan 0.000 0.444 30 L N -0.771 120.446 121.223 -0.011 0.000 2.079 30 L HA -0.174 4.167 4.340 0.001 0.000 0.210 30 L C 2.773 179.635 176.870 -0.013 0.000 1.081 30 L CA 1.701 56.532 54.840 -0.014 0.000 0.752 30 L CB -0.824 41.220 42.059 -0.024 0.000 0.896 30 L HN 0.366 nan 8.230 nan 0.000 0.433 31 T N -0.473 114.073 114.554 -0.014 0.000 2.746 31 T HA -0.192 4.159 4.350 0.001 0.000 0.267 31 T C 1.915 176.612 174.700 -0.005 0.000 1.039 31 T CA 1.329 63.423 62.100 -0.011 0.000 1.142 31 T CB -0.062 68.799 68.868 -0.012 0.000 0.866 31 T HN 0.303 nan 8.240 nan 0.000 0.444 32 K N 0.551 120.950 120.400 -0.002 0.000 2.097 32 K HA 0.069 4.390 4.320 0.001 0.000 0.205 32 K C 2.366 178.971 176.600 0.008 0.000 1.050 32 K CA 1.121 57.410 56.287 0.004 0.000 0.938 32 K CB -0.205 32.300 32.500 0.007 0.000 0.718 32 K HN 0.323 nan 8.250 nan 0.000 0.442 33 M N 0.460 120.065 119.600 0.008 0.000 2.067 33 M HA -0.175 4.305 4.480 0.001 0.000 0.260 33 M C 2.472 178.778 176.300 0.009 0.000 1.069 33 M CA 1.695 57.005 55.300 0.016 0.000 1.117 33 M CB -0.440 32.168 32.600 0.014 0.000 1.334 33 M HN 0.232 nan 8.290 nan 0.000 0.407 34 A N 0.518 123.333 122.820 -0.010 0.000 1.927 34 A HA -0.206 4.115 4.320 0.001 0.000 0.220 34 A C 2.345 179.908 177.584 -0.034 0.000 1.185 34 A CA 2.361 54.377 52.037 -0.034 0.000 0.639 34 A CB -1.102 17.878 19.000 -0.032 0.000 0.820 34 A HN 0.551 nan 8.150 nan 0.000 0.451 35 A N -0.524 122.287 122.820 -0.014 0.000 1.873 35 A HA 0.214 4.534 4.320 0.001 0.000 0.215 35 A C 2.534 180.118 177.584 0.000 0.000 1.186 35 A CA 2.085 54.118 52.037 -0.007 0.000 0.616 35 A CB -1.043 17.958 19.000 0.001 0.000 0.823 35 A HN 1.110 nan 8.150 nan 0.000 0.442 36 A N -0.076 122.749 122.820 0.009 0.000 1.877 36 A HA 0.171 4.492 4.320 0.001 0.000 0.216 36 A C 2.515 180.097 177.584 -0.004 0.000 1.186 36 A CA 2.103 54.150 52.037 0.015 0.000 0.620 36 A CB -1.066 17.956 19.000 0.038 0.000 0.822 36 A HN 1.060 nan 8.150 nan 0.000 0.443 37 A N -0.146 122.686 122.820 0.019 0.000 1.933 37 A HA 0.145 4.466 4.320 0.001 0.000 0.218 37 A C 2.477 180.030 177.584 -0.052 0.000 1.175 37 A CA 2.095 54.149 52.037 0.028 0.000 0.628 37 A CB -0.971 18.104 19.000 0.124 0.000 0.814 37 A HN 1.082 nan 8.150 nan 0.000 0.444 38 A N -0.422 122.381 122.820 -0.028 0.000 1.972 38 A HA -0.165 4.156 4.320 0.001 0.000 0.219 38 A C 1.876 179.545 177.584 0.140 0.000 1.169 38 A CA 2.103 54.157 52.037 0.029 0.000 0.635 38 A CB -0.494 18.491 19.000 -0.024 0.000 0.810 38 A HN 0.513 nan 8.150 nan 0.000 0.446 39 D N -0.348 120.078 120.400 0.044 0.000 2.120 39 D HA 0.063 4.704 4.640 0.001 0.000 0.202 39 D C 2.129 178.402 176.300 -0.045 0.000 0.972 39 D CA 1.463 55.484 54.000 0.036 0.000 0.837 39 D CB -0.277 40.530 40.800 0.010 0.000 0.989 39 D HN 0.275 nan 8.370 nan 0.000 0.469 40 A N -0.015 122.679 122.820 -0.209 0.000 1.978 40 A HA -0.155 4.166 4.320 0.001 0.000 0.220 40 A C 2.103 179.275 177.584 -0.687 0.000 1.170 40 A CA 1.603 53.359 52.037 -0.468 0.000 0.636 40 A CB -1.521 17.061 19.000 -0.697 0.000 0.810 40 A HN 0.576 nan 8.150 nan 0.000 0.448 41 W N 2.122 122.951 121.300 -0.784 0.000 2.274 41 W HA -0.338 4.323 4.660 0.001 0.000 0.314 41 W C 2.143 178.637 176.519 -0.040 0.000 1.254 41 W CA 2.770 59.923 57.345 -0.320 0.000 1.265 41 W CB -0.493 29.028 29.460 0.102 0.000 1.141 41 W HN 0.434 nan 8.180 nan 0.000 0.505 42 S N -0.667 114.886 115.700 -0.244 0.000 2.660 42 S HA 0.583 5.054 4.470 0.001 0.000 0.227 42 S C 0.488 174.964 174.600 -0.206 0.000 0.948 42 S CA -0.143 57.792 58.200 -0.441 0.000 0.948 42 S CB -0.660 62.359 63.200 -0.302 0.000 0.779 42 S HN 0.368 nan 8.310 nan 0.000 0.487 43 A N 1.099 123.878 122.820 -0.068 0.000 2.264 43 A HA 0.700 5.020 4.320 0.001 0.000 0.304 43 A C 0.075 177.629 177.584 -0.050 0.000 1.100 43 A CA -0.534 51.494 52.037 -0.014 0.000 0.839 43 A CB 0.606 19.633 19.000 0.046 0.000 1.121 43 A HN 0.304 nan 8.150 nan 0.000 0.496 44 T N 3.519 117.985 114.554 -0.148 0.000 2.809 44 T HA 0.529 4.879 4.350 0.001 0.000 0.296 44 T C -2.551 171.981 174.700 -0.280 0.000 1.015 44 T CA -0.753 61.171 62.100 -0.293 0.000 0.954 44 T CB 1.022 69.769 68.868 -0.202 0.000 0.950 44 T HN 0.583 nan 8.240 nan 0.000 0.450 45 P HA 0.208 nan 4.420 nan 0.000 0.272 45 P C -2.153 175.059 177.300 -0.146 0.000 1.223 45 P CA -1.385 61.576 63.100 -0.231 0.000 0.784 45 P CB 0.531 32.062 31.700 -0.282 0.000 0.923 46 P HA -0.185 nan 4.420 nan 0.000 0.217 46 P C 1.141 178.416 177.300 -0.042 0.000 1.158 46 P CA 2.122 65.198 63.100 -0.040 0.000 0.887 46 P CB -0.109 31.585 31.700 -0.009 0.000 0.792 47 K N -1.172 119.214 120.400 -0.024 0.000 2.525 47 K HA 0.084 4.404 4.320 0.001 0.000 0.192 47 K C 1.237 177.822 176.600 -0.026 0.000 1.029 47 K CA 0.471 56.759 56.287 0.001 0.000 1.029 47 K CB -0.131 32.405 32.500 0.061 0.000 0.814 47 K HN 0.226 nan 8.250 nan 0.000 0.503 48 L N -0.218 120.942 121.223 -0.105 0.000 2.959 48 L HA 0.133 4.474 4.340 0.001 0.000 0.259 48 L C 1.161 177.951 176.870 -0.132 0.000 1.185 48 L CA 0.013 54.766 54.840 -0.146 0.000 0.998 48 L CB 0.254 42.136 42.059 -0.294 0.000 1.337 48 L HN 0.110 nan 8.230 nan 0.000 0.555 49 E N 1.210 121.349 120.200 -0.101 0.000 2.171 49 E HA -0.248 4.103 4.350 0.001 0.000 0.197 49 E C 1.097 177.658 176.600 -0.064 0.000 0.997 49 E CA 1.666 58.016 56.400 -0.083 0.000 0.810 49 E CB 0.131 29.795 29.700 -0.060 0.000 0.738 49 E HN 0.560 nan 8.360 nan 0.000 0.467 50 D N -0.103 120.267 120.400 -0.051 0.000 2.339 50 D HA -0.022 4.619 4.640 0.001 0.000 0.217 50 D C 0.242 176.520 176.300 -0.037 0.000 1.050 50 D CA 0.226 54.204 54.000 -0.037 0.000 0.856 50 D CB 0.176 40.963 40.800 -0.023 0.000 0.922 50 D HN -0.131 nan 8.370 nan 0.000 0.518 51 K N 0.498 120.866 120.400 -0.053 0.000 2.095 51 K HA 0.377 4.698 4.320 0.001 0.000 0.252 51 K C 0.114 176.684 176.600 -0.050 0.000 0.977 51 K CA -0.608 55.651 56.287 -0.047 0.000 0.900 51 K CB 1.626 34.093 32.500 -0.055 0.000 1.060 51 K HN -0.080 nan 8.250 nan 0.000 0.449 52 S N 2.376 118.056 115.700 -0.033 0.000 2.580 52 S HA 0.110 4.581 4.470 0.001 0.000 0.274 52 S C -1.674 172.903 174.600 -0.038 0.000 1.329 52 S CA -1.096 57.085 58.200 -0.031 0.000 1.036 52 S CB 0.779 63.970 63.200 -0.014 0.000 0.919 52 S HN 0.317 nan 8.310 nan 0.000 0.515 53 P HA -0.122 nan 4.420 nan 0.000 0.223 53 P C 0.589 177.874 177.300 -0.025 0.000 1.144 53 P CA 0.989 64.052 63.100 -0.062 0.000 0.783 53 P CB -0.020 31.636 31.700 -0.073 0.000 0.771 54 D N -1.929 118.477 120.400 0.011 0.000 2.368 54 D HA 0.002 4.642 4.640 0.001 0.000 0.218 54 D C 0.050 176.407 176.300 0.096 0.000 1.112 54 D CA -0.106 53.935 54.000 0.068 0.000 0.834 54 D CB -0.567 40.259 40.800 0.045 0.000 0.953 54 D HN 0.061 nan 8.370 nan 0.000 0.505 55 S N 0.174 115.914 115.700 0.066 0.000 2.601 55 S HA 0.297 4.768 4.470 0.001 0.000 0.271 55 S C -1.367 173.295 174.600 0.103 0.000 1.305 55 S CA -0.932 57.303 58.200 0.059 0.000 1.022 55 S CB 1.752 64.966 63.200 0.023 0.000 0.940 55 S HN -0.179 nan 8.310 nan 0.000 0.525 56 P HA -0.186 nan 4.420 nan 0.000 0.216 56 P C 0.947 178.338 177.300 0.152 0.000 1.154 56 P CA 1.526 64.685 63.100 0.098 0.000 0.865 56 P CB 0.013 31.753 31.700 0.067 0.000 0.789 57 E N -0.996 119.269 120.200 0.109 0.000 2.051 57 E HA -0.109 4.242 4.350 0.001 0.000 0.192 57 E C 2.172 178.743 176.600 -0.048 0.000 0.991 57 E CA 1.225 57.658 56.400 0.056 0.000 0.799 57 E CB -0.710 28.991 29.700 0.002 0.000 0.748 57 E HN 0.103 nan 8.360 nan 0.000 0.449 58 M N -0.021 119.566 119.600 -0.022 0.000 2.296 58 M HA -0.107 4.374 4.480 0.001 0.000 0.265 58 M C 2.002 178.360 176.300 0.097 0.000 1.064 58 M CA 1.423 56.719 55.300 -0.006 0.000 1.109 58 M CB -0.765 31.801 32.600 -0.057 0.000 1.396 58 M HN 0.265 nan 8.290 nan 0.000 0.430 59 H N -0.559 118.555 119.070 0.072 0.000 2.357 59 H HA -0.153 4.404 4.556 0.001 0.000 0.301 59 H C 1.514 176.966 175.328 0.205 0.000 1.082 59 H CA 1.994 58.109 56.048 0.112 0.000 1.342 59 H CB 0.095 29.904 29.762 0.079 0.000 1.389 59 H HN 0.355 nan 8.280 nan 0.000 0.511 60 D N -0.205 120.402 120.400 0.345 0.000 2.117 60 D HA -0.154 4.486 4.640 0.001 0.000 0.198 60 D C 2.148 178.663 176.300 0.358 0.000 0.982 60 D CA 0.525 54.782 54.000 0.429 0.000 0.828 60 D CB -0.298 40.769 40.800 0.445 0.000 0.967 60 D HN 0.146 nan 8.370 nan 0.000 0.464 61 F N 1.450 121.422 119.950 0.038 0.000 2.069 61 F HA -0.129 4.398 4.527 0.001 0.000 0.298 61 F C 2.257 178.154 175.800 0.161 0.000 1.113 61 F CA 1.659 59.655 58.000 -0.007 0.000 1.214 61 F CB -0.137 38.755 39.000 -0.181 0.000 0.978 61 F HN -0.125 nan 8.300 nan 0.000 0.474 62 R N -0.885 119.768 120.500 0.256 0.000 2.120 62 R HA -0.195 4.146 4.340 0.001 0.000 0.234 62 R C 2.483 179.044 176.300 0.434 0.000 1.123 62 R CA 1.440 57.721 56.100 0.301 0.000 0.975 62 R CB -1.143 29.232 30.300 0.126 0.000 0.866 62 R HN 0.586 nan 8.270 nan 0.000 0.446 63 H N 0.149 119.367 119.070 0.246 0.000 2.423 63 H HA -0.011 4.545 4.556 0.001 0.000 0.297 63 H C 1.867 177.305 175.328 0.184 0.000 1.075 63 H CA 1.441 57.631 56.048 0.237 0.000 1.342 63 H CB -0.132 29.745 29.762 0.192 0.000 1.395 63 H HN 0.206 nan 8.280 nan 0.000 0.530 64 G N 0.572 109.097 108.800 -0.458 0.000 2.476 64 G HA2 -0.285 3.675 3.960 0.001 0.000 0.218 64 G HA3 -0.285 3.675 3.960 0.001 0.000 0.218 64 G C 1.514 176.207 174.900 -0.345 0.000 1.164 64 G CA 0.898 45.699 45.100 -0.499 0.000 0.768 64 G HN 0.434 nan 8.290 nan 0.000 0.560 65 F N -1.167 118.752 119.950 -0.052 0.000 2.186 65 F HA 0.068 4.595 4.527 0.001 0.000 0.299 65 F C 2.471 178.344 175.800 0.122 0.000 1.090 65 F CA 0.649 58.690 58.000 0.068 0.000 1.307 65 F CB -0.074 39.052 39.000 0.210 0.000 1.019 65 F HN 0.157 nan 8.300 nan 0.000 0.489 66 W N -0.590 120.791 121.300 0.133 0.000 2.467 66 W HA -0.181 4.480 4.660 0.001 0.000 0.275 66 W C 2.527 179.043 176.519 -0.005 0.000 1.239 66 W CA 1.009 58.354 57.345 -0.000 0.000 1.266 66 W CB -0.527 28.921 29.460 -0.021 0.000 1.112 66 W HN 0.092 nan 8.180 nan 0.000 0.576 67 C N 0.432 119.799 119.300 0.111 0.000 2.432 67 C HA -0.235 4.226 4.460 0.001 0.000 0.277 67 C C 2.786 177.741 174.990 -0.058 0.000 1.249 67 C CA 1.299 60.325 59.018 0.012 0.000 1.725 67 C CB -1.363 26.348 27.740 -0.049 0.000 2.028 67 C HN 0.326 nan 8.230 nan 0.000 0.477 68 L N 1.026 122.201 121.223 -0.081 0.000 2.017 68 L HA -0.018 4.323 4.340 0.001 0.000 0.208 68 L C 2.287 179.106 176.870 -0.086 0.000 1.073 68 L CA 2.073 56.866 54.840 -0.079 0.000 0.745 68 L CB -0.723 41.293 42.059 -0.071 0.000 0.894 68 L HN 0.407 nan 8.230 nan 0.000 0.432 69 I N -0.338 120.143 120.570 -0.148 0.000 2.194 69 I HA -0.302 3.869 4.170 0.001 0.000 0.246 69 I C 2.490 178.464 176.117 -0.238 0.000 1.093 69 I CA 1.519 62.651 61.300 -0.281 0.000 1.355 69 I CB -1.157 36.448 38.000 -0.657 0.000 1.046 69 I HN 0.465 nan 8.210 nan 0.000 0.413 70 G N -0.089 108.571 108.800 -0.233 0.000 2.491 70 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 70 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 70 G C 1.545 176.417 174.900 -0.047 0.000 1.180 70 G CA 0.732 45.756 45.100 -0.127 0.000 0.774 70 G HN 0.414 nan 8.290 nan 0.000 0.562 71 Q N -0.272 119.498 119.800 -0.050 0.000 2.124 71 Q HA 0.021 4.362 4.340 0.001 0.000 0.202 71 Q C 2.593 178.577 176.000 -0.026 0.000 0.977 71 Q CA 0.924 56.707 55.803 -0.033 0.000 0.850 71 Q CB -0.172 28.542 28.738 -0.039 0.000 0.901 71 Q HN 0.570 nan 8.270 nan 0.000 0.429 72 I N -0.222 120.329 120.570 -0.031 0.000 2.252 72 I HA -0.288 3.882 4.170 0.001 0.000 0.245 72 I C 2.516 178.628 176.117 -0.007 0.000 1.102 72 I CA 1.111 62.397 61.300 -0.023 0.000 1.385 72 I CB -0.414 37.569 38.000 -0.029 0.000 1.064 72 I HN 0.344 nan 8.210 nan 0.000 0.414 73 H N 1.241 120.260 119.070 -0.084 0.000 2.387 73 H HA -0.187 4.370 4.556 0.001 0.000 0.299 73 H C 2.199 177.520 175.328 -0.012 0.000 1.099 73 H CA 1.722 57.735 56.048 -0.058 0.000 1.315 73 H CB 0.293 30.000 29.762 -0.092 0.000 1.380 73 H HN 0.370 nan 8.280 nan 0.000 0.513 74 A N 1.002 123.820 122.820 -0.004 0.000 1.877 74 A HA -0.081 4.240 4.320 0.001 0.000 0.216 74 A C 2.722 180.285 177.584 -0.034 0.000 1.186 74 A CA 1.733 53.745 52.037 -0.040 0.000 0.620 74 A CB -1.058 17.925 19.000 -0.029 0.000 0.822 74 A HN 0.539 nan 8.150 nan 0.000 0.443 75 A N -0.663 122.137 122.820 -0.033 0.000 1.902 75 A HA -0.055 4.266 4.320 0.001 0.000 0.217 75 A C 2.112 179.673 177.584 -0.037 0.000 1.181 75 A CA 1.762 53.783 52.037 -0.027 0.000 0.623 75 A CB -0.656 18.329 19.000 -0.026 0.000 0.818 75 A HN 0.588 nan 8.150 nan 0.000 0.443 76 L N -0.564 120.618 121.223 -0.069 0.000 2.079 76 L HA -0.214 4.127 4.340 0.001 0.000 0.210 76 L C 2.352 179.153 176.870 -0.115 0.000 1.081 76 L CA 2.399 57.180 54.840 -0.099 0.000 0.752 76 L CB -0.907 41.073 42.059 -0.132 0.000 0.896 76 L HN 0.614 nan 8.230 nan 0.000 0.433 77 H N -0.575 118.349 119.070 -0.243 0.000 2.353 77 H HA -0.177 4.379 4.556 0.001 0.000 0.298 77 H C 2.168 177.429 175.328 -0.112 0.000 1.103 77 H CA 2.440 58.370 56.048 -0.197 0.000 1.293 77 H CB 0.134 29.779 29.762 -0.195 0.000 1.372 77 H HN 0.368 nan 8.280 nan 0.000 0.501 78 L N -0.245 120.999 121.223 0.036 0.000 2.056 78 L HA -0.098 4.243 4.340 0.001 0.000 0.207 78 L C 3.115 179.965 176.870 -0.034 0.000 1.078 78 L CA 0.890 55.734 54.840 0.007 0.000 0.749 78 L CB -0.584 41.482 42.059 0.011 0.000 0.901 78 L HN 0.201 nan 8.230 nan 0.000 0.433 79 A N 0.152 122.946 122.820 -0.044 0.000 1.902 79 A HA -0.241 4.080 4.320 0.001 0.000 0.217 79 A C 2.182 179.728 177.584 -0.063 0.000 1.181 79 A CA 1.888 53.897 52.037 -0.047 0.000 0.623 79 A CB -0.726 18.248 19.000 -0.044 0.000 0.818 79 A HN 0.451 nan 8.150 nan 0.000 0.443 80 N N 0.064 118.707 118.700 -0.095 0.000 2.104 80 N HA -0.146 4.594 4.740 0.001 0.000 0.190 80 N C 1.037 176.482 175.510 -0.109 0.000 1.024 80 N CA 1.414 54.394 53.050 -0.117 0.000 0.853 80 N CB -0.208 38.167 38.487 -0.186 0.000 1.008 80 N HN 0.640 nan 8.380 nan 0.000 0.424 81 E N -0.181 119.953 120.200 -0.110 0.000 2.438 81 E HA 0.091 4.441 4.350 0.001 0.000 0.192 81 E C 0.700 177.271 176.600 -0.047 0.000 1.110 81 E CA 0.029 56.382 56.400 -0.078 0.000 0.893 81 E CB -0.308 29.354 29.700 -0.063 0.000 0.990 81 E HN 0.407 nan 8.360 nan 0.000 0.490 82 G N 2.310 111.083 108.800 -0.046 0.000 2.233 82 G HA2 -0.359 3.602 3.960 0.001 0.000 0.270 82 G HA3 -0.359 3.602 3.960 0.001 0.000 0.270 82 G C 0.145 175.031 174.900 -0.024 0.000 1.011 82 G CA 0.385 45.466 45.100 -0.032 0.000 0.762 82 G HN 0.248 nan 8.290 nan 0.000 0.511 83 K N 0.516 120.902 120.400 -0.023 0.000 2.265 83 K HA 0.470 4.791 4.320 0.001 0.000 0.242 83 K C 1.674 178.266 176.600 -0.013 0.000 1.137 83 K CA -0.468 55.810 56.287 -0.015 0.000 1.082 83 K CB 1.016 33.511 32.500 -0.009 0.000 1.731 83 K HN 0.115 nan 8.250 nan 0.000 0.392 84 V N 1.750 121.656 119.914 -0.013 0.000 2.237 84 V HA -0.300 3.821 4.120 0.001 0.000 0.245 84 V C 2.101 178.189 176.094 -0.010 0.000 1.046 84 V CA 1.580 63.872 62.300 -0.012 0.000 1.007 84 V CB -0.186 31.630 31.823 -0.011 0.000 0.638 84 V HN 0.618 nan 8.190 nan 0.000 0.445 85 K N -0.052 120.343 120.400 -0.008 0.000 2.113 85 K HA -0.228 4.093 4.320 0.001 0.000 0.208 85 K C 2.047 178.643 176.600 -0.007 0.000 1.047 85 K CA 1.715 57.998 56.287 -0.007 0.000 0.928 85 K CB -0.329 32.167 32.500 -0.006 0.000 0.716 85 K HN 0.606 nan 8.250 nan 0.000 0.446 86 E N 0.239 120.435 120.200 -0.007 0.000 2.076 86 E HA -0.060 4.291 4.350 0.001 0.000 0.190 86 E C 2.061 178.657 176.600 -0.008 0.000 0.979 86 E CA 0.745 57.141 56.400 -0.006 0.000 0.807 86 E CB -0.048 29.650 29.700 -0.004 0.000 0.761 86 E HN 0.284 nan 8.360 nan 0.000 0.454 87 A N 1.240 124.054 122.820 -0.010 0.000 1.902 87 A HA -0.281 4.039 4.320 0.001 0.000 0.217 87 A C 2.051 179.628 177.584 -0.012 0.000 1.181 87 A CA 1.502 53.531 52.037 -0.013 0.000 0.623 87 A CB -0.498 18.492 19.000 -0.017 0.000 0.818 87 A HN 0.177 nan 8.150 nan 0.000 0.443 88 Q N -0.724 119.069 119.800 -0.010 0.000 2.061 88 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 88 Q C 2.462 178.457 176.000 -0.008 0.000 0.984 88 Q CA 1.632 57.430 55.803 -0.008 0.000 0.846 88 Q CB -0.412 28.322 28.738 -0.007 0.000 0.902 88 Q HN 0.697 nan 8.270 nan 0.000 0.421 89 A N 0.911 123.727 122.820 -0.008 0.000 1.902 89 A HA -0.141 4.180 4.320 0.001 0.000 0.217 89 A C 2.287 179.864 177.584 -0.011 0.000 1.181 89 A CA 1.617 53.649 52.037 -0.008 0.000 0.623 89 A CB -0.847 18.148 19.000 -0.007 0.000 0.818 89 A HN 0.421 nan 8.150 nan 0.000 0.443 90 A N -0.081 122.732 122.820 -0.012 0.000 1.902 90 A HA 0.131 4.452 4.320 0.001 0.000 0.217 90 A C 2.512 180.086 177.584 -0.017 0.000 1.181 90 A CA 2.176 54.204 52.037 -0.015 0.000 0.623 90 A CB -1.053 17.938 19.000 -0.015 0.000 0.818 90 A HN 1.067 nan 8.150 nan 0.000 0.443 91 A N -0.272 122.539 122.820 -0.015 0.000 1.865 91 A HA -0.213 4.108 4.320 0.001 0.000 0.217 91 A C 1.962 179.538 177.584 -0.014 0.000 1.191 91 A CA 2.237 54.265 52.037 -0.014 0.000 0.623 91 A CB -0.656 18.338 19.000 -0.010 0.000 0.826 91 A HN 0.544 nan 8.150 nan 0.000 0.444 92 E N 0.208 120.401 120.200 -0.011 0.000 2.070 92 E HA -0.291 4.060 4.350 0.001 0.000 0.197 92 E C 2.251 178.842 176.600 -0.015 0.000 1.004 92 E CA 2.092 58.485 56.400 -0.011 0.000 0.805 92 E CB -0.370 29.325 29.700 -0.008 0.000 0.744 92 E HN 0.861 nan 8.360 nan 0.000 0.451 93 Q N -0.110 119.679 119.800 -0.017 0.000 2.224 93 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 93 Q C 2.104 178.086 176.000 -0.030 0.000 0.970 93 Q CA 1.297 57.087 55.803 -0.021 0.000 0.865 93 Q CB -0.392 28.335 28.738 -0.018 0.000 0.922 93 Q HN 0.332 nan 8.270 nan 0.000 0.445 94 L N 0.784 121.988 121.223 -0.032 0.000 2.127 94 L HA -0.169 4.171 4.340 0.001 0.000 0.211 94 L C 2.322 179.156 176.870 -0.059 0.000 1.089 94 L CA 1.456 56.269 54.840 -0.045 0.000 0.757 94 L CB -0.479 41.557 42.059 -0.039 0.000 0.899 94 L HN 0.217 nan 8.230 nan 0.000 0.434 95 K N -0.493 119.880 120.400 -0.045 0.000 2.286 95 K HA -0.155 4.166 4.320 0.001 0.000 0.203 95 K C 2.004 178.563 176.600 -0.068 0.000 1.045 95 K CA 1.609 57.866 56.287 -0.049 0.000 0.935 95 K CB -0.294 32.192 32.500 -0.024 0.000 0.737 95 K HN 0.318 nan 8.250 nan 0.000 0.460 96 T N 0.504 115.022 114.554 -0.061 0.000 2.867 96 T HA -0.091 4.259 4.350 0.001 0.000 0.268 96 T C 1.797 176.437 174.700 -0.099 0.000 1.057 96 T CA 1.560 63.621 62.100 -0.064 0.000 1.136 96 T CB -0.161 68.680 68.868 -0.044 0.000 0.874 96 T HN 0.300 nan 8.240 nan 0.000 0.466 97 T N 1.342 115.825 114.554 -0.118 0.000 2.770 97 T HA -0.100 4.251 4.350 0.001 0.000 0.263 97 T C 2.354 176.899 174.700 -0.257 0.000 1.039 97 T CA 1.142 63.142 62.100 -0.168 0.000 1.142 97 T CB -0.756 68.018 68.868 -0.157 0.000 0.868 97 T HN 0.463 nan 8.240 nan 0.000 0.435 98 C N 2.354 121.492 119.300 -0.270 0.000 2.393 98 C HA -0.115 4.345 4.460 0.001 0.000 0.276 98 C C 2.768 177.392 174.990 -0.609 0.000 1.215 98 C CA 0.574 59.319 59.018 -0.454 0.000 1.743 98 C CB -1.366 26.212 27.740 -0.269 0.000 2.044 98 C HN 0.552 nan 8.230 nan 0.000 0.464 99 N N 1.483 120.017 118.700 -0.277 0.000 2.142 99 N HA -0.063 4.678 4.740 0.001 0.000 0.186 99 N C 1.893 177.331 175.510 -0.120 0.000 1.023 99 N CA 1.779 54.748 53.050 -0.134 0.000 0.852 99 N CB -0.775 37.684 38.487 -0.047 0.000 0.998 99 N HN 0.564 nan 8.380 nan 0.000 0.424 100 A N 0.396 123.132 122.820 -0.141 0.000 1.902 100 A HA -0.167 4.153 4.320 0.001 0.000 0.217 100 A C 2.671 180.179 177.584 -0.126 0.000 1.181 100 A CA 1.547 53.517 52.037 -0.111 0.000 0.623 100 A CB -1.225 17.716 19.000 -0.099 0.000 0.818 100 A HN 0.492 nan 8.150 nan 0.000 0.443 101 C N -0.761 118.437 119.300 -0.170 0.000 2.453 101 C HA -0.083 4.378 4.460 0.001 0.000 0.277 101 C C 2.533 177.555 174.990 0.053 0.000 1.262 101 C CA 1.344 60.316 59.018 -0.077 0.000 1.718 101 C CB -1.623 26.008 27.740 -0.183 0.000 2.031 101 C HN 0.747 nan 8.230 nan 0.000 0.480 102 H N -0.136 118.930 119.070 -0.007 0.000 2.353 102 H HA -0.200 4.356 4.556 0.001 0.000 0.298 102 H C 2.434 177.751 175.328 -0.018 0.000 1.103 102 H CA 2.030 58.091 56.048 0.022 0.000 1.293 102 H CB -0.146 29.625 29.762 0.014 0.000 1.372 102 H HN 0.630 nan 8.280 nan 0.000 0.501 103 Q N 0.703 120.540 119.800 0.061 0.000 2.084 103 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 103 Q C 2.149 178.090 176.000 -0.098 0.000 0.978 103 Q CA 1.277 57.072 55.803 -0.013 0.000 0.844 103 Q CB 0.076 28.792 28.738 -0.035 0.000 0.898 103 Q HN 0.434 nan 8.270 nan 0.000 0.426 104 K N -0.679 119.575 120.400 -0.242 0.000 2.062 104 K HA -0.101 4.220 4.320 0.001 0.000 0.205 104 K C 1.136 177.434 176.600 -0.504 0.000 1.051 104 K CA 1.255 57.201 56.287 -0.569 0.000 0.941 104 K CB 0.210 32.044 32.500 -1.111 0.000 0.719 104 K HN 0.291 nan 8.250 nan 0.000 0.440 105 Y N -0.875 119.498 120.300 0.122 0.000 2.448 105 Y HA 0.206 4.756 4.550 0.001 0.000 0.257 105 Y C 1.017 176.985 175.900 0.112 0.000 1.089 105 Y CA -0.871 57.306 58.100 0.128 0.000 1.245 105 Y CB 0.615 39.197 38.460 0.204 0.000 1.282 105 Y HN -0.125 nan 8.280 nan 0.000 0.529 106 R N 0.000 120.631 120.500 0.218 0.000 2.786 106 R HA 0.000 4.341 4.340 0.001 0.000 0.208 106 R CA 0.000 56.172 56.100 0.119 0.000 0.921 106 R CB 0.000 30.307 30.300 0.012 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535