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 3de8_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN 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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N -0.000 120.399 120.400 -0.002 0.000 2.387 2 D HA 0.414 5.052 4.640 -0.003 0.000 0.251 2 D C 1.252 177.561 176.300 0.016 0.000 1.141 2 D CA -0.596 53.407 54.000 0.004 0.000 0.987 2 D CB 0.396 41.200 40.800 0.007 0.000 1.116 2 D HN 0.427 nan 8.370 nan 0.000 0.491 3 L N -0.208 121.034 121.223 0.031 0.000 2.013 3 L HA -0.265 4.073 4.340 -0.003 0.000 0.212 3 L C 2.176 179.094 176.870 0.080 0.000 1.073 3 L CA 2.430 57.311 54.840 0.069 0.000 0.753 3 L CB -0.458 41.670 42.059 0.115 0.000 0.890 3 L HN 0.642 nan 8.230 nan 0.000 0.432 4 E N -0.954 119.284 120.200 0.062 0.000 2.106 4 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 4 E C 1.652 178.281 176.600 0.048 0.000 0.984 4 E CA 1.421 57.856 56.400 0.058 0.000 0.806 4 E CB -0.497 29.226 29.700 0.039 0.000 0.750 4 E HN 0.401 nan 8.360 nan 0.000 0.458 5 D N 0.653 121.074 120.400 0.034 0.000 2.117 5 D HA -0.118 4.520 4.640 -0.003 0.000 0.197 5 D C 1.530 177.849 176.300 0.032 0.000 0.987 5 D CA 1.065 55.081 54.000 0.027 0.000 0.829 5 D CB -0.327 40.482 40.800 0.016 0.000 0.961 5 D HN 0.193 nan 8.370 nan 0.000 0.460 6 N N 0.424 119.143 118.700 0.033 0.000 2.104 6 N HA -0.122 4.617 4.740 -0.003 0.000 0.190 6 N C 1.830 177.383 175.510 0.072 0.000 1.024 6 N CA 0.771 53.843 53.050 0.035 0.000 0.853 6 N CB -0.228 38.264 38.487 0.008 0.000 1.008 6 N HN 0.208 nan 8.380 nan 0.000 0.424 7 M N 1.135 120.795 119.600 0.099 0.000 2.132 7 M HA -0.043 4.435 4.480 -0.003 0.000 0.263 7 M C 1.727 178.082 176.300 0.092 0.000 1.065 7 M CA 1.128 56.506 55.300 0.130 0.000 1.122 7 M CB -0.850 31.839 32.600 0.148 0.000 1.365 7 M HN 0.104 nan 8.290 nan 0.000 0.411 8 E N -0.315 119.924 120.200 0.064 0.000 2.077 8 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 8 E C 2.029 178.655 176.600 0.044 0.000 0.989 8 E CA 1.490 57.918 56.400 0.047 0.000 0.800 8 E CB -0.557 29.163 29.700 0.034 0.000 0.746 8 E HN 0.461 nan 8.360 nan 0.000 0.452 9 T N 2.149 116.727 114.554 0.041 0.000 2.746 9 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 9 T C 2.155 176.880 174.700 0.042 0.000 1.039 9 T CA 0.831 62.951 62.100 0.035 0.000 1.142 9 T CB -0.235 68.649 68.868 0.027 0.000 0.866 9 T HN 0.077 nan 8.240 nan 0.000 0.444 10 L N 0.920 122.178 121.223 0.058 0.000 2.017 10 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 10 L C 2.642 179.546 176.870 0.057 0.000 1.073 10 L CA 1.356 56.235 54.840 0.064 0.000 0.745 10 L CB -0.553 41.562 42.059 0.093 0.000 0.894 10 L HN 0.253 nan 8.230 nan 0.000 0.432 11 N N -0.074 118.665 118.700 0.064 0.000 2.084 11 N HA -0.202 4.537 4.740 -0.003 0.000 0.190 11 N C 1.484 177.017 175.510 0.039 0.000 1.030 11 N CA 1.494 54.578 53.050 0.056 0.000 0.849 11 N CB -0.012 38.512 38.487 0.062 0.000 1.012 11 N HN 0.181 nan 8.380 nan 0.000 0.423 12 D N -0.239 120.181 120.400 0.034 0.000 2.123 12 D HA -0.112 4.527 4.640 -0.003 0.000 0.196 12 D C 1.393 177.706 176.300 0.022 0.000 0.992 12 D CA 1.092 55.107 54.000 0.025 0.000 0.833 12 D CB -0.612 40.202 40.800 0.022 0.000 0.954 12 D HN 0.419 nan 8.370 nan 0.000 0.455 13 N N -0.222 118.492 118.700 0.024 0.000 2.331 13 N HA -0.071 4.667 4.740 -0.003 0.000 0.180 13 N C 1.522 177.043 175.510 0.018 0.000 1.019 13 N CA 0.080 53.141 53.050 0.019 0.000 0.881 13 N CB 0.012 38.511 38.487 0.019 0.000 0.972 13 N HN -0.013 nan 8.380 nan 0.000 0.435 14 L N 1.530 122.767 121.223 0.023 0.000 2.046 14 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 14 L C 1.642 178.522 176.870 0.016 0.000 1.077 14 L CA 1.727 56.579 54.840 0.020 0.000 0.747 14 L CB -0.452 41.622 42.059 0.024 0.000 0.896 14 L HN 0.071 nan 8.230 nan 0.000 0.432 15 K N -1.596 118.815 120.400 0.018 0.000 2.097 15 K HA -0.116 4.203 4.320 -0.003 0.000 0.206 15 K C 1.981 178.587 176.600 0.011 0.000 1.049 15 K CA 1.234 57.530 56.287 0.015 0.000 0.933 15 K CB -0.328 32.181 32.500 0.016 0.000 0.717 15 K HN 0.154 nan 8.250 nan 0.000 0.442 16 V N 1.739 121.660 119.914 0.011 0.000 2.295 16 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 16 V C 2.143 178.241 176.094 0.007 0.000 1.049 16 V CA 1.677 63.982 62.300 0.009 0.000 1.024 16 V CB -0.356 31.472 31.823 0.009 0.000 0.648 16 V HN 0.261 nan 8.190 nan 0.000 0.447 17 I N -0.101 120.473 120.570 0.008 0.000 2.226 17 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 17 I C 2.579 178.699 176.117 0.005 0.000 1.100 17 I CA 1.934 63.237 61.300 0.006 0.000 1.374 17 I CB -0.367 37.637 38.000 0.006 0.000 1.057 17 I HN 0.402 nan 8.210 nan 0.000 0.413 18 E N 1.386 121.590 120.200 0.006 0.000 2.118 18 E HA -0.244 4.105 4.350 -0.003 0.000 0.195 18 E C 1.829 178.432 176.600 0.005 0.000 0.992 18 E CA 1.305 57.708 56.400 0.006 0.000 0.804 18 E CB 0.148 29.853 29.700 0.007 0.000 0.741 18 E HN 0.439 nan 8.360 nan 0.000 0.458 19 K N -0.105 120.298 120.400 0.005 0.000 2.361 19 K HA 0.209 4.527 4.320 -0.003 0.000 0.194 19 K C 0.501 177.103 176.600 0.003 0.000 1.032 19 K CA 0.162 56.452 56.287 0.004 0.000 1.048 19 K CB 0.668 33.171 32.500 0.005 0.000 0.842 19 K HN 0.047 nan 8.250 nan 0.000 0.526 20 A N 2.605 125.427 122.820 0.003 0.000 2.507 20 A HA -0.048 4.270 4.320 -0.003 0.000 0.235 20 A C 0.405 177.990 177.584 0.001 0.000 1.070 20 A CA 0.486 52.524 52.037 0.002 0.000 0.768 20 A CB 0.082 19.083 19.000 0.001 0.000 1.011 20 A HN 0.395 nan 8.150 nan 0.000 0.502 21 D N -0.986 119.414 120.400 0.000 0.000 2.449 21 D HA 0.130 4.768 4.640 -0.003 0.000 0.210 21 D C 0.068 176.367 176.300 -0.001 0.000 1.094 21 D CA 0.410 54.410 54.000 -0.000 0.000 0.846 21 D CB 0.000 40.800 40.800 0.000 0.000 1.003 21 D HN 0.631 nan 8.370 nan 0.000 0.504 22 N N -0.969 117.731 118.700 -0.001 0.000 2.571 22 N HA 0.521 5.259 4.740 -0.003 0.000 0.273 22 N C 0.373 175.881 175.510 -0.003 0.000 1.340 22 N CA -0.540 52.508 53.050 -0.002 0.000 0.789 22 N CB 1.407 39.892 38.487 -0.002 0.000 1.514 22 N HN -0.102 nan 8.380 nan 0.000 0.499 23 A N -0.049 122.768 122.820 -0.005 0.000 2.014 23 A HA 0.213 4.531 4.320 -0.003 0.000 0.218 23 A C 2.012 179.590 177.584 -0.009 0.000 1.163 23 A CA 1.532 53.565 52.037 -0.007 0.000 0.652 23 A CB -1.341 17.655 19.000 -0.007 0.000 0.808 23 A HN 0.856 nan 8.150 nan 0.000 0.449 24 A N -0.442 122.373 122.820 -0.007 0.000 1.902 24 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 24 A C 2.105 179.685 177.584 -0.007 0.000 1.181 24 A CA 1.663 53.695 52.037 -0.008 0.000 0.623 24 A CB -0.506 18.491 19.000 -0.006 0.000 0.818 24 A HN 0.626 nan 8.150 nan 0.000 0.443 25 Q N -0.562 119.235 119.800 -0.005 0.000 2.050 25 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 25 Q C 2.162 178.160 176.000 -0.003 0.000 0.980 25 Q CA 1.742 57.544 55.803 -0.003 0.000 0.840 25 Q CB -0.326 28.412 28.738 -0.001 0.000 0.898 25 Q HN 0.496 nan 8.270 nan 0.000 0.424 26 V N 1.252 121.164 119.914 -0.004 0.000 2.307 26 V HA -0.278 3.840 4.120 -0.003 0.000 0.245 26 V C 2.261 178.351 176.094 -0.007 0.000 1.045 26 V CA 1.964 64.262 62.300 -0.004 0.000 1.024 26 V CB -0.586 31.234 31.823 -0.005 0.000 0.651 26 V HN 0.338 nan 8.190 nan 0.000 0.449 27 K N 0.310 120.703 120.400 -0.012 0.000 2.063 27 K HA -0.308 4.010 4.320 -0.003 0.000 0.208 27 K C 1.916 178.509 176.600 -0.013 0.000 1.048 27 K CA 2.377 58.654 56.287 -0.018 0.000 0.928 27 K CB -0.326 32.161 32.500 -0.023 0.000 0.713 27 K HN 0.575 nan 8.250 nan 0.000 0.442 28 D N -0.292 120.102 120.400 -0.009 0.000 2.097 28 D HA -0.118 4.520 4.640 -0.003 0.000 0.197 28 D C 1.734 178.033 176.300 -0.002 0.000 0.984 28 D CA 1.530 55.527 54.000 -0.006 0.000 0.826 28 D CB -0.054 40.744 40.800 -0.004 0.000 0.973 28 D HN 0.333 nan 8.370 nan 0.000 0.460 29 A N 0.141 122.961 122.820 0.000 0.000 1.877 29 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 29 A C 2.405 179.993 177.584 0.007 0.000 1.186 29 A CA 1.211 53.251 52.037 0.005 0.000 0.620 29 A CB -0.950 18.054 19.000 0.006 0.000 0.822 29 A HN 0.377 nan 8.150 nan 0.000 0.443 30 L N -0.641 120.585 121.223 0.004 0.000 2.083 30 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 30 L C 2.780 179.655 176.870 0.009 0.000 1.083 30 L CA 1.704 56.548 54.840 0.007 0.000 0.752 30 L CB -0.853 41.206 42.059 0.001 0.000 0.899 30 L HN 0.363 nan 8.230 nan 0.000 0.433 31 T N -0.482 114.073 114.554 0.002 0.000 2.720 31 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 31 T C 1.897 176.600 174.700 0.005 0.000 1.037 31 T CA 1.324 63.425 62.100 0.001 0.000 1.144 31 T CB -0.101 68.763 68.868 -0.006 0.000 0.864 31 T HN 0.304 nan 8.240 nan 0.000 0.444 32 K N 0.594 120.998 120.400 0.005 0.000 2.097 32 K HA 0.078 4.397 4.320 -0.003 0.000 0.205 32 K C 2.407 179.014 176.600 0.013 0.000 1.050 32 K CA 1.136 57.428 56.287 0.007 0.000 0.938 32 K CB -0.227 32.277 32.500 0.007 0.000 0.718 32 K HN 0.338 nan 8.250 nan 0.000 0.442 33 M N 0.225 119.836 119.600 0.018 0.000 2.117 33 M HA -0.160 4.318 4.480 -0.003 0.000 0.262 33 M C 2.399 178.718 176.300 0.031 0.000 1.065 33 M CA 1.420 56.738 55.300 0.029 0.000 1.114 33 M CB -0.271 32.348 32.600 0.032 0.000 1.361 33 M HN 0.105 nan 8.290 nan 0.000 0.408 34 R N 0.689 121.205 120.500 0.027 0.000 2.096 34 R HA -0.195 4.143 4.340 -0.003 0.000 0.240 34 R C 2.139 178.444 176.300 0.009 0.000 1.139 34 R CA 2.003 58.118 56.100 0.026 0.000 0.952 34 R CB -0.333 29.983 30.300 0.026 0.000 0.854 34 R HN 0.380 nan 8.270 nan 0.000 0.436 35 A N 0.485 123.305 122.820 0.001 0.000 1.902 35 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 35 A C 2.351 179.921 177.584 -0.023 0.000 1.181 35 A CA 1.629 53.658 52.037 -0.013 0.000 0.623 35 A CB -0.716 18.278 19.000 -0.010 0.000 0.818 35 A HN 0.568 nan 8.150 nan 0.000 0.443 36 A N -0.061 122.753 122.820 -0.009 0.000 1.877 36 A HA 0.153 4.471 4.320 -0.003 0.000 0.216 36 A C 2.516 180.075 177.584 -0.042 0.000 1.186 36 A CA 2.125 54.154 52.037 -0.013 0.000 0.620 36 A CB -1.049 17.962 19.000 0.018 0.000 0.822 36 A HN 1.057 nan 8.150 nan 0.000 0.443 37 A N -0.325 122.492 122.820 -0.005 0.000 1.902 37 A HA -0.044 4.275 4.320 -0.003 0.000 0.217 37 A C 2.168 179.652 177.584 -0.166 0.000 1.181 37 A CA 1.516 53.557 52.037 0.008 0.000 0.623 37 A CB -0.598 18.477 19.000 0.125 0.000 0.818 37 A HN 0.475 nan 8.150 nan 0.000 0.443 38 L N -0.755 120.404 121.223 -0.106 0.000 2.093 38 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 38 L C 2.372 179.133 176.870 -0.182 0.000 1.085 38 L CA 1.511 56.273 54.840 -0.129 0.000 0.755 38 L CB -0.465 41.553 42.059 -0.068 0.000 0.904 38 L HN 0.375 nan 8.230 nan 0.000 0.435 39 D N 0.168 120.472 120.400 -0.160 0.000 2.097 39 D HA -0.136 4.503 4.640 -0.003 0.000 0.197 39 D C 2.180 178.346 176.300 -0.222 0.000 0.984 39 D CA 1.360 55.273 54.000 -0.144 0.000 0.826 39 D CB 0.172 40.919 40.800 -0.089 0.000 0.973 39 D HN 0.201 nan 8.370 nan 0.000 0.460 40 A N 0.366 122.980 122.820 -0.342 0.000 1.972 40 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 40 A C 2.157 179.260 177.584 -0.801 0.000 1.169 40 A CA 1.791 53.525 52.037 -0.504 0.000 0.635 40 A CB -0.812 17.825 19.000 -0.605 0.000 0.810 40 A HN 0.405 nan 8.150 nan 0.000 0.446 41 Q N -0.246 118.965 119.800 -0.982 0.000 2.291 41 Q HA -0.144 4.194 4.340 -0.003 0.000 0.206 41 Q C 1.354 177.219 176.000 -0.226 0.000 0.976 41 Q CA 1.590 56.946 55.803 -0.744 0.000 0.875 41 Q CB -0.069 28.418 28.738 -0.418 0.000 0.927 41 Q HN 0.683 nan 8.270 nan 0.000 0.450 42 K N -0.485 119.814 120.400 -0.169 0.000 2.404 42 K HA 0.207 4.526 4.320 -0.003 0.000 0.194 42 K C 0.079 176.679 176.600 -0.001 0.000 1.023 42 K CA 0.063 56.316 56.287 -0.056 0.000 1.094 42 K CB 0.669 33.131 32.500 -0.065 0.000 0.841 42 K HN 0.103 nan 8.250 nan 0.000 0.523 43 A N 1.109 123.950 122.820 0.035 0.000 2.286 43 A HA 0.303 4.622 4.320 -0.003 0.000 0.286 43 A C -0.168 177.442 177.584 0.044 0.000 1.097 43 A CA -0.203 51.866 52.037 0.053 0.000 0.821 43 A CB 0.566 19.607 19.000 0.069 0.000 1.076 43 A HN 0.050 nan 8.150 nan 0.000 0.490 44 T N 4.271 118.787 114.554 -0.064 0.000 2.770 44 T HA 0.510 4.859 4.350 -0.003 0.000 0.297 44 T C -2.422 172.141 174.700 -0.230 0.000 0.997 44 T CA -0.745 61.239 62.100 -0.194 0.000 0.949 44 T CB 0.813 69.605 68.868 -0.126 0.000 0.941 44 T HN 0.584 nan 8.240 nan 0.000 0.457 45 P HA 0.232 nan 4.420 nan 0.000 0.272 45 P C -2.153 175.055 177.300 -0.152 0.000 1.230 45 P CA -1.549 61.398 63.100 -0.256 0.000 0.788 45 P CB 0.475 31.950 31.700 -0.376 0.000 0.949 46 P HA -0.147 nan 4.420 nan 0.000 0.216 46 P C 1.089 178.369 177.300 -0.034 0.000 1.150 46 P CA 1.963 65.040 63.100 -0.038 0.000 0.843 46 P CB -0.099 31.595 31.700 -0.010 0.000 0.787 47 K N -0.994 119.395 120.400 -0.019 0.000 2.486 47 K HA 0.077 4.396 4.320 -0.003 0.000 0.194 47 K C 1.166 177.762 176.600 -0.007 0.000 1.033 47 K CA 0.609 56.903 56.287 0.012 0.000 1.004 47 K CB -0.122 32.419 32.500 0.068 0.000 0.798 47 K HN 0.263 nan 8.250 nan 0.000 0.495 48 L N -0.031 121.143 121.223 -0.083 0.000 3.014 48 L HA 0.120 4.459 4.340 -0.003 0.000 0.263 48 L C 1.578 178.386 176.870 -0.103 0.000 1.207 48 L CA -0.129 54.642 54.840 -0.114 0.000 1.017 48 L CB 0.407 42.313 42.059 -0.255 0.000 1.360 48 L HN -0.022 nan 8.230 nan 0.000 0.560 49 E N 1.353 121.508 120.200 -0.075 0.000 2.110 49 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 49 E C 0.933 177.507 176.600 -0.043 0.000 0.988 49 E CA 1.515 57.879 56.400 -0.061 0.000 0.804 49 E CB 0.171 29.845 29.700 -0.043 0.000 0.745 49 E HN 0.329 nan 8.360 nan 0.000 0.458 50 D N -0.175 120.206 120.400 -0.031 0.000 2.388 50 D HA 0.078 4.716 4.640 -0.003 0.000 0.221 50 D C -0.240 176.052 176.300 -0.015 0.000 1.133 50 D CA -0.005 53.984 54.000 -0.018 0.000 0.831 50 D CB 0.367 41.161 40.800 -0.010 0.000 0.962 50 D HN -0.037 nan 8.370 nan 0.000 0.502 51 K N 0.626 121.012 120.400 -0.024 0.000 2.118 51 K HA 0.290 4.608 4.320 -0.003 0.000 0.254 51 K C 0.025 176.615 176.600 -0.017 0.000 0.961 51 K CA -0.473 55.804 56.287 -0.017 0.000 0.876 51 K CB 1.258 33.745 32.500 -0.022 0.000 1.077 51 K HN -0.157 nan 8.250 nan 0.000 0.440 52 S N 2.678 118.376 115.700 -0.005 0.000 2.579 52 S HA 0.097 4.565 4.470 -0.003 0.000 0.275 52 S C -1.664 172.938 174.600 0.002 0.000 1.345 52 S CA -0.921 57.279 58.200 -0.000 0.000 1.031 52 S CB 0.463 63.667 63.200 0.006 0.000 0.892 52 S HN 0.520 nan 8.310 nan 0.000 0.529 53 P HA -0.111 nan 4.420 nan 0.000 0.218 53 P C 0.546 177.868 177.300 0.038 0.000 1.149 53 P CA 1.297 64.405 63.100 0.014 0.000 0.817 53 P CB -0.129 31.577 31.700 0.011 0.000 0.785 54 D N -0.592 119.831 120.400 0.038 0.000 2.342 54 D HA 0.002 4.640 4.640 -0.003 0.000 0.221 54 D C 0.312 176.644 176.300 0.054 0.000 1.101 54 D CA -0.083 53.950 54.000 0.055 0.000 0.837 54 D CB -0.466 40.355 40.800 0.034 0.000 0.938 54 D HN 0.128 nan 8.370 nan 0.000 0.508 55 S N 0.718 116.447 115.700 0.049 0.000 2.566 55 S HA 0.064 4.533 4.470 -0.003 0.000 0.280 55 S C -1.535 173.117 174.600 0.086 0.000 1.343 55 S CA -0.706 57.523 58.200 0.048 0.000 1.036 55 S CB 1.119 64.340 63.200 0.034 0.000 0.866 55 S HN -0.171 nan 8.310 nan 0.000 0.526 56 P HA -0.113 nan 4.420 nan 0.000 0.216 56 P C 1.023 178.430 177.300 0.179 0.000 1.150 56 P CA 1.391 64.563 63.100 0.121 0.000 0.843 56 P CB 0.012 31.768 31.700 0.093 0.000 0.787 57 E N -1.610 118.669 120.200 0.131 0.000 2.046 57 E HA -0.075 4.274 4.350 -0.003 0.000 0.190 57 E C 2.001 178.581 176.600 -0.032 0.000 0.982 57 E CA 1.114 57.573 56.400 0.099 0.000 0.800 57 E CB -0.724 29.027 29.700 0.085 0.000 0.756 57 E HN 0.113 nan 8.360 nan 0.000 0.449 58 M N 0.103 119.707 119.600 0.007 0.000 2.175 58 M HA -0.121 4.358 4.480 -0.003 0.000 0.264 58 M C 2.243 178.642 176.300 0.166 0.000 1.063 58 M CA 1.450 56.770 55.300 0.034 0.000 1.119 58 M CB -1.001 31.610 32.600 0.018 0.000 1.377 58 M HN 0.305 nan 8.290 nan 0.000 0.415 59 H N -0.092 119.041 119.070 0.105 0.000 2.319 59 H HA -0.202 4.352 4.556 -0.004 0.000 0.299 59 H C 1.532 177.007 175.328 0.244 0.000 1.092 59 H CA 2.329 58.480 56.048 0.171 0.000 1.302 59 H CB -0.016 29.842 29.762 0.160 0.000 1.373 59 H HN 0.314 nan 8.280 nan 0.000 0.497 60 D N -0.284 120.247 120.400 0.217 0.000 2.117 60 D HA -0.182 4.457 4.640 -0.003 0.000 0.197 60 D C 2.276 178.665 176.300 0.149 0.000 0.987 60 D CA 1.030 55.143 54.000 0.189 0.000 0.829 60 D CB -0.577 40.410 40.800 0.312 0.000 0.961 60 D HN 0.304 nan 8.370 nan 0.000 0.460 61 F N 1.340 121.235 119.950 -0.091 0.000 2.069 61 F HA -0.131 4.396 4.527 0.000 0.000 0.298 61 F C 2.369 178.204 175.800 0.058 0.000 1.113 61 F CA 1.697 59.626 58.000 -0.119 0.000 1.214 61 F CB -0.247 38.586 39.000 -0.279 0.000 0.978 61 F HN -0.143 nan 8.300 nan 0.000 0.474 62 R N -0.889 119.673 120.500 0.103 0.000 2.091 62 R HA -0.195 4.143 4.340 -0.003 0.000 0.238 62 R C 2.265 178.501 176.300 -0.107 0.000 1.136 62 R CA 1.598 57.704 56.100 0.010 0.000 0.959 62 R CB -0.906 29.366 30.300 -0.046 0.000 0.856 62 R HN 0.453 nan 8.270 nan 0.000 0.437 63 H N -0.628 118.352 119.070 -0.150 0.000 2.457 63 H HA -0.036 4.518 4.556 -0.004 0.000 0.294 63 H C 2.099 177.337 175.328 -0.151 0.000 1.064 63 H CA 1.404 57.354 56.048 -0.164 0.000 1.330 63 H CB -0.147 29.468 29.762 -0.245 0.000 1.395 63 H HN 0.385 nan 8.280 nan 0.000 0.541 64 G N 0.020 108.743 108.800 -0.128 0.000 2.442 64 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 64 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 64 G C 1.398 176.046 174.900 -0.420 0.000 1.141 64 G CA 0.440 45.354 45.100 -0.310 0.000 0.763 64 G HN 0.282 nan 8.290 nan 0.000 0.554 65 F N 1.099 120.920 119.950 -0.215 0.000 2.259 65 F HA 0.062 4.587 4.527 -0.003 0.000 0.298 65 F C 2.402 178.131 175.800 -0.119 0.000 1.088 65 F CA 0.880 58.770 58.000 -0.183 0.000 1.358 65 F CB 0.026 38.886 39.000 -0.232 0.000 1.040 65 F HN 0.027 nan 8.300 nan 0.000 0.505 66 D N 0.531 120.955 120.400 0.039 0.000 2.123 66 D HA -0.170 4.468 4.640 -0.003 0.000 0.196 66 D C 2.456 178.767 176.300 0.018 0.000 0.992 66 D CA 1.192 55.202 54.000 0.017 0.000 0.833 66 D CB -0.203 40.602 40.800 0.008 0.000 0.954 66 D HN 0.119 nan 8.370 nan 0.000 0.455 67 I N 0.575 121.144 120.570 -0.003 0.000 2.179 67 I HA -0.197 3.971 4.170 -0.003 0.000 0.242 67 I C 2.505 178.613 176.117 -0.016 0.000 1.088 67 I CA 0.596 61.887 61.300 -0.014 0.000 1.357 67 I CB -0.900 37.075 38.000 -0.041 0.000 1.051 67 I HN 0.050 nan 8.210 nan 0.000 0.409 68 L N 0.502 121.700 121.223 -0.041 0.000 2.017 68 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 68 L C 2.493 179.385 176.870 0.036 0.000 1.073 68 L CA 1.559 56.388 54.840 -0.018 0.000 0.745 68 L CB -0.491 41.544 42.059 -0.039 0.000 0.894 68 L HN -0.054 nan 8.230 nan 0.000 0.432 69 V N -0.111 119.837 119.914 0.057 0.000 2.407 69 V HA -0.224 3.895 4.120 -0.003 0.000 0.248 69 V C 2.560 178.702 176.094 0.079 0.000 1.055 69 V CA 1.764 64.103 62.300 0.064 0.000 1.049 69 V CB -1.474 30.378 31.823 0.049 0.000 0.662 69 V HN 0.648 nan 8.190 nan 0.000 0.455 70 G N -1.224 107.614 108.800 0.064 0.000 2.422 70 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 70 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 70 G C 1.499 176.478 174.900 0.132 0.000 1.146 70 G CA 0.704 45.861 45.100 0.094 0.000 0.769 70 G HN 0.541 nan 8.290 nan 0.000 0.547 71 Q N -0.328 119.518 119.800 0.076 0.000 2.119 71 Q HA 0.067 4.405 4.340 -0.003 0.000 0.201 71 Q C 2.586 178.624 176.000 0.064 0.000 0.972 71 Q CA 0.735 56.572 55.803 0.056 0.000 0.847 71 Q CB -0.147 28.604 28.738 0.021 0.000 0.903 71 Q HN 0.517 nan 8.270 nan 0.000 0.433 72 I N 0.320 120.934 120.570 0.073 0.000 2.226 72 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 72 I C 2.604 178.780 176.117 0.098 0.000 1.100 72 I CA 1.296 62.638 61.300 0.069 0.000 1.374 72 I CB -0.511 37.528 38.000 0.065 0.000 1.057 72 I HN 0.388 nan 8.210 nan 0.000 0.413 73 H N 1.296 120.396 119.070 0.050 0.000 2.290 73 H HA -0.222 4.327 4.556 -0.011 0.000 0.298 73 H C 1.587 177.008 175.328 0.155 0.000 1.087 73 H CA 2.191 58.292 56.048 0.089 0.000 1.291 73 H CB 0.003 29.822 29.762 0.095 0.000 1.369 73 H HN 0.293 nan 8.280 nan 0.000 0.492 74 D N 0.602 120.986 120.400 -0.026 0.000 2.144 74 D HA -0.090 4.549 4.640 -0.003 0.000 0.199 74 D C 2.262 178.541 176.300 -0.035 0.000 0.984 74 D CA 1.174 55.122 54.000 -0.086 0.000 0.834 74 D CB -0.455 40.338 40.800 -0.011 0.000 0.955 74 D HN 0.520 nan 8.370 nan 0.000 0.465 75 A N 1.115 123.930 122.820 -0.008 0.000 1.930 75 A HA -0.090 4.229 4.320 -0.003 0.000 0.217 75 A C 2.143 179.718 177.584 -0.015 0.000 1.175 75 A CA 0.618 52.652 52.037 -0.005 0.000 0.627 75 A CB -0.590 18.413 19.000 0.004 0.000 0.815 75 A HN 0.243 nan 8.150 nan 0.000 0.443 76 L N -0.949 120.255 121.223 -0.032 0.000 2.093 76 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 76 L C 2.303 179.104 176.870 -0.115 0.000 1.085 76 L CA 1.940 56.738 54.840 -0.069 0.000 0.755 76 L CB -0.995 41.022 42.059 -0.071 0.000 0.904 76 L HN 0.507 nan 8.230 nan 0.000 0.435 77 H N -0.058 118.918 119.070 -0.157 0.000 2.387 77 H HA -0.148 4.411 4.556 0.006 0.000 0.299 77 H C 2.394 177.671 175.328 -0.084 0.000 1.090 77 H CA 1.696 57.658 56.048 -0.142 0.000 1.332 77 H CB 0.123 29.757 29.762 -0.214 0.000 1.386 77 H HN 0.373 nan 8.280 nan 0.000 0.516 78 L N -0.029 121.221 121.223 0.044 0.000 2.056 78 L HA -0.135 4.204 4.340 -0.003 0.000 0.207 78 L C 2.947 179.817 176.870 0.000 0.000 1.078 78 L CA 0.956 55.805 54.840 0.016 0.000 0.749 78 L CB -0.420 41.641 42.059 0.005 0.000 0.901 78 L HN 0.190 nan 8.230 nan 0.000 0.433 79 A N 0.281 123.094 122.820 -0.013 0.000 1.898 79 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 79 A C 1.987 179.557 177.584 -0.024 0.000 1.181 79 A CA 1.980 54.006 52.037 -0.018 0.000 0.620 79 A CB -0.864 18.122 19.000 -0.022 0.000 0.819 79 A HN 0.538 nan 8.150 nan 0.000 0.442 80 N N -0.543 118.132 118.700 -0.041 0.000 2.348 80 N HA -0.152 4.587 4.740 -0.003 0.000 0.185 80 N C 1.071 176.572 175.510 -0.016 0.000 1.019 80 N CA 1.163 54.187 53.050 -0.045 0.000 0.880 80 N CB -0.095 38.335 38.487 -0.095 0.000 0.965 80 N HN 0.613 nan 8.380 nan 0.000 0.437 81 E N -0.595 119.605 120.200 -0.001 0.000 2.479 81 E HA 0.119 4.468 4.350 -0.003 0.000 0.193 81 E C 0.910 177.511 176.600 0.002 0.000 1.049 81 E CA -0.033 56.372 56.400 0.008 0.000 0.870 81 E CB 0.497 30.208 29.700 0.019 0.000 0.944 81 E HN 0.360 nan 8.360 nan 0.000 0.492 82 G N 1.914 110.712 108.800 -0.003 0.000 2.148 82 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.254 82 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.254 82 G C 0.125 175.024 174.900 -0.002 0.000 0.981 82 G CA 0.079 45.176 45.100 -0.003 0.000 0.670 82 G HN 0.193 nan 8.290 nan 0.000 0.528 83 K N 1.051 121.450 120.400 -0.001 0.000 2.142 83 K HA 0.445 4.763 4.320 -0.003 0.000 0.250 83 K C 1.686 178.284 176.600 -0.002 0.000 1.148 83 K CA -0.267 56.019 56.287 -0.001 0.000 1.040 83 K CB 1.009 33.509 32.500 0.000 0.000 1.569 83 K HN 0.137 nan 8.250 nan 0.000 0.361 84 V N 2.154 122.067 119.914 -0.002 0.000 2.261 84 V HA -0.287 3.832 4.120 -0.003 0.000 0.246 84 V C 2.049 178.141 176.094 -0.002 0.000 1.047 84 V CA 1.611 63.910 62.300 -0.003 0.000 1.015 84 V CB -0.290 31.532 31.823 -0.002 0.000 0.642 84 V HN 0.622 nan 8.190 nan 0.000 0.446 85 K N -0.125 120.274 120.400 -0.002 0.000 2.057 85 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 85 K C 2.188 178.787 176.600 -0.002 0.000 1.049 85 K CA 1.694 57.980 56.287 -0.001 0.000 0.931 85 K CB -0.217 32.283 32.500 -0.001 0.000 0.714 85 K HN 0.563 nan 8.250 nan 0.000 0.440 86 E N 0.469 120.668 120.200 -0.002 0.000 2.077 86 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 86 E C 2.054 178.652 176.600 -0.003 0.000 0.989 86 E CA 1.054 57.453 56.400 -0.003 0.000 0.800 86 E CB -0.093 29.605 29.700 -0.003 0.000 0.746 86 E HN 0.330 nan 8.360 nan 0.000 0.452 87 A N 1.187 124.006 122.820 -0.002 0.000 1.930 87 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 87 A C 2.041 179.624 177.584 -0.001 0.000 1.175 87 A CA 1.227 53.262 52.037 -0.003 0.000 0.627 87 A CB -0.357 18.641 19.000 -0.004 0.000 0.815 87 A HN 0.165 nan 8.150 nan 0.000 0.443 88 Q N -0.597 119.202 119.800 -0.001 0.000 2.084 88 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 88 Q C 2.431 178.431 176.000 -0.000 0.000 0.978 88 Q CA 1.411 57.214 55.803 0.000 0.000 0.844 88 Q CB -0.390 28.348 28.738 0.000 0.000 0.898 88 Q HN 0.687 nan 8.270 nan 0.000 0.426 89 A N 1.033 123.852 122.820 -0.001 0.000 1.902 89 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 89 A C 2.275 179.858 177.584 -0.002 0.000 1.181 89 A CA 1.616 53.652 52.037 -0.002 0.000 0.623 89 A CB -0.738 18.261 19.000 -0.003 0.000 0.818 89 A HN 0.405 nan 8.150 nan 0.000 0.443 90 A N -0.267 122.551 122.820 -0.002 0.000 1.930 90 A HA 0.219 4.538 4.320 -0.003 0.000 0.217 90 A C 2.467 180.051 177.584 -0.000 0.000 1.175 90 A CA 1.870 53.906 52.037 -0.002 0.000 0.627 90 A CB -0.889 18.110 19.000 -0.002 0.000 0.815 90 A HN 1.004 nan 8.150 nan 0.000 0.443 91 A N -0.652 122.169 122.820 0.001 0.000 1.898 91 A HA -0.136 4.183 4.320 -0.003 0.000 0.216 91 A C 2.003 179.587 177.584 0.001 0.000 1.181 91 A CA 1.658 53.697 52.037 0.003 0.000 0.620 91 A CB -0.421 18.582 19.000 0.005 0.000 0.819 91 A HN 0.415 nan 8.150 nan 0.000 0.442 92 E N 0.005 120.205 120.200 -0.000 0.000 2.085 92 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 92 E C 2.076 178.673 176.600 -0.006 0.000 0.994 92 E CA 1.270 57.670 56.400 -0.001 0.000 0.801 92 E CB -0.219 29.480 29.700 -0.001 0.000 0.743 92 E HN 0.615 nan 8.360 nan 0.000 0.453 93 Q N 0.066 119.862 119.800 -0.007 0.000 2.364 93 Q HA -0.031 4.308 4.340 -0.003 0.000 0.207 93 Q C 2.438 178.427 176.000 -0.017 0.000 0.970 93 Q CA 0.290 56.086 55.803 -0.011 0.000 0.888 93 Q CB -0.362 28.371 28.738 -0.009 0.000 0.951 93 Q HN 0.359 nan 8.270 nan 0.000 0.469 94 L N 0.601 121.814 121.223 -0.015 0.000 2.189 94 L HA -0.221 4.117 4.340 -0.003 0.000 0.214 94 L C 2.226 179.070 176.870 -0.042 0.000 1.097 94 L CA 1.273 56.098 54.840 -0.025 0.000 0.764 94 L CB -0.376 41.674 42.059 -0.015 0.000 0.900 94 L HN 0.185 nan 8.230 nan 0.000 0.436 95 K N -0.469 119.912 120.400 -0.033 0.000 2.209 95 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 95 K C 2.105 178.668 176.600 -0.061 0.000 1.048 95 K CA 1.803 58.066 56.287 -0.040 0.000 0.940 95 K CB -0.295 32.195 32.500 -0.017 0.000 0.729 95 K HN 0.523 nan 8.250 nan 0.000 0.451 96 T N -1.691 112.832 114.554 -0.053 0.000 2.867 96 T HA -0.097 4.251 4.350 -0.003 0.000 0.268 96 T C 1.966 176.612 174.700 -0.090 0.000 1.057 96 T CA 1.583 63.647 62.100 -0.059 0.000 1.136 96 T CB -0.430 68.412 68.868 -0.043 0.000 0.874 96 T HN 0.027 nan 8.240 nan 0.000 0.466 97 T N 1.499 115.991 114.554 -0.103 0.000 2.812 97 T HA -0.056 4.292 4.350 -0.003 0.000 0.264 97 T C 2.381 176.944 174.700 -0.228 0.000 1.042 97 T CA 1.188 63.201 62.100 -0.144 0.000 1.140 97 T CB -0.859 67.931 68.868 -0.130 0.000 0.870 97 T HN 0.562 nan 8.240 nan 0.000 0.445 98 C N 2.107 121.263 119.300 -0.240 0.000 2.393 98 C HA -0.134 4.325 4.460 -0.003 0.000 0.276 98 C C 2.629 177.286 174.990 -0.554 0.000 1.215 98 C CA 0.714 59.480 59.018 -0.420 0.000 1.743 98 C CB -1.625 25.955 27.740 -0.267 0.000 2.044 98 C HN 0.644 nan 8.230 nan 0.000 0.464 99 N N 1.402 119.945 118.700 -0.262 0.000 2.069 99 N HA -0.127 4.611 4.740 -0.003 0.000 0.191 99 N C 1.916 177.360 175.510 -0.111 0.000 1.031 99 N CA 1.364 54.337 53.050 -0.128 0.000 0.852 99 N CB -0.282 38.173 38.487 -0.052 0.000 1.018 99 N HN 0.567 nan 8.380 nan 0.000 0.423 100 A N 0.494 123.238 122.820 -0.127 0.000 1.902 100 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 100 A C 2.517 180.043 177.584 -0.097 0.000 1.181 100 A CA 1.264 53.243 52.037 -0.096 0.000 0.623 100 A CB -1.187 17.759 19.000 -0.091 0.000 0.818 100 A HN 0.571 nan 8.150 nan 0.000 0.443 101 C N -0.801 118.418 119.300 -0.135 0.000 2.446 101 C HA -0.079 4.379 4.460 -0.003 0.000 0.277 101 C C 2.539 177.585 174.990 0.094 0.000 1.275 101 C CA 1.282 60.282 59.018 -0.030 0.000 1.727 101 C CB -1.631 26.031 27.740 -0.129 0.000 2.010 101 C HN 0.744 nan 8.230 nan 0.000 0.486 102 H N -0.648 118.432 119.070 0.015 0.000 2.387 102 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 102 H C 2.303 177.621 175.328 -0.017 0.000 1.099 102 H CA 1.686 57.753 56.048 0.031 0.000 1.315 102 H CB -0.031 29.745 29.762 0.024 0.000 1.380 102 H HN 0.457 nan 8.280 nan 0.000 0.513 103 Q N 0.622 120.460 119.800 0.062 0.000 2.226 103 Q HA -0.101 4.238 4.340 -0.003 0.000 0.204 103 Q C 1.832 177.767 176.000 -0.108 0.000 0.975 103 Q CA 1.377 57.169 55.803 -0.019 0.000 0.866 103 Q CB 0.227 28.941 28.738 -0.040 0.000 0.915 103 Q HN 0.395 nan 8.270 nan 0.000 0.440 104 K N -1.932 118.323 120.400 -0.243 0.000 2.168 104 K HA 0.046 4.364 4.320 -0.003 0.000 0.201 104 K C 0.897 177.168 176.600 -0.549 0.000 1.049 104 K CA 0.851 56.790 56.287 -0.580 0.000 0.974 104 K CB 0.339 32.133 32.500 -1.176 0.000 0.792 104 K HN 0.221 nan 8.250 nan 0.000 0.463 105 Y N -0.308 120.065 120.300 0.123 0.000 2.432 105 Y HA 0.249 4.796 4.550 -0.005 0.000 0.252 105 Y C 0.996 176.961 175.900 0.108 0.000 1.097 105 Y CA -0.814 57.360 58.100 0.123 0.000 1.250 105 Y CB 0.654 39.234 38.460 0.199 0.000 1.245 105 Y HN -0.137 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.627 120.500 0.212 0.000 2.786 106 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 106 R CA 0.000 56.168 56.100 0.114 0.000 0.921 106 R CB 0.000 30.301 30.300 0.002 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535