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 3nmi_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN 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 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N -0.053 120.349 120.400 0.004 0.000 2.398 2 D HA 0.332 4.972 4.640 -0.001 0.000 0.247 2 D C 1.083 177.396 176.300 0.023 0.000 1.227 2 D CA -0.408 53.598 54.000 0.010 0.000 0.980 2 D CB 0.397 41.204 40.800 0.012 0.000 1.106 2 D HN 0.578 nan 8.370 nan 0.000 0.493 3 L N 0.049 121.296 121.223 0.039 0.000 2.046 3 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 3 L C 2.049 178.971 176.870 0.087 0.000 1.077 3 L CA 1.800 56.685 54.840 0.076 0.000 0.747 3 L CB -0.854 41.275 42.059 0.116 0.000 0.896 3 L HN 0.513 nan 8.230 nan 0.000 0.432 4 E N -0.689 119.550 120.200 0.066 0.000 2.085 4 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 4 E C 1.753 178.383 176.600 0.050 0.000 0.994 4 E CA 1.389 57.823 56.400 0.057 0.000 0.801 4 E CB -0.213 29.509 29.700 0.038 0.000 0.743 4 E HN 0.539 nan 8.360 nan 0.000 0.453 5 D N 0.501 120.924 120.400 0.038 0.000 2.117 5 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 5 D C 1.680 178.001 176.300 0.035 0.000 0.982 5 D CA 0.664 54.682 54.000 0.030 0.000 0.828 5 D CB -0.327 40.484 40.800 0.019 0.000 0.967 5 D HN 0.085 nan 8.370 nan 0.000 0.464 6 N N 0.248 118.971 118.700 0.038 0.000 2.149 6 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 6 N C 1.781 177.337 175.510 0.076 0.000 1.019 6 N CA 0.743 53.819 53.050 0.042 0.000 0.857 6 N CB -0.190 38.310 38.487 0.022 0.000 0.997 6 N HN 0.202 nan 8.380 nan 0.000 0.426 7 M N 1.244 120.906 119.600 0.103 0.000 2.132 7 M HA -0.045 4.435 4.480 -0.001 0.000 0.263 7 M C 1.837 178.190 176.300 0.088 0.000 1.065 7 M CA 1.111 56.488 55.300 0.128 0.000 1.122 7 M CB -0.927 31.761 32.600 0.146 0.000 1.365 7 M HN 0.168 nan 8.290 nan 0.000 0.411 8 E N -0.317 119.920 120.200 0.062 0.000 2.085 8 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 8 E C 1.934 178.559 176.600 0.042 0.000 0.994 8 E CA 1.804 58.231 56.400 0.044 0.000 0.801 8 E CB -0.245 29.474 29.700 0.032 0.000 0.743 8 E HN 0.505 nan 8.360 nan 0.000 0.453 9 T N 1.911 116.489 114.554 0.041 0.000 2.746 9 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 9 T C 2.114 176.838 174.700 0.041 0.000 1.039 9 T CA 0.778 62.898 62.100 0.034 0.000 1.142 9 T CB -0.200 68.685 68.868 0.029 0.000 0.866 9 T HN 0.082 nan 8.240 nan 0.000 0.444 10 L N 0.825 122.082 121.223 0.057 0.000 2.017 10 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 10 L C 2.675 179.578 176.870 0.054 0.000 1.073 10 L CA 1.263 56.141 54.840 0.062 0.000 0.745 10 L CB -0.524 41.590 42.059 0.092 0.000 0.894 10 L HN 0.233 nan 8.230 nan 0.000 0.432 11 N N -0.028 118.709 118.700 0.060 0.000 2.058 11 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 11 N C 1.472 177.003 175.510 0.036 0.000 1.037 11 N CA 1.561 54.642 53.050 0.052 0.000 0.848 11 N CB -0.082 38.438 38.487 0.055 0.000 1.021 11 N HN 0.161 nan 8.380 nan 0.000 0.422 12 D N 0.211 120.630 120.400 0.032 0.000 2.160 12 D HA -0.190 4.450 4.640 -0.001 0.000 0.189 12 D C 1.451 177.763 176.300 0.021 0.000 1.003 12 D CA 1.071 55.086 54.000 0.024 0.000 0.846 12 D CB -0.623 40.190 40.800 0.021 0.000 0.949 12 D HN 0.393 nan 8.370 nan 0.000 0.446 13 N N 0.111 118.825 118.700 0.023 0.000 2.331 13 N HA -0.095 4.644 4.740 -0.001 0.000 0.180 13 N C 1.864 177.385 175.510 0.018 0.000 1.019 13 N CA 0.090 53.151 53.050 0.019 0.000 0.881 13 N CB -0.068 38.431 38.487 0.019 0.000 0.972 13 N HN 0.095 nan 8.380 nan 0.000 0.435 14 L N 2.254 123.490 121.223 0.022 0.000 2.012 14 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 14 L C 2.013 178.892 176.870 0.015 0.000 1.073 14 L CA 1.749 56.600 54.840 0.019 0.000 0.748 14 L CB -0.530 41.543 42.059 0.023 0.000 0.891 14 L HN 0.002 nan 8.230 nan 0.000 0.431 15 K N -1.434 118.976 120.400 0.016 0.000 1.985 15 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 15 K C 1.928 178.535 176.600 0.011 0.000 1.047 15 K CA 1.643 57.938 56.287 0.013 0.000 0.932 15 K CB -0.605 31.903 32.500 0.014 0.000 0.716 15 K HN 0.160 nan 8.250 nan 0.000 0.439 16 V N 2.241 122.161 119.914 0.011 0.000 2.313 16 V HA -0.326 3.793 4.120 -0.001 0.000 0.253 16 V C 2.219 178.317 176.094 0.008 0.000 1.070 16 V CA 1.941 64.246 62.300 0.009 0.000 1.057 16 V CB -0.557 31.272 31.823 0.010 0.000 0.653 16 V HN 0.315 nan 8.190 nan 0.000 0.450 17 I N 0.352 120.928 120.570 0.009 0.000 2.202 17 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 17 I C 2.638 178.759 176.117 0.006 0.000 1.091 17 I CA 1.979 63.284 61.300 0.007 0.000 1.368 17 I CB -0.613 37.392 38.000 0.008 0.000 1.058 17 I HN 0.536 nan 8.210 nan 0.000 0.410 18 E N 1.477 121.681 120.200 0.007 0.000 2.268 18 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 18 E C 0.649 177.252 176.600 0.005 0.000 0.995 18 E CA 0.786 57.189 56.400 0.005 0.000 0.836 18 E CB -0.190 29.514 29.700 0.006 0.000 0.763 18 E HN 0.421 nan 8.360 nan 0.000 0.491 19 K N 1.124 121.527 120.400 0.006 0.000 2.432 19 K HA 0.545 4.864 4.320 -0.001 0.000 0.226 19 K C -0.965 175.638 176.600 0.005 0.000 1.057 19 K CA -0.274 56.016 56.287 0.005 0.000 1.034 19 K CB 1.572 34.075 32.500 0.005 0.000 1.561 19 K HN 0.153 nan 8.250 nan 0.000 0.492 20 A N 1.066 123.888 122.820 0.004 0.000 2.564 20 A HA 0.371 4.691 4.320 -0.001 0.000 0.291 20 A C -0.912 176.674 177.584 0.003 0.000 1.102 20 A CA -0.738 51.301 52.037 0.004 0.000 0.660 20 A CB 1.021 20.024 19.000 0.004 0.000 1.283 20 A HN 0.419 nan 8.150 nan 0.000 0.430 21 D N -0.440 119.962 120.400 0.003 0.000 2.531 21 D HA 0.128 4.768 4.640 -0.001 0.000 0.263 21 D C -0.475 175.826 176.300 0.002 0.000 1.057 21 D CA 0.425 54.427 54.000 0.002 0.000 0.909 21 D CB 0.410 41.212 40.800 0.002 0.000 1.236 21 D HN 0.403 nan 8.370 nan 0.000 0.494 22 N N 0.025 118.726 118.700 0.002 0.000 2.265 22 N HA 0.363 5.103 4.740 -0.001 0.000 0.300 22 N C 0.307 175.819 175.510 0.002 0.000 1.148 22 N CA -0.387 52.664 53.050 0.002 0.000 0.772 22 N CB 2.162 40.651 38.487 0.002 0.000 1.434 22 N HN -0.118 nan 8.380 nan 0.000 0.481 23 A N 0.627 123.448 122.820 0.002 0.000 2.245 23 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 23 A C 1.620 179.205 177.584 0.002 0.000 1.171 23 A CA 2.153 54.191 52.037 0.002 0.000 0.688 23 A CB -0.430 18.571 19.000 0.002 0.000 0.781 23 A HN 0.693 nan 8.150 nan 0.000 0.479 24 A N -1.001 121.821 122.820 0.002 0.000 1.901 24 A HA 0.071 4.391 4.320 -0.001 0.000 0.210 24 A C 1.984 179.569 177.584 0.003 0.000 1.208 24 A CA 1.075 53.114 52.037 0.002 0.000 0.644 24 A CB -0.295 18.706 19.000 0.002 0.000 0.863 24 A HN 0.492 nan 8.150 nan 0.000 0.454 25 Q N -0.108 119.694 119.800 0.003 0.000 2.170 25 Q HA -0.064 4.276 4.340 -0.001 0.000 0.203 25 Q C 1.888 177.891 176.000 0.005 0.000 0.976 25 Q CA 1.666 57.471 55.803 0.004 0.000 0.858 25 Q CB -0.371 28.369 28.738 0.004 0.000 0.907 25 Q HN 0.441 nan 8.270 nan 0.000 0.433 26 V N 1.026 120.942 119.914 0.004 0.000 2.346 26 V HA -0.188 3.932 4.120 -0.001 0.000 0.244 26 V C 2.238 178.335 176.094 0.005 0.000 1.037 26 V CA 1.630 63.933 62.300 0.005 0.000 1.029 26 V CB -0.530 31.295 31.823 0.004 0.000 0.663 26 V HN 0.341 nan 8.190 nan 0.000 0.454 27 K N 0.334 120.736 120.400 0.004 0.000 2.097 27 K HA -0.282 4.038 4.320 -0.001 0.000 0.206 27 K C 1.939 178.542 176.600 0.004 0.000 1.049 27 K CA 2.084 58.373 56.287 0.004 0.000 0.933 27 K CB -0.484 32.018 32.500 0.003 0.000 0.717 27 K HN 0.502 nan 8.250 nan 0.000 0.442 28 D N 0.423 120.825 120.400 0.004 0.000 2.117 28 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 28 D C 1.667 177.970 176.300 0.006 0.000 0.987 28 D CA 1.446 55.449 54.000 0.005 0.000 0.829 28 D CB 0.061 40.864 40.800 0.004 0.000 0.961 28 D HN 0.322 nan 8.370 nan 0.000 0.460 29 A N 0.623 123.447 122.820 0.007 0.000 1.929 29 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 29 A C 2.645 180.235 177.584 0.010 0.000 1.176 29 A CA 0.614 52.657 52.037 0.009 0.000 0.628 29 A CB -0.704 18.301 19.000 0.009 0.000 0.816 29 A HN 0.324 nan 8.150 nan 0.000 0.444 30 L N -0.604 120.624 121.223 0.009 0.000 2.012 30 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 30 L C 2.819 179.695 176.870 0.009 0.000 1.073 30 L CA 1.885 56.730 54.840 0.009 0.000 0.748 30 L CB -0.828 41.236 42.059 0.007 0.000 0.891 30 L HN 0.351 nan 8.230 nan 0.000 0.431 31 T N -0.478 114.081 114.554 0.007 0.000 2.720 31 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 31 T C 1.852 176.556 174.700 0.006 0.000 1.037 31 T CA 1.333 63.436 62.100 0.005 0.000 1.144 31 T CB -0.103 68.767 68.868 0.004 0.000 0.864 31 T HN 0.307 nan 8.240 nan 0.000 0.444 32 K N 0.493 120.898 120.400 0.007 0.000 2.148 32 K HA 0.096 4.416 4.320 -0.001 0.000 0.204 32 K C 2.358 178.965 176.600 0.012 0.000 1.050 32 K CA 0.971 57.263 56.287 0.008 0.000 0.942 32 K CB -0.198 32.307 32.500 0.009 0.000 0.724 32 K HN 0.369 nan 8.250 nan 0.000 0.446 33 M N 0.234 119.843 119.600 0.016 0.000 2.099 33 M HA -0.150 4.330 4.480 -0.001 0.000 0.262 33 M C 2.445 178.759 176.300 0.022 0.000 1.067 33 M CA 1.444 56.758 55.300 0.024 0.000 1.124 33 M CB -0.261 32.354 32.600 0.026 0.000 1.353 33 M HN 0.097 nan 8.290 nan 0.000 0.410 34 R N 0.768 121.278 120.500 0.015 0.000 2.080 34 R HA -0.167 4.172 4.340 -0.001 0.000 0.236 34 R C 2.116 178.416 176.300 0.001 0.000 1.137 34 R CA 1.965 58.071 56.100 0.011 0.000 0.943 34 R CB -0.372 29.933 30.300 0.007 0.000 0.846 34 R HN 0.345 nan 8.270 nan 0.000 0.431 35 A N 0.410 123.229 122.820 -0.002 0.000 1.972 35 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 35 A C 2.296 179.869 177.584 -0.019 0.000 1.169 35 A CA 1.624 53.654 52.037 -0.011 0.000 0.635 35 A CB -0.616 18.380 19.000 -0.007 0.000 0.810 35 A HN 0.590 nan 8.150 nan 0.000 0.446 36 A N -0.410 122.405 122.820 -0.009 0.000 1.930 36 A HA 0.317 4.637 4.320 -0.001 0.000 0.215 36 A C 2.431 179.992 177.584 -0.038 0.000 1.176 36 A CA 1.597 53.627 52.037 -0.011 0.000 0.632 36 A CB -0.772 18.237 19.000 0.014 0.000 0.819 36 A HN 0.903 nan 8.150 nan 0.000 0.445 37 A N 0.031 122.839 122.820 -0.020 0.000 1.873 37 A HA 0.020 4.340 4.320 -0.001 0.000 0.215 37 A C 2.108 179.585 177.584 -0.178 0.000 1.186 37 A CA 1.377 53.387 52.037 -0.044 0.000 0.616 37 A CB -0.637 18.409 19.000 0.077 0.000 0.823 37 A HN 0.440 nan 8.150 nan 0.000 0.442 38 L N -0.360 120.804 121.223 -0.098 0.000 2.042 38 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 38 L C 2.376 179.163 176.870 -0.139 0.000 1.076 38 L CA 1.802 56.579 54.840 -0.105 0.000 0.749 38 L CB -0.590 41.437 42.059 -0.053 0.000 0.893 38 L HN 0.428 nan 8.230 nan 0.000 0.432 39 D N -0.036 120.292 120.400 -0.120 0.000 2.117 39 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 39 D C 2.158 178.356 176.300 -0.171 0.000 0.982 39 D CA 1.317 55.251 54.000 -0.111 0.000 0.828 39 D CB 0.120 40.879 40.800 -0.068 0.000 0.967 39 D HN 0.249 nan 8.370 nan 0.000 0.464 40 A N 0.074 122.730 122.820 -0.273 0.000 1.930 40 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 40 A C 2.156 179.372 177.584 -0.613 0.000 1.175 40 A CA 1.582 53.376 52.037 -0.404 0.000 0.627 40 A CB -0.827 17.866 19.000 -0.512 0.000 0.815 40 A HN 0.366 nan 8.150 nan 0.000 0.443 41 Q N -0.092 119.263 119.800 -0.741 0.000 2.268 41 Q HA -0.218 4.121 4.340 -0.001 0.000 0.210 41 Q C 1.458 177.358 176.000 -0.166 0.000 0.988 41 Q CA 1.897 57.389 55.803 -0.519 0.000 0.883 41 Q CB -0.110 28.466 28.738 -0.269 0.000 0.911 41 Q HN 0.714 nan 8.270 nan 0.000 0.430 42 K N -0.718 119.601 120.400 -0.134 0.000 2.426 42 K HA 0.173 4.493 4.320 -0.001 0.000 0.193 42 K C 0.250 176.840 176.600 -0.017 0.000 1.028 42 K CA 0.173 56.430 56.287 -0.049 0.000 1.047 42 K CB 0.487 32.958 32.500 -0.049 0.000 0.821 42 K HN 0.081 nan 8.250 nan 0.000 0.513 43 A N 1.491 124.306 122.820 -0.008 0.000 2.340 43 A HA 0.233 4.552 4.320 -0.001 0.000 0.268 43 A C -0.121 177.481 177.584 0.030 0.000 1.100 43 A CA -0.170 51.879 52.037 0.020 0.000 0.803 43 A CB 0.441 19.464 19.000 0.039 0.000 1.043 43 A HN 0.047 nan 8.150 nan 0.000 0.488 44 T N 4.917 119.446 114.554 -0.042 0.000 2.733 44 T HA 0.479 4.829 4.350 -0.001 0.000 0.294 44 T C -2.279 172.317 174.700 -0.174 0.000 0.956 44 T CA -0.646 61.369 62.100 -0.142 0.000 0.987 44 T CB 0.658 69.460 68.868 -0.111 0.000 0.920 44 T HN 0.601 nan 8.240 nan 0.000 0.470 45 P HA 0.186 nan 4.420 nan 0.000 0.269 45 P C -2.182 175.020 177.300 -0.165 0.000 1.209 45 P CA -1.445 61.503 63.100 -0.253 0.000 0.776 45 P CB 0.575 31.970 31.700 -0.509 0.000 0.876 46 P HA -0.202 nan 4.420 nan 0.000 0.217 46 P C 1.449 178.724 177.300 -0.042 0.000 1.162 46 P CA 2.077 65.154 63.100 -0.039 0.000 0.901 46 P CB -0.125 31.573 31.700 -0.004 0.000 0.793 47 K N -1.028 119.357 120.400 -0.024 0.000 2.281 47 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 47 K C 1.416 177.998 176.600 -0.030 0.000 1.046 47 K CA 0.953 57.245 56.287 0.008 0.000 0.938 47 K CB -0.361 32.194 32.500 0.092 0.000 0.737 47 K HN 0.246 nan 8.250 nan 0.000 0.458 48 L N -0.382 120.770 121.223 -0.117 0.000 2.857 48 L HA 0.130 4.469 4.340 -0.001 0.000 0.249 48 L C 1.239 178.036 176.870 -0.121 0.000 1.172 48 L CA -0.136 54.617 54.840 -0.147 0.000 0.980 48 L CB 0.244 42.124 42.059 -0.299 0.000 1.299 48 L HN 0.035 nan 8.230 nan 0.000 0.535 49 E N 1.218 121.364 120.200 -0.091 0.000 2.160 49 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 49 E C 1.335 177.906 176.600 -0.048 0.000 0.991 49 E CA 1.677 58.037 56.400 -0.067 0.000 0.810 49 E CB 0.129 29.800 29.700 -0.048 0.000 0.742 49 E HN 0.581 nan 8.360 nan 0.000 0.466 50 D N 0.201 120.578 120.400 -0.039 0.000 2.347 50 D HA -0.049 4.591 4.640 -0.001 0.000 0.213 50 D C 0.426 176.710 176.300 -0.026 0.000 0.985 50 D CA 0.461 54.445 54.000 -0.026 0.000 0.879 50 D CB 0.113 40.904 40.800 -0.016 0.000 0.919 50 D HN -0.002 nan 8.370 nan 0.000 0.526 51 K N 0.772 121.150 120.400 -0.036 0.000 2.090 51 K HA 0.250 4.569 4.320 -0.001 0.000 0.249 51 K C 0.186 176.768 176.600 -0.029 0.000 0.995 51 K CA -0.583 55.686 56.287 -0.030 0.000 0.914 51 K CB 1.648 34.125 32.500 -0.038 0.000 1.057 51 K HN -0.037 nan 8.250 nan 0.000 0.462 52 S N 1.435 117.124 115.700 -0.019 0.000 2.549 52 S HA 0.079 4.548 4.470 -0.001 0.000 0.283 52 S C -1.775 172.814 174.600 -0.018 0.000 1.320 52 S CA -1.072 57.119 58.200 -0.015 0.000 1.058 52 S CB 0.534 63.730 63.200 -0.006 0.000 0.882 52 S HN 0.254 nan 8.310 nan 0.000 0.498 53 P HA -0.075 nan 4.420 nan 0.000 0.221 53 P C 0.366 177.665 177.300 -0.002 0.000 1.145 53 P CA 1.197 64.289 63.100 -0.013 0.000 0.795 53 P CB -0.067 31.628 31.700 -0.009 0.000 0.775 54 D N -2.201 118.200 120.400 0.000 0.000 2.349 54 D HA -0.010 4.630 4.640 -0.001 0.000 0.214 54 D C 0.195 176.500 176.300 0.009 0.000 1.063 54 D CA -0.107 53.898 54.000 0.007 0.000 0.847 54 D CB -0.812 39.992 40.800 0.007 0.000 0.933 54 D HN 0.037 nan 8.370 nan 0.000 0.513 55 S N 0.015 115.718 115.700 0.005 0.000 2.563 55 S HA 0.087 4.557 4.470 -0.001 0.000 0.284 55 S C -1.461 173.151 174.600 0.020 0.000 1.331 55 S CA -0.844 57.362 58.200 0.010 0.000 1.047 55 S CB 1.199 64.400 63.200 0.002 0.000 0.859 55 S HN -0.143 nan 8.310 nan 0.000 0.514 56 P HA -0.087 nan 4.420 nan 0.000 0.216 56 P C 1.117 178.458 177.300 0.069 0.000 1.150 56 P CA 1.253 64.383 63.100 0.049 0.000 0.837 56 P CB 0.028 31.759 31.700 0.052 0.000 0.786 57 E N -1.357 118.883 120.200 0.066 0.000 2.051 57 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 57 E C 2.061 178.625 176.600 -0.060 0.000 0.991 57 E CA 1.270 57.711 56.400 0.069 0.000 0.799 57 E CB -0.772 28.971 29.700 0.073 0.000 0.748 57 E HN 0.135 nan 8.360 nan 0.000 0.449 58 M N -0.086 119.478 119.600 -0.059 0.000 2.117 58 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 58 M C 2.364 178.690 176.300 0.043 0.000 1.065 58 M CA 1.109 56.376 55.300 -0.055 0.000 1.114 58 M CB -0.973 31.599 32.600 -0.047 0.000 1.361 58 M HN 0.279 nan 8.290 nan 0.000 0.408 59 C N 0.375 119.701 119.300 0.044 0.000 2.440 59 C HA -0.160 4.299 4.460 -0.001 0.000 0.278 59 C C 2.405 177.441 174.990 0.078 0.000 1.295 59 C CA 1.100 60.154 59.018 0.060 0.000 1.738 59 C CB -1.194 26.573 27.740 0.044 0.000 1.987 59 C HN 0.580 nan 8.230 nan 0.000 0.492 60 D N -0.027 120.428 120.400 0.092 0.000 2.117 60 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 60 D C 1.849 178.229 176.300 0.133 0.000 0.987 60 D CA 1.163 55.239 54.000 0.127 0.000 0.829 60 D CB -0.344 40.583 40.800 0.212 0.000 0.961 60 D HN 0.468 nan 8.370 nan 0.000 0.460 61 F N 0.646 120.541 119.950 -0.091 0.000 2.134 61 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 61 F C 2.151 177.954 175.800 0.006 0.000 1.097 61 F CA 1.607 59.522 58.000 -0.142 0.000 1.264 61 F CB -0.366 38.420 39.000 -0.357 0.000 1.001 61 F HN 0.040 nan 8.300 nan 0.000 0.479 62 A N 0.323 123.261 122.820 0.196 0.000 1.873 62 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 62 A C 2.390 180.013 177.584 0.066 0.000 1.186 62 A CA 1.586 53.720 52.037 0.162 0.000 0.616 62 A CB -1.575 17.514 19.000 0.148 0.000 0.823 62 A HN 0.458 nan 8.150 nan 0.000 0.442 63 A N -0.406 122.435 122.820 0.035 0.000 1.978 63 A HA 0.056 4.376 4.320 -0.001 0.000 0.220 63 A C 2.359 179.913 177.584 -0.050 0.000 1.170 63 A CA 2.030 54.071 52.037 0.007 0.000 0.636 63 A CB -1.357 17.651 19.000 0.013 0.000 0.810 63 A HN 0.740 nan 8.150 nan 0.000 0.448 64 G N -1.247 107.473 108.800 -0.133 0.000 2.421 64 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 64 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 64 G C 1.413 176.111 174.900 -0.337 0.000 1.171 64 G CA 1.035 45.972 45.100 -0.271 0.000 0.775 64 G HN 0.479 nan 8.290 nan 0.000 0.543 65 F N 1.674 121.492 119.950 -0.220 0.000 2.134 65 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 65 F C 3.135 178.880 175.800 -0.093 0.000 1.097 65 F CA 0.916 58.817 58.000 -0.165 0.000 1.264 65 F CB -0.121 38.777 39.000 -0.169 0.000 1.001 65 F HN 0.241 nan 8.300 nan 0.000 0.479 66 A N 0.422 123.304 122.820 0.103 0.000 1.908 66 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 66 A C 2.165 179.762 177.584 0.022 0.000 1.181 66 A CA 1.832 53.901 52.037 0.055 0.000 0.627 66 A CB -1.121 17.900 19.000 0.036 0.000 0.818 66 A HN 0.422 nan 8.150 nan 0.000 0.445 67 I N -1.102 119.461 120.570 -0.012 0.000 2.226 67 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 67 I C 2.432 178.534 176.117 -0.026 0.000 1.100 67 I CA 1.266 62.549 61.300 -0.028 0.000 1.374 67 I CB -0.230 37.736 38.000 -0.055 0.000 1.057 67 I HN 0.414 nan 8.210 nan 0.000 0.413 68 L N 0.317 121.519 121.223 -0.035 0.000 2.017 68 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 68 L C 2.427 179.312 176.870 0.025 0.000 1.073 68 L CA 1.733 56.563 54.840 -0.017 0.000 0.745 68 L CB -0.431 41.615 42.059 -0.022 0.000 0.894 68 L HN -0.028 nan 8.230 nan 0.000 0.432 69 V N 0.201 120.147 119.914 0.054 0.000 2.332 69 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 69 V C 2.599 178.705 176.094 0.020 0.000 1.055 69 V CA 1.944 64.269 62.300 0.043 0.000 1.038 69 V CB -1.662 30.189 31.823 0.046 0.000 0.651 69 V HN 0.663 nan 8.190 nan 0.000 0.450 70 G N -1.385 107.423 108.800 0.014 0.000 2.422 70 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 70 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 70 G C 1.494 176.395 174.900 0.001 0.000 1.146 70 G CA 0.706 45.809 45.100 0.006 0.000 0.769 70 G HN 0.561 nan 8.290 nan 0.000 0.547 71 Q N -0.399 119.400 119.800 -0.002 0.000 2.172 71 Q HA 0.101 4.441 4.340 -0.001 0.000 0.200 71 Q C 2.526 178.526 176.000 -0.001 0.000 0.964 71 Q CA 0.629 56.429 55.803 -0.006 0.000 0.855 71 Q CB -0.086 28.643 28.738 -0.014 0.000 0.918 71 Q HN 0.524 nan 8.270 nan 0.000 0.444 72 I N 0.848 121.421 120.570 0.005 0.000 2.286 72 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 72 I C 1.553 177.673 176.117 0.006 0.000 1.104 72 I CA 0.828 62.133 61.300 0.008 0.000 1.397 72 I CB -0.240 37.769 38.000 0.016 0.000 1.072 72 I HN 0.131 nan 8.210 nan 0.000 0.417 73 D N 1.204 121.608 120.400 0.006 0.000 2.133 73 D HA -0.223 4.416 4.640 -0.001 0.000 0.192 73 D C 1.741 178.042 176.300 0.002 0.000 1.001 73 D CA 1.583 55.586 54.000 0.004 0.000 0.844 73 D CB -0.421 40.382 40.800 0.004 0.000 0.944 73 D HN 0.299 nan 8.370 nan 0.000 0.447 74 D N 0.181 120.582 120.400 0.001 0.000 2.097 74 D HA -0.073 4.567 4.640 -0.001 0.000 0.195 74 D C 2.034 178.334 176.300 -0.000 0.000 0.989 74 D CA 1.362 55.361 54.000 -0.000 0.000 0.827 74 D CB -0.441 40.358 40.800 -0.002 0.000 0.966 74 D HN 0.159 nan 8.370 nan 0.000 0.456 75 A N 0.402 123.222 122.820 0.000 0.000 1.940 75 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 75 A C 2.338 179.923 177.584 0.001 0.000 1.176 75 A CA 0.981 53.018 52.037 0.001 0.000 0.631 75 A CB -0.729 18.272 19.000 0.001 0.000 0.814 75 A HN 0.226 nan 8.150 nan 0.000 0.446 76 L N -0.938 120.286 121.223 0.002 0.000 2.044 76 L HA -0.156 4.183 4.340 -0.001 0.000 0.205 76 L C 2.562 179.433 176.870 0.002 0.000 1.075 76 L CA 1.762 56.604 54.840 0.002 0.000 0.747 76 L CB -0.324 41.737 42.059 0.003 0.000 0.903 76 L HN 0.502 nan 8.230 nan 0.000 0.435 77 K N 0.400 120.801 120.400 0.001 0.000 2.077 77 K HA -0.260 4.059 4.320 -0.001 0.000 0.213 77 K C 2.027 178.628 176.600 0.001 0.000 1.051 77 K CA 1.849 58.136 56.287 0.001 0.000 0.929 77 K CB -0.224 32.277 32.500 0.000 0.000 0.715 77 K HN 0.217 nan 8.250 nan 0.000 0.451 78 L N 0.036 121.259 121.223 0.000 0.000 2.027 78 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 78 L C 2.585 179.456 176.870 0.001 0.000 1.074 78 L CA 1.142 55.982 54.840 0.000 0.000 0.745 78 L CB -0.492 41.567 42.059 -0.000 0.000 0.898 78 L HN 0.316 nan 8.230 nan 0.000 0.433 79 A N -0.277 122.544 122.820 0.001 0.000 2.125 79 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 79 A C 1.918 179.503 177.584 0.001 0.000 1.156 79 A CA 1.909 53.947 52.037 0.001 0.000 0.671 79 A CB -0.723 18.279 19.000 0.002 0.000 0.794 79 A HN 0.559 nan 8.150 nan 0.000 0.459 80 N N -0.845 117.856 118.700 0.001 0.000 2.368 80 N HA -0.041 4.699 4.740 -0.001 0.000 0.178 80 N C 1.141 176.651 175.510 0.001 0.000 1.021 80 N CA 0.658 53.709 53.050 0.001 0.000 0.875 80 N CB -0.026 38.462 38.487 0.001 0.000 1.020 80 N HN 0.530 nan 8.380 nan 0.000 0.433 81 E N 0.005 120.205 120.200 0.001 0.000 2.515 81 E HA 0.009 4.358 4.350 -0.001 0.000 0.201 81 E C 0.942 177.543 176.600 0.000 0.000 1.071 81 E CA 0.402 56.802 56.400 0.000 0.000 0.880 81 E CB 0.096 29.796 29.700 0.000 0.000 0.828 81 E HN 0.501 nan 8.360 nan 0.000 0.540 82 G N 1.720 110.520 108.800 0.001 0.000 2.254 82 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.225 82 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.225 82 G C 0.132 175.032 174.900 0.001 0.000 1.003 82 G CA -0.165 44.935 45.100 0.001 0.000 0.622 82 G HN 0.250 nan 8.290 nan 0.000 0.507 83 K N 2.094 122.494 120.400 0.000 0.000 2.127 83 K HA 0.482 4.801 4.320 -0.001 0.000 0.261 83 K C 1.608 178.208 176.600 0.000 0.000 1.129 83 K CA 0.104 56.391 56.287 0.000 0.000 0.993 83 K CB 1.328 33.828 32.500 -0.000 0.000 1.410 83 K HN 0.234 nan 8.250 nan 0.000 0.380 84 V N 0.891 120.806 119.914 0.001 0.000 2.515 84 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 84 V C 1.870 177.964 176.094 0.001 0.000 1.058 84 V CA 1.282 63.582 62.300 0.001 0.000 1.064 84 V CB -0.562 31.261 31.823 0.001 0.000 0.675 84 V HN 0.566 nan 8.190 nan 0.000 0.461 85 K N -0.114 120.286 120.400 0.000 0.000 2.243 85 K HA 0.008 4.327 4.320 -0.001 0.000 0.201 85 K C 2.203 178.802 176.600 -0.000 0.000 1.051 85 K CA 0.681 56.968 56.287 0.000 0.000 0.970 85 K CB 0.012 32.512 32.500 0.000 0.000 0.755 85 K HN 0.509 nan 8.250 nan 0.000 0.465 86 E N 0.104 120.304 120.200 -0.000 0.000 2.152 86 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 86 E C 1.781 178.380 176.600 -0.001 0.000 0.983 86 E CA 0.775 57.174 56.400 -0.001 0.000 0.818 86 E CB 0.108 29.807 29.700 -0.001 0.000 0.758 86 E HN 0.315 nan 8.360 nan 0.000 0.467 87 A N 0.725 123.545 122.820 -0.000 0.000 1.898 87 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 87 A C 2.015 179.599 177.584 0.000 0.000 1.181 87 A CA 1.344 53.382 52.037 0.000 0.000 0.620 87 A CB -0.398 18.603 19.000 0.001 0.000 0.819 87 A HN 0.183 nan 8.150 nan 0.000 0.442 88 Q N -0.726 119.074 119.800 0.001 0.000 2.084 88 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 88 Q C 2.432 178.432 176.000 -0.000 0.000 0.978 88 Q CA 1.368 57.171 55.803 0.001 0.000 0.844 88 Q CB -0.387 28.352 28.738 0.001 0.000 0.898 88 Q HN 0.687 nan 8.270 nan 0.000 0.426 89 A N 0.937 123.756 122.820 -0.001 0.000 1.908 89 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 89 A C 2.249 179.831 177.584 -0.004 0.000 1.181 89 A CA 1.797 53.832 52.037 -0.003 0.000 0.627 89 A CB -0.852 18.146 19.000 -0.003 0.000 0.818 89 A HN 0.432 nan 8.150 nan 0.000 0.445 90 A N -0.360 122.458 122.820 -0.003 0.000 1.930 90 A HA 0.228 4.547 4.320 -0.001 0.000 0.217 90 A C 2.499 180.080 177.584 -0.005 0.000 1.175 90 A CA 1.887 53.921 52.037 -0.005 0.000 0.627 90 A CB -0.983 18.015 19.000 -0.004 0.000 0.815 90 A HN 1.067 nan 8.150 nan 0.000 0.443 91 A N 0.143 122.962 122.820 -0.003 0.000 1.908 91 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 91 A C 1.979 179.561 177.584 -0.004 0.000 1.181 91 A CA 2.209 54.245 52.037 -0.002 0.000 0.627 91 A CB -0.505 18.496 19.000 0.002 0.000 0.818 91 A HN 0.618 nan 8.150 nan 0.000 0.445 92 E N -0.379 119.819 120.200 -0.004 0.000 2.150 92 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 92 E C 2.072 178.666 176.600 -0.010 0.000 0.985 92 E CA 1.328 57.725 56.400 -0.005 0.000 0.814 92 E CB -0.285 29.413 29.700 -0.003 0.000 0.752 92 E HN 0.601 nan 8.360 nan 0.000 0.466 93 Q N 0.118 119.912 119.800 -0.011 0.000 2.170 93 Q HA -0.117 4.222 4.340 -0.001 0.000 0.203 93 Q C 2.271 178.257 176.000 -0.024 0.000 0.976 93 Q CA 1.134 56.927 55.803 -0.016 0.000 0.858 93 Q CB -0.127 28.603 28.738 -0.015 0.000 0.907 93 Q HN 0.447 nan 8.270 nan 0.000 0.433 94 L N 0.478 121.687 121.223 -0.023 0.000 2.089 94 L HA -0.278 4.062 4.340 -0.001 0.000 0.213 94 L C 2.309 179.151 176.870 -0.047 0.000 1.079 94 L CA 1.508 56.329 54.840 -0.033 0.000 0.758 94 L CB -0.476 41.570 42.059 -0.023 0.000 0.891 94 L HN 0.193 nan 8.230 nan 0.000 0.433 95 K N -0.687 119.691 120.400 -0.035 0.000 2.147 95 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 95 K C 2.019 178.584 176.600 -0.058 0.000 1.049 95 K CA 1.630 57.894 56.287 -0.038 0.000 0.936 95 K CB -0.223 32.268 32.500 -0.016 0.000 0.722 95 K HN 0.305 nan 8.250 nan 0.000 0.446 96 T N 0.655 115.177 114.554 -0.054 0.000 2.699 96 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 96 T C 1.835 176.477 174.700 -0.097 0.000 1.036 96 T CA 1.942 64.005 62.100 -0.062 0.000 1.147 96 T CB -0.387 68.451 68.868 -0.049 0.000 0.862 96 T HN 0.308 nan 8.240 nan 0.000 0.446 97 T N 1.461 115.949 114.554 -0.111 0.000 2.746 97 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 97 T C 2.368 176.919 174.700 -0.249 0.000 1.039 97 T CA 1.369 63.373 62.100 -0.161 0.000 1.142 97 T CB -0.768 68.013 68.868 -0.146 0.000 0.866 97 T HN 0.513 nan 8.240 nan 0.000 0.444 98 C N 2.167 121.321 119.300 -0.244 0.000 2.413 98 C HA -0.081 4.378 4.460 -0.001 0.000 0.277 98 C C 2.727 177.414 174.990 -0.504 0.000 1.228 98 C CA 0.571 59.348 59.018 -0.402 0.000 1.731 98 C CB -1.348 26.262 27.740 -0.217 0.000 2.042 98 C HN 0.651 nan 8.230 nan 0.000 0.468 99 N N 1.236 119.802 118.700 -0.224 0.000 2.300 99 N HA -0.067 4.673 4.740 -0.001 0.000 0.179 99 N C 1.799 177.251 175.510 -0.097 0.000 1.016 99 N CA 1.409 54.402 53.050 -0.095 0.000 0.876 99 N CB -0.133 38.338 38.487 -0.028 0.000 0.979 99 N HN 0.492 nan 8.380 nan 0.000 0.432 100 A N 0.601 123.342 122.820 -0.131 0.000 1.897 100 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 100 A C 2.772 180.280 177.584 -0.126 0.000 1.181 100 A CA 1.206 53.178 52.037 -0.109 0.000 0.620 100 A CB -1.266 17.673 19.000 -0.101 0.000 0.821 100 A HN 0.571 nan 8.150 nan 0.000 0.443 101 C N -0.501 118.687 119.300 -0.187 0.000 2.429 101 C HA -0.130 4.330 4.460 -0.001 0.000 0.277 101 C C 2.541 177.536 174.990 0.008 0.000 1.262 101 C CA 1.481 60.426 59.018 -0.122 0.000 1.733 101 C CB -1.659 25.905 27.740 -0.293 0.000 2.010 101 C HN 0.743 nan 8.230 nan 0.000 0.483 102 H N -0.440 118.621 119.070 -0.016 0.000 2.387 102 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 102 H C 2.367 177.678 175.328 -0.028 0.000 1.099 102 H CA 1.779 57.836 56.048 0.014 0.000 1.315 102 H CB -0.179 29.587 29.762 0.006 0.000 1.380 102 H HN 0.628 nan 8.280 nan 0.000 0.513 103 Q N 1.302 121.129 119.800 0.045 0.000 2.096 103 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 103 Q C 1.668 177.603 176.000 -0.108 0.000 0.982 103 Q CA 1.706 57.493 55.803 -0.027 0.000 0.850 103 Q CB 0.192 28.899 28.738 -0.052 0.000 0.901 103 Q HN 0.435 nan 8.270 nan 0.000 0.422 104 K N -1.340 118.909 120.400 -0.252 0.000 2.098 104 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 104 K C 1.252 177.558 176.600 -0.490 0.000 1.051 104 K CA 1.133 57.093 56.287 -0.546 0.000 0.957 104 K CB 0.223 32.062 32.500 -1.102 0.000 0.738 104 K HN 0.292 nan 8.250 nan 0.000 0.447 105 Y N -0.168 120.209 120.300 0.129 0.000 2.453 105 Y HA 0.217 4.767 4.550 0.000 0.000 0.247 105 Y C 1.066 177.051 175.900 0.142 0.000 1.124 105 Y CA -0.877 57.314 58.100 0.153 0.000 1.243 105 Y CB 0.716 39.351 38.460 0.291 0.000 1.213 105 Y HN -0.110 nan 8.280 nan 0.000 0.523 106 R N 0.000 120.637 120.500 0.229 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.187 56.100 0.145 0.000 0.921 106 R CB 0.000 30.335 30.300 0.058 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535