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 3hni_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG 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 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N 0.224 120.623 120.400 -0.002 0.000 2.433 2 D HA 0.376 5.015 4.640 -0.001 0.000 0.255 2 D C 1.198 177.507 176.300 0.014 0.000 1.226 2 D CA -0.483 53.520 54.000 0.004 0.000 1.015 2 D CB 0.364 41.168 40.800 0.006 0.000 1.091 2 D HN 0.419 nan 8.370 nan 0.000 0.527 3 L N -0.505 120.737 121.223 0.032 0.000 2.042 3 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 3 L C 1.968 178.881 176.870 0.072 0.000 1.076 3 L CA 1.765 56.645 54.840 0.067 0.000 0.749 3 L CB -0.269 41.855 42.059 0.109 0.000 0.893 3 L HN 0.409 nan 8.230 nan 0.000 0.432 4 E N 0.092 120.323 120.200 0.052 0.000 2.051 4 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 4 E C 1.821 178.444 176.600 0.038 0.000 0.991 4 E CA 1.518 57.944 56.400 0.044 0.000 0.799 4 E CB -0.261 29.455 29.700 0.027 0.000 0.748 4 E HN 0.506 nan 8.360 nan 0.000 0.449 5 D N 0.319 120.736 120.400 0.027 0.000 2.117 5 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 5 D C 1.455 177.770 176.300 0.025 0.000 0.982 5 D CA 0.732 54.745 54.000 0.021 0.000 0.828 5 D CB -0.343 40.464 40.800 0.011 0.000 0.967 5 D HN 0.138 nan 8.370 nan 0.000 0.464 6 N N 0.569 119.284 118.700 0.025 0.000 2.166 6 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 6 N C 1.829 177.374 175.510 0.059 0.000 1.019 6 N CA 0.708 53.773 53.050 0.025 0.000 0.856 6 N CB -0.182 38.302 38.487 -0.006 0.000 0.993 6 N HN 0.188 nan 8.380 nan 0.000 0.426 7 M N 1.213 120.863 119.600 0.083 0.000 2.175 7 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 7 M C 1.843 178.192 176.300 0.081 0.000 1.063 7 M CA 1.076 56.443 55.300 0.112 0.000 1.119 7 M CB -0.888 31.789 32.600 0.128 0.000 1.377 7 M HN 0.186 nan 8.290 nan 0.000 0.415 8 E N -0.398 119.835 120.200 0.055 0.000 2.051 8 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 8 E C 1.924 178.548 176.600 0.039 0.000 0.991 8 E CA 1.820 58.244 56.400 0.040 0.000 0.799 8 E CB -0.110 29.607 29.700 0.028 0.000 0.748 8 E HN 0.465 nan 8.360 nan 0.000 0.449 9 T N 1.814 116.389 114.554 0.035 0.000 2.665 9 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 9 T C 1.790 176.513 174.700 0.038 0.000 1.035 9 T CA 0.922 63.040 62.100 0.030 0.000 1.151 9 T CB -0.248 68.633 68.868 0.022 0.000 0.862 9 T HN -0.018 nan 8.240 nan 0.000 0.438 10 L N 1.558 122.813 121.223 0.053 0.000 2.013 10 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 10 L C 2.314 179.221 176.870 0.061 0.000 1.073 10 L CA 1.676 56.554 54.840 0.065 0.000 0.753 10 L CB -1.436 40.681 42.059 0.095 0.000 0.890 10 L HN 0.262 nan 8.230 nan 0.000 0.432 11 N N -0.733 118.007 118.700 0.065 0.000 2.106 11 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 11 N C 1.465 177.000 175.510 0.042 0.000 1.029 11 N CA 1.209 54.295 53.050 0.059 0.000 0.848 11 N CB 0.009 38.531 38.487 0.060 0.000 1.007 11 N HN 0.248 nan 8.380 nan 0.000 0.423 12 D N -0.259 120.162 120.400 0.035 0.000 2.123 12 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 12 D C 1.346 177.661 176.300 0.025 0.000 0.992 12 D CA 1.144 55.160 54.000 0.026 0.000 0.833 12 D CB -0.509 40.304 40.800 0.022 0.000 0.954 12 D HN 0.404 nan 8.370 nan 0.000 0.455 13 N N -0.529 118.188 118.700 0.027 0.000 2.354 13 N HA -0.039 4.700 4.740 -0.001 0.000 0.179 13 N C 1.511 177.036 175.510 0.025 0.000 1.021 13 N CA -0.023 53.041 53.050 0.024 0.000 0.887 13 N CB 0.073 38.574 38.487 0.023 0.000 0.974 13 N HN -0.013 nan 8.380 nan 0.000 0.437 14 L N 1.552 122.794 121.223 0.031 0.000 2.046 14 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 14 L C 1.663 178.548 176.870 0.026 0.000 1.077 14 L CA 1.757 56.615 54.840 0.030 0.000 0.747 14 L CB -0.241 41.840 42.059 0.038 0.000 0.896 14 L HN 0.023 nan 8.230 nan 0.000 0.432 15 K N -1.585 118.831 120.400 0.025 0.000 2.057 15 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 15 K C 1.965 178.576 176.600 0.018 0.000 1.050 15 K CA 1.302 57.602 56.287 0.021 0.000 0.935 15 K CB -0.282 32.231 32.500 0.021 0.000 0.715 15 K HN 0.172 nan 8.250 nan 0.000 0.439 16 V N 1.877 121.802 119.914 0.017 0.000 2.332 16 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 16 V C 2.114 178.217 176.094 0.014 0.000 1.055 16 V CA 1.720 64.029 62.300 0.015 0.000 1.038 16 V CB -0.398 31.433 31.823 0.014 0.000 0.651 16 V HN 0.280 nan 8.190 nan 0.000 0.450 17 I N -0.243 120.337 120.570 0.016 0.000 2.226 17 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 17 I C 2.488 178.614 176.117 0.015 0.000 1.100 17 I CA 1.618 62.927 61.300 0.016 0.000 1.374 17 I CB -0.480 37.531 38.000 0.017 0.000 1.057 17 I HN 0.389 nan 8.210 nan 0.000 0.413 18 E N 1.063 121.272 120.200 0.016 0.000 2.085 18 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 18 E C 1.912 178.520 176.600 0.012 0.000 0.994 18 E CA 1.123 57.532 56.400 0.014 0.000 0.801 18 E CB -0.069 29.640 29.700 0.016 0.000 0.743 18 E HN 0.480 nan 8.360 nan 0.000 0.453 19 K N 0.424 120.831 120.400 0.012 0.000 2.426 19 K HA 0.181 4.501 4.320 -0.001 0.000 0.193 19 K C 0.587 177.192 176.600 0.010 0.000 1.028 19 K CA -0.032 56.261 56.287 0.011 0.000 1.047 19 K CB 0.478 32.984 32.500 0.010 0.000 0.821 19 K HN -0.007 nan 8.250 nan 0.000 0.513 20 A N 1.895 124.721 122.820 0.010 0.000 2.483 20 A HA -0.032 4.287 4.320 -0.001 0.000 0.238 20 A C 0.256 177.846 177.584 0.009 0.000 1.070 20 A CA 0.132 52.175 52.037 0.010 0.000 0.770 20 A CB 0.223 19.229 19.000 0.011 0.000 1.008 20 A HN 0.113 nan 8.150 nan 0.000 0.497 21 D N -0.262 120.143 120.400 0.008 0.000 2.423 21 D HA 0.095 4.734 4.640 -0.001 0.000 0.208 21 D C -0.053 176.252 176.300 0.008 0.000 1.068 21 D CA 0.885 54.889 54.000 0.008 0.000 0.860 21 D CB 0.138 40.942 40.800 0.007 0.000 0.992 21 D HN 0.800 nan 8.370 nan 0.000 0.504 22 N N -1.410 117.295 118.700 0.008 0.000 2.732 22 N HA 0.454 5.193 4.740 -0.001 0.000 0.259 22 N C 0.155 175.671 175.510 0.010 0.000 1.402 22 N CA -0.671 52.385 53.050 0.009 0.000 0.829 22 N CB 1.179 39.670 38.487 0.008 0.000 1.495 22 N HN -0.231 nan 8.380 nan 0.000 0.511 23 A N -0.293 122.533 122.820 0.011 0.000 2.067 23 A HA 0.274 4.593 4.320 -0.001 0.000 0.217 23 A C 2.037 179.628 177.584 0.012 0.000 1.156 23 A CA 1.335 53.379 52.037 0.012 0.000 0.683 23 A CB -1.312 17.697 19.000 0.015 0.000 0.808 23 A HN 0.831 nan 8.150 nan 0.000 0.455 24 A N -0.006 122.820 122.820 0.010 0.000 1.883 24 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 24 A C 2.110 179.699 177.584 0.008 0.000 1.186 24 A CA 1.837 53.880 52.037 0.009 0.000 0.624 24 A CB -0.614 18.391 19.000 0.008 0.000 0.822 24 A HN 0.644 nan 8.150 nan 0.000 0.444 25 Q N -0.627 119.178 119.800 0.008 0.000 2.079 25 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 25 Q C 2.150 178.156 176.000 0.010 0.000 0.974 25 Q CA 1.569 57.377 55.803 0.009 0.000 0.840 25 Q CB -0.380 28.364 28.738 0.009 0.000 0.898 25 Q HN 0.495 nan 8.270 nan 0.000 0.430 26 V N 1.237 121.158 119.914 0.011 0.000 2.261 26 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 26 V C 2.234 178.334 176.094 0.011 0.000 1.047 26 V CA 1.877 64.184 62.300 0.012 0.000 1.015 26 V CB -0.531 31.300 31.823 0.013 0.000 0.642 26 V HN 0.290 nan 8.190 nan 0.000 0.446 27 K N -0.042 120.364 120.400 0.010 0.000 2.001 27 K HA -0.311 4.008 4.320 -0.001 0.000 0.214 27 K C 2.006 178.609 176.600 0.004 0.000 1.050 27 K CA 2.451 58.742 56.287 0.007 0.000 0.934 27 K CB -0.396 32.108 32.500 0.008 0.000 0.718 27 K HN 0.522 nan 8.250 nan 0.000 0.443 28 D N -0.566 119.837 120.400 0.005 0.000 2.116 28 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 28 D C 1.645 177.948 176.300 0.005 0.000 0.998 28 D CA 1.703 55.706 54.000 0.004 0.000 0.836 28 D CB -0.067 40.735 40.800 0.004 0.000 0.951 28 D HN 0.345 nan 8.370 nan 0.000 0.449 29 A N -0.204 122.621 122.820 0.008 0.000 1.902 29 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 29 A C 2.380 179.971 177.584 0.012 0.000 1.181 29 A CA 1.011 53.055 52.037 0.011 0.000 0.623 29 A CB -0.763 18.245 19.000 0.013 0.000 0.818 29 A HN 0.359 nan 8.150 nan 0.000 0.443 30 L N -0.833 120.397 121.223 0.011 0.000 2.093 30 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 30 L C 2.770 179.644 176.870 0.006 0.000 1.085 30 L CA 1.602 56.449 54.840 0.012 0.000 0.755 30 L CB -0.789 41.276 42.059 0.010 0.000 0.904 30 L HN 0.340 nan 8.230 nan 0.000 0.435 31 T N -0.262 114.292 114.554 -0.001 0.000 2.684 31 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 31 T C 1.888 176.585 174.700 -0.005 0.000 1.036 31 T CA 1.388 63.483 62.100 -0.008 0.000 1.148 31 T CB -0.109 68.753 68.868 -0.010 0.000 0.863 31 T HN 0.298 nan 8.240 nan 0.000 0.436 32 K N 0.565 120.965 120.400 -0.000 0.000 2.057 32 K HA 0.045 4.364 4.320 -0.001 0.000 0.207 32 K C 2.405 179.008 176.600 0.006 0.000 1.049 32 K CA 1.204 57.492 56.287 0.001 0.000 0.931 32 K CB -0.250 32.253 32.500 0.005 0.000 0.714 32 K HN 0.340 nan 8.250 nan 0.000 0.440 33 M N 0.358 119.967 119.600 0.014 0.000 2.117 33 M HA -0.150 4.330 4.480 -0.001 0.000 0.262 33 M C 2.426 178.740 176.300 0.023 0.000 1.065 33 M CA 1.538 56.853 55.300 0.025 0.000 1.114 33 M CB -0.314 32.306 32.600 0.033 0.000 1.361 33 M HN 0.221 nan 8.290 nan 0.000 0.408 34 A N 0.370 123.198 122.820 0.013 0.000 1.902 34 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 34 A C 2.361 179.938 177.584 -0.013 0.000 1.181 34 A CA 1.887 53.929 52.037 0.007 0.000 0.623 34 A CB -0.971 18.026 19.000 -0.005 0.000 0.818 34 A HN 0.492 nan 8.150 nan 0.000 0.443 35 A N -0.112 122.696 122.820 -0.019 0.000 1.908 35 A HA 0.119 4.438 4.320 -0.001 0.000 0.218 35 A C 2.504 180.066 177.584 -0.036 0.000 1.181 35 A CA 2.235 54.253 52.037 -0.031 0.000 0.627 35 A CB -1.009 17.976 19.000 -0.026 0.000 0.818 35 A HN 1.062 nan 8.150 nan 0.000 0.445 36 A N -0.259 122.548 122.820 -0.022 0.000 1.898 36 A HA 0.194 4.513 4.320 -0.001 0.000 0.216 36 A C 2.516 180.064 177.584 -0.060 0.000 1.181 36 A CA 2.049 54.071 52.037 -0.026 0.000 0.620 36 A CB -1.014 17.989 19.000 0.005 0.000 0.819 36 A HN 1.041 nan 8.150 nan 0.000 0.442 37 A N -0.070 122.729 122.820 -0.034 0.000 1.877 37 A HA 0.164 4.484 4.320 -0.001 0.000 0.216 37 A C 2.520 180.008 177.584 -0.161 0.000 1.186 37 A CA 2.119 54.119 52.037 -0.061 0.000 0.620 37 A CB -1.080 17.966 19.000 0.076 0.000 0.822 37 A HN 1.071 nan 8.150 nan 0.000 0.443 38 A N -0.296 122.475 122.820 -0.082 0.000 1.908 38 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 38 A C 1.854 179.375 177.584 -0.105 0.000 1.181 38 A CA 2.229 54.212 52.037 -0.089 0.000 0.627 38 A CB -0.672 18.275 19.000 -0.089 0.000 0.818 38 A HN 0.513 nan 8.150 nan 0.000 0.445 39 D N -0.559 119.774 120.400 -0.111 0.000 2.183 39 D HA 0.071 4.710 4.640 -0.001 0.000 0.203 39 D C 1.963 178.177 176.300 -0.143 0.000 0.969 39 D CA 1.180 55.121 54.000 -0.097 0.000 0.842 39 D CB -0.148 40.608 40.800 -0.073 0.000 0.957 39 D HN 0.341 nan 8.370 nan 0.000 0.484 40 A N 0.299 122.947 122.820 -0.287 0.000 2.067 40 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 40 A C 2.086 179.307 177.584 -0.606 0.000 1.158 40 A CA 0.714 52.455 52.037 -0.495 0.000 0.661 40 A CB -1.245 17.257 19.000 -0.829 0.000 0.801 40 A HN 0.559 nan 8.150 nan 0.000 0.452 41 W N 2.052 122.934 121.300 -0.697 0.000 2.290 41 W HA -0.298 4.362 4.660 -0.000 0.000 0.311 41 W C 1.912 178.289 176.519 -0.236 0.000 1.238 41 W CA 2.623 59.671 57.345 -0.494 0.000 1.255 41 W CB -0.455 28.791 29.460 -0.358 0.000 1.145 41 W HN 0.515 nan 8.180 nan 0.000 0.506 42 S N -0.174 115.562 115.700 0.061 0.000 2.562 42 S HA 0.286 4.756 4.470 -0.001 0.000 0.221 42 S C 0.858 175.461 174.600 0.004 0.000 0.975 42 S CA 0.324 58.557 58.200 0.056 0.000 0.918 42 S CB -0.541 62.694 63.200 0.060 0.000 0.772 42 S HN 0.273 nan 8.310 nan 0.000 0.531 43 A N 1.612 124.439 122.820 0.011 0.000 2.388 43 A HA 0.539 4.859 4.320 -0.001 0.000 0.257 43 A C 0.263 177.879 177.584 0.054 0.000 1.095 43 A CA -0.162 51.907 52.037 0.053 0.000 0.791 43 A CB 0.177 19.237 19.000 0.100 0.000 1.029 43 A HN 0.226 nan 8.150 nan 0.000 0.489 44 T N 4.945 119.471 114.554 -0.046 0.000 2.749 44 T HA 0.530 4.879 4.350 -0.001 0.000 0.287 44 T C -2.395 172.177 174.700 -0.212 0.000 0.970 44 T CA -0.761 61.235 62.100 -0.175 0.000 0.980 44 T CB 0.872 69.661 68.868 -0.132 0.000 0.924 44 T HN 0.591 nan 8.240 nan 0.000 0.456 45 P HA 0.247 nan 4.420 nan 0.000 0.275 45 P C -2.061 175.126 177.300 -0.189 0.000 1.228 45 P CA -1.640 61.271 63.100 -0.314 0.000 0.786 45 P CB 0.763 32.098 31.700 -0.608 0.000 0.927 46 P HA -0.162 nan 4.420 nan 0.000 0.216 46 P C 1.316 178.582 177.300 -0.056 0.000 1.150 46 P CA 1.631 64.696 63.100 -0.058 0.000 0.843 46 P CB 0.190 31.873 31.700 -0.027 0.000 0.787 47 K N -0.664 119.706 120.400 -0.049 0.000 2.362 47 K HA 0.047 4.367 4.320 -0.001 0.000 0.200 47 K C 1.602 178.180 176.600 -0.036 0.000 1.046 47 K CA 0.688 56.962 56.287 -0.023 0.000 0.952 47 K CB -0.357 32.155 32.500 0.020 0.000 0.753 47 K HN 0.151 nan 8.250 nan 0.000 0.466 48 L N -0.307 120.857 121.223 -0.099 0.000 3.014 48 L HA 0.195 4.534 4.340 -0.001 0.000 0.263 48 L C 0.919 177.721 176.870 -0.113 0.000 1.207 48 L CA -0.137 54.638 54.840 -0.109 0.000 1.017 48 L CB 0.317 42.263 42.059 -0.189 0.000 1.360 48 L HN 0.120 nan 8.230 nan 0.000 0.560 49 E N 1.248 121.393 120.200 -0.091 0.000 2.118 49 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 49 E C 1.182 177.751 176.600 -0.052 0.000 0.992 49 E CA 1.687 58.044 56.400 -0.073 0.000 0.804 49 E CB 0.147 29.814 29.700 -0.054 0.000 0.741 49 E HN 0.605 nan 8.360 nan 0.000 0.458 50 D N 0.387 120.763 120.400 -0.040 0.000 2.363 50 D HA -0.062 4.577 4.640 -0.001 0.000 0.220 50 D C 0.457 176.743 176.300 -0.022 0.000 0.994 50 D CA 0.566 54.551 54.000 -0.026 0.000 0.890 50 D CB 0.097 40.885 40.800 -0.019 0.000 0.906 50 D HN -0.105 nan 8.370 nan 0.000 0.530 51 K N 0.977 121.358 120.400 -0.031 0.000 2.098 51 K HA 0.307 4.627 4.320 -0.001 0.000 0.258 51 K C 0.176 176.760 176.600 -0.027 0.000 0.973 51 K CA -0.575 55.699 56.287 -0.021 0.000 0.898 51 K CB 1.665 34.155 32.500 -0.016 0.000 1.057 51 K HN -0.049 nan 8.250 nan 0.000 0.447 52 S N 2.942 118.637 115.700 -0.009 0.000 2.558 52 S HA 0.019 4.488 4.470 -0.001 0.000 0.288 52 S C -1.623 172.961 174.600 -0.026 0.000 1.318 52 S CA -0.891 57.305 58.200 -0.007 0.000 1.056 52 S CB 0.145 63.355 63.200 0.016 0.000 0.853 52 S HN 0.346 nan 8.310 nan 0.000 0.505 53 P HA -0.051 nan 4.420 nan 0.000 0.222 53 P C 0.066 177.310 177.300 -0.093 0.000 1.147 53 P CA 1.015 64.077 63.100 -0.062 0.000 0.790 53 P CB 0.040 31.716 31.700 -0.040 0.000 0.780 54 D N -1.818 118.558 120.400 -0.040 0.000 2.670 54 D HA 0.128 4.767 4.640 -0.001 0.000 0.255 54 D C -0.045 176.343 176.300 0.146 0.000 1.286 54 D CA -0.014 53.982 54.000 -0.008 0.000 0.830 54 D CB 0.167 41.026 40.800 0.098 0.000 1.065 54 D HN 0.016 nan 8.370 nan 0.000 0.486 55 S N 1.927 117.675 115.700 0.079 0.000 2.584 55 S HA 0.109 4.579 4.470 -0.001 0.000 0.270 55 S C -1.295 173.484 174.600 0.297 0.000 1.346 55 S CA -0.777 57.507 58.200 0.140 0.000 1.018 55 S CB 1.395 64.633 63.200 0.064 0.000 0.899 55 S HN 0.010 nan 8.310 nan 0.000 0.542 56 P HA -0.114 nan 4.420 nan 0.000 0.216 56 P C 0.888 178.308 177.300 0.201 0.000 1.150 56 P CA 1.107 64.328 63.100 0.202 0.000 0.837 56 P CB 0.130 31.891 31.700 0.102 0.000 0.786 57 E N -1.331 118.963 120.200 0.157 0.000 2.051 57 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 57 E C 2.005 178.683 176.600 0.129 0.000 0.991 57 E CA 1.277 57.788 56.400 0.185 0.000 0.799 57 E CB -0.734 29.057 29.700 0.151 0.000 0.748 57 E HN 0.127 nan 8.360 nan 0.000 0.449 58 M N -0.257 119.363 119.600 0.034 0.000 2.229 58 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 58 M C 1.801 178.044 176.300 -0.095 0.000 1.063 58 M CA 1.613 56.864 55.300 -0.082 0.000 1.114 58 M CB -0.886 31.622 32.600 -0.155 0.000 1.387 58 M HN 0.249 nan 8.290 nan 0.000 0.420 59 H N -0.757 118.326 119.070 0.023 0.000 2.353 59 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 59 H C 1.843 177.213 175.328 0.071 0.000 1.090 59 H CA 1.974 58.049 56.048 0.045 0.000 1.327 59 H CB -0.114 29.707 29.762 0.099 0.000 1.383 59 H HN 0.395 nan 8.280 nan 0.000 0.508 60 D N -0.487 120.043 120.400 0.216 0.000 2.183 60 D HA -0.154 4.485 4.640 -0.001 0.000 0.203 60 D C 1.889 178.247 176.300 0.096 0.000 0.969 60 D CA 0.390 54.511 54.000 0.201 0.000 0.842 60 D CB -0.140 40.804 40.800 0.241 0.000 0.957 60 D HN 0.217 nan 8.370 nan 0.000 0.484 61 F N 1.349 121.108 119.950 -0.317 0.000 2.043 61 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 61 F C 2.289 177.777 175.800 -0.520 0.000 1.121 61 F CA 1.595 59.143 58.000 -0.753 0.000 1.199 61 F CB -0.310 38.160 39.000 -0.883 0.000 0.968 61 F HN -0.181 nan 8.300 nan 0.000 0.478 62 R N -0.906 119.298 120.500 -0.494 0.000 2.152 62 R HA -0.190 4.149 4.340 -0.001 0.000 0.232 62 R C 2.528 178.408 176.300 -0.700 0.000 1.117 62 R CA 1.200 56.786 56.100 -0.858 0.000 0.981 62 R CB -0.695 28.925 30.300 -1.134 0.000 0.870 62 R HN 0.470 nan 8.270 nan 0.000 0.451 63 H N -0.443 118.458 119.070 -0.281 0.000 2.387 63 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 63 H C 1.798 177.157 175.328 0.053 0.000 1.099 63 H CA 1.800 57.931 56.048 0.139 0.000 1.315 63 H CB -0.031 29.870 29.762 0.231 0.000 1.380 63 H HN 0.331 nan 8.280 nan 0.000 0.513 64 G N -0.404 108.316 108.800 -0.133 0.000 2.442 64 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 64 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 64 G C 1.637 176.363 174.900 -0.291 0.000 1.141 64 G CA 0.540 45.493 45.100 -0.244 0.000 0.763 64 G HN 0.392 nan 8.290 nan 0.000 0.554 65 F N -1.001 118.777 119.950 -0.286 0.000 2.206 65 F HA 0.047 4.574 4.527 -0.001 0.000 0.298 65 F C 2.549 178.412 175.800 0.104 0.000 1.090 65 F CA 0.169 58.068 58.000 -0.168 0.000 1.323 65 F CB -0.038 38.779 39.000 -0.305 0.000 1.028 65 F HN 0.064 nan 8.300 nan 0.000 0.492 66 W N 0.584 122.012 121.300 0.213 0.000 2.335 66 W HA -0.208 4.451 4.660 -0.001 0.000 0.311 66 W C 2.284 178.812 176.519 0.015 0.000 1.213 66 W CA 1.057 58.501 57.345 0.165 0.000 1.274 66 W CB -0.939 28.533 29.460 0.021 0.000 1.148 66 W HN -0.035 nan 8.180 nan 0.000 0.498 67 I N -0.354 120.306 120.570 0.149 0.000 2.179 67 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 67 I C 2.379 178.552 176.117 0.094 0.000 1.088 67 I CA 1.147 62.491 61.300 0.074 0.000 1.357 67 I CB -1.809 36.212 38.000 0.036 0.000 1.051 67 I HN -0.047 nan 8.210 nan 0.000 0.409 68 L N 1.013 122.292 121.223 0.093 0.000 2.012 68 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 68 L C 2.437 179.388 176.870 0.134 0.000 1.073 68 L CA 1.811 56.711 54.840 0.099 0.000 0.748 68 L CB -0.540 41.588 42.059 0.115 0.000 0.891 68 L HN 0.087 nan 8.230 nan 0.000 0.431 69 I N -0.884 119.800 120.570 0.189 0.000 2.226 69 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 69 I C 2.443 178.663 176.117 0.172 0.000 1.100 69 I CA 1.320 62.724 61.300 0.174 0.000 1.374 69 I CB -1.009 37.114 38.000 0.204 0.000 1.057 69 I HN 0.411 nan 8.210 nan 0.000 0.413 70 G N -0.128 108.782 108.800 0.183 0.000 2.422 70 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 70 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 70 G C 1.587 176.561 174.900 0.124 0.000 1.146 70 G CA 0.485 45.691 45.100 0.178 0.000 0.769 70 G HN 0.410 nan 8.290 nan 0.000 0.547 71 Q N -0.376 119.479 119.800 0.092 0.000 2.123 71 Q HA 0.096 4.436 4.340 -0.001 0.000 0.199 71 Q C 2.604 178.637 176.000 0.056 0.000 0.966 71 Q CA 0.683 56.519 55.803 0.055 0.000 0.845 71 Q CB -0.115 28.650 28.738 0.045 0.000 0.907 71 Q HN 0.524 nan 8.270 nan 0.000 0.439 72 I N 0.105 120.722 120.570 0.078 0.000 2.179 72 I HA -0.330 3.840 4.170 -0.001 0.000 0.242 72 I C 2.513 178.679 176.117 0.081 0.000 1.088 72 I CA 1.419 62.759 61.300 0.067 0.000 1.357 72 I CB -0.552 37.488 38.000 0.067 0.000 1.051 72 I HN 0.372 nan 8.210 nan 0.000 0.409 73 H N 0.717 119.778 119.070 -0.015 0.000 2.289 73 H HA -0.302 4.253 4.556 -0.001 0.000 0.294 73 H C 1.915 177.203 175.328 -0.067 0.000 1.095 73 H CA 2.332 58.344 56.048 -0.061 0.000 1.256 73 H CB 0.051 29.804 29.762 -0.016 0.000 1.359 73 H HN 0.327 nan 8.280 nan 0.000 0.487 74 D N -0.220 120.119 120.400 -0.101 0.000 2.123 74 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 74 D C 2.349 178.643 176.300 -0.010 0.000 0.976 74 D CA 1.335 55.261 54.000 -0.123 0.000 0.831 74 D CB -0.297 40.445 40.800 -0.096 0.000 0.974 74 D HN 0.496 nan 8.370 nan 0.000 0.469 75 A N 0.160 122.981 122.820 0.002 0.000 1.940 75 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 75 A C 2.235 179.829 177.584 0.017 0.000 1.176 75 A CA 1.217 53.264 52.037 0.016 0.000 0.631 75 A CB -0.932 18.079 19.000 0.018 0.000 0.814 75 A HN 0.411 nan 8.150 nan 0.000 0.446 76 L N -1.318 119.903 121.223 -0.004 0.000 2.046 76 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 76 L C 2.551 179.416 176.870 -0.009 0.000 1.077 76 L CA 1.839 56.664 54.840 -0.025 0.000 0.747 76 L CB -0.434 41.588 42.059 -0.061 0.000 0.896 76 L HN 0.474 nan 8.230 nan 0.000 0.432 77 H N -0.249 118.840 119.070 0.032 0.000 2.319 77 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 77 H C 2.334 177.663 175.328 0.002 0.000 1.092 77 H CA 2.165 58.221 56.048 0.014 0.000 1.302 77 H CB -0.419 29.331 29.762 -0.019 0.000 1.373 77 H HN 0.367 nan 8.280 nan 0.000 0.497 78 L N -0.066 121.229 121.223 0.120 0.000 2.046 78 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 78 L C 2.908 179.807 176.870 0.048 0.000 1.077 78 L CA 0.995 55.873 54.840 0.063 0.000 0.747 78 L CB -0.515 41.567 42.059 0.038 0.000 0.896 78 L HN 0.209 nan 8.230 nan 0.000 0.432 79 A N 0.393 123.238 122.820 0.042 0.000 1.883 79 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 79 A C 2.011 179.617 177.584 0.036 0.000 1.186 79 A CA 2.305 54.361 52.037 0.031 0.000 0.624 79 A CB -0.942 18.071 19.000 0.023 0.000 0.822 79 A HN 0.564 nan 8.150 nan 0.000 0.444 80 N N -0.593 118.139 118.700 0.052 0.000 2.223 80 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 80 N C 1.400 176.941 175.510 0.052 0.000 1.016 80 N CA 1.242 54.328 53.050 0.059 0.000 0.863 80 N CB -0.160 38.385 38.487 0.096 0.000 0.983 80 N HN 0.627 nan 8.380 nan 0.000 0.429 81 E N -0.270 119.962 120.200 0.053 0.000 2.511 81 E HA 0.027 4.376 4.350 -0.001 0.000 0.196 81 E C 0.933 177.547 176.600 0.024 0.000 1.066 81 E CA 0.110 56.531 56.400 0.034 0.000 0.871 81 E CB 0.179 29.896 29.700 0.029 0.000 0.863 81 E HN 0.445 nan 8.360 nan 0.000 0.520 82 G N 1.897 110.712 108.800 0.024 0.000 2.143 82 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.249 82 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.249 82 G C 0.141 175.051 174.900 0.015 0.000 0.981 82 G CA 0.017 45.128 45.100 0.018 0.000 0.665 82 G HN 0.179 nan 8.290 nan 0.000 0.528 83 K N 1.187 121.598 120.400 0.018 0.000 2.187 83 K HA 0.421 4.741 4.320 -0.001 0.000 0.242 83 K C 1.759 178.368 176.600 0.015 0.000 1.179 83 K CA -0.143 56.153 56.287 0.014 0.000 1.097 83 K CB 0.822 33.331 32.500 0.014 0.000 1.634 83 K HN 0.174 nan 8.250 nan 0.000 0.335 84 V N 1.552 121.473 119.914 0.013 0.000 2.261 84 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 84 V C 2.110 178.211 176.094 0.012 0.000 1.047 84 V CA 1.431 63.739 62.300 0.013 0.000 1.015 84 V CB -0.319 31.511 31.823 0.011 0.000 0.642 84 V HN 0.575 nan 8.190 nan 0.000 0.446 85 K N 0.885 121.291 120.400 0.010 0.000 2.032 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 85 K C 2.071 178.677 176.600 0.010 0.000 1.048 85 K CA 1.701 57.994 56.287 0.009 0.000 0.927 85 K CB -0.557 31.947 32.500 0.008 0.000 0.712 85 K HN 0.723 nan 8.250 nan 0.000 0.441 86 E N 0.976 121.182 120.200 0.010 0.000 2.208 86 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 86 E C 1.966 178.573 176.600 0.012 0.000 0.988 86 E CA 0.926 57.332 56.400 0.010 0.000 0.828 86 E CB -0.325 29.380 29.700 0.008 0.000 0.763 86 E HN 0.204 nan 8.360 nan 0.000 0.478 87 A N 1.726 124.555 122.820 0.014 0.000 1.898 87 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 87 A C 2.248 179.841 177.584 0.015 0.000 1.181 87 A CA 1.414 53.461 52.037 0.016 0.000 0.620 87 A CB -0.490 18.521 19.000 0.019 0.000 0.819 87 A HN 0.224 nan 8.150 nan 0.000 0.442 88 Q N -0.626 119.183 119.800 0.014 0.000 2.124 88 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 88 Q C 2.391 178.399 176.000 0.013 0.000 0.977 88 Q CA 1.348 57.159 55.803 0.014 0.000 0.850 88 Q CB -0.356 28.390 28.738 0.012 0.000 0.901 88 Q HN 0.693 nan 8.270 nan 0.000 0.429 89 A N 1.003 123.830 122.820 0.012 0.000 1.898 89 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 89 A C 2.302 179.892 177.584 0.011 0.000 1.181 89 A CA 1.391 53.434 52.037 0.011 0.000 0.620 89 A CB -0.741 18.264 19.000 0.009 0.000 0.819 89 A HN 0.384 nan 8.150 nan 0.000 0.442 90 A N -0.040 122.787 122.820 0.012 0.000 1.940 90 A HA 0.123 4.443 4.320 -0.001 0.000 0.219 90 A C 2.459 180.052 177.584 0.015 0.000 1.176 90 A CA 2.106 54.150 52.037 0.012 0.000 0.631 90 A CB -0.917 18.090 19.000 0.012 0.000 0.814 90 A HN 1.029 nan 8.150 nan 0.000 0.446 91 A N -0.754 122.076 122.820 0.016 0.000 1.898 91 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 91 A C 2.019 179.613 177.584 0.018 0.000 1.181 91 A CA 1.564 53.612 52.037 0.019 0.000 0.620 91 A CB -0.439 18.573 19.000 0.020 0.000 0.819 91 A HN 0.491 nan 8.150 nan 0.000 0.442 92 E N -0.051 120.158 120.200 0.016 0.000 2.085 92 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 92 E C 2.226 178.834 176.600 0.013 0.000 0.994 92 E CA 1.657 58.066 56.400 0.015 0.000 0.801 92 E CB -0.237 29.471 29.700 0.013 0.000 0.743 92 E HN 0.793 nan 8.360 nan 0.000 0.453 93 Q N 0.072 119.879 119.800 0.012 0.000 2.119 93 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 93 Q C 2.458 178.463 176.000 0.009 0.000 0.972 93 Q CA 0.791 56.600 55.803 0.010 0.000 0.847 93 Q CB -0.131 28.613 28.738 0.010 0.000 0.903 93 Q HN 0.262 nan 8.270 nan 0.000 0.433 94 L N 0.883 122.113 121.223 0.011 0.000 2.189 94 L HA -0.229 4.111 4.340 -0.001 0.000 0.214 94 L C 2.208 179.077 176.870 -0.002 0.000 1.097 94 L CA 1.094 55.939 54.840 0.009 0.000 0.764 94 L CB -0.430 41.639 42.059 0.018 0.000 0.900 94 L HN 0.158 nan 8.230 nan 0.000 0.436 95 K N -0.413 119.989 120.400 0.003 0.000 2.211 95 K HA -0.157 4.163 4.320 -0.001 0.000 0.204 95 K C 2.030 178.619 176.600 -0.018 0.000 1.047 95 K CA 1.745 58.032 56.287 -0.001 0.000 0.935 95 K CB -0.329 32.180 32.500 0.015 0.000 0.728 95 K HN 0.387 nan 8.250 nan 0.000 0.452 96 T N 0.683 115.230 114.554 -0.012 0.000 2.759 96 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 96 T C 1.900 176.577 174.700 -0.038 0.000 1.042 96 T CA 1.872 63.962 62.100 -0.016 0.000 1.140 96 T CB -0.364 68.502 68.868 -0.004 0.000 0.864 96 T HN 0.298 nan 8.240 nan 0.000 0.455 97 T N 1.568 116.095 114.554 -0.045 0.000 2.737 97 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 97 T C 2.396 176.998 174.700 -0.163 0.000 1.038 97 T CA 1.303 63.358 62.100 -0.075 0.000 1.144 97 T CB -0.817 68.021 68.868 -0.051 0.000 0.866 97 T HN 0.493 nan 8.240 nan 0.000 0.434 98 C N 2.053 121.244 119.300 -0.181 0.000 2.393 98 C HA -0.126 4.333 4.460 -0.001 0.000 0.276 98 C C 2.661 177.321 174.990 -0.549 0.000 1.215 98 C CA 0.697 59.492 59.018 -0.373 0.000 1.743 98 C CB -1.612 26.016 27.740 -0.188 0.000 2.044 98 C HN 0.646 nan 8.230 nan 0.000 0.464 99 N N 1.286 119.859 118.700 -0.212 0.000 2.142 99 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 99 N C 1.934 177.407 175.510 -0.062 0.000 1.023 99 N CA 1.184 54.190 53.050 -0.074 0.000 0.852 99 N CB -0.259 38.229 38.487 0.002 0.000 0.998 99 N HN 0.546 nan 8.380 nan 0.000 0.424 100 A N 0.611 123.385 122.820 -0.075 0.000 1.902 100 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 100 A C 2.511 180.081 177.584 -0.023 0.000 1.181 100 A CA 1.149 53.163 52.037 -0.038 0.000 0.623 100 A CB -1.135 17.849 19.000 -0.027 0.000 0.818 100 A HN 0.549 nan 8.150 nan 0.000 0.443 101 C N -0.822 118.435 119.300 -0.073 0.000 2.466 101 C HA -0.062 4.398 4.460 -0.001 0.000 0.278 101 C C 2.548 177.643 174.990 0.175 0.000 1.288 101 C CA 1.249 60.292 59.018 0.043 0.000 1.722 101 C CB -1.589 26.048 27.740 -0.172 0.000 2.017 101 C HN 0.753 nan 8.230 nan 0.000 0.488 102 H N -0.458 118.657 119.070 0.074 0.000 2.319 102 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 102 H C 2.348 177.700 175.328 0.041 0.000 1.092 102 H CA 1.844 57.935 56.048 0.073 0.000 1.302 102 H CB -0.133 29.657 29.762 0.046 0.000 1.373 102 H HN 0.443 nan 8.280 nan 0.000 0.497 103 Q N 0.579 120.455 119.800 0.127 0.000 2.135 103 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 103 Q C 2.127 178.108 176.000 -0.031 0.000 0.981 103 Q CA 1.520 57.346 55.803 0.038 0.000 0.856 103 Q CB 0.119 28.863 28.738 0.009 0.000 0.902 103 Q HN 0.323 nan 8.270 nan 0.000 0.425 104 K N -1.820 118.524 120.400 -0.093 0.000 2.202 104 K HA 0.009 4.328 4.320 -0.001 0.000 0.201 104 K C 0.765 177.124 176.600 -0.401 0.000 1.051 104 K CA 0.644 56.724 56.287 -0.345 0.000 0.977 104 K CB 0.309 32.448 32.500 -0.602 0.000 0.792 104 K HN 0.215 nan 8.250 nan 0.000 0.469 105 Y N -0.345 120.007 120.300 0.087 0.000 2.430 105 Y HA 0.282 4.831 4.550 -0.001 0.000 0.254 105 Y C 0.950 176.891 175.900 0.068 0.000 1.088 105 Y CA -0.697 57.453 58.100 0.085 0.000 1.267 105 Y CB 0.759 39.341 38.460 0.203 0.000 1.204 105 Y HN -0.226 nan 8.280 nan 0.000 0.515 106 R N 0.000 120.625 120.500 0.209 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.176 56.100 0.127 0.000 0.921 106 R CB 0.000 30.352 30.300 0.086 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535