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 3m15_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N 0.600 121.000 120.400 -0.001 0.000 2.348 2 D HA 0.452 5.094 4.640 0.002 0.000 0.249 2 D C 1.225 177.542 176.300 0.028 0.000 1.110 2 D CA -0.421 53.581 54.000 0.003 0.000 0.967 2 D CB 0.530 41.330 40.800 0.001 0.000 1.139 2 D HN 0.206 nan 8.370 nan 0.000 0.466 3 L N 0.032 121.282 121.223 0.045 0.000 1.978 3 L HA -0.260 4.081 4.340 0.002 0.000 0.218 3 L C 2.414 179.338 176.870 0.090 0.000 1.075 3 L CA 2.091 56.990 54.840 0.098 0.000 0.767 3 L CB -0.485 41.652 42.059 0.130 0.000 0.890 3 L HN 0.655 nan 8.230 nan 0.000 0.434 4 E N 0.080 120.315 120.200 0.059 0.000 2.119 4 E HA -0.328 4.024 4.350 0.002 0.000 0.221 4 E C 1.736 178.360 176.600 0.040 0.000 1.062 4 E CA 2.424 58.849 56.400 0.041 0.000 0.894 4 E CB -0.018 29.696 29.700 0.023 0.000 0.785 4 E HN 0.427 nan 8.360 nan 0.000 0.472 5 D N -0.366 120.055 120.400 0.034 0.000 2.104 5 D HA -0.154 4.488 4.640 0.002 0.000 0.194 5 D C 1.701 178.025 176.300 0.040 0.000 0.994 5 D CA 1.009 55.026 54.000 0.029 0.000 0.830 5 D CB -0.494 40.319 40.800 0.021 0.000 0.959 5 D HN 0.214 nan 8.370 nan 0.000 0.452 6 N N -0.011 118.722 118.700 0.055 0.000 2.244 6 N HA -0.078 4.663 4.740 0.002 0.000 0.183 6 N C 1.781 177.341 175.510 0.082 0.000 1.016 6 N CA 0.566 53.658 53.050 0.071 0.000 0.866 6 N CB -0.109 38.433 38.487 0.091 0.000 0.980 6 N HN 0.213 nan 8.380 nan 0.000 0.430 7 M N 0.849 120.502 119.600 0.088 0.000 2.132 7 M HA -0.034 4.447 4.480 0.002 0.000 0.263 7 M C 1.684 178.014 176.300 0.050 0.000 1.065 7 M CA 1.051 56.400 55.300 0.081 0.000 1.122 7 M CB -0.783 31.870 32.600 0.087 0.000 1.365 7 M HN 0.016 nan 8.290 nan 0.000 0.411 8 E N 0.285 120.508 120.200 0.037 0.000 2.038 8 E HA -0.131 4.221 4.350 0.002 0.000 0.195 8 E C 2.043 178.658 176.600 0.025 0.000 1.000 8 E CA 1.794 58.209 56.400 0.025 0.000 0.803 8 E CB -0.823 28.888 29.700 0.019 0.000 0.750 8 E HN 0.439 nan 8.360 nan 0.000 0.448 9 T N 2.052 116.623 114.554 0.028 0.000 2.699 9 T HA -0.177 4.175 4.350 0.002 0.000 0.268 9 T C 1.850 176.564 174.700 0.023 0.000 1.036 9 T CA 0.996 63.112 62.100 0.025 0.000 1.147 9 T CB -0.240 68.646 68.868 0.030 0.000 0.862 9 T HN -0.023 nan 8.240 nan 0.000 0.446 10 L N 1.749 122.989 121.223 0.029 0.000 2.017 10 L HA -0.021 4.320 4.340 0.002 0.000 0.208 10 L C 2.347 179.223 176.870 0.009 0.000 1.073 10 L CA 1.579 56.429 54.840 0.017 0.000 0.745 10 L CB -1.360 40.711 42.059 0.019 0.000 0.894 10 L HN 0.238 nan 8.230 nan 0.000 0.432 11 N N -0.302 118.409 118.700 0.018 0.000 2.084 11 N HA -0.195 4.546 4.740 0.002 0.000 0.190 11 N C 1.488 177.004 175.510 0.009 0.000 1.030 11 N CA 1.656 54.715 53.050 0.016 0.000 0.849 11 N CB -0.100 38.400 38.487 0.022 0.000 1.012 11 N HN 0.277 nan 8.380 nan 0.000 0.423 12 D N -0.358 120.048 120.400 0.010 0.000 2.144 12 D HA -0.090 4.551 4.640 0.002 0.000 0.199 12 D C 1.317 177.620 176.300 0.006 0.000 0.984 12 D CA 0.976 54.981 54.000 0.008 0.000 0.834 12 D CB -0.527 40.279 40.800 0.010 0.000 0.955 12 D HN 0.434 nan 8.370 nan 0.000 0.465 13 N N -0.104 118.600 118.700 0.006 0.000 2.409 13 N HA -0.056 4.685 4.740 0.002 0.000 0.179 13 N C 1.526 177.037 175.510 0.000 0.000 1.032 13 N CA 0.028 53.081 53.050 0.005 0.000 0.898 13 N CB 0.054 38.545 38.487 0.007 0.000 0.971 13 N HN -0.012 nan 8.380 nan 0.000 0.441 14 L N 1.389 122.610 121.223 -0.003 0.000 2.056 14 L HA -0.042 4.299 4.340 0.002 0.000 0.207 14 L C 1.546 178.413 176.870 -0.005 0.000 1.078 14 L CA 1.739 56.574 54.840 -0.008 0.000 0.749 14 L CB -0.319 41.732 42.059 -0.013 0.000 0.901 14 L HN 0.021 nan 8.230 nan 0.000 0.433 15 K N -1.618 118.781 120.400 -0.002 0.000 2.155 15 K HA -0.060 4.261 4.320 0.002 0.000 0.203 15 K C 1.938 178.538 176.600 0.001 0.000 1.052 15 K CA 1.033 57.320 56.287 -0.001 0.000 0.948 15 K CB -0.121 32.379 32.500 0.001 0.000 0.728 15 K HN 0.169 nan 8.250 nan 0.000 0.448 16 V N 1.627 121.542 119.914 0.002 0.000 2.343 16 V HA -0.238 3.884 4.120 0.002 0.000 0.247 16 V C 2.072 178.167 176.094 0.002 0.000 1.051 16 V CA 1.608 63.909 62.300 0.003 0.000 1.036 16 V CB -0.357 31.469 31.823 0.005 0.000 0.654 16 V HN 0.263 nan 8.190 nan 0.000 0.451 17 I N -0.162 120.409 120.570 0.001 0.000 2.252 17 I HA -0.225 3.947 4.170 0.002 0.000 0.245 17 I C 2.489 178.605 176.117 -0.001 0.000 1.102 17 I CA 1.549 62.849 61.300 -0.000 0.000 1.385 17 I CB -0.373 37.625 38.000 -0.003 0.000 1.064 17 I HN 0.367 nan 8.210 nan 0.000 0.414 18 E N 0.843 121.042 120.200 -0.002 0.000 2.150 18 E HA -0.201 4.150 4.350 0.002 0.000 0.193 18 E C 1.632 178.231 176.600 -0.001 0.000 0.985 18 E CA 0.969 57.367 56.400 -0.003 0.000 0.814 18 E CB -0.006 29.692 29.700 -0.004 0.000 0.752 18 E HN 0.460 nan 8.360 nan 0.000 0.466 19 K N 0.378 120.778 120.400 0.000 0.000 2.374 19 K HA 0.223 4.544 4.320 0.002 0.000 0.196 19 K C 0.185 176.786 176.600 0.002 0.000 1.023 19 K CA -0.261 56.027 56.287 0.001 0.000 1.103 19 K CB 0.903 33.404 32.500 0.001 0.000 0.848 19 K HN -0.026 nan 8.250 nan 0.000 0.528 20 A N 1.356 124.177 122.820 0.002 0.000 2.407 20 A HA 0.033 4.354 4.320 0.002 0.000 0.248 20 A C 0.229 177.815 177.584 0.003 0.000 1.082 20 A CA -0.121 51.918 52.037 0.003 0.000 0.785 20 A CB 0.322 19.325 19.000 0.004 0.000 1.020 20 A HN 0.103 nan 8.150 nan 0.000 0.489 21 D N -0.047 120.356 120.400 0.004 0.000 2.431 21 D HA 0.018 4.660 4.640 0.002 0.000 0.235 21 D C 0.119 176.422 176.300 0.005 0.000 0.980 21 D CA 0.991 54.994 54.000 0.004 0.000 0.912 21 D CB 0.098 40.900 40.800 0.003 0.000 1.056 21 D HN 0.802 nan 8.370 nan 0.000 0.494 22 N N -0.573 118.130 118.700 0.005 0.000 2.432 22 N HA 0.409 5.151 4.740 0.002 0.000 0.292 22 N C 0.506 176.021 175.510 0.008 0.000 1.193 22 N CA -0.429 52.625 53.050 0.006 0.000 0.878 22 N CB 1.481 39.972 38.487 0.006 0.000 1.252 22 N HN -0.173 nan 8.380 nan 0.000 0.520 23 A N 0.468 123.293 122.820 0.009 0.000 1.978 23 A HA -0.033 4.289 4.320 0.002 0.000 0.220 23 A C 2.055 179.647 177.584 0.013 0.000 1.170 23 A CA 1.863 53.907 52.037 0.012 0.000 0.636 23 A CB -1.449 17.558 19.000 0.012 0.000 0.810 23 A HN 0.865 nan 8.150 nan 0.000 0.448 24 A N -0.996 121.831 122.820 0.012 0.000 1.929 24 A HA -0.132 4.189 4.320 0.002 0.000 0.216 24 A C 2.087 179.679 177.584 0.013 0.000 1.176 24 A CA 1.542 53.586 52.037 0.013 0.000 0.628 24 A CB -0.421 18.585 19.000 0.010 0.000 0.816 24 A HN 0.605 nan 8.150 nan 0.000 0.444 25 Q N -0.485 119.322 119.800 0.011 0.000 2.119 25 Q HA -0.095 4.247 4.340 0.002 0.000 0.201 25 Q C 2.074 178.081 176.000 0.011 0.000 0.972 25 Q CA 1.648 57.458 55.803 0.010 0.000 0.847 25 Q CB -0.250 28.492 28.738 0.008 0.000 0.903 25 Q HN 0.494 nan 8.270 nan 0.000 0.433 26 V N 1.090 121.011 119.914 0.012 0.000 2.343 26 V HA -0.280 3.842 4.120 0.002 0.000 0.247 26 V C 2.200 178.305 176.094 0.018 0.000 1.051 26 V CA 1.923 64.230 62.300 0.013 0.000 1.036 26 V CB -0.542 31.289 31.823 0.012 0.000 0.654 26 V HN 0.324 nan 8.190 nan 0.000 0.451 27 K N 0.275 120.688 120.400 0.021 0.000 2.057 27 K HA -0.276 4.045 4.320 0.002 0.000 0.207 27 K C 1.944 178.560 176.600 0.027 0.000 1.049 27 K CA 2.194 58.498 56.287 0.028 0.000 0.931 27 K CB -0.260 32.257 32.500 0.028 0.000 0.714 27 K HN 0.554 nan 8.250 nan 0.000 0.440 28 D N -0.165 120.248 120.400 0.022 0.000 2.097 28 D HA -0.105 4.537 4.640 0.002 0.000 0.197 28 D C 1.732 178.045 176.300 0.021 0.000 0.984 28 D CA 1.557 55.569 54.000 0.021 0.000 0.826 28 D CB -0.063 40.747 40.800 0.017 0.000 0.973 28 D HN 0.303 nan 8.370 nan 0.000 0.460 29 A N 0.104 122.934 122.820 0.017 0.000 1.902 29 A HA -0.093 4.228 4.320 0.002 0.000 0.217 29 A C 2.417 180.010 177.584 0.016 0.000 1.181 29 A CA 1.146 53.192 52.037 0.014 0.000 0.623 29 A CB -0.877 18.129 19.000 0.010 0.000 0.818 29 A HN 0.383 nan 8.150 nan 0.000 0.443 30 L N -0.782 120.452 121.223 0.018 0.000 2.046 30 L HA -0.160 4.182 4.340 0.002 0.000 0.208 30 L C 2.807 179.698 176.870 0.034 0.000 1.077 30 L CA 1.737 56.590 54.840 0.021 0.000 0.747 30 L CB -0.941 41.133 42.059 0.026 0.000 0.896 30 L HN 0.351 nan 8.230 nan 0.000 0.432 31 T N -0.443 114.134 114.554 0.039 0.000 2.684 31 T HA -0.233 4.119 4.350 0.002 0.000 0.267 31 T C 1.916 176.640 174.700 0.040 0.000 1.036 31 T CA 1.440 63.567 62.100 0.045 0.000 1.148 31 T CB -0.135 68.757 68.868 0.040 0.000 0.863 31 T HN 0.259 nan 8.240 nan 0.000 0.436 32 K N 0.577 120.995 120.400 0.031 0.000 2.057 32 K HA 0.026 4.347 4.320 0.002 0.000 0.207 32 K C 2.403 179.021 176.600 0.029 0.000 1.049 32 K CA 1.281 57.585 56.287 0.028 0.000 0.931 32 K CB -0.247 32.267 32.500 0.022 0.000 0.714 32 K HN 0.342 nan 8.250 nan 0.000 0.440 33 M N 0.216 119.830 119.600 0.023 0.000 2.080 33 M HA -0.182 4.299 4.480 0.002 0.000 0.260 33 M C 2.433 178.745 176.300 0.021 0.000 1.068 33 M CA 1.704 57.015 55.300 0.017 0.000 1.109 33 M CB -0.464 32.136 32.600 -0.001 0.000 1.342 33 M HN 0.219 nan 8.290 nan 0.000 0.405 34 A N 0.518 123.357 122.820 0.032 0.000 1.917 34 A HA -0.167 4.154 4.320 0.002 0.000 0.219 34 A C 2.359 179.974 177.584 0.051 0.000 1.182 34 A CA 2.303 54.370 52.037 0.050 0.000 0.633 34 A CB -0.964 18.099 19.000 0.105 0.000 0.819 34 A HN 0.545 nan 8.150 nan 0.000 0.448 35 A N -0.597 122.253 122.820 0.050 0.000 1.874 35 A HA 0.311 4.633 4.320 0.002 0.000 0.214 35 A C 2.521 180.132 177.584 0.044 0.000 1.189 35 A CA 1.732 53.799 52.037 0.050 0.000 0.615 35 A CB -1.039 17.987 19.000 0.043 0.000 0.830 35 A HN 1.073 nan 8.150 nan 0.000 0.443 36 A N 0.098 122.945 122.820 0.044 0.000 1.908 36 A HA 0.105 4.426 4.320 0.002 0.000 0.218 36 A C 2.474 180.101 177.584 0.071 0.000 1.181 36 A CA 2.247 54.316 52.037 0.054 0.000 0.627 36 A CB -0.997 18.038 19.000 0.059 0.000 0.818 36 A HN 1.059 nan 8.150 nan 0.000 0.445 37 A N -0.447 122.422 122.820 0.080 0.000 1.969 37 A HA 0.253 4.574 4.320 0.002 0.000 0.218 37 A C 2.441 180.021 177.584 -0.006 0.000 1.169 37 A CA 1.765 53.872 52.037 0.116 0.000 0.635 37 A CB -0.843 18.208 19.000 0.086 0.000 0.810 37 A HN 1.029 nan 8.150 nan 0.000 0.445 38 A N -0.027 122.809 122.820 0.026 0.000 1.933 38 A HA -0.165 4.157 4.320 0.002 0.000 0.218 38 A C 1.772 179.412 177.584 0.093 0.000 1.175 38 A CA 2.035 54.135 52.037 0.104 0.000 0.628 38 A CB -0.476 18.590 19.000 0.110 0.000 0.814 38 A HN 0.532 nan 8.150 nan 0.000 0.444 39 D N -1.565 118.840 120.400 0.009 0.000 2.339 39 D HA 0.336 4.977 4.640 0.002 0.000 0.217 39 D C 1.371 177.593 176.300 -0.131 0.000 1.050 39 D CA 0.953 54.924 54.000 -0.048 0.000 0.856 39 D CB 0.107 40.898 40.800 -0.014 0.000 0.922 39 D HN 0.286 nan 8.370 nan 0.000 0.518 40 A N 0.043 122.756 122.820 -0.178 0.000 2.026 40 A HA 0.108 4.429 4.320 0.002 0.000 0.201 40 A C 1.966 179.217 177.584 -0.556 0.000 1.318 40 A CA 0.229 52.132 52.037 -0.223 0.000 0.857 40 A CB -1.079 17.924 19.000 0.006 0.000 0.939 40 A HN 0.531 nan 8.150 nan 0.000 0.476 41 W N 1.804 122.492 121.300 -1.019 0.000 2.341 41 W HA -0.191 4.469 4.660 -0.000 0.000 0.283 41 W C 1.372 177.608 176.519 -0.473 0.000 1.215 41 W CA 1.847 58.310 57.345 -1.471 0.000 1.211 41 W CB -1.095 27.575 29.460 -1.317 0.000 1.131 41 W HN 0.514 nan 8.180 nan 0.000 0.552 42 S N 0.609 115.589 115.700 -1.200 0.000 2.548 42 S HA 0.432 4.903 4.470 0.002 0.000 0.215 42 S C 1.093 175.436 174.600 -0.429 0.000 0.976 42 S CA 0.135 57.731 58.200 -1.007 0.000 0.908 42 S CB -0.522 61.873 63.200 -1.340 0.000 0.781 42 S HN 0.364 nan 8.310 nan 0.000 0.519 43 A N 1.974 124.619 122.820 -0.293 0.000 2.466 43 A HA 0.475 4.796 4.320 0.002 0.000 0.238 43 A C 0.433 177.906 177.584 -0.184 0.000 1.074 43 A CA -0.036 51.899 52.037 -0.169 0.000 0.774 43 A CB -0.171 18.780 19.000 -0.081 0.000 1.015 43 A HN 0.408 nan 8.150 nan 0.000 0.498 44 T N 4.584 119.010 114.554 -0.213 0.000 2.743 44 T HA 0.515 4.866 4.350 0.002 0.000 0.293 44 T C -2.284 172.255 174.700 -0.267 0.000 0.945 44 T CA -0.725 61.191 62.100 -0.307 0.000 1.030 44 T CB 0.848 69.588 68.868 -0.213 0.000 0.912 44 T HN 0.623 nan 8.240 nan 0.000 0.483 45 P HA 0.286 nan 4.420 nan 0.000 0.277 45 P C -2.164 175.069 177.300 -0.111 0.000 1.240 45 P CA -1.855 61.138 63.100 -0.180 0.000 0.798 45 P CB 0.676 32.271 31.700 -0.174 0.000 0.979 46 P HA -0.225 nan 4.420 nan 0.000 0.219 46 P C 1.236 178.524 177.300 -0.019 0.000 1.158 46 P CA 2.054 65.141 63.100 -0.022 0.000 0.895 46 P CB -0.036 31.666 31.700 0.004 0.000 0.792 47 K N -1.427 118.976 120.400 0.006 0.000 2.504 47 K HA 0.096 4.417 4.320 0.002 0.000 0.195 47 K C 1.244 177.851 176.600 0.011 0.000 1.036 47 K CA 0.594 56.903 56.287 0.036 0.000 0.984 47 K CB -0.413 32.149 32.500 0.102 0.000 0.788 47 K HN 0.186 nan 8.250 nan 0.000 0.488 48 L N -0.799 120.381 121.223 -0.072 0.000 3.122 48 L HA 0.217 4.558 4.340 0.002 0.000 0.274 48 L C 0.870 177.674 176.870 -0.110 0.000 1.222 48 L CA -0.090 54.684 54.840 -0.110 0.000 1.028 48 L CB 0.381 42.293 42.059 -0.245 0.000 1.386 48 L HN 0.052 nan 8.230 nan 0.000 0.578 49 E N 1.191 121.341 120.200 -0.083 0.000 2.219 49 E HA -0.269 4.083 4.350 0.002 0.000 0.198 49 E C 1.545 178.113 176.600 -0.053 0.000 0.998 49 E CA 1.901 58.259 56.400 -0.070 0.000 0.818 49 E CB 0.211 29.881 29.700 -0.050 0.000 0.741 49 E HN 0.607 nan 8.360 nan 0.000 0.477 50 D N 0.335 120.712 120.400 -0.038 0.000 2.120 50 D HA -0.095 4.546 4.640 0.002 0.000 0.202 50 D C 0.391 176.675 176.300 -0.027 0.000 0.972 50 D CA 0.694 54.679 54.000 -0.025 0.000 0.837 50 D CB -0.231 40.562 40.800 -0.011 0.000 0.989 50 D HN -0.147 nan 8.370 nan 0.000 0.469 51 K N 1.136 121.517 120.400 -0.030 0.000 2.414 51 K HA 0.167 4.488 4.320 0.002 0.000 0.272 51 K C 0.779 177.355 176.600 -0.040 0.000 0.993 51 K CA -0.039 56.232 56.287 -0.026 0.000 0.964 51 K CB 0.903 33.389 32.500 -0.023 0.000 0.925 51 K HN 0.353 nan 8.250 nan 0.000 0.487 52 S N 1.367 117.053 115.700 -0.023 0.000 2.707 52 S HA 0.311 4.782 4.470 0.002 0.000 0.276 52 S C -1.746 172.842 174.600 -0.020 0.000 1.179 52 S CA -1.223 56.962 58.200 -0.024 0.000 0.992 52 S CB 1.167 64.361 63.200 -0.011 0.000 1.030 52 S HN 0.216 nan 8.310 nan 0.000 0.554 53 P HA -0.064 nan 4.420 nan 0.000 0.217 53 P C 0.076 177.406 177.300 0.050 0.000 1.148 53 P CA 1.403 64.505 63.100 0.004 0.000 0.828 53 P CB -0.215 31.486 31.700 0.001 0.000 0.783 54 D N -2.161 118.265 120.400 0.044 0.000 2.525 54 D HA 0.056 4.698 4.640 0.002 0.000 0.229 54 D C 0.096 176.429 176.300 0.055 0.000 1.202 54 D CA -0.261 53.775 54.000 0.060 0.000 0.828 54 D CB -0.684 40.141 40.800 0.041 0.000 1.008 54 D HN 0.093 nan 8.370 nan 0.000 0.493 55 S N -0.380 115.355 115.700 0.058 0.000 2.655 55 S HA 0.342 4.813 4.470 0.002 0.000 0.265 55 S C -1.604 173.062 174.600 0.110 0.000 1.240 55 S CA -0.977 57.260 58.200 0.061 0.000 0.986 55 S CB 1.186 64.412 63.200 0.043 0.000 0.985 55 S HN -0.198 nan 8.310 nan 0.000 0.562 56 P HA -0.040 nan 4.420 nan 0.000 0.218 56 P C 0.899 178.321 177.300 0.204 0.000 1.149 56 P CA 1.109 64.309 63.100 0.167 0.000 0.817 56 P CB 0.024 31.798 31.700 0.123 0.000 0.785 57 E N -1.320 118.969 120.200 0.149 0.000 2.028 57 E HA -0.077 4.274 4.350 0.002 0.000 0.190 57 E C 2.016 178.620 176.600 0.007 0.000 0.984 57 E CA 1.158 57.638 56.400 0.133 0.000 0.800 57 E CB -0.702 29.055 29.700 0.095 0.000 0.758 57 E HN 0.096 nan 8.360 nan 0.000 0.448 58 M N 0.024 119.630 119.600 0.010 0.000 2.229 58 M HA -0.117 4.365 4.480 0.002 0.000 0.264 58 M C 2.216 178.647 176.300 0.218 0.000 1.063 58 M CA 1.481 56.804 55.300 0.037 0.000 1.114 58 M CB -0.815 31.792 32.600 0.013 0.000 1.387 58 M HN 0.245 nan 8.290 nan 0.000 0.420 59 H N 0.004 119.165 119.070 0.152 0.000 2.357 59 H HA -0.134 4.423 4.556 0.002 0.000 0.301 59 H C 1.647 177.120 175.328 0.242 0.000 1.082 59 H CA 2.340 58.503 56.048 0.191 0.000 1.342 59 H CB -0.157 29.680 29.762 0.125 0.000 1.389 59 H HN 0.331 nan 8.280 nan 0.000 0.511 60 D N -0.851 119.583 120.400 0.055 0.000 2.097 60 D HA -0.179 4.462 4.640 0.002 0.000 0.195 60 D C 1.994 178.429 176.300 0.224 0.000 0.989 60 D CA 1.232 55.282 54.000 0.084 0.000 0.827 60 D CB -0.398 40.564 40.800 0.271 0.000 0.966 60 D HN 0.389 nan 8.370 nan 0.000 0.456 61 F N 1.085 121.076 119.950 0.068 0.000 2.091 61 F HA -0.167 4.361 4.527 0.002 0.000 0.299 61 F C 2.282 178.224 175.800 0.237 0.000 1.103 61 F CA 1.523 59.559 58.000 0.061 0.000 1.228 61 F CB -0.027 38.815 39.000 -0.263 0.000 0.984 61 F HN -0.164 nan 8.300 nan 0.000 0.477 62 R N -1.040 119.732 120.500 0.453 0.000 2.092 62 R HA -0.180 4.162 4.340 0.002 0.000 0.231 62 R C 2.472 179.006 176.300 0.390 0.000 1.119 62 R CA 1.396 57.804 56.100 0.513 0.000 0.970 62 R CB -0.782 29.902 30.300 0.640 0.000 0.864 62 R HN 0.462 nan 8.270 nan 0.000 0.440 63 H N -0.298 118.845 119.070 0.122 0.000 2.293 63 H HA -0.067 4.491 4.556 0.003 0.000 0.300 63 H C 1.966 177.331 175.328 0.062 0.000 1.082 63 H CA 1.890 57.974 56.048 0.061 0.000 1.308 63 H CB -0.090 29.595 29.762 -0.129 0.000 1.375 63 H HN 0.306 nan 8.280 nan 0.000 0.495 64 G N -0.299 108.570 108.800 0.115 0.000 2.442 64 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 64 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 64 G C 1.779 176.585 174.900 -0.157 0.000 1.141 64 G CA 0.484 45.567 45.100 -0.028 0.000 0.763 64 G HN 0.414 nan 8.290 nan 0.000 0.554 65 F N -0.540 119.250 119.950 -0.267 0.000 2.134 65 F HA -0.034 4.494 4.527 0.001 0.000 0.299 65 F C 2.437 177.944 175.800 -0.490 0.000 1.097 65 F CA 1.051 58.818 58.000 -0.389 0.000 1.264 65 F CB 0.003 38.762 39.000 -0.403 0.000 1.001 65 F HN 0.209 nan 8.300 nan 0.000 0.479 66 W N 0.309 121.561 121.300 -0.080 0.000 2.409 66 W HA -0.129 4.529 4.660 -0.003 0.000 0.299 66 W C 2.274 178.622 176.519 -0.284 0.000 1.203 66 W CA 0.830 58.016 57.345 -0.265 0.000 1.298 66 W CB -0.410 28.825 29.460 -0.374 0.000 1.127 66 W HN -0.085 nan 8.180 nan 0.000 0.528 67 I N -0.043 120.460 120.570 -0.112 0.000 2.145 67 I HA -0.357 3.814 4.170 0.002 0.000 0.244 67 I C 2.332 178.357 176.117 -0.154 0.000 1.075 67 I CA 1.449 62.662 61.300 -0.145 0.000 1.332 67 I CB -1.195 36.720 38.000 -0.142 0.000 1.033 67 I HN 0.049 nan 8.210 nan 0.000 0.410 68 L N 1.099 122.202 121.223 -0.200 0.000 2.017 68 L HA -0.189 4.152 4.340 0.002 0.000 0.208 68 L C 2.400 179.124 176.870 -0.243 0.000 1.073 68 L CA 1.795 56.495 54.840 -0.233 0.000 0.745 68 L CB -0.407 41.460 42.059 -0.321 0.000 0.894 68 L HN 0.079 nan 8.230 nan 0.000 0.432 69 I N -0.477 119.916 120.570 -0.295 0.000 2.248 69 I HA -0.269 3.902 4.170 0.002 0.000 0.248 69 I C 2.345 178.122 176.117 -0.567 0.000 1.107 69 I CA 1.463 62.496 61.300 -0.445 0.000 1.373 69 I CB -0.945 36.679 38.000 -0.627 0.000 1.055 69 I HN 0.444 nan 8.210 nan 0.000 0.418 70 G N -0.517 108.105 108.800 -0.296 0.000 2.464 70 G HA2 -0.148 3.813 3.960 0.002 0.000 0.217 70 G HA3 -0.148 3.813 3.960 0.002 0.000 0.217 70 G C 1.560 176.370 174.900 -0.151 0.000 1.138 70 G CA 0.108 45.094 45.100 -0.191 0.000 0.793 70 G HN 0.397 nan 8.290 nan 0.000 0.539 71 Q N -0.334 119.372 119.800 -0.157 0.000 2.187 71 Q HA 0.139 4.480 4.340 0.002 0.000 0.199 71 Q C 2.462 178.395 176.000 -0.112 0.000 0.957 71 Q CA 0.426 56.158 55.803 -0.117 0.000 0.857 71 Q CB -0.045 28.629 28.738 -0.107 0.000 0.929 71 Q HN 0.493 nan 8.270 nan 0.000 0.453 72 I N 0.178 120.660 120.570 -0.145 0.000 2.226 72 I HA -0.314 3.858 4.170 0.002 0.000 0.245 72 I C 2.010 178.116 176.117 -0.019 0.000 1.100 72 I CA 1.454 62.699 61.300 -0.092 0.000 1.374 72 I CB -0.384 37.551 38.000 -0.109 0.000 1.057 72 I HN 0.296 nan 8.210 nan 0.000 0.413 73 H N 0.394 119.385 119.070 -0.131 0.000 2.290 73 H HA -0.191 4.370 4.556 0.008 0.000 0.298 73 H C 2.430 177.461 175.328 -0.494 0.000 1.087 73 H CA 0.970 56.868 56.048 -0.250 0.000 1.291 73 H CB -0.121 29.511 29.762 -0.217 0.000 1.369 73 H HN 0.398 nan 8.280 nan 0.000 0.492 74 A N 1.395 124.075 122.820 -0.234 0.000 1.892 74 A HA -0.247 4.074 4.320 0.002 0.000 0.218 74 A C 2.597 180.124 177.584 -0.095 0.000 1.188 74 A CA 1.850 53.756 52.037 -0.218 0.000 0.631 74 A CB -1.137 17.806 19.000 -0.095 0.000 0.822 74 A HN 0.506 nan 8.150 nan 0.000 0.447 75 A N -1.283 121.504 122.820 -0.056 0.000 1.972 75 A HA -0.009 4.312 4.320 0.002 0.000 0.219 75 A C 2.081 179.679 177.584 0.022 0.000 1.169 75 A CA 1.746 53.776 52.037 -0.011 0.000 0.635 75 A CB -0.464 18.524 19.000 -0.019 0.000 0.810 75 A HN 0.509 nan 8.150 nan 0.000 0.446 76 L N -0.695 120.544 121.223 0.028 0.000 2.109 76 L HA -0.059 4.282 4.340 0.002 0.000 0.207 76 L C 2.228 179.197 176.870 0.165 0.000 1.086 76 L CA 1.863 56.753 54.840 0.083 0.000 0.760 76 L CB -0.899 41.219 42.059 0.098 0.000 0.910 76 L HN 0.579 nan 8.230 nan 0.000 0.437 77 H N -1.357 117.730 119.070 0.028 0.000 2.321 77 H HA -0.151 4.406 4.556 0.002 0.000 0.300 77 H C 2.226 177.561 175.328 0.012 0.000 1.087 77 H CA 1.307 57.364 56.048 0.015 0.000 1.319 77 H CB 0.007 29.779 29.762 0.017 0.000 1.379 77 H HN 0.256 nan 8.280 nan 0.000 0.501 78 L N 0.329 121.640 121.223 0.147 0.000 2.131 78 L HA -0.174 4.167 4.340 0.002 0.000 0.210 78 L C 2.828 179.731 176.870 0.054 0.000 1.092 78 L CA 0.734 55.620 54.840 0.077 0.000 0.759 78 L CB -0.303 41.786 42.059 0.051 0.000 0.903 78 L HN 0.324 nan 8.230 nan 0.000 0.435 79 A N 0.130 122.984 122.820 0.057 0.000 1.968 79 A HA -0.172 4.149 4.320 0.002 0.000 0.217 79 A C 1.963 179.569 177.584 0.036 0.000 1.169 79 A CA 1.684 53.746 52.037 0.040 0.000 0.638 79 A CB -0.631 18.392 19.000 0.039 0.000 0.812 79 A HN 0.542 nan 8.150 nan 0.000 0.446 80 N N -0.380 118.347 118.700 0.045 0.000 2.270 80 N HA -0.109 4.632 4.740 0.002 0.000 0.181 80 N C 1.313 176.831 175.510 0.014 0.000 1.016 80 N CA 1.027 54.092 53.050 0.026 0.000 0.870 80 N CB -0.138 38.360 38.487 0.020 0.000 0.979 80 N HN 0.577 nan 8.380 nan 0.000 0.431 81 E N 0.181 120.393 120.200 0.020 0.000 2.472 81 E HA -0.021 4.330 4.350 0.002 0.000 0.200 81 E C 1.118 177.726 176.600 0.013 0.000 1.046 81 E CA 0.287 56.695 56.400 0.012 0.000 0.871 81 E CB -0.040 29.671 29.700 0.019 0.000 0.806 81 E HN 0.448 nan 8.360 nan 0.000 0.533 82 G N 1.737 110.547 108.800 0.016 0.000 2.155 82 G HA2 -0.357 3.604 3.960 0.002 0.000 0.257 82 G HA3 -0.357 3.604 3.960 0.002 0.000 0.257 82 G C 0.158 175.065 174.900 0.013 0.000 0.983 82 G CA 0.370 45.477 45.100 0.013 0.000 0.676 82 G HN 0.140 nan 8.290 nan 0.000 0.528 83 K N 0.963 121.372 120.400 0.016 0.000 2.095 83 K HA 0.466 4.787 4.320 0.002 0.000 0.258 83 K C 1.721 178.329 176.600 0.014 0.000 1.120 83 K CA 0.167 56.462 56.287 0.014 0.000 1.026 83 K CB 0.558 33.068 32.500 0.018 0.000 1.256 83 K HN 0.158 nan 8.250 nan 0.000 0.360 84 V N 2.488 122.409 119.914 0.011 0.000 2.237 84 V HA -0.275 3.847 4.120 0.002 0.000 0.245 84 V C 2.000 178.098 176.094 0.008 0.000 1.046 84 V CA 1.437 63.743 62.300 0.010 0.000 1.007 84 V CB -0.239 31.588 31.823 0.007 0.000 0.638 84 V HN 0.651 nan 8.190 nan 0.000 0.445 85 K N 0.775 121.179 120.400 0.006 0.000 2.097 85 K HA -0.166 4.155 4.320 0.002 0.000 0.206 85 K C 1.983 178.585 176.600 0.004 0.000 1.049 85 K CA 1.598 57.887 56.287 0.004 0.000 0.933 85 K CB -0.407 32.095 32.500 0.003 0.000 0.717 85 K HN 0.777 nan 8.250 nan 0.000 0.442 86 E N 0.298 120.502 120.200 0.006 0.000 2.478 86 E HA 0.038 4.389 4.350 0.002 0.000 0.194 86 E C 1.659 178.263 176.600 0.007 0.000 1.045 86 E CA 0.499 56.902 56.400 0.006 0.000 0.868 86 E CB 0.041 29.746 29.700 0.008 0.000 0.885 86 E HN 0.122 nan 8.360 nan 0.000 0.505 87 A N 1.565 124.390 122.820 0.009 0.000 1.968 87 A HA -0.150 4.171 4.320 0.002 0.000 0.217 87 A C 2.163 179.747 177.584 0.001 0.000 1.169 87 A CA 1.081 53.124 52.037 0.009 0.000 0.638 87 A CB -0.264 18.745 19.000 0.015 0.000 0.812 87 A HN 0.211 nan 8.150 nan 0.000 0.446 88 Q N -0.683 119.117 119.800 0.000 0.000 2.096 88 Q HA 0.020 4.361 4.340 0.002 0.000 0.197 88 Q C 2.431 178.426 176.000 -0.008 0.000 0.964 88 Q CA 1.082 56.883 55.803 -0.004 0.000 0.838 88 Q CB -0.330 28.407 28.738 -0.002 0.000 0.906 88 Q HN 0.648 nan 8.270 nan 0.000 0.444 89 A N 1.233 124.049 122.820 -0.007 0.000 1.940 89 A HA -0.153 4.168 4.320 0.002 0.000 0.219 89 A C 2.267 179.842 177.584 -0.015 0.000 1.176 89 A CA 1.678 53.709 52.037 -0.009 0.000 0.631 89 A CB -0.725 18.271 19.000 -0.007 0.000 0.814 89 A HN 0.393 nan 8.150 nan 0.000 0.446 90 A N -0.378 122.434 122.820 -0.014 0.000 1.969 90 A HA 0.248 4.569 4.320 0.002 0.000 0.218 90 A C 2.434 180.000 177.584 -0.030 0.000 1.169 90 A CA 1.755 53.779 52.037 -0.021 0.000 0.635 90 A CB -0.813 18.177 19.000 -0.017 0.000 0.810 90 A HN 0.998 nan 8.150 nan 0.000 0.445 91 A N -0.549 122.256 122.820 -0.025 0.000 1.930 91 A HA -0.111 4.210 4.320 0.002 0.000 0.217 91 A C 1.996 179.559 177.584 -0.034 0.000 1.175 91 A CA 1.557 53.576 52.037 -0.030 0.000 0.627 91 A CB -0.359 18.629 19.000 -0.021 0.000 0.815 91 A HN 0.432 nan 8.150 nan 0.000 0.443 92 E N -0.339 119.844 120.200 -0.027 0.000 2.017 92 E HA -0.229 4.123 4.350 0.002 0.000 0.193 92 E C 2.131 178.708 176.600 -0.037 0.000 0.997 92 E CA 1.317 57.700 56.400 -0.028 0.000 0.804 92 E CB -0.435 29.252 29.700 -0.021 0.000 0.757 92 E HN 0.745 nan 8.360 nan 0.000 0.448 93 Q N 0.624 120.403 119.800 -0.035 0.000 2.308 93 Q HA -0.152 4.189 4.340 0.002 0.000 0.209 93 Q C 2.183 178.150 176.000 -0.055 0.000 0.985 93 Q CA 0.809 56.588 55.803 -0.040 0.000 0.881 93 Q CB -0.124 28.594 28.738 -0.034 0.000 0.917 93 Q HN 0.318 nan 8.270 nan 0.000 0.443 94 L N -1.599 119.585 121.223 -0.065 0.000 2.558 94 L HA 0.045 4.386 4.340 0.002 0.000 0.225 94 L C 1.436 178.242 176.870 -0.107 0.000 1.128 94 L CA 0.521 55.307 54.840 -0.090 0.000 0.868 94 L CB -0.074 41.929 42.059 -0.093 0.000 1.006 94 L HN -0.004 nan 8.230 nan 0.000 0.454 95 K N 0.312 120.660 120.400 -0.086 0.000 2.211 95 K HA -0.097 4.224 4.320 0.002 0.000 0.204 95 K C 1.791 178.327 176.600 -0.106 0.000 1.047 95 K CA 1.887 58.120 56.287 -0.090 0.000 0.935 95 K CB -0.192 32.274 32.500 -0.058 0.000 0.728 95 K HN 0.437 nan 8.250 nan 0.000 0.452 96 T N 0.488 114.986 114.554 -0.093 0.000 2.821 96 T HA -0.102 4.249 4.350 0.002 0.000 0.267 96 T C 1.893 176.519 174.700 -0.125 0.000 1.046 96 T CA 1.688 63.733 62.100 -0.091 0.000 1.139 96 T CB -0.306 68.522 68.868 -0.068 0.000 0.871 96 T HN 0.280 nan 8.240 nan 0.000 0.454 97 T N 1.702 116.168 114.554 -0.147 0.000 2.737 97 T HA -0.112 4.239 4.350 0.002 0.000 0.265 97 T C 2.373 176.900 174.700 -0.289 0.000 1.038 97 T CA 1.159 63.145 62.100 -0.190 0.000 1.144 97 T CB -0.945 67.809 68.868 -0.190 0.000 0.866 97 T HN 0.461 nan 8.240 nan 0.000 0.434 98 C N 2.084 121.190 119.300 -0.324 0.000 2.363 98 C HA -0.193 4.268 4.460 0.002 0.000 0.274 98 C C 2.671 177.300 174.990 -0.601 0.000 1.183 98 C CA 1.065 59.783 59.018 -0.500 0.000 1.771 98 C CB -1.657 25.879 27.740 -0.340 0.000 2.059 98 C HN 0.651 nan 8.230 nan 0.000 0.455 99 N N 0.936 119.453 118.700 -0.306 0.000 2.171 99 N HA -0.020 4.721 4.740 0.002 0.000 0.184 99 N C 1.937 177.361 175.510 -0.144 0.000 1.021 99 N CA 1.076 54.020 53.050 -0.177 0.000 0.854 99 N CB -0.272 38.163 38.487 -0.085 0.000 0.994 99 N HN 0.534 nan 8.380 nan 0.000 0.426 100 A N 0.407 123.138 122.820 -0.148 0.000 1.940 100 A HA -0.208 4.113 4.320 0.002 0.000 0.219 100 A C 2.445 179.960 177.584 -0.115 0.000 1.176 100 A CA 1.249 53.219 52.037 -0.111 0.000 0.631 100 A CB -1.110 17.835 19.000 -0.091 0.000 0.814 100 A HN 0.561 nan 8.150 nan 0.000 0.446 101 C N -1.181 118.024 119.300 -0.158 0.000 2.467 101 C HA 0.045 4.507 4.460 0.002 0.000 0.279 101 C C 2.487 177.516 174.990 0.066 0.000 1.347 101 C CA 0.973 59.954 59.018 -0.062 0.000 1.748 101 C CB -1.509 26.124 27.740 -0.178 0.000 1.977 101 C HN 0.746 nan 8.230 nan 0.000 0.501 102 H N -0.240 118.817 119.070 -0.022 0.000 2.389 102 H HA -0.130 4.427 4.556 0.002 0.000 0.299 102 H C 2.314 177.629 175.328 -0.022 0.000 1.081 102 H CA 1.547 57.598 56.048 0.005 0.000 1.345 102 H CB -0.061 29.693 29.762 -0.014 0.000 1.393 102 H HN 0.585 nan 8.280 nan 0.000 0.520 103 Q N 0.607 120.440 119.800 0.057 0.000 2.226 103 Q HA -0.115 4.226 4.340 0.002 0.000 0.204 103 Q C 1.647 177.585 176.000 -0.103 0.000 0.975 103 Q CA 1.208 56.999 55.803 -0.020 0.000 0.866 103 Q CB 0.205 28.919 28.738 -0.040 0.000 0.915 103 Q HN 0.504 nan 8.270 nan 0.000 0.440 104 K N -1.366 118.895 120.400 -0.231 0.000 2.276 104 K HA 0.036 4.358 4.320 0.002 0.000 0.198 104 K C 0.687 177.026 176.600 -0.434 0.000 1.052 104 K CA 0.679 56.662 56.287 -0.506 0.000 0.984 104 K CB 0.508 32.421 32.500 -0.980 0.000 0.836 104 K HN 0.203 nan 8.250 nan 0.000 0.490 105 Y N 0.133 120.522 120.300 0.150 0.000 2.563 105 Y HA 0.261 4.812 4.550 0.002 0.000 0.250 105 Y C 0.916 176.908 175.900 0.153 0.000 1.126 105 Y CA -0.878 57.329 58.100 0.179 0.000 1.231 105 Y CB 0.843 39.500 38.460 0.328 0.000 1.288 105 Y HN -0.129 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.637 120.500 0.228 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.176 56.100 0.127 0.000 0.921 106 R CB 0.000 30.315 30.300 0.025 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535