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 2h74_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 E N 1.224 121.410 120.200 -0.024 0.000 2.511 2 E HA 0.041 4.392 4.350 0.002 0.000 0.196 2 E C 1.222 177.815 176.600 -0.013 0.000 1.066 2 E CA 0.348 56.737 56.400 -0.017 0.000 0.871 2 E CB 0.196 29.886 29.700 -0.016 0.000 0.863 2 E HN 0.139 nan 8.360 nan 0.000 0.520 3 K N 0.033 120.425 120.400 -0.013 0.000 2.603 3 K HA 0.245 4.566 4.320 0.002 0.000 0.195 3 K C -0.638 175.955 176.600 -0.013 0.000 1.213 3 K CA -0.182 56.099 56.287 -0.010 0.000 1.084 3 K CB 0.632 33.129 32.500 -0.005 0.000 0.981 3 K HN 0.028 nan 8.250 nan 0.000 0.577 4 I N 2.440 123.000 120.570 -0.016 0.000 2.312 4 I HA 0.439 4.610 4.170 0.002 0.000 0.290 4 I C 0.303 176.418 176.117 -0.002 0.000 1.008 4 I CA -0.872 60.415 61.300 -0.021 0.000 1.226 4 I CB 1.309 39.285 38.000 -0.041 0.000 1.371 4 I HN 0.095 nan 8.210 nan 0.000 0.468 5 I N 5.716 126.280 120.570 -0.010 0.000 2.741 5 I HA -0.091 4.079 4.170 0.002 0.000 0.288 5 I C 0.888 177.033 176.117 0.047 0.000 1.192 5 I CA 0.351 61.656 61.300 0.008 0.000 1.426 5 I CB -0.144 37.833 38.000 -0.039 0.000 1.367 5 I HN 0.586 nan 8.210 nan 0.000 0.563 6 H N 7.973 127.042 119.070 -0.003 0.000 2.723 6 H HA 0.384 4.941 4.556 0.001 0.000 0.294 6 H C -0.878 174.470 175.328 0.034 0.000 1.079 6 H CA -0.466 55.603 56.048 0.034 0.000 1.411 6 H CB 0.650 30.440 29.762 0.047 0.000 1.439 6 H HN 0.495 nan 8.280 nan 0.000 0.474 7 L N 4.191 125.258 121.223 -0.261 0.000 2.387 7 L HA 0.376 4.717 4.340 0.002 0.000 0.266 7 L C 0.776 177.513 176.870 -0.222 0.000 1.059 7 L CA -0.682 54.066 54.840 -0.152 0.000 0.801 7 L CB 1.854 43.897 42.059 -0.027 0.000 1.223 7 L HN 0.696 nan 8.230 nan 0.000 0.456 8 T N -4.531 110.006 114.554 -0.029 0.000 2.865 8 T HA 0.264 4.615 4.350 0.002 0.000 0.294 8 T C 0.228 174.973 174.700 0.075 0.000 1.119 8 T CA -0.764 61.339 62.100 0.006 0.000 1.007 8 T CB 1.729 70.628 68.868 0.050 0.000 1.225 8 T HN 0.426 nan 8.240 nan 0.000 0.515 9 D N 0.446 120.875 120.400 0.048 0.000 2.182 9 D HA -0.067 4.574 4.640 0.002 0.000 0.201 9 D C 1.243 177.595 176.300 0.088 0.000 0.986 9 D CA 1.306 55.337 54.000 0.052 0.000 0.847 9 D CB -0.127 40.684 40.800 0.019 0.000 0.942 9 D HN 0.594 nan 8.370 nan 0.000 0.467 10 D N -0.825 119.620 120.400 0.076 0.000 2.149 10 D HA -0.071 4.570 4.640 0.002 0.000 0.201 10 D C 1.930 178.280 176.300 0.083 0.000 0.972 10 D CA 1.042 55.084 54.000 0.071 0.000 0.835 10 D CB -0.110 40.723 40.800 0.055 0.000 0.966 10 D HN 0.185 nan 8.370 nan 0.000 0.476 11 S N -1.148 114.606 115.700 0.091 0.000 2.556 11 S HA 0.053 4.524 4.470 0.002 0.000 0.216 11 S C 1.654 176.292 174.600 0.063 0.000 0.970 11 S CA -0.521 57.718 58.200 0.064 0.000 0.912 11 S CB -0.400 62.828 63.200 0.047 0.000 0.790 11 S HN 0.138 nan 8.310 nan 0.000 0.504 12 F N 3.094 123.026 119.950 -0.031 0.000 2.102 12 F HA -0.050 4.478 4.527 0.001 0.000 0.298 12 F C 2.046 177.809 175.800 -0.062 0.000 1.105 12 F CA 1.982 59.948 58.000 -0.057 0.000 1.239 12 F CB -0.501 38.489 39.000 -0.017 0.000 0.991 12 F HN 0.306 nan 8.300 nan 0.000 0.474 13 D N -0.843 119.653 120.400 0.160 0.000 2.104 13 D HA -0.185 4.456 4.640 0.002 0.000 0.194 13 D C 2.067 178.339 176.300 -0.047 0.000 0.994 13 D CA 2.153 56.195 54.000 0.070 0.000 0.830 13 D CB -0.278 40.586 40.800 0.106 0.000 0.959 13 D HN 0.280 nan 8.370 nan 0.000 0.452 14 T N -0.270 114.259 114.554 -0.041 0.000 2.701 14 T HA -0.109 4.242 4.350 0.002 0.000 0.263 14 T C 1.294 175.922 174.700 -0.119 0.000 1.040 14 T CA 1.400 63.465 62.100 -0.059 0.000 1.147 14 T CB -0.354 68.495 68.868 -0.031 0.000 0.865 14 T HN 0.136 nan 8.240 nan 0.000 0.426 15 D N 0.137 120.437 120.400 -0.167 0.000 2.224 15 D HA 0.021 4.661 4.640 0.002 0.000 0.205 15 D C 1.955 178.057 176.300 -0.331 0.000 0.965 15 D CA 0.612 54.486 54.000 -0.210 0.000 0.852 15 D CB 0.131 40.816 40.800 -0.190 0.000 0.947 15 D HN 0.263 nan 8.370 nan 0.000 0.494 16 V N -0.300 119.299 119.914 -0.526 0.000 3.058 16 V HA 0.070 4.191 4.120 0.002 0.000 0.233 16 V C 2.205 177.991 176.094 -0.514 0.000 1.255 16 V CA 0.059 61.928 62.300 -0.718 0.000 1.267 16 V CB 0.239 31.170 31.823 -1.488 0.000 1.049 16 V HN 0.060 nan 8.190 nan 0.000 0.486 17 L N 0.020 121.003 121.223 -0.400 0.000 2.313 17 L HA 0.026 4.367 4.340 0.002 0.000 0.214 17 L C 2.095 178.930 176.870 -0.059 0.000 1.119 17 L CA 1.358 56.120 54.840 -0.131 0.000 0.809 17 L CB -0.453 41.623 42.059 0.029 0.000 0.933 17 L HN 0.337 nan 8.230 nan 0.000 0.449 18 K N 0.214 120.563 120.400 -0.085 0.000 2.361 18 K HA 0.220 4.541 4.320 0.002 0.000 0.194 18 K C 0.833 177.402 176.600 -0.053 0.000 1.032 18 K CA -0.122 56.138 56.287 -0.047 0.000 1.048 18 K CB 0.514 32.992 32.500 -0.037 0.000 0.842 18 K HN 0.121 nan 8.250 nan 0.000 0.526 19 A N 2.083 124.850 122.820 -0.088 0.000 2.462 19 A HA 0.043 4.364 4.320 0.002 0.000 0.243 19 A C -0.401 177.159 177.584 -0.040 0.000 1.076 19 A CA -0.046 51.945 52.037 -0.076 0.000 0.773 19 A CB 0.175 19.105 19.000 -0.117 0.000 1.010 19 A HN 0.054 nan 8.150 nan 0.000 0.493 20 D N 0.378 120.761 120.400 -0.028 0.000 2.283 20 D HA 0.559 5.200 4.640 0.002 0.000 0.248 20 D C 0.740 177.032 176.300 -0.014 0.000 1.072 20 D CA 1.599 55.591 54.000 -0.013 0.000 0.929 20 D CB 1.319 42.113 40.800 -0.010 0.000 1.182 20 D HN 1.211 nan 8.370 nan 0.000 0.433 21 G N -0.205 108.593 108.800 -0.003 0.000 2.663 21 G HA2 0.294 4.255 3.960 0.002 0.000 0.686 21 G HA3 0.294 4.255 3.960 0.002 0.000 0.686 21 G C -0.576 174.328 174.900 0.006 0.000 1.288 21 G CA -0.428 44.671 45.100 -0.002 0.000 0.836 21 G HN 0.652 nan 8.290 nan 0.000 0.584 22 A N 0.044 122.868 122.820 0.006 0.000 2.366 22 A HA 0.734 5.055 4.320 0.002 0.000 0.272 22 A C 0.406 177.997 177.584 0.013 0.000 1.135 22 A CA -0.061 51.984 52.037 0.014 0.000 0.804 22 A CB 0.161 19.157 19.000 -0.007 0.000 1.064 22 A HN 1.193 nan 8.150 nan 0.000 0.499 23 I N 3.226 123.824 120.570 0.046 0.000 2.439 23 I HA 0.200 4.371 4.170 0.002 0.000 0.285 23 I C -0.938 175.238 176.117 0.098 0.000 1.021 23 I CA -0.649 60.665 61.300 0.024 0.000 1.091 23 I CB 1.791 39.748 38.000 -0.072 0.000 1.242 23 I HN 0.553 nan 8.210 nan 0.000 0.439 24 L N 8.531 129.786 121.223 0.053 0.000 2.261 24 L HA 0.405 4.746 4.340 0.002 0.000 0.289 24 L C -0.465 176.433 176.870 0.047 0.000 1.059 24 L CA -0.079 54.813 54.840 0.086 0.000 0.816 24 L CB 1.094 43.186 42.059 0.055 0.000 1.191 24 L HN 0.301 nan 8.230 nan 0.000 0.431 25 V N 4.369 124.341 119.914 0.098 0.000 2.407 25 V HA 0.276 4.397 4.120 0.002 0.000 0.278 25 V C -0.286 175.748 176.094 -0.100 0.000 1.037 25 V CA -0.632 61.630 62.300 -0.064 0.000 0.900 25 V CB 1.417 33.173 31.823 -0.112 0.000 0.983 25 V HN 0.687 nan 8.190 nan 0.000 0.459 26 D N 4.088 124.394 120.400 -0.156 0.000 2.317 26 D HA 0.358 4.999 4.640 0.002 0.000 0.234 26 D C -0.850 175.401 176.300 -0.082 0.000 1.112 26 D CA -0.235 53.733 54.000 -0.053 0.000 0.840 26 D CB 0.557 41.323 40.800 -0.057 0.000 1.078 26 D HN 0.264 nan 8.370 nan 0.000 0.486 27 F N 5.202 125.240 119.950 0.148 0.000 2.405 27 F HA 0.441 4.969 4.527 0.001 0.000 0.355 27 F C 0.184 176.077 175.800 0.154 0.000 1.121 27 F CA -0.631 57.452 58.000 0.137 0.000 1.112 27 F CB 0.691 39.735 39.000 0.073 0.000 1.126 27 F HN 0.295 nan 8.300 nan 0.000 0.481 28 W N 2.543 123.855 121.300 0.019 0.000 3.042 28 W HA 0.884 5.545 4.660 0.001 0.000 0.342 28 W C -2.060 174.335 176.519 -0.206 0.000 1.240 28 W CA -1.754 55.521 57.345 -0.116 0.000 1.166 28 W CB 1.315 30.709 29.460 -0.109 0.000 1.469 28 W HN 0.712 nan 8.180 nan 0.000 0.579 29 A N 0.830 123.366 122.820 -0.475 0.000 2.612 29 A HA 0.435 4.756 4.320 0.002 0.000 0.293 29 A C 0.209 177.466 177.584 -0.546 0.000 1.075 29 A CA -0.037 51.466 52.037 -0.890 0.000 0.680 29 A CB 1.886 20.175 19.000 -1.186 0.000 1.279 29 A HN 0.735 nan 8.150 nan 0.000 0.411 30 E N 0.669 120.623 120.200 -0.409 0.000 2.110 30 E HA -0.135 4.216 4.350 0.002 0.000 0.193 30 E C 1.482 178.100 176.600 0.029 0.000 0.988 30 E CA 2.486 58.879 56.400 -0.011 0.000 0.804 30 E CB -0.082 29.653 29.700 0.059 0.000 0.745 30 E HN 0.763 nan 8.360 nan 0.000 0.458 31 W N -0.515 120.811 121.300 0.042 0.000 2.825 31 W HA 0.123 4.784 4.660 0.001 0.000 0.243 31 W C 0.124 176.678 176.519 0.058 0.000 1.293 31 W CA -0.103 57.266 57.345 0.040 0.000 1.403 31 W CB -1.252 28.215 29.460 0.012 0.000 1.134 31 W HN 0.116 nan 8.180 nan 0.000 0.666 32 C N 3.693 122.844 119.300 -0.250 0.000 2.200 32 C HA 0.597 5.058 4.460 0.002 0.000 0.328 32 C C 2.102 177.079 174.990 -0.021 0.000 1.148 32 C CA 0.315 59.211 59.018 -0.203 0.000 1.624 32 C CB -0.354 27.052 27.740 -0.556 0.000 2.167 32 C HN 0.434 nan 8.230 nan 0.000 0.484 33 G N 6.212 115.046 108.800 0.057 0.000 2.421 33 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 33 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 33 G C -0.582 174.334 174.900 0.028 0.000 1.171 33 G CA 0.973 46.104 45.100 0.052 0.000 0.775 33 G HN 0.613 nan 8.290 nan 0.000 0.543 34 P HA -0.049 nan 4.420 nan 0.000 0.218 34 P C 1.811 179.111 177.300 -0.001 0.000 1.148 34 P CA 0.956 64.063 63.100 0.012 0.000 0.822 34 P CB -0.120 31.590 31.700 0.017 0.000 0.784 35 C N -0.555 118.746 119.300 0.001 0.000 2.446 35 C HA -0.077 4.384 4.460 0.002 0.000 0.277 35 C C 2.410 177.384 174.990 -0.026 0.000 1.275 35 C CA 0.829 59.854 59.018 0.013 0.000 1.727 35 C CB -1.332 26.450 27.740 0.071 0.000 2.010 35 C HN 0.293 nan 8.230 nan 0.000 0.486 36 K N 0.067 120.463 120.400 -0.006 0.000 2.217 36 K HA 0.005 4.326 4.320 0.002 0.000 0.202 36 K C 2.014 178.584 176.600 -0.050 0.000 1.051 36 K CA 0.922 57.186 56.287 -0.039 0.000 0.952 36 K CB -0.100 32.410 32.500 0.017 0.000 0.736 36 K HN 0.387 nan 8.250 nan 0.000 0.453 37 M N 0.624 120.207 119.600 -0.028 0.000 2.254 37 M HA -0.046 4.435 4.480 0.002 0.000 0.265 37 M C 2.174 178.450 176.300 -0.040 0.000 1.066 37 M CA 1.393 56.677 55.300 -0.026 0.000 1.123 37 M CB -0.578 32.016 32.600 -0.009 0.000 1.388 37 M HN 0.189 nan 8.290 nan 0.000 0.425 38 I N -2.526 118.014 120.570 -0.050 0.000 3.059 38 I HA 0.109 4.280 4.170 0.002 0.000 0.270 38 I C 2.356 178.420 176.117 -0.088 0.000 1.238 38 I CA 0.610 61.876 61.300 -0.056 0.000 1.478 38 I CB -0.820 37.151 38.000 -0.048 0.000 1.097 38 I HN 0.025 nan 8.210 nan 0.000 0.455 39 A N 3.020 125.762 122.820 -0.131 0.000 1.869 39 A HA -0.149 4.172 4.320 0.002 0.000 0.218 39 A C 0.289 177.799 177.584 -0.125 0.000 1.203 39 A CA 2.375 54.301 52.037 -0.184 0.000 0.638 39 A CB -2.260 16.589 19.000 -0.251 0.000 0.831 39 A HN 0.440 nan 8.150 nan 0.000 0.450 40 P HA -0.031 nan 4.420 nan 0.000 0.226 40 P C 1.275 178.549 177.300 -0.042 0.000 1.153 40 P CA 0.730 63.793 63.100 -0.061 0.000 0.777 40 P CB -0.144 31.529 31.700 -0.045 0.000 0.794 41 I N -0.910 119.636 120.570 -0.041 0.000 2.233 41 I HA -0.176 3.995 4.170 0.002 0.000 0.243 41 I C 2.287 178.395 176.117 -0.016 0.000 1.093 41 I CA 1.087 62.375 61.300 -0.020 0.000 1.380 41 I CB -0.638 37.352 38.000 -0.017 0.000 1.067 41 I HN -0.154 nan 8.210 nan 0.000 0.413 42 L N 0.441 121.640 121.223 -0.039 0.000 2.187 42 L HA -0.251 4.090 4.340 0.002 0.000 0.213 42 L C 2.007 178.859 176.870 -0.030 0.000 1.100 42 L CA 1.069 55.885 54.840 -0.040 0.000 0.765 42 L CB -0.694 41.319 42.059 -0.076 0.000 0.904 42 L HN 0.276 nan 8.230 nan 0.000 0.437 43 D N 0.080 120.457 120.400 -0.038 0.000 2.097 43 D HA -0.174 4.467 4.640 0.002 0.000 0.197 43 D C 2.132 178.432 176.300 0.000 0.000 0.984 43 D CA 1.144 55.128 54.000 -0.027 0.000 0.826 43 D CB -0.055 40.723 40.800 -0.037 0.000 0.973 43 D HN 0.358 nan 8.370 nan 0.000 0.460 44 E N -0.014 120.191 120.200 0.008 0.000 2.118 44 E HA -0.138 4.213 4.350 0.002 0.000 0.195 44 E C 2.074 178.717 176.600 0.071 0.000 0.992 44 E CA 0.429 56.847 56.400 0.029 0.000 0.804 44 E CB 0.109 29.824 29.700 0.026 0.000 0.741 44 E HN 0.226 nan 8.360 nan 0.000 0.458 45 I N 0.834 121.456 120.570 0.088 0.000 2.286 45 I HA -0.167 4.004 4.170 0.002 0.000 0.245 45 I C 2.476 178.693 176.117 0.166 0.000 1.104 45 I CA 0.912 62.312 61.300 0.167 0.000 1.397 45 I CB -1.341 36.702 38.000 0.072 0.000 1.072 45 I HN 0.005 nan 8.210 nan 0.000 0.417 46 A N 0.432 123.296 122.820 0.073 0.000 2.024 46 A HA -0.215 4.106 4.320 0.002 0.000 0.220 46 A C 1.958 179.578 177.584 0.060 0.000 1.164 46 A CA 1.896 53.965 52.037 0.052 0.000 0.643 46 A CB -0.449 18.557 19.000 0.010 0.000 0.806 46 A HN 0.406 nan 8.150 nan 0.000 0.451 47 D N -0.822 119.611 120.400 0.054 0.000 2.202 47 D HA -0.049 4.592 4.640 0.002 0.000 0.214 47 D C 1.867 178.185 176.300 0.030 0.000 0.967 47 D CA 1.059 55.078 54.000 0.031 0.000 0.871 47 D CB -0.373 40.434 40.800 0.013 0.000 1.020 47 D HN 0.584 nan 8.370 nan 0.000 0.474 48 E N -0.308 119.919 120.200 0.045 0.000 2.153 48 E HA -0.155 4.196 4.350 0.002 0.000 0.194 48 E C 0.590 177.091 176.600 -0.165 0.000 0.988 48 E CA 0.824 57.190 56.400 -0.056 0.000 0.811 48 E CB 0.053 29.721 29.700 -0.054 0.000 0.746 48 E HN 0.354 nan 8.360 nan 0.000 0.466 49 Y N 1.018 121.313 120.300 -0.008 0.000 2.720 49 Y HA 0.106 4.656 4.550 0.001 0.000 0.277 49 Y C 0.100 175.993 175.900 -0.012 0.000 1.144 49 Y CA -0.618 57.476 58.100 -0.009 0.000 1.221 49 Y CB 0.143 38.599 38.460 -0.006 0.000 1.163 49 Y HN -0.006 nan 8.280 nan 0.000 0.537 50 Q N -0.508 119.341 119.800 0.083 0.000 2.364 50 Q HA 0.345 4.686 4.340 0.002 0.000 0.267 50 Q C 1.203 177.224 176.000 0.034 0.000 0.999 50 Q CA 0.518 56.351 55.803 0.049 0.000 0.886 50 Q CB 0.927 29.677 28.738 0.021 0.000 1.243 50 Q HN 0.521 nan 8.270 nan 0.000 0.415 51 G N 2.092 110.909 108.800 0.028 0.000 2.175 51 G HA2 -0.379 3.582 3.960 0.002 0.000 0.265 51 G HA3 -0.379 3.582 3.960 0.002 0.000 0.265 51 G C 0.648 175.565 174.900 0.028 0.000 0.979 51 G CA 0.856 45.967 45.100 0.018 0.000 0.663 51 G HN 0.714 nan 8.290 nan 0.000 0.533 52 K N -1.619 118.815 120.400 0.057 0.000 2.474 52 K HA 0.625 4.945 4.320 0.002 0.000 0.202 52 K C 0.292 176.936 176.600 0.072 0.000 1.248 52 K CA 0.300 56.633 56.287 0.076 0.000 0.946 52 K CB 0.436 33.014 32.500 0.130 0.000 1.102 52 K HN 0.432 nan 8.250 nan 0.000 0.541 53 L N 0.115 121.383 121.223 0.075 0.000 2.556 53 L HA 0.401 4.742 4.340 0.002 0.000 0.257 53 L C -1.820 175.065 176.870 0.025 0.000 0.955 53 L CA -0.233 54.629 54.840 0.037 0.000 0.850 53 L CB 2.396 44.464 42.059 0.014 0.000 1.398 53 L HN -0.098 nan 8.230 nan 0.000 0.412 54 T N 2.579 117.133 114.554 -0.001 0.000 2.823 54 T HA 0.667 5.018 4.350 0.002 0.000 0.279 54 T C -0.746 173.940 174.700 -0.024 0.000 0.998 54 T CA -0.480 61.611 62.100 -0.014 0.000 0.994 54 T CB 1.718 70.565 68.868 -0.034 0.000 0.960 54 T HN 0.360 nan 8.240 nan 0.000 0.448 55 V N 2.305 122.203 119.914 -0.026 0.000 2.481 55 V HA 0.799 4.919 4.120 0.002 0.000 0.286 55 V C 0.168 176.229 176.094 -0.055 0.000 1.042 55 V CA -0.672 61.605 62.300 -0.037 0.000 0.928 55 V CB 1.166 32.968 31.823 -0.035 0.000 0.986 55 V HN 1.123 nan 8.190 nan 0.000 0.462 56 A N 4.798 127.574 122.820 -0.073 0.000 2.414 56 A HA 0.812 5.133 4.320 0.002 0.000 0.306 56 A C -0.718 176.805 177.584 -0.101 0.000 1.054 56 A CA -0.853 51.129 52.037 -0.091 0.000 0.724 56 A CB 1.535 20.453 19.000 -0.136 0.000 1.267 56 A HN 0.753 nan 8.150 nan 0.000 0.418 57 K N 0.814 121.172 120.400 -0.069 0.000 2.244 57 K HA 0.589 4.910 4.320 0.002 0.000 0.260 57 K C -1.667 174.940 176.600 0.012 0.000 0.951 57 K CA -0.526 55.756 56.287 -0.009 0.000 0.826 57 K CB 2.079 34.591 32.500 0.019 0.000 1.108 57 K HN 0.510 nan 8.250 nan 0.000 0.433 58 L N 3.766 124.996 121.223 0.010 0.000 2.345 58 L HA 0.308 4.649 4.340 0.002 0.000 0.274 58 L C -0.785 176.060 176.870 -0.042 0.000 0.999 58 L CA -0.466 54.341 54.840 -0.055 0.000 0.849 58 L CB 1.066 43.020 42.059 -0.175 0.000 1.220 58 L HN 0.526 nan 8.230 nan 0.000 0.422 59 N N 4.726 123.286 118.700 -0.234 0.000 2.431 59 N HA 0.051 4.792 4.740 0.002 0.000 0.265 59 N C 1.044 176.349 175.510 -0.341 0.000 1.184 59 N CA 0.045 52.660 53.050 -0.725 0.000 0.943 59 N CB 0.883 38.917 38.487 -0.755 0.000 1.080 59 N HN 0.812 nan 8.380 nan 0.000 0.477 60 I N 0.257 120.663 120.570 -0.274 0.000 3.428 60 I HA 0.097 4.268 4.170 0.002 0.000 0.286 60 I C 0.502 176.597 176.117 -0.036 0.000 1.287 60 I CA 0.424 61.685 61.300 -0.065 0.000 1.396 60 I CB 0.163 38.184 38.000 0.036 0.000 1.062 60 I HN 0.159 nan 8.210 nan 0.000 0.471 61 D N 1.584 121.932 120.400 -0.086 0.000 2.162 61 D HA -0.103 4.538 4.640 0.002 0.000 0.205 61 D C 2.125 178.407 176.300 -0.030 0.000 0.964 61 D CA 1.253 55.250 54.000 -0.005 0.000 0.847 61 D CB -0.098 40.713 40.800 0.019 0.000 0.988 61 D HN 0.581 nan 8.370 nan 0.000 0.480 62 Q N 0.077 119.832 119.800 -0.075 0.000 2.331 62 Q HA 0.085 4.426 4.340 0.002 0.000 0.203 62 Q C -0.027 175.959 176.000 -0.024 0.000 0.944 62 Q CA 0.580 56.360 55.803 -0.039 0.000 0.892 62 Q CB 0.367 29.084 28.738 -0.034 0.000 0.983 62 Q HN 0.151 nan 8.270 nan 0.000 0.482 63 N N 0.825 119.503 118.700 -0.036 0.000 2.727 63 N HA 0.160 4.901 4.740 0.002 0.000 0.252 63 N C -2.514 172.993 175.510 -0.004 0.000 1.283 63 N CA -0.940 52.100 53.050 -0.017 0.000 0.782 63 N CB 1.610 40.083 38.487 -0.024 0.000 1.199 63 N HN 0.007 nan 8.380 nan 0.000 0.520 64 P HA 0.103 nan 4.420 nan 0.000 0.245 64 P C 1.421 178.718 177.300 -0.005 0.000 1.206 64 P CA 0.371 63.475 63.100 0.006 0.000 0.781 64 P CB 0.447 32.150 31.700 0.005 0.000 0.994 65 G N -0.160 108.632 108.800 -0.013 0.000 2.396 65 G HA2 -0.151 3.810 3.960 0.002 0.000 0.214 65 G HA3 -0.151 3.810 3.960 0.002 0.000 0.214 65 G C 1.361 176.229 174.900 -0.052 0.000 1.166 65 G CA 1.030 46.112 45.100 -0.030 0.000 0.793 65 G HN 0.152 nan 8.290 nan 0.000 0.533 66 T N 1.839 116.359 114.554 -0.057 0.000 2.732 66 T HA 0.076 4.427 4.350 0.002 0.000 0.261 66 T C 2.863 177.558 174.700 -0.008 0.000 1.040 66 T CA 1.463 63.501 62.100 -0.103 0.000 1.145 66 T CB -0.526 68.175 68.868 -0.279 0.000 0.866 66 T HN 0.330 nan 8.240 nan 0.000 0.427 67 A N 2.413 125.251 122.820 0.031 0.000 1.903 67 A HA -0.112 4.209 4.320 0.002 0.000 0.219 67 A C 0.185 177.676 177.584 -0.154 0.000 1.191 67 A CA 1.748 53.682 52.037 -0.172 0.000 0.638 67 A CB -1.787 17.096 19.000 -0.195 0.000 0.823 67 A HN 0.386 nan 8.150 nan 0.000 0.451 68 P HA -0.133 nan 4.420 nan 0.000 0.218 68 P C 1.450 178.663 177.300 -0.146 0.000 1.148 68 P CA 1.490 64.527 63.100 -0.105 0.000 0.822 68 P CB -0.134 31.517 31.700 -0.080 0.000 0.784 69 K N -1.899 118.373 120.400 -0.213 0.000 2.280 69 K HA -0.116 4.205 4.320 0.002 0.000 0.202 69 K C 1.390 177.612 176.600 -0.630 0.000 1.047 69 K CA 1.174 57.209 56.287 -0.421 0.000 0.942 69 K CB -1.362 30.802 32.500 -0.560 0.000 0.739 69 K HN 0.449 nan 8.250 nan 0.000 0.457 70 Y N -0.801 119.462 120.300 -0.062 0.000 2.555 70 Y HA 0.344 4.895 4.550 0.002 0.000 0.259 70 Y C 1.505 177.354 175.900 -0.085 0.000 1.179 70 Y CA -0.062 58.013 58.100 -0.042 0.000 1.230 70 Y CB 0.679 39.142 38.460 0.004 0.000 1.146 70 Y HN 0.276 nan 8.280 nan 0.000 0.526 71 G N 1.295 110.075 108.800 -0.033 0.000 2.160 71 G HA2 -0.306 3.655 3.960 0.002 0.000 0.251 71 G HA3 -0.306 3.655 3.960 0.002 0.000 0.251 71 G C -0.060 174.804 174.900 -0.060 0.000 1.008 71 G CA -0.065 45.010 45.100 -0.042 0.000 0.724 71 G HN 0.371 nan 8.290 nan 0.000 0.514 72 I N -0.207 120.298 120.570 -0.108 0.000 2.312 72 I HA 0.375 4.546 4.170 0.002 0.000 0.291 72 I C 1.345 177.390 176.117 -0.120 0.000 1.031 72 I CA -0.482 60.717 61.300 -0.168 0.000 1.293 72 I CB 1.211 38.973 38.000 -0.397 0.000 1.403 72 I HN 0.034 nan 8.210 nan 0.000 0.484 73 R N 3.830 124.286 120.500 -0.073 0.000 2.472 73 R HA 0.387 4.728 4.340 0.002 0.000 0.279 73 R C 0.184 176.483 176.300 -0.002 0.000 0.953 73 R CA -0.315 55.764 56.100 -0.035 0.000 1.088 73 R CB 1.108 31.392 30.300 -0.025 0.000 1.197 73 R HN 0.794 nan 8.270 nan 0.000 0.536 74 G N 0.477 109.276 108.800 -0.001 0.000 2.556 74 G HA2 0.415 4.376 3.960 0.002 0.000 0.294 74 G HA3 0.415 4.376 3.960 0.002 0.000 0.294 74 G C -1.381 173.541 174.900 0.037 0.000 1.516 74 G CA -0.845 44.283 45.100 0.046 0.000 0.824 74 G HN 0.109 nan 8.290 nan 0.000 0.535 75 I N -0.924 119.686 120.570 0.068 0.000 2.785 75 I HA 0.790 4.960 4.170 0.002 0.000 0.302 75 I C -2.242 173.892 176.117 0.030 0.000 1.069 75 I CA -2.728 58.596 61.300 0.040 0.000 1.045 75 I CB 2.471 40.471 38.000 0.000 0.000 1.236 75 I HN 0.311 nan 8.210 nan 0.000 0.429 76 P HA 0.226 nan 4.420 nan 0.000 0.276 76 P C -0.739 176.597 177.300 0.059 0.000 1.230 76 P CA 0.104 63.233 63.100 0.047 0.000 0.776 76 P CB 1.007 32.724 31.700 0.028 0.000 0.888 77 T N 3.467 118.097 114.554 0.127 0.000 2.824 77 T HA 0.507 4.858 4.350 0.002 0.000 0.282 77 T C -0.075 174.779 174.700 0.256 0.000 0.993 77 T CA -0.482 61.702 62.100 0.141 0.000 0.967 77 T CB 0.831 69.743 68.868 0.073 0.000 0.960 77 T HN 0.213 nan 8.240 nan 0.000 0.441 78 L N 3.491 124.792 121.223 0.128 0.000 2.322 78 L HA 0.700 5.041 4.340 0.002 0.000 0.281 78 L C -1.005 175.950 176.870 0.141 0.000 1.014 78 L CA -1.095 53.820 54.840 0.125 0.000 0.815 78 L CB 1.587 43.640 42.059 -0.009 0.000 1.247 78 L HN 0.345 nan 8.230 nan 0.000 0.421 79 L N 4.325 125.702 121.223 0.256 0.000 2.406 79 L HA 0.470 4.811 4.340 0.002 0.000 0.270 79 L C -0.875 176.102 176.870 0.179 0.000 0.982 79 L CA -0.401 54.562 54.840 0.205 0.000 0.843 79 L CB 1.622 43.876 42.059 0.326 0.000 1.225 79 L HN 0.441 nan 8.230 nan 0.000 0.412 80 L N 5.108 126.408 121.223 0.128 0.000 2.410 80 L HA 0.453 4.794 4.340 0.002 0.000 0.273 80 L C -1.094 175.701 176.870 -0.124 0.000 1.144 80 L CA 0.860 55.764 54.840 0.106 0.000 0.863 80 L CB 0.055 42.200 42.059 0.142 0.000 1.140 80 L HN 0.432 nan 8.230 nan 0.000 0.463 81 F N 4.294 124.244 119.950 0.000 0.000 2.492 81 F HA 0.602 5.130 4.527 0.001 0.000 0.327 81 F C 0.054 175.835 175.800 -0.032 0.000 1.079 81 F CA -0.656 57.330 58.000 -0.023 0.000 0.967 81 F CB 1.638 40.601 39.000 -0.062 0.000 1.169 81 F HN 0.302 nan 8.300 nan 0.000 0.472 82 K N 1.708 122.192 120.400 0.140 0.000 2.443 82 K HA 0.318 4.639 4.320 0.002 0.000 0.252 82 K C -0.761 175.889 176.600 0.084 0.000 0.933 82 K CA -0.966 55.368 56.287 0.078 0.000 0.792 82 K CB 1.453 33.969 32.500 0.025 0.000 1.185 82 K HN 0.521 nan 8.250 nan 0.000 0.425 83 N N 1.703 120.437 118.700 0.056 0.000 2.707 83 N HA -0.225 4.516 4.740 0.002 0.000 0.253 83 N C 0.505 176.058 175.510 0.072 0.000 0.998 83 N CA 1.598 54.675 53.050 0.045 0.000 0.751 83 N CB -1.142 37.365 38.487 0.035 0.000 0.920 83 N HN 1.113 nan 8.380 nan 0.000 0.539 84 G N -1.224 107.633 108.800 0.094 0.000 2.153 84 G HA2 -0.316 3.645 3.960 0.002 0.000 0.252 84 G HA3 -0.316 3.645 3.960 0.002 0.000 0.252 84 G C -0.225 174.844 174.900 0.282 0.000 0.994 84 G CA 0.729 45.901 45.100 0.119 0.000 0.698 84 G HN 0.594 nan 8.290 nan 0.000 0.521 85 E N -0.917 119.471 120.200 0.314 0.000 2.317 85 E HA 0.487 4.838 4.350 0.002 0.000 0.270 85 E C 0.037 176.694 176.600 0.094 0.000 0.885 85 E CA -1.110 55.444 56.400 0.257 0.000 0.760 85 E CB 2.637 32.417 29.700 0.134 0.000 1.227 85 E HN 0.066 nan 8.360 nan 0.000 0.434 86 V N 2.249 122.085 119.914 -0.130 0.000 2.557 86 V HA -0.032 4.089 4.120 0.002 0.000 0.301 86 V C 0.864 176.840 176.094 -0.197 0.000 1.026 86 V CA 1.060 63.082 62.300 -0.463 0.000 1.137 86 V CB 0.784 32.395 31.823 -0.352 0.000 0.917 86 V HN 0.926 nan 8.190 nan 0.000 0.484 87 A N 4.161 126.864 122.820 -0.194 0.000 2.085 87 A HA 0.745 5.066 4.320 0.002 0.000 0.208 87 A C 0.942 178.492 177.584 -0.056 0.000 1.191 87 A CA 0.826 52.811 52.037 -0.086 0.000 0.799 87 A CB 0.235 19.193 19.000 -0.070 0.000 0.877 87 A HN 1.137 nan 8.150 nan 0.000 0.473 88 A N -0.951 121.848 122.820 -0.034 0.000 2.566 88 A HA 0.617 4.938 4.320 0.002 0.000 0.292 88 A C 0.141 177.752 177.584 0.046 0.000 1.112 88 A CA 0.148 52.216 52.037 0.050 0.000 0.707 88 A CB 0.014 19.122 19.000 0.181 0.000 1.302 88 A HN 0.738 nan 8.150 nan 0.000 0.409 89 T N -0.114 114.475 114.554 0.059 0.000 2.900 89 T HA 0.365 4.716 4.350 0.002 0.000 0.307 89 T C 0.368 175.075 174.700 0.013 0.000 1.065 89 T CA 0.043 62.157 62.100 0.023 0.000 1.105 89 T CB -0.016 68.861 68.868 0.016 0.000 0.979 89 T HN 0.911 nan 8.240 nan 0.000 0.544 90 K N 1.324 121.711 120.400 -0.022 0.000 2.440 90 K HA 0.393 4.714 4.320 0.002 0.000 0.270 90 K C 0.043 176.581 176.600 -0.103 0.000 0.980 90 K CA -0.828 55.432 56.287 -0.045 0.000 0.953 90 K CB 0.232 32.710 32.500 -0.036 0.000 0.925 90 K HN 0.654 nan 8.250 nan 0.000 0.497 91 V N -2.061 117.756 119.914 -0.162 0.000 3.102 91 V HA 0.748 4.869 4.120 0.002 0.000 0.312 91 V C 0.224 176.237 176.094 -0.135 0.000 1.135 91 V CA -0.518 61.647 62.300 -0.225 0.000 1.022 91 V CB 1.466 32.979 31.823 -0.517 0.000 1.056 91 V HN 0.969 nan 8.190 nan 0.000 0.436 92 G N -0.243 108.488 108.800 -0.115 0.000 2.782 92 G HA2 0.626 4.587 3.960 0.002 0.000 0.201 92 G HA3 0.626 4.587 3.960 0.002 0.000 0.201 92 G C 0.161 175.022 174.900 -0.065 0.000 1.374 92 G CA -0.468 44.596 45.100 -0.061 0.000 1.039 92 G HN 1.690 nan 8.290 nan 0.000 0.576 93 A N 0.223 123.020 122.820 -0.037 0.000 2.797 93 A HA 0.491 4.812 4.320 0.002 0.000 0.296 93 A C 0.464 178.023 177.584 -0.041 0.000 1.580 93 A CA -0.182 51.835 52.037 -0.033 0.000 1.277 93 A CB -1.064 17.927 19.000 -0.015 0.000 1.101 93 A HN 0.409 nan 8.150 nan 0.000 0.562 94 L N 2.091 123.278 121.223 -0.061 0.000 2.439 94 L HA 0.196 4.537 4.340 0.002 0.000 0.269 94 L C 1.350 178.205 176.870 -0.025 0.000 1.179 94 L CA -0.365 54.444 54.840 -0.052 0.000 0.828 94 L CB 0.812 42.823 42.059 -0.080 0.000 1.106 94 L HN 0.802 nan 8.230 nan 0.000 0.467 95 S N 1.383 117.077 115.700 -0.010 0.000 2.617 95 S HA 0.058 4.529 4.470 0.002 0.000 0.259 95 S C 0.892 175.499 174.600 0.012 0.000 1.301 95 S CA -0.492 57.709 58.200 0.001 0.000 0.984 95 S CB 1.083 64.287 63.200 0.007 0.000 0.954 95 S HN 0.704 nan 8.310 nan 0.000 0.572 96 K N 0.617 121.028 120.400 0.019 0.000 2.057 96 K HA -0.066 4.255 4.320 0.002 0.000 0.207 96 K C 2.214 178.846 176.600 0.054 0.000 1.049 96 K CA 1.308 57.617 56.287 0.037 0.000 0.931 96 K CB -1.246 31.275 32.500 0.035 0.000 0.714 96 K HN 0.811 nan 8.250 nan 0.000 0.440 97 G N 0.935 109.761 108.800 0.044 0.000 2.491 97 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 97 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 97 G C 1.341 176.276 174.900 0.059 0.000 1.180 97 G CA 0.939 46.069 45.100 0.050 0.000 0.774 97 G HN 0.422 nan 8.290 nan 0.000 0.562 98 Q N -0.696 119.132 119.800 0.046 0.000 2.124 98 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 98 Q C 2.472 178.520 176.000 0.081 0.000 0.977 98 Q CA 0.900 56.733 55.803 0.050 0.000 0.850 98 Q CB -0.221 28.528 28.738 0.019 0.000 0.901 98 Q HN 0.404 nan 8.270 nan 0.000 0.429 99 L N 1.047 122.311 121.223 0.069 0.000 2.093 99 L HA -0.145 4.196 4.340 0.002 0.000 0.208 99 L C 1.681 178.623 176.870 0.121 0.000 1.085 99 L CA 1.761 56.660 54.840 0.098 0.000 0.755 99 L CB -0.144 41.941 42.059 0.044 0.000 0.904 99 L HN 0.001 nan 8.230 nan 0.000 0.435 100 K N -0.544 119.931 120.400 0.125 0.000 2.057 100 K HA -0.170 4.151 4.320 0.002 0.000 0.206 100 K C 1.924 178.608 176.600 0.140 0.000 1.050 100 K CA 1.640 58.035 56.287 0.179 0.000 0.935 100 K CB -0.177 32.447 32.500 0.207 0.000 0.715 100 K HN 0.437 nan 8.250 nan 0.000 0.439 101 E N 0.498 120.770 120.200 0.120 0.000 2.033 101 E HA -0.236 4.115 4.350 0.002 0.000 0.199 101 E C 1.853 178.518 176.600 0.109 0.000 1.011 101 E CA 1.619 58.081 56.400 0.102 0.000 0.815 101 E CB -0.295 29.463 29.700 0.096 0.000 0.755 101 E HN 0.248 nan 8.360 nan 0.000 0.451 102 F N 1.494 121.439 119.950 -0.009 0.000 2.043 102 F HA -0.289 4.239 4.527 0.001 0.000 0.297 102 F C 2.077 177.849 175.800 -0.046 0.000 1.118 102 F CA 1.593 59.576 58.000 -0.028 0.000 1.202 102 F CB -0.200 38.776 39.000 -0.039 0.000 0.965 102 F HN -0.071 nan 8.300 nan 0.000 0.482 103 L N 0.121 121.207 121.223 -0.228 0.000 2.017 103 L HA -0.238 4.103 4.340 0.002 0.000 0.208 103 L C 2.169 178.911 176.870 -0.214 0.000 1.073 103 L CA 1.484 56.083 54.840 -0.403 0.000 0.745 103 L CB -0.905 40.844 42.059 -0.516 0.000 0.894 103 L HN 0.131 nan 8.230 nan 0.000 0.432 104 D N 0.240 120.623 120.400 -0.028 0.000 2.182 104 D HA -0.180 4.461 4.640 0.002 0.000 0.201 104 D C 2.127 178.408 176.300 -0.032 0.000 0.986 104 D CA 1.519 55.544 54.000 0.041 0.000 0.847 104 D CB -0.018 40.833 40.800 0.084 0.000 0.942 104 D HN 0.358 nan 8.370 nan 0.000 0.467 105 A N -0.124 122.646 122.820 -0.083 0.000 2.067 105 A HA -0.028 4.293 4.320 0.002 0.000 0.217 105 A C 1.677 179.179 177.584 -0.137 0.000 1.156 105 A CA 0.931 52.916 52.037 -0.087 0.000 0.683 105 A CB -0.199 18.767 19.000 -0.057 0.000 0.808 105 A HN 0.207 nan 8.150 nan 0.000 0.455 106 N N -1.152 117.406 118.700 -0.237 0.000 2.257 106 N HA 0.244 4.985 4.740 0.002 0.000 0.200 106 N C 0.932 176.333 175.510 -0.182 0.000 1.163 106 N CA -0.016 52.882 53.050 -0.253 0.000 0.891 106 N CB 0.334 38.550 38.487 -0.452 0.000 1.067 106 N HN 0.302 nan 8.380 nan 0.000 0.497 107 L N 0.317 121.448 121.223 -0.153 0.000 2.599 107 L HA 0.340 4.681 4.340 0.002 0.000 0.230 107 L C 0.877 177.726 176.870 -0.036 0.000 1.141 107 L CA -0.240 54.556 54.840 -0.073 0.000 0.877 107 L CB -0.269 41.773 42.059 -0.030 0.000 1.009 107 L HN 0.114 nan 8.230 nan 0.000 0.447 108 A N 0.000 122.793 122.820 -0.045 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 108 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486