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 2pal_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFAGXLKDAD VAAALAACSA ADSFKHKEFF AKVGLASKSL DDVKKAFYVI DATA SEQUENCE DQDKSGFIEE DELKLFLQNF SPSARALTDA ETKAFLADGD KDGDGMIGVD DATA SEQUENCE EFAAMIKA 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 0.000 174.538 174.600 -0.103 0.000 1.055 1 S CA 0.000 58.111 58.200 -0.148 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 2 F N 3.259 123.204 119.950 -0.008 0.000 2.192 2 F HA 0.429 4.957 4.527 0.002 0.000 0.301 2 F C 1.643 177.459 175.800 0.027 0.000 1.079 2 F CA 0.964 58.957 58.000 -0.012 0.000 1.303 2 F CB -0.717 38.249 39.000 -0.057 0.000 1.024 2 F HN 0.409 nan 8.300 nan 0.000 0.494 3 A N 0.108 122.867 122.820 -0.101 0.000 2.631 3 A HA 0.629 4.950 4.320 0.002 0.000 0.294 3 A C 1.121 178.701 177.584 -0.006 0.000 1.156 3 A CA 0.057 52.133 52.037 0.065 0.000 0.963 3 A CB -1.058 18.036 19.000 0.157 0.000 1.202 3 A HN 1.001 nan 8.150 nan 0.000 0.523 7 K N 0.239 120.621 120.400 -0.029 0.000 2.110 7 K HA 0.215 4.536 4.320 0.002 0.000 0.263 7 K C 0.076 176.666 176.600 -0.016 0.000 0.975 7 K CA -0.737 55.537 56.287 -0.022 0.000 0.895 7 K CB 1.708 34.197 32.500 -0.017 0.000 1.060 7 K HN 0.529 nan 8.250 nan 0.000 0.448 8 D N 1.716 122.111 120.400 -0.009 0.000 2.190 8 D HA -0.184 4.457 4.640 0.002 0.000 0.200 8 D C 1.539 177.842 176.300 0.005 0.000 0.992 8 D CA 1.744 55.746 54.000 0.004 0.000 0.854 8 D CB 0.227 41.031 40.800 0.007 0.000 0.936 8 D HN 0.634 nan 8.370 nan 0.000 0.462 9 A N 0.083 122.901 122.820 -0.004 0.000 1.929 9 A HA -0.111 4.210 4.320 0.002 0.000 0.216 9 A C 1.839 179.411 177.584 -0.020 0.000 1.176 9 A CA 1.461 53.493 52.037 -0.008 0.000 0.628 9 A CB -0.255 18.739 19.000 -0.009 0.000 0.816 9 A HN 0.133 nan 8.150 nan 0.000 0.444 10 D N -0.220 120.161 120.400 -0.031 0.000 2.183 10 D HA -0.057 4.585 4.640 0.002 0.000 0.203 10 D C 2.079 178.330 176.300 -0.082 0.000 0.969 10 D CA 1.188 55.152 54.000 -0.060 0.000 0.842 10 D CB -0.289 40.471 40.800 -0.066 0.000 0.957 10 D HN 0.225 nan 8.370 nan 0.000 0.484 11 V N 1.718 121.607 119.914 -0.043 0.000 2.307 11 V HA -0.222 3.900 4.120 0.002 0.000 0.245 11 V C 2.615 178.717 176.094 0.012 0.000 1.045 11 V CA 1.770 64.063 62.300 -0.011 0.000 1.024 11 V CB -0.862 31.012 31.823 0.085 0.000 0.651 11 V HN 0.160 nan 8.190 nan 0.000 0.449 12 A N 0.242 123.074 122.820 0.020 0.000 1.883 12 A HA -0.201 4.120 4.320 0.002 0.000 0.217 12 A C 2.439 180.033 177.584 0.017 0.000 1.186 12 A CA 2.488 54.542 52.037 0.029 0.000 0.624 12 A CB -0.959 18.055 19.000 0.023 0.000 0.822 12 A HN 0.595 nan 8.150 nan 0.000 0.444 13 A N -0.442 122.372 122.820 -0.010 0.000 1.902 13 A HA 0.172 4.493 4.320 0.002 0.000 0.217 13 A C 2.482 180.051 177.584 -0.026 0.000 1.181 13 A CA 2.135 54.161 52.037 -0.019 0.000 0.623 13 A CB -0.942 18.037 19.000 -0.035 0.000 0.818 13 A HN 1.106 nan 8.150 nan 0.000 0.443 14 A N -0.569 122.207 122.820 -0.073 0.000 1.968 14 A HA 0.089 4.410 4.320 0.002 0.000 0.217 14 A C 2.087 179.734 177.584 0.106 0.000 1.169 14 A CA 1.247 53.219 52.037 -0.108 0.000 0.638 14 A CB -0.450 18.259 19.000 -0.487 0.000 0.812 14 A HN 0.455 nan 8.150 nan 0.000 0.446 15 L N -0.938 120.366 121.223 0.135 0.000 2.240 15 L HA -0.089 4.252 4.340 0.002 0.000 0.211 15 L C 3.006 179.959 176.870 0.138 0.000 1.106 15 L CA 0.628 55.592 54.840 0.207 0.000 0.793 15 L CB -0.482 41.676 42.059 0.165 0.000 0.927 15 L HN 0.445 nan 8.230 nan 0.000 0.446 16 A N 0.539 123.412 122.820 0.088 0.000 1.892 16 A HA -0.247 4.074 4.320 0.002 0.000 0.218 16 A C 2.458 180.081 177.584 0.064 0.000 1.188 16 A CA 2.004 54.078 52.037 0.061 0.000 0.631 16 A CB -0.627 18.394 19.000 0.035 0.000 0.822 16 A HN 0.401 nan 8.150 nan 0.000 0.447 17 A N -1.234 121.629 122.820 0.071 0.000 2.119 17 A HA 0.014 4.336 4.320 0.002 0.000 0.217 17 A C 1.932 179.570 177.584 0.090 0.000 1.153 17 A CA 1.523 53.598 52.037 0.063 0.000 0.692 17 A CB -0.935 18.088 19.000 0.038 0.000 0.799 17 A HN 1.323 nan 8.150 nan 0.000 0.458 18 C N -1.741 117.649 119.300 0.151 0.000 3.255 18 C HA 0.375 4.836 4.460 0.002 0.000 0.282 18 C C 2.380 177.458 174.990 0.147 0.000 1.441 18 C CA 0.254 59.387 59.018 0.191 0.000 1.785 18 C CB -0.946 27.016 27.740 0.370 0.000 2.583 18 C HN 0.552 nan 8.230 nan 0.000 0.615 19 S N 2.958 118.724 115.700 0.110 0.000 2.381 19 S HA -0.106 4.365 4.470 0.002 0.000 0.230 19 S C 1.161 175.800 174.600 0.064 0.000 1.052 19 S CA 1.494 59.742 58.200 0.080 0.000 1.068 19 S CB -0.963 62.275 63.200 0.063 0.000 0.918 19 S HN 1.390 nan 8.310 nan 0.000 0.448 20 A N 2.172 125.029 122.820 0.061 0.000 2.409 20 A HA 0.689 5.010 4.320 0.002 0.000 0.262 20 A C 0.592 178.208 177.584 0.053 0.000 1.113 20 A CA -0.171 51.895 52.037 0.050 0.000 0.790 20 A CB -0.227 18.798 19.000 0.042 0.000 1.046 20 A HN 0.988 nan 8.150 nan 0.000 0.496 21 A N 3.103 125.947 122.820 0.041 0.000 2.565 21 A HA 0.364 4.685 4.320 0.002 0.000 0.237 21 A C 0.658 178.270 177.584 0.047 0.000 1.053 21 A CA 0.793 52.855 52.037 0.041 0.000 0.755 21 A CB -0.224 18.794 19.000 0.030 0.000 0.980 21 A HN 1.103 nan 8.150 nan 0.000 0.506 22 D N 0.546 120.982 120.400 0.060 0.000 3.076 22 D HA -0.184 4.458 4.640 0.002 0.000 0.218 22 D C 0.960 177.297 176.300 0.061 0.000 1.156 22 D CA 1.618 55.655 54.000 0.061 0.000 0.921 22 D CB -1.491 39.333 40.800 0.040 0.000 1.113 22 D HN 0.970 nan 8.370 nan 0.000 0.418 23 S N -0.970 114.780 115.700 0.084 0.000 2.539 23 S HA 0.136 4.607 4.470 0.002 0.000 0.221 23 S C 0.430 175.071 174.600 0.068 0.000 0.987 23 S CA -0.625 57.609 58.200 0.058 0.000 0.929 23 S CB 0.162 63.395 63.200 0.054 0.000 0.832 23 S HN 0.265 nan 8.310 nan 0.000 0.492 24 F N 3.665 123.587 119.950 -0.048 0.000 2.529 24 F HA 0.413 4.940 4.527 -0.000 0.000 0.365 24 F C -0.015 175.704 175.800 -0.136 0.000 1.102 24 F CA 0.018 57.962 58.000 -0.093 0.000 1.271 24 F CB 0.508 39.436 39.000 -0.120 0.000 1.120 24 F HN -0.111 nan 8.300 nan 0.000 0.579 25 K N 7.239 127.043 120.400 -0.993 0.000 2.535 25 K HA 0.094 4.415 4.320 0.002 0.000 0.253 25 K C 0.760 176.523 176.600 -1.395 0.000 0.953 25 K CA -0.562 55.178 56.287 -0.911 0.000 0.863 25 K CB 0.954 33.142 32.500 -0.519 0.000 1.111 25 K HN 0.820 nan 8.250 nan 0.000 0.431 26 H N 2.194 120.347 119.070 -1.529 0.000 2.319 26 H HA -0.038 4.520 4.556 0.002 0.000 0.299 26 H C 0.671 175.392 175.328 -1.011 0.000 1.092 26 H CA 1.091 56.201 56.048 -1.563 0.000 1.302 26 H CB 0.242 28.920 29.762 -1.807 0.000 1.373 26 H HN 0.268 nan 8.280 nan 0.000 0.497 27 K N 0.734 120.535 120.400 -0.998 0.000 2.103 27 K HA -0.123 4.198 4.320 0.002 0.000 0.207 27 K C 2.138 178.597 176.600 -0.234 0.000 1.048 27 K CA 0.891 56.935 56.287 -0.404 0.000 0.930 27 K CB -0.109 32.177 32.500 -0.357 0.000 0.716 27 K HN 0.483 nan 8.250 nan 0.000 0.444 28 E N 0.073 120.075 120.200 -0.330 0.000 2.107 28 E HA -0.121 4.230 4.350 0.002 0.000 0.191 28 E C 1.922 178.429 176.600 -0.156 0.000 0.982 28 E CA 0.530 56.805 56.400 -0.209 0.000 0.809 28 E CB -0.070 29.486 29.700 -0.239 0.000 0.756 28 E HN 0.202 nan 8.360 nan 0.000 0.459 29 F N 0.250 119.970 119.950 -0.383 0.000 2.102 29 F HA -0.149 4.381 4.527 0.004 0.000 0.298 29 F C 2.063 177.831 175.800 -0.054 0.000 1.105 29 F CA 1.479 59.336 58.000 -0.238 0.000 1.239 29 F CB -0.426 38.378 39.000 -0.327 0.000 0.991 29 F HN -0.028 nan 8.300 nan 0.000 0.474 30 F N -0.164 119.849 119.950 0.105 0.000 2.269 30 F HA -0.196 4.331 4.527 0.001 0.000 0.301 30 F C 2.443 178.212 175.800 -0.053 0.000 1.082 30 F CA 0.362 58.411 58.000 0.081 0.000 1.360 30 F CB -0.476 38.577 39.000 0.088 0.000 1.041 30 F HN 0.128 nan 8.300 nan 0.000 0.512 31 A N -0.052 122.835 122.820 0.112 0.000 1.855 31 A HA -0.174 4.148 4.320 0.002 0.000 0.213 31 A C 2.023 179.575 177.584 -0.052 0.000 1.195 31 A CA 1.437 53.485 52.037 0.019 0.000 0.610 31 A CB -0.486 18.505 19.000 -0.014 0.000 0.837 31 A HN 0.128 nan 8.150 nan 0.000 0.444 32 K N -0.023 120.306 120.400 -0.119 0.000 2.057 32 K HA -0.041 4.280 4.320 0.002 0.000 0.207 32 K C 1.683 178.159 176.600 -0.206 0.000 1.049 32 K CA 1.699 57.892 56.287 -0.157 0.000 0.931 32 K CB -0.989 31.405 32.500 -0.177 0.000 0.714 32 K HN 0.161 nan 8.250 nan 0.000 0.440 33 V N -0.591 119.114 119.914 -0.348 0.000 3.078 33 V HA 0.017 4.138 4.120 0.002 0.000 0.265 33 V C 1.253 177.280 176.094 -0.111 0.000 1.122 33 V CA 1.850 63.951 62.300 -0.333 0.000 1.141 33 V CB -0.349 31.105 31.823 -0.615 0.000 0.735 33 V HN 0.674 nan 8.190 nan 0.000 0.498 34 G N -1.011 107.755 108.800 -0.057 0.000 2.259 34 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 34 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 34 G C 0.836 175.758 174.900 0.037 0.000 1.001 34 G CA 0.375 45.470 45.100 -0.008 0.000 0.627 34 G HN 0.403 nan 8.290 nan 0.000 0.501 35 L N 0.848 122.126 121.223 0.092 0.000 2.079 35 L HA 0.017 4.359 4.340 0.002 0.000 0.210 35 L C 3.275 180.157 176.870 0.021 0.000 1.081 35 L CA 2.009 56.913 54.840 0.106 0.000 0.752 35 L CB -0.452 41.726 42.059 0.198 0.000 0.896 35 L HN 0.499 nan 8.230 nan 0.000 0.433 36 A N -0.552 122.283 122.820 0.024 0.000 2.070 36 A HA -0.166 4.156 4.320 0.002 0.000 0.220 36 A C 2.088 179.665 177.584 -0.012 0.000 1.159 36 A CA 1.744 53.772 52.037 -0.015 0.000 0.656 36 A CB -0.400 18.610 19.000 0.018 0.000 0.800 36 A HN 0.539 nan 8.150 nan 0.000 0.453 37 S N -1.570 114.131 115.700 0.002 0.000 2.583 37 S HA 0.334 4.805 4.470 0.002 0.000 0.239 37 S C 0.403 175.008 174.600 0.008 0.000 0.966 37 S CA -0.589 57.611 58.200 0.001 0.000 0.973 37 S CB 0.262 63.461 63.200 -0.000 0.000 0.794 37 S HN 0.207 nan 8.310 nan 0.000 0.463 38 K N 2.492 122.901 120.400 0.016 0.000 2.267 38 K HA 0.530 4.851 4.320 0.002 0.000 0.236 38 K C 0.626 177.242 176.600 0.027 0.000 1.030 38 K CA -0.568 55.736 56.287 0.028 0.000 0.930 38 K CB 1.255 33.785 32.500 0.050 0.000 1.182 38 K HN 0.407 nan 8.250 nan 0.000 0.474 39 S N 0.148 115.870 115.700 0.036 0.000 2.608 39 S HA 0.109 4.581 4.470 0.002 0.000 0.261 39 S C 1.390 176.017 174.600 0.046 0.000 1.314 39 S CA -0.639 57.582 58.200 0.035 0.000 0.992 39 S CB 0.368 63.592 63.200 0.040 0.000 0.935 39 S HN 0.439 nan 8.310 nan 0.000 0.564 40 L N 0.735 121.981 121.223 0.039 0.000 2.083 40 L HA -0.113 4.228 4.340 0.002 0.000 0.209 40 L C 1.794 178.710 176.870 0.077 0.000 1.083 40 L CA 1.958 56.825 54.840 0.046 0.000 0.752 40 L CB -1.587 40.492 42.059 0.033 0.000 0.899 40 L HN 0.735 nan 8.230 nan 0.000 0.433 41 D N -0.021 120.425 120.400 0.075 0.000 2.123 41 D HA -0.192 4.449 4.640 0.002 0.000 0.196 41 D C 1.687 178.065 176.300 0.131 0.000 0.992 41 D CA 1.321 55.380 54.000 0.098 0.000 0.833 41 D CB -0.058 40.788 40.800 0.078 0.000 0.954 41 D HN 0.343 nan 8.370 nan 0.000 0.455 42 D N -0.211 120.261 120.400 0.120 0.000 2.224 42 D HA -0.055 4.587 4.640 0.002 0.000 0.205 42 D C 2.215 178.644 176.300 0.214 0.000 0.965 42 D CA 0.136 54.228 54.000 0.154 0.000 0.852 42 D CB -0.022 40.851 40.800 0.121 0.000 0.947 42 D HN 0.046 nan 8.370 nan 0.000 0.494 43 V N 0.724 120.752 119.914 0.191 0.000 2.427 43 V HA -0.210 3.911 4.120 0.002 0.000 0.248 43 V C 2.220 178.513 176.094 0.332 0.000 1.051 43 V CA 1.482 63.935 62.300 0.255 0.000 1.048 43 V CB -0.257 31.642 31.823 0.126 0.000 0.666 43 V HN 0.158 nan 8.190 nan 0.000 0.456 44 K N -0.126 120.408 120.400 0.223 0.000 2.062 44 K HA -0.099 4.222 4.320 0.002 0.000 0.205 44 K C 2.274 179.036 176.600 0.269 0.000 1.051 44 K CA 1.088 57.486 56.287 0.185 0.000 0.941 44 K CB -0.153 32.462 32.500 0.192 0.000 0.719 44 K HN 0.355 nan 8.250 nan 0.000 0.440 45 K N 0.509 121.087 120.400 0.297 0.000 2.097 45 K HA -0.122 4.199 4.320 0.002 0.000 0.206 45 K C 2.142 178.898 176.600 0.260 0.000 1.049 45 K CA 1.283 57.748 56.287 0.297 0.000 0.933 45 K CB -0.119 32.533 32.500 0.255 0.000 0.717 45 K HN 0.123 nan 8.250 nan 0.000 0.442 46 A N 1.017 124.048 122.820 0.351 0.000 1.902 46 A HA -0.187 4.134 4.320 0.002 0.000 0.217 46 A C 1.969 179.577 177.584 0.039 0.000 1.181 46 A CA 1.174 53.451 52.037 0.400 0.000 0.623 46 A CB -0.705 18.682 19.000 0.645 0.000 0.818 46 A HN 0.377 nan 8.150 nan 0.000 0.443 47 F N -0.417 119.421 119.950 -0.187 0.000 2.065 47 F HA -0.246 4.281 4.527 0.000 0.000 0.298 47 F C 2.013 177.499 175.800 -0.524 0.000 1.112 47 F CA 1.981 59.534 58.000 -0.745 0.000 1.212 47 F CB -0.430 38.049 39.000 -0.868 0.000 0.975 47 F HN 0.302 nan 8.300 nan 0.000 0.476 48 Y N -0.608 119.553 120.300 -0.232 0.000 2.509 48 Y HA -0.050 4.501 4.550 0.003 0.000 0.293 48 Y C 2.359 178.040 175.900 -0.366 0.000 1.133 48 Y CA 0.771 58.702 58.100 -0.282 0.000 1.283 48 Y CB -1.005 37.422 38.460 -0.054 0.000 1.001 48 Y HN -0.045 nan 8.280 nan 0.000 0.555 49 V N -0.085 119.654 119.914 -0.292 0.000 2.283 49 V HA -0.268 3.854 4.120 0.002 0.000 0.243 49 V C 2.180 177.966 176.094 -0.513 0.000 1.039 49 V CA 1.743 63.733 62.300 -0.516 0.000 1.016 49 V CB -0.551 30.602 31.823 -1.116 0.000 0.650 49 V HN 0.300 nan 8.190 nan 0.000 0.449 50 I N 0.594 120.852 120.570 -0.519 0.000 2.335 50 I HA -0.192 3.979 4.170 0.002 0.000 0.251 50 I C 1.218 177.106 176.117 -0.383 0.000 1.129 50 I CA 1.338 62.397 61.300 -0.401 0.000 1.402 50 I CB -0.314 37.532 38.000 -0.257 0.000 1.069 50 I HN 0.341 nan 8.210 nan 0.000 0.424 51 D N 1.068 121.165 120.400 -0.505 0.000 2.551 51 D HA 0.002 4.643 4.640 0.002 0.000 0.223 51 D C 1.280 177.436 176.300 -0.241 0.000 1.144 51 D CA 0.146 53.907 54.000 -0.398 0.000 1.025 51 D CB 0.377 40.849 40.800 -0.547 0.000 1.085 51 D HN 0.238 nan 8.370 nan 0.000 0.506 52 Q N 1.083 120.766 119.800 -0.196 0.000 2.135 52 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 52 Q C 0.978 176.914 176.000 -0.106 0.000 0.981 52 Q CA 1.581 57.294 55.803 -0.151 0.000 0.856 52 Q CB 0.064 28.723 28.738 -0.131 0.000 0.902 52 Q HN 0.590 nan 8.270 nan 0.000 0.425 53 D N -0.525 119.825 120.400 -0.083 0.000 2.336 53 D HA -0.075 4.567 4.640 0.002 0.000 0.229 53 D C -0.044 176.232 176.300 -0.040 0.000 1.061 53 D CA 0.165 54.134 54.000 -0.051 0.000 0.875 53 D CB 0.155 40.938 40.800 -0.028 0.000 0.904 53 D HN -0.123 nan 8.370 nan 0.000 0.525 54 K N -0.332 120.036 120.400 -0.054 0.000 3.130 54 K HA -0.202 4.119 4.320 0.002 0.000 0.282 54 K C 1.188 177.788 176.600 0.000 0.000 1.145 54 K CA 1.027 57.291 56.287 -0.037 0.000 0.831 54 K CB -2.890 29.579 32.500 -0.052 0.000 1.226 54 K HN 0.506 nan 8.250 nan 0.000 0.478 55 S N -1.358 114.360 115.700 0.031 0.000 2.515 55 S HA 0.144 4.615 4.470 0.002 0.000 0.231 55 S C 1.595 176.260 174.600 0.107 0.000 0.987 55 S CA 1.217 59.478 58.200 0.102 0.000 0.936 55 S CB 0.247 63.539 63.200 0.153 0.000 0.766 55 S HN 1.032 nan 8.310 nan 0.000 0.528 56 G N -0.049 108.774 108.800 0.039 0.000 2.199 56 G HA2 -0.216 3.746 3.960 0.002 0.000 0.254 56 G HA3 -0.216 3.746 3.960 0.002 0.000 0.254 56 G C -0.106 174.606 174.900 -0.313 0.000 0.982 56 G CA 0.276 45.337 45.100 -0.064 0.000 0.632 56 G HN 0.550 nan 8.290 nan 0.000 0.529 57 F N -0.110 119.950 119.950 0.183 0.000 2.563 57 F HA 0.683 5.214 4.527 0.007 0.000 0.316 57 F C 0.499 176.293 175.800 -0.009 0.000 1.076 57 F CA -1.283 56.827 58.000 0.184 0.000 0.921 57 F CB 1.545 40.605 39.000 0.100 0.000 1.209 57 F HN -0.088 nan 8.300 nan 0.000 0.462 58 I N 2.481 123.155 120.570 0.173 0.000 2.281 58 I HA 0.199 4.370 4.170 0.002 0.000 0.293 58 I C -0.240 175.899 176.117 0.036 0.000 1.085 58 I CA -0.310 60.961 61.300 -0.049 0.000 1.257 58 I CB 0.361 38.282 38.000 -0.133 0.000 1.430 58 I HN 0.572 nan 8.210 nan 0.000 0.489 59 E N 4.053 124.258 120.200 0.009 0.000 2.371 59 E HA -0.013 4.338 4.350 0.002 0.000 0.257 59 E C 1.225 177.801 176.600 -0.041 0.000 1.134 59 E CA -0.189 56.208 56.400 -0.005 0.000 0.919 59 E CB 0.624 30.319 29.700 -0.008 0.000 1.025 59 E HN 0.625 nan 8.360 nan 0.000 0.438 60 E N 1.719 121.895 120.200 -0.040 0.000 2.204 60 E HA -0.270 4.082 4.350 0.002 0.000 0.195 60 E C 0.938 177.509 176.600 -0.047 0.000 0.990 60 E CA 1.498 57.868 56.400 -0.050 0.000 0.821 60 E CB -0.073 29.603 29.700 -0.040 0.000 0.750 60 E HN 0.656 nan 8.360 nan 0.000 0.477 61 D N 1.054 121.432 120.400 -0.037 0.000 2.224 61 D HA -0.199 4.443 4.640 0.002 0.000 0.205 61 D C 1.526 177.804 176.300 -0.037 0.000 0.965 61 D CA 0.905 54.886 54.000 -0.032 0.000 0.852 61 D CB -0.155 40.629 40.800 -0.027 0.000 0.947 61 D HN 0.414 nan 8.370 nan 0.000 0.494 62 E N -0.197 119.974 120.200 -0.049 0.000 2.170 62 E HA -0.033 4.318 4.350 0.002 0.000 0.191 62 E C 2.147 178.719 176.600 -0.047 0.000 0.981 62 E CA 0.026 56.391 56.400 -0.059 0.000 0.830 62 E CB 0.054 29.701 29.700 -0.089 0.000 0.775 62 E HN 0.140 nan 8.360 nan 0.000 0.470 63 L N 1.625 122.799 121.223 -0.082 0.000 2.141 63 L HA -0.139 4.202 4.340 0.002 0.000 0.209 63 L C 2.097 178.938 176.870 -0.049 0.000 1.094 63 L CA 1.693 56.446 54.840 -0.145 0.000 0.763 63 L CB -0.089 41.793 42.059 -0.295 0.000 0.908 63 L HN -0.116 nan 8.230 nan 0.000 0.437 64 K N -0.636 119.746 120.400 -0.029 0.000 2.097 64 K HA -0.064 4.257 4.320 0.002 0.000 0.205 64 K C 1.463 178.072 176.600 0.015 0.000 1.050 64 K CA 1.143 57.426 56.287 -0.007 0.000 0.938 64 K CB -0.090 32.404 32.500 -0.012 0.000 0.718 64 K HN 0.366 nan 8.250 nan 0.000 0.442 65 L N 1.356 122.591 121.223 0.021 0.000 2.688 65 L HA 0.063 4.404 4.340 0.002 0.000 0.234 65 L C 1.284 178.200 176.870 0.076 0.000 1.192 65 L CA -0.410 54.446 54.840 0.026 0.000 0.984 65 L CB -0.416 41.640 42.059 -0.005 0.000 1.232 65 L HN 0.150 nan 8.230 nan 0.000 0.465 66 F N 1.465 121.393 119.950 -0.037 0.000 2.043 66 F HA -0.327 4.202 4.527 0.004 0.000 0.297 66 F C 2.021 177.944 175.800 0.206 0.000 1.118 66 F CA 1.978 60.016 58.000 0.063 0.000 1.202 66 F CB -0.028 39.007 39.000 0.059 0.000 0.965 66 F HN 0.037 nan 8.300 nan 0.000 0.482 67 L N 0.054 121.304 121.223 0.044 0.000 2.131 67 L HA -0.253 4.088 4.340 0.002 0.000 0.210 67 L C 2.471 179.437 176.870 0.160 0.000 1.092 67 L CA 1.392 56.241 54.840 0.015 0.000 0.759 67 L CB -0.999 41.031 42.059 -0.049 0.000 0.903 67 L HN 0.311 nan 8.230 nan 0.000 0.435 68 Q N 0.211 120.056 119.800 0.075 0.000 2.297 68 Q HA -0.219 4.122 4.340 0.002 0.000 0.208 68 Q C 1.680 177.695 176.000 0.026 0.000 0.981 68 Q CA 1.659 57.491 55.803 0.049 0.000 0.876 68 Q CB -0.394 28.352 28.738 0.013 0.000 0.921 68 Q HN 0.653 nan 8.270 nan 0.000 0.446 69 N N -0.424 118.257 118.700 -0.031 0.000 2.331 69 N HA -0.068 4.674 4.740 0.002 0.000 0.180 69 N C 1.007 176.447 175.510 -0.116 0.000 1.019 69 N CA 0.800 53.726 53.050 -0.207 0.000 0.881 69 N CB 0.036 38.213 38.487 -0.516 0.000 0.972 69 N HN 0.146 nan 8.380 nan 0.000 0.435 70 F N -0.299 119.721 119.950 0.117 0.000 2.317 70 F HA 0.256 4.784 4.527 0.001 0.000 0.293 70 F C 0.581 176.448 175.800 0.111 0.000 1.085 70 F CA 0.329 58.425 58.000 0.160 0.000 1.390 70 F CB 0.321 39.417 39.000 0.161 0.000 1.077 70 F HN -0.272 nan 8.300 nan 0.000 0.517 71 S N -0.995 114.855 115.700 0.250 0.000 2.626 71 S HA 0.247 4.718 4.470 0.002 0.000 0.275 71 S C -2.077 172.582 174.600 0.099 0.000 1.175 71 S CA -0.869 57.422 58.200 0.151 0.000 0.982 71 S CB 1.677 64.966 63.200 0.148 0.000 1.093 71 S HN -0.277 nan 8.310 nan 0.000 0.472 72 P HA -0.139 nan 4.420 nan 0.000 0.217 72 P C 1.072 178.394 177.300 0.037 0.000 1.148 72 P CA 1.172 64.296 63.100 0.039 0.000 0.834 72 P CB 0.135 31.852 31.700 0.030 0.000 0.783 73 S N -2.737 112.990 115.700 0.046 0.000 2.597 73 S HA 0.430 4.901 4.470 0.002 0.000 0.224 73 S C 0.843 175.471 174.600 0.046 0.000 0.955 73 S CA -0.406 57.818 58.200 0.039 0.000 0.933 73 S CB -0.561 62.662 63.200 0.038 0.000 0.788 73 S HN 0.057 nan 8.310 nan 0.000 0.488 74 A N 2.528 125.382 122.820 0.057 0.000 2.332 74 A HA 0.576 4.898 4.320 0.002 0.000 0.258 74 A C 0.664 178.269 177.584 0.034 0.000 1.087 74 A CA -0.941 51.131 52.037 0.059 0.000 0.802 74 A CB 0.254 19.308 19.000 0.090 0.000 1.042 74 A HN 0.736 nan 8.150 nan 0.000 0.489 75 R N 0.767 121.282 120.500 0.024 0.000 2.577 75 R HA 0.646 4.987 4.340 0.002 0.000 0.269 75 R C 0.157 176.453 176.300 -0.007 0.000 1.084 75 R CA -0.038 56.068 56.100 0.010 0.000 1.163 75 R CB 0.540 30.847 30.300 0.011 0.000 1.100 75 R HN 0.685 nan 8.270 nan 0.000 0.547 76 A N 2.314 125.131 122.820 -0.005 0.000 2.332 76 A HA 0.357 4.679 4.320 0.002 0.000 0.258 76 A C 0.153 177.720 177.584 -0.029 0.000 1.087 76 A CA -0.845 51.184 52.037 -0.013 0.000 0.802 76 A CB 0.251 19.248 19.000 -0.006 0.000 1.042 76 A HN 0.619 nan 8.150 nan 0.000 0.489 77 L N 0.747 121.941 121.223 -0.047 0.000 2.472 77 L HA 0.314 4.655 4.340 0.002 0.000 0.260 77 L C 1.422 178.290 176.870 -0.003 0.000 1.209 77 L CA -0.319 54.488 54.840 -0.055 0.000 0.817 77 L CB 0.502 42.517 42.059 -0.072 0.000 1.106 77 L HN 0.927 nan 8.230 nan 0.000 0.479 78 T N -3.517 111.050 114.554 0.021 0.000 2.816 78 T HA 0.103 4.454 4.350 0.002 0.000 0.282 78 T C 0.578 175.298 174.700 0.035 0.000 0.993 78 T CA -0.671 61.446 62.100 0.028 0.000 0.994 78 T CB 1.043 69.933 68.868 0.037 0.000 1.025 78 T HN 0.518 nan 8.240 nan 0.000 0.529 79 D N 0.546 120.963 120.400 0.028 0.000 2.178 79 D HA 0.036 4.677 4.640 0.002 0.000 0.202 79 D C 2.280 178.606 176.300 0.042 0.000 0.974 79 D CA 1.532 55.549 54.000 0.028 0.000 0.841 79 D CB -0.576 40.236 40.800 0.020 0.000 0.953 79 D HN 0.720 nan 8.370 nan 0.000 0.478 80 A N 0.523 123.370 122.820 0.044 0.000 1.898 80 A HA -0.189 4.133 4.320 0.002 0.000 0.216 80 A C 2.060 179.691 177.584 0.079 0.000 1.181 80 A CA 1.443 53.511 52.037 0.052 0.000 0.620 80 A CB -0.498 18.527 19.000 0.041 0.000 0.819 80 A HN 0.186 nan 8.150 nan 0.000 0.442 81 E N -0.851 119.408 120.200 0.099 0.000 2.077 81 E HA -0.123 4.229 4.350 0.002 0.000 0.193 81 E C 2.125 178.844 176.600 0.197 0.000 0.989 81 E CA 1.640 58.139 56.400 0.165 0.000 0.800 81 E CB -0.233 29.575 29.700 0.180 0.000 0.746 81 E HN 0.622 nan 8.360 nan 0.000 0.452 82 T N 1.291 115.924 114.554 0.131 0.000 2.674 82 T HA -0.166 4.185 4.350 0.002 0.000 0.265 82 T C 1.790 176.560 174.700 0.117 0.000 1.039 82 T CA 1.135 63.307 62.100 0.120 0.000 1.150 82 T CB -0.132 68.762 68.868 0.043 0.000 0.864 82 T HN -0.037 nan 8.240 nan 0.000 0.427 83 K N 1.955 122.405 120.400 0.083 0.000 2.074 83 K HA -0.031 4.291 4.320 0.002 0.000 0.209 83 K C 2.393 179.049 176.600 0.094 0.000 1.048 83 K CA 1.894 58.221 56.287 0.068 0.000 0.926 83 K CB -0.944 31.586 32.500 0.051 0.000 0.713 83 K HN 0.322 nan 8.250 nan 0.000 0.444 84 A N 0.593 123.484 122.820 0.119 0.000 1.902 84 A HA -0.160 4.161 4.320 0.002 0.000 0.217 84 A C 2.203 179.891 177.584 0.172 0.000 1.181 84 A CA 1.377 53.493 52.037 0.131 0.000 0.623 84 A CB -0.777 18.297 19.000 0.122 0.000 0.818 84 A HN 0.375 nan 8.150 nan 0.000 0.443 85 F N 0.164 120.100 119.950 -0.022 0.000 2.051 85 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 85 F C 1.987 177.685 175.800 -0.171 0.000 1.122 85 F CA 1.533 59.393 58.000 -0.233 0.000 1.201 85 F CB -0.960 37.946 39.000 -0.157 0.000 0.978 85 F HN 0.204 nan 8.300 nan 0.000 0.472 86 L N 0.636 121.931 121.223 0.121 0.000 2.079 86 L HA -0.094 4.247 4.340 0.002 0.000 0.210 86 L C 2.426 179.333 176.870 0.062 0.000 1.081 86 L CA 1.983 56.842 54.840 0.031 0.000 0.752 86 L CB -1.307 40.752 42.059 0.001 0.000 0.896 86 L HN 0.166 nan 8.230 nan 0.000 0.433 87 A N -0.773 122.093 122.820 0.077 0.000 1.865 87 A HA -0.296 4.025 4.320 0.002 0.000 0.217 87 A C 2.134 179.767 177.584 0.082 0.000 1.191 87 A CA 2.058 54.138 52.037 0.071 0.000 0.623 87 A CB -1.003 18.040 19.000 0.072 0.000 0.826 87 A HN 0.551 nan 8.150 nan 0.000 0.444 88 D N -0.961 119.501 120.400 0.105 0.000 2.084 88 D HA -0.024 4.618 4.640 0.002 0.000 0.196 88 D C 2.053 178.425 176.300 0.120 0.000 0.985 88 D CA 1.814 55.892 54.000 0.130 0.000 0.826 88 D CB -0.584 40.347 40.800 0.218 0.000 0.978 88 D HN 0.285 nan 8.370 nan 0.000 0.456 89 G N -0.782 108.091 108.800 0.122 0.000 2.394 89 G HA2 -0.150 3.812 3.960 0.002 0.000 0.215 89 G HA3 -0.150 3.812 3.960 0.002 0.000 0.215 89 G C 0.480 175.447 174.900 0.112 0.000 1.165 89 G CA 0.376 45.561 45.100 0.141 0.000 0.784 89 G HN 0.263 nan 8.290 nan 0.000 0.535 90 D N 0.300 120.752 120.400 0.086 0.000 2.435 90 D HA 0.222 4.863 4.640 0.002 0.000 0.230 90 D C 1.168 177.503 176.300 0.059 0.000 1.215 90 D CA -0.273 53.770 54.000 0.072 0.000 0.947 90 D CB 0.567 41.396 40.800 0.049 0.000 1.048 90 D HN -0.083 nan 8.370 nan 0.000 0.512 91 K N 1.947 122.383 120.400 0.060 0.000 2.426 91 K HA 0.018 4.339 4.320 0.002 0.000 0.193 91 K C 0.530 177.154 176.600 0.039 0.000 1.028 91 K CA 0.285 56.601 56.287 0.048 0.000 1.047 91 K CB 0.280 32.809 32.500 0.047 0.000 0.821 91 K HN 0.487 nan 8.250 nan 0.000 0.513 92 D N -0.901 119.524 120.400 0.041 0.000 2.369 92 D HA 0.091 4.732 4.640 0.002 0.000 0.211 92 D C 1.035 177.345 176.300 0.017 0.000 1.077 92 D CA 0.291 54.309 54.000 0.031 0.000 0.842 92 D CB 0.007 40.831 40.800 0.040 0.000 0.947 92 D HN 0.091 nan 8.370 nan 0.000 0.509 93 G N 2.003 110.812 108.800 0.016 0.000 2.187 93 G HA2 -0.353 3.609 3.960 0.002 0.000 0.261 93 G HA3 -0.353 3.609 3.960 0.002 0.000 0.261 93 G C 0.616 175.508 174.900 -0.012 0.000 1.000 93 G CA 0.712 45.815 45.100 0.005 0.000 0.718 93 G HN 0.562 nan 8.290 nan 0.000 0.519 94 D N -0.437 119.948 120.400 -0.025 0.000 2.349 94 D HA 0.320 4.961 4.640 0.002 0.000 0.224 94 D C 1.825 178.081 176.300 -0.074 0.000 1.029 94 D CA 0.623 54.583 54.000 -0.067 0.000 0.879 94 D CB -0.694 40.035 40.800 -0.119 0.000 0.906 94 D HN 1.543 nan 8.370 nan 0.000 0.528 95 G N -0.202 108.574 108.800 -0.040 0.000 2.148 95 G HA2 -0.287 3.674 3.960 0.002 0.000 0.254 95 G HA3 -0.287 3.674 3.960 0.002 0.000 0.254 95 G C 0.073 174.951 174.900 -0.037 0.000 0.981 95 G CA 0.591 45.670 45.100 -0.035 0.000 0.670 95 G HN 0.413 nan 8.290 nan 0.000 0.528 96 M N -0.677 118.905 119.600 -0.030 0.000 2.593 96 M HA 0.644 5.125 4.480 0.002 0.000 0.290 96 M C -0.531 175.841 176.300 0.121 0.000 1.244 96 M CA -0.844 54.466 55.300 0.016 0.000 0.857 96 M CB 2.507 35.063 32.600 -0.073 0.000 1.738 96 M HN -0.005 nan 8.290 nan 0.000 0.461 97 I N 1.102 121.799 120.570 0.212 0.000 2.362 97 I HA 0.524 4.695 4.170 0.002 0.000 0.289 97 I C 0.422 176.791 176.117 0.421 0.000 0.994 97 I CA -0.468 60.993 61.300 0.269 0.000 1.158 97 I CB 1.651 39.811 38.000 0.267 0.000 1.315 97 I HN 0.763 nan 8.210 nan 0.000 0.451 98 G N 3.558 112.539 108.800 0.301 0.000 2.488 98 G HA2 0.353 4.314 3.960 0.002 0.000 0.318 98 G HA3 0.353 4.314 3.960 0.002 0.000 0.318 98 G C 0.807 175.440 174.900 -0.446 0.000 1.188 98 G CA -0.489 44.650 45.100 0.065 0.000 0.944 98 G HN 0.436 nan 8.290 nan 0.000 0.495 99 V N 0.052 119.376 119.914 -0.984 0.000 2.324 99 V HA -0.178 3.944 4.120 0.002 0.000 0.250 99 V C 2.236 178.027 176.094 -0.503 0.000 1.060 99 V CA 2.862 64.382 62.300 -1.299 0.000 1.042 99 V CB -0.371 30.806 31.823 -1.076 0.000 0.650 99 V HN 0.712 nan 8.190 nan 0.000 0.450 100 D N -0.767 119.467 120.400 -0.276 0.000 2.123 100 D HA -0.125 4.517 4.640 0.002 0.000 0.200 100 D C 2.149 178.419 176.300 -0.051 0.000 0.976 100 D CA 1.416 55.348 54.000 -0.114 0.000 0.831 100 D CB -0.164 40.595 40.800 -0.069 0.000 0.974 100 D HN 0.642 nan 8.370 nan 0.000 0.469 101 E N 0.273 120.462 120.200 -0.020 0.000 2.077 101 E HA -0.155 4.196 4.350 0.002 0.000 0.193 101 E C 2.057 178.715 176.600 0.097 0.000 0.989 101 E CA 0.397 56.828 56.400 0.052 0.000 0.800 101 E CB -0.311 29.450 29.700 0.102 0.000 0.746 101 E HN 0.251 nan 8.360 nan 0.000 0.452 102 F N 2.031 121.943 119.950 -0.062 0.000 2.043 102 F HA -0.282 4.245 4.527 0.000 0.000 0.297 102 F C 2.464 178.247 175.800 -0.027 0.000 1.121 102 F CA 1.857 59.867 58.000 0.018 0.000 1.199 102 F CB -0.289 38.749 39.000 0.063 0.000 0.968 102 F HN -0.033 nan 8.300 nan 0.000 0.478 103 A N 0.269 123.113 122.820 0.040 0.000 1.948 103 A HA -0.187 4.134 4.320 0.002 0.000 0.220 103 A C 2.313 179.827 177.584 -0.117 0.000 1.177 103 A CA 2.040 54.031 52.037 -0.077 0.000 0.636 103 A CB -1.602 17.383 19.000 -0.026 0.000 0.815 103 A HN 0.584 nan 8.150 nan 0.000 0.449 104 A N -1.151 121.631 122.820 -0.062 0.000 1.929 104 A HA -0.023 4.298 4.320 0.002 0.000 0.216 104 A C 2.232 179.791 177.584 -0.041 0.000 1.176 104 A CA 1.624 53.638 52.037 -0.039 0.000 0.628 104 A CB -0.447 18.552 19.000 -0.003 0.000 0.816 104 A HN 0.570 nan 8.150 nan 0.000 0.444 105 M N -1.147 118.428 119.600 -0.042 0.000 2.229 105 M HA -0.036 4.445 4.480 0.002 0.000 0.264 105 M C 1.628 177.900 176.300 -0.046 0.000 1.063 105 M CA 1.419 56.730 55.300 0.018 0.000 1.114 105 M CB -0.141 32.512 32.600 0.088 0.000 1.387 105 M HN 0.369 nan 8.290 nan 0.000 0.420 106 I N 0.288 120.697 120.570 -0.269 0.000 2.761 106 I HA -0.145 4.027 4.170 0.002 0.000 0.261 106 I C 0.451 176.471 176.117 -0.162 0.000 1.198 106 I CA 0.925 61.991 61.300 -0.389 0.000 1.482 106 I CB 0.024 37.644 38.000 -0.633 0.000 1.100 106 I HN 0.021 nan 8.210 nan 0.000 0.445 107 K N 1.897 122.232 120.400 -0.108 0.000 2.083 107 K HA 0.493 4.814 4.320 0.002 0.000 0.246 107 K C -0.254 176.331 176.600 -0.024 0.000 1.160 107 K CA -0.083 56.171 56.287 -0.056 0.000 1.060 107 K CB 0.138 32.613 32.500 -0.041 0.000 1.417 107 K HN 0.196 nan 8.250 nan 0.000 0.329 108 A N 0.000 122.812 122.820 -0.013 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.038 52.037 0.001 0.000 0.836 108 A CB 0.000 19.011 19.000 0.019 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486