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 1b8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE DQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE EWTALVKA 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 0.000 177.780 177.584 0.327 0.000 1.274 1 A CA 0.000 52.208 52.037 0.285 0.000 0.836 1 A CB 0.000 19.114 19.000 0.191 0.000 0.831 2 F N 2.457 122.426 119.950 0.032 0.000 2.613 2 F HA 0.362 4.890 4.527 0.002 0.000 0.341 2 F C 1.628 177.451 175.800 0.038 0.000 1.288 2 F CA 0.189 58.196 58.000 0.012 0.000 1.103 2 F CB -0.322 38.703 39.000 0.042 0.000 1.423 2 F HN 0.779 nan 8.300 nan 0.000 0.651 3 A N 2.624 125.537 122.820 0.156 0.000 1.902 3 A HA -0.027 4.294 4.320 0.002 0.000 0.217 3 A C 2.296 179.936 177.584 0.093 0.000 1.181 3 A CA 1.586 53.685 52.037 0.104 0.000 0.623 3 A CB -0.827 18.207 19.000 0.058 0.000 0.818 3 A HN 0.703 nan 8.150 nan 0.000 0.443 4 G N -1.721 107.127 108.800 0.079 0.000 3.371 4 G HA2 0.380 4.341 3.960 0.002 0.000 0.248 4 G HA3 0.380 4.341 3.960 0.002 0.000 0.248 4 G C 0.595 175.555 174.900 0.100 0.000 1.161 4 G CA 0.820 45.961 45.100 0.067 0.000 0.796 4 G HN 0.323 nan 8.290 nan 0.000 0.539 5 V N -1.037 118.977 119.914 0.166 0.000 3.161 5 V HA 0.391 4.512 4.120 0.002 0.000 0.228 5 V C 0.365 176.578 176.094 0.199 0.000 1.415 5 V CA 0.238 62.666 62.300 0.213 0.000 1.285 5 V CB 0.042 32.077 31.823 0.353 0.000 1.100 5 V HN 0.106 nan 8.190 nan 0.000 0.478 6 L N 0.865 122.217 121.223 0.216 0.000 2.370 6 L HA 0.572 4.913 4.340 0.002 0.000 0.266 6 L C -0.701 176.233 176.870 0.108 0.000 1.002 6 L CA -0.632 54.290 54.840 0.136 0.000 0.818 6 L CB 1.875 43.993 42.059 0.098 0.000 1.325 6 L HN 0.109 nan 8.230 nan 0.000 0.418 7 N N 1.235 119.974 118.700 0.064 0.000 2.468 7 N HA -0.007 4.734 4.740 0.002 0.000 0.265 7 N C 0.054 175.594 175.510 0.050 0.000 1.199 7 N CA 0.098 53.178 53.050 0.049 0.000 0.928 7 N CB 1.404 39.907 38.487 0.026 0.000 1.059 7 N HN 0.627 nan 8.380 nan 0.000 0.467 8 D N 1.878 122.314 120.400 0.060 0.000 2.182 8 D HA -0.141 4.500 4.640 0.002 0.000 0.201 8 D C 1.644 177.968 176.300 0.040 0.000 0.986 8 D CA 1.283 55.322 54.000 0.064 0.000 0.847 8 D CB 0.152 40.990 40.800 0.064 0.000 0.942 8 D HN 0.657 nan 8.370 nan 0.000 0.467 9 A N 0.611 123.445 122.820 0.023 0.000 1.969 9 A HA -0.155 4.166 4.320 0.002 0.000 0.218 9 A C 1.590 179.167 177.584 -0.013 0.000 1.169 9 A CA 1.351 53.393 52.037 0.008 0.000 0.635 9 A CB -0.156 18.848 19.000 0.005 0.000 0.810 9 A HN 0.051 nan 8.150 nan 0.000 0.445 10 D N -0.029 120.356 120.400 -0.025 0.000 2.194 10 D HA -0.018 4.623 4.640 0.002 0.000 0.204 10 D C 1.852 178.084 176.300 -0.113 0.000 0.964 10 D CA 0.724 54.683 54.000 -0.069 0.000 0.846 10 D CB -0.256 40.500 40.800 -0.073 0.000 0.962 10 D HN 0.516 nan 8.370 nan 0.000 0.490 11 I N 1.346 121.877 120.570 -0.066 0.000 2.202 11 I HA -0.227 3.945 4.170 0.002 0.000 0.242 11 I C 2.505 178.607 176.117 -0.024 0.000 1.091 11 I CA 0.940 62.204 61.300 -0.061 0.000 1.368 11 I CB -0.274 37.775 38.000 0.082 0.000 1.058 11 I HN -0.082 nan 8.210 nan 0.000 0.410 12 A N 0.869 123.694 122.820 0.009 0.000 1.908 12 A HA -0.185 4.136 4.320 0.002 0.000 0.218 12 A C 2.513 180.100 177.584 0.004 0.000 1.181 12 A CA 2.027 54.077 52.037 0.023 0.000 0.627 12 A CB -0.768 18.246 19.000 0.024 0.000 0.818 12 A HN 0.454 nan 8.150 nan 0.000 0.445 13 A N -0.541 122.262 122.820 -0.027 0.000 1.968 13 A HA 0.293 4.615 4.320 0.002 0.000 0.217 13 A C 2.427 179.977 177.584 -0.056 0.000 1.169 13 A CA 1.707 53.721 52.037 -0.038 0.000 0.638 13 A CB -0.771 18.199 19.000 -0.051 0.000 0.812 13 A HN 0.972 nan 8.150 nan 0.000 0.446 14 A N -0.661 122.087 122.820 -0.121 0.000 1.929 14 A HA 0.106 4.427 4.320 0.002 0.000 0.216 14 A C 1.937 179.574 177.584 0.088 0.000 1.176 14 A CA 1.328 53.261 52.037 -0.173 0.000 0.628 14 A CB -0.365 18.239 19.000 -0.660 0.000 0.816 14 A HN 0.355 nan 8.150 nan 0.000 0.444 15 L N 0.276 121.572 121.223 0.121 0.000 2.072 15 L HA -0.122 4.220 4.340 0.002 0.000 0.205 15 L C 2.551 179.490 176.870 0.115 0.000 1.079 15 L CA 2.026 56.976 54.840 0.185 0.000 0.752 15 L CB -1.253 40.895 42.059 0.148 0.000 0.906 15 L HN 0.626 nan 8.230 nan 0.000 0.436 16 E N 0.600 120.841 120.200 0.067 0.000 2.097 16 E HA -0.250 4.101 4.350 0.002 0.000 0.196 16 E C 1.970 178.597 176.600 0.046 0.000 1.000 16 E CA 1.719 58.147 56.400 0.046 0.000 0.804 16 E CB 0.126 29.841 29.700 0.024 0.000 0.740 16 E HN 0.362 nan 8.360 nan 0.000 0.454 17 A N 0.617 123.464 122.820 0.045 0.000 2.015 17 A HA -0.137 4.184 4.320 0.002 0.000 0.219 17 A C 2.247 179.864 177.584 0.055 0.000 1.163 17 A CA 1.292 53.350 52.037 0.034 0.000 0.646 17 A CB -0.648 18.357 19.000 0.008 0.000 0.806 17 A HN 0.547 nan 8.150 nan 0.000 0.448 18 C N -2.293 117.071 119.300 0.107 0.000 2.557 18 C HA 0.588 5.049 4.460 0.002 0.000 0.281 18 C C 1.444 176.498 174.990 0.105 0.000 1.490 18 C CA -0.617 58.477 59.018 0.126 0.000 1.771 18 C CB -1.280 26.609 27.740 0.248 0.000 2.887 18 C HN 0.531 nan 8.230 nan 0.000 0.527 19 K N 1.760 122.204 120.400 0.073 0.000 2.103 19 K HA 0.170 4.491 4.320 0.002 0.000 0.204 19 K C 1.210 177.837 176.600 0.045 0.000 1.052 19 K CA 1.184 57.505 56.287 0.057 0.000 0.945 19 K CB -0.017 32.510 32.500 0.045 0.000 0.722 19 K HN 0.683 nan 8.250 nan 0.000 0.443 20 A N 1.010 123.854 122.820 0.040 0.000 2.425 20 A HA 0.472 4.794 4.320 0.002 0.000 0.249 20 A C -0.217 177.388 177.584 0.036 0.000 1.084 20 A CA -0.044 52.012 52.037 0.031 0.000 0.781 20 A CB 0.375 19.389 19.000 0.023 0.000 1.019 20 A HN 0.406 nan 8.150 nan 0.000 0.490 21 A N 2.681 125.519 122.820 0.030 0.000 2.565 21 A HA 0.369 4.691 4.320 0.002 0.000 0.237 21 A C 0.657 178.262 177.584 0.035 0.000 1.053 21 A CA 0.801 52.857 52.037 0.031 0.000 0.755 21 A CB -0.264 18.750 19.000 0.023 0.000 0.980 21 A HN 1.103 nan 8.150 nan 0.000 0.506 22 D N 0.665 121.093 120.400 0.046 0.000 3.090 22 D HA -0.186 4.455 4.640 0.002 0.000 0.215 22 D C 0.932 177.259 176.300 0.045 0.000 1.140 22 D CA 1.487 55.516 54.000 0.048 0.000 0.937 22 D CB -1.514 39.305 40.800 0.031 0.000 1.108 22 D HN 0.952 nan 8.370 nan 0.000 0.420 23 S N -0.814 114.921 115.700 0.058 0.000 2.540 23 S HA 0.124 4.595 4.470 0.002 0.000 0.218 23 S C 0.384 175.008 174.600 0.039 0.000 0.977 23 S CA -0.595 57.625 58.200 0.034 0.000 0.918 23 S CB 0.107 63.325 63.200 0.030 0.000 0.806 23 S HN 0.240 nan 8.310 nan 0.000 0.496 24 F N 4.064 123.970 119.950 -0.073 0.000 2.543 24 F HA 0.442 4.969 4.527 0.001 0.000 0.375 24 F C 0.171 175.861 175.800 -0.184 0.000 1.075 24 F CA -0.460 57.464 58.000 -0.127 0.000 1.225 24 F CB 0.380 39.288 39.000 -0.154 0.000 1.099 24 F HN 0.175 nan 8.300 nan 0.000 0.561 25 N N 5.354 123.412 118.700 -1.069 0.000 2.461 25 N HA 0.061 4.802 4.740 0.002 0.000 0.284 25 N C 0.867 175.505 175.510 -1.454 0.000 1.049 25 N CA -0.434 52.019 53.050 -0.994 0.000 0.889 25 N CB 0.739 38.895 38.487 -0.552 0.000 1.365 25 N HN 0.894 nan 8.380 nan 0.000 0.499 26 H N 2.579 120.758 119.070 -1.485 0.000 2.389 26 H HA -0.018 4.539 4.556 0.002 0.000 0.299 26 H C 0.671 175.465 175.328 -0.889 0.000 1.081 26 H CA 0.911 56.094 56.048 -1.441 0.000 1.345 26 H CB 0.403 29.292 29.762 -1.455 0.000 1.393 26 H HN 0.300 nan 8.280 nan 0.000 0.520 27 K N 1.349 121.230 120.400 -0.865 0.000 2.148 27 K HA 0.084 4.405 4.320 0.002 0.000 0.204 27 K C 2.475 178.940 176.600 -0.226 0.000 1.050 27 K CA 1.332 57.432 56.287 -0.312 0.000 0.942 27 K CB -0.460 31.850 32.500 -0.316 0.000 0.724 27 K HN 0.393 nan 8.250 nan 0.000 0.446 28 A N -0.498 122.118 122.820 -0.340 0.000 1.898 28 A HA -0.100 4.222 4.320 0.002 0.000 0.216 28 A C 2.134 179.608 177.584 -0.183 0.000 1.181 28 A CA 1.156 53.054 52.037 -0.232 0.000 0.620 28 A CB -0.721 18.128 19.000 -0.250 0.000 0.819 28 A HN 0.366 nan 8.150 nan 0.000 0.442 29 F N -0.303 119.402 119.950 -0.409 0.000 2.084 29 F HA -0.109 4.420 4.527 0.004 0.000 0.296 29 F C 1.907 177.646 175.800 -0.102 0.000 1.111 29 F CA 1.605 59.434 58.000 -0.285 0.000 1.224 29 F CB -0.319 38.483 39.000 -0.331 0.000 0.991 29 F HN 0.216 nan 8.300 nan 0.000 0.471 30 F N 0.702 120.711 119.950 0.098 0.000 2.161 30 F HA -0.165 4.363 4.527 0.002 0.000 0.300 30 F C 2.578 178.328 175.800 -0.083 0.000 1.089 30 F CA 0.923 58.950 58.000 0.045 0.000 1.282 30 F CB -1.779 37.268 39.000 0.078 0.000 1.010 30 F HN 0.081 nan 8.300 nan 0.000 0.485 31 A N -0.408 122.461 122.820 0.081 0.000 1.873 31 A HA -0.197 4.124 4.320 0.002 0.000 0.215 31 A C 2.222 179.762 177.584 -0.074 0.000 1.186 31 A CA 1.867 53.901 52.037 -0.005 0.000 0.616 31 A CB -0.598 18.383 19.000 -0.032 0.000 0.823 31 A HN 0.216 nan 8.150 nan 0.000 0.442 32 K N -0.442 119.868 120.400 -0.149 0.000 2.103 32 K HA 0.021 4.342 4.320 0.002 0.000 0.204 32 K C 1.607 178.058 176.600 -0.248 0.000 1.052 32 K CA 1.460 57.631 56.287 -0.194 0.000 0.945 32 K CB -0.658 31.703 32.500 -0.231 0.000 0.722 32 K HN 0.132 nan 8.250 nan 0.000 0.443 33 V N -0.330 119.352 119.914 -0.387 0.000 2.970 33 V HA 0.053 4.174 4.120 0.002 0.000 0.260 33 V C 0.976 176.982 176.094 -0.146 0.000 1.100 33 V CA 1.478 63.549 62.300 -0.382 0.000 1.122 33 V CB -0.405 30.993 31.823 -0.709 0.000 0.721 33 V HN 0.685 nan 8.190 nan 0.000 0.483 34 G N -0.718 108.032 108.800 -0.083 0.000 2.132 34 G HA2 -0.254 3.707 3.960 0.002 0.000 0.234 34 G HA3 -0.254 3.707 3.960 0.002 0.000 0.234 34 G C 0.652 175.564 174.900 0.020 0.000 0.989 34 G CA 0.487 45.574 45.100 -0.022 0.000 0.676 34 G HN 0.460 nan 8.290 nan 0.000 0.522 35 L N 0.674 121.927 121.223 0.049 0.000 2.179 35 L HA 0.003 4.344 4.340 0.002 0.000 0.208 35 L C 3.187 180.055 176.870 -0.003 0.000 1.096 35 L CA 2.110 56.986 54.840 0.060 0.000 0.779 35 L CB -0.459 41.661 42.059 0.103 0.000 0.922 35 L HN 0.532 nan 8.230 nan 0.000 0.443 36 T N -4.250 110.301 114.554 -0.006 0.000 2.849 36 T HA -0.151 4.201 4.350 0.002 0.000 0.270 36 T C 1.884 176.572 174.700 -0.019 0.000 1.066 36 T CA 1.477 63.559 62.100 -0.030 0.000 1.130 36 T CB -0.353 68.514 68.868 -0.001 0.000 0.864 36 T HN 0.222 nan 8.240 nan 0.000 0.481 37 S N 1.106 116.804 115.700 -0.002 0.000 2.406 37 S HA 0.051 4.522 4.470 0.002 0.000 0.228 37 S C 1.032 175.638 174.600 0.010 0.000 1.020 37 S CA 0.403 58.605 58.200 0.004 0.000 0.965 37 S CB -0.167 63.039 63.200 0.009 0.000 0.798 37 S HN 0.468 nan 8.310 nan 0.000 0.488 38 K N 3.048 123.460 120.400 0.020 0.000 2.494 38 K HA 0.088 4.409 4.320 0.002 0.000 0.273 38 K C 0.698 177.314 176.600 0.028 0.000 0.970 38 K CA 0.184 56.493 56.287 0.037 0.000 0.963 38 K CB 0.032 32.573 32.500 0.069 0.000 0.913 38 K HN 0.429 nan 8.250 nan 0.000 0.502 39 S N -0.231 115.492 115.700 0.040 0.000 2.669 39 S HA 0.359 4.830 4.470 0.002 0.000 0.270 39 S C 1.307 175.934 174.600 0.045 0.000 1.225 39 S CA -0.263 57.957 58.200 0.033 0.000 0.991 39 S CB 1.328 64.547 63.200 0.033 0.000 0.987 39 S HN 0.545 nan 8.310 nan 0.000 0.552 40 A N 0.284 123.125 122.820 0.035 0.000 2.032 40 A HA -0.143 4.178 4.320 0.002 0.000 0.221 40 A C 1.690 179.312 177.584 0.064 0.000 1.165 40 A CA 2.098 54.160 52.037 0.042 0.000 0.645 40 A CB -1.249 17.765 19.000 0.023 0.000 0.807 40 A HN 0.957 nan 8.150 nan 0.000 0.453 41 D N -0.448 119.988 120.400 0.059 0.000 2.091 41 D HA -0.085 4.557 4.640 0.002 0.000 0.199 41 D C 1.374 177.733 176.300 0.097 0.000 0.980 41 D CA 1.502 55.541 54.000 0.064 0.000 0.831 41 D CB -0.129 40.700 40.800 0.048 0.000 0.987 41 D HN 0.496 nan 8.370 nan 0.000 0.460 42 D N -0.835 119.629 120.400 0.106 0.000 2.144 42 D HA -0.119 4.523 4.640 0.002 0.000 0.199 42 D C 2.083 178.517 176.300 0.223 0.000 0.984 42 D CA 0.640 54.728 54.000 0.147 0.000 0.834 42 D CB 0.118 40.998 40.800 0.134 0.000 0.955 42 D HN 0.073 nan 8.370 nan 0.000 0.465 43 V N 0.665 120.710 119.914 0.219 0.000 2.490 43 V HA -0.216 3.905 4.120 0.002 0.000 0.250 43 V C 2.091 178.478 176.094 0.488 0.000 1.061 43 V CA 1.498 64.007 62.300 0.347 0.000 1.064 43 V CB -0.315 31.617 31.823 0.182 0.000 0.670 43 V HN 0.196 nan 8.190 nan 0.000 0.461 44 K N -0.125 120.444 120.400 0.281 0.000 2.155 44 K HA -0.093 4.228 4.320 0.002 0.000 0.203 44 K C 2.221 178.944 176.600 0.205 0.000 1.052 44 K CA 0.921 57.339 56.287 0.218 0.000 0.948 44 K CB -0.105 32.456 32.500 0.101 0.000 0.728 44 K HN 0.444 nan 8.250 nan 0.000 0.448 45 K N 0.627 121.133 120.400 0.177 0.000 2.057 45 K HA -0.089 4.232 4.320 0.002 0.000 0.206 45 K C 2.236 178.904 176.600 0.113 0.000 1.050 45 K CA 1.219 57.572 56.287 0.111 0.000 0.935 45 K CB -0.143 32.417 32.500 0.099 0.000 0.715 45 K HN 0.076 nan 8.250 nan 0.000 0.439 46 A N 1.451 124.446 122.820 0.292 0.000 1.883 46 A HA -0.206 4.115 4.320 0.002 0.000 0.217 46 A C 2.028 179.662 177.584 0.082 0.000 1.186 46 A CA 1.362 53.668 52.037 0.448 0.000 0.624 46 A CB -0.820 18.673 19.000 0.821 0.000 0.822 46 A HN 0.355 nan 8.150 nan 0.000 0.444 47 F N 1.125 120.922 119.950 -0.254 0.000 2.091 47 F HA -0.203 4.325 4.527 0.001 0.000 0.299 47 F C 2.520 178.072 175.800 -0.412 0.000 1.103 47 F CA 1.546 59.091 58.000 -0.758 0.000 1.228 47 F CB -0.519 38.090 39.000 -0.652 0.000 0.984 47 F HN 0.248 nan 8.300 nan 0.000 0.477 48 A N 0.368 123.066 122.820 -0.204 0.000 1.972 48 A HA -0.142 4.179 4.320 0.002 0.000 0.219 48 A C 2.303 179.697 177.584 -0.317 0.000 1.169 48 A CA 1.881 53.772 52.037 -0.244 0.000 0.635 48 A CB -1.174 17.777 19.000 -0.083 0.000 0.810 48 A HN 0.540 nan 8.150 nan 0.000 0.446 49 I N -0.614 119.768 120.570 -0.313 0.000 2.252 49 I HA -0.218 3.954 4.170 0.002 0.000 0.245 49 I C 2.168 178.085 176.117 -0.333 0.000 1.102 49 I CA 1.235 62.318 61.300 -0.361 0.000 1.385 49 I CB -0.250 37.409 38.000 -0.569 0.000 1.064 49 I HN 0.273 nan 8.210 nan 0.000 0.414 50 I N 0.304 120.662 120.570 -0.354 0.000 2.394 50 I HA -0.211 3.961 4.170 0.002 0.000 0.251 50 I C 0.972 176.872 176.117 -0.362 0.000 1.136 50 I CA 0.800 61.919 61.300 -0.302 0.000 1.425 50 I CB -0.265 37.584 38.000 -0.252 0.000 1.079 50 I HN 0.152 nan 8.210 nan 0.000 0.425 51 D N 1.312 121.384 120.400 -0.548 0.000 2.545 51 D HA -0.017 4.624 4.640 0.002 0.000 0.227 51 D C 1.332 177.460 176.300 -0.287 0.000 1.150 51 D CA 0.237 53.944 54.000 -0.487 0.000 1.046 51 D CB 0.317 40.684 40.800 -0.721 0.000 1.098 51 D HN 0.264 nan 8.370 nan 0.000 0.502 52 Q N 0.906 120.582 119.800 -0.207 0.000 2.112 52 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 52 Q C 0.932 176.862 176.000 -0.116 0.000 0.987 52 Q CA 1.653 57.366 55.803 -0.150 0.000 0.858 52 Q CB 0.078 28.749 28.738 -0.112 0.000 0.905 52 Q HN 0.558 nan 8.270 nan 0.000 0.420 53 D N -0.686 119.656 120.400 -0.097 0.000 2.328 53 D HA -0.042 4.600 4.640 0.002 0.000 0.221 53 D C -0.191 176.072 176.300 -0.061 0.000 1.072 53 D CA 0.073 54.033 54.000 -0.066 0.000 0.850 53 D CB 0.174 40.950 40.800 -0.041 0.000 0.922 53 D HN -0.111 nan 8.370 nan 0.000 0.516 54 K N 0.147 120.493 120.400 -0.090 0.000 3.035 54 K HA -0.171 4.150 4.320 0.002 0.000 0.262 54 K C 0.939 177.517 176.600 -0.038 0.000 1.024 54 K CA 0.937 57.176 56.287 -0.079 0.000 0.748 54 K CB -2.779 29.681 32.500 -0.067 0.000 1.247 54 K HN 0.499 nan 8.250 nan 0.000 0.482 55 S N -1.677 114.015 115.700 -0.013 0.000 2.528 55 S HA 0.224 4.695 4.470 0.002 0.000 0.219 55 S C 1.486 176.119 174.600 0.055 0.000 0.985 55 S CA 0.920 59.155 58.200 0.058 0.000 0.914 55 S CB 0.624 63.896 63.200 0.120 0.000 0.776 55 S HN 0.945 nan 8.310 nan 0.000 0.526 56 G N -0.026 108.750 108.800 -0.039 0.000 2.194 56 G HA2 -0.176 3.785 3.960 0.002 0.000 0.236 56 G HA3 -0.176 3.785 3.960 0.002 0.000 0.236 56 G C -0.133 174.550 174.900 -0.361 0.000 0.987 56 G CA 0.049 45.032 45.100 -0.195 0.000 0.635 56 G HN 0.502 nan 8.290 nan 0.000 0.520 57 F N -0.267 119.765 119.950 0.137 0.000 2.603 57 F HA 0.723 5.253 4.527 0.005 0.000 0.317 57 F C 0.365 176.146 175.800 -0.032 0.000 1.066 57 F CA -1.227 56.870 58.000 0.162 0.000 0.941 57 F CB 1.556 40.608 39.000 0.087 0.000 1.291 57 F HN -0.083 nan 8.300 nan 0.000 0.472 58 I N 2.154 122.835 120.570 0.185 0.000 2.287 58 I HA 0.232 4.403 4.170 0.002 0.000 0.290 58 I C -0.417 175.726 176.117 0.043 0.000 1.069 58 I CA -0.352 60.931 61.300 -0.027 0.000 1.237 58 I CB 0.623 38.561 38.000 -0.103 0.000 1.418 58 I HN 0.559 nan 8.210 nan 0.000 0.481 59 E N 3.806 124.017 120.200 0.018 0.000 2.369 59 E HA 0.050 4.401 4.350 0.002 0.000 0.255 59 E C 1.031 177.615 176.600 -0.027 0.000 1.172 59 E CA -0.252 56.147 56.400 -0.001 0.000 0.932 59 E CB 0.719 30.415 29.700 -0.006 0.000 1.040 59 E HN 0.480 nan 8.360 nan 0.000 0.454 60 E N 1.069 121.252 120.200 -0.029 0.000 2.097 60 E HA -0.286 4.066 4.350 0.002 0.000 0.196 60 E C 1.255 177.841 176.600 -0.024 0.000 1.000 60 E CA 1.634 58.016 56.400 -0.031 0.000 0.804 60 E CB 0.061 29.748 29.700 -0.022 0.000 0.740 60 E HN 0.643 nan 8.360 nan 0.000 0.454 61 D N 0.033 120.421 120.400 -0.020 0.000 2.219 61 D HA -0.202 4.440 4.640 0.002 0.000 0.205 61 D C 1.335 177.627 176.300 -0.014 0.000 0.970 61 D CA 1.081 55.072 54.000 -0.015 0.000 0.851 61 D CB -0.300 40.492 40.800 -0.015 0.000 0.943 61 D HN 0.360 nan 8.370 nan 0.000 0.488 62 E N -0.004 120.183 120.200 -0.022 0.000 2.170 62 E HA 0.091 4.443 4.350 0.002 0.000 0.191 62 E C 2.321 178.927 176.600 0.011 0.000 0.981 62 E CA -0.112 56.275 56.400 -0.021 0.000 0.830 62 E CB 0.169 29.835 29.700 -0.057 0.000 0.775 62 E HN 0.221 nan 8.360 nan 0.000 0.470 63 L N 1.136 122.348 121.223 -0.019 0.000 2.141 63 L HA -0.150 4.191 4.340 0.002 0.000 0.209 63 L C 2.467 179.355 176.870 0.030 0.000 1.094 63 L CA 1.181 55.995 54.840 -0.042 0.000 0.763 63 L CB -0.163 41.790 42.059 -0.177 0.000 0.908 63 L HN 0.070 nan 8.230 nan 0.000 0.437 64 K N 0.320 120.730 120.400 0.017 0.000 2.211 64 K HA -0.118 4.204 4.320 0.002 0.000 0.203 64 K C 1.561 178.185 176.600 0.040 0.000 1.050 64 K CA 0.880 57.180 56.287 0.022 0.000 0.945 64 K CB 0.120 32.626 32.500 0.010 0.000 0.732 64 K HN 0.314 nan 8.250 nan 0.000 0.451 65 L N 0.905 122.162 121.223 0.057 0.000 2.653 65 L HA 0.105 4.447 4.340 0.002 0.000 0.231 65 L C 1.266 178.202 176.870 0.110 0.000 1.153 65 L CA -0.466 54.408 54.840 0.057 0.000 0.933 65 L CB -0.202 41.871 42.059 0.023 0.000 1.175 65 L HN 0.123 nan 8.230 nan 0.000 0.473 66 F N 1.267 121.215 119.950 -0.003 0.000 2.063 66 F HA -0.331 4.197 4.527 0.003 0.000 0.298 66 F C 1.963 177.883 175.800 0.200 0.000 1.105 66 F CA 1.897 59.951 58.000 0.090 0.000 1.215 66 F CB 0.039 39.091 39.000 0.086 0.000 0.972 66 F HN 0.021 nan 8.300 nan 0.000 0.483 67 L N 0.473 121.713 121.223 0.029 0.000 2.131 67 L HA -0.210 4.131 4.340 0.002 0.000 0.210 67 L C 2.384 179.341 176.870 0.144 0.000 1.092 67 L CA 1.606 56.445 54.840 -0.002 0.000 0.759 67 L CB -1.517 40.509 42.059 -0.055 0.000 0.903 67 L HN 0.348 nan 8.230 nan 0.000 0.435 68 Q N -0.899 118.946 119.800 0.075 0.000 2.364 68 Q HA -0.136 4.206 4.340 0.002 0.000 0.207 68 Q C 1.674 177.698 176.000 0.041 0.000 0.970 68 Q CA 0.733 56.572 55.803 0.061 0.000 0.888 68 Q CB -0.136 28.619 28.738 0.028 0.000 0.951 68 Q HN 0.596 nan 8.270 nan 0.000 0.469 69 N N -0.245 118.452 118.700 -0.005 0.000 2.331 69 N HA -0.079 4.662 4.740 0.002 0.000 0.180 69 N C 1.061 176.510 175.510 -0.102 0.000 1.019 69 N CA 1.047 54.018 53.050 -0.131 0.000 0.881 69 N CB 0.061 38.383 38.487 -0.274 0.000 0.972 69 N HN 0.255 nan 8.380 nan 0.000 0.435 70 F N 0.363 120.391 119.950 0.131 0.000 2.374 70 F HA 0.255 4.783 4.527 0.001 0.000 0.291 70 F C 0.998 176.877 175.800 0.131 0.000 1.084 70 F CA 0.376 58.486 58.000 0.183 0.000 1.413 70 F CB 0.377 39.446 39.000 0.113 0.000 1.099 70 F HN -0.250 nan 8.300 nan 0.000 0.534 71 K N -0.192 120.368 120.400 0.267 0.000 2.652 71 K HA 0.526 4.848 4.320 0.002 0.000 0.249 71 K C 0.430 177.093 176.600 0.106 0.000 0.986 71 K CA -0.226 56.159 56.287 0.163 0.000 0.867 71 K CB 1.625 34.220 32.500 0.157 0.000 1.201 71 K HN -0.039 nan 8.250 nan 0.000 0.450 72 A N 2.807 125.668 122.820 0.069 0.000 1.958 72 A HA -0.221 4.100 4.320 0.002 0.000 0.221 72 A C 1.214 178.820 177.584 0.037 0.000 1.178 72 A CA 2.329 54.391 52.037 0.041 0.000 0.642 72 A CB -0.419 18.596 19.000 0.024 0.000 0.816 72 A HN 0.885 nan 8.150 nan 0.000 0.453 73 D N -0.469 119.957 120.400 0.043 0.000 2.339 73 D HA 0.395 5.036 4.640 0.002 0.000 0.217 73 D C 0.681 177.005 176.300 0.041 0.000 1.050 73 D CA 0.406 54.428 54.000 0.036 0.000 0.856 73 D CB -0.729 40.090 40.800 0.033 0.000 0.922 73 D HN 0.439 nan 8.370 nan 0.000 0.518 74 A N 1.264 124.117 122.820 0.054 0.000 2.507 74 A HA 0.291 4.612 4.320 0.002 0.000 0.235 74 A C 0.856 178.461 177.584 0.035 0.000 1.070 74 A CA -0.458 51.611 52.037 0.054 0.000 0.768 74 A CB 0.094 19.139 19.000 0.075 0.000 1.011 74 A HN 0.432 nan 8.150 nan 0.000 0.502 75 R N 0.981 121.497 120.500 0.027 0.000 2.707 75 R HA 0.559 4.900 4.340 0.002 0.000 0.270 75 R C 0.175 176.478 176.300 0.004 0.000 1.083 75 R CA 0.042 56.151 56.100 0.016 0.000 1.182 75 R CB 0.435 30.744 30.300 0.016 0.000 1.084 75 R HN 0.743 nan 8.270 nan 0.000 0.528 76 A N 2.743 125.564 122.820 0.003 0.000 2.322 76 A HA 0.363 4.684 4.320 0.002 0.000 0.269 76 A C 0.164 177.737 177.584 -0.018 0.000 1.094 76 A CA -0.881 51.155 52.037 -0.003 0.000 0.807 76 A CB 0.362 19.365 19.000 0.004 0.000 1.047 76 A HN 0.644 nan 8.150 nan 0.000 0.487 77 L N 1.097 122.299 121.223 -0.035 0.000 2.436 77 L HA 0.310 4.651 4.340 0.002 0.000 0.265 77 L C 1.394 178.261 176.870 -0.006 0.000 1.168 77 L CA -0.477 54.333 54.840 -0.050 0.000 0.815 77 L CB 0.862 42.865 42.059 -0.093 0.000 1.109 77 L HN 0.953 nan 8.230 nan 0.000 0.462 78 T N -3.111 111.450 114.554 0.011 0.000 2.813 78 T HA 0.042 4.393 4.350 0.002 0.000 0.297 78 T C 0.682 175.399 174.700 0.029 0.000 1.036 78 T CA -0.728 61.385 62.100 0.021 0.000 1.044 78 T CB 0.825 69.710 68.868 0.028 0.000 0.993 78 T HN 0.502 nan 8.240 nan 0.000 0.535 79 D N 1.265 121.681 120.400 0.026 0.000 2.218 79 D HA 0.020 4.661 4.640 0.002 0.000 0.204 79 D C 2.231 178.555 176.300 0.041 0.000 0.976 79 D CA 1.414 55.431 54.000 0.029 0.000 0.853 79 D CB -0.786 40.026 40.800 0.021 0.000 0.939 79 D HN 0.814 nan 8.370 nan 0.000 0.481 80 G N 0.667 109.492 108.800 0.042 0.000 2.394 80 G HA2 -0.215 3.747 3.960 0.002 0.000 0.215 80 G HA3 -0.215 3.747 3.960 0.002 0.000 0.215 80 G C 1.537 176.482 174.900 0.075 0.000 1.165 80 G CA 0.240 45.370 45.100 0.050 0.000 0.784 80 G HN 0.261 nan 8.290 nan 0.000 0.535 81 E N -0.062 120.188 120.200 0.084 0.000 2.106 81 E HA -0.071 4.280 4.350 0.002 0.000 0.192 81 E C 2.724 179.430 176.600 0.176 0.000 0.984 81 E CA 1.332 57.812 56.400 0.134 0.000 0.806 81 E CB -0.070 29.702 29.700 0.119 0.000 0.750 81 E HN 0.329 nan 8.360 nan 0.000 0.458 82 T N 1.114 115.740 114.554 0.120 0.000 2.777 82 T HA -0.077 4.275 4.350 0.002 0.000 0.266 82 T C 1.684 176.455 174.700 0.118 0.000 1.040 82 T CA 0.719 62.890 62.100 0.119 0.000 1.141 82 T CB 0.038 68.937 68.868 0.052 0.000 0.868 82 T HN -0.031 nan 8.240 nan 0.000 0.444 83 K N 1.045 121.500 120.400 0.092 0.000 2.097 83 K HA 0.008 4.330 4.320 0.002 0.000 0.205 83 K C 2.505 179.170 176.600 0.108 0.000 1.050 83 K CA 1.131 57.465 56.287 0.078 0.000 0.938 83 K CB -0.841 31.692 32.500 0.056 0.000 0.718 83 K HN 0.310 nan 8.250 nan 0.000 0.442 84 T N 1.595 116.232 114.554 0.138 0.000 2.737 84 T HA -0.104 4.247 4.350 0.002 0.000 0.265 84 T C 1.521 176.367 174.700 0.243 0.000 1.038 84 T CA 0.825 63.019 62.100 0.156 0.000 1.144 84 T CB -0.261 68.689 68.868 0.136 0.000 0.866 84 T HN 0.061 nan 8.240 nan 0.000 0.434 85 F N 1.827 121.825 119.950 0.079 0.000 2.134 85 F HA 0.028 4.555 4.527 0.001 0.000 0.299 85 F C 2.015 177.815 175.800 0.001 0.000 1.097 85 F CA 0.340 58.366 58.000 0.042 0.000 1.264 85 F CB -1.069 37.956 39.000 0.042 0.000 1.001 85 F HN 0.047 nan 8.300 nan 0.000 0.479 86 L N 1.091 122.395 121.223 0.135 0.000 1.994 86 L HA -0.199 4.143 4.340 0.002 0.000 0.208 86 L C 2.334 179.241 176.870 0.061 0.000 1.071 86 L CA 2.007 56.857 54.840 0.017 0.000 0.745 86 L CB -1.121 40.943 42.059 0.008 0.000 0.892 86 L HN 0.015 nan 8.230 nan 0.000 0.431 87 K N -0.749 119.703 120.400 0.085 0.000 2.211 87 K HA -0.145 4.176 4.320 0.002 0.000 0.204 87 K C 1.963 178.618 176.600 0.091 0.000 1.047 87 K CA 1.214 57.547 56.287 0.078 0.000 0.935 87 K CB -0.282 32.262 32.500 0.073 0.000 0.728 87 K HN 0.530 nan 8.250 nan 0.000 0.452 88 A N 0.558 123.454 122.820 0.126 0.000 1.929 88 A HA -0.020 4.302 4.320 0.002 0.000 0.216 88 A C 2.276 179.919 177.584 0.097 0.000 1.176 88 A CA 1.685 53.800 52.037 0.130 0.000 0.628 88 A CB -0.533 18.580 19.000 0.188 0.000 0.816 88 A HN 0.410 nan 8.150 nan 0.000 0.444 89 G N -0.933 107.921 108.800 0.090 0.000 2.492 89 G HA2 -0.002 3.959 3.960 0.002 0.000 0.214 89 G HA3 -0.002 3.959 3.960 0.002 0.000 0.214 89 G C 0.475 175.431 174.900 0.092 0.000 1.147 89 G CA 0.733 45.889 45.100 0.093 0.000 0.809 89 G HN 0.411 nan 8.290 nan 0.000 0.533 90 D N 1.113 121.559 120.400 0.076 0.000 2.597 90 D HA 0.210 4.852 4.640 0.002 0.000 0.228 90 D C 1.627 177.962 176.300 0.059 0.000 1.120 90 D CA -0.071 53.971 54.000 0.069 0.000 1.083 90 D CB -0.006 40.822 40.800 0.046 0.000 1.116 90 D HN 0.049 nan 8.370 nan 0.000 0.487 91 S N 1.563 117.302 115.700 0.065 0.000 2.440 91 S HA -0.190 4.281 4.470 0.002 0.000 0.238 91 S C 1.194 175.821 174.600 0.043 0.000 1.010 91 S CA 1.252 59.484 58.200 0.053 0.000 0.972 91 S CB -0.040 63.192 63.200 0.053 0.000 0.774 91 S HN 0.682 nan 8.310 nan 0.000 0.501 92 D N -0.570 119.858 120.400 0.045 0.000 2.398 92 D HA 0.268 4.910 4.640 0.002 0.000 0.210 92 D C 1.120 177.431 176.300 0.019 0.000 1.094 92 D CA 0.533 54.553 54.000 0.034 0.000 0.839 92 D CB -0.555 40.270 40.800 0.040 0.000 0.963 92 D HN 0.269 nan 8.370 nan 0.000 0.506 93 G N 1.871 110.682 108.800 0.018 0.000 2.160 93 G HA2 -0.317 3.644 3.960 0.002 0.000 0.251 93 G HA3 -0.317 3.644 3.960 0.002 0.000 0.251 93 G C 0.560 175.452 174.900 -0.014 0.000 1.008 93 G CA 0.579 45.683 45.100 0.006 0.000 0.724 93 G HN 0.560 nan 8.290 nan 0.000 0.514 94 D N -0.468 119.914 120.400 -0.030 0.000 2.340 94 D HA 0.342 4.984 4.640 0.002 0.000 0.220 94 D C 1.793 178.041 176.300 -0.086 0.000 1.039 94 D CA 0.596 54.553 54.000 -0.071 0.000 0.866 94 D CB -0.566 40.164 40.800 -0.116 0.000 0.913 94 D HN 1.555 nan 8.370 nan 0.000 0.523 95 G N 0.579 109.348 108.800 -0.051 0.000 2.157 95 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 95 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 95 G C 0.082 174.953 174.900 -0.049 0.000 0.979 95 G CA 0.449 45.522 45.100 -0.045 0.000 0.650 95 G HN 0.729 nan 8.290 nan 0.000 0.529 96 K N -0.885 119.485 120.400 -0.051 0.000 2.495 96 K HA 0.819 5.140 4.320 0.002 0.000 0.268 96 K C -0.879 175.793 176.600 0.119 0.000 1.008 96 K CA -1.379 54.908 56.287 -0.000 0.000 0.882 96 K CB 1.884 34.333 32.500 -0.085 0.000 1.443 96 K HN 0.097 nan 8.250 nan 0.000 0.447 97 I N 1.615 122.324 120.570 0.232 0.000 2.355 97 I HA 0.315 4.486 4.170 0.002 0.000 0.288 97 I C 0.328 176.758 176.117 0.523 0.000 0.999 97 I CA -0.605 60.890 61.300 0.324 0.000 1.163 97 I CB 1.713 39.871 38.000 0.263 0.000 1.316 97 I HN 0.846 nan 8.210 nan 0.000 0.454 98 G N 3.583 112.639 108.800 0.428 0.000 2.547 98 G HA2 0.313 4.274 3.960 0.002 0.000 0.291 98 G HA3 0.313 4.274 3.960 0.002 0.000 0.291 98 G C 0.834 175.614 174.900 -0.201 0.000 1.211 98 G CA -0.479 44.713 45.100 0.153 0.000 0.950 98 G HN 0.430 nan 8.290 nan 0.000 0.504 99 V N -0.135 119.292 119.914 -0.813 0.000 2.392 99 V HA -0.139 3.982 4.120 0.002 0.000 0.249 99 V C 2.130 178.040 176.094 -0.307 0.000 1.059 99 V CA 2.725 64.369 62.300 -1.093 0.000 1.051 99 V CB -0.415 30.778 31.823 -1.050 0.000 0.658 99 V HN 0.685 nan 8.190 nan 0.000 0.455 100 D N -0.566 119.737 120.400 -0.162 0.000 2.149 100 D HA -0.131 4.510 4.640 0.002 0.000 0.201 100 D C 2.093 178.408 176.300 0.024 0.000 0.972 100 D CA 1.313 55.286 54.000 -0.045 0.000 0.835 100 D CB -0.088 40.692 40.800 -0.033 0.000 0.966 100 D HN 0.621 nan 8.370 nan 0.000 0.476 101 E N 0.220 120.461 120.200 0.067 0.000 2.150 101 E HA -0.121 4.230 4.350 0.002 0.000 0.193 101 E C 1.913 178.617 176.600 0.173 0.000 0.985 101 E CA 0.329 56.797 56.400 0.114 0.000 0.814 101 E CB -0.062 29.724 29.700 0.145 0.000 0.752 101 E HN 0.434 nan 8.360 nan 0.000 0.466 102 W N 1.707 123.017 121.300 0.016 0.000 2.407 102 W HA -0.143 4.518 4.660 0.001 0.000 0.305 102 W C 1.514 178.046 176.519 0.022 0.000 1.196 102 W CA 1.594 58.989 57.345 0.083 0.000 1.311 102 W CB -0.292 29.286 29.460 0.196 0.000 1.135 102 W HN -0.014 nan 8.180 nan 0.000 0.514 103 T N 1.820 116.390 114.554 0.026 0.000 2.684 103 T HA -0.186 4.165 4.350 0.002 0.000 0.267 103 T C 2.137 176.747 174.700 -0.151 0.000 1.036 103 T CA 2.416 64.452 62.100 -0.106 0.000 1.148 103 T CB -0.832 68.034 68.868 -0.003 0.000 0.863 103 T HN 0.238 nan 8.240 nan 0.000 0.436 104 A N 1.248 124.028 122.820 -0.068 0.000 1.877 104 A HA -0.014 4.307 4.320 0.002 0.000 0.216 104 A C 2.260 179.807 177.584 -0.062 0.000 1.186 104 A CA 1.302 53.312 52.037 -0.044 0.000 0.620 104 A CB -0.928 18.073 19.000 0.002 0.000 0.822 104 A HN 0.381 nan 8.150 nan 0.000 0.443 105 L N -0.070 121.113 121.223 -0.066 0.000 2.042 105 L HA -0.146 4.195 4.340 0.002 0.000 0.210 105 L C 2.426 179.225 176.870 -0.117 0.000 1.076 105 L CA 1.909 56.734 54.840 -0.024 0.000 0.749 105 L CB -0.404 41.670 42.059 0.024 0.000 0.893 105 L HN 0.181 nan 8.230 nan 0.000 0.432 106 V N -0.588 119.024 119.914 -0.504 0.000 2.453 106 V HA -0.208 3.913 4.120 0.002 0.000 0.247 106 V C 2.475 178.377 176.094 -0.319 0.000 1.048 106 V CA 1.718 63.559 62.300 -0.764 0.000 1.049 106 V CB -0.608 30.581 31.823 -1.056 0.000 0.672 106 V HN 0.435 nan 8.190 nan 0.000 0.457 107 K N 0.171 120.448 120.400 -0.204 0.000 2.168 107 K HA 0.275 4.596 4.320 0.002 0.000 0.201 107 K C 1.109 177.686 176.600 -0.039 0.000 1.049 107 K CA 0.965 57.191 56.287 -0.102 0.000 0.974 107 K CB 0.050 32.498 32.500 -0.087 0.000 0.792 107 K HN 0.434 nan 8.250 nan 0.000 0.463 108 A N 0.000 122.808 122.820 -0.020 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.042 52.037 0.008 0.000 0.836 108 A CB 0.000 19.007 19.000 0.011 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486