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 3c90_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKTFEDLFAE LGDRARTRPA DSTTVAALDG GVHALGKKLL EEAGEVWLAA DATA SEQUENCE EHESNDALAE EISQLLYWTQ VLMISRGLSL DDVYRKL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.116 176.094 0.037 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.836 31.823 0.021 0.000 1.184 8 K N 1.174 121.600 120.400 0.043 0.000 2.348 8 K HA 0.265 4.585 4.320 0.001 0.000 0.194 8 K C 0.655 177.298 176.600 0.072 0.000 1.052 8 K CA 1.120 57.437 56.287 0.049 0.000 1.004 8 K CB 1.198 33.722 32.500 0.039 0.000 0.873 8 K HN 0.946 nan 8.250 nan 0.000 0.523 9 T N -3.714 110.895 114.554 0.091 0.000 2.883 9 T HA 0.299 4.649 4.350 0.001 0.000 0.296 9 T C 0.643 175.457 174.700 0.191 0.000 1.117 9 T CA -0.802 61.383 62.100 0.141 0.000 1.006 9 T CB 0.973 69.923 68.868 0.137 0.000 1.191 9 T HN -0.039 nan 8.240 nan 0.000 0.508 10 F N 1.889 121.895 119.950 0.094 0.000 2.161 10 F HA -0.099 4.428 4.527 0.000 0.000 0.300 10 F C 2.512 178.392 175.800 0.133 0.000 1.089 10 F CA 2.003 60.072 58.000 0.116 0.000 1.282 10 F CB 0.110 39.197 39.000 0.145 0.000 1.010 10 F HN 0.742 nan 8.300 nan 0.000 0.485 11 E N -0.212 120.149 120.200 0.268 0.000 2.150 11 E HA -0.193 4.158 4.350 0.001 0.000 0.193 11 E C 1.555 178.222 176.600 0.112 0.000 0.985 11 E CA 1.305 57.809 56.400 0.174 0.000 0.814 11 E CB -0.946 28.881 29.700 0.211 0.000 0.752 11 E HN 0.416 nan 8.360 nan 0.000 0.466 12 D N 1.171 121.622 120.400 0.086 0.000 2.097 12 D HA -0.114 4.527 4.640 0.001 0.000 0.195 12 D C 2.109 178.415 176.300 0.011 0.000 0.989 12 D CA 0.691 54.719 54.000 0.047 0.000 0.827 12 D CB -0.390 40.435 40.800 0.042 0.000 0.966 12 D HN 0.131 nan 8.370 nan 0.000 0.456 13 L N -0.057 121.157 121.223 -0.014 0.000 2.012 13 L HA -0.158 4.183 4.340 0.001 0.000 0.210 13 L C 2.148 178.967 176.870 -0.085 0.000 1.073 13 L CA 1.468 56.270 54.840 -0.063 0.000 0.748 13 L CB -0.689 41.301 42.059 -0.114 0.000 0.891 13 L HN -0.062 nan 8.230 nan 0.000 0.431 14 F N 0.129 119.924 119.950 -0.259 0.000 2.134 14 F HA -0.195 4.332 4.527 0.000 0.000 0.299 14 F C 2.333 178.044 175.800 -0.149 0.000 1.097 14 F CA 1.476 59.328 58.000 -0.247 0.000 1.264 14 F CB -0.651 38.183 39.000 -0.276 0.000 1.001 14 F HN 0.183 nan 8.300 nan 0.000 0.479 15 A N -0.396 122.416 122.820 -0.013 0.000 1.902 15 A HA -0.250 4.070 4.320 0.001 0.000 0.217 15 A C 2.252 179.758 177.584 -0.129 0.000 1.181 15 A CA 1.860 53.859 52.037 -0.065 0.000 0.623 15 A CB -0.953 18.050 19.000 0.006 0.000 0.818 15 A HN 0.556 nan 8.150 nan 0.000 0.443 16 E N -0.078 120.057 120.200 -0.109 0.000 2.047 16 E HA -0.139 4.211 4.350 0.001 0.000 0.191 16 E C 1.967 178.479 176.600 -0.147 0.000 0.987 16 E CA 1.055 57.395 56.400 -0.100 0.000 0.799 16 E CB -0.201 29.459 29.700 -0.065 0.000 0.752 16 E HN 0.630 nan 8.360 nan 0.000 0.449 17 L N 0.183 121.276 121.223 -0.215 0.000 2.056 17 L HA -0.068 4.272 4.340 0.001 0.000 0.207 17 L C 2.694 179.373 176.870 -0.318 0.000 1.078 17 L CA 1.107 55.788 54.840 -0.266 0.000 0.749 17 L CB -0.750 41.101 42.059 -0.346 0.000 0.901 17 L HN 0.298 nan 8.230 nan 0.000 0.433 18 G N -0.189 108.345 108.800 -0.443 0.000 2.442 18 G HA2 -0.340 3.620 3.960 0.001 0.000 0.219 18 G HA3 -0.340 3.620 3.960 0.001 0.000 0.219 18 G C 1.184 175.956 174.900 -0.213 0.000 1.141 18 G CA 1.165 46.033 45.100 -0.387 0.000 0.763 18 G HN 0.336 nan 8.290 nan 0.000 0.554 19 D N 0.033 120.331 120.400 -0.169 0.000 2.117 19 D HA -0.044 4.596 4.640 0.001 0.000 0.197 19 D C 2.706 178.951 176.300 -0.091 0.000 0.987 19 D CA 0.716 54.652 54.000 -0.107 0.000 0.829 19 D CB -0.061 40.690 40.800 -0.082 0.000 0.961 19 D HN 0.251 nan 8.370 nan 0.000 0.460 20 R N -0.044 120.396 120.500 -0.101 0.000 2.081 20 R HA -0.020 4.320 4.340 0.001 0.000 0.235 20 R C 2.348 178.603 176.300 -0.075 0.000 1.131 20 R CA 1.186 57.240 56.100 -0.077 0.000 0.960 20 R CB -0.328 29.928 30.300 -0.073 0.000 0.856 20 R HN 0.134 nan 8.270 nan 0.000 0.436 21 A N 1.074 123.831 122.820 -0.104 0.000 1.933 21 A HA -0.168 4.152 4.320 0.001 0.000 0.218 21 A C 2.101 179.644 177.584 -0.069 0.000 1.175 21 A CA 1.202 53.184 52.037 -0.092 0.000 0.628 21 A CB -0.322 18.600 19.000 -0.129 0.000 0.814 21 A HN 0.190 nan 8.150 nan 0.000 0.444 22 R N -1.037 119.419 120.500 -0.073 0.000 2.055 22 R HA -0.074 4.266 4.340 0.001 0.000 0.226 22 R C 2.472 178.748 176.300 -0.040 0.000 1.135 22 R CA 1.875 57.942 56.100 -0.054 0.000 0.959 22 R CB -0.503 29.763 30.300 -0.057 0.000 0.854 22 R HN 0.713 nan 8.270 nan 0.000 0.431 23 T N -2.141 112.389 114.554 -0.041 0.000 3.067 23 T HA 0.076 4.427 4.350 0.001 0.000 0.257 23 T C 0.459 175.144 174.700 -0.025 0.000 1.105 23 T CA -0.167 61.914 62.100 -0.030 0.000 1.104 23 T CB -0.004 68.846 68.868 -0.030 0.000 0.925 23 T HN 0.221 nan 8.240 nan 0.000 0.498 24 R N 1.332 121.815 120.500 -0.028 0.000 3.146 24 R HA -0.080 4.261 4.340 0.001 0.000 0.250 24 R C -2.485 173.806 176.300 -0.015 0.000 0.912 24 R CA 0.139 56.227 56.100 -0.020 0.000 0.633 24 R CB -1.864 28.427 30.300 -0.015 0.000 1.180 24 R HN 0.482 nan 8.270 nan 0.000 0.464 25 P HA -0.016 nan 4.420 nan 0.000 0.264 25 P C 0.671 177.967 177.300 -0.007 0.000 1.193 25 P CA 0.586 63.678 63.100 -0.012 0.000 0.763 25 P CB 1.046 32.737 31.700 -0.015 0.000 0.810 26 A N 2.872 125.690 122.820 -0.004 0.000 2.070 26 A HA -0.196 4.124 4.320 0.001 0.000 0.220 26 A C 1.775 179.360 177.584 0.002 0.000 1.159 26 A CA 1.770 53.807 52.037 -0.000 0.000 0.656 26 A CB -0.907 18.093 19.000 -0.001 0.000 0.800 26 A HN 0.512 nan 8.150 nan 0.000 0.453 27 D N -0.887 119.512 120.400 -0.001 0.000 2.340 27 D HA 0.057 4.697 4.640 0.001 0.000 0.220 27 D C 0.455 176.756 176.300 0.001 0.000 1.039 27 D CA 0.425 54.425 54.000 -0.000 0.000 0.866 27 D CB -0.028 40.769 40.800 -0.005 0.000 0.913 27 D HN 0.221 nan 8.370 nan 0.000 0.523 28 S N -0.656 115.046 115.700 0.003 0.000 2.430 28 S HA 0.155 4.626 4.470 0.001 0.000 0.289 28 S C 1.571 176.185 174.600 0.024 0.000 1.143 28 S CA -0.187 58.017 58.200 0.006 0.000 1.067 28 S CB 0.858 64.058 63.200 -0.000 0.000 0.964 28 S HN 0.291 nan 8.310 nan 0.000 0.485 29 T N 2.438 117.009 114.554 0.028 0.000 2.881 29 T HA -0.113 4.238 4.350 0.001 0.000 0.270 29 T C 1.768 176.527 174.700 0.098 0.000 1.068 29 T CA 1.760 63.896 62.100 0.061 0.000 1.131 29 T CB -0.792 68.107 68.868 0.051 0.000 0.871 29 T HN 0.595 nan 8.240 nan 0.000 0.479 30 T N 1.961 116.564 114.554 0.082 0.000 2.684 30 T HA -0.069 4.281 4.350 0.001 0.000 0.267 30 T C 2.121 176.849 174.700 0.048 0.000 1.036 30 T CA 1.385 63.533 62.100 0.081 0.000 1.148 30 T CB -0.613 68.276 68.868 0.034 0.000 0.863 30 T HN 0.288 nan 8.240 nan 0.000 0.436 31 V N 1.712 121.643 119.914 0.029 0.000 2.343 31 V HA -0.161 3.959 4.120 0.001 0.000 0.247 31 V C 2.888 179.007 176.094 0.041 0.000 1.051 31 V CA 1.636 63.947 62.300 0.019 0.000 1.036 31 V CB -1.251 30.576 31.823 0.006 0.000 0.654 31 V HN 0.528 nan 8.190 nan 0.000 0.451 32 A N 0.086 122.940 122.820 0.058 0.000 1.908 32 A HA -0.159 4.162 4.320 0.001 0.000 0.218 32 A C 2.425 180.069 177.584 0.100 0.000 1.181 32 A CA 2.263 54.342 52.037 0.071 0.000 0.627 32 A CB -0.775 18.270 19.000 0.075 0.000 0.818 32 A HN 0.579 nan 8.150 nan 0.000 0.445 33 A N -0.368 122.542 122.820 0.150 0.000 1.873 33 A HA -0.002 4.318 4.320 0.001 0.000 0.215 33 A C 2.169 179.844 177.584 0.152 0.000 1.186 33 A CA 1.433 53.604 52.037 0.222 0.000 0.616 33 A CB -0.621 18.631 19.000 0.420 0.000 0.823 33 A HN 0.462 nan 8.150 nan 0.000 0.442 34 L N -0.374 120.907 121.223 0.097 0.000 2.042 34 L HA -0.224 4.116 4.340 0.001 0.000 0.210 34 L C 1.986 178.884 176.870 0.047 0.000 1.076 34 L CA 1.593 56.465 54.840 0.053 0.000 0.749 34 L CB -0.606 41.460 42.059 0.011 0.000 0.893 34 L HN 0.288 nan 8.230 nan 0.000 0.432 35 D N -0.158 120.270 120.400 0.046 0.000 2.219 35 D HA -0.106 4.534 4.640 0.001 0.000 0.205 35 D C 2.127 178.452 176.300 0.042 0.000 0.970 35 D CA 1.246 55.268 54.000 0.036 0.000 0.851 35 D CB -0.259 40.560 40.800 0.032 0.000 0.943 35 D HN 0.341 nan 8.370 nan 0.000 0.488 36 G N -0.355 108.479 108.800 0.057 0.000 2.509 36 G HA2 0.223 4.183 3.960 0.001 0.000 0.218 36 G HA3 0.223 4.183 3.960 0.001 0.000 0.218 36 G C 0.880 175.812 174.900 0.054 0.000 1.124 36 G CA 0.737 45.870 45.100 0.055 0.000 0.776 36 G HN 0.611 nan 8.290 nan 0.000 0.547 37 G N -1.765 107.068 108.800 0.055 0.000 2.712 37 G HA2 -0.087 3.874 3.960 0.001 0.000 0.683 37 G HA3 -0.087 3.874 3.960 0.001 0.000 0.683 37 G C 0.614 175.552 174.900 0.063 0.000 1.320 37 G CA -0.332 44.801 45.100 0.055 0.000 0.847 37 G HN 0.561 nan 8.290 nan 0.000 0.553 38 V N 0.539 120.492 119.914 0.065 0.000 2.427 38 V HA -0.155 3.965 4.120 0.001 0.000 0.248 38 V C 2.391 178.521 176.094 0.061 0.000 1.051 38 V CA 2.648 64.984 62.300 0.059 0.000 1.048 38 V CB -0.738 31.118 31.823 0.056 0.000 0.666 38 V HN 0.828 nan 8.190 nan 0.000 0.456 39 H N 0.737 119.806 119.070 -0.002 0.000 2.321 39 H HA -0.170 4.387 4.556 0.001 0.000 0.300 39 H C 2.254 177.566 175.328 -0.027 0.000 1.087 39 H CA 1.999 58.040 56.048 -0.011 0.000 1.319 39 H CB 0.105 29.861 29.762 -0.009 0.000 1.379 39 H HN 0.400 nan 8.280 nan 0.000 0.501 40 A N 1.143 123.986 122.820 0.040 0.000 1.969 40 A HA -0.069 4.252 4.320 0.001 0.000 0.218 40 A C 2.832 180.336 177.584 -0.133 0.000 1.169 40 A CA 0.930 52.940 52.037 -0.045 0.000 0.635 40 A CB -0.690 18.317 19.000 0.012 0.000 0.810 40 A HN 0.412 nan 8.150 nan 0.000 0.445 41 L N -0.806 120.372 121.223 -0.076 0.000 2.046 41 L HA -0.125 4.216 4.340 0.001 0.000 0.208 41 L C 2.858 179.653 176.870 -0.126 0.000 1.077 41 L CA 1.149 55.942 54.840 -0.079 0.000 0.747 41 L CB -0.920 41.166 42.059 0.045 0.000 0.896 41 L HN 0.484 nan 8.230 nan 0.000 0.432 42 G N -0.222 108.508 108.800 -0.115 0.000 2.440 42 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 42 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 42 G C 1.706 176.496 174.900 -0.182 0.000 1.154 42 G CA 0.584 45.607 45.100 -0.128 0.000 0.767 42 G HN 0.250 nan 8.290 nan 0.000 0.552 43 K N 0.089 120.339 120.400 -0.250 0.000 2.032 43 K HA -0.100 4.220 4.320 0.001 0.000 0.209 43 K C 2.670 179.123 176.600 -0.244 0.000 1.048 43 K CA 1.243 57.388 56.287 -0.236 0.000 0.927 43 K CB -0.079 32.282 32.500 -0.231 0.000 0.712 43 K HN 0.086 nan 8.250 nan 0.000 0.441 44 K N 0.785 120.966 120.400 -0.365 0.000 2.057 44 K HA -0.148 4.172 4.320 0.001 0.000 0.206 44 K C 2.185 178.498 176.600 -0.477 0.000 1.050 44 K CA 0.806 56.739 56.287 -0.590 0.000 0.935 44 K CB -0.468 31.319 32.500 -1.188 0.000 0.715 44 K HN 0.094 nan 8.250 nan 0.000 0.439 45 L N 1.403 122.446 121.223 -0.300 0.000 2.012 45 L HA -0.180 4.160 4.340 0.001 0.000 0.210 45 L C 2.306 179.154 176.870 -0.036 0.000 1.073 45 L CA 1.295 56.094 54.840 -0.068 0.000 0.748 45 L CB -0.595 41.479 42.059 0.024 0.000 0.891 45 L HN 0.064 nan 8.230 nan 0.000 0.431 46 L N -0.179 121.006 121.223 -0.064 0.000 1.994 46 L HA -0.227 4.113 4.340 0.001 0.000 0.208 46 L C 2.593 179.457 176.870 -0.011 0.000 1.071 46 L CA 2.214 57.038 54.840 -0.028 0.000 0.745 46 L CB -1.014 41.020 42.059 -0.042 0.000 0.892 46 L HN 0.540 nan 8.230 nan 0.000 0.431 47 E N -0.370 119.799 120.200 -0.052 0.000 2.097 47 E HA -0.337 4.013 4.350 0.001 0.000 0.196 47 E C 2.038 178.647 176.600 0.015 0.000 1.000 47 E CA 1.870 58.253 56.400 -0.029 0.000 0.804 47 E CB -0.088 29.568 29.700 -0.074 0.000 0.740 47 E HN 0.616 nan 8.360 nan 0.000 0.454 48 E N 0.397 120.603 120.200 0.011 0.000 2.106 48 E HA -0.075 4.275 4.350 0.001 0.000 0.192 48 E C 1.817 178.489 176.600 0.120 0.000 0.984 48 E CA 1.439 57.896 56.400 0.095 0.000 0.806 48 E CB -0.444 29.364 29.700 0.180 0.000 0.750 48 E HN 0.347 nan 8.360 nan 0.000 0.458 49 A N 0.274 123.155 122.820 0.102 0.000 1.917 49 A HA -0.138 4.183 4.320 0.001 0.000 0.219 49 A C 2.475 180.159 177.584 0.166 0.000 1.182 49 A CA 2.034 54.138 52.037 0.112 0.000 0.633 49 A CB -1.453 17.593 19.000 0.077 0.000 0.819 49 A HN 0.419 nan 8.150 nan 0.000 0.448 50 G N -0.514 108.382 108.800 0.160 0.000 2.418 50 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 50 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 50 G C 1.419 176.429 174.900 0.183 0.000 1.158 50 G CA 0.948 46.169 45.100 0.202 0.000 0.771 50 G HN 0.667 nan 8.290 nan 0.000 0.545 51 E N 0.132 120.412 120.200 0.133 0.000 2.110 51 E HA -0.086 4.265 4.350 0.001 0.000 0.193 51 E C 2.738 179.427 176.600 0.149 0.000 0.988 51 E CA 0.915 57.386 56.400 0.119 0.000 0.804 51 E CB -0.210 29.549 29.700 0.100 0.000 0.745 51 E HN 0.323 nan 8.360 nan 0.000 0.458 52 V N 0.915 120.928 119.914 0.166 0.000 2.343 52 V HA -0.229 3.891 4.120 0.001 0.000 0.247 52 V C 1.988 178.223 176.094 0.236 0.000 1.051 52 V CA 1.660 64.059 62.300 0.165 0.000 1.036 52 V CB -0.539 31.365 31.823 0.135 0.000 0.654 52 V HN 0.439 nan 8.190 nan 0.000 0.451 53 W N 0.553 121.877 121.300 0.041 0.000 2.355 53 W HA -0.137 4.524 4.660 0.001 0.000 0.309 53 W C 2.225 178.773 176.519 0.048 0.000 1.206 53 W CA 1.477 58.843 57.345 0.034 0.000 1.284 53 W CB -0.917 28.562 29.460 0.032 0.000 1.145 53 W HN 0.187 nan 8.180 nan 0.000 0.502 54 L N 0.608 121.946 121.223 0.193 0.000 1.990 54 L HA -0.283 4.058 4.340 0.001 0.000 0.213 54 L C 2.675 179.634 176.870 0.148 0.000 1.072 54 L CA 2.099 56.999 54.840 0.100 0.000 0.755 54 L CB -1.353 40.746 42.059 0.066 0.000 0.889 54 L HN -0.006 nan 8.230 nan 0.000 0.432 55 A N -0.536 122.368 122.820 0.140 0.000 1.969 55 A HA -0.100 4.220 4.320 0.001 0.000 0.218 55 A C 2.495 180.142 177.584 0.104 0.000 1.169 55 A CA 1.463 53.570 52.037 0.116 0.000 0.635 55 A CB -0.652 18.409 19.000 0.101 0.000 0.810 55 A HN 0.426 nan 8.150 nan 0.000 0.445 56 A N -0.119 122.785 122.820 0.140 0.000 1.940 56 A HA -0.175 4.146 4.320 0.001 0.000 0.219 56 A C 1.928 179.546 177.584 0.057 0.000 1.176 56 A CA 1.637 53.747 52.037 0.122 0.000 0.631 56 A CB -0.368 18.748 19.000 0.195 0.000 0.814 56 A HN 0.608 nan 8.150 nan 0.000 0.446 57 E N -2.008 118.195 120.200 0.005 0.000 2.318 57 E HA -0.019 4.332 4.350 0.001 0.000 0.193 57 E C 0.739 177.006 176.600 -0.554 0.000 0.998 57 E CA 0.711 56.932 56.400 -0.298 0.000 0.859 57 E CB 0.044 29.480 29.700 -0.440 0.000 0.812 57 E HN 0.776 nan 8.360 nan 0.000 0.492 58 H N -0.961 118.127 119.070 0.029 0.000 3.771 58 H HA 0.259 4.815 4.556 0.001 0.000 0.260 58 H C 0.195 175.533 175.328 0.017 0.000 1.158 58 H CA 0.046 56.101 56.048 0.012 0.000 1.170 58 H CB 1.374 31.130 29.762 -0.009 0.000 1.539 58 H HN -0.036 nan 8.280 nan 0.000 0.634 59 E N 1.363 121.629 120.200 0.110 0.000 2.299 59 E HA 0.294 4.644 4.350 0.001 0.000 0.260 59 E C 0.277 176.910 176.600 0.055 0.000 0.944 59 E CA -0.575 55.873 56.400 0.081 0.000 0.815 59 E CB 1.952 31.699 29.700 0.078 0.000 1.252 59 E HN 0.122 nan 8.360 nan 0.000 0.418 60 S N 0.374 116.101 115.700 0.045 0.000 2.589 60 S HA 0.069 4.540 4.470 0.001 0.000 0.265 60 S C 0.916 175.537 174.600 0.035 0.000 1.342 60 S CA -0.347 57.874 58.200 0.035 0.000 1.005 60 S CB 0.517 63.735 63.200 0.030 0.000 0.909 60 S HN 0.372 nan 8.310 nan 0.000 0.555 61 N N 1.359 120.076 118.700 0.029 0.000 2.094 61 N HA -0.154 4.587 4.740 0.001 0.000 0.191 61 N C 1.291 176.820 175.510 0.031 0.000 1.023 61 N CA 1.859 54.926 53.050 0.028 0.000 0.857 61 N CB -0.753 37.747 38.487 0.022 0.000 1.013 61 N HN 0.891 nan 8.380 nan 0.000 0.426 62 D N -0.254 120.163 120.400 0.028 0.000 2.084 62 D HA -0.048 4.592 4.640 0.001 0.000 0.194 62 D C 1.777 178.097 176.300 0.032 0.000 0.990 62 D CA 1.545 55.561 54.000 0.027 0.000 0.826 62 D CB -0.235 40.579 40.800 0.022 0.000 0.971 62 D HN 0.270 nan 8.370 nan 0.000 0.453 63 A N -0.033 122.809 122.820 0.036 0.000 1.908 63 A HA -0.132 4.188 4.320 0.001 0.000 0.218 63 A C 2.178 179.794 177.584 0.052 0.000 1.181 63 A CA 1.514 53.577 52.037 0.042 0.000 0.627 63 A CB -0.972 18.055 19.000 0.045 0.000 0.818 63 A HN 0.406 nan 8.150 nan 0.000 0.445 64 L N -0.372 120.883 121.223 0.054 0.000 2.056 64 L HA -0.016 4.324 4.340 0.001 0.000 0.207 64 L C 2.655 179.561 176.870 0.060 0.000 1.078 64 L CA 2.107 56.984 54.840 0.062 0.000 0.749 64 L CB -0.765 41.328 42.059 0.057 0.000 0.901 64 L HN 0.339 nan 8.230 nan 0.000 0.433 65 A N -0.696 122.154 122.820 0.049 0.000 1.902 65 A HA -0.249 4.072 4.320 0.001 0.000 0.217 65 A C 2.226 179.841 177.584 0.052 0.000 1.181 65 A CA 1.690 53.756 52.037 0.048 0.000 0.623 65 A CB -0.744 18.279 19.000 0.038 0.000 0.818 65 A HN 0.540 nan 8.150 nan 0.000 0.443 66 E N 0.364 120.591 120.200 0.046 0.000 2.049 66 E HA -0.212 4.138 4.350 0.001 0.000 0.198 66 E C 1.894 178.531 176.600 0.061 0.000 1.007 66 E CA 1.901 58.327 56.400 0.042 0.000 0.809 66 E CB -0.230 29.492 29.700 0.036 0.000 0.749 66 E HN 0.545 nan 8.360 nan 0.000 0.450 67 E N 0.153 120.399 120.200 0.076 0.000 2.072 67 E HA -0.125 4.226 4.350 0.001 0.000 0.191 67 E C 2.427 179.098 176.600 0.118 0.000 0.985 67 E CA 0.961 57.422 56.400 0.102 0.000 0.801 67 E CB -0.366 29.398 29.700 0.106 0.000 0.750 67 E HN 0.439 nan 8.360 nan 0.000 0.452 68 I N 1.669 122.300 120.570 0.102 0.000 2.226 68 I HA -0.281 3.889 4.170 0.001 0.000 0.245 68 I C 2.583 178.774 176.117 0.125 0.000 1.100 68 I CA 1.403 62.768 61.300 0.110 0.000 1.374 68 I CB -0.380 37.672 38.000 0.086 0.000 1.057 68 I HN 0.090 nan 8.210 nan 0.000 0.413 69 S N 0.511 116.271 115.700 0.101 0.000 2.383 69 S HA -0.278 4.192 4.470 0.001 0.000 0.229 69 S C 1.907 176.568 174.600 0.101 0.000 1.030 69 S CA 1.233 59.489 58.200 0.093 0.000 1.002 69 S CB -0.532 62.698 63.200 0.051 0.000 0.829 69 S HN 0.514 nan 8.310 nan 0.000 0.467 70 Q N 0.258 120.121 119.800 0.105 0.000 2.079 70 Q HA 0.036 4.376 4.340 0.001 0.000 0.200 70 Q C 2.271 178.450 176.000 0.297 0.000 0.974 70 Q CA 1.342 57.229 55.803 0.139 0.000 0.840 70 Q CB -0.387 28.469 28.738 0.198 0.000 0.898 70 Q HN 0.524 nan 8.270 nan 0.000 0.430 71 L N 0.752 122.147 121.223 0.286 0.000 2.017 71 L HA -0.187 4.153 4.340 0.001 0.000 0.208 71 L C 1.958 178.998 176.870 0.284 0.000 1.073 71 L CA 1.598 56.624 54.840 0.309 0.000 0.745 71 L CB -0.386 41.800 42.059 0.212 0.000 0.894 71 L HN 0.203 nan 8.230 nan 0.000 0.432 72 L N -1.895 119.474 121.223 0.243 0.000 2.046 72 L HA -0.272 4.068 4.340 0.001 0.000 0.208 72 L C 2.524 179.497 176.870 0.172 0.000 1.077 72 L CA 1.804 56.807 54.840 0.272 0.000 0.747 72 L CB -0.971 41.280 42.059 0.320 0.000 0.896 72 L HN 0.373 nan 8.230 nan 0.000 0.432 73 Y N 0.031 120.309 120.300 -0.037 0.000 2.053 73 Y HA -0.326 4.225 4.550 0.000 0.000 0.277 73 Y C 2.322 178.105 175.900 -0.196 0.000 1.159 73 Y CA 1.916 59.884 58.100 -0.221 0.000 1.125 73 Y CB -0.625 37.586 38.460 -0.415 0.000 0.969 73 Y HN 0.035 nan 8.280 nan 0.000 0.492 74 W N 0.041 121.396 121.300 0.093 0.000 2.374 74 W HA -0.173 4.487 4.660 0.001 0.000 0.288 74 W C 2.519 179.014 176.519 -0.040 0.000 1.218 74 W CA 1.485 58.821 57.345 -0.016 0.000 1.245 74 W CB -0.659 28.865 29.460 0.108 0.000 1.126 74 W HN -0.014 nan 8.180 nan 0.000 0.545 75 T N 0.099 114.787 114.554 0.222 0.000 2.708 75 T HA -0.251 4.099 4.350 0.001 0.000 0.266 75 T C 1.623 176.396 174.700 0.121 0.000 1.037 75 T CA 1.594 63.800 62.100 0.177 0.000 1.146 75 T CB -0.344 68.655 68.868 0.218 0.000 0.865 75 T HN 0.262 nan 8.240 nan 0.000 0.435 76 Q N 0.172 120.000 119.800 0.047 0.000 2.119 76 Q HA -0.036 4.304 4.340 0.001 0.000 0.201 76 Q C 2.594 178.575 176.000 -0.033 0.000 0.972 76 Q CA 0.962 56.798 55.803 0.054 0.000 0.847 76 Q CB -0.298 28.416 28.738 -0.040 0.000 0.903 76 Q HN 0.360 nan 8.270 nan 0.000 0.433 77 V N 1.200 120.989 119.914 -0.208 0.000 2.343 77 V HA -0.257 3.864 4.120 0.001 0.000 0.247 77 V C 2.204 178.290 176.094 -0.013 0.000 1.051 77 V CA 1.396 63.579 62.300 -0.194 0.000 1.036 77 V CB -0.552 31.091 31.823 -0.299 0.000 0.654 77 V HN 0.300 nan 8.190 nan 0.000 0.451 78 L N -0.450 120.809 121.223 0.061 0.000 2.012 78 L HA -0.198 4.142 4.340 0.001 0.000 0.210 78 L C 2.329 179.242 176.870 0.071 0.000 1.073 78 L CA 2.072 56.958 54.840 0.078 0.000 0.748 78 L CB -0.560 41.556 42.059 0.095 0.000 0.891 78 L HN 0.232 nan 8.230 nan 0.000 0.431 79 M N -1.105 118.555 119.600 0.100 0.000 2.073 79 M HA -0.288 4.193 4.480 0.001 0.000 0.258 79 M C 2.241 178.617 176.300 0.127 0.000 1.070 79 M CA 2.211 57.592 55.300 0.135 0.000 1.103 79 M CB -0.538 32.196 32.600 0.224 0.000 1.321 79 M HN 0.265 nan 8.290 nan 0.000 0.405 80 I N -0.026 120.597 120.570 0.088 0.000 2.163 80 I HA -0.313 3.858 4.170 0.001 0.000 0.243 80 I C 2.712 178.828 176.117 -0.002 0.000 1.085 80 I CA 1.734 63.027 61.300 -0.012 0.000 1.347 80 I CB -0.630 37.274 38.000 -0.159 0.000 1.044 80 I HN 0.410 nan 8.210 nan 0.000 0.408 81 S N 0.861 116.565 115.700 0.008 0.000 2.419 81 S HA -0.132 4.338 4.470 0.001 0.000 0.233 81 S C 1.934 176.548 174.600 0.024 0.000 1.016 81 S CA 0.844 59.053 58.200 0.016 0.000 0.974 81 S CB -0.221 62.998 63.200 0.030 0.000 0.786 81 S HN 0.367 nan 8.310 nan 0.000 0.492 82 R N 0.763 121.283 120.500 0.034 0.000 2.393 82 R HA 0.266 4.607 4.340 0.001 0.000 0.244 82 R C 1.368 177.688 176.300 0.034 0.000 0.920 82 R CA 0.519 56.639 56.100 0.033 0.000 1.076 82 R CB -0.345 29.977 30.300 0.036 0.000 1.119 82 R HN 0.623 nan 8.270 nan 0.000 0.524 83 G N 1.968 110.790 108.800 0.037 0.000 2.249 83 G HA2 -0.273 3.687 3.960 0.001 0.000 0.273 83 G HA3 -0.273 3.687 3.960 0.001 0.000 0.273 83 G C 0.078 175.012 174.900 0.057 0.000 1.036 83 G CA 0.075 45.199 45.100 0.041 0.000 0.824 83 G HN 0.230 nan 8.290 nan 0.000 0.504 84 L N 1.323 122.592 121.223 0.076 0.000 2.331 84 L HA 0.465 4.805 4.340 0.001 0.000 0.278 84 L C 1.374 178.310 176.870 0.109 0.000 1.106 84 L CA 0.037 54.915 54.840 0.064 0.000 0.824 84 L CB 1.221 43.304 42.059 0.041 0.000 1.142 84 L HN 0.463 nan 8.230 nan 0.000 0.443 85 S N 2.898 118.613 115.700 0.026 0.000 2.632 85 S HA 0.302 4.772 4.470 0.001 0.000 0.271 85 S C 1.202 175.612 174.600 -0.316 0.000 1.260 85 S CA -0.859 57.324 58.200 -0.029 0.000 1.010 85 S CB 1.262 64.450 63.200 -0.020 0.000 0.965 85 S HN 0.616 nan 8.310 nan 0.000 0.534 86 L N 0.489 121.333 121.223 -0.631 0.000 2.021 86 L HA -0.190 4.151 4.340 0.001 0.000 0.215 86 L C 2.468 178.950 176.870 -0.646 0.000 1.074 86 L CA 2.253 56.544 54.840 -0.916 0.000 0.760 86 L CB -0.679 40.800 42.059 -0.966 0.000 0.889 86 L HN 0.851 nan 8.230 nan 0.000 0.433 87 D N -0.389 119.827 120.400 -0.306 0.000 2.144 87 D HA -0.200 4.441 4.640 0.001 0.000 0.199 87 D C 1.729 178.001 176.300 -0.046 0.000 0.984 87 D CA 0.973 54.920 54.000 -0.088 0.000 0.834 87 D CB 0.082 40.874 40.800 -0.014 0.000 0.955 87 D HN 0.223 nan 8.370 nan 0.000 0.465 88 D N -0.486 119.867 120.400 -0.078 0.000 2.133 88 D HA -0.141 4.499 4.640 0.001 0.000 0.195 88 D C 2.159 178.444 176.300 -0.025 0.000 0.997 88 D CA 0.835 54.811 54.000 -0.039 0.000 0.840 88 D CB -0.173 40.604 40.800 -0.038 0.000 0.947 88 D HN 0.190 nan 8.370 nan 0.000 0.452 89 V N 0.015 119.892 119.914 -0.061 0.000 2.346 89 V HA -0.178 3.942 4.120 0.001 0.000 0.244 89 V C 2.203 178.366 176.094 0.114 0.000 1.037 89 V CA 1.025 63.324 62.300 -0.001 0.000 1.029 89 V CB -0.721 31.080 31.823 -0.037 0.000 0.663 89 V HN 0.285 nan 8.190 nan 0.000 0.454 90 Y N 0.304 120.564 120.300 -0.067 0.000 2.207 90 Y HA -0.244 4.307 4.550 0.000 0.000 0.287 90 Y C 2.825 178.695 175.900 -0.050 0.000 1.156 90 Y CA 0.967 59.028 58.100 -0.065 0.000 1.182 90 Y CB -0.105 38.320 38.460 -0.058 0.000 0.979 90 Y HN 0.154 nan 8.280 nan 0.000 0.521 91 R N 0.191 120.763 120.500 0.121 0.000 2.241 91 R HA -0.155 4.185 4.340 0.001 0.000 0.224 91 R C 1.572 177.889 176.300 0.028 0.000 1.101 91 R CA 1.071 57.203 56.100 0.053 0.000 0.995 91 R CB -0.099 30.222 30.300 0.036 0.000 0.870 91 R HN 0.146 nan 8.270 nan 0.000 0.463 92 K N -0.391 120.028 120.400 0.031 0.000 2.367 92 K HA 0.170 4.490 4.320 0.001 0.000 0.194 92 K C 0.385 176.983 176.600 -0.004 0.000 1.027 92 K CA 0.108 56.402 56.287 0.011 0.000 1.075 92 K CB 0.418 32.925 32.500 0.011 0.000 0.845 92 K HN -0.009 nan 8.250 nan 0.000 0.529 93 L N 0.000 121.217 121.223 -0.010 0.000 2.949 93 L HA 0.000 4.340 4.340 0.001 0.000 0.249 93 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 93 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502