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 3kye_1_B DATA FIRST_RESID 9 DATA SEQUENCE HVSDLDWLXS GLVQRVPHTT SAVLLSCDGL VKSVHGLDPD SADHXAALAS DATA SEQUENCE GLYSLGRSAG IRFGDGGDVR QVVVELDSTL LFVSTAGSGT CLAVLAGREA DATA SEQUENCE DAAVLGYEXA XLVKSVRPYL XT 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.424 175.328 0.160 0.000 0.993 9 H CA 0.000 56.149 56.048 0.168 0.000 1.023 9 H CB 0.000 29.904 29.762 0.236 0.000 1.292 10 V N 0.975 120.991 119.914 0.171 0.000 3.608 10 V HA -0.044 4.077 4.120 0.001 0.000 0.269 10 V C 2.024 178.089 176.094 -0.047 0.000 1.245 10 V CA 1.512 63.800 62.300 -0.020 0.000 1.138 10 V CB 0.008 31.818 31.823 -0.023 0.000 0.841 10 V HN 0.541 nan 8.190 nan 0.000 0.451 11 S N -0.376 115.349 115.700 0.041 0.000 2.474 11 S HA -0.144 4.327 4.470 0.001 0.000 0.235 11 S C 1.233 175.848 174.600 0.025 0.000 0.997 11 S CA 1.389 59.607 58.200 0.030 0.000 0.949 11 S CB -0.145 63.091 63.200 0.059 0.000 0.766 11 S HN 0.590 nan 8.310 nan 0.000 0.517 12 D N -0.208 120.215 120.400 0.039 0.000 2.720 12 D HA 0.244 4.885 4.640 0.001 0.000 0.285 12 D C -0.027 176.254 176.300 -0.031 0.000 1.359 12 D CA -0.272 53.771 54.000 0.072 0.000 0.818 12 D CB -0.102 40.819 40.800 0.202 0.000 1.108 12 D HN 0.128 nan 8.370 nan 0.000 0.474 13 L N 0.796 121.853 121.223 -0.277 0.000 2.783 13 L HA 0.232 4.573 4.340 0.001 0.000 0.236 13 L C 1.082 177.590 176.870 -0.604 0.000 1.225 13 L CA 0.256 54.670 54.840 -0.711 0.000 1.026 13 L CB -0.049 41.541 42.059 -0.781 0.000 1.314 13 L HN -0.019 nan 8.230 nan 0.000 0.489 14 D N -0.061 120.202 120.400 -0.228 0.000 2.149 14 D HA -0.247 4.393 4.640 0.001 0.000 0.198 14 D C 2.032 178.280 176.300 -0.086 0.000 0.990 14 D CA 1.041 54.987 54.000 -0.090 0.000 0.839 14 D CB -0.061 40.767 40.800 0.047 0.000 0.948 14 D HN 0.553 nan 8.370 nan 0.000 0.460 15 W N 0.666 121.942 121.300 -0.041 0.000 2.421 15 W HA -0.033 4.628 4.660 0.001 0.000 0.270 15 W C 0.551 177.019 176.519 -0.085 0.000 1.233 15 W CA -0.335 56.975 57.345 -0.058 0.000 1.226 15 W CB -0.929 28.505 29.460 -0.043 0.000 1.121 15 W HN -0.061 nan 8.180 nan 0.000 0.579 19 G N 2.606 111.337 108.800 -0.115 0.000 2.469 19 G HA2 -0.093 3.867 3.960 0.001 0.000 0.220 19 G HA3 -0.093 3.867 3.960 0.001 0.000 0.220 19 G C 1.278 176.142 174.900 -0.059 0.000 1.136 19 G CA 1.359 46.438 45.100 -0.035 0.000 0.759 19 G HN 0.573 nan 8.290 nan 0.000 0.562 20 L N 0.492 121.662 121.223 -0.089 0.000 2.023 20 L HA 0.072 4.412 4.340 0.001 0.000 0.205 20 L C 2.910 179.736 176.870 -0.073 0.000 1.073 20 L CA 1.384 56.180 54.840 -0.074 0.000 0.745 20 L CB -0.562 41.448 42.059 -0.081 0.000 0.900 20 L HN 0.052 nan 8.230 nan 0.000 0.435 21 V N -0.154 119.704 119.914 -0.093 0.000 2.332 21 V HA -0.342 3.778 4.120 0.001 0.000 0.248 21 V C 2.539 178.594 176.094 -0.064 0.000 1.055 21 V CA 2.156 64.422 62.300 -0.057 0.000 1.038 21 V CB -0.721 31.102 31.823 -0.001 0.000 0.651 21 V HN 0.582 nan 8.190 nan 0.000 0.450 22 Q N -0.954 118.785 119.800 -0.101 0.000 2.364 22 Q HA -0.124 4.216 4.340 0.001 0.000 0.207 22 Q C 2.247 178.220 176.000 -0.045 0.000 0.970 22 Q CA 0.938 56.700 55.803 -0.068 0.000 0.888 22 Q CB -0.053 28.641 28.738 -0.072 0.000 0.951 22 Q HN 0.489 nan 8.270 nan 0.000 0.469 23 R N -0.260 120.215 120.500 -0.042 0.000 2.334 23 R HA 0.128 4.469 4.340 0.001 0.000 0.212 23 R C -0.432 175.851 176.300 -0.027 0.000 0.897 23 R CA 0.044 56.129 56.100 -0.025 0.000 1.056 23 R CB 1.204 31.495 30.300 -0.015 0.000 1.046 23 R HN -0.020 nan 8.270 nan 0.000 0.513 24 V N 1.962 121.854 119.914 -0.038 0.000 2.443 24 V HA 0.460 4.580 4.120 0.001 0.000 0.272 24 V C -2.778 173.295 176.094 -0.034 0.000 1.002 24 V CA -2.769 59.509 62.300 -0.037 0.000 0.840 24 V CB 1.406 33.194 31.823 -0.058 0.000 1.042 24 V HN -0.013 nan 8.190 nan 0.000 0.446 25 P HA 0.156 nan 4.420 nan 0.000 0.266 25 P C 0.308 177.553 177.300 -0.091 0.000 1.186 25 P CA 0.842 63.850 63.100 -0.153 0.000 0.767 25 P CB 0.092 31.677 31.700 -0.192 0.000 0.820 26 H N -2.638 116.436 119.070 0.006 0.000 3.882 26 H HA -0.147 4.410 4.556 0.001 0.000 0.165 26 H C 0.528 175.869 175.328 0.022 0.000 0.896 26 H CA 1.458 57.514 56.048 0.014 0.000 1.243 26 H CB -2.391 27.379 29.762 0.012 0.000 0.958 26 H HN 0.589 nan 8.280 nan 0.000 0.400 27 T N -1.807 112.792 114.554 0.075 0.000 2.899 27 T HA 0.360 4.710 4.350 0.001 0.000 0.295 27 T C 1.201 175.938 174.700 0.061 0.000 1.033 27 T CA 0.762 62.899 62.100 0.062 0.000 1.084 27 T CB 2.429 71.311 68.868 0.023 0.000 0.979 27 T HN 0.268 nan 8.240 nan 0.000 0.532 28 T N 0.830 115.427 114.554 0.073 0.000 2.964 28 T HA 0.382 4.732 4.350 0.001 0.000 0.250 28 T C 0.047 174.791 174.700 0.074 0.000 0.982 28 T CA -0.066 62.074 62.100 0.066 0.000 0.959 28 T CB 0.190 69.091 68.868 0.055 0.000 1.141 28 T HN 0.694 nan 8.240 nan 0.000 0.494 29 S N 0.110 115.857 115.700 0.079 0.000 2.537 29 S HA 0.788 5.258 4.470 0.001 0.000 0.271 29 S C -1.631 173.012 174.600 0.072 0.000 1.148 29 S CA -0.567 57.677 58.200 0.072 0.000 0.868 29 S CB 1.906 65.131 63.200 0.041 0.000 1.115 29 S HN 0.464 nan 8.310 nan 0.000 0.461 30 A N 1.808 124.669 122.820 0.070 0.000 2.427 30 A HA 0.837 5.157 4.320 0.001 0.000 0.298 30 A C -1.476 176.119 177.584 0.018 0.000 1.036 30 A CA -0.596 51.461 52.037 0.034 0.000 0.701 30 A CB 1.256 20.261 19.000 0.009 0.000 1.250 30 A HN 0.649 nan 8.150 nan 0.000 0.412 31 V N 2.537 122.451 119.914 0.001 0.000 2.638 31 V HA 0.531 4.651 4.120 0.001 0.000 0.306 31 V C -0.923 175.148 176.094 -0.039 0.000 1.052 31 V CA -0.493 61.798 62.300 -0.015 0.000 0.885 31 V CB 1.612 33.434 31.823 -0.001 0.000 0.999 31 V HN 0.869 nan 8.190 nan 0.000 0.424 32 L N 6.973 128.159 121.223 -0.062 0.000 2.287 32 L HA 0.828 5.169 4.340 0.001 0.000 0.287 32 L C -0.666 176.164 176.870 -0.067 0.000 1.022 32 L CA 0.085 54.877 54.840 -0.081 0.000 0.814 32 L CB 1.170 43.157 42.059 -0.120 0.000 1.217 32 L HN 0.694 nan 8.230 nan 0.000 0.420 33 L N 2.190 123.373 121.223 -0.067 0.000 2.350 33 L HA 0.864 5.205 4.340 0.001 0.000 0.260 33 L C -0.137 176.695 176.870 -0.063 0.000 1.015 33 L CA -0.746 54.061 54.840 -0.054 0.000 0.821 33 L CB 1.901 43.935 42.059 -0.043 0.000 1.370 33 L HN 0.582 nan 8.230 nan 0.000 0.416 34 S N -0.908 114.765 115.700 -0.045 0.000 2.592 34 S HA 0.183 4.654 4.470 0.001 0.000 0.271 34 S C 1.143 175.716 174.600 -0.045 0.000 1.326 34 S CA -0.286 57.889 58.200 -0.042 0.000 1.024 34 S CB 1.120 64.307 63.200 -0.022 0.000 0.921 34 S HN 1.035 nan 8.310 nan 0.000 0.527 35 C N -0.240 119.031 119.300 -0.048 0.000 2.491 35 C HA 0.071 4.532 4.460 0.001 0.000 0.277 35 C C 1.586 176.582 174.990 0.010 0.000 1.455 35 C CA 0.248 59.246 59.018 -0.033 0.000 1.758 35 C CB -1.735 25.984 27.740 -0.034 0.000 1.745 35 C HN 0.930 nan 8.230 nan 0.000 0.558 36 D N 0.432 120.833 120.400 0.002 0.000 2.349 36 D HA 0.232 4.872 4.640 0.001 0.000 0.224 36 D C 1.617 177.915 176.300 -0.003 0.000 1.029 36 D CA 0.812 54.815 54.000 0.005 0.000 0.879 36 D CB -0.587 40.215 40.800 0.004 0.000 0.906 36 D HN 0.788 nan 8.370 nan 0.000 0.528 37 G N -0.136 108.658 108.800 -0.010 0.000 2.159 37 G HA2 -0.208 3.752 3.960 0.001 0.000 0.227 37 G HA3 -0.208 3.752 3.960 0.001 0.000 0.227 37 G C -0.100 174.790 174.900 -0.017 0.000 0.986 37 G CA 0.029 45.120 45.100 -0.016 0.000 0.651 37 G HN 0.371 nan 8.290 nan 0.000 0.523 38 L N 1.370 122.584 121.223 -0.015 0.000 2.289 38 L HA 0.523 4.863 4.340 0.001 0.000 0.285 38 L C 1.061 177.922 176.870 -0.015 0.000 1.049 38 L CA -1.142 53.691 54.840 -0.012 0.000 0.804 38 L CB 1.683 43.737 42.059 -0.007 0.000 1.195 38 L HN -0.066 nan 8.230 nan 0.000 0.428 39 V N 4.374 124.282 119.914 -0.011 0.000 2.599 39 V HA -0.041 4.079 4.120 0.001 0.000 0.300 39 V C 0.848 176.931 176.094 -0.017 0.000 1.034 39 V CA 0.531 62.822 62.300 -0.014 0.000 1.115 39 V CB 0.960 32.779 31.823 -0.007 0.000 0.934 39 V HN 0.810 nan 8.190 nan 0.000 0.485 40 K N 1.953 122.335 120.400 -0.030 0.000 2.312 40 K HA 0.272 4.593 4.320 0.001 0.000 0.206 40 K C 0.269 176.842 176.600 -0.044 0.000 1.121 40 K CA 0.303 56.571 56.287 -0.032 0.000 0.923 40 K CB 0.510 32.984 32.500 -0.042 0.000 1.162 40 K HN 0.629 nan 8.250 nan 0.000 0.478 41 S N 0.167 115.827 115.700 -0.066 0.000 2.569 41 S HA 0.592 5.062 4.470 0.001 0.000 0.280 41 S C -1.697 172.869 174.600 -0.057 0.000 1.111 41 S CA -0.825 57.329 58.200 -0.077 0.000 0.887 41 S CB 2.611 65.719 63.200 -0.153 0.000 1.095 41 S HN 0.034 nan 8.310 nan 0.000 0.476 42 V N 1.871 121.766 119.914 -0.031 0.000 3.077 42 V HA 0.715 4.835 4.120 0.001 0.000 0.299 42 V C -2.207 173.918 176.094 0.051 0.000 1.276 42 V CA -0.431 61.867 62.300 -0.002 0.000 0.993 42 V CB 2.227 34.045 31.823 -0.008 0.000 1.076 42 V HN 1.084 nan 8.190 nan 0.000 0.434 43 H N 3.588 122.636 119.070 -0.037 0.000 2.759 43 H HA 0.738 5.295 4.556 0.001 0.000 0.354 43 H C 0.499 175.820 175.328 -0.012 0.000 1.074 43 H CA 0.770 56.804 56.048 -0.022 0.000 1.226 43 H CB 2.147 31.893 29.762 -0.026 0.000 1.648 43 H HN 1.672 nan 8.280 nan 0.000 0.529 44 G N 3.198 111.673 108.800 -0.540 0.000 2.213 44 G HA2 -0.189 3.772 3.960 0.001 0.000 0.226 44 G HA3 -0.189 3.772 3.960 0.001 0.000 0.226 44 G C -0.619 174.192 174.900 -0.148 0.000 0.992 44 G CA 0.135 45.046 45.100 -0.317 0.000 0.632 44 G HN 0.595 nan 8.290 nan 0.000 0.511 45 L N 1.620 122.776 121.223 -0.112 0.000 2.370 45 L HA 0.547 4.888 4.340 0.001 0.000 0.266 45 L C -0.136 176.700 176.870 -0.057 0.000 1.002 45 L CA -1.174 53.631 54.840 -0.060 0.000 0.818 45 L CB 1.760 43.805 42.059 -0.024 0.000 1.325 45 L HN 0.300 nan 8.230 nan 0.000 0.418 46 D N 1.086 121.461 120.400 -0.042 0.000 2.360 46 D HA 0.166 4.806 4.640 0.001 0.000 0.242 46 D C -2.067 174.224 176.300 -0.015 0.000 1.184 46 D CA -1.753 52.228 54.000 -0.030 0.000 0.930 46 D CB 0.259 41.044 40.800 -0.026 0.000 1.161 46 D HN 0.126 nan 8.370 nan 0.000 0.447 47 P HA -0.201 nan 4.420 nan 0.000 0.217 47 P C 0.782 178.088 177.300 0.010 0.000 1.158 47 P CA 1.405 64.505 63.100 0.000 0.000 0.887 47 P CB 0.139 31.840 31.700 0.001 0.000 0.792 48 D N -1.555 118.851 120.400 0.010 0.000 2.123 48 D HA -0.045 4.596 4.640 0.001 0.000 0.200 48 D C 2.054 178.378 176.300 0.040 0.000 0.976 48 D CA 1.052 55.066 54.000 0.024 0.000 0.831 48 D CB -0.310 40.497 40.800 0.012 0.000 0.974 48 D HN 0.065 nan 8.370 nan 0.000 0.469 49 S N 0.564 116.274 115.700 0.016 0.000 2.382 49 S HA -0.131 4.340 4.470 0.001 0.000 0.228 49 S C 2.062 176.699 174.600 0.061 0.000 1.027 49 S CA 1.059 59.272 58.200 0.021 0.000 0.991 49 S CB -0.044 63.150 63.200 -0.010 0.000 0.823 49 S HN 0.334 nan 8.310 nan 0.000 0.469 50 A N 2.066 124.908 122.820 0.037 0.000 1.898 50 A HA -0.133 4.187 4.320 0.001 0.000 0.216 50 A C 1.789 179.399 177.584 0.043 0.000 1.181 50 A CA 1.523 53.580 52.037 0.033 0.000 0.620 50 A CB -0.605 18.401 19.000 0.010 0.000 0.819 50 A HN 0.355 nan 8.150 nan 0.000 0.442 51 D N -0.875 119.553 120.400 0.047 0.000 2.149 51 D HA -0.091 4.549 4.640 0.001 0.000 0.198 51 D C 1.044 177.373 176.300 0.048 0.000 0.990 51 D CA 1.143 55.166 54.000 0.038 0.000 0.839 51 D CB -0.462 40.360 40.800 0.037 0.000 0.948 51 D HN 0.723 nan 8.370 nan 0.000 0.460 55 A N 0.611 123.392 122.820 -0.063 0.000 1.902 55 A HA 0.087 4.408 4.320 0.001 0.000 0.217 55 A C 2.010 179.543 177.584 -0.085 0.000 1.181 55 A CA 1.715 53.696 52.037 -0.093 0.000 0.623 55 A CB -0.692 18.209 19.000 -0.165 0.000 0.818 55 A HN 0.576 nan 8.150 nan 0.000 0.443 56 L N -0.901 120.263 121.223 -0.097 0.000 2.027 56 L HA -0.163 4.178 4.340 0.001 0.000 0.206 56 L C 3.119 179.989 176.870 0.000 0.000 1.074 56 L CA 1.078 55.889 54.840 -0.048 0.000 0.745 56 L CB -0.630 41.423 42.059 -0.010 0.000 0.898 56 L HN 0.425 nan 8.230 nan 0.000 0.433 57 A N 0.337 123.165 122.820 0.013 0.000 1.902 57 A HA -0.219 4.102 4.320 0.001 0.000 0.217 57 A C 2.539 180.161 177.584 0.064 0.000 1.181 57 A CA 2.101 54.161 52.037 0.038 0.000 0.623 57 A CB -0.692 18.324 19.000 0.027 0.000 0.818 57 A HN 0.535 nan 8.150 nan 0.000 0.443 58 S N -0.513 115.211 115.700 0.040 0.000 2.387 58 S HA 0.040 4.510 4.470 0.001 0.000 0.226 58 S C 2.050 176.704 174.600 0.090 0.000 1.026 58 S CA 1.230 59.471 58.200 0.068 0.000 0.972 58 S CB -1.135 62.082 63.200 0.027 0.000 0.814 58 S HN 0.659 nan 8.310 nan 0.000 0.477 59 G N 2.026 110.852 108.800 0.043 0.000 2.418 59 G HA2 -0.049 3.912 3.960 0.001 0.000 0.217 59 G HA3 -0.049 3.912 3.960 0.001 0.000 0.217 59 G C 1.455 176.381 174.900 0.044 0.000 1.158 59 G CA 0.914 46.033 45.100 0.032 0.000 0.771 59 G HN 0.498 nan 8.290 nan 0.000 0.545 60 L N -1.162 120.094 121.223 0.055 0.000 2.056 60 L HA -0.041 4.300 4.340 0.001 0.000 0.207 60 L C 2.562 179.474 176.870 0.070 0.000 1.078 60 L CA 1.183 56.053 54.840 0.050 0.000 0.749 60 L CB -0.433 41.656 42.059 0.050 0.000 0.901 60 L HN 0.305 nan 8.230 nan 0.000 0.433 61 Y N 0.412 120.713 120.300 0.002 0.000 2.200 61 Y HA -0.250 4.300 4.550 0.001 0.000 0.290 61 Y C 2.756 178.661 175.900 0.008 0.000 1.137 61 Y CA 1.682 59.786 58.100 0.007 0.000 1.163 61 Y CB -0.153 38.312 38.460 0.008 0.000 0.988 61 Y HN 0.087 nan 8.280 nan 0.000 0.518 62 S N 0.887 116.624 115.700 0.062 0.000 2.359 62 S HA -0.253 4.218 4.470 0.001 0.000 0.222 62 S C 2.064 176.612 174.600 -0.086 0.000 1.038 62 S CA 1.877 60.066 58.200 -0.019 0.000 1.051 62 S CB -0.897 62.328 63.200 0.041 0.000 0.944 62 S HN 0.475 nan 8.310 nan 0.000 0.433 63 L N 1.166 122.363 121.223 -0.042 0.000 2.042 63 L HA -0.121 4.219 4.340 0.001 0.000 0.210 63 L C 2.830 179.666 176.870 -0.057 0.000 1.076 63 L CA 1.267 56.087 54.840 -0.033 0.000 0.749 63 L CB -1.323 40.731 42.059 -0.008 0.000 0.893 63 L HN 0.471 nan 8.230 nan 0.000 0.432 64 G N -0.325 108.418 108.800 -0.094 0.000 2.491 64 G HA2 -0.342 3.619 3.960 0.001 0.000 0.218 64 G HA3 -0.342 3.619 3.960 0.001 0.000 0.218 64 G C 1.727 176.525 174.900 -0.170 0.000 1.180 64 G CA 1.009 46.036 45.100 -0.122 0.000 0.774 64 G HN 0.280 nan 8.290 nan 0.000 0.562 65 R N 0.113 120.431 120.500 -0.304 0.000 2.096 65 R HA -0.039 4.302 4.340 0.001 0.000 0.235 65 R C 2.798 179.018 176.300 -0.133 0.000 1.127 65 R CA 1.546 57.486 56.100 -0.267 0.000 0.968 65 R CB -0.247 29.830 30.300 -0.371 0.000 0.861 65 R HN 0.361 nan 8.270 nan 0.000 0.440 66 S N 0.444 116.083 115.700 -0.103 0.000 2.382 66 S HA -0.117 4.353 4.470 0.001 0.000 0.228 66 S C 1.961 176.533 174.600 -0.047 0.000 1.027 66 S CA 1.069 59.228 58.200 -0.069 0.000 0.991 66 S CB -0.150 63.020 63.200 -0.050 0.000 0.823 66 S HN 0.547 nan 8.310 nan 0.000 0.469 67 A N 1.707 124.538 122.820 0.017 0.000 1.883 67 A HA 0.005 4.325 4.320 0.001 0.000 0.217 67 A C 2.357 180.006 177.584 0.108 0.000 1.186 67 A CA 1.849 53.977 52.037 0.152 0.000 0.624 67 A CB -1.543 17.554 19.000 0.162 0.000 0.822 67 A HN 0.518 nan 8.150 nan 0.000 0.444 68 G N 0.050 108.865 108.800 0.025 0.000 2.446 68 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 68 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 68 G C 1.526 176.415 174.900 -0.020 0.000 1.168 68 G CA 1.256 46.362 45.100 0.009 0.000 0.771 68 G HN 0.499 nan 8.290 nan 0.000 0.551 69 I N 0.019 120.554 120.570 -0.057 0.000 2.142 69 I HA -0.115 4.055 4.170 0.001 0.000 0.240 69 I C 2.781 178.810 176.117 -0.148 0.000 1.078 69 I CA 1.343 62.593 61.300 -0.084 0.000 1.343 69 I CB -0.180 37.768 38.000 -0.086 0.000 1.046 69 I HN 0.051 nan 8.210 nan 0.000 0.405 70 R N 1.112 121.458 120.500 -0.256 0.000 2.115 70 R HA -0.023 4.317 4.340 0.001 0.000 0.226 70 R C 0.129 176.021 176.300 -0.681 0.000 1.100 70 R CA 1.295 57.074 56.100 -0.536 0.000 0.980 70 R CB -0.299 29.543 30.300 -0.763 0.000 0.875 70 R HN 0.269 nan 8.270 nan 0.000 0.445 71 F N 0.057 119.994 119.950 -0.021 0.000 2.449 71 F HA 0.594 5.121 4.527 0.001 0.000 0.344 71 F C 0.312 176.101 175.800 -0.018 0.000 1.180 71 F CA 0.061 58.050 58.000 -0.018 0.000 1.209 71 F CB 1.688 40.677 39.000 -0.019 0.000 1.440 71 F HN 0.193 nan 8.300 nan 0.000 0.526 72 G N 0.898 109.751 108.800 0.088 0.000 2.353 72 G HA2 0.029 3.989 3.960 0.001 0.000 0.308 72 G HA3 0.029 3.989 3.960 0.001 0.000 0.308 72 G C -0.950 173.959 174.900 0.015 0.000 1.418 72 G CA -0.932 44.201 45.100 0.055 0.000 0.966 72 G HN 0.292 nan 8.290 nan 0.000 0.638 73 D N -0.290 120.118 120.400 0.014 0.000 2.629 73 D HA 0.309 4.950 4.640 0.001 0.000 0.259 73 D C 1.639 177.937 176.300 -0.004 0.000 1.305 73 D CA 0.910 54.912 54.000 0.003 0.000 0.937 73 D CB -0.821 39.983 40.800 0.007 0.000 1.055 73 D HN 2.132 nan 8.370 nan 0.000 0.471 74 G N -0.528 108.265 108.800 -0.013 0.000 2.258 74 G HA2 -0.223 3.737 3.960 0.001 0.000 0.274 74 G HA3 -0.223 3.737 3.960 0.001 0.000 0.274 74 G C 0.685 175.578 174.900 -0.011 0.000 1.021 74 G CA 0.069 45.157 45.100 -0.020 0.000 0.798 74 G HN 0.836 nan 8.290 nan 0.000 0.507 75 G N -0.124 108.674 108.800 -0.003 0.000 2.353 75 G HA2 0.405 4.365 3.960 0.001 0.000 0.239 75 G HA3 0.405 4.365 3.960 0.001 0.000 0.239 75 G C 0.060 174.957 174.900 -0.005 0.000 1.295 75 G CA 0.054 45.156 45.100 0.003 0.000 0.884 75 G HN 0.331 nan 8.290 nan 0.000 0.537 76 D N 0.555 120.959 120.400 0.006 0.000 2.488 76 D HA 0.109 4.749 4.640 0.001 0.000 0.238 76 D C 0.857 177.160 176.300 0.006 0.000 1.138 76 D CA -0.037 53.969 54.000 0.010 0.000 0.873 76 D CB 1.117 41.943 40.800 0.044 0.000 1.183 76 D HN 0.142 nan 8.370 nan 0.000 0.458 77 V N 3.840 123.735 119.914 -0.032 0.000 2.557 77 V HA -0.071 4.049 4.120 0.001 0.000 0.301 77 V C 1.807 177.948 176.094 0.077 0.000 1.026 77 V CA 0.434 62.723 62.300 -0.018 0.000 1.137 77 V CB 0.268 32.007 31.823 -0.140 0.000 0.917 77 V HN 0.494 nan 8.190 nan 0.000 0.484 78 R N 2.562 123.104 120.500 0.070 0.000 2.100 78 R HA 0.130 4.471 4.340 0.001 0.000 0.220 78 R C 0.732 177.105 176.300 0.121 0.000 1.091 78 R CA 0.593 56.748 56.100 0.092 0.000 0.986 78 R CB 0.245 30.588 30.300 0.071 0.000 0.888 78 R HN 0.814 nan 8.270 nan 0.000 0.444 79 Q N -0.253 119.616 119.800 0.116 0.000 2.617 79 Q HA 0.242 4.583 4.340 0.001 0.000 0.270 79 Q C -2.060 174.000 176.000 0.099 0.000 0.967 79 Q CA -0.436 55.449 55.803 0.137 0.000 0.887 79 Q CB 2.167 30.993 28.738 0.147 0.000 1.516 79 Q HN -0.065 nan 8.270 nan 0.000 0.395 80 V N 2.526 122.500 119.914 0.100 0.000 2.555 80 V HA 0.675 4.796 4.120 0.001 0.000 0.302 80 V C -0.622 175.455 176.094 -0.028 0.000 1.038 80 V CA -0.637 61.684 62.300 0.035 0.000 0.887 80 V CB 1.755 33.603 31.823 0.042 0.000 0.991 80 V HN 0.573 nan 8.190 nan 0.000 0.434 81 V N 4.880 124.727 119.914 -0.111 0.000 2.531 81 V HA 0.501 4.621 4.120 0.001 0.000 0.301 81 V C -0.345 175.613 176.094 -0.226 0.000 1.034 81 V CA -0.639 61.485 62.300 -0.294 0.000 0.865 81 V CB 2.016 33.596 31.823 -0.405 0.000 0.995 81 V HN 0.606 nan 8.190 nan 0.000 0.424 82 V N 3.803 123.573 119.914 -0.240 0.000 2.398 82 V HA 0.432 4.553 4.120 0.001 0.000 0.286 82 V C 0.081 176.071 176.094 -0.174 0.000 1.026 82 V CA -0.501 61.708 62.300 -0.152 0.000 0.868 82 V CB 1.720 33.489 31.823 -0.091 0.000 0.982 82 V HN 0.946 nan 8.190 nan 0.000 0.443 83 E N 5.172 125.297 120.200 -0.125 0.000 2.092 83 E HA 0.513 4.864 4.350 0.001 0.000 0.271 83 E C -1.173 175.390 176.600 -0.063 0.000 0.919 83 E CA -0.416 55.922 56.400 -0.103 0.000 0.760 83 E CB 1.063 30.710 29.700 -0.088 0.000 1.106 83 E HN 0.594 nan 8.360 nan 0.000 0.408 84 L N 2.746 123.940 121.223 -0.050 0.000 2.440 84 L HA 0.226 4.567 4.340 0.001 0.000 0.262 84 L C 1.573 178.430 176.870 -0.023 0.000 1.072 84 L CA -0.827 53.996 54.840 -0.030 0.000 0.798 84 L CB 0.684 42.731 42.059 -0.020 0.000 1.307 84 L HN 0.632 nan 8.230 nan 0.000 0.475 85 D N -0.710 119.680 120.400 -0.016 0.000 2.123 85 D HA -0.188 4.453 4.640 0.001 0.000 0.196 85 D C 1.393 177.687 176.300 -0.010 0.000 0.992 85 D CA 1.915 55.908 54.000 -0.013 0.000 0.833 85 D CB -0.321 40.472 40.800 -0.011 0.000 0.954 85 D HN 0.496 nan 8.370 nan 0.000 0.455 86 S N -2.713 112.984 115.700 -0.005 0.000 2.559 86 S HA 0.317 4.788 4.470 0.001 0.000 0.226 86 S C 0.624 175.230 174.600 0.009 0.000 1.000 86 S CA -0.040 58.160 58.200 0.001 0.000 0.948 86 S CB 0.466 63.668 63.200 0.004 0.000 0.870 86 S HN 0.416 nan 8.310 nan 0.000 0.497 87 T N 0.407 114.965 114.554 0.007 0.000 2.677 87 T HA 0.616 4.967 4.350 0.001 0.000 0.305 87 T C -2.418 172.285 174.700 0.005 0.000 1.569 87 T CA -0.634 61.480 62.100 0.024 0.000 0.984 87 T CB 0.690 69.581 68.868 0.038 0.000 1.629 87 T HN 0.117 nan 8.240 nan 0.000 0.494 88 L N 1.756 122.996 121.223 0.028 0.000 2.370 88 L HA 0.817 5.158 4.340 0.001 0.000 0.266 88 L C -1.164 175.686 176.870 -0.034 0.000 1.002 88 L CA -0.787 54.013 54.840 -0.068 0.000 0.818 88 L CB 1.832 43.815 42.059 -0.126 0.000 1.325 88 L HN 0.538 nan 8.230 nan 0.000 0.418 89 L N 2.369 123.496 121.223 -0.161 0.000 2.319 89 L HA 0.624 4.965 4.340 0.001 0.000 0.281 89 L C -1.434 175.318 176.870 -0.197 0.000 1.005 89 L CA -0.001 54.805 54.840 -0.057 0.000 0.828 89 L CB 0.694 42.737 42.059 -0.027 0.000 1.227 89 L HN 0.286 nan 8.230 nan 0.000 0.415 90 F N 4.621 124.582 119.950 0.018 0.000 2.436 90 F HA 0.685 5.213 4.527 0.001 0.000 0.340 90 F C -0.063 175.751 175.800 0.023 0.000 1.113 90 F CA -0.744 57.267 58.000 0.019 0.000 1.022 90 F CB 1.975 40.981 39.000 0.012 0.000 1.128 90 F HN 0.107 nan 8.300 nan 0.000 0.466 91 V N 2.670 122.696 119.914 0.186 0.000 2.525 91 V HA 0.592 4.713 4.120 0.001 0.000 0.299 91 V C -0.650 175.539 176.094 0.158 0.000 1.034 91 V CA -0.675 61.709 62.300 0.139 0.000 0.863 91 V CB 1.637 33.533 31.823 0.121 0.000 0.999 91 V HN 0.845 nan 8.190 nan 0.000 0.423 92 S N 2.104 117.867 115.700 0.105 0.000 2.667 92 S HA 0.696 5.167 4.470 0.001 0.000 0.292 92 S C -0.183 174.400 174.600 -0.028 0.000 1.126 92 S CA -0.853 57.409 58.200 0.103 0.000 0.881 92 S CB 1.779 65.034 63.200 0.091 0.000 1.132 92 S HN 0.608 nan 8.310 nan 0.000 0.492 93 T N 0.947 115.486 114.554 -0.024 0.000 2.903 93 T HA 0.508 4.859 4.350 0.001 0.000 0.314 93 T C 0.753 175.394 174.700 -0.098 0.000 1.078 93 T CA -0.026 61.971 62.100 -0.172 0.000 1.114 93 T CB 0.675 69.517 68.868 -0.043 0.000 0.987 93 T HN 1.140 nan 8.240 nan 0.000 0.548 94 A N 0.910 123.656 122.820 -0.122 0.000 2.616 94 A HA 0.717 5.038 4.320 0.001 0.000 0.294 94 A C 0.862 178.413 177.584 -0.054 0.000 1.091 94 A CA 0.150 52.141 52.037 -0.076 0.000 0.971 94 A CB -0.362 18.585 19.000 -0.088 0.000 1.222 94 A HN 1.630 nan 8.150 nan 0.000 0.521 95 G N -0.296 108.477 108.800 -0.045 0.000 2.479 95 G HA2 0.291 4.251 3.960 0.001 0.000 0.686 95 G HA3 0.291 4.251 3.960 0.001 0.000 0.686 95 G C -0.140 174.744 174.900 -0.028 0.000 1.295 95 G CA -0.419 44.668 45.100 -0.022 0.000 0.922 95 G HN 1.473 nan 8.290 nan 0.000 0.582 96 S N -0.227 115.469 115.700 -0.006 0.000 2.546 96 S HA 0.471 4.941 4.470 0.001 0.000 0.290 96 S C 1.748 176.340 174.600 -0.013 0.000 1.290 96 S CA 1.152 59.352 58.200 -0.001 0.000 1.069 96 S CB 1.093 64.300 63.200 0.012 0.000 0.846 96 S HN 2.817 nan 8.310 nan 0.000 0.495 97 G N 2.418 111.208 108.800 -0.018 0.000 2.189 97 G HA2 -0.224 3.736 3.960 0.001 0.000 0.267 97 G HA3 -0.224 3.736 3.960 0.001 0.000 0.267 97 G C 0.129 174.992 174.900 -0.062 0.000 0.975 97 G CA 0.321 45.406 45.100 -0.025 0.000 0.644 97 G HN 1.141 nan 8.290 nan 0.000 0.537 98 T N -0.261 114.232 114.554 -0.102 0.000 2.909 98 T HA 0.644 4.995 4.350 0.001 0.000 0.299 98 T C -0.101 174.473 174.700 -0.209 0.000 1.073 98 T CA 0.050 62.075 62.100 -0.124 0.000 0.999 98 T CB 2.543 71.361 68.868 -0.082 0.000 1.098 98 T HN 1.499 nan 8.240 nan 0.000 0.477 99 C N 1.946 121.126 119.300 -0.200 0.000 3.173 99 C HA 0.913 5.373 4.460 0.001 0.000 0.310 99 C C -1.631 173.283 174.990 -0.126 0.000 1.306 99 C CA -1.042 57.840 59.018 -0.227 0.000 1.426 99 C CB 0.464 27.974 27.740 -0.382 0.000 1.800 99 C HN 0.937 nan 8.230 nan 0.000 0.470 100 L N 2.711 123.879 121.223 -0.091 0.000 2.322 100 L HA 0.842 5.183 4.340 0.001 0.000 0.281 100 L C -0.008 176.858 176.870 -0.006 0.000 1.014 100 L CA -0.312 54.498 54.840 -0.050 0.000 0.815 100 L CB 1.385 43.416 42.059 -0.046 0.000 1.247 100 L HN 1.281 nan 8.230 nan 0.000 0.421 101 A N 5.117 127.942 122.820 0.009 0.000 2.335 101 A HA 0.787 5.107 4.320 0.001 0.000 0.304 101 A C -1.478 176.145 177.584 0.065 0.000 1.118 101 A CA -0.509 51.558 52.037 0.049 0.000 0.757 101 A CB 1.376 20.399 19.000 0.038 0.000 1.188 101 A HN 0.509 nan 8.150 nan 0.000 0.460 102 V N 3.934 123.920 119.914 0.119 0.000 2.487 102 V HA 0.376 4.497 4.120 0.001 0.000 0.298 102 V C -0.312 175.896 176.094 0.191 0.000 1.028 102 V CA -0.356 62.017 62.300 0.122 0.000 0.860 102 V CB 1.573 33.441 31.823 0.076 0.000 0.991 102 V HN 0.816 nan 8.190 nan 0.000 0.427 103 L N 4.535 125.840 121.223 0.136 0.000 2.275 103 L HA 0.849 5.190 4.340 0.001 0.000 0.288 103 L C 0.216 177.177 176.870 0.151 0.000 1.046 103 L CA -0.104 54.820 54.840 0.140 0.000 0.805 103 L CB 1.489 43.600 42.059 0.086 0.000 1.193 103 L HN 0.809 nan 8.230 nan 0.000 0.426 104 A N 2.635 125.576 122.820 0.202 0.000 2.520 104 A HA 0.722 5.042 4.320 0.001 0.000 0.298 104 A C -0.160 177.526 177.584 0.170 0.000 1.051 104 A CA -0.339 51.805 52.037 0.179 0.000 0.690 104 A CB 1.423 20.524 19.000 0.169 0.000 1.281 104 A HN 0.708 nan 8.150 nan 0.000 0.402 105 G N 0.045 108.927 108.800 0.136 0.000 2.594 105 G HA2 0.368 4.328 3.960 0.001 0.000 0.243 105 G HA3 0.368 4.328 3.960 0.001 0.000 0.243 105 G C 0.635 175.569 174.900 0.057 0.000 1.229 105 G CA -0.284 44.865 45.100 0.083 0.000 0.843 105 G HN 0.918 nan 8.290 nan 0.000 0.578 106 R N 0.055 120.566 120.500 0.018 0.000 2.200 106 R HA -0.104 4.236 4.340 0.001 0.000 0.234 106 R C 2.288 178.560 176.300 -0.046 0.000 1.127 106 R CA 1.652 57.756 56.100 0.007 0.000 0.989 106 R CB 0.120 30.414 30.300 -0.011 0.000 0.869 106 R HN 0.724 nan 8.270 nan 0.000 0.459 107 E N -0.043 120.067 120.200 -0.151 0.000 2.511 107 E HA -0.002 4.348 4.350 0.001 0.000 0.196 107 E C -0.042 176.453 176.600 -0.176 0.000 1.066 107 E CA 0.420 56.663 56.400 -0.263 0.000 0.871 107 E CB -0.062 29.280 29.700 -0.596 0.000 0.863 107 E HN 0.247 nan 8.360 nan 0.000 0.520 108 A N 2.138 124.936 122.820 -0.037 0.000 2.440 108 A HA 0.031 4.351 4.320 0.001 0.000 0.251 108 A C -0.034 177.548 177.584 -0.004 0.000 1.089 108 A CA -0.331 51.738 52.037 0.053 0.000 0.779 108 A CB 0.232 19.271 19.000 0.065 0.000 1.022 108 A HN 0.023 nan 8.150 nan 0.000 0.492 109 D N 2.647 123.038 120.400 -0.014 0.000 2.363 109 D HA 0.313 4.953 4.640 0.001 0.000 0.263 109 D C 1.095 177.318 176.300 -0.127 0.000 1.258 109 D CA 0.755 54.719 54.000 -0.060 0.000 0.907 109 D CB 0.954 41.719 40.800 -0.058 0.000 1.107 109 D HN 0.481 nan 8.370 nan 0.000 0.495 110 A N 4.005 126.755 122.820 -0.116 0.000 2.067 110 A HA 0.108 4.428 4.320 0.001 0.000 0.217 110 A C 2.054 179.499 177.584 -0.231 0.000 1.156 110 A CA 1.230 53.170 52.037 -0.161 0.000 0.683 110 A CB -0.201 18.777 19.000 -0.037 0.000 0.808 110 A HN 0.617 nan 8.150 nan 0.000 0.455 111 A N -0.367 122.302 122.820 -0.252 0.000 1.898 111 A HA 0.008 4.328 4.320 0.001 0.000 0.216 111 A C 2.156 179.239 177.584 -0.836 0.000 1.181 111 A CA 1.756 53.529 52.037 -0.439 0.000 0.620 111 A CB -0.806 17.990 19.000 -0.340 0.000 0.819 111 A HN 0.347 nan 8.150 nan 0.000 0.442 112 V N -0.082 119.486 119.914 -0.577 0.000 2.427 112 V HA -0.192 3.928 4.120 0.001 0.000 0.248 112 V C 2.454 178.355 176.094 -0.322 0.000 1.051 112 V CA 1.608 63.620 62.300 -0.479 0.000 1.048 112 V CB -0.625 31.082 31.823 -0.193 0.000 0.666 112 V HN 0.590 nan 8.190 nan 0.000 0.456 113 L N 0.226 121.270 121.223 -0.297 0.000 2.083 113 L HA -0.098 4.243 4.340 0.001 0.000 0.209 113 L C 2.437 179.151 176.870 -0.260 0.000 1.083 113 L CA 1.802 56.471 54.840 -0.284 0.000 0.752 113 L CB -0.818 40.990 42.059 -0.418 0.000 0.899 113 L HN 0.464 nan 8.230 nan 0.000 0.433 114 G N -0.947 107.686 108.800 -0.279 0.000 2.421 114 G HA2 -0.311 3.650 3.960 0.001 0.000 0.216 114 G HA3 -0.311 3.650 3.960 0.001 0.000 0.216 114 G C 1.201 176.094 174.900 -0.013 0.000 1.171 114 G CA 0.735 45.742 45.100 -0.154 0.000 0.775 114 G HN 0.283 nan 8.290 nan 0.000 0.543 115 Y N 1.383 121.653 120.300 -0.050 0.000 2.097 115 Y HA 0.010 4.560 4.550 0.001 0.000 0.282 115 Y C 2.056 177.932 175.900 -0.041 0.000 1.152 115 Y CA 0.068 58.147 58.100 -0.035 0.000 1.136 115 Y CB -1.035 37.409 38.460 -0.026 0.000 0.975 115 Y HN 0.127 nan 8.280 nan 0.000 0.498 121 V N 1.254 121.150 119.914 -0.030 0.000 2.287 121 V HA -0.302 3.819 4.120 0.001 0.000 0.248 121 V C 2.227 178.319 176.094 -0.003 0.000 1.053 121 V CA 2.569 64.856 62.300 -0.023 0.000 1.027 121 V CB -0.583 31.232 31.823 -0.012 0.000 0.646 121 V HN 0.347 nan 8.190 nan 0.000 0.447 122 K N -0.038 120.367 120.400 0.008 0.000 2.147 122 K HA -0.122 4.199 4.320 0.001 0.000 0.205 122 K C 2.274 178.896 176.600 0.037 0.000 1.049 122 K CA 1.630 57.929 56.287 0.021 0.000 0.936 122 K CB -0.249 32.263 32.500 0.020 0.000 0.722 122 K HN 0.390 nan 8.250 nan 0.000 0.446 123 S N 0.432 116.154 115.700 0.037 0.000 2.436 123 S HA -0.035 4.435 4.470 0.001 0.000 0.228 123 S C 1.917 176.592 174.600 0.124 0.000 1.014 123 S CA 0.451 58.700 58.200 0.082 0.000 0.950 123 S CB 0.132 63.376 63.200 0.073 0.000 0.784 123 S HN 0.025 nan 8.310 nan 0.000 0.504 124 V N 2.115 122.052 119.914 0.039 0.000 2.626 124 V HA -0.112 4.008 4.120 0.001 0.000 0.252 124 V C 2.462 178.643 176.094 0.145 0.000 1.067 124 V CA 1.444 63.768 62.300 0.040 0.000 1.081 124 V CB -0.578 31.209 31.823 -0.059 0.000 0.686 124 V HN 0.396 nan 8.190 nan 0.000 0.468 125 R N 0.764 121.318 120.500 0.090 0.000 2.103 125 R HA -0.175 4.165 4.340 0.001 0.000 0.242 125 R C -0.302 176.037 176.300 0.064 0.000 1.142 125 R CA 2.128 58.266 56.100 0.063 0.000 0.960 125 R CB -1.240 29.083 30.300 0.037 0.000 0.858 125 R HN 0.438 nan 8.270 nan 0.000 0.439 126 P HA -0.097 nan 4.420 nan 0.000 0.226 126 P C 0.102 177.328 177.300 -0.122 0.000 1.153 126 P CA 1.192 64.252 63.100 -0.067 0.000 0.777 126 P CB -0.028 31.571 31.700 -0.169 0.000 0.794 127 Y N -1.520 118.761 120.300 -0.032 0.000 2.523 127 Y HA 0.105 4.656 4.550 0.001 0.000 0.279 127 Y C 1.508 177.420 175.900 0.020 0.000 1.139 127 Y CA -0.274 57.802 58.100 -0.039 0.000 1.296 127 Y CB -0.267 38.117 38.460 -0.128 0.000 1.045 127 Y HN -0.131 nan 8.280 nan 0.000 0.538 130 T N 0.000 114.591 114.554 0.062 0.000 3.816 130 T HA 0.000 4.350 4.350 0.001 0.000 0.228 130 T CA 0.000 62.157 62.100 0.096 0.000 1.349 130 T CB 0.000 68.915 68.868 0.079 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658