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_C DATA FIRST_RESID 11 DATA SEQUENCE SDLDWLXSGL VQRVPHTTSA VLLSCDGLVK SVHGLDPDSA DHXAALASGL DATA SEQUENCE YSLGRSAGIR FGDGGDVRQV VVELDSTLLF VSTAGSGTCL AVLAGREADA DATA SEQUENCE AVLGYEXAXL VKSVRPYLXT 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.600 174.600 0.000 0.000 1.055 11 S CA 0.000 58.224 58.200 0.040 0.000 1.107 11 S CB 0.000 63.229 63.200 0.048 0.000 0.593 12 D N 3.180 123.608 120.400 0.048 0.000 2.422 12 D HA 0.295 4.942 4.640 0.013 0.000 0.227 12 D C 0.347 176.701 176.300 0.089 0.000 1.190 12 D CA -0.341 53.699 54.000 0.067 0.000 0.905 12 D CB 0.646 41.504 40.800 0.096 0.000 1.034 12 D HN 0.516 nan 8.370 nan 0.000 0.507 13 L N 1.827 122.997 121.223 -0.087 0.000 2.910 13 L HA 0.105 4.453 4.340 0.013 0.000 0.252 13 L C 0.963 177.607 176.870 -0.377 0.000 1.195 13 L CA -0.351 54.272 54.840 -0.361 0.000 1.003 13 L CB 0.313 42.078 42.059 -0.491 0.000 1.328 13 L HN 0.162 nan 8.230 nan 0.000 0.540 14 D N 0.973 121.325 120.400 -0.081 0.000 2.218 14 D HA -0.197 4.451 4.640 0.013 0.000 0.204 14 D C 1.966 178.235 176.300 -0.051 0.000 0.976 14 D CA 1.038 55.018 54.000 -0.034 0.000 0.853 14 D CB 0.023 40.865 40.800 0.071 0.000 0.939 14 D HN 0.543 nan 8.370 nan 0.000 0.481 15 W N 1.020 122.280 121.300 -0.067 0.000 2.425 15 W HA 0.048 4.716 4.660 0.014 0.000 0.277 15 W C 0.527 176.998 176.519 -0.080 0.000 1.231 15 W CA -0.086 57.214 57.345 -0.076 0.000 1.248 15 W CB -1.042 28.384 29.460 -0.055 0.000 1.117 15 W HN -0.082 nan 8.180 nan 0.000 0.568 19 G N 2.675 111.396 108.800 -0.132 0.000 2.476 19 G HA2 -0.208 3.760 3.960 0.013 0.000 0.218 19 G HA3 -0.208 3.760 3.960 0.013 0.000 0.218 19 G C 1.373 176.235 174.900 -0.063 0.000 1.164 19 G CA 1.570 46.634 45.100 -0.059 0.000 0.768 19 G HN 0.361 nan 8.290 nan 0.000 0.560 20 L N 0.946 122.119 121.223 -0.082 0.000 1.970 20 L HA -0.084 4.264 4.340 0.013 0.000 0.212 20 L C 3.011 179.850 176.870 -0.052 0.000 1.071 20 L CA 1.771 56.570 54.840 -0.067 0.000 0.751 20 L CB -0.939 41.074 42.059 -0.077 0.000 0.889 20 L HN 0.113 nan 8.230 nan 0.000 0.432 21 V N -0.224 119.669 119.914 -0.036 0.000 2.332 21 V HA -0.353 3.775 4.120 0.013 0.000 0.248 21 V C 2.623 178.710 176.094 -0.012 0.000 1.055 21 V CA 2.102 64.407 62.300 0.009 0.000 1.038 21 V CB -0.822 31.078 31.823 0.129 0.000 0.651 21 V HN 0.584 nan 8.190 nan 0.000 0.450 22 Q N -0.369 119.407 119.800 -0.039 0.000 2.096 22 Q HA -0.205 4.143 4.340 0.013 0.000 0.204 22 Q C 2.446 178.431 176.000 -0.026 0.000 0.982 22 Q CA 1.620 57.403 55.803 -0.033 0.000 0.850 22 Q CB -0.239 28.473 28.738 -0.043 0.000 0.901 22 Q HN 0.569 nan 8.270 nan 0.000 0.422 23 R N -0.096 120.389 120.500 -0.026 0.000 2.236 23 R HA 0.039 4.387 4.340 0.013 0.000 0.208 23 R C -0.075 176.206 176.300 -0.032 0.000 1.036 23 R CA 0.341 56.430 56.100 -0.018 0.000 1.001 23 R CB 0.528 30.826 30.300 -0.004 0.000 0.896 23 R HN 0.005 nan 8.270 nan 0.000 0.464 24 V N 3.133 123.020 119.914 -0.046 0.000 2.293 24 V HA 0.234 4.362 4.120 0.013 0.000 0.275 24 V C -2.329 173.745 176.094 -0.032 0.000 1.021 24 V CA -2.398 59.867 62.300 -0.058 0.000 0.815 24 V CB 1.239 33.003 31.823 -0.098 0.000 1.025 24 V HN -0.074 nan 8.190 nan 0.000 0.448 25 P HA -0.022 nan 4.420 nan 0.000 0.261 25 P C 0.516 177.831 177.300 0.026 0.000 1.165 25 P CA 0.980 64.041 63.100 -0.066 0.000 0.759 25 P CB -0.000 31.703 31.700 0.005 0.000 0.772 26 H N -1.622 117.446 119.070 -0.003 0.000 3.636 26 H HA -0.115 4.448 4.556 0.013 0.000 0.179 26 H C -0.117 175.217 175.328 0.010 0.000 0.968 26 H CA 1.008 57.059 56.048 0.005 0.000 1.220 26 H CB -2.135 27.631 29.762 0.006 0.000 1.023 26 H HN 0.385 nan 8.280 nan 0.000 0.366 27 T N 1.156 115.752 114.554 0.070 0.000 2.897 27 T HA 0.316 4.673 4.350 0.013 0.000 0.294 27 T C 1.628 176.356 174.700 0.048 0.000 1.004 27 T CA 0.544 62.675 62.100 0.053 0.000 1.106 27 T CB 1.938 70.814 68.868 0.014 0.000 0.949 27 T HN 0.488 nan 8.240 nan 0.000 0.520 28 T N -1.791 112.794 114.554 0.051 0.000 2.987 28 T HA 0.305 4.663 4.350 0.013 0.000 0.248 28 T C 0.699 175.412 174.700 0.022 0.000 0.997 28 T CA 0.148 62.269 62.100 0.034 0.000 1.013 28 T CB 0.239 69.122 68.868 0.026 0.000 1.077 28 T HN 0.689 nan 8.240 nan 0.000 0.483 29 S N -0.005 115.715 115.700 0.033 0.000 2.588 29 S HA 0.823 5.301 4.470 0.013 0.000 0.269 29 S C -1.532 173.092 174.600 0.039 0.000 1.157 29 S CA -0.634 57.580 58.200 0.022 0.000 0.824 29 S CB 1.601 64.790 63.200 -0.019 0.000 1.126 29 S HN 1.065 nan 8.310 nan 0.000 0.464 30 A N 0.800 123.643 122.820 0.039 0.000 2.427 30 A HA 0.790 5.118 4.320 0.013 0.000 0.298 30 A C -1.406 176.182 177.584 0.006 0.000 1.036 30 A CA -0.748 51.302 52.037 0.021 0.000 0.701 30 A CB 1.665 20.671 19.000 0.010 0.000 1.250 30 A HN 1.284 nan 8.150 nan 0.000 0.412 31 V N 2.772 122.681 119.914 -0.008 0.000 2.577 31 V HA 0.483 4.611 4.120 0.013 0.000 0.303 31 V C -0.848 175.223 176.094 -0.039 0.000 1.042 31 V CA -0.460 61.828 62.300 -0.020 0.000 0.872 31 V CB 1.566 33.382 31.823 -0.011 0.000 0.998 31 V HN 0.885 nan 8.190 nan 0.000 0.423 32 L N 7.219 128.408 121.223 -0.057 0.000 2.289 32 L HA 0.839 5.186 4.340 0.013 0.000 0.285 32 L C -0.652 176.180 176.870 -0.063 0.000 1.049 32 L CA 0.163 54.960 54.840 -0.072 0.000 0.804 32 L CB 1.199 43.200 42.059 -0.097 0.000 1.195 32 L HN 0.679 nan 8.230 nan 0.000 0.428 33 L N 2.173 123.355 121.223 -0.068 0.000 2.393 33 L HA 0.845 5.193 4.340 0.013 0.000 0.260 33 L C -0.136 176.692 176.870 -0.070 0.000 1.002 33 L CA -0.720 54.085 54.840 -0.059 0.000 0.818 33 L CB 1.799 43.828 42.059 -0.049 0.000 1.369 33 L HN 0.603 nan 8.230 nan 0.000 0.412 34 S N -0.633 115.036 115.700 -0.053 0.000 2.603 34 S HA 0.212 4.689 4.470 0.013 0.000 0.268 34 S C 0.852 175.421 174.600 -0.053 0.000 1.317 34 S CA -0.432 57.738 58.200 -0.050 0.000 1.012 34 S CB 1.236 64.419 63.200 -0.029 0.000 0.926 34 S HN 0.812 nan 8.310 nan 0.000 0.539 35 C N 1.286 120.555 119.300 -0.051 0.000 2.456 35 C HA 0.009 4.477 4.460 0.013 0.000 0.279 35 C C 1.972 176.975 174.990 0.021 0.000 1.427 35 C CA 0.703 59.704 59.018 -0.029 0.000 1.778 35 C CB -1.655 26.086 27.740 0.001 0.000 1.842 35 C HN 1.016 nan 8.230 nan 0.000 0.531 36 D N -0.155 120.251 120.400 0.010 0.000 2.349 36 D HA 0.174 4.822 4.640 0.013 0.000 0.224 36 D C 1.416 177.720 176.300 0.007 0.000 1.029 36 D CA 1.013 55.022 54.000 0.015 0.000 0.879 36 D CB -0.433 40.373 40.800 0.009 0.000 0.906 36 D HN 0.444 nan 8.370 nan 0.000 0.528 37 G N -0.146 108.652 108.800 -0.002 0.000 2.138 37 G HA2 -0.181 3.786 3.960 0.013 0.000 0.193 37 G HA3 -0.181 3.786 3.960 0.013 0.000 0.193 37 G C -0.238 174.650 174.900 -0.020 0.000 0.998 37 G CA -0.091 45.005 45.100 -0.007 0.000 0.668 37 G HN 0.344 nan 8.290 nan 0.000 0.516 38 L N 0.780 121.989 121.223 -0.023 0.000 2.322 38 L HA 0.616 4.964 4.340 0.013 0.000 0.279 38 L C 0.899 177.751 176.870 -0.031 0.000 1.036 38 L CA -1.302 53.521 54.840 -0.028 0.000 0.807 38 L CB 1.868 43.913 42.059 -0.023 0.000 1.226 38 L HN -0.075 nan 8.230 nan 0.000 0.433 39 V N 3.500 123.394 119.914 -0.032 0.000 2.572 39 V HA 0.045 4.173 4.120 0.013 0.000 0.291 39 V C 0.788 176.863 176.094 -0.032 0.000 1.039 39 V CA 0.263 62.544 62.300 -0.032 0.000 1.055 39 V CB 1.096 32.901 31.823 -0.030 0.000 0.969 39 V HN 0.783 nan 8.190 nan 0.000 0.482 40 K N 2.079 122.456 120.400 -0.038 0.000 2.329 40 K HA 0.291 4.619 4.320 0.013 0.000 0.198 40 K C 0.220 176.791 176.600 -0.048 0.000 1.085 40 K CA 0.306 56.569 56.287 -0.041 0.000 0.961 40 K CB 0.632 33.102 32.500 -0.049 0.000 0.971 40 K HN 0.647 nan 8.250 nan 0.000 0.502 41 S N -0.060 115.607 115.700 -0.056 0.000 2.570 41 S HA 0.554 5.032 4.470 0.013 0.000 0.270 41 S C -1.512 173.063 174.600 -0.040 0.000 1.149 41 S CA -0.867 57.299 58.200 -0.057 0.000 0.837 41 S CB 2.637 65.774 63.200 -0.105 0.000 1.124 41 S HN -0.114 nan 8.310 nan 0.000 0.465 42 V N 1.856 121.760 119.914 -0.016 0.000 2.891 42 V HA 0.492 4.620 4.120 0.013 0.000 0.304 42 V C -1.500 174.631 176.094 0.061 0.000 1.171 42 V CA -0.647 61.656 62.300 0.004 0.000 0.943 42 V CB 2.011 33.830 31.823 -0.007 0.000 1.037 42 V HN 1.007 nan 8.190 nan 0.000 0.427 43 H N 1.622 120.671 119.070 -0.036 0.000 2.589 43 H HA 0.691 5.255 4.556 0.013 0.000 0.351 43 H C 0.563 175.883 175.328 -0.012 0.000 1.074 43 H CA 0.815 56.850 56.048 -0.022 0.000 1.203 43 H CB 1.849 31.596 29.762 -0.026 0.000 1.558 43 H HN 1.068 nan 8.280 nan 0.000 0.522 44 G N 3.404 111.783 108.800 -0.702 0.000 2.195 44 G HA2 -0.180 3.788 3.960 0.013 0.000 0.224 44 G HA3 -0.180 3.788 3.960 0.013 0.000 0.224 44 G C -0.603 174.168 174.900 -0.215 0.000 0.990 44 G CA 0.118 44.911 45.100 -0.510 0.000 0.639 44 G HN 0.608 nan 8.290 nan 0.000 0.514 45 L N 1.886 123.022 121.223 -0.144 0.000 2.370 45 L HA 0.454 4.802 4.340 0.013 0.000 0.266 45 L C 0.134 176.971 176.870 -0.055 0.000 1.002 45 L CA -1.163 53.635 54.840 -0.071 0.000 0.818 45 L CB 1.692 43.730 42.059 -0.035 0.000 1.325 45 L HN 0.377 nan 8.230 nan 0.000 0.418 46 D N 1.268 121.649 120.400 -0.032 0.000 2.361 46 D HA 0.072 4.720 4.640 0.013 0.000 0.239 46 D C -2.179 174.117 176.300 -0.006 0.000 1.200 46 D CA -1.259 52.731 54.000 -0.017 0.000 0.915 46 D CB 1.168 41.964 40.800 -0.007 0.000 1.170 46 D HN 0.189 nan 8.370 nan 0.000 0.444 47 P HA -0.184 nan 4.420 nan 0.000 0.214 47 P C 1.006 178.305 177.300 -0.002 0.000 1.163 47 P CA 1.577 64.674 63.100 -0.005 0.000 0.889 47 P CB 0.020 31.717 31.700 -0.005 0.000 0.790 48 D N -1.294 119.114 120.400 0.013 0.000 2.117 48 D HA -0.128 4.520 4.640 0.013 0.000 0.197 48 D C 1.844 178.206 176.300 0.104 0.000 0.987 48 D CA 1.478 55.498 54.000 0.034 0.000 0.829 48 D CB -0.381 40.458 40.800 0.064 0.000 0.961 48 D HN -0.047 nan 8.370 nan 0.000 0.460 49 S N -0.299 115.461 115.700 0.100 0.000 2.368 49 S HA -0.167 4.311 4.470 0.013 0.000 0.225 49 S C 2.123 176.773 174.600 0.083 0.000 1.030 49 S CA 1.056 59.325 58.200 0.115 0.000 0.999 49 S CB -0.533 62.697 63.200 0.049 0.000 0.844 49 S HN 0.472 nan 8.310 nan 0.000 0.459 50 A N 2.054 124.893 122.820 0.031 0.000 1.940 50 A HA -0.191 4.136 4.320 0.013 0.000 0.219 50 A C 1.797 179.379 177.584 -0.004 0.000 1.176 50 A CA 1.784 53.827 52.037 0.010 0.000 0.631 50 A CB -0.673 18.322 19.000 -0.009 0.000 0.814 50 A HN 0.365 nan 8.150 nan 0.000 0.446 51 D N -0.674 119.704 120.400 -0.037 0.000 2.117 51 D HA -0.049 4.598 4.640 0.013 0.000 0.197 51 D C 0.827 177.059 176.300 -0.112 0.000 0.987 51 D CA 0.949 54.887 54.000 -0.104 0.000 0.829 51 D CB -0.496 40.191 40.800 -0.188 0.000 0.961 51 D HN 0.688 nan 8.370 nan 0.000 0.460 55 A N 0.344 123.171 122.820 0.011 0.000 1.883 55 A HA 0.049 4.377 4.320 0.013 0.000 0.217 55 A C 2.070 179.677 177.584 0.039 0.000 1.186 55 A CA 2.083 54.132 52.037 0.020 0.000 0.624 55 A CB -0.703 18.310 19.000 0.021 0.000 0.822 55 A HN 1.333 nan 8.150 nan 0.000 0.444 56 L N -0.179 121.074 121.223 0.051 0.000 1.994 56 L HA -0.070 4.278 4.340 0.013 0.000 0.208 56 L C 2.632 179.530 176.870 0.048 0.000 1.071 56 L CA 2.532 57.401 54.840 0.049 0.000 0.745 56 L CB -0.994 41.094 42.059 0.048 0.000 0.892 56 L HN 0.334 nan 8.230 nan 0.000 0.431 57 A N -0.710 122.137 122.820 0.045 0.000 1.933 57 A HA -0.208 4.120 4.320 0.013 0.000 0.218 57 A C 2.451 180.083 177.584 0.080 0.000 1.175 57 A CA 2.173 54.242 52.037 0.054 0.000 0.628 57 A CB -1.161 17.859 19.000 0.034 0.000 0.814 57 A HN 0.712 nan 8.150 nan 0.000 0.444 58 S N -0.548 115.189 115.700 0.062 0.000 2.406 58 S HA 0.062 4.540 4.470 0.013 0.000 0.228 58 S C 1.992 176.663 174.600 0.118 0.000 1.020 58 S CA 1.142 59.396 58.200 0.090 0.000 0.965 58 S CB -0.978 62.250 63.200 0.047 0.000 0.798 58 S HN 0.641 nan 8.310 nan 0.000 0.488 59 G N 2.300 111.148 108.800 0.080 0.000 2.433 59 G HA2 -0.062 3.906 3.960 0.013 0.000 0.216 59 G HA3 -0.062 3.906 3.960 0.013 0.000 0.216 59 G C 1.431 176.373 174.900 0.070 0.000 1.186 59 G CA 0.935 46.074 45.100 0.065 0.000 0.779 59 G HN 0.492 nan 8.290 nan 0.000 0.543 60 L N -1.086 120.183 121.223 0.076 0.000 2.042 60 L HA -0.105 4.243 4.340 0.013 0.000 0.210 60 L C 2.584 179.504 176.870 0.083 0.000 1.076 60 L CA 1.375 56.255 54.840 0.065 0.000 0.749 60 L CB -0.491 41.605 42.059 0.063 0.000 0.893 60 L HN 0.282 nan 8.230 nan 0.000 0.432 61 Y N 0.647 120.955 120.300 0.013 0.000 2.114 61 Y HA -0.305 4.254 4.550 0.016 0.000 0.284 61 Y C 2.836 178.746 175.900 0.017 0.000 1.143 61 Y CA 1.928 60.037 58.100 0.016 0.000 1.135 61 Y CB -0.219 38.251 38.460 0.016 0.000 0.980 61 Y HN 0.133 nan 8.280 nan 0.000 0.499 62 S N 0.551 116.288 115.700 0.061 0.000 2.356 62 S HA -0.205 4.273 4.470 0.013 0.000 0.223 62 S C 2.117 176.675 174.600 -0.070 0.000 1.032 62 S CA 1.584 59.771 58.200 -0.021 0.000 1.005 62 S CB -0.758 62.467 63.200 0.041 0.000 0.867 62 S HN 0.444 nan 8.310 nan 0.000 0.449 63 L N 1.215 122.420 121.223 -0.030 0.000 2.042 63 L HA -0.106 4.242 4.340 0.013 0.000 0.210 63 L C 2.844 179.686 176.870 -0.047 0.000 1.076 63 L CA 1.395 56.222 54.840 -0.022 0.000 0.749 63 L CB -1.337 40.723 42.059 0.001 0.000 0.893 63 L HN 0.473 nan 8.230 nan 0.000 0.432 64 G N -0.585 108.163 108.800 -0.087 0.000 2.418 64 G HA2 -0.285 3.683 3.960 0.013 0.000 0.217 64 G HA3 -0.285 3.683 3.960 0.013 0.000 0.217 64 G C 1.771 176.584 174.900 -0.145 0.000 1.158 64 G CA 0.589 45.626 45.100 -0.105 0.000 0.771 64 G HN 0.242 nan 8.290 nan 0.000 0.545 65 R N 0.190 120.537 120.500 -0.254 0.000 2.075 65 R HA -0.043 4.304 4.340 0.013 0.000 0.232 65 R C 2.854 179.091 176.300 -0.105 0.000 1.126 65 R CA 1.489 57.452 56.100 -0.228 0.000 0.963 65 R CB -0.280 29.826 30.300 -0.323 0.000 0.858 65 R HN 0.343 nan 8.270 nan 0.000 0.435 66 S N 0.441 116.094 115.700 -0.078 0.000 2.400 66 S HA -0.162 4.316 4.470 0.013 0.000 0.232 66 S C 1.914 176.508 174.600 -0.010 0.000 1.025 66 S CA 1.161 59.335 58.200 -0.044 0.000 0.993 66 S CB -0.159 63.023 63.200 -0.030 0.000 0.808 66 S HN 0.535 nan 8.310 nan 0.000 0.478 67 A N 1.635 124.481 122.820 0.044 0.000 1.877 67 A HA 0.043 4.371 4.320 0.013 0.000 0.216 67 A C 2.384 180.058 177.584 0.149 0.000 1.186 67 A CA 1.753 53.898 52.037 0.179 0.000 0.620 67 A CB -1.529 17.562 19.000 0.151 0.000 0.822 67 A HN 0.518 nan 8.150 nan 0.000 0.443 68 G N 0.016 108.845 108.800 0.049 0.000 2.469 68 G HA2 -0.243 3.725 3.960 0.013 0.000 0.220 68 G HA3 -0.243 3.725 3.960 0.013 0.000 0.220 68 G C 1.509 176.411 174.900 0.003 0.000 1.136 68 G CA 1.268 46.385 45.100 0.027 0.000 0.759 68 G HN 0.509 nan 8.290 nan 0.000 0.562 69 I N -0.268 120.282 120.570 -0.033 0.000 2.286 69 I HA -0.039 4.139 4.170 0.013 0.000 0.245 69 I C 2.742 178.782 176.117 -0.129 0.000 1.104 69 I CA 1.012 62.273 61.300 -0.066 0.000 1.397 69 I CB -0.098 37.861 38.000 -0.068 0.000 1.072 69 I HN 0.062 nan 8.210 nan 0.000 0.417 70 R N 0.670 121.037 120.500 -0.221 0.000 2.153 70 R HA -0.014 4.334 4.340 0.013 0.000 0.218 70 R C 1.314 177.203 176.300 -0.685 0.000 1.072 70 R CA 1.637 57.425 56.100 -0.520 0.000 0.990 70 R CB -0.183 29.661 30.300 -0.760 0.000 0.889 70 R HN 0.304 nan 8.270 nan 0.000 0.452 71 F N -2.579 117.361 119.950 -0.018 0.000 2.834 71 F HA 0.463 4.988 4.527 -0.003 0.000 0.332 71 F C 1.340 177.132 175.800 -0.014 0.000 1.056 71 F CA -0.031 57.960 58.000 -0.015 0.000 1.178 71 F CB 0.517 39.507 39.000 -0.016 0.000 1.037 71 F HN 0.088 nan 8.300 nan 0.000 0.580 72 G N 0.178 109.055 108.800 0.128 0.000 2.940 72 G HA2 0.253 4.221 3.960 0.013 0.000 0.164 72 G HA3 0.253 4.221 3.960 0.013 0.000 0.164 72 G C -0.530 174.387 174.900 0.030 0.000 1.326 72 G CA 0.082 45.225 45.100 0.073 0.000 1.020 72 G HN 0.134 nan 8.290 nan 0.000 0.586 73 D N -2.200 118.212 120.400 0.019 0.000 2.463 73 D HA 0.328 4.976 4.640 0.013 0.000 0.224 73 D C 1.252 177.552 176.300 -0.001 0.000 1.174 73 D CA 0.270 54.274 54.000 0.006 0.000 0.829 73 D CB -0.045 40.761 40.800 0.009 0.000 0.993 73 D HN 1.077 nan 8.370 nan 0.000 0.497 74 G N -0.383 108.414 108.800 -0.004 0.000 2.198 74 G HA2 -0.148 3.819 3.960 0.013 0.000 0.257 74 G HA3 -0.148 3.819 3.960 0.013 0.000 0.257 74 G C 0.684 175.581 174.900 -0.006 0.000 1.042 74 G CA -0.123 44.969 45.100 -0.012 0.000 0.791 74 G HN 0.769 nan 8.290 nan 0.000 0.502 75 G N -0.808 107.993 108.800 0.001 0.000 2.716 75 G HA2 0.430 4.398 3.960 0.013 0.000 0.251 75 G HA3 0.430 4.398 3.960 0.013 0.000 0.251 75 G C -0.056 174.845 174.900 0.002 0.000 1.224 75 G CA -0.056 45.047 45.100 0.006 0.000 0.891 75 G HN 0.303 nan 8.290 nan 0.000 0.561 76 D N -0.548 119.861 120.400 0.015 0.000 2.302 76 D HA 0.184 4.832 4.640 0.013 0.000 0.248 76 D C 0.476 176.787 176.300 0.018 0.000 1.094 76 D CA -0.174 53.840 54.000 0.023 0.000 0.897 76 D CB 1.889 42.721 40.800 0.053 0.000 1.200 76 D HN 0.007 nan 8.370 nan 0.000 0.429 77 V N 3.728 123.635 119.914 -0.012 0.000 2.557 77 V HA -0.078 4.049 4.120 0.013 0.000 0.301 77 V C 1.848 177.999 176.094 0.095 0.000 1.026 77 V CA 0.498 62.795 62.300 -0.004 0.000 1.137 77 V CB 0.316 32.048 31.823 -0.152 0.000 0.917 77 V HN 0.461 nan 8.190 nan 0.000 0.484 78 R N 3.254 123.801 120.500 0.078 0.000 2.051 78 R HA 0.073 4.421 4.340 0.013 0.000 0.225 78 R C 0.444 176.820 176.300 0.126 0.000 1.155 78 R CA 0.955 57.112 56.100 0.095 0.000 0.945 78 R CB 0.072 30.414 30.300 0.071 0.000 0.840 78 R HN 0.912 nan 8.270 nan 0.000 0.432 79 Q N -0.687 119.182 119.800 0.115 0.000 2.522 79 Q HA 0.475 4.823 4.340 0.013 0.000 0.285 79 Q C -1.591 174.471 176.000 0.104 0.000 0.982 79 Q CA -0.874 55.014 55.803 0.143 0.000 0.805 79 Q CB 2.133 30.969 28.738 0.164 0.000 1.457 79 Q HN -0.112 nan 8.270 nan 0.000 0.394 80 V N 1.313 121.294 119.914 0.111 0.000 2.459 80 V HA 0.596 4.724 4.120 0.013 0.000 0.295 80 V C -0.671 175.423 176.094 -0.001 0.000 1.029 80 V CA -0.671 61.658 62.300 0.049 0.000 0.874 80 V CB 1.640 33.496 31.823 0.056 0.000 0.985 80 V HN 0.635 nan 8.190 nan 0.000 0.438 81 V N 5.245 125.111 119.914 -0.081 0.000 2.483 81 V HA 0.417 4.545 4.120 0.013 0.000 0.297 81 V C -0.269 175.699 176.094 -0.210 0.000 1.027 81 V CA -0.632 61.519 62.300 -0.249 0.000 0.855 81 V CB 1.976 33.604 31.823 -0.325 0.000 0.995 81 V HN 0.608 nan 8.190 nan 0.000 0.424 82 V N 4.296 124.077 119.914 -0.223 0.000 2.364 82 V HA 0.342 4.470 4.120 0.013 0.000 0.272 82 V C 0.294 176.276 176.094 -0.186 0.000 1.036 82 V CA -0.410 61.798 62.300 -0.154 0.000 0.880 82 V CB 1.455 33.218 31.823 -0.099 0.000 0.991 82 V HN 0.952 nan 8.190 nan 0.000 0.460 83 E N 5.579 125.693 120.200 -0.143 0.000 2.081 83 E HA 0.489 4.847 4.350 0.013 0.000 0.281 83 E C -0.885 175.668 176.600 -0.078 0.000 0.986 83 E CA -0.432 55.895 56.400 -0.122 0.000 0.796 83 E CB 0.862 30.501 29.700 -0.102 0.000 1.085 83 E HN 0.605 nan 8.360 nan 0.000 0.398 84 L N 2.922 124.105 121.223 -0.066 0.000 2.544 84 L HA 0.230 4.578 4.340 0.013 0.000 0.256 84 L C 1.456 178.306 176.870 -0.033 0.000 1.097 84 L CA -0.752 54.062 54.840 -0.043 0.000 0.812 84 L CB 0.248 42.286 42.059 -0.035 0.000 1.440 84 L HN 0.599 nan 8.230 nan 0.000 0.496 85 D N 0.096 120.481 120.400 -0.025 0.000 2.127 85 D HA -0.214 4.434 4.640 0.013 0.000 0.190 85 D C 1.426 177.716 176.300 -0.018 0.000 1.000 85 D CA 2.280 56.268 54.000 -0.020 0.000 0.839 85 D CB 0.167 40.958 40.800 -0.015 0.000 0.955 85 D HN 0.519 nan 8.370 nan 0.000 0.446 86 S N -2.388 113.304 115.700 -0.013 0.000 2.847 86 S HA 0.228 4.706 4.470 0.013 0.000 0.254 86 S C 0.283 174.883 174.600 -0.000 0.000 1.039 86 S CA 0.066 58.260 58.200 -0.009 0.000 1.113 86 S CB 0.030 63.227 63.200 -0.005 0.000 1.092 86 S HN 0.330 nan 8.310 nan 0.000 0.620 87 T N 0.357 114.910 114.554 -0.002 0.000 2.926 87 T HA 0.836 5.194 4.350 0.013 0.000 0.289 87 T C -0.924 173.770 174.700 -0.010 0.000 1.054 87 T CA -0.844 61.264 62.100 0.013 0.000 1.015 87 T CB 1.530 70.409 68.868 0.019 0.000 1.167 87 T HN 0.142 nan 8.240 nan 0.000 0.526 88 L N 0.946 122.174 121.223 0.008 0.000 2.401 88 L HA 0.679 5.027 4.340 0.013 0.000 0.266 88 L C -1.238 175.590 176.870 -0.070 0.000 0.991 88 L CA -0.997 53.783 54.840 -0.100 0.000 0.818 88 L CB 2.101 44.066 42.059 -0.156 0.000 1.321 88 L HN 0.630 nan 8.230 nan 0.000 0.413 89 L N 2.644 123.753 121.223 -0.190 0.000 2.298 89 L HA 0.623 4.971 4.340 0.013 0.000 0.284 89 L C -1.425 175.314 176.870 -0.219 0.000 1.013 89 L CA 0.130 54.921 54.840 -0.082 0.000 0.824 89 L CB 0.664 42.695 42.059 -0.046 0.000 1.221 89 L HN 0.279 nan 8.230 nan 0.000 0.418 90 F N 4.802 124.757 119.950 0.008 0.000 2.427 90 F HA 0.629 5.164 4.527 0.014 0.000 0.346 90 F C -0.069 175.742 175.800 0.018 0.000 1.120 90 F CA -0.754 57.254 58.000 0.012 0.000 1.033 90 F CB 1.872 40.874 39.000 0.003 0.000 1.126 90 F HN 0.112 nan 8.300 nan 0.000 0.462 91 V N 2.929 122.949 119.914 0.177 0.000 2.407 91 V HA 0.566 4.694 4.120 0.013 0.000 0.291 91 V C -0.491 175.697 176.094 0.157 0.000 1.018 91 V CA -0.628 61.753 62.300 0.135 0.000 0.842 91 V CB 1.504 33.403 31.823 0.127 0.000 0.996 91 V HN 0.829 nan 8.190 nan 0.000 0.426 92 S N 2.413 118.172 115.700 0.098 0.000 2.634 92 S HA 0.633 5.111 4.470 0.013 0.000 0.296 92 S C -0.229 174.369 174.600 -0.004 0.000 1.104 92 S CA -0.761 57.500 58.200 0.102 0.000 0.920 92 S CB 1.868 65.121 63.200 0.088 0.000 1.111 92 S HN 0.547 nan 8.310 nan 0.000 0.493 93 T N 1.776 116.364 114.554 0.057 0.000 2.888 93 T HA 0.487 4.845 4.350 0.013 0.000 0.301 93 T C 0.846 175.516 174.700 -0.050 0.000 1.001 93 T CA 0.144 62.222 62.100 -0.037 0.000 1.147 93 T CB 0.815 69.758 68.868 0.126 0.000 0.931 93 T HN 1.036 nan 8.240 nan 0.000 0.541 94 A N 2.443 125.203 122.820 -0.100 0.000 2.606 94 A HA 0.714 5.042 4.320 0.013 0.000 0.290 94 A C 0.991 178.551 177.584 -0.040 0.000 1.174 94 A CA 0.177 52.176 52.037 -0.062 0.000 0.958 94 A CB -0.334 18.616 19.000 -0.083 0.000 1.194 94 A HN 1.463 nan 8.150 nan 0.000 0.526 95 G N -0.676 108.108 108.800 -0.027 0.000 2.525 95 G HA2 0.204 4.172 3.960 0.013 0.000 0.685 95 G HA3 0.204 4.172 3.960 0.013 0.000 0.685 95 G C 0.021 174.914 174.900 -0.012 0.000 1.290 95 G CA -0.239 44.858 45.100 -0.006 0.000 0.915 95 G HN 1.316 nan 8.290 nan 0.000 0.548 96 S N 0.244 115.947 115.700 0.005 0.000 2.629 96 S HA 0.474 4.952 4.470 0.013 0.000 0.302 96 S C 1.858 176.455 174.600 -0.004 0.000 1.244 96 S CA 1.906 60.112 58.200 0.010 0.000 1.098 96 S CB -0.408 62.801 63.200 0.016 0.000 0.858 96 S HN 2.728 nan 8.310 nan 0.000 0.502 97 G N 3.723 112.520 108.800 -0.005 0.000 2.155 97 G HA2 -0.216 3.752 3.960 0.013 0.000 0.257 97 G HA3 -0.216 3.752 3.960 0.013 0.000 0.257 97 G C 0.151 175.016 174.900 -0.058 0.000 0.983 97 G CA 0.410 45.500 45.100 -0.016 0.000 0.676 97 G HN 1.013 nan 8.290 nan 0.000 0.528 98 T N -0.077 114.418 114.554 -0.098 0.000 2.893 98 T HA 0.637 4.994 4.350 0.013 0.000 0.293 98 T C 0.049 174.613 174.700 -0.226 0.000 1.027 98 T CA 0.081 62.105 62.100 -0.127 0.000 0.988 98 T CB 2.448 71.270 68.868 -0.077 0.000 1.043 98 T HN 1.367 nan 8.240 nan 0.000 0.461 99 C N 1.971 121.127 119.300 -0.239 0.000 3.090 99 C HA 0.925 5.393 4.460 0.013 0.000 0.305 99 C C -1.241 173.662 174.990 -0.146 0.000 1.292 99 C CA -1.122 57.731 59.018 -0.275 0.000 1.482 99 C CB 0.377 27.817 27.740 -0.500 0.000 1.897 99 C HN 0.891 nan 8.230 nan 0.000 0.469 100 L N 2.467 123.630 121.223 -0.100 0.000 2.322 100 L HA 0.836 5.184 4.340 0.013 0.000 0.281 100 L C -0.006 176.857 176.870 -0.011 0.000 1.014 100 L CA -0.369 54.438 54.840 -0.054 0.000 0.815 100 L CB 1.402 43.433 42.059 -0.047 0.000 1.247 100 L HN 1.247 nan 8.230 nan 0.000 0.421 101 A N 5.042 127.864 122.820 0.003 0.000 2.330 101 A HA 0.802 5.130 4.320 0.013 0.000 0.313 101 A C -1.481 176.136 177.584 0.055 0.000 1.124 101 A CA -0.512 51.550 52.037 0.042 0.000 0.774 101 A CB 1.426 20.444 19.000 0.029 0.000 1.198 101 A HN 0.518 nan 8.150 nan 0.000 0.465 102 V N 3.675 123.655 119.914 0.109 0.000 2.588 102 V HA 0.421 4.549 4.120 0.013 0.000 0.304 102 V C -0.403 175.798 176.094 0.178 0.000 1.042 102 V CA -0.367 61.999 62.300 0.110 0.000 0.877 102 V CB 1.653 33.511 31.823 0.059 0.000 0.996 102 V HN 0.820 nan 8.190 nan 0.000 0.425 103 L N 4.268 125.562 121.223 0.119 0.000 2.295 103 L HA 0.901 5.249 4.340 0.013 0.000 0.285 103 L C 0.177 177.123 176.870 0.126 0.000 1.035 103 L CA -0.103 54.809 54.840 0.120 0.000 0.806 103 L CB 1.648 43.746 42.059 0.065 0.000 1.214 103 L HN 0.827 nan 8.230 nan 0.000 0.426 104 A N 2.232 125.151 122.820 0.165 0.000 2.587 104 A HA 0.780 5.107 4.320 0.013 0.000 0.293 104 A C -0.301 177.364 177.584 0.134 0.000 1.087 104 A CA -0.324 51.803 52.037 0.150 0.000 0.692 104 A CB 1.369 20.469 19.000 0.167 0.000 1.291 104 A HN 0.690 nan 8.150 nan 0.000 0.407 105 G N -0.478 108.397 108.800 0.125 0.000 2.527 105 G HA2 0.394 4.361 3.960 0.013 0.000 0.248 105 G HA3 0.394 4.361 3.960 0.013 0.000 0.248 105 G C 0.751 175.676 174.900 0.041 0.000 1.231 105 G CA 0.201 45.351 45.100 0.082 0.000 0.838 105 G HN 1.098 nan 8.290 nan 0.000 0.570 106 R N 0.534 121.036 120.500 0.003 0.000 2.139 106 R HA -0.165 4.182 4.340 0.013 0.000 0.243 106 R C 1.960 178.210 176.300 -0.083 0.000 1.145 106 R CA 2.167 58.256 56.100 -0.018 0.000 0.976 106 R CB -0.215 30.069 30.300 -0.028 0.000 0.866 106 R HN 0.622 nan 8.270 nan 0.000 0.449 107 E N 0.441 120.514 120.200 -0.211 0.000 2.204 107 E HA -0.018 4.339 4.350 0.013 0.000 0.195 107 E C 0.167 176.582 176.600 -0.308 0.000 0.990 107 E CA 0.977 57.129 56.400 -0.414 0.000 0.821 107 E CB -0.117 28.956 29.700 -1.046 0.000 0.750 107 E HN 0.526 nan 8.360 nan 0.000 0.477 108 A N 1.576 124.314 122.820 -0.137 0.000 2.546 108 A HA -0.069 4.258 4.320 0.013 0.000 0.243 108 A C 0.053 177.624 177.584 -0.021 0.000 1.063 108 A CA -0.078 51.963 52.037 0.006 0.000 0.757 108 A CB 0.138 19.172 19.000 0.057 0.000 0.991 108 A HN 0.094 nan 8.150 nan 0.000 0.503 109 D N 2.650 123.034 120.400 -0.027 0.000 2.363 109 D HA 0.280 4.928 4.640 0.013 0.000 0.263 109 D C 1.076 177.320 176.300 -0.095 0.000 1.258 109 D CA 0.695 54.667 54.000 -0.047 0.000 0.907 109 D CB 0.919 41.691 40.800 -0.047 0.000 1.107 109 D HN 0.494 nan 8.370 nan 0.000 0.495 110 A N 3.839 126.626 122.820 -0.055 0.000 2.167 110 A HA 0.147 4.475 4.320 0.013 0.000 0.214 110 A C 1.964 179.469 177.584 -0.132 0.000 1.151 110 A CA 1.157 53.138 52.037 -0.094 0.000 0.735 110 A CB -0.083 18.969 19.000 0.087 0.000 0.802 110 A HN 0.623 nan 8.150 nan 0.000 0.467 111 A N -0.524 122.238 122.820 -0.096 0.000 1.874 111 A HA 0.097 4.425 4.320 0.013 0.000 0.214 111 A C 2.132 179.558 177.584 -0.263 0.000 1.189 111 A CA 1.508 53.499 52.037 -0.077 0.000 0.615 111 A CB -0.723 18.282 19.000 0.010 0.000 0.830 111 A HN 0.295 nan 8.150 nan 0.000 0.443 112 V N -0.058 119.614 119.914 -0.402 0.000 2.307 112 V HA -0.202 3.926 4.120 0.013 0.000 0.245 112 V C 2.485 178.071 176.094 -0.847 0.000 1.045 112 V CA 1.858 63.604 62.300 -0.922 0.000 1.024 112 V CB -0.771 30.769 31.823 -0.471 0.000 0.651 112 V HN 0.564 nan 8.190 nan 0.000 0.449 113 L N 1.525 122.457 121.223 -0.484 0.000 2.042 113 L HA -0.096 4.251 4.340 0.013 0.000 0.210 113 L C 2.333 178.956 176.870 -0.412 0.000 1.076 113 L CA 2.513 57.091 54.840 -0.437 0.000 0.749 113 L CB -1.449 40.314 42.059 -0.493 0.000 0.893 113 L HN 0.288 nan 8.230 nan 0.000 0.432 114 G N -1.151 107.437 108.800 -0.352 0.000 2.418 114 G HA2 -0.355 3.613 3.960 0.013 0.000 0.217 114 G HA3 -0.355 3.613 3.960 0.013 0.000 0.217 114 G C 1.443 176.297 174.900 -0.078 0.000 1.158 114 G CA 1.075 46.062 45.100 -0.189 0.000 0.771 114 G HN 0.654 nan 8.290 nan 0.000 0.545 115 Y N 0.422 120.685 120.300 -0.062 0.000 2.373 115 Y HA 0.303 4.861 4.550 0.013 0.000 0.293 115 Y C 1.333 177.206 175.900 -0.046 0.000 1.129 115 Y CA -0.272 57.804 58.100 -0.041 0.000 1.226 115 Y CB -0.497 37.948 38.460 -0.026 0.000 1.000 115 Y HN 0.014 nan 8.280 nan 0.000 0.549 121 V N 1.436 121.334 119.914 -0.027 0.000 2.343 121 V HA -0.274 3.854 4.120 0.013 0.000 0.247 121 V C 2.240 178.338 176.094 0.006 0.000 1.051 121 V CA 2.493 64.785 62.300 -0.014 0.000 1.036 121 V CB -0.613 31.208 31.823 -0.005 0.000 0.654 121 V HN 0.356 nan 8.190 nan 0.000 0.451 122 K N -0.228 120.181 120.400 0.014 0.000 2.209 122 K HA -0.108 4.220 4.320 0.013 0.000 0.204 122 K C 2.338 178.961 176.600 0.040 0.000 1.048 122 K CA 1.555 57.857 56.287 0.025 0.000 0.940 122 K CB -0.248 32.267 32.500 0.025 0.000 0.729 122 K HN 0.343 nan 8.250 nan 0.000 0.451 123 S N 0.524 116.246 115.700 0.038 0.000 2.425 123 S HA -0.024 4.454 4.470 0.013 0.000 0.225 123 S C 1.952 176.644 174.600 0.153 0.000 1.024 123 S CA 0.375 58.623 58.200 0.080 0.000 0.951 123 S CB 0.147 63.373 63.200 0.044 0.000 0.796 123 S HN 0.027 nan 8.310 nan 0.000 0.498 124 V N 1.992 121.954 119.914 0.081 0.000 2.515 124 V HA -0.113 4.014 4.120 0.013 0.000 0.250 124 V C 2.403 178.614 176.094 0.196 0.000 1.058 124 V CA 1.529 63.898 62.300 0.115 0.000 1.064 124 V CB -0.561 31.250 31.823 -0.019 0.000 0.675 124 V HN 0.377 nan 8.190 nan 0.000 0.461 125 R N 1.035 121.599 120.500 0.107 0.000 2.112 125 R HA -0.178 4.170 4.340 0.013 0.000 0.242 125 R C -0.166 176.171 176.300 0.062 0.000 1.137 125 R CA 2.439 58.581 56.100 0.070 0.000 0.944 125 R CB -1.382 28.941 30.300 0.039 0.000 0.857 125 R HN 0.475 nan 8.270 nan 0.000 0.435 126 P HA -0.135 nan 4.420 nan 0.000 0.223 126 P C 0.503 177.741 177.300 -0.104 0.000 1.151 126 P CA 1.314 64.369 63.100 -0.074 0.000 0.787 126 P CB -0.109 31.494 31.700 -0.162 0.000 0.788 127 Y N -0.076 120.238 120.300 0.023 0.000 2.263 127 Y HA -0.045 4.513 4.550 0.013 0.000 0.292 127 Y C 1.954 177.861 175.900 0.013 0.000 1.130 127 Y CA 0.333 58.448 58.100 0.025 0.000 1.179 127 Y CB -0.883 37.593 38.460 0.027 0.000 0.998 127 Y HN -0.160 nan 8.280 nan 0.000 0.532 130 T N 0.000 114.564 114.554 0.016 0.000 3.816 130 T HA 0.000 4.358 4.350 0.013 0.000 0.228 130 T CA 0.000 62.105 62.100 0.008 0.000 1.349 130 T CB 0.000 68.879 68.868 0.019 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658