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 3kox_1_H DATA FIRST_RESID 6 DATA SEQUENCE DFQQRRAHLA NLSDEELQTR FWEMAEKIVD PLLDLGKKNT TPSIERSVLL DATA SEQUENCE RMGFSSLEAK AIVDKTMDRG LMGKGAGHIV YKIAKEKNIS VREAGLALSE DATA SEQUENCE GKYWDDAIQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.370 176.300 0.116 0.000 2.045 6 D CA 0.000 54.049 54.000 0.082 0.000 0.868 6 D CB 0.000 40.853 40.800 0.089 0.000 0.688 7 F N 2.494 122.449 119.950 0.007 0.000 2.087 7 F HA -0.198 4.329 4.527 0.001 0.000 0.299 7 F C 2.409 178.212 175.800 0.005 0.000 1.100 7 F CA 2.111 60.114 58.000 0.006 0.000 1.226 7 F CB -0.245 38.754 39.000 -0.001 0.000 0.983 7 F HN 0.118 nan 8.300 nan 0.000 0.479 8 Q N 0.014 119.716 119.800 -0.164 0.000 2.124 8 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 8 Q C 2.315 178.176 176.000 -0.232 0.000 0.977 8 Q CA 1.717 57.350 55.803 -0.283 0.000 0.850 8 Q CB -0.706 27.976 28.738 -0.094 0.000 0.901 8 Q HN 0.620 nan 8.270 nan 0.000 0.429 9 Q N 0.163 119.892 119.800 -0.120 0.000 2.311 9 Q HA -0.042 4.298 4.340 0.001 0.000 0.203 9 Q C 1.715 177.683 176.000 -0.053 0.000 0.954 9 Q CA 0.510 56.272 55.803 -0.068 0.000 0.885 9 Q CB 0.287 29.010 28.738 -0.024 0.000 0.963 9 Q HN 0.273 nan 8.270 nan 0.000 0.471 10 R N -0.169 120.284 120.500 -0.077 0.000 2.173 10 R HA -0.013 4.327 4.340 0.001 0.000 0.208 10 R C 2.058 178.344 176.300 -0.022 0.000 1.035 10 R CA 0.893 56.994 56.100 0.001 0.000 1.004 10 R CB 0.086 30.411 30.300 0.042 0.000 0.917 10 R HN 0.192 nan 8.270 nan 0.000 0.462 11 R N 0.213 120.547 120.500 -0.277 0.000 2.297 11 R HA 0.259 4.599 4.340 0.001 0.000 0.197 11 R C 1.894 178.009 176.300 -0.308 0.000 0.943 11 R CA 0.780 56.648 56.100 -0.385 0.000 1.038 11 R CB -0.124 29.775 30.300 -0.669 0.000 0.957 11 R HN -0.032 nan 8.270 nan 0.000 0.484 12 A N 3.136 125.861 122.820 -0.157 0.000 1.915 12 A HA -0.284 4.037 4.320 0.001 0.000 0.220 12 A C 1.918 179.470 177.584 -0.054 0.000 1.198 12 A CA 1.935 53.923 52.037 -0.082 0.000 0.647 12 A CB -1.163 17.829 19.000 -0.014 0.000 0.825 12 A HN 0.779 nan 8.150 nan 0.000 0.456 13 H N -0.859 118.178 119.070 -0.054 0.000 2.563 13 H HA 0.179 4.735 4.556 0.001 0.000 0.272 13 H C 1.259 176.574 175.328 -0.022 0.000 1.005 13 H CA 1.114 57.143 56.048 -0.031 0.000 1.171 13 H CB -0.438 29.311 29.762 -0.022 0.000 1.351 13 H HN 0.501 nan 8.280 nan 0.000 0.602 14 L N 0.059 121.034 121.223 -0.414 0.000 2.640 14 L HA 0.312 4.652 4.340 0.001 0.000 0.230 14 L C 2.665 179.455 176.870 -0.133 0.000 1.123 14 L CA 0.346 55.021 54.840 -0.274 0.000 0.900 14 L CB 0.025 41.887 42.059 -0.329 0.000 1.146 14 L HN 0.217 nan 8.230 nan 0.000 0.484 15 A N 1.341 124.094 122.820 -0.112 0.000 1.908 15 A HA -0.237 4.083 4.320 0.001 0.000 0.218 15 A C 1.906 179.467 177.584 -0.039 0.000 1.181 15 A CA 2.210 54.204 52.037 -0.071 0.000 0.627 15 A CB -0.643 18.320 19.000 -0.062 0.000 0.818 15 A HN 0.545 nan 8.150 nan 0.000 0.445 16 N N -0.620 118.064 118.700 -0.026 0.000 2.446 16 N HA 0.160 4.901 4.740 0.001 0.000 0.179 16 N C -0.242 175.265 175.510 -0.005 0.000 1.054 16 N CA -0.304 52.740 53.050 -0.010 0.000 0.905 16 N CB -0.158 38.328 38.487 -0.001 0.000 0.973 16 N HN 0.393 nan 8.380 nan 0.000 0.448 17 L N 2.156 123.374 121.223 -0.008 0.000 2.540 17 L HA 0.001 4.341 4.340 0.001 0.000 0.276 17 L C 0.860 177.732 176.870 0.004 0.000 1.212 17 L CA -0.402 54.440 54.840 0.003 0.000 0.893 17 L CB 0.134 42.194 42.059 0.002 0.000 1.138 17 L HN 0.205 nan 8.230 nan 0.000 0.491 18 S N 1.110 116.817 115.700 0.012 0.000 2.576 18 S HA 0.012 4.482 4.470 0.001 0.000 0.272 18 S C 0.772 175.381 174.600 0.015 0.000 1.352 18 S CA -0.766 57.441 58.200 0.012 0.000 1.021 18 S CB 0.953 64.163 63.200 0.017 0.000 0.887 18 S HN 0.601 nan 8.310 nan 0.000 0.542 19 D N 1.511 121.918 120.400 0.012 0.000 2.133 19 D HA -0.133 4.507 4.640 0.001 0.000 0.195 19 D C 1.728 178.047 176.300 0.031 0.000 0.997 19 D CA 1.796 55.804 54.000 0.014 0.000 0.840 19 D CB -0.383 40.423 40.800 0.009 0.000 0.947 19 D HN 0.724 nan 8.370 nan 0.000 0.452 20 E N 0.847 121.069 120.200 0.036 0.000 2.051 20 E HA -0.129 4.221 4.350 0.001 0.000 0.192 20 E C 2.071 178.713 176.600 0.070 0.000 0.991 20 E CA 0.869 57.300 56.400 0.053 0.000 0.799 20 E CB -0.224 29.501 29.700 0.042 0.000 0.748 20 E HN 0.437 nan 8.360 nan 0.000 0.449 21 E N 0.021 120.254 120.200 0.056 0.000 2.110 21 E HA -0.169 4.181 4.350 0.001 0.000 0.193 21 E C 1.970 178.616 176.600 0.076 0.000 0.988 21 E CA 0.671 57.109 56.400 0.063 0.000 0.804 21 E CB -0.109 29.619 29.700 0.045 0.000 0.745 21 E HN 0.096 nan 8.360 nan 0.000 0.458 22 L N 1.345 122.604 121.223 0.061 0.000 2.056 22 L HA -0.223 4.117 4.340 0.001 0.000 0.207 22 L C 2.474 179.407 176.870 0.106 0.000 1.078 22 L CA 1.921 56.798 54.840 0.061 0.000 0.749 22 L CB -0.418 41.654 42.059 0.021 0.000 0.901 22 L HN 0.067 nan 8.230 nan 0.000 0.433 23 Q N -1.617 118.251 119.800 0.114 0.000 2.167 23 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 23 Q C 1.815 178.016 176.000 0.336 0.000 0.970 23 Q CA 2.106 58.030 55.803 0.201 0.000 0.855 23 Q CB -0.186 28.663 28.738 0.184 0.000 0.911 23 Q HN 0.497 nan 8.270 nan 0.000 0.438 24 T N 1.121 115.816 114.554 0.235 0.000 2.777 24 T HA -0.126 4.224 4.350 0.001 0.000 0.266 24 T C 1.551 176.388 174.700 0.228 0.000 1.040 24 T CA 1.527 63.768 62.100 0.235 0.000 1.141 24 T CB -0.142 68.812 68.868 0.144 0.000 0.868 24 T HN 0.529 nan 8.240 nan 0.000 0.444 25 R N 0.102 120.706 120.500 0.174 0.000 2.313 25 R HA 0.147 4.487 4.340 0.001 0.000 0.199 25 R C 1.958 178.328 176.300 0.116 0.000 0.958 25 R CA 0.378 56.556 56.100 0.130 0.000 1.047 25 R CB -0.640 29.718 30.300 0.097 0.000 0.955 25 R HN 0.378 nan 8.270 nan 0.000 0.481 26 F N 0.588 120.524 119.950 -0.023 0.000 2.163 26 F HA 0.038 4.566 4.527 0.001 0.000 0.297 26 F C 1.270 176.916 175.800 -0.256 0.000 1.094 26 F CA 1.000 58.891 58.000 -0.181 0.000 1.290 26 F CB -0.084 38.745 39.000 -0.285 0.000 1.017 26 F HN -0.072 nan 8.300 nan 0.000 0.483 27 W N 1.479 122.824 121.300 0.075 0.000 2.476 27 W HA -0.043 4.618 4.660 0.001 0.000 0.281 27 W C 2.533 179.009 176.519 -0.071 0.000 1.230 27 W CA 1.147 58.474 57.345 -0.030 0.000 1.287 27 W CB -0.357 29.158 29.460 0.091 0.000 1.108 27 W HN 0.217 nan 8.180 nan 0.000 0.567 28 E N -0.100 120.200 120.200 0.167 0.000 2.152 28 E HA -0.171 4.180 4.350 0.001 0.000 0.192 28 E C 1.903 178.505 176.600 0.004 0.000 0.983 28 E CA 1.062 57.515 56.400 0.088 0.000 0.818 28 E CB -0.717 29.033 29.700 0.084 0.000 0.758 28 E HN 0.287 nan 8.360 nan 0.000 0.467 29 M N 1.282 120.845 119.600 -0.062 0.000 2.077 29 M HA -0.083 4.397 4.480 0.001 0.000 0.261 29 M C 2.668 178.871 176.300 -0.162 0.000 1.070 29 M CA 1.652 56.888 55.300 -0.108 0.000 1.125 29 M CB -0.421 32.103 32.600 -0.127 0.000 1.339 29 M HN 0.280 nan 8.290 nan 0.000 0.409 30 A N 0.319 122.957 122.820 -0.304 0.000 1.927 30 A HA -0.286 4.034 4.320 0.001 0.000 0.220 30 A C 1.956 179.487 177.584 -0.088 0.000 1.185 30 A CA 2.412 54.280 52.037 -0.281 0.000 0.639 30 A CB -0.950 17.783 19.000 -0.445 0.000 0.820 30 A HN 0.651 nan 8.150 nan 0.000 0.451 31 E N -0.381 119.810 120.200 -0.015 0.000 2.046 31 E HA -0.170 4.181 4.350 0.001 0.000 0.190 31 E C 1.966 178.568 176.600 0.004 0.000 0.982 31 E CA 1.112 57.530 56.400 0.030 0.000 0.800 31 E CB -0.159 29.580 29.700 0.066 0.000 0.756 31 E HN 0.600 nan 8.360 nan 0.000 0.449 32 K N 0.199 120.594 120.400 -0.008 0.000 2.127 32 K HA -0.179 4.141 4.320 0.001 0.000 0.208 32 K C 2.116 178.703 176.600 -0.020 0.000 1.047 32 K CA 1.590 57.870 56.287 -0.013 0.000 0.927 32 K CB -0.153 32.337 32.500 -0.017 0.000 0.716 32 K HN 0.281 nan 8.250 nan 0.000 0.450 33 I N 0.249 120.797 120.570 -0.037 0.000 2.406 33 I HA -0.200 3.970 4.170 0.001 0.000 0.249 33 I C 2.156 178.258 176.117 -0.025 0.000 1.122 33 I CA 0.734 62.011 61.300 -0.039 0.000 1.431 33 I CB 0.004 37.964 38.000 -0.066 0.000 1.087 33 I HN 0.010 nan 8.210 nan 0.000 0.424 34 V N -2.814 117.089 119.914 -0.018 0.000 2.951 34 V HA -0.090 4.030 4.120 0.001 0.000 0.255 34 V C 1.827 177.922 176.094 0.002 0.000 1.088 34 V CA 1.217 63.514 62.300 -0.004 0.000 1.109 34 V CB -0.581 31.247 31.823 0.008 0.000 0.724 34 V HN 0.203 nan 8.190 nan 0.000 0.471 35 D N 1.763 122.164 120.400 0.002 0.000 2.126 35 D HA -0.097 4.544 4.640 0.001 0.000 0.190 35 D C -0.086 176.215 176.300 0.002 0.000 1.001 35 D CA 2.376 56.379 54.000 0.004 0.000 0.841 35 D CB -1.476 39.326 40.800 0.004 0.000 0.949 35 D HN 0.418 nan 8.370 nan 0.000 0.446 36 P HA -0.118 nan 4.420 nan 0.000 0.217 36 P C 1.701 179.002 177.300 0.001 0.000 1.148 36 P CA 0.951 64.051 63.100 -0.000 0.000 0.828 36 P CB -0.111 31.587 31.700 -0.003 0.000 0.783 37 L N -1.790 119.434 121.223 0.001 0.000 2.056 37 L HA -0.109 4.231 4.340 0.001 0.000 0.207 37 L C 2.656 179.529 176.870 0.005 0.000 1.078 37 L CA 1.156 55.997 54.840 0.002 0.000 0.749 37 L CB -1.071 40.990 42.059 0.002 0.000 0.901 37 L HN -0.059 nan 8.230 nan 0.000 0.433 38 L N -0.400 120.826 121.223 0.006 0.000 2.056 38 L HA -0.199 4.141 4.340 0.001 0.000 0.207 38 L C 2.288 179.161 176.870 0.005 0.000 1.078 38 L CA 0.994 55.838 54.840 0.007 0.000 0.749 38 L CB -0.585 41.479 42.059 0.008 0.000 0.901 38 L HN 0.193 nan 8.230 nan 0.000 0.433 39 D N 0.250 120.652 120.400 0.004 0.000 2.157 39 D HA -0.238 4.403 4.640 0.001 0.000 0.191 39 D C 2.314 178.617 176.300 0.004 0.000 1.004 39 D CA 1.439 55.441 54.000 0.004 0.000 0.854 39 D CB -0.213 40.589 40.800 0.003 0.000 0.936 39 D HN 0.212 nan 8.370 nan 0.000 0.446 40 L N -0.143 121.082 121.223 0.004 0.000 2.042 40 L HA -0.118 4.222 4.340 0.001 0.000 0.210 40 L C 2.476 179.350 176.870 0.006 0.000 1.076 40 L CA 1.441 56.284 54.840 0.005 0.000 0.749 40 L CB -0.639 41.422 42.059 0.004 0.000 0.893 40 L HN 0.124 nan 8.230 nan 0.000 0.432 41 G N -0.534 108.270 108.800 0.006 0.000 2.484 41 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 41 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 41 G C 1.681 176.584 174.900 0.006 0.000 1.130 41 G CA 0.260 45.364 45.100 0.007 0.000 0.784 41 G HN 0.313 nan 8.290 nan 0.000 0.543 42 K N 0.186 120.589 120.400 0.005 0.000 2.062 42 K HA 0.054 4.375 4.320 0.001 0.000 0.205 42 K C 2.206 178.809 176.600 0.005 0.000 1.051 42 K CA 0.954 57.243 56.287 0.004 0.000 0.941 42 K CB -0.004 32.497 32.500 0.003 0.000 0.719 42 K HN 0.151 nan 8.250 nan 0.000 0.440 43 K N -0.071 120.333 120.400 0.007 0.000 2.379 43 K HA 0.110 4.430 4.320 0.001 0.000 0.194 43 K C 0.139 176.746 176.600 0.011 0.000 1.031 43 K CA 0.185 56.476 56.287 0.008 0.000 1.037 43 K CB 0.346 32.850 32.500 0.007 0.000 0.824 43 K HN 0.088 nan 8.250 nan 0.000 0.516 44 N N 0.020 118.726 118.700 0.011 0.000 2.321 44 N HA 0.221 4.961 4.740 0.001 0.000 0.290 44 N C -1.022 174.497 175.510 0.014 0.000 1.212 44 N CA -0.263 52.794 53.050 0.012 0.000 0.767 44 N CB 2.368 40.861 38.487 0.010 0.000 1.494 44 N HN -0.193 nan 8.380 nan 0.000 0.479 45 T N -0.926 113.638 114.554 0.017 0.000 2.831 45 T HA 0.730 5.080 4.350 0.001 0.000 0.287 45 T C -0.890 173.820 174.700 0.017 0.000 1.070 45 T CA -0.308 61.803 62.100 0.018 0.000 1.010 45 T CB 1.341 70.224 68.868 0.025 0.000 1.264 45 T HN 0.679 nan 8.240 nan 0.000 0.532 46 T N -0.406 114.159 114.554 0.018 0.000 2.864 46 T HA 0.571 4.921 4.350 0.001 0.000 0.299 46 T C -2.369 172.342 174.700 0.018 0.000 1.166 46 T CA -1.476 60.634 62.100 0.016 0.000 1.007 46 T CB 1.288 70.164 68.868 0.014 0.000 1.219 46 T HN 0.281 nan 8.240 nan 0.000 0.506 47 P HA -0.161 nan 4.420 nan 0.000 0.216 47 P C 1.901 179.213 177.300 0.021 0.000 1.153 47 P CA 1.998 65.108 63.100 0.016 0.000 0.858 47 P CB -0.106 31.600 31.700 0.010 0.000 0.789 48 S N -0.955 114.757 115.700 0.020 0.000 2.368 48 S HA -0.137 4.333 4.470 0.001 0.000 0.224 48 S C 1.999 176.615 174.600 0.027 0.000 1.029 48 S CA 1.075 59.288 58.200 0.022 0.000 0.988 48 S CB -1.689 61.523 63.200 0.019 0.000 0.838 48 S HN 0.058 nan 8.310 nan 0.000 0.462 49 I N 1.982 122.567 120.570 0.025 0.000 2.127 49 I HA -0.180 3.991 4.170 0.001 0.000 0.241 49 I C 2.924 179.062 176.117 0.035 0.000 1.075 49 I CA 1.597 62.913 61.300 0.027 0.000 1.334 49 I CB -0.428 37.586 38.000 0.023 0.000 1.040 49 I HN 0.238 nan 8.210 nan 0.000 0.405 50 E N 0.864 121.086 120.200 0.037 0.000 2.051 50 E HA -0.183 4.167 4.350 0.001 0.000 0.192 50 E C 2.261 178.893 176.600 0.054 0.000 0.991 50 E CA 1.166 57.594 56.400 0.047 0.000 0.799 50 E CB -0.390 29.339 29.700 0.048 0.000 0.748 50 E HN 0.443 nan 8.360 nan 0.000 0.449 51 R N 0.735 121.263 120.500 0.048 0.000 2.117 51 R HA -0.115 4.226 4.340 0.001 0.000 0.243 51 R C 2.530 178.871 176.300 0.067 0.000 1.143 51 R CA 1.660 57.794 56.100 0.056 0.000 0.968 51 R CB -0.474 29.853 30.300 0.045 0.000 0.863 51 R HN 0.217 nan 8.270 nan 0.000 0.444 52 S N 0.122 115.855 115.700 0.054 0.000 2.428 52 S HA -0.049 4.422 4.470 0.001 0.000 0.230 52 S C 2.082 176.719 174.600 0.061 0.000 1.014 52 S CA 0.879 59.110 58.200 0.052 0.000 0.957 52 S CB -0.155 63.067 63.200 0.037 0.000 0.784 52 S HN 0.054 nan 8.310 nan 0.000 0.499 53 V N 2.064 122.017 119.914 0.065 0.000 2.323 53 V HA -0.060 4.061 4.120 0.001 0.000 0.244 53 V C 2.583 178.749 176.094 0.119 0.000 1.041 53 V CA 1.713 64.056 62.300 0.072 0.000 1.025 53 V CB -0.780 31.080 31.823 0.062 0.000 0.656 53 V HN 0.475 nan 8.190 nan 0.000 0.451 54 L N -0.663 120.649 121.223 0.149 0.000 2.012 54 L HA -0.237 4.104 4.340 0.001 0.000 0.210 54 L C 2.452 179.511 176.870 0.316 0.000 1.073 54 L CA 1.632 56.636 54.840 0.272 0.000 0.748 54 L CB -0.657 41.510 42.059 0.181 0.000 0.891 54 L HN 0.303 nan 8.230 nan 0.000 0.431 55 L N -0.616 120.718 121.223 0.185 0.000 2.042 55 L HA -0.234 4.107 4.340 0.001 0.000 0.210 55 L C 2.794 179.708 176.870 0.075 0.000 1.076 55 L CA 1.388 56.303 54.840 0.125 0.000 0.749 55 L CB -0.470 41.639 42.059 0.083 0.000 0.893 55 L HN 0.191 nan 8.230 nan 0.000 0.432 56 R N -0.644 119.898 120.500 0.070 0.000 2.189 56 R HA -0.087 4.253 4.340 0.001 0.000 0.223 56 R C 2.142 178.459 176.300 0.027 0.000 1.092 56 R CA 1.114 57.237 56.100 0.038 0.000 0.989 56 R CB -0.155 30.166 30.300 0.035 0.000 0.876 56 R HN 0.406 nan 8.270 nan 0.000 0.457 57 M N -1.506 118.137 119.600 0.071 0.000 2.514 57 M HA 0.139 4.620 4.480 0.001 0.000 0.258 57 M C 0.694 176.871 176.300 -0.205 0.000 1.119 57 M CA 0.843 56.168 55.300 0.042 0.000 1.111 57 M CB 0.998 33.749 32.600 0.251 0.000 1.390 57 M HN 0.356 nan 8.290 nan 0.000 0.475 58 G N 0.793 109.434 108.800 -0.264 0.000 2.189 58 G HA2 -0.111 3.850 3.960 0.001 0.000 0.113 58 G HA3 -0.111 3.850 3.960 0.001 0.000 0.113 58 G C -0.616 173.838 174.900 -0.743 0.000 1.038 58 G CA -0.861 43.969 45.100 -0.450 0.000 0.704 58 G HN 0.250 nan 8.290 nan 0.000 0.490 59 F N 1.770 121.740 119.950 0.033 0.000 2.492 59 F HA 0.738 5.265 4.527 0.000 0.000 0.327 59 F C 1.174 176.992 175.800 0.031 0.000 1.079 59 F CA -0.403 57.618 58.000 0.035 0.000 0.967 59 F CB 1.723 40.750 39.000 0.045 0.000 1.169 59 F HN 0.260 nan 8.300 nan 0.000 0.472 60 S N 0.188 116.000 115.700 0.186 0.000 2.598 60 S HA 0.060 4.531 4.470 0.001 0.000 0.256 60 S C 1.266 175.942 174.600 0.127 0.000 1.350 60 S CA -0.043 58.227 58.200 0.116 0.000 0.984 60 S CB 0.754 64.009 63.200 0.091 0.000 0.930 60 S HN 0.769 nan 8.310 nan 0.000 0.577 61 S N 1.134 116.885 115.700 0.085 0.000 2.368 61 S HA -0.079 4.392 4.470 0.001 0.000 0.224 61 S C 1.927 176.567 174.600 0.067 0.000 1.029 61 S CA 0.932 59.175 58.200 0.072 0.000 0.988 61 S CB -1.077 62.153 63.200 0.051 0.000 0.838 61 S HN 0.648 nan 8.310 nan 0.000 0.462 62 L N 1.254 122.515 121.223 0.063 0.000 2.043 62 L HA -0.169 4.172 4.340 0.001 0.000 0.212 62 L C 2.896 179.804 176.870 0.063 0.000 1.075 62 L CA 1.992 56.865 54.840 0.055 0.000 0.752 62 L CB -0.689 41.401 42.059 0.052 0.000 0.891 62 L HN 0.461 nan 8.230 nan 0.000 0.432 63 E N -0.247 120.008 120.200 0.093 0.000 2.112 63 E HA -0.122 4.229 4.350 0.001 0.000 0.190 63 E C 2.273 178.909 176.600 0.061 0.000 0.979 63 E CA 0.954 57.413 56.400 0.098 0.000 0.814 63 E CB -0.100 29.716 29.700 0.194 0.000 0.762 63 E HN 0.465 nan 8.360 nan 0.000 0.460 64 A N 1.666 124.538 122.820 0.088 0.000 1.969 64 A HA -0.194 4.127 4.320 0.001 0.000 0.218 64 A C 2.031 179.638 177.584 0.038 0.000 1.169 64 A CA 1.245 53.319 52.037 0.061 0.000 0.635 64 A CB -0.286 18.772 19.000 0.098 0.000 0.810 64 A HN 0.032 nan 8.150 nan 0.000 0.445 65 K N -0.076 120.347 120.400 0.039 0.000 1.985 65 K HA -0.127 4.194 4.320 0.001 0.000 0.210 65 K C 2.247 178.854 176.600 0.013 0.000 1.047 65 K CA 1.319 57.620 56.287 0.023 0.000 0.932 65 K CB -0.407 32.106 32.500 0.021 0.000 0.716 65 K HN 0.330 nan 8.250 nan 0.000 0.439 66 A N 1.800 124.631 122.820 0.018 0.000 1.859 66 A HA -0.204 4.116 4.320 0.001 0.000 0.217 66 A C 2.195 179.796 177.584 0.030 0.000 1.198 66 A CA 1.998 54.044 52.037 0.015 0.000 0.629 66 A CB -0.847 18.173 19.000 0.033 0.000 0.830 66 A HN 0.404 nan 8.150 nan 0.000 0.446 67 I N -0.447 120.157 120.570 0.056 0.000 2.118 67 I HA -0.267 3.903 4.170 0.001 0.000 0.241 67 I C 2.330 178.504 176.117 0.095 0.000 1.070 67 I CA 1.600 62.974 61.300 0.124 0.000 1.327 67 I CB -0.456 37.559 38.000 0.024 0.000 1.034 67 I HN 0.176 nan 8.210 nan 0.000 0.405 68 V N 0.530 120.468 119.914 0.041 0.000 2.515 68 V HA -0.250 3.870 4.120 0.001 0.000 0.250 68 V C 2.028 178.109 176.094 -0.022 0.000 1.058 68 V CA 1.709 64.023 62.300 0.025 0.000 1.064 68 V CB -0.692 31.146 31.823 0.025 0.000 0.675 68 V HN 0.386 nan 8.190 nan 0.000 0.461 69 D N 0.594 120.968 120.400 -0.044 0.000 2.087 69 D HA -0.175 4.465 4.640 0.001 0.000 0.192 69 D C 2.231 178.427 176.300 -0.174 0.000 0.993 69 D CA 1.412 55.360 54.000 -0.087 0.000 0.828 69 D CB -0.260 40.493 40.800 -0.079 0.000 0.968 69 D HN 0.383 nan 8.370 nan 0.000 0.448 70 K N -0.080 120.155 120.400 -0.274 0.000 2.218 70 K HA -0.095 4.226 4.320 0.001 0.000 0.205 70 K C 2.085 178.295 176.600 -0.651 0.000 1.046 70 K CA 1.256 57.181 56.287 -0.604 0.000 0.933 70 K CB -0.136 31.760 32.500 -1.007 0.000 0.728 70 K HN 0.111 nan 8.250 nan 0.000 0.454 71 T N 1.134 115.498 114.554 -0.317 0.000 2.812 71 T HA -0.072 4.278 4.350 0.001 0.000 0.264 71 T C 1.826 176.474 174.700 -0.086 0.000 1.042 71 T CA 1.080 63.119 62.100 -0.103 0.000 1.140 71 T CB -0.055 68.862 68.868 0.081 0.000 0.870 71 T HN 0.167 nan 8.240 nan 0.000 0.445 72 M N 0.910 120.459 119.600 -0.085 0.000 2.175 72 M HA -0.089 4.392 4.480 0.001 0.000 0.264 72 M C 1.941 178.189 176.300 -0.086 0.000 1.063 72 M CA 1.230 56.493 55.300 -0.062 0.000 1.119 72 M CB -0.274 32.297 32.600 -0.048 0.000 1.377 72 M HN 0.085 nan 8.290 nan 0.000 0.415 73 D N 0.361 120.678 120.400 -0.139 0.000 2.104 73 D HA -0.137 4.504 4.640 0.001 0.000 0.194 73 D C 1.587 177.811 176.300 -0.128 0.000 0.994 73 D CA 1.333 55.248 54.000 -0.142 0.000 0.830 73 D CB -0.215 40.468 40.800 -0.194 0.000 0.959 73 D HN 0.305 nan 8.370 nan 0.000 0.452 74 R N -0.274 120.130 120.500 -0.159 0.000 2.325 74 R HA 0.226 4.567 4.340 0.001 0.000 0.214 74 R C 1.107 177.392 176.300 -0.026 0.000 0.961 74 R CA 0.435 56.484 56.100 -0.085 0.000 1.086 74 R CB 0.119 30.374 30.300 -0.076 0.000 1.037 74 R HN 0.103 nan 8.270 nan 0.000 0.493 75 G N 0.940 109.721 108.800 -0.031 0.000 2.305 75 G HA2 -0.236 3.725 3.960 0.001 0.000 0.287 75 G HA3 -0.236 3.725 3.960 0.001 0.000 0.287 75 G C 0.259 175.168 174.900 0.015 0.000 1.036 75 G CA -0.100 44.995 45.100 -0.008 0.000 0.887 75 G HN 0.218 nan 8.290 nan 0.000 0.505 76 L N -0.293 120.948 121.223 0.030 0.000 2.728 76 L HA 0.403 4.744 4.340 0.001 0.000 0.238 76 L C 2.462 179.369 176.870 0.061 0.000 1.143 76 L CA 0.174 55.049 54.840 0.059 0.000 0.937 76 L CB -0.177 41.950 42.059 0.113 0.000 1.225 76 L HN 0.302 nan 8.230 nan 0.000 0.507 77 M N -0.754 118.873 119.600 0.045 0.000 2.267 77 M HA -0.072 4.408 4.480 0.001 0.000 0.263 77 M C 2.034 178.365 176.300 0.053 0.000 1.063 77 M CA 1.339 56.667 55.300 0.048 0.000 1.090 77 M CB -1.454 31.164 32.600 0.030 0.000 1.392 77 M HN 0.344 nan 8.290 nan 0.000 0.422 78 G N -0.122 108.706 108.800 0.046 0.000 2.559 78 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 78 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 78 G C 1.707 176.648 174.900 0.069 0.000 1.126 78 G CA 0.498 45.627 45.100 0.048 0.000 0.778 78 G HN 0.285 nan 8.290 nan 0.000 0.543 79 K N -0.017 120.431 120.400 0.081 0.000 2.284 79 K HA 0.245 4.566 4.320 0.001 0.000 0.198 79 K C 1.107 177.828 176.600 0.203 0.000 1.048 79 K CA 0.540 56.903 56.287 0.125 0.000 0.987 79 K CB 0.040 32.554 32.500 0.023 0.000 0.800 79 K HN 0.427 nan 8.250 nan 0.000 0.486 80 G N 0.590 109.472 108.800 0.136 0.000 3.209 80 G HA2 -0.032 3.928 3.960 0.001 0.000 0.686 80 G HA3 -0.032 3.928 3.960 0.001 0.000 0.686 80 G C 0.646 175.631 174.900 0.141 0.000 1.065 80 G CA -0.183 44.995 45.100 0.130 0.000 0.812 80 G HN 0.183 nan 8.290 nan 0.000 0.573 81 A N 1.348 124.234 122.820 0.111 0.000 1.972 81 A HA 0.285 4.606 4.320 0.001 0.000 0.219 81 A C 2.712 180.356 177.584 0.100 0.000 1.169 81 A CA 2.531 54.636 52.037 0.113 0.000 0.635 81 A CB -0.511 18.547 19.000 0.096 0.000 0.810 81 A HN 2.255 nan 8.150 nan 0.000 0.446 82 G N -1.720 107.145 108.800 0.108 0.000 2.403 82 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 82 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 82 G C 1.429 176.436 174.900 0.180 0.000 1.154 82 G CA 1.053 46.226 45.100 0.122 0.000 0.784 82 G HN 0.777 nan 8.290 nan 0.000 0.538 83 H N -0.216 118.886 119.070 0.053 0.000 2.353 83 H HA -0.131 4.425 4.556 0.001 0.000 0.298 83 H C 2.493 177.881 175.328 0.099 0.000 1.103 83 H CA 0.973 57.064 56.048 0.072 0.000 1.293 83 H CB 0.181 29.971 29.762 0.046 0.000 1.372 83 H HN 0.226 nan 8.280 nan 0.000 0.501 84 I N 0.235 120.891 120.570 0.144 0.000 2.179 84 I HA -0.221 3.950 4.170 0.001 0.000 0.242 84 I C 2.576 178.676 176.117 -0.028 0.000 1.088 84 I CA 0.790 62.086 61.300 -0.006 0.000 1.357 84 I CB -1.171 36.814 38.000 -0.025 0.000 1.051 84 I HN 0.200 nan 8.210 nan 0.000 0.409 85 V N -0.075 119.846 119.914 0.010 0.000 2.490 85 V HA -0.300 3.821 4.120 0.001 0.000 0.250 85 V C 2.375 178.518 176.094 0.083 0.000 1.061 85 V CA 1.554 63.850 62.300 -0.007 0.000 1.064 85 V CB -0.979 30.840 31.823 -0.005 0.000 0.670 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 Y N 1.941 122.268 120.300 0.045 0.000 2.114 86 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 86 Y C 2.572 178.488 175.900 0.027 0.000 1.143 86 Y CA 2.660 60.797 58.100 0.061 0.000 1.135 86 Y CB -0.691 37.833 38.460 0.107 0.000 0.980 86 Y HN 0.172 nan 8.280 nan 0.000 0.499 87 K N 0.587 121.043 120.400 0.093 0.000 2.009 87 K HA -0.170 4.151 4.320 0.001 0.000 0.210 87 K C 1.829 178.328 176.600 -0.168 0.000 1.049 87 K CA 2.052 58.305 56.287 -0.056 0.000 0.929 87 K CB -1.485 30.988 32.500 -0.045 0.000 0.714 87 K HN 0.409 nan 8.250 nan 0.000 0.440 88 I N 1.367 121.834 120.570 -0.173 0.000 2.264 88 I HA -0.210 3.960 4.170 0.001 0.000 0.248 88 I C 2.864 178.818 176.117 -0.271 0.000 1.111 88 I CA 1.428 62.576 61.300 -0.254 0.000 1.382 88 I CB -1.458 36.374 38.000 -0.279 0.000 1.060 88 I HN 0.468 nan 8.210 nan 0.000 0.418 89 A N 0.591 123.283 122.820 -0.214 0.000 1.883 89 A HA -0.234 4.086 4.320 0.001 0.000 0.217 89 A C 2.431 179.875 177.584 -0.233 0.000 1.186 89 A CA 1.763 53.681 52.037 -0.198 0.000 0.624 89 A CB -0.448 18.456 19.000 -0.159 0.000 0.822 89 A HN 0.361 nan 8.150 nan 0.000 0.444 90 K N -0.682 119.538 120.400 -0.299 0.000 2.007 90 K HA -0.052 4.269 4.320 0.001 0.000 0.206 90 K C 1.971 178.456 176.600 -0.191 0.000 1.047 90 K CA 1.127 57.257 56.287 -0.262 0.000 0.937 90 K CB -0.163 32.137 32.500 -0.334 0.000 0.718 90 K HN 0.413 nan 8.250 nan 0.000 0.438 91 E N 0.728 120.813 120.200 -0.192 0.000 2.267 91 E HA -0.169 4.181 4.350 0.001 0.000 0.197 91 E C 1.255 177.744 176.600 -0.185 0.000 0.998 91 E CA 1.000 57.301 56.400 -0.165 0.000 0.830 91 E CB 0.193 29.797 29.700 -0.161 0.000 0.751 91 E HN 0.112 nan 8.360 nan 0.000 0.491 92 K N 0.027 120.286 120.400 -0.235 0.000 2.358 92 K HA 0.094 4.414 4.320 0.001 0.000 0.200 92 K C -0.203 176.298 176.600 -0.165 0.000 1.030 92 K CA -0.088 56.051 56.287 -0.248 0.000 1.097 92 K CB -0.016 32.220 32.500 -0.440 0.000 0.862 92 K HN 0.175 nan 8.250 nan 0.000 0.534 93 N N 1.583 120.197 118.700 -0.142 0.000 2.738 93 N HA -0.198 4.543 4.740 0.001 0.000 0.249 93 N C -0.365 175.095 175.510 -0.082 0.000 1.047 93 N CA 0.523 53.512 53.050 -0.100 0.000 0.707 93 N CB -1.688 36.755 38.487 -0.074 0.000 0.937 93 N HN 0.388 nan 8.380 nan 0.000 0.545 94 I N -4.231 116.282 120.570 -0.095 0.000 3.002 94 I HA 0.611 4.781 4.170 0.001 0.000 0.310 94 I C 0.686 176.775 176.117 -0.046 0.000 1.087 94 I CA -1.290 59.977 61.300 -0.056 0.000 1.017 94 I CB 1.854 39.829 38.000 -0.041 0.000 1.226 94 I HN 0.063 nan 8.210 nan 0.000 0.443 95 S N 1.863 117.555 115.700 -0.012 0.000 2.579 95 S HA 0.163 4.634 4.470 0.001 0.000 0.275 95 S C 1.065 175.686 174.600 0.035 0.000 1.345 95 S CA -0.612 57.591 58.200 0.004 0.000 1.031 95 S CB 1.497 64.704 63.200 0.012 0.000 0.892 95 S HN 0.538 nan 8.310 nan 0.000 0.529 96 V N 2.481 122.429 119.914 0.058 0.000 2.252 96 V HA -0.232 3.888 4.120 0.001 0.000 0.249 96 V C 2.906 179.142 176.094 0.237 0.000 1.056 96 V CA 2.516 64.904 62.300 0.146 0.000 1.022 96 V CB -1.223 30.700 31.823 0.166 0.000 0.641 96 V HN 1.000 nan 8.190 nan 0.000 0.445 97 R N 0.684 121.248 120.500 0.106 0.000 2.112 97 R HA -0.209 4.132 4.340 0.001 0.000 0.242 97 R C 2.144 178.573 176.300 0.214 0.000 1.137 97 R CA 2.132 58.277 56.100 0.075 0.000 0.944 97 R CB -0.670 29.605 30.300 -0.040 0.000 0.857 97 R HN 0.562 nan 8.270 nan 0.000 0.435 98 E N -0.379 119.901 120.200 0.133 0.000 2.152 98 E HA -0.060 4.291 4.350 0.001 0.000 0.192 98 E C 1.867 178.555 176.600 0.146 0.000 0.983 98 E CA 1.098 57.572 56.400 0.123 0.000 0.818 98 E CB -0.181 29.565 29.700 0.078 0.000 0.758 98 E HN 0.489 nan 8.360 nan 0.000 0.467 99 A N 1.201 124.097 122.820 0.126 0.000 1.873 99 A HA -0.059 4.261 4.320 0.001 0.000 0.215 99 A C 2.463 180.090 177.584 0.070 0.000 1.186 99 A CA 1.811 53.897 52.037 0.081 0.000 0.616 99 A CB -1.002 17.997 19.000 -0.001 0.000 0.823 99 A HN 0.325 nan 8.150 nan 0.000 0.442 100 G N -0.310 108.565 108.800 0.124 0.000 2.404 100 G HA2 -0.116 3.845 3.960 0.001 0.000 0.215 100 G HA3 -0.116 3.845 3.960 0.001 0.000 0.215 100 G C 1.488 176.364 174.900 -0.039 0.000 1.174 100 G CA 1.137 46.138 45.100 -0.165 0.000 0.780 100 G HN 0.437 nan 8.290 nan 0.000 0.537 101 L N 1.485 122.833 121.223 0.209 0.000 2.042 101 L HA 0.063 4.404 4.340 0.001 0.000 0.210 101 L C 3.103 180.020 176.870 0.078 0.000 1.076 101 L CA 2.107 57.042 54.840 0.157 0.000 0.749 101 L CB -0.757 41.406 42.059 0.174 0.000 0.893 101 L HN 0.256 nan 8.230 nan 0.000 0.432 102 A N -0.526 122.340 122.820 0.077 0.000 1.865 102 A HA -0.228 4.093 4.320 0.001 0.000 0.217 102 A C 2.272 179.845 177.584 -0.017 0.000 1.191 102 A CA 2.241 54.294 52.037 0.027 0.000 0.623 102 A CB -1.028 18.065 19.000 0.154 0.000 0.826 102 A HN 0.488 nan 8.150 nan 0.000 0.444 103 L N 0.412 121.612 121.223 -0.039 0.000 2.046 103 L HA -0.200 4.140 4.340 0.001 0.000 0.208 103 L C 3.009 180.019 176.870 0.234 0.000 1.077 103 L CA 1.659 56.452 54.840 -0.078 0.000 0.747 103 L CB -0.480 41.402 42.059 -0.296 0.000 0.896 103 L HN 0.631 nan 8.230 nan 0.000 0.432 104 S N -0.596 115.167 115.700 0.104 0.000 2.419 104 S HA -0.197 4.274 4.470 0.001 0.000 0.233 104 S C 1.571 176.239 174.600 0.112 0.000 1.016 104 S CA 1.200 59.466 58.200 0.110 0.000 0.974 104 S CB -0.299 62.928 63.200 0.046 0.000 0.786 104 S HN 0.520 nan 8.310 nan 0.000 0.492 105 E N 0.409 120.666 120.200 0.095 0.000 2.479 105 E HA 0.343 4.694 4.350 0.001 0.000 0.193 105 E C 1.158 177.809 176.600 0.086 0.000 1.049 105 E CA 0.230 56.670 56.400 0.066 0.000 0.870 105 E CB 0.160 29.877 29.700 0.029 0.000 0.944 105 E HN 0.706 nan 8.360 nan 0.000 0.492 106 G N 1.520 110.439 108.800 0.198 0.000 2.179 106 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 106 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 106 G C 0.109 175.184 174.900 0.292 0.000 0.990 106 G CA -0.290 44.977 45.100 0.277 0.000 0.646 106 G HN 0.126 nan 8.290 nan 0.000 0.517 107 K N -0.744 119.683 120.400 0.045 0.000 2.098 107 K HA 0.593 4.913 4.320 0.001 0.000 0.258 107 K C 0.591 177.011 176.600 -0.299 0.000 0.973 107 K CA -0.741 55.417 56.287 -0.215 0.000 0.898 107 K CB 0.920 33.124 32.500 -0.492 0.000 1.057 107 K HN 0.301 nan 8.250 nan 0.000 0.447 108 Y N -2.319 117.920 120.300 -0.100 0.000 4.841 108 Y HA -0.226 4.324 4.550 0.001 0.000 0.242 108 Y C 0.527 176.268 175.900 -0.266 0.000 1.002 108 Y CA 0.218 58.201 58.100 -0.194 0.000 2.011 108 Y CB -2.811 35.491 38.460 -0.263 0.000 1.554 108 Y HN 0.767 nan 8.280 nan 0.000 0.618 109 W N 0.535 121.886 121.300 0.084 0.000 2.418 109 W HA -0.016 4.644 4.660 0.000 0.000 0.292 109 W C 2.342 178.881 176.519 0.035 0.000 1.213 109 W CA 2.200 59.570 57.345 0.043 0.000 1.283 109 W CB -0.714 28.752 29.460 0.010 0.000 1.119 109 W HN 0.389 nan 8.180 nan 0.000 0.542 110 D N 0.313 120.848 120.400 0.225 0.000 2.104 110 D HA -0.217 4.424 4.640 0.001 0.000 0.194 110 D C 1.400 177.758 176.300 0.097 0.000 0.994 110 D CA 1.927 56.010 54.000 0.139 0.000 0.830 110 D CB -0.824 40.036 40.800 0.100 0.000 0.959 110 D HN 0.149 nan 8.370 nan 0.000 0.452 111 D N 0.210 120.657 120.400 0.080 0.000 2.117 111 D HA -0.042 4.598 4.640 0.001 0.000 0.197 111 D C 2.586 178.886 176.300 -0.000 0.000 0.987 111 D CA 1.587 55.603 54.000 0.027 0.000 0.829 111 D CB -0.376 40.424 40.800 -0.000 0.000 0.961 111 D HN 0.491 nan 8.370 nan 0.000 0.460 112 A N 1.086 123.902 122.820 -0.006 0.000 1.898 112 A HA -0.098 4.223 4.320 0.001 0.000 0.216 112 A C 2.395 180.008 177.584 0.049 0.000 1.181 112 A CA 0.587 52.605 52.037 -0.031 0.000 0.620 112 A CB -0.698 18.220 19.000 -0.137 0.000 0.819 112 A HN 0.142 nan 8.150 nan 0.000 0.442 113 I N -0.363 120.277 120.570 0.118 0.000 2.194 113 I HA -0.287 3.884 4.170 0.001 0.000 0.246 113 I C 1.730 177.874 176.117 0.045 0.000 1.093 113 I CA 1.134 62.492 61.300 0.096 0.000 1.355 113 I CB -0.316 37.748 38.000 0.106 0.000 1.046 113 I HN 0.490 nan 8.210 nan 0.000 0.413 114 Q N 0.000 119.819 119.800 0.032 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 114 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481