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 3kik_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDTAQLKSQI QQYLVESGNY ELISNELKAR LLQEGWVDKV KDLTKSEMNI DATA SEQUENCE NESTNFTQIL STVEPKALEM VSDSTRETVL KQIREFLEEI VDTQ 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.303 176.300 0.005 0.000 1.140 3 M CA 0.000 55.303 55.300 0.004 0.000 0.988 3 M CB 0.000 32.603 32.600 0.004 0.000 1.302 4 D N 0.809 121.211 120.400 0.005 0.000 2.755 4 D HA -0.201 4.438 4.640 -0.001 0.000 0.227 4 D C 0.447 176.751 176.300 0.006 0.000 1.211 4 D CA 1.419 55.422 54.000 0.005 0.000 0.663 4 D CB -1.536 39.267 40.800 0.005 0.000 0.983 4 D HN 0.824 nan 8.370 nan 0.000 0.407 5 T N -4.542 110.015 114.554 0.005 0.000 3.107 5 T HA 0.458 4.808 4.350 -0.001 0.000 0.249 5 T C 1.977 176.681 174.700 0.005 0.000 1.096 5 T CA 0.484 62.588 62.100 0.007 0.000 1.012 5 T CB 0.606 69.477 68.868 0.006 0.000 0.977 5 T HN 0.432 nan 8.240 nan 0.000 0.527 6 A N 2.102 124.923 122.820 0.003 0.000 1.845 6 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 6 A C 2.440 180.024 177.584 -0.000 0.000 1.195 6 A CA 1.952 53.989 52.037 -0.000 0.000 0.616 6 A CB -1.059 17.940 19.000 -0.002 0.000 0.832 6 A HN 0.491 nan 8.150 nan 0.000 0.443 7 Q N -0.446 119.356 119.800 0.003 0.000 2.096 7 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 7 Q C 1.864 177.869 176.000 0.009 0.000 0.982 7 Q CA 1.967 57.772 55.803 0.003 0.000 0.850 7 Q CB -0.632 28.111 28.738 0.007 0.000 0.901 7 Q HN 0.574 nan 8.270 nan 0.000 0.422 8 L N 0.757 121.990 121.223 0.016 0.000 1.989 8 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 8 L C 2.207 179.093 176.870 0.026 0.000 1.071 8 L CA 2.454 57.311 54.840 0.028 0.000 0.749 8 L CB -0.899 41.176 42.059 0.026 0.000 0.890 8 L HN 0.282 nan 8.230 nan 0.000 0.431 9 K N -0.904 119.503 120.400 0.013 0.000 2.113 9 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 9 K C 2.333 178.929 176.600 -0.008 0.000 1.047 9 K CA 1.606 57.897 56.287 0.005 0.000 0.928 9 K CB -0.329 32.170 32.500 -0.001 0.000 0.716 9 K HN 0.554 nan 8.250 nan 0.000 0.446 10 S N 0.238 115.928 115.700 -0.017 0.000 2.354 10 S HA -0.195 4.275 4.470 -0.001 0.000 0.219 10 S C 2.033 176.588 174.600 -0.075 0.000 1.035 10 S CA 1.248 59.424 58.200 -0.040 0.000 1.037 10 S CB -0.297 62.882 63.200 -0.036 0.000 0.956 10 S HN 0.356 nan 8.310 nan 0.000 0.428 11 Q N 0.448 120.207 119.800 -0.068 0.000 2.135 11 Q HA -0.084 4.256 4.340 -0.001 0.000 0.204 11 Q C 2.291 178.192 176.000 -0.164 0.000 0.981 11 Q CA 1.218 56.926 55.803 -0.157 0.000 0.856 11 Q CB -0.522 28.216 28.738 0.000 0.000 0.902 11 Q HN 0.562 nan 8.270 nan 0.000 0.425 12 I N 0.892 121.493 120.570 0.050 0.000 2.113 12 I HA -0.287 3.883 4.170 -0.001 0.000 0.238 12 I C 2.396 178.548 176.117 0.058 0.000 1.070 12 I CA 1.354 62.748 61.300 0.155 0.000 1.332 12 I CB -1.282 36.777 38.000 0.098 0.000 1.044 12 I HN 0.322 nan 8.210 nan 0.000 0.402 13 Q N 0.329 120.120 119.800 -0.016 0.000 2.096 13 Q HA -0.299 4.041 4.340 -0.001 0.000 0.208 13 Q C 2.248 178.196 176.000 -0.086 0.000 0.993 13 Q CA 2.029 57.804 55.803 -0.047 0.000 0.862 13 Q CB -0.257 28.446 28.738 -0.059 0.000 0.915 13 Q HN 0.608 nan 8.270 nan 0.000 0.416 14 Q N -0.666 119.034 119.800 -0.167 0.000 2.096 14 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 14 Q C 1.788 177.682 176.000 -0.178 0.000 0.982 14 Q CA 1.669 57.341 55.803 -0.217 0.000 0.850 14 Q CB -0.177 28.354 28.738 -0.345 0.000 0.901 14 Q HN 0.479 nan 8.270 nan 0.000 0.422 15 Y N -0.091 120.215 120.300 0.010 0.000 2.242 15 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 15 Y C 1.965 177.859 175.900 -0.010 0.000 1.137 15 Y CA 0.578 58.684 58.100 0.011 0.000 1.181 15 Y CB -0.336 38.126 38.460 0.005 0.000 0.989 15 Y HN 0.048 nan 8.280 nan 0.000 0.527 16 L N -1.049 120.237 121.223 0.105 0.000 2.083 16 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 16 L C 2.313 179.148 176.870 -0.058 0.000 1.083 16 L CA 1.122 55.972 54.840 0.016 0.000 0.752 16 L CB -0.928 41.126 42.059 -0.008 0.000 0.899 16 L HN 0.040 nan 8.230 nan 0.000 0.433 17 V N -0.962 118.896 119.914 -0.094 0.000 2.427 17 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 17 V C 2.352 178.395 176.094 -0.085 0.000 1.051 17 V CA 1.423 63.595 62.300 -0.214 0.000 1.048 17 V CB -0.553 31.029 31.823 -0.402 0.000 0.666 17 V HN 0.467 nan 8.190 nan 0.000 0.456 18 E N 0.081 120.328 120.200 0.079 0.000 2.110 18 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 18 E C 2.305 178.986 176.600 0.135 0.000 0.988 18 E CA 1.464 58.001 56.400 0.229 0.000 0.804 18 E CB -0.221 29.602 29.700 0.206 0.000 0.745 18 E HN 0.504 nan 8.360 nan 0.000 0.458 19 S N -1.303 114.416 115.700 0.032 0.000 2.547 19 S HA -0.024 4.445 4.470 -0.001 0.000 0.235 19 S C 1.301 175.822 174.600 -0.131 0.000 0.980 19 S CA 1.046 59.235 58.200 -0.019 0.000 0.941 19 S CB 0.029 63.216 63.200 -0.021 0.000 0.763 19 S HN 0.484 nan 8.310 nan 0.000 0.532 20 G N 0.964 109.576 108.800 -0.313 0.000 2.229 20 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.189 20 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.189 20 G C 0.104 174.464 174.900 -0.901 0.000 1.000 20 G CA -0.008 44.640 45.100 -0.753 0.000 0.663 20 G HN 0.468 nan 8.290 nan 0.000 0.493 21 N N 1.031 119.433 118.700 -0.495 0.000 3.103 21 N HA 0.317 5.056 4.740 -0.001 0.000 0.305 21 N C 1.087 176.437 175.510 -0.266 0.000 1.232 21 N CA -0.419 52.442 53.050 -0.316 0.000 1.190 21 N CB -0.363 38.019 38.487 -0.174 0.000 1.461 21 N HN 0.357 nan 8.380 nan 0.000 0.538 22 Y N 0.160 120.385 120.300 -0.125 0.000 2.457 22 Y HA 0.023 4.572 4.550 -0.000 0.000 0.292 22 Y C 1.634 177.453 175.900 -0.135 0.000 1.125 22 Y CA 0.451 58.442 58.100 -0.181 0.000 1.254 22 Y CB 0.001 38.424 38.460 -0.062 0.000 1.012 22 Y HN 0.358 nan 8.280 nan 0.000 0.555 23 E N -0.286 119.938 120.200 0.040 0.000 2.347 23 E HA -0.100 4.250 4.350 -0.001 0.000 0.196 23 E C 1.925 178.514 176.600 -0.019 0.000 1.008 23 E CA 0.227 56.637 56.400 0.017 0.000 0.852 23 E CB -0.381 29.325 29.700 0.009 0.000 0.783 23 E HN 0.245 nan 8.360 nan 0.000 0.505 24 L N 0.555 121.748 121.223 -0.050 0.000 2.187 24 L HA -0.159 4.180 4.340 -0.001 0.000 0.213 24 L C 1.484 178.319 176.870 -0.058 0.000 1.100 24 L CA 1.333 56.137 54.840 -0.059 0.000 0.765 24 L CB -0.175 41.836 42.059 -0.081 0.000 0.904 24 L HN 0.139 nan 8.230 nan 0.000 0.437 25 I N -0.932 119.597 120.570 -0.068 0.000 2.193 25 I HA -0.194 3.976 4.170 -0.001 0.000 0.240 25 I C 2.614 178.709 176.117 -0.036 0.000 1.084 25 I CA 1.614 62.879 61.300 -0.058 0.000 1.365 25 I CB -1.794 36.170 38.000 -0.059 0.000 1.064 25 I HN 0.434 nan 8.210 nan 0.000 0.410 26 S N 1.449 117.136 115.700 -0.022 0.000 2.383 26 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 26 S C 1.703 176.295 174.600 -0.012 0.000 1.026 26 S CA 1.012 59.205 58.200 -0.013 0.000 0.981 26 S CB -0.607 62.594 63.200 0.003 0.000 0.818 26 S HN 0.379 nan 8.310 nan 0.000 0.472 27 N N 1.646 120.339 118.700 -0.011 0.000 2.270 27 N HA -0.013 4.726 4.740 -0.001 0.000 0.181 27 N C 1.738 177.241 175.510 -0.012 0.000 1.016 27 N CA 1.333 54.380 53.050 -0.006 0.000 0.870 27 N CB -0.448 38.035 38.487 -0.007 0.000 0.979 27 N HN 0.560 nan 8.380 nan 0.000 0.431 28 E N 0.876 121.063 120.200 -0.022 0.000 2.112 28 E HA -0.031 4.318 4.350 -0.001 0.000 0.190 28 E C 1.797 178.378 176.600 -0.031 0.000 0.979 28 E CA 0.239 56.624 56.400 -0.026 0.000 0.814 28 E CB -0.314 29.366 29.700 -0.033 0.000 0.762 28 E HN 0.194 nan 8.360 nan 0.000 0.460 29 L N 1.257 122.455 121.223 -0.041 0.000 2.012 29 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 29 L C 2.229 179.067 176.870 -0.054 0.000 1.073 29 L CA 2.137 56.938 54.840 -0.064 0.000 0.748 29 L CB -0.684 41.328 42.059 -0.079 0.000 0.891 29 L HN 0.070 nan 8.230 nan 0.000 0.431 30 K N -0.664 119.722 120.400 -0.022 0.000 2.074 30 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 30 K C 1.942 178.559 176.600 0.027 0.000 1.048 30 K CA 1.578 57.874 56.287 0.015 0.000 0.926 30 K CB -0.277 32.239 32.500 0.028 0.000 0.713 30 K HN 0.521 nan 8.250 nan 0.000 0.444 31 A N 1.530 124.356 122.820 0.012 0.000 1.930 31 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 31 A C 2.006 179.600 177.584 0.017 0.000 1.175 31 A CA 1.024 53.071 52.037 0.016 0.000 0.627 31 A CB -0.331 18.673 19.000 0.006 0.000 0.815 31 A HN 0.281 nan 8.150 nan 0.000 0.443 32 R N -0.339 120.161 120.500 -0.001 0.000 2.115 32 R HA -0.003 4.337 4.340 -0.001 0.000 0.230 32 R C 1.907 178.216 176.300 0.016 0.000 1.111 32 R CA 1.166 57.263 56.100 -0.005 0.000 0.976 32 R CB -0.650 29.630 30.300 -0.033 0.000 0.870 32 R HN 0.528 nan 8.270 nan 0.000 0.445 33 L N 0.567 121.803 121.223 0.022 0.000 2.156 33 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 33 L C 2.362 179.340 176.870 0.180 0.000 1.095 33 L CA 0.888 55.792 54.840 0.107 0.000 0.770 33 L CB -0.327 41.803 42.059 0.119 0.000 0.914 33 L HN 0.106 nan 8.230 nan 0.000 0.439 34 L N -0.933 120.362 121.223 0.119 0.000 2.095 34 L HA -0.142 4.197 4.340 -0.001 0.000 0.204 34 L C 2.646 179.560 176.870 0.073 0.000 1.080 34 L CA 0.653 55.553 54.840 0.100 0.000 0.759 34 L CB -0.427 41.675 42.059 0.073 0.000 0.914 34 L HN 0.222 nan 8.230 nan 0.000 0.439 35 Q N 1.307 121.140 119.800 0.055 0.000 2.096 35 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 35 Q C 1.941 177.970 176.000 0.049 0.000 0.982 35 Q CA 2.363 58.191 55.803 0.041 0.000 0.850 35 Q CB -0.150 28.605 28.738 0.028 0.000 0.901 35 Q HN 0.646 nan 8.270 nan 0.000 0.422 36 E N -1.904 118.335 120.200 0.064 0.000 2.299 36 E HA 0.059 4.408 4.350 -0.001 0.000 0.193 36 E C 0.848 177.505 176.600 0.094 0.000 0.998 36 E CA 0.719 57.162 56.400 0.072 0.000 0.851 36 E CB -0.037 29.708 29.700 0.076 0.000 0.795 36 E HN 0.426 nan 8.360 nan 0.000 0.492 37 G N 0.948 109.816 108.800 0.114 0.000 2.131 37 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.223 37 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.223 37 G C 0.165 175.142 174.900 0.128 0.000 0.990 37 G CA 0.131 45.289 45.100 0.097 0.000 0.671 37 G HN 0.447 nan 8.290 nan 0.000 0.521 38 W N 0.593 121.895 121.300 0.004 0.000 2.335 38 W HA -0.048 4.612 4.660 -0.001 0.000 0.311 38 W C 2.110 178.632 176.519 0.006 0.000 1.213 38 W CA 2.841 60.188 57.345 0.004 0.000 1.274 38 W CB -0.408 29.055 29.460 0.004 0.000 1.148 38 W HN 0.228 nan 8.180 nan 0.000 0.498 39 V N 0.680 120.638 119.914 0.073 0.000 2.287 39 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 39 V C 1.935 177.894 176.094 -0.225 0.000 1.053 39 V CA 2.499 64.706 62.300 -0.155 0.000 1.027 39 V CB -1.156 30.705 31.823 0.064 0.000 0.646 39 V HN 0.126 nan 8.190 nan 0.000 0.447 40 D N -0.316 120.018 120.400 -0.110 0.000 2.178 40 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 40 D C 2.228 178.443 176.300 -0.142 0.000 0.980 40 D CA 1.132 55.073 54.000 -0.098 0.000 0.842 40 D CB -0.051 40.723 40.800 -0.043 0.000 0.948 40 D HN 0.395 nan 8.370 nan 0.000 0.472 41 K N -0.444 119.843 120.400 -0.189 0.000 2.057 41 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 41 K C 2.107 178.545 176.600 -0.270 0.000 1.050 41 K CA 0.874 57.043 56.287 -0.196 0.000 0.935 41 K CB -0.015 32.378 32.500 -0.178 0.000 0.715 41 K HN 0.046 nan 8.250 nan 0.000 0.439 42 V N 1.848 121.484 119.914 -0.465 0.000 2.407 42 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 42 V C 2.258 178.198 176.094 -0.256 0.000 1.055 42 V CA 1.608 63.641 62.300 -0.445 0.000 1.049 42 V CB -0.408 30.979 31.823 -0.726 0.000 0.662 42 V HN 0.296 nan 8.190 nan 0.000 0.455 43 K N -0.061 120.208 120.400 -0.219 0.000 2.063 43 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 43 K C 1.817 178.359 176.600 -0.096 0.000 1.048 43 K CA 1.940 58.150 56.287 -0.128 0.000 0.928 43 K CB -0.131 32.309 32.500 -0.101 0.000 0.713 43 K HN 0.472 nan 8.250 nan 0.000 0.442 44 D N 0.342 120.682 120.400 -0.100 0.000 2.162 44 D HA -0.121 4.519 4.640 -0.001 0.000 0.203 44 D C 1.734 177.992 176.300 -0.069 0.000 0.967 44 D CA 0.506 54.463 54.000 -0.072 0.000 0.840 44 D CB -0.179 40.583 40.800 -0.064 0.000 0.972 44 D HN 0.091 nan 8.370 nan 0.000 0.482 45 L N 0.969 122.139 121.223 -0.090 0.000 2.127 45 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 45 L C 1.957 178.786 176.870 -0.069 0.000 1.089 45 L CA 1.649 56.443 54.840 -0.078 0.000 0.757 45 L CB -0.853 41.149 42.059 -0.095 0.000 0.899 45 L HN -0.065 nan 8.230 nan 0.000 0.434 46 T N -0.540 113.969 114.554 -0.076 0.000 2.737 46 T HA -0.187 4.163 4.350 -0.001 0.000 0.265 46 T C 1.884 176.560 174.700 -0.040 0.000 1.038 46 T CA 1.733 63.799 62.100 -0.057 0.000 1.144 46 T CB -0.133 68.704 68.868 -0.051 0.000 0.866 46 T HN 0.345 nan 8.240 nan 0.000 0.434 47 K N 1.039 121.417 120.400 -0.037 0.000 2.063 47 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 47 K C 2.754 179.339 176.600 -0.025 0.000 1.048 47 K CA 1.484 57.755 56.287 -0.027 0.000 0.928 47 K CB -0.197 32.287 32.500 -0.026 0.000 0.713 47 K HN 0.175 nan 8.250 nan 0.000 0.442 48 S N 1.172 116.854 115.700 -0.031 0.000 2.359 48 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 48 S C 1.724 176.309 174.600 -0.025 0.000 1.035 48 S CA 1.229 59.412 58.200 -0.027 0.000 1.018 48 S CB -0.192 62.990 63.200 -0.030 0.000 0.876 48 S HN 0.272 nan 8.310 nan 0.000 0.448 49 E N 1.116 121.297 120.200 -0.031 0.000 2.077 49 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 49 E C 2.013 178.599 176.600 -0.024 0.000 0.989 49 E CA 0.882 57.263 56.400 -0.031 0.000 0.800 49 E CB -0.383 29.292 29.700 -0.042 0.000 0.746 49 E HN 0.535 nan 8.360 nan 0.000 0.452 50 M N 0.727 120.315 119.600 -0.020 0.000 2.159 50 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 50 M C 1.657 177.951 176.300 -0.010 0.000 1.063 50 M CA 0.973 56.266 55.300 -0.012 0.000 1.110 50 M CB -0.116 32.481 32.600 -0.006 0.000 1.374 50 M HN -0.027 nan 8.290 nan 0.000 0.411 51 N N 0.445 119.138 118.700 -0.012 0.000 2.270 51 N HA -0.004 4.736 4.740 -0.001 0.000 0.181 51 N C 1.578 177.082 175.510 -0.010 0.000 1.016 51 N CA 1.117 54.161 53.050 -0.010 0.000 0.870 51 N CB -0.204 38.276 38.487 -0.011 0.000 0.979 51 N HN 0.376 nan 8.380 nan 0.000 0.431 52 I N 1.045 121.608 120.570 -0.012 0.000 2.110 52 I HA -0.255 3.915 4.170 -0.001 0.000 0.236 52 I C 1.219 177.330 176.117 -0.010 0.000 1.068 52 I CA 1.343 62.636 61.300 -0.012 0.000 1.333 52 I CB -0.129 37.862 38.000 -0.015 0.000 1.054 52 I HN 0.107 nan 8.210 nan 0.000 0.402 53 N N -0.156 118.537 118.700 -0.011 0.000 2.336 53 N HA -0.059 4.681 4.740 -0.001 0.000 0.177 53 N C 0.455 175.962 175.510 -0.005 0.000 1.018 53 N CA 0.334 53.378 53.050 -0.009 0.000 0.878 53 N CB 0.088 38.568 38.487 -0.012 0.000 0.997 53 N HN 0.158 nan 8.380 nan 0.000 0.433 54 E N -0.705 119.492 120.200 -0.005 0.000 3.370 54 E HA -0.202 4.147 4.350 -0.001 0.000 0.291 54 E C -0.882 175.720 176.600 0.002 0.000 0.916 54 E CA 0.569 56.968 56.400 -0.001 0.000 0.981 54 E CB -1.234 28.465 29.700 -0.002 0.000 1.498 54 E HN 0.435 nan 8.360 nan 0.000 0.452 55 S N -0.556 115.146 115.700 0.003 0.000 2.489 55 S HA 0.285 4.754 4.470 -0.001 0.000 0.277 55 S C 0.917 175.525 174.600 0.014 0.000 1.230 55 S CA -0.031 58.174 58.200 0.008 0.000 1.053 55 S CB 1.685 64.890 63.200 0.008 0.000 0.955 55 S HN 0.094 nan 8.310 nan 0.000 0.488 56 T N 2.625 117.191 114.554 0.021 0.000 3.155 56 T HA -0.014 4.336 4.350 -0.001 0.000 0.264 56 T C 0.916 175.648 174.700 0.054 0.000 1.160 56 T CA 0.131 62.251 62.100 0.032 0.000 1.075 56 T CB -0.813 68.073 68.868 0.031 0.000 0.921 56 T HN 0.774 nan 8.240 nan 0.000 0.533 57 N N 0.877 119.606 118.700 0.048 0.000 2.412 57 N HA -0.066 4.673 4.740 -0.001 0.000 0.254 57 N C 0.623 176.192 175.510 0.100 0.000 1.232 57 N CA 0.057 53.151 53.050 0.073 0.000 0.880 57 N CB 0.332 38.846 38.487 0.044 0.000 1.076 57 N HN 0.203 nan 8.380 nan 0.000 0.458 58 F N 3.800 123.749 119.950 -0.001 0.000 2.187 58 F HA -0.007 4.520 4.527 -0.001 0.000 0.295 58 F C 2.100 177.900 175.800 0.001 0.000 1.091 58 F CA 1.015 59.015 58.000 -0.001 0.000 1.308 58 F CB -0.283 38.717 39.000 0.000 0.000 1.030 58 F HN 0.474 nan 8.300 nan 0.000 0.487 59 T N 0.656 115.191 114.554 -0.030 0.000 2.701 59 T HA -0.162 4.188 4.350 -0.001 0.000 0.263 59 T C 1.852 176.444 174.700 -0.179 0.000 1.040 59 T CA 1.555 63.573 62.100 -0.138 0.000 1.147 59 T CB -0.235 68.660 68.868 0.046 0.000 0.865 59 T HN 0.246 nan 8.240 nan 0.000 0.426 60 Q N 0.437 120.182 119.800 -0.093 0.000 2.170 60 Q HA -0.002 4.337 4.340 -0.001 0.000 0.203 60 Q C 2.319 178.252 176.000 -0.111 0.000 0.976 60 Q CA 0.913 56.669 55.803 -0.079 0.000 0.858 60 Q CB -0.425 28.289 28.738 -0.039 0.000 0.907 60 Q HN 0.435 nan 8.270 nan 0.000 0.433 61 I N 0.331 120.816 120.570 -0.142 0.000 2.439 61 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 61 I C 2.160 178.149 176.117 -0.214 0.000 1.139 61 I CA 0.555 61.769 61.300 -0.145 0.000 1.438 61 I CB -0.929 37.004 38.000 -0.112 0.000 1.085 61 I HN 0.154 nan 8.210 nan 0.000 0.427 62 L N -0.063 120.940 121.223 -0.366 0.000 2.291 62 L HA -0.046 4.294 4.340 -0.001 0.000 0.214 62 L C 2.559 179.307 176.870 -0.203 0.000 1.120 62 L CA 1.176 55.785 54.840 -0.385 0.000 0.799 62 L CB -0.457 41.181 42.059 -0.702 0.000 0.925 62 L HN 0.070 nan 8.230 nan 0.000 0.446 63 S N -1.540 114.063 115.700 -0.162 0.000 2.399 63 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 63 S C 1.955 176.515 174.600 -0.066 0.000 1.022 63 S CA 1.865 60.010 58.200 -0.092 0.000 0.983 63 S CB -0.303 62.854 63.200 -0.072 0.000 0.803 63 S HN 0.771 nan 8.310 nan 0.000 0.480 64 T N -2.171 112.340 114.554 -0.072 0.000 3.034 64 T HA 0.201 4.551 4.350 -0.001 0.000 0.248 64 T C 1.669 176.341 174.700 -0.046 0.000 1.040 64 T CA 0.715 62.786 62.100 -0.049 0.000 1.107 64 T CB -0.354 68.487 68.868 -0.044 0.000 0.932 64 T HN 0.139 nan 8.240 nan 0.000 0.474 65 V N 1.722 121.596 119.914 -0.067 0.000 2.515 65 V HA -0.050 4.069 4.120 -0.001 0.000 0.250 65 V C 2.716 178.793 176.094 -0.029 0.000 1.058 65 V CA 2.028 64.293 62.300 -0.059 0.000 1.064 65 V CB -0.574 31.198 31.823 -0.085 0.000 0.675 65 V HN 0.586 nan 8.190 nan 0.000 0.461 66 E N 0.152 120.334 120.200 -0.030 0.000 2.028 66 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 66 E C -0.193 176.429 176.600 0.038 0.000 0.984 66 E CA 1.233 57.640 56.400 0.012 0.000 0.800 66 E CB -0.676 29.020 29.700 -0.006 0.000 0.758 66 E HN 0.473 nan 8.360 nan 0.000 0.448 67 P HA -0.182 nan 4.420 nan 0.000 0.216 67 P C 0.725 178.049 177.300 0.041 0.000 1.153 67 P CA 1.711 64.826 63.100 0.024 0.000 0.858 67 P CB -0.015 31.690 31.700 0.008 0.000 0.789 68 K N -0.552 119.868 120.400 0.034 0.000 2.097 68 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 68 K C 2.196 178.852 176.600 0.094 0.000 1.050 68 K CA 1.373 57.686 56.287 0.044 0.000 0.938 68 K CB -0.661 31.848 32.500 0.015 0.000 0.718 68 K HN 0.032 nan 8.250 nan 0.000 0.442 69 A N 1.636 124.525 122.820 0.115 0.000 1.902 69 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 69 A C 2.115 179.933 177.584 0.390 0.000 1.181 69 A CA 1.274 53.463 52.037 0.253 0.000 0.623 69 A CB -0.650 18.490 19.000 0.233 0.000 0.818 69 A HN 0.161 nan 8.150 nan 0.000 0.443 70 L N -0.492 120.859 121.223 0.214 0.000 2.201 70 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 70 L C 2.154 179.079 176.870 0.092 0.000 1.105 70 L CA 0.911 55.827 54.840 0.126 0.000 0.775 70 L CB -0.405 41.695 42.059 0.068 0.000 0.913 70 L HN 0.303 nan 8.230 nan 0.000 0.440 71 E N -0.179 120.084 120.200 0.105 0.000 2.299 71 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 71 E C 2.072 178.733 176.600 0.102 0.000 0.998 71 E CA 0.784 57.229 56.400 0.075 0.000 0.851 71 E CB -0.104 29.630 29.700 0.057 0.000 0.795 71 E HN 0.566 nan 8.360 nan 0.000 0.492 72 M N 0.340 120.053 119.600 0.188 0.000 2.541 72 M HA 0.079 4.559 4.480 -0.001 0.000 0.252 72 M C 0.585 177.038 176.300 0.253 0.000 1.125 72 M CA 0.149 55.584 55.300 0.224 0.000 1.091 72 M CB 0.097 32.854 32.600 0.261 0.000 1.420 72 M HN -0.264 nan 8.290 nan 0.000 0.486 73 V N 3.152 123.146 119.914 0.133 0.000 2.540 73 V HA -0.034 4.085 4.120 -0.001 0.000 0.297 73 V C 0.979 177.053 176.094 -0.034 0.000 1.024 73 V CA -0.388 61.844 62.300 -0.113 0.000 1.105 73 V CB 0.099 31.703 31.823 -0.365 0.000 0.938 73 V HN 0.535 nan 8.190 nan 0.000 0.482 74 S N 2.672 118.364 115.700 -0.013 0.000 2.558 74 S HA -0.001 4.469 4.470 -0.001 0.000 0.288 74 S C 0.659 175.243 174.600 -0.026 0.000 1.318 74 S CA -0.306 57.895 58.200 0.001 0.000 1.056 74 S CB 0.527 63.734 63.200 0.011 0.000 0.853 74 S HN 0.732 nan 8.310 nan 0.000 0.505 75 D N 1.959 122.351 120.400 -0.013 0.000 2.218 75 D HA -0.091 4.548 4.640 -0.001 0.000 0.204 75 D C 2.157 178.442 176.300 -0.025 0.000 0.976 75 D CA 1.621 55.609 54.000 -0.019 0.000 0.853 75 D CB -0.369 40.426 40.800 -0.009 0.000 0.939 75 D HN 0.718 nan 8.370 nan 0.000 0.481 76 S N -0.718 114.970 115.700 -0.021 0.000 2.371 76 S HA -0.137 4.333 4.470 -0.001 0.000 0.224 76 S C 2.022 176.602 174.600 -0.034 0.000 1.029 76 S CA 1.408 59.595 58.200 -0.022 0.000 0.978 76 S CB -0.660 62.532 63.200 -0.013 0.000 0.833 76 S HN 0.099 nan 8.310 nan 0.000 0.466 77 T N 1.915 116.441 114.554 -0.046 0.000 2.788 77 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 77 T C 1.924 176.574 174.700 -0.083 0.000 1.044 77 T CA 1.584 63.643 62.100 -0.068 0.000 1.139 77 T CB -0.345 68.465 68.868 -0.096 0.000 0.867 77 T HN 0.548 nan 8.240 nan 0.000 0.454 78 R N 0.848 121.298 120.500 -0.083 0.000 2.073 78 R HA -0.059 4.281 4.340 -0.001 0.000 0.229 78 R C 2.201 178.468 176.300 -0.056 0.000 1.120 78 R CA 1.499 57.550 56.100 -0.082 0.000 0.967 78 R CB -0.020 30.235 30.300 -0.075 0.000 0.862 78 R HN 0.442 nan 8.270 nan 0.000 0.436 79 E N -0.394 119.781 120.200 -0.042 0.000 2.047 79 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 79 E C 1.997 178.579 176.600 -0.030 0.000 0.987 79 E CA 1.928 58.310 56.400 -0.031 0.000 0.799 79 E CB -0.080 29.606 29.700 -0.024 0.000 0.752 79 E HN 0.538 nan 8.360 nan 0.000 0.449 80 T N -0.892 113.643 114.554 -0.033 0.000 2.777 80 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 80 T C 2.101 176.780 174.700 -0.034 0.000 1.040 80 T CA 1.055 63.136 62.100 -0.031 0.000 1.141 80 T CB -0.526 68.324 68.868 -0.030 0.000 0.868 80 T HN -0.042 nan 8.240 nan 0.000 0.444 81 V N 1.159 121.047 119.914 -0.044 0.000 2.453 81 V HA 0.048 4.168 4.120 -0.001 0.000 0.247 81 V C 2.532 178.606 176.094 -0.033 0.000 1.048 81 V CA 1.203 63.476 62.300 -0.045 0.000 1.049 81 V CB -0.644 31.140 31.823 -0.065 0.000 0.672 81 V HN 0.373 nan 8.190 nan 0.000 0.457 82 L N 0.283 121.486 121.223 -0.033 0.000 2.217 82 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 82 L C 2.337 179.201 176.870 -0.011 0.000 1.107 82 L CA 1.887 56.714 54.840 -0.022 0.000 0.783 82 L CB -0.668 41.376 42.059 -0.026 0.000 0.919 82 L HN 0.216 nan 8.230 nan 0.000 0.442 83 K N -1.332 119.059 120.400 -0.014 0.000 2.103 83 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 83 K C 1.952 178.552 176.600 -0.001 0.000 1.052 83 K CA 1.010 57.292 56.287 -0.010 0.000 0.945 83 K CB 0.070 32.560 32.500 -0.016 0.000 0.722 83 K HN 0.359 nan 8.250 nan 0.000 0.443 84 Q N 0.688 120.485 119.800 -0.005 0.000 2.079 84 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 84 Q C 2.188 178.220 176.000 0.053 0.000 0.974 84 Q CA 1.205 57.009 55.803 0.002 0.000 0.840 84 Q CB -0.163 28.560 28.738 -0.025 0.000 0.898 84 Q HN 0.431 nan 8.270 nan 0.000 0.430 85 I N 0.195 120.796 120.570 0.051 0.000 2.202 85 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 85 I C 2.730 178.906 176.117 0.099 0.000 1.091 85 I CA 1.010 62.369 61.300 0.098 0.000 1.368 85 I CB -0.312 37.719 38.000 0.052 0.000 1.058 85 I HN 0.152 nan 8.210 nan 0.000 0.410 86 R N 1.037 121.565 120.500 0.046 0.000 2.083 86 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 86 R C 2.254 178.573 176.300 0.031 0.000 1.137 86 R CA 1.615 57.729 56.100 0.023 0.000 0.951 86 R CB -0.111 30.193 30.300 0.005 0.000 0.851 86 R HN 0.294 nan 8.270 nan 0.000 0.434 87 E N -0.064 120.163 120.200 0.045 0.000 2.085 87 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 87 E C 1.750 178.414 176.600 0.106 0.000 0.994 87 E CA 1.146 57.575 56.400 0.048 0.000 0.801 87 E CB -0.353 29.363 29.700 0.026 0.000 0.743 87 E HN 0.323 nan 8.360 nan 0.000 0.453 88 F N 1.271 121.205 119.950 -0.027 0.000 2.146 88 F HA -0.063 4.463 4.527 -0.001 0.000 0.298 88 F C 2.219 178.007 175.800 -0.020 0.000 1.096 88 F CA 0.783 58.774 58.000 -0.014 0.000 1.275 88 F CB -0.503 38.495 39.000 -0.004 0.000 1.008 88 F HN -0.088 nan 8.300 nan 0.000 0.480 89 L N 0.131 121.276 121.223 -0.129 0.000 2.127 89 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 89 L C 2.227 178.983 176.870 -0.190 0.000 1.089 89 L CA 1.613 56.316 54.840 -0.229 0.000 0.757 89 L CB -0.537 41.462 42.059 -0.100 0.000 0.899 89 L HN 0.208 nan 8.230 nan 0.000 0.434 90 E N -0.593 119.543 120.200 -0.107 0.000 2.268 90 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 90 E C 1.792 178.338 176.600 -0.089 0.000 0.995 90 E CA 0.652 57.007 56.400 -0.076 0.000 0.836 90 E CB 0.099 29.778 29.700 -0.035 0.000 0.763 90 E HN 0.444 nan 8.360 nan 0.000 0.491 91 E N 0.087 120.211 120.200 -0.127 0.000 2.299 91 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 91 E C 1.764 178.265 176.600 -0.164 0.000 0.998 91 E CA 0.539 56.873 56.400 -0.110 0.000 0.851 91 E CB 0.180 29.845 29.700 -0.058 0.000 0.795 91 E HN 0.292 nan 8.360 nan 0.000 0.492 92 I N 0.361 120.776 120.570 -0.258 0.000 2.585 92 I HA -0.087 4.083 4.170 -0.001 0.000 0.254 92 I C 1.200 177.232 176.117 -0.142 0.000 1.129 92 I CA 0.360 61.519 61.300 -0.234 0.000 1.455 92 I CB -0.083 37.719 38.000 -0.328 0.000 1.111 92 I HN -0.155 nan 8.210 nan 0.000 0.433 93 V N -2.313 117.525 119.914 -0.126 0.000 2.975 93 V HA 0.501 4.621 4.120 -0.001 0.000 0.318 93 V C -0.386 175.671 176.094 -0.062 0.000 1.077 93 V CA -1.185 61.064 62.300 -0.084 0.000 1.000 93 V CB 1.133 32.909 31.823 -0.078 0.000 1.066 93 V HN -0.055 nan 8.190 nan 0.000 0.452 94 D N 1.795 122.168 120.400 -0.045 0.000 2.478 94 D HA 0.138 4.778 4.640 -0.001 0.000 0.234 94 D C 0.520 176.802 176.300 -0.030 0.000 1.154 94 D CA 0.573 54.553 54.000 -0.033 0.000 0.874 94 D CB 0.479 41.263 40.800 -0.026 0.000 1.198 94 D HN 0.870 nan 8.370 nan 0.000 0.455 95 T N 2.525 117.065 114.554 -0.023 0.000 2.867 95 T HA 0.277 4.626 4.350 -0.001 0.000 0.297 95 T C 0.475 175.165 174.700 -0.016 0.000 0.989 95 T CA -0.163 61.926 62.100 -0.018 0.000 1.159 95 T CB 0.125 68.987 68.868 -0.011 0.000 0.928 95 T HN 0.396 nan 8.240 nan 0.000 0.538 96 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 96 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 96 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 96 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481