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 3kix_1_t DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.303 30.300 0.006 0.000 0.687 9 N N 3.325 122.030 118.700 0.008 0.000 1.926 9 N HA -0.143 4.597 4.740 0.000 0.000 0.270 9 N C -0.700 174.815 175.510 0.010 0.000 1.332 9 N CA 0.713 53.768 53.050 0.009 0.000 1.065 9 N CB -0.275 38.217 38.487 0.008 0.000 1.465 9 N HN 0.090 nan 8.380 nan 0.000 0.472 10 L N 1.331 122.561 121.223 0.011 0.000 2.350 10 L HA 0.231 4.571 4.340 0.000 0.000 0.275 10 L C 0.405 177.284 176.870 0.014 0.000 1.099 10 L CA -0.038 54.809 54.840 0.011 0.000 0.808 10 L CB 1.386 43.450 42.059 0.010 0.000 1.149 10 L HN 0.098 nan 8.230 nan 0.000 0.442 11 S N 4.596 120.303 115.700 0.013 0.000 3.548 11 S HA 0.464 4.934 4.470 0.000 0.000 0.195 11 S C 0.828 175.439 174.600 0.019 0.000 1.432 11 S CA 0.131 58.341 58.200 0.016 0.000 1.087 11 S CB 0.144 63.351 63.200 0.012 0.000 1.337 11 S HN 0.809 nan 8.310 nan 0.000 0.505 12 A N 0.744 123.579 122.820 0.024 0.000 2.390 12 A HA 0.332 4.652 4.320 0.000 0.000 0.232 12 A C 1.355 178.967 177.584 0.046 0.000 1.233 12 A CA 0.004 52.057 52.037 0.027 0.000 0.907 12 A CB -0.118 18.893 19.000 0.019 0.000 0.967 12 A HN 0.514 nan 8.150 nan 0.000 0.512 13 L N 0.222 121.475 121.223 0.050 0.000 2.141 13 L HA -0.045 4.295 4.340 0.000 0.000 0.209 13 L C 2.235 179.139 176.870 0.058 0.000 1.094 13 L CA 1.920 56.804 54.840 0.072 0.000 0.763 13 L CB -0.637 41.451 42.059 0.049 0.000 0.908 13 L HN 0.473 nan 8.230 nan 0.000 0.437 14 K N -0.574 119.848 120.400 0.035 0.000 2.228 14 K HA -0.228 4.092 4.320 0.000 0.000 0.205 14 K C 2.255 178.876 176.600 0.035 0.000 1.045 14 K CA 1.154 57.456 56.287 0.025 0.000 0.931 14 K CB 0.126 32.637 32.500 0.019 0.000 0.727 14 K HN 0.142 nan 8.250 nan 0.000 0.458 15 R N -0.495 120.036 120.500 0.052 0.000 2.052 15 R HA -0.074 4.266 4.340 0.000 0.000 0.226 15 R C 2.276 178.643 176.300 0.112 0.000 1.145 15 R CA 1.640 57.778 56.100 0.063 0.000 0.952 15 R CB -1.198 29.132 30.300 0.051 0.000 0.847 15 R HN 0.524 nan 8.270 nan 0.000 0.431 16 H N 0.868 119.940 119.070 0.003 0.000 2.289 16 H HA -0.101 4.455 4.556 0.000 0.000 0.296 16 H C 2.123 177.453 175.328 0.003 0.000 1.091 16 H CA 1.766 57.816 56.048 0.003 0.000 1.274 16 H CB 0.251 30.014 29.762 0.002 0.000 1.364 16 H HN 0.058 nan 8.280 nan 0.000 0.490 17 R N 0.190 120.662 120.500 -0.046 0.000 2.103 17 R HA -0.203 4.137 4.340 0.000 0.000 0.242 17 R C 2.672 178.942 176.300 -0.048 0.000 1.142 17 R CA 1.844 57.870 56.100 -0.123 0.000 0.960 17 R CB -0.306 29.951 30.300 -0.072 0.000 0.858 17 R HN 0.555 nan 8.270 nan 0.000 0.439 18 Q N 0.165 119.967 119.800 0.003 0.000 2.046 18 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 18 Q C 2.173 178.190 176.000 0.028 0.000 0.975 18 Q CA 1.761 57.572 55.803 0.014 0.000 0.836 18 Q CB -0.053 28.699 28.738 0.024 0.000 0.896 18 Q HN 0.218 nan 8.270 nan 0.000 0.428 19 S N 0.155 115.894 115.700 0.065 0.000 2.368 19 S HA -0.211 4.259 4.470 0.000 0.000 0.226 19 S C 1.928 176.567 174.600 0.065 0.000 1.044 19 S CA 1.532 59.785 58.200 0.088 0.000 1.062 19 S CB -0.424 62.883 63.200 0.179 0.000 0.931 19 S HN 0.436 nan 8.310 nan 0.000 0.440 20 L N 1.044 122.293 121.223 0.044 0.000 1.971 20 L HA -0.207 4.133 4.340 0.000 0.000 0.215 20 L C 2.703 179.573 176.870 0.000 0.000 1.072 20 L CA 1.997 56.840 54.840 0.005 0.000 0.758 20 L CB -0.516 41.501 42.059 -0.069 0.000 0.889 20 L HN 0.317 nan 8.230 nan 0.000 0.433 21 K N -0.590 119.805 120.400 -0.008 0.000 2.074 21 K HA -0.204 4.116 4.320 0.000 0.000 0.209 21 K C 2.171 178.774 176.600 0.004 0.000 1.048 21 K CA 1.398 57.682 56.287 -0.005 0.000 0.926 21 K CB -0.233 32.263 32.500 -0.007 0.000 0.713 21 K HN 0.312 nan 8.250 nan 0.000 0.444 22 R N 0.661 121.168 120.500 0.012 0.000 2.082 22 R HA -0.142 4.198 4.340 0.000 0.000 0.228 22 R C 2.523 178.832 176.300 0.015 0.000 1.140 22 R CA 1.616 57.725 56.100 0.015 0.000 0.920 22 R CB -0.574 29.740 30.300 0.023 0.000 0.828 22 R HN 0.211 nan 8.270 nan 0.000 0.430 23 R N 0.975 121.488 120.500 0.022 0.000 2.134 23 R HA -0.202 4.138 4.340 0.000 0.000 0.248 23 R C 2.259 178.566 176.300 0.013 0.000 1.143 23 R CA 1.653 57.766 56.100 0.021 0.000 0.957 23 R CB -0.439 29.879 30.300 0.030 0.000 0.867 23 R HN 0.179 nan 8.270 nan 0.000 0.441 24 L N 1.294 122.522 121.223 0.009 0.000 2.081 24 L HA -0.214 4.126 4.340 0.000 0.000 0.212 24 L C 2.528 179.400 176.870 0.002 0.000 1.080 24 L CA 1.936 56.778 54.840 0.004 0.000 0.754 24 L CB -1.033 41.025 42.059 -0.001 0.000 0.893 24 L HN 0.373 nan 8.230 nan 0.000 0.433 25 R N 0.350 120.851 120.500 0.002 0.000 2.072 25 R HA -0.138 4.202 4.340 0.000 0.000 0.221 25 R C 1.981 178.280 176.300 -0.001 0.000 1.166 25 R CA 1.675 57.775 56.100 -0.000 0.000 0.917 25 R CB -0.372 29.928 30.300 0.000 0.000 0.815 25 R HN 0.629 nan 8.270 nan 0.000 0.444 26 N N 0.697 119.397 118.700 0.000 0.000 2.334 26 N HA -0.225 4.515 4.740 0.000 0.000 0.187 26 N C 1.690 177.199 175.510 -0.001 0.000 1.016 26 N CA 0.570 53.618 53.050 -0.002 0.000 0.879 26 N CB -0.184 38.303 38.487 0.000 0.000 0.965 26 N HN 0.127 nan 8.380 nan 0.000 0.438 27 K N 1.970 122.372 120.400 0.003 0.000 1.978 27 K HA -0.109 4.211 4.320 0.000 0.000 0.214 27 K C 2.202 178.802 176.600 0.000 0.000 1.049 27 K CA 1.724 58.013 56.287 0.003 0.000 0.939 27 K CB -0.843 31.660 32.500 0.005 0.000 0.721 27 K HN 0.207 nan 8.250 nan 0.000 0.441 28 A N 2.547 125.367 122.820 -0.001 0.000 1.859 28 A HA -0.287 4.033 4.320 0.000 0.000 0.218 28 A C 2.111 179.692 177.584 -0.004 0.000 1.242 28 A CA 3.444 55.480 52.037 -0.002 0.000 0.661 28 A CB -0.985 18.014 19.000 -0.003 0.000 0.842 28 A HN 0.633 nan 8.150 nan 0.000 0.455 29 K N -0.979 119.417 120.400 -0.006 0.000 2.218 29 K HA -0.240 4.080 4.320 0.000 0.000 0.205 29 K C 1.820 178.414 176.600 -0.010 0.000 1.046 29 K CA 1.881 58.163 56.287 -0.009 0.000 0.933 29 K CB -0.157 32.336 32.500 -0.013 0.000 0.728 29 K HN 0.284 nan 8.250 nan 0.000 0.454 30 K N 2.067 122.463 120.400 -0.008 0.000 2.031 30 K HA -0.070 4.250 4.320 0.000 0.000 0.205 30 K C 2.110 178.707 176.600 -0.005 0.000 1.049 30 K CA 2.021 58.304 56.287 -0.007 0.000 0.939 30 K CB -0.476 32.021 32.500 -0.004 0.000 0.717 30 K HN 0.347 nan 8.250 nan 0.000 0.438 31 S N -0.345 115.353 115.700 -0.003 0.000 2.447 31 S HA 0.013 4.483 4.470 0.000 0.000 0.233 31 S C 2.093 176.691 174.600 -0.003 0.000 1.006 31 S CA 0.758 58.957 58.200 -0.002 0.000 0.957 31 S CB -0.317 62.883 63.200 -0.001 0.000 0.773 31 S HN 0.326 nan 8.310 nan 0.000 0.507 32 A N 1.876 124.694 122.820 -0.005 0.000 1.968 32 A HA 0.205 4.525 4.320 0.000 0.000 0.217 32 A C 2.083 179.663 177.584 -0.006 0.000 1.169 32 A CA 0.936 52.970 52.037 -0.005 0.000 0.638 32 A CB -0.613 18.383 19.000 -0.006 0.000 0.812 32 A HN 0.562 nan 8.150 nan 0.000 0.446 33 I N -0.369 120.197 120.570 -0.007 0.000 2.094 33 I HA -0.275 3.896 4.170 0.000 0.000 0.234 33 I C 2.359 178.473 176.117 -0.005 0.000 1.063 33 I CA 1.627 62.923 61.300 -0.007 0.000 1.328 33 I CB -0.540 37.455 38.000 -0.008 0.000 1.058 33 I HN 0.250 nan 8.210 nan 0.000 0.400 34 K N 0.657 121.054 120.400 -0.004 0.000 2.090 34 K HA -0.308 4.012 4.320 0.000 0.000 0.218 34 K C 2.027 178.626 176.600 -0.002 0.000 1.055 34 K CA 2.916 59.201 56.287 -0.002 0.000 0.941 34 K CB -0.965 31.534 32.500 -0.002 0.000 0.722 34 K HN 0.581 nan 8.250 nan 0.000 0.458 35 T N 0.927 115.479 114.554 -0.002 0.000 2.622 35 T HA -0.149 4.201 4.350 0.000 0.000 0.266 35 T C 1.878 176.577 174.700 -0.002 0.000 1.047 35 T CA 1.087 63.186 62.100 -0.002 0.000 1.159 35 T CB -0.394 68.473 68.868 -0.002 0.000 0.863 35 T HN -0.034 nan 8.240 nan 0.000 0.422 36 L N 1.633 122.854 121.223 -0.003 0.000 2.012 36 L HA -0.065 4.275 4.340 0.000 0.000 0.210 36 L C 3.023 179.891 176.870 -0.003 0.000 1.073 36 L CA 1.743 56.581 54.840 -0.003 0.000 0.748 36 L CB -1.832 40.224 42.059 -0.004 0.000 0.891 36 L HN 0.372 nan 8.230 nan 0.000 0.431 37 S N 0.013 115.711 115.700 -0.003 0.000 2.368 37 S HA -0.259 4.211 4.470 0.000 0.000 0.226 37 S C 1.904 176.503 174.600 -0.002 0.000 1.044 37 S CA 1.676 59.875 58.200 -0.002 0.000 1.062 37 S CB -0.194 63.005 63.200 -0.002 0.000 0.931 37 S HN 0.452 nan 8.310 nan 0.000 0.440 38 K N 0.950 121.350 120.400 -0.001 0.000 2.062 38 K HA 0.013 4.333 4.320 0.000 0.000 0.205 38 K C 2.278 178.878 176.600 -0.001 0.000 1.051 38 K CA 0.793 57.079 56.287 -0.001 0.000 0.941 38 K CB -0.153 32.347 32.500 -0.001 0.000 0.719 38 K HN 0.214 nan 8.250 nan 0.000 0.440 39 K N 1.131 121.530 120.400 -0.001 0.000 2.074 39 K HA -0.204 4.116 4.320 0.000 0.000 0.209 39 K C 2.062 178.661 176.600 -0.001 0.000 1.048 39 K CA 1.407 57.693 56.287 -0.001 0.000 0.926 39 K CB -0.098 32.401 32.500 -0.002 0.000 0.713 39 K HN 0.154 nan 8.250 nan 0.000 0.444 40 A N 2.042 124.861 122.820 -0.001 0.000 1.821 40 A HA -0.155 4.165 4.320 0.000 0.000 0.215 40 A C 2.110 179.694 177.584 -0.001 0.000 1.214 40 A CA 1.750 53.786 52.037 -0.001 0.000 0.608 40 A CB -0.997 18.002 19.000 -0.002 0.000 0.862 40 A HN 0.518 nan 8.150 nan 0.000 0.448 41 I N -1.571 118.999 120.570 -0.001 0.000 2.367 41 I HA -0.368 3.802 4.170 0.000 0.000 0.256 41 I C 2.311 178.428 176.117 -0.000 0.000 1.132 41 I CA 2.511 63.811 61.300 -0.001 0.000 1.397 41 I CB -0.751 37.249 38.000 -0.000 0.000 1.074 41 I HN 0.484 nan 8.210 nan 0.000 0.435 42 Q N 2.489 122.289 119.800 -0.001 0.000 1.948 42 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 42 Q C 2.180 178.179 176.000 -0.000 0.000 0.992 42 Q CA 2.320 58.123 55.803 -0.001 0.000 0.849 42 Q CB -0.792 27.945 28.738 -0.001 0.000 0.918 42 Q HN 0.670 nan 8.270 nan 0.000 0.421 43 L N 0.288 121.511 121.223 -0.001 0.000 2.129 43 L HA -0.210 4.130 4.340 0.000 0.000 0.212 43 L C 2.491 179.360 176.870 -0.000 0.000 1.087 43 L CA 1.012 55.851 54.840 -0.001 0.000 0.757 43 L CB -1.117 40.942 42.059 -0.001 0.000 0.896 43 L HN 0.415 nan 8.230 nan 0.000 0.434 44 A N -0.050 122.770 122.820 -0.000 0.000 1.841 44 A HA -0.285 4.036 4.320 0.000 0.000 0.216 44 A C 2.272 179.856 177.584 -0.000 0.000 1.199 44 A CA 1.882 53.919 52.037 -0.000 0.000 0.621 44 A CB -0.733 18.267 19.000 -0.000 0.000 0.835 44 A HN 0.473 nan 8.150 nan 0.000 0.445 45 Q N -0.270 119.529 119.800 -0.000 0.000 2.500 45 Q HA -0.126 4.214 4.340 0.000 0.000 0.213 45 Q C 1.375 177.375 176.000 -0.000 0.000 0.974 45 Q CA 1.448 57.251 55.803 -0.000 0.000 0.918 45 Q CB -0.039 28.699 28.738 -0.000 0.000 0.980 45 Q HN 0.831 nan 8.270 nan 0.000 0.505 46 E N -1.606 118.593 120.200 -0.000 0.000 2.476 46 E HA 0.116 4.466 4.350 0.000 0.000 0.196 46 E C 0.760 177.360 176.600 -0.000 0.000 1.029 46 E CA 0.454 56.854 56.400 -0.000 0.000 0.896 46 E CB 0.269 29.968 29.700 -0.000 0.000 1.012 46 E HN 0.483 nan 8.360 nan 0.000 0.475 47 G N 1.950 110.750 108.800 -0.000 0.000 5.005 47 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 47 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 47 G C -0.203 174.697 174.900 -0.000 0.000 1.536 47 G CA -0.078 45.022 45.100 -0.000 0.000 1.060 47 G HN 0.217 nan 8.290 nan 0.000 0.683 48 K N 2.121 122.520 120.400 -0.000 0.000 3.858 48 K HA -0.036 4.284 4.320 0.000 0.000 0.243 48 K C 1.697 178.297 176.600 -0.000 0.000 0.990 48 K CA 1.143 57.430 56.287 -0.000 0.000 1.078 48 K CB -1.318 31.181 32.500 -0.001 0.000 1.735 48 K HN 1.189 nan 8.250 nan 0.000 0.433 49 A N 2.217 125.037 122.820 -0.000 0.000 1.841 49 A HA -0.270 4.050 4.320 0.000 0.000 0.216 49 A C 2.216 179.799 177.584 -0.001 0.000 1.199 49 A CA 1.809 53.846 52.037 -0.000 0.000 0.621 49 A CB -0.301 18.699 19.000 -0.000 0.000 0.835 49 A HN 0.740 nan 8.150 nan 0.000 0.445 50 E N 0.263 120.463 120.200 -0.001 0.000 2.007 50 E HA -0.289 4.061 4.350 0.000 0.000 0.203 50 E C 1.972 178.572 176.600 -0.001 0.000 1.020 50 E CA 1.739 58.139 56.400 -0.001 0.000 0.845 50 E CB -0.372 29.327 29.700 -0.001 0.000 0.779 50 E HN 0.794 nan 8.360 nan 0.000 0.466 51 E N 0.157 120.357 120.200 -0.001 0.000 2.401 51 E HA -0.165 4.185 4.350 0.000 0.000 0.199 51 E C 1.796 178.396 176.600 -0.001 0.000 1.023 51 E CA 0.799 57.199 56.400 -0.001 0.000 0.859 51 E CB -0.125 29.575 29.700 -0.001 0.000 0.780 51 E HN 0.330 nan 8.360 nan 0.000 0.523 52 A N 2.229 125.048 122.820 -0.001 0.000 1.832 52 A HA -0.057 4.263 4.320 0.000 0.000 0.214 52 A C 2.296 179.879 177.584 -0.001 0.000 1.204 52 A CA 1.019 53.055 52.037 -0.001 0.000 0.606 52 A CB -0.710 18.289 19.000 -0.001 0.000 0.849 52 A HN 0.251 nan 8.150 nan 0.000 0.445 53 L N -0.208 121.014 121.223 -0.001 0.000 2.131 53 L HA -0.210 4.130 4.340 0.000 0.000 0.210 53 L C 2.621 179.490 176.870 -0.001 0.000 1.092 53 L CA 1.788 56.627 54.840 -0.001 0.000 0.759 53 L CB -0.534 41.525 42.059 -0.001 0.000 0.903 53 L HN 0.543 nan 8.230 nan 0.000 0.435 54 K N 0.663 121.063 120.400 -0.001 0.000 2.074 54 K HA -0.237 4.083 4.320 0.000 0.000 0.209 54 K C 2.020 178.619 176.600 -0.002 0.000 1.048 54 K CA 1.531 57.817 56.287 -0.002 0.000 0.926 54 K CB 0.075 32.574 32.500 -0.002 0.000 0.713 54 K HN 0.195 nan 8.250 nan 0.000 0.444 55 I N 1.153 121.722 120.570 -0.002 0.000 2.339 55 I HA -0.206 3.964 4.170 0.000 0.000 0.245 55 I C 2.524 178.639 176.117 -0.003 0.000 1.096 55 I CA 0.896 62.195 61.300 -0.002 0.000 1.408 55 I CB -0.963 37.036 38.000 -0.002 0.000 1.092 55 I HN 0.384 nan 8.210 nan 0.000 0.423 56 M N 0.565 120.164 119.600 -0.002 0.000 2.108 56 M HA -0.316 4.164 4.480 0.000 0.000 0.257 56 M C 2.489 178.788 176.300 -0.003 0.000 1.071 56 M CA 1.979 57.278 55.300 -0.002 0.000 1.093 56 M CB -0.223 32.376 32.600 -0.002 0.000 1.345 56 M HN 0.111 nan 8.290 nan 0.000 0.403 57 R N 0.479 120.977 120.500 -0.003 0.000 2.075 57 R HA -0.239 4.101 4.340 0.000 0.000 0.230 57 R C 2.191 178.489 176.300 -0.004 0.000 1.140 57 R CA 2.365 58.463 56.100 -0.003 0.000 0.928 57 R CB -0.391 29.907 30.300 -0.002 0.000 0.834 57 R HN 0.232 nan 8.270 nan 0.000 0.429 58 K N 0.439 120.837 120.400 -0.004 0.000 2.218 58 K HA -0.124 4.196 4.320 0.000 0.000 0.205 58 K C 1.549 178.146 176.600 -0.005 0.000 1.046 58 K CA 1.802 58.087 56.287 -0.004 0.000 0.933 58 K CB -0.339 32.158 32.500 -0.004 0.000 0.728 58 K HN 0.345 nan 8.250 nan 0.000 0.454 59 A N 0.949 123.766 122.820 -0.005 0.000 1.832 59 A HA -0.147 4.173 4.320 0.000 0.000 0.214 59 A C 2.134 179.714 177.584 -0.007 0.000 1.204 59 A CA 1.529 53.562 52.037 -0.006 0.000 0.606 59 A CB -0.992 18.005 19.000 -0.005 0.000 0.849 59 A HN 0.586 nan 8.150 nan 0.000 0.445 60 E N 0.097 120.294 120.200 -0.006 0.000 2.233 60 E HA -0.305 4.045 4.350 0.000 0.000 0.210 60 E C 2.088 178.683 176.600 -0.009 0.000 1.046 60 E CA 1.862 58.258 56.400 -0.006 0.000 0.844 60 E CB -0.206 29.491 29.700 -0.005 0.000 0.741 60 E HN 0.581 nan 8.360 nan 0.000 0.465 61 S N 0.146 115.841 115.700 -0.009 0.000 2.363 61 S HA -0.187 4.284 4.470 0.000 0.000 0.218 61 S C 2.114 176.705 174.600 -0.015 0.000 1.035 61 S CA 1.637 59.830 58.200 -0.011 0.000 1.043 61 S CB -0.575 62.619 63.200 -0.009 0.000 0.986 61 S HN 0.431 nan 8.310 nan 0.000 0.423 62 L N 1.034 122.248 121.223 -0.014 0.000 2.123 62 L HA -0.219 4.121 4.340 0.000 0.000 0.217 62 L C 2.453 179.310 176.870 -0.022 0.000 1.081 62 L CA 1.633 56.463 54.840 -0.017 0.000 0.772 62 L CB -0.815 41.236 42.059 -0.013 0.000 0.890 62 L HN 0.446 nan 8.230 nan 0.000 0.437 63 I N -0.006 120.552 120.570 -0.020 0.000 2.072 63 I HA -0.302 3.868 4.170 0.000 0.000 0.235 63 I C 2.074 178.170 176.117 -0.034 0.000 1.058 63 I CA 1.895 63.180 61.300 -0.024 0.000 1.320 63 I CB -0.488 37.503 38.000 -0.016 0.000 1.047 63 I HN 0.223 nan 8.210 nan 0.000 0.397 64 D N 0.856 121.239 120.400 -0.028 0.000 2.158 64 D HA -0.208 4.432 4.640 0.000 0.000 0.197 64 D C 2.133 178.403 176.300 -0.049 0.000 0.995 64 D CA 1.270 55.249 54.000 -0.034 0.000 0.846 64 D CB -0.099 40.688 40.800 -0.020 0.000 0.941 64 D HN 0.247 nan 8.370 nan 0.000 0.456 65 K N 0.240 120.616 120.400 -0.040 0.000 2.032 65 K HA -0.108 4.212 4.320 0.000 0.000 0.209 65 K C 2.183 178.745 176.600 -0.063 0.000 1.048 65 K CA 1.213 57.474 56.287 -0.043 0.000 0.927 65 K CB -0.171 32.312 32.500 -0.029 0.000 0.712 65 K HN 0.111 nan 8.250 nan 0.000 0.441 66 A N 1.144 123.925 122.820 -0.065 0.000 2.019 66 A HA -0.084 4.236 4.320 0.000 0.000 0.219 66 A C 2.246 179.741 177.584 -0.149 0.000 1.164 66 A CA 1.699 53.688 52.037 -0.080 0.000 0.644 66 A CB -0.493 18.472 19.000 -0.058 0.000 0.805 66 A HN 0.357 nan 8.150 nan 0.000 0.449 67 A N 0.052 122.767 122.820 -0.175 0.000 2.014 67 A HA -0.086 4.234 4.320 0.000 0.000 0.218 67 A C 2.019 179.312 177.584 -0.485 0.000 1.163 67 A CA 1.447 53.285 52.037 -0.332 0.000 0.652 67 A CB -0.336 18.554 19.000 -0.182 0.000 0.808 67 A HN 0.557 nan 8.150 nan 0.000 0.449 68 K N -0.056 120.207 120.400 -0.227 0.000 2.063 68 K HA -0.081 4.239 4.320 0.000 0.000 0.208 68 K C 1.558 178.078 176.600 -0.135 0.000 1.048 68 K CA 0.959 57.167 56.287 -0.132 0.000 0.928 68 K CB -0.404 32.061 32.500 -0.059 0.000 0.713 68 K HN 0.452 nan 8.250 nan 0.000 0.442 69 G N 0.189 108.898 108.800 -0.151 0.000 2.546 69 G HA2 0.015 3.975 3.960 0.000 0.000 0.239 69 G HA3 0.015 3.975 3.960 0.000 0.000 0.239 69 G C 0.317 175.174 174.900 -0.072 0.000 1.476 69 G CA -0.413 44.646 45.100 -0.068 0.000 1.064 69 G HN 0.095 nan 8.290 nan 0.000 0.561 70 S N -0.636 115.079 115.700 0.025 0.000 2.575 70 S HA 0.166 4.636 4.470 0.000 0.000 0.237 70 S C 1.673 176.313 174.600 0.067 0.000 0.975 70 S CA -0.005 58.272 58.200 0.128 0.000 0.960 70 S CB 0.300 63.567 63.200 0.112 0.000 0.822 70 S HN 0.526 nan 8.310 nan 0.000 0.472 71 T N 2.806 117.352 114.554 -0.014 0.000 2.645 71 T HA 0.144 4.494 4.350 0.000 0.000 0.233 71 T C 0.997 175.695 174.700 -0.002 0.000 1.158 71 T CA 0.668 62.761 62.100 -0.013 0.000 1.610 71 T CB -0.259 68.587 68.868 -0.038 0.000 1.059 71 T HN 0.191 nan 8.240 nan 0.000 0.395 72 L N -0.287 120.911 121.223 -0.041 0.000 2.543 72 L HA 0.436 4.776 4.340 0.000 0.000 0.231 72 L C 0.602 177.462 176.870 -0.016 0.000 1.194 72 L CA -0.573 54.260 54.840 -0.012 0.000 0.823 72 L CB 0.220 42.261 42.059 -0.030 0.000 1.374 72 L HN 0.492 nan 8.230 nan 0.000 0.507 73 H N -1.639 117.433 119.070 0.002 0.000 2.848 73 H HA 0.164 4.721 4.556 0.000 0.000 0.257 73 H C -0.802 174.526 175.328 0.001 0.000 1.477 73 H CA -0.662 55.387 56.048 0.002 0.000 1.143 73 H CB 0.793 30.556 29.762 0.002 0.000 1.820 73 H HN 0.444 nan 8.280 nan 0.000 0.594 74 K N -0.194 120.361 120.400 0.260 0.000 2.235 74 K HA -0.266 4.054 4.320 0.000 0.000 0.171 74 K C 0.713 177.360 176.600 0.078 0.000 1.512 74 K CA 1.545 57.896 56.287 0.107 0.000 0.674 74 K CB -1.414 31.119 32.500 0.054 0.000 0.602 74 K HN 0.842 nan 8.250 nan 0.000 0.948 75 N N 1.605 120.332 118.700 0.046 0.000 2.571 75 N HA 0.074 4.814 4.740 0.000 0.000 0.189 75 N C 1.491 177.018 175.510 0.029 0.000 1.154 75 N CA 0.548 53.616 53.050 0.031 0.000 0.907 75 N CB -0.057 38.443 38.487 0.021 0.000 0.977 75 N HN 0.534 nan 8.380 nan 0.000 0.449 76 A N 1.776 124.619 122.820 0.039 0.000 1.872 76 A HA 0.083 4.403 4.320 0.000 0.000 0.214 76 A C 2.523 180.118 177.584 0.019 0.000 1.187 76 A CA 1.323 53.378 52.037 0.030 0.000 0.614 76 A CB -0.656 18.368 19.000 0.040 0.000 0.826 76 A HN 0.331 nan 8.150 nan 0.000 0.442 77 A N -0.026 122.804 122.820 0.018 0.000 1.902 77 A HA 0.148 4.468 4.320 0.000 0.000 0.217 77 A C 2.487 180.074 177.584 0.005 0.000 1.181 77 A CA 2.182 54.220 52.037 0.001 0.000 0.623 77 A CB -1.040 17.954 19.000 -0.010 0.000 0.818 77 A HN 0.992 nan 8.150 nan 0.000 0.443 78 A N -0.390 122.437 122.820 0.012 0.000 1.835 78 A HA -0.189 4.131 4.320 0.000 0.000 0.215 78 A C 2.228 179.817 177.584 0.008 0.000 1.199 78 A CA 1.801 53.844 52.037 0.010 0.000 0.615 78 A CB -0.710 18.299 19.000 0.014 0.000 0.838 78 A HN 0.508 nan 8.150 nan 0.000 0.444 79 R N -0.943 119.563 120.500 0.010 0.000 2.159 79 R HA -0.237 4.103 4.340 0.000 0.000 0.249 79 R C 2.443 178.746 176.300 0.005 0.000 1.136 79 R CA 1.994 58.099 56.100 0.008 0.000 0.951 79 R CB -0.270 30.036 30.300 0.010 0.000 0.876 79 R HN 0.401 nan 8.270 nan 0.000 0.440 80 R N 0.650 121.153 120.500 0.005 0.000 2.091 80 R HA -0.151 4.189 4.340 0.000 0.000 0.238 80 R C 2.164 178.465 176.300 0.001 0.000 1.136 80 R CA 1.753 57.855 56.100 0.002 0.000 0.959 80 R CB -0.376 29.924 30.300 -0.000 0.000 0.856 80 R HN 0.384 nan 8.270 nan 0.000 0.437 81 K N 0.590 120.991 120.400 0.001 0.000 2.031 81 K HA -0.035 4.285 4.320 0.000 0.000 0.205 81 K C 1.933 178.533 176.600 0.001 0.000 1.049 81 K CA 1.458 57.745 56.287 0.000 0.000 0.939 81 K CB -0.236 32.264 32.500 0.000 0.000 0.717 81 K HN 0.179 nan 8.250 nan 0.000 0.438 82 S N 0.930 116.632 115.700 0.003 0.000 2.571 82 S HA -0.092 4.378 4.470 0.000 0.000 0.245 82 S C 1.554 176.156 174.600 0.002 0.000 0.976 82 S CA 0.828 59.029 58.200 0.003 0.000 0.954 82 S CB -0.193 63.009 63.200 0.004 0.000 0.756 82 S HN 0.233 nan 8.310 nan 0.000 0.535 83 R N -1.043 119.458 120.500 0.002 0.000 2.306 83 R HA 0.354 4.694 4.340 0.000 0.000 0.183 83 R C 2.088 178.388 176.300 0.001 0.000 0.937 83 R CA 0.085 56.186 56.100 0.002 0.000 1.118 83 R CB -0.689 29.612 30.300 0.002 0.000 1.224 83 R HN 0.231 nan 8.270 nan 0.000 0.597 84 L N 2.523 123.747 121.223 0.000 0.000 1.965 84 L HA -0.262 4.078 4.340 0.000 0.000 0.226 84 L C 2.338 179.208 176.870 -0.000 0.000 1.083 84 L CA 2.442 57.282 54.840 -0.000 0.000 0.790 84 L CB -0.789 41.269 42.059 -0.001 0.000 0.898 84 L HN 0.324 nan 8.230 nan 0.000 0.439 85 M N -1.363 118.237 119.600 -0.000 0.000 2.175 85 M HA -0.185 4.295 4.480 0.000 0.000 0.264 85 M C 2.275 178.575 176.300 0.000 0.000 1.063 85 M CA 1.816 57.116 55.300 -0.000 0.000 1.119 85 M CB -0.969 31.631 32.600 -0.000 0.000 1.377 85 M HN 0.162 nan 8.290 nan 0.000 0.415 86 R N 1.045 121.546 120.500 0.001 0.000 2.154 86 R HA -0.213 4.127 4.340 0.000 0.000 0.248 86 R C 1.967 178.268 176.300 0.001 0.000 1.155 86 R CA 2.096 58.196 56.100 0.001 0.000 0.979 86 R CB -0.105 30.196 30.300 0.001 0.000 0.869 86 R HN 0.359 nan 8.270 nan 0.000 0.452 87 K N -0.215 120.186 120.400 0.001 0.000 2.141 87 K HA 0.035 4.355 4.320 0.000 0.000 0.202 87 K C 1.845 178.445 176.600 0.000 0.000 1.045 87 K CA 1.094 57.381 56.287 0.001 0.000 0.971 87 K CB -0.204 32.296 32.500 0.000 0.000 0.795 87 K HN 0.008 nan 8.250 nan 0.000 0.459 88 V N 1.658 121.572 119.914 0.000 0.000 2.428 88 V HA -0.308 3.812 4.120 0.000 0.000 0.255 88 V C 2.494 178.588 176.094 0.000 0.000 1.080 88 V CA 2.313 64.613 62.300 -0.000 0.000 1.083 88 V CB -0.579 31.244 31.823 -0.000 0.000 0.665 88 V HN 0.347 nan 8.190 nan 0.000 0.461 89 R N -0.339 120.161 120.500 0.000 0.000 2.075 89 R HA -0.172 4.168 4.340 0.000 0.000 0.232 89 R C 2.442 178.742 176.300 0.000 0.000 1.126 89 R CA 1.633 57.733 56.100 0.000 0.000 0.963 89 R CB -0.150 30.150 30.300 0.000 0.000 0.858 89 R HN 0.618 nan 8.270 nan 0.000 0.435 90 Q N 0.057 119.857 119.800 0.000 0.000 2.119 90 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 90 Q C 2.170 178.170 176.000 0.000 0.000 0.972 90 Q CA 1.430 57.233 55.803 0.000 0.000 0.847 90 Q CB -0.026 28.713 28.738 0.000 0.000 0.903 90 Q HN 0.352 nan 8.270 nan 0.000 0.433 91 L N 0.054 121.277 121.223 0.000 0.000 2.027 91 L HA -0.161 4.180 4.340 0.000 0.000 0.206 91 L C 2.271 179.141 176.870 0.000 0.000 1.074 91 L CA 0.932 55.772 54.840 0.000 0.000 0.745 91 L CB -0.397 41.662 42.059 0.000 0.000 0.898 91 L HN 0.242 nan 8.230 nan 0.000 0.433 92 L N -0.165 121.058 121.223 0.000 0.000 2.141 92 L HA -0.160 4.180 4.340 0.000 0.000 0.209 92 L C 2.759 179.629 176.870 0.000 0.000 1.094 92 L CA 0.790 55.630 54.840 -0.000 0.000 0.763 92 L CB -0.445 41.614 42.059 -0.000 0.000 0.908 92 L HN 0.378 nan 8.230 nan 0.000 0.437 93 E N 1.518 121.718 120.200 0.000 0.000 2.209 93 E HA -0.190 4.160 4.350 0.000 0.000 0.196 93 E C 1.073 177.673 176.600 0.000 0.000 0.993 93 E CA 0.837 57.237 56.400 0.000 0.000 0.819 93 E CB 0.069 29.769 29.700 0.000 0.000 0.745 93 E HN 0.356 nan 8.360 nan 0.000 0.477 94 A N 0.950 123.771 122.820 0.000 0.000 3.092 94 A HA 0.351 4.672 4.320 0.000 0.000 0.278 94 A C 0.599 178.183 177.584 0.000 0.000 1.956 94 A CA 0.802 52.839 52.037 0.000 0.000 1.501 94 A CB -1.409 17.591 19.000 0.000 0.000 0.977 94 A HN 0.527 nan 8.150 nan 0.000 0.607 95 A N 0.143 122.963 122.820 0.000 0.000 2.360 95 A HA 0.050 4.370 4.320 0.000 0.000 0.289 95 A C 1.245 178.829 177.584 -0.000 0.000 1.437 95 A CA 1.253 53.290 52.037 0.000 0.000 0.734 95 A CB -1.395 17.605 19.000 0.000 0.000 1.145 95 A HN 2.022 nan 8.150 nan 0.000 0.374 96 G N -0.422 108.378 108.800 -0.000 0.000 2.597 96 G HA2 0.652 4.612 3.960 0.000 0.000 0.196 96 G HA3 0.652 4.612 3.960 0.000 0.000 0.196 96 G C 0.905 175.805 174.900 -0.000 0.000 1.176 96 G CA 1.550 46.650 45.100 -0.000 0.000 0.747 96 G HN 2.623 nan 8.290 nan 0.000 0.821 97 A N 1.048 123.868 122.820 -0.000 0.000 1.597 97 A HA 0.023 4.343 4.320 0.000 0.000 0.206 97 A C -1.746 175.838 177.584 -0.000 0.000 1.281 97 A CA 0.324 52.361 52.037 -0.000 0.000 0.662 97 A CB -1.333 17.667 19.000 -0.000 0.000 1.153 97 A HN 0.352 nan 8.150 nan 0.000 0.200 98 P HA 0.134 nan 4.420 nan 0.000 0.245 98 P C 0.630 177.930 177.300 -0.000 0.000 1.347 98 P CA 0.515 63.615 63.100 -0.000 0.000 1.314 98 P CB -0.223 31.477 31.700 -0.000 0.000 1.679 99 L N 2.692 123.915 121.223 -0.000 0.000 2.491 99 L HA 0.094 4.434 4.340 0.000 0.000 0.164 99 L C 1.803 178.673 176.870 -0.000 0.000 0.979 99 L CA -0.796 54.043 54.840 -0.000 0.000 1.124 99 L CB -0.728 41.331 42.059 -0.000 0.000 1.685 99 L HN 0.050 nan 8.230 nan 0.000 0.467 100 I N 1.941 122.511 120.570 -0.000 0.000 2.786 100 I HA -0.237 3.934 4.170 0.000 0.000 0.132 100 I C 1.043 177.159 176.117 -0.001 0.000 0.887 100 I CA 0.576 61.876 61.300 -0.001 0.000 2.766 100 I CB -1.411 36.589 38.000 -0.001 0.000 0.606 100 I HN 0.611 nan 8.210 nan 0.000 0.362 101 G N 2.897 111.696 108.800 -0.000 0.000 2.735 101 G HA2 0.180 4.140 3.960 0.000 0.000 0.314 101 G HA3 0.180 4.140 3.960 0.000 0.000 0.314 101 G C 0.693 175.593 174.900 -0.000 0.000 0.407 101 G CA 0.515 45.615 45.100 -0.000 0.000 1.432 101 G HN 1.058 nan 8.290 nan 0.000 0.308 102 G N -0.403 108.396 108.800 -0.001 0.000 3.042 102 G HA2 0.732 4.692 3.960 0.000 0.000 0.278 102 G HA3 0.732 4.692 3.960 0.000 0.000 0.278 102 G C 1.118 176.018 174.900 -0.001 0.000 1.371 102 G CA 0.163 45.263 45.100 -0.001 0.000 1.009 102 G HN 1.309 nan 8.290 nan 0.000 0.523 103 G N -0.254 108.545 108.800 -0.001 0.000 3.191 103 G HA2 -0.352 3.608 3.960 0.000 0.000 0.357 103 G HA3 -0.352 3.608 3.960 0.000 0.000 0.357 103 G C 0.883 175.783 174.900 -0.000 0.000 1.651 103 G CA 1.237 46.337 45.100 -0.001 0.000 1.737 103 G HN 1.221 nan 8.290 nan 0.000 0.865 104 L N 2.239 123.462 121.223 -0.000 0.000 2.360 104 L HA 0.511 4.851 4.340 0.000 0.000 0.276 104 L C 1.020 177.890 176.870 0.000 0.000 1.121 104 L CA 0.114 54.954 54.840 0.000 0.000 0.845 104 L CB 0.829 42.888 42.059 0.000 0.000 1.143 104 L HN 0.676 nan 8.230 nan 0.000 0.452 105 S N 4.342 120.042 115.700 0.000 0.000 2.654 105 S HA 0.744 5.214 4.470 0.000 0.000 0.283 105 S C 0.250 174.850 174.600 0.000 0.000 1.180 105 S CA -0.509 57.691 58.200 0.000 0.000 1.021 105 S CB 1.662 64.863 63.200 0.001 0.000 1.018 105 S HN 0.877 nan 8.310 nan 0.000 0.532 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486