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 1zki_1_B DATA FIRST_RESID 5 DATA SEQUENCE PAREQXISAY SELVGLDPVS LGDGVAEVRL PXAAHLRNRG GVXHGGALFS DATA SEQUENCE LXDVTXGLAC SSSHGFDRQS VTLECKINYI RAVADGEVRC VARVLHAGRR DATA SEQUENCE SLVVEAEVRQ GDKLVAKGQG TFAQL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.133 177.300 -0.278 0.000 1.155 5 P CA 0.000 62.853 63.100 -0.411 0.000 0.800 5 P CB 0.000 31.177 31.700 -0.871 0.000 0.726 6 A N 0.673 123.387 122.820 -0.176 0.000 2.332 6 A HA 0.465 4.784 4.320 -0.002 0.000 0.258 6 A C 1.503 179.016 177.584 -0.119 0.000 1.087 6 A CA 0.290 52.256 52.037 -0.119 0.000 0.802 6 A CB 0.504 19.462 19.000 -0.069 0.000 1.042 6 A HN 0.719 nan 8.150 nan 0.000 0.489 7 R N 0.477 120.928 120.500 -0.083 0.000 2.153 7 R HA -0.249 4.090 4.340 -0.002 0.000 0.252 7 R C 1.960 178.240 176.300 -0.033 0.000 1.158 7 R CA 2.685 58.751 56.100 -0.057 0.000 0.975 7 R CB -0.444 29.835 30.300 -0.035 0.000 0.871 7 R HN 0.942 nan 8.270 nan 0.000 0.450 8 E N -0.173 120.010 120.200 -0.027 0.000 2.085 8 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 8 E C 0.768 177.378 176.600 0.017 0.000 0.994 8 E CA 0.791 57.190 56.400 -0.002 0.000 0.801 8 E CB -0.297 29.401 29.700 -0.002 0.000 0.743 8 E HN 0.526 nan 8.360 nan 0.000 0.453 12 S N 2.174 117.928 115.700 0.090 0.000 2.704 12 S HA 0.863 5.332 4.470 -0.002 0.000 0.296 12 S C 0.812 175.469 174.600 0.096 0.000 1.138 12 S CA -0.254 58.006 58.200 0.100 0.000 0.875 12 S CB 1.717 64.997 63.200 0.134 0.000 1.151 12 S HN 1.426 nan 8.310 nan 0.000 0.500 13 A N 0.367 123.247 122.820 0.099 0.000 1.908 13 A HA -0.071 4.247 4.320 -0.002 0.000 0.218 13 A C 1.874 179.532 177.584 0.125 0.000 1.181 13 A CA 1.966 54.058 52.037 0.091 0.000 0.627 13 A CB -1.418 17.633 19.000 0.085 0.000 0.818 13 A HN 1.008 nan 8.150 nan 0.000 0.445 14 Y N 1.091 121.412 120.300 0.035 0.000 2.220 14 Y HA -0.124 4.425 4.550 -0.002 0.000 0.291 14 Y C 2.721 178.650 175.900 0.050 0.000 1.129 14 Y CA 1.488 59.613 58.100 0.041 0.000 1.161 14 Y CB -0.370 38.119 38.460 0.049 0.000 0.997 14 Y HN 0.303 nan 8.280 nan 0.000 0.522 15 S N 0.294 116.026 115.700 0.053 0.000 2.382 15 S HA -0.205 4.264 4.470 -0.002 0.000 0.228 15 S C 1.780 176.342 174.600 -0.064 0.000 1.027 15 S CA 1.624 59.805 58.200 -0.031 0.000 0.991 15 S CB -0.299 62.935 63.200 0.057 0.000 0.823 15 S HN 0.579 nan 8.310 nan 0.000 0.469 16 E N 0.632 120.818 120.200 -0.023 0.000 2.106 16 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 16 E C 2.122 178.693 176.600 -0.048 0.000 0.984 16 E CA 0.827 57.214 56.400 -0.021 0.000 0.806 16 E CB -0.269 29.432 29.700 0.002 0.000 0.750 16 E HN 0.309 nan 8.360 nan 0.000 0.458 17 L N 0.824 121.996 121.223 -0.085 0.000 2.012 17 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 17 L C 2.251 179.060 176.870 -0.103 0.000 1.073 17 L CA 1.419 56.195 54.840 -0.107 0.000 0.748 17 L CB -0.257 41.736 42.059 -0.110 0.000 0.891 17 L HN -0.080 nan 8.230 nan 0.000 0.431 18 V N 0.138 119.924 119.914 -0.213 0.000 2.515 18 V HA 0.049 4.168 4.120 -0.002 0.000 0.250 18 V C 1.775 177.858 176.094 -0.019 0.000 1.058 18 V CA 1.310 63.524 62.300 -0.144 0.000 1.064 18 V CB -0.996 30.647 31.823 -0.300 0.000 0.675 18 V HN 0.807 nan 8.190 nan 0.000 0.461 19 G N -0.260 108.525 108.800 -0.024 0.000 2.135 19 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.183 19 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.183 19 G C -0.033 174.863 174.900 -0.006 0.000 1.004 19 G CA -0.163 44.943 45.100 0.011 0.000 0.677 19 G HN 0.403 nan 8.290 nan 0.000 0.512 20 L N 0.764 121.975 121.223 -0.020 0.000 2.490 20 L HA 0.418 4.757 4.340 -0.002 0.000 0.274 20 L C 0.269 177.140 176.870 0.002 0.000 1.201 20 L CA 0.185 55.021 54.840 -0.007 0.000 0.869 20 L CB 0.696 42.754 42.059 -0.003 0.000 1.123 20 L HN 0.232 nan 8.230 nan 0.000 0.484 21 D N 4.474 124.876 120.400 0.004 0.000 2.375 21 D HA 0.335 4.974 4.640 -0.002 0.000 0.259 21 D C -2.581 173.721 176.300 0.005 0.000 1.235 21 D CA -2.000 52.002 54.000 0.004 0.000 0.924 21 D CB 1.343 42.144 40.800 0.002 0.000 1.143 21 D HN 0.056 nan 8.370 nan 0.000 0.529 22 P HA -0.004 nan 4.420 nan 0.000 0.265 22 P C 0.501 177.802 177.300 0.000 0.000 1.193 22 P CA -0.231 62.874 63.100 0.008 0.000 0.765 22 P CB 1.528 33.237 31.700 0.014 0.000 0.823 23 V N 1.425 121.339 119.914 -0.000 0.000 2.743 23 V HA 0.097 4.216 4.120 -0.002 0.000 0.237 23 V C 0.883 176.973 176.094 -0.007 0.000 1.113 23 V CA 1.563 63.860 62.300 -0.004 0.000 1.141 23 V CB 0.033 31.854 31.823 -0.004 0.000 0.873 23 V HN 0.758 nan 8.190 nan 0.000 0.486 24 S N 0.478 116.175 115.700 -0.004 0.000 2.588 24 S HA 0.783 5.252 4.470 -0.002 0.000 0.269 24 S C -1.516 173.087 174.600 0.003 0.000 1.157 24 S CA -0.754 57.443 58.200 -0.005 0.000 0.824 24 S CB 2.233 65.428 63.200 -0.007 0.000 1.126 24 S HN 0.616 nan 8.310 nan 0.000 0.464 25 L N -2.184 119.044 121.223 0.008 0.000 2.556 25 L HA 1.061 5.400 4.340 -0.002 0.000 0.257 25 L C -0.377 176.506 176.870 0.022 0.000 0.955 25 L CA -0.168 54.686 54.840 0.024 0.000 0.850 25 L CB 1.396 43.498 42.059 0.073 0.000 1.398 25 L HN 1.580 nan 8.230 nan 0.000 0.412 26 G N -0.339 108.469 108.800 0.013 0.000 2.402 26 G HA2 0.450 4.409 3.960 -0.002 0.000 0.301 26 G HA3 0.450 4.409 3.960 -0.002 0.000 0.301 26 G C -1.307 173.585 174.900 -0.014 0.000 1.615 26 G CA -0.163 44.943 45.100 0.010 0.000 0.889 26 G HN 0.975 nan 8.290 nan 0.000 0.647 27 D N -0.393 119.995 120.400 -0.019 0.000 2.772 27 D HA -0.143 4.496 4.640 -0.002 0.000 0.233 27 D C 1.546 177.813 176.300 -0.054 0.000 1.143 27 D CA 2.735 56.715 54.000 -0.033 0.000 0.700 27 D CB -1.195 39.591 40.800 -0.022 0.000 1.076 27 D HN 2.357 nan 8.370 nan 0.000 0.430 28 G N -1.935 106.815 108.800 -0.082 0.000 2.143 28 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 28 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 28 G C 0.183 175.025 174.900 -0.095 0.000 0.991 28 G CA 0.315 45.349 45.100 -0.111 0.000 0.689 28 G HN 0.666 nan 8.290 nan 0.000 0.522 29 V N -0.490 119.381 119.914 -0.072 0.000 2.789 29 V HA 0.950 5.069 4.120 -0.002 0.000 0.311 29 V C 0.239 176.305 176.094 -0.047 0.000 1.073 29 V CA -0.247 62.017 62.300 -0.059 0.000 0.921 29 V CB 1.922 33.721 31.823 -0.039 0.000 1.009 29 V HN 1.495 nan 8.190 nan 0.000 0.426 30 A N 2.837 125.629 122.820 -0.047 0.000 2.539 30 A HA 0.895 5.214 4.320 -0.002 0.000 0.296 30 A C -1.075 176.495 177.584 -0.024 0.000 1.073 30 A CA -0.588 51.433 52.037 -0.028 0.000 0.700 30 A CB 2.052 21.035 19.000 -0.029 0.000 1.296 30 A HN 0.848 nan 8.150 nan 0.000 0.405 31 E N 0.892 121.085 120.200 -0.012 0.000 2.234 31 E HA 0.648 4.997 4.350 -0.002 0.000 0.266 31 E C -1.859 174.738 176.600 -0.004 0.000 0.877 31 E CA -0.516 55.878 56.400 -0.010 0.000 0.758 31 E CB 2.015 31.709 29.700 -0.009 0.000 1.170 31 E HN 0.470 nan 8.360 nan 0.000 0.415 32 V N 4.071 123.983 119.914 -0.004 0.000 2.760 32 V HA 0.485 4.604 4.120 -0.002 0.000 0.309 32 V C -0.326 175.769 176.094 0.001 0.000 1.077 32 V CA -0.885 61.416 62.300 0.001 0.000 0.910 32 V CB 1.929 33.755 31.823 0.005 0.000 1.008 32 V HN 0.682 nan 8.190 nan 0.000 0.424 33 R N 2.919 123.420 120.500 0.002 0.000 2.540 33 R HA 0.785 5.124 4.340 -0.002 0.000 0.287 33 R C -1.696 174.605 176.300 0.002 0.000 0.980 33 R CA -0.690 55.411 56.100 0.002 0.000 0.966 33 R CB 1.518 31.818 30.300 0.000 0.000 1.106 33 R HN 0.531 nan 8.270 nan 0.000 0.480 34 L N 6.427 127.652 121.223 0.003 0.000 2.457 34 L HA 0.526 4.865 4.340 -0.002 0.000 0.266 34 L C -2.543 174.324 176.870 -0.005 0.000 0.979 34 L CA -2.089 52.752 54.840 0.000 0.000 0.857 34 L CB 1.751 43.814 42.059 0.007 0.000 1.213 34 L HN 0.594 nan 8.230 nan 0.000 0.418 38 A N 0.630 123.337 122.820 -0.188 0.000 1.917 38 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 38 A C 1.536 179.080 177.584 -0.066 0.000 1.182 38 A CA 2.242 54.237 52.037 -0.070 0.000 0.633 38 A CB -1.207 17.810 19.000 0.028 0.000 0.819 38 A HN 1.531 nan 8.150 nan 0.000 0.448 39 H N -0.878 118.194 119.070 0.004 0.000 2.563 39 H HA 0.195 4.750 4.556 -0.002 0.000 0.272 39 H C 1.187 176.518 175.328 0.005 0.000 1.005 39 H CA 0.806 56.855 56.048 0.002 0.000 1.171 39 H CB -0.477 29.280 29.762 -0.008 0.000 1.351 39 H HN 0.483 nan 8.280 nan 0.000 0.602 40 L N 0.521 121.654 121.223 -0.150 0.000 2.607 40 L HA 0.194 4.533 4.340 -0.002 0.000 0.228 40 L C 0.725 177.616 176.870 0.034 0.000 1.123 40 L CA -0.123 54.690 54.840 -0.045 0.000 0.890 40 L CB 0.130 42.133 42.059 -0.092 0.000 1.103 40 L HN -0.007 nan 8.230 nan 0.000 0.468 41 R N 2.173 122.686 120.500 0.023 0.000 2.491 41 R HA 0.069 4.408 4.340 -0.002 0.000 0.283 41 R C 0.135 176.496 176.300 0.102 0.000 1.072 41 R CA -0.267 55.858 56.100 0.042 0.000 1.048 41 R CB 0.392 30.704 30.300 0.020 0.000 0.983 41 R HN 0.225 nan 8.270 nan 0.000 0.450 42 N N 1.954 120.706 118.700 0.087 0.000 2.443 42 N HA 0.064 4.803 4.740 -0.002 0.000 0.294 42 N C 0.559 176.094 175.510 0.041 0.000 1.289 42 N CA -0.348 52.764 53.050 0.103 0.000 0.966 42 N CB 0.387 38.801 38.487 -0.121 0.000 1.122 42 N HN 0.339 nan 8.380 nan 0.000 0.569 43 R N -1.749 118.761 120.500 0.017 0.000 2.152 43 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 43 R C 1.472 177.766 176.300 -0.010 0.000 1.117 43 R CA 1.399 57.503 56.100 0.007 0.000 0.981 43 R CB -0.579 29.721 30.300 -0.001 0.000 0.870 43 R HN 0.786 nan 8.270 nan 0.000 0.451 44 G N -0.797 107.986 108.800 -0.029 0.000 3.088 44 G HA2 0.180 4.139 3.960 -0.002 0.000 0.212 44 G HA3 0.180 4.139 3.960 -0.002 0.000 0.212 44 G C 0.798 175.685 174.900 -0.021 0.000 1.173 44 G CA 0.309 45.392 45.100 -0.029 0.000 0.779 44 G HN 0.419 nan 8.290 nan 0.000 0.540 45 G N -1.093 107.700 108.800 -0.012 0.000 2.153 45 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.252 45 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.252 45 G C 0.425 175.319 174.900 -0.011 0.000 0.994 45 G CA 0.869 45.965 45.100 -0.006 0.000 0.698 45 G HN 1.502 nan 8.290 nan 0.000 0.521 49 G N 1.941 110.606 108.800 -0.224 0.000 2.503 49 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.221 49 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.221 49 G C 1.542 176.634 174.900 0.320 0.000 1.131 49 G CA 1.090 46.066 45.100 -0.207 0.000 0.756 49 G HN 0.639 nan 8.290 nan 0.000 0.572 50 G N 0.912 110.026 108.800 0.523 0.000 2.422 50 G HA2 0.062 4.021 3.960 -0.002 0.000 0.218 50 G HA3 0.062 4.021 3.960 -0.002 0.000 0.218 50 G C 2.022 177.135 174.900 0.355 0.000 1.146 50 G CA 1.467 46.795 45.100 0.380 0.000 0.769 50 G HN 0.666 nan 8.290 nan 0.000 0.547 51 A N 0.529 123.521 122.820 0.286 0.000 1.898 51 A HA 0.141 4.460 4.320 -0.002 0.000 0.216 51 A C 2.430 180.145 177.584 0.218 0.000 1.181 51 A CA 1.158 53.315 52.037 0.200 0.000 0.620 51 A CB -0.414 18.666 19.000 0.133 0.000 0.819 51 A HN 0.340 nan 8.150 nan 0.000 0.442 52 L N -2.048 119.334 121.223 0.266 0.000 2.046 52 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 52 L C 2.482 179.516 176.870 0.273 0.000 1.077 52 L CA 1.759 56.758 54.840 0.265 0.000 0.747 52 L CB -0.505 41.769 42.059 0.359 0.000 0.896 52 L HN 0.536 nan 8.230 nan 0.000 0.432 53 F N 0.244 120.342 119.950 0.246 0.000 2.134 53 F HA -0.245 4.280 4.527 -0.002 0.000 0.299 53 F C 2.615 178.513 175.800 0.164 0.000 1.097 53 F CA 1.762 59.873 58.000 0.185 0.000 1.264 53 F CB -0.120 39.009 39.000 0.214 0.000 1.001 53 F HN -0.055 nan 8.300 nan 0.000 0.479 54 S N 0.866 116.789 115.700 0.373 0.000 2.359 54 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 54 S C 0.929 175.594 174.600 0.109 0.000 1.035 54 S CA 0.794 59.178 58.200 0.305 0.000 1.018 54 S CB -0.712 62.717 63.200 0.380 0.000 0.876 54 S HN 0.311 nan 8.310 nan 0.000 0.448 58 V N 1.263 121.201 119.914 0.040 0.000 2.307 58 V HA -0.019 4.100 4.120 -0.002 0.000 0.245 58 V C 1.294 177.407 176.094 0.031 0.000 1.045 58 V CA 2.027 64.372 62.300 0.074 0.000 1.024 58 V CB -0.717 31.156 31.823 0.083 0.000 0.651 58 V HN 0.339 nan 8.190 nan 0.000 0.449 62 L N 1.443 122.591 121.223 -0.124 0.000 2.093 62 L HA 0.099 4.438 4.340 -0.002 0.000 0.208 62 L C 3.276 180.038 176.870 -0.181 0.000 1.085 62 L CA 1.502 56.295 54.840 -0.080 0.000 0.755 62 L CB -0.366 41.718 42.059 0.042 0.000 0.904 62 L HN 0.344 nan 8.230 nan 0.000 0.435 63 A N -0.618 122.074 122.820 -0.214 0.000 1.877 63 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 63 A C 2.435 179.804 177.584 -0.357 0.000 1.186 63 A CA 1.861 53.759 52.037 -0.232 0.000 0.620 63 A CB -1.167 17.710 19.000 -0.204 0.000 0.822 63 A HN 0.514 nan 8.150 nan 0.000 0.443 64 C N -0.784 118.220 119.300 -0.492 0.000 2.413 64 C HA -0.089 4.370 4.460 -0.002 0.000 0.276 64 C C 3.280 177.701 174.990 -0.949 0.000 1.236 64 C CA 1.417 60.077 59.018 -0.597 0.000 1.735 64 C CB -1.312 26.057 27.740 -0.618 0.000 2.031 64 C HN 0.622 nan 8.230 nan 0.000 0.474 65 S N 1.245 116.402 115.700 -0.906 0.000 2.370 65 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 65 S C 2.085 176.072 174.600 -1.021 0.000 1.033 65 S CA 1.815 59.260 58.200 -1.257 0.000 1.011 65 S CB -0.492 61.744 63.200 -1.606 0.000 0.852 65 S HN 0.868 nan 8.310 nan 0.000 0.457 66 S N 0.920 116.284 115.700 -0.560 0.000 2.447 66 S HA -0.009 4.460 4.470 -0.002 0.000 0.233 66 S C 1.840 176.313 174.600 -0.213 0.000 1.006 66 S CA 1.247 59.333 58.200 -0.189 0.000 0.957 66 S CB -0.304 62.872 63.200 -0.040 0.000 0.773 66 S HN 0.326 nan 8.310 nan 0.000 0.507 67 S N 1.872 117.367 115.700 -0.343 0.000 2.341 67 S HA -0.005 4.464 4.470 -0.002 0.000 0.216 67 S C 1.688 176.178 174.600 -0.183 0.000 1.034 67 S CA 1.167 59.223 58.200 -0.240 0.000 0.964 67 S CB -0.501 62.556 63.200 -0.238 0.000 0.882 67 S HN 1.020 nan 8.310 nan 0.000 0.469 68 H N 0.165 119.150 119.070 -0.142 0.000 2.551 68 H HA 0.500 5.054 4.556 -0.002 0.000 0.266 68 H C 0.773 176.046 175.328 -0.091 0.000 0.977 68 H CA 0.157 56.139 56.048 -0.111 0.000 1.163 68 H CB -0.706 28.989 29.762 -0.112 0.000 1.381 68 H HN 0.399 nan 8.280 nan 0.000 0.581 69 G N -0.398 108.395 108.800 -0.012 0.000 2.788 69 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.686 69 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.686 69 G C -0.161 174.796 174.900 0.095 0.000 1.147 69 G CA -0.303 44.843 45.100 0.078 0.000 0.755 69 G HN 0.190 nan 8.290 nan 0.000 0.634 70 F N 0.689 120.681 119.950 0.070 0.000 2.699 70 F HA 0.073 4.600 4.527 -0.001 0.000 0.298 70 F C 2.404 178.249 175.800 0.075 0.000 1.154 70 F CA 1.310 59.355 58.000 0.076 0.000 1.457 70 F CB 0.266 39.285 39.000 0.031 0.000 1.106 70 F HN 0.590 nan 8.300 nan 0.000 0.585 71 D N -0.646 119.872 120.400 0.197 0.000 2.340 71 D HA -0.014 4.625 4.640 -0.002 0.000 0.220 71 D C 0.549 176.887 176.300 0.063 0.000 1.039 71 D CA 0.229 54.298 54.000 0.116 0.000 0.866 71 D CB -0.062 40.790 40.800 0.087 0.000 0.913 71 D HN 0.188 nan 8.370 nan 0.000 0.523 72 R N -0.346 120.186 120.500 0.053 0.000 2.892 72 R HA 0.457 4.796 4.340 -0.002 0.000 0.265 72 R C -0.283 175.931 176.300 -0.143 0.000 1.025 72 R CA -0.823 55.228 56.100 -0.080 0.000 0.982 72 R CB 1.555 31.751 30.300 -0.174 0.000 1.185 72 R HN -0.048 nan 8.270 nan 0.000 0.484 73 Q N 0.674 120.337 119.800 -0.229 0.000 2.345 73 Q HA 0.474 4.813 4.340 -0.002 0.000 0.268 73 Q C -0.829 175.030 176.000 -0.235 0.000 1.054 73 Q CA -0.570 55.146 55.803 -0.145 0.000 0.835 73 Q CB 2.501 31.215 28.738 -0.039 0.000 1.339 73 Q HN 0.813 nan 8.270 nan 0.000 0.447 74 S N -0.809 114.885 115.700 -0.010 0.000 2.595 74 S HA 0.870 5.339 4.470 -0.002 0.000 0.281 74 S C -0.345 174.391 174.600 0.227 0.000 1.117 74 S CA -0.747 57.526 58.200 0.121 0.000 0.873 74 S CB 1.622 64.998 63.200 0.293 0.000 1.108 74 S HN 0.486 nan 8.310 nan 0.000 0.477 75 V N -1.750 118.271 119.914 0.178 0.000 2.962 75 V HA 0.757 4.876 4.120 -0.002 0.000 0.313 75 V C -0.276 175.645 176.094 -0.288 0.000 1.099 75 V CA -0.880 61.441 62.300 0.035 0.000 0.971 75 V CB 1.193 33.006 31.823 -0.018 0.000 1.028 75 V HN 0.945 nan 8.190 nan 0.000 0.430 76 T N 3.832 118.005 114.554 -0.634 0.000 2.853 76 T HA 0.346 4.695 4.350 -0.002 0.000 0.298 76 T C 1.090 175.521 174.700 -0.447 0.000 0.978 76 T CA 0.092 61.559 62.100 -1.055 0.000 1.152 76 T CB 0.812 69.237 68.868 -0.738 0.000 0.914 76 T HN 0.643 nan 8.240 nan 0.000 0.539 77 L N 1.561 122.574 121.223 -0.350 0.000 2.145 77 L HA 0.156 4.495 4.340 -0.002 0.000 0.201 77 L C 0.973 177.779 176.870 -0.108 0.000 1.075 77 L CA 0.814 55.563 54.840 -0.152 0.000 0.773 77 L CB 0.133 42.146 42.059 -0.076 0.000 0.936 77 L HN 0.775 nan 8.230 nan 0.000 0.451 78 E N -2.137 118.002 120.200 -0.103 0.000 2.401 78 E HA 0.423 4.772 4.350 -0.002 0.000 0.280 78 E C -1.391 175.223 176.600 0.024 0.000 1.039 78 E CA -0.926 55.461 56.400 -0.021 0.000 0.814 78 E CB 1.774 31.474 29.700 0.000 0.000 1.275 78 E HN -0.061 nan 8.360 nan 0.000 0.448 79 C N 1.525 120.890 119.300 0.108 0.000 3.239 79 C HA 0.808 5.267 4.460 -0.002 0.000 0.329 79 C C -1.995 173.114 174.990 0.198 0.000 1.252 79 C CA -0.559 58.562 59.018 0.171 0.000 1.323 79 C CB 1.523 29.410 27.740 0.245 0.000 1.663 79 C HN 0.792 nan 8.230 nan 0.000 0.487 80 K N 4.556 125.046 120.400 0.149 0.000 2.443 80 K HA 0.712 5.031 4.320 -0.002 0.000 0.252 80 K C -1.924 174.723 176.600 0.077 0.000 0.933 80 K CA -0.337 56.014 56.287 0.107 0.000 0.792 80 K CB 1.855 34.389 32.500 0.056 0.000 1.185 80 K HN 0.892 nan 8.250 nan 0.000 0.425 81 I N 2.610 123.206 120.570 0.043 0.000 2.647 81 I HA 0.385 4.554 4.170 -0.002 0.000 0.295 81 I C -1.438 174.549 176.117 -0.217 0.000 1.078 81 I CA -0.820 60.421 61.300 -0.099 0.000 1.048 81 I CB 2.102 40.038 38.000 -0.106 0.000 1.239 81 I HN 0.618 nan 8.210 nan 0.000 0.421 82 N N 4.589 123.138 118.700 -0.251 0.000 2.362 82 N HA 0.453 5.192 4.740 -0.002 0.000 0.298 82 N C -1.862 173.458 175.510 -0.315 0.000 1.048 82 N CA -0.300 52.624 53.050 -0.210 0.000 0.858 82 N CB 1.263 39.708 38.487 -0.070 0.000 1.218 82 N HN 0.325 nan 8.380 nan 0.000 0.488 83 Y N 1.553 121.877 120.300 0.041 0.000 2.328 83 Y HA 0.391 4.940 4.550 -0.001 0.000 0.337 83 Y C 0.843 176.755 175.900 0.020 0.000 1.008 83 Y CA -0.441 57.679 58.100 0.033 0.000 1.129 83 Y CB 0.841 39.317 38.460 0.026 0.000 1.185 83 Y HN 0.537 nan 8.280 nan 0.000 0.476 84 I N 1.377 122.031 120.570 0.141 0.000 3.565 84 I HA 0.206 4.375 4.170 -0.002 0.000 0.287 84 I C 0.448 176.609 176.117 0.072 0.000 1.193 84 I CA 0.303 61.651 61.300 0.081 0.000 1.402 84 I CB 0.432 38.458 38.000 0.045 0.000 1.284 84 I HN 0.373 nan 8.210 nan 0.000 0.454 85 R N 0.575 121.123 120.500 0.079 0.000 2.651 85 R HA 0.682 5.021 4.340 -0.002 0.000 0.278 85 R C -1.003 175.330 176.300 0.054 0.000 1.010 85 R CA -0.706 55.426 56.100 0.053 0.000 0.896 85 R CB 2.304 32.627 30.300 0.039 0.000 1.211 85 R HN 0.055 nan 8.270 nan 0.000 0.456 86 A N 1.880 124.717 122.820 0.029 0.000 2.351 86 A HA 0.499 4.818 4.320 -0.002 0.000 0.257 86 A C -0.347 177.247 177.584 0.016 0.000 1.087 86 A CA -0.340 51.705 52.037 0.014 0.000 0.798 86 A CB 0.799 19.795 19.000 -0.006 0.000 1.033 86 A HN 0.361 nan 8.150 nan 0.000 0.488 87 V N 1.522 121.443 119.914 0.013 0.000 2.378 87 V HA 0.507 4.626 4.120 -0.002 0.000 0.288 87 V C 0.847 176.942 176.094 0.001 0.000 1.016 87 V CA 0.286 62.593 62.300 0.012 0.000 0.840 87 V CB 0.966 32.802 31.823 0.021 0.000 0.994 87 V HN 1.150 nan 8.190 nan 0.000 0.431 88 A N 3.843 126.662 122.820 -0.002 0.000 2.085 88 A HA 0.442 4.761 4.320 -0.002 0.000 0.208 88 A C 0.494 178.073 177.584 -0.009 0.000 1.191 88 A CA 1.041 53.074 52.037 -0.006 0.000 0.799 88 A CB 0.054 19.051 19.000 -0.005 0.000 0.877 88 A HN 0.915 nan 8.150 nan 0.000 0.473 89 D N -5.142 115.254 120.400 -0.007 0.000 2.792 89 D HA 0.471 5.110 4.640 -0.002 0.000 0.335 89 D C 0.467 176.763 176.300 -0.008 0.000 1.353 89 D CA 0.198 54.192 54.000 -0.010 0.000 0.839 89 D CB -0.068 40.727 40.800 -0.009 0.000 1.396 89 D HN 1.216 nan 8.370 nan 0.000 0.479 90 G N -0.184 108.610 108.800 -0.009 0.000 2.512 90 G HA2 0.121 4.080 3.960 -0.002 0.000 0.254 90 G HA3 0.121 4.080 3.960 -0.002 0.000 0.254 90 G C -0.663 174.233 174.900 -0.007 0.000 1.199 90 G CA 0.458 45.554 45.100 -0.006 0.000 0.941 90 G HN 1.220 nan 8.290 nan 0.000 0.569 91 E N -1.595 118.603 120.200 -0.003 0.000 2.416 91 E HA 0.724 5.073 4.350 -0.002 0.000 0.273 91 E C -0.312 176.290 176.600 0.003 0.000 0.935 91 E CA -0.680 55.719 56.400 -0.002 0.000 0.784 91 E CB 2.421 32.119 29.700 -0.003 0.000 1.301 91 E HN 1.704 nan 8.360 nan 0.000 0.454 92 V N -1.231 118.687 119.914 0.006 0.000 3.046 92 V HA 0.762 4.881 4.120 -0.002 0.000 0.316 92 V C -0.807 175.292 176.094 0.008 0.000 1.104 92 V CA -1.111 61.196 62.300 0.011 0.000 1.006 92 V CB 1.885 33.720 31.823 0.021 0.000 1.058 92 V HN 0.664 nan 8.190 nan 0.000 0.440 93 R N 0.940 121.444 120.500 0.007 0.000 2.621 93 R HA 0.654 4.993 4.340 -0.002 0.000 0.292 93 R C -1.309 174.992 176.300 0.001 0.000 0.969 93 R CA -0.234 55.868 56.100 0.003 0.000 0.887 93 R CB 1.429 31.729 30.300 -0.000 0.000 1.180 93 R HN 1.012 nan 8.270 nan 0.000 0.450 94 C N 2.937 122.235 119.300 -0.003 0.000 2.351 94 C HA 0.705 5.164 4.460 -0.002 0.000 0.326 94 C C -0.373 174.608 174.990 -0.016 0.000 1.272 94 C CA -0.337 58.675 59.018 -0.010 0.000 1.650 94 C CB 0.769 28.502 27.740 -0.013 0.000 2.257 94 C HN 0.543 nan 8.230 nan 0.000 0.505 95 V N 5.713 125.615 119.914 -0.020 0.000 2.487 95 V HA 0.783 4.902 4.120 -0.002 0.000 0.298 95 V C 0.389 176.463 176.094 -0.034 0.000 1.028 95 V CA -0.201 62.085 62.300 -0.025 0.000 0.860 95 V CB 1.335 33.146 31.823 -0.020 0.000 0.991 95 V HN 1.146 nan 8.190 nan 0.000 0.427 96 A N 5.151 127.943 122.820 -0.046 0.000 2.355 96 A HA 0.946 5.265 4.320 -0.002 0.000 0.324 96 A C -0.407 177.136 177.584 -0.067 0.000 1.117 96 A CA -0.820 51.181 52.037 -0.061 0.000 0.785 96 A CB 1.476 20.425 19.000 -0.085 0.000 1.254 96 A HN 0.826 nan 8.150 nan 0.000 0.453 97 R N 2.079 122.540 120.500 -0.065 0.000 2.532 97 R HA 0.534 4.873 4.340 -0.002 0.000 0.297 97 R C -1.749 174.509 176.300 -0.070 0.000 0.984 97 R CA -0.482 55.581 56.100 -0.063 0.000 0.884 97 R CB 1.697 31.973 30.300 -0.040 0.000 1.182 97 R HN 0.508 nan 8.270 nan 0.000 0.442 98 V N 6.851 126.711 119.914 -0.090 0.000 2.479 98 V HA 0.034 4.153 4.120 -0.002 0.000 0.281 98 V C 1.310 177.382 176.094 -0.036 0.000 1.031 98 V CA 0.275 62.523 62.300 -0.086 0.000 1.038 98 V CB 1.078 32.824 31.823 -0.128 0.000 0.981 98 V HN 0.815 nan 8.190 nan 0.000 0.478 99 L N 3.683 124.907 121.223 0.003 0.000 2.416 99 L HA 0.254 4.593 4.340 -0.002 0.000 0.216 99 L C 0.632 177.565 176.870 0.105 0.000 1.098 99 L CA 0.479 55.343 54.840 0.040 0.000 0.840 99 L CB -0.025 42.062 42.059 0.046 0.000 0.981 99 L HN 0.805 nan 8.230 nan 0.000 0.462 100 H N -0.342 118.720 119.070 -0.013 0.000 3.087 100 H HA 0.579 5.136 4.556 0.001 0.000 0.348 100 H C -1.442 173.885 175.328 -0.003 0.000 1.092 100 H CA -0.721 55.325 56.048 -0.004 0.000 1.285 100 H CB 1.542 31.307 29.762 0.006 0.000 1.875 100 H HN -0.066 nan 8.280 nan 0.000 0.512 101 A N 4.209 126.670 122.820 -0.599 0.000 2.431 101 A HA 0.654 4.973 4.320 -0.002 0.000 0.318 101 A C 0.349 177.582 177.584 -0.585 0.000 1.330 101 A CA 0.000 51.762 52.037 -0.459 0.000 0.804 101 A CB 0.053 18.927 19.000 -0.209 0.000 1.135 101 A HN 0.875 nan 8.150 nan 0.000 0.483 102 G N 0.442 108.890 108.800 -0.587 0.000 2.535 102 G HA2 0.442 4.401 3.960 -0.002 0.000 0.303 102 G HA3 0.442 4.401 3.960 -0.002 0.000 0.303 102 G C 0.631 175.491 174.900 -0.067 0.000 1.237 102 G CA -0.758 44.212 45.100 -0.217 0.000 0.986 102 G HN 0.729 nan 8.290 nan 0.000 0.494 103 R N -0.754 119.744 120.500 -0.004 0.000 2.120 103 R HA -0.001 4.338 4.340 -0.002 0.000 0.234 103 R C 2.260 178.561 176.300 0.001 0.000 1.123 103 R CA 1.115 57.214 56.100 -0.002 0.000 0.975 103 R CB 0.024 30.330 30.300 0.010 0.000 0.866 103 R HN 0.390 nan 8.270 nan 0.000 0.446 104 R N -0.183 120.331 120.500 0.023 0.000 2.287 104 R HA 0.141 4.480 4.340 -0.002 0.000 0.197 104 R C 0.172 176.498 176.300 0.043 0.000 0.900 104 R CA 0.513 56.629 56.100 0.026 0.000 1.052 104 R CB 0.999 31.317 30.300 0.031 0.000 1.117 104 R HN 0.144 nan 8.270 nan 0.000 0.568 105 S N -0.265 115.474 115.700 0.065 0.000 2.579 105 S HA 0.634 5.103 4.470 -0.002 0.000 0.272 105 S C -1.177 173.480 174.600 0.094 0.000 1.141 105 S CA -0.991 57.267 58.200 0.098 0.000 0.843 105 S CB 1.945 65.214 63.200 0.115 0.000 1.122 105 S HN -0.056 nan 8.310 nan 0.000 0.468 106 L N 1.118 122.419 121.223 0.130 0.000 2.381 106 L HA 0.739 5.078 4.340 -0.002 0.000 0.268 106 L C -0.855 176.111 176.870 0.160 0.000 0.997 106 L CA -0.773 54.119 54.840 0.087 0.000 0.818 106 L CB 2.117 44.191 42.059 0.025 0.000 1.310 106 L HN 0.650 nan 8.230 nan 0.000 0.416 107 V N 2.677 122.681 119.914 0.149 0.000 2.459 107 V HA 0.742 4.861 4.120 -0.002 0.000 0.295 107 V C -0.397 175.740 176.094 0.072 0.000 1.029 107 V CA -0.647 61.736 62.300 0.138 0.000 0.874 107 V CB 1.945 33.852 31.823 0.140 0.000 0.985 107 V HN 0.486 nan 8.190 nan 0.000 0.438 108 V N 4.373 124.327 119.914 0.066 0.000 2.841 108 V HA 0.589 4.708 4.120 -0.002 0.000 0.310 108 V C -0.394 175.711 176.094 0.018 0.000 1.090 108 V CA -0.746 61.553 62.300 -0.002 0.000 0.930 108 V CB 2.083 33.850 31.823 -0.092 0.000 1.014 108 V HN 1.049 nan 8.190 nan 0.000 0.425 109 E N 3.188 123.383 120.200 -0.009 0.000 2.281 109 E HA 0.940 5.289 4.350 -0.002 0.000 0.262 109 E C -0.789 175.795 176.600 -0.026 0.000 0.933 109 E CA -1.038 55.357 56.400 -0.008 0.000 0.809 109 E CB 2.686 32.383 29.700 -0.005 0.000 1.242 109 E HN 0.938 nan 8.360 nan 0.000 0.418 110 A N 1.320 124.123 122.820 -0.028 0.000 2.594 110 A HA 0.532 4.851 4.320 -0.002 0.000 0.295 110 A C -1.536 176.028 177.584 -0.034 0.000 1.071 110 A CA -0.814 51.201 52.037 -0.037 0.000 0.685 110 A CB 1.650 20.619 19.000 -0.051 0.000 1.285 110 A HN 0.801 nan 8.150 nan 0.000 0.405 111 E N 0.401 120.584 120.200 -0.029 0.000 2.317 111 E HA 0.715 5.064 4.350 -0.002 0.000 0.270 111 E C -1.565 175.025 176.600 -0.016 0.000 0.885 111 E CA -0.941 55.445 56.400 -0.022 0.000 0.760 111 E CB 2.184 31.875 29.700 -0.015 0.000 1.227 111 E HN 0.344 nan 8.360 nan 0.000 0.434 112 V N 2.335 122.244 119.914 -0.008 0.000 2.459 112 V HA 0.529 4.648 4.120 -0.002 0.000 0.295 112 V C -0.121 175.979 176.094 0.011 0.000 1.029 112 V CA -0.701 61.602 62.300 0.005 0.000 0.874 112 V CB 1.325 33.161 31.823 0.021 0.000 0.985 112 V HN 0.639 nan 8.190 nan 0.000 0.438 113 R N 2.795 123.301 120.500 0.010 0.000 2.807 113 R HA 0.595 4.934 4.340 -0.002 0.000 0.276 113 R C -1.030 175.278 176.300 0.013 0.000 0.979 113 R CA -0.830 55.276 56.100 0.011 0.000 0.928 113 R CB 2.657 32.960 30.300 0.005 0.000 1.191 113 R HN 0.733 nan 8.270 nan 0.000 0.471 114 Q N 1.066 120.874 119.800 0.013 0.000 2.381 114 Q HA 0.367 4.706 4.340 -0.002 0.000 0.263 114 Q C 0.249 176.254 176.000 0.007 0.000 1.030 114 Q CA 0.262 56.071 55.803 0.011 0.000 0.772 114 Q CB 1.462 30.207 28.738 0.013 0.000 1.232 114 Q HN 0.837 nan 8.270 nan 0.000 0.476 115 G N 3.891 112.694 108.800 0.005 0.000 2.591 115 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.298 115 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.298 115 G C 0.349 175.251 174.900 0.003 0.000 1.195 115 G CA 0.454 45.556 45.100 0.003 0.000 0.989 115 G HN 0.880 nan 8.290 nan 0.000 0.551 116 D N 1.003 121.405 120.400 0.003 0.000 2.349 116 D HA 0.073 4.712 4.640 -0.002 0.000 0.215 116 D C 0.561 176.863 176.300 0.005 0.000 1.016 116 D CA 0.507 54.509 54.000 0.003 0.000 0.870 116 D CB 0.049 40.850 40.800 0.002 0.000 0.917 116 D HN 0.329 nan 8.370 nan 0.000 0.524 117 K N 1.129 121.533 120.400 0.007 0.000 2.276 117 K HA 0.204 4.523 4.320 -0.002 0.000 0.283 117 K C -0.060 176.547 176.600 0.012 0.000 1.044 117 K CA -0.965 55.328 56.287 0.010 0.000 0.944 117 K CB 1.826 34.333 32.500 0.011 0.000 1.012 117 K HN 0.112 nan 8.250 nan 0.000 0.472 118 L N 4.256 125.486 121.223 0.012 0.000 2.410 118 L HA -0.002 4.337 4.340 -0.002 0.000 0.273 118 L C 0.748 177.632 176.870 0.023 0.000 1.144 118 L CA 0.516 55.364 54.840 0.013 0.000 0.863 118 L CB 0.842 42.907 42.059 0.009 0.000 1.140 118 L HN 0.471 nan 8.230 nan 0.000 0.463 119 V N 4.505 124.436 119.914 0.029 0.000 2.788 119 V HA 0.535 4.654 4.120 -0.002 0.000 0.241 119 V C 0.602 176.735 176.094 0.064 0.000 1.083 119 V CA 0.796 63.127 62.300 0.051 0.000 1.103 119 V CB 0.159 32.016 31.823 0.056 0.000 0.800 119 V HN 0.910 nan 8.190 nan 0.000 0.476 120 A N 0.133 122.970 122.820 0.028 0.000 2.604 120 A HA 0.812 5.131 4.320 -0.002 0.000 0.295 120 A C -1.324 176.233 177.584 -0.045 0.000 1.067 120 A CA -0.570 51.454 52.037 -0.022 0.000 0.683 120 A CB 2.193 21.173 19.000 -0.034 0.000 1.281 120 A HN 0.078 nan 8.150 nan 0.000 0.407 121 K N 0.135 120.488 120.400 -0.079 0.000 2.464 121 K HA 0.747 5.066 4.320 -0.002 0.000 0.253 121 K C -0.304 176.252 176.600 -0.073 0.000 0.933 121 K CA 0.408 56.661 56.287 -0.057 0.000 0.801 121 K CB 2.093 34.572 32.500 -0.036 0.000 1.271 121 K HN 1.604 nan 8.250 nan 0.000 0.430 122 G N 1.535 110.304 108.800 -0.051 0.000 2.684 122 G HA2 0.541 4.500 3.960 -0.002 0.000 0.290 122 G HA3 0.541 4.500 3.960 -0.002 0.000 0.290 122 G C -1.876 173.019 174.900 -0.009 0.000 1.425 122 G CA -0.526 44.553 45.100 -0.035 0.000 0.822 122 G HN 0.534 nan 8.290 nan 0.000 0.482 123 Q N -0.601 119.209 119.800 0.017 0.000 2.309 123 Q HA 0.627 4.966 4.340 -0.002 0.000 0.273 123 Q C -0.730 175.311 176.000 0.069 0.000 1.040 123 Q CA -0.758 55.067 55.803 0.037 0.000 0.834 123 Q CB 2.258 31.013 28.738 0.029 0.000 1.345 123 Q HN 1.129 nan 8.270 nan 0.000 0.414 124 G N 0.854 109.717 108.800 0.105 0.000 2.682 124 G HA2 0.671 4.630 3.960 -0.002 0.000 0.290 124 G HA3 0.671 4.630 3.960 -0.002 0.000 0.290 124 G C -1.433 173.583 174.900 0.194 0.000 1.425 124 G CA -0.486 44.698 45.100 0.141 0.000 0.807 124 G HN 0.438 nan 8.290 nan 0.000 0.482 125 T N 0.348 115.000 114.554 0.163 0.000 2.861 125 T HA 0.641 4.990 4.350 -0.002 0.000 0.287 125 T C -1.429 173.366 174.700 0.158 0.000 1.003 125 T CA -0.151 62.059 62.100 0.183 0.000 0.977 125 T CB 1.350 70.272 68.868 0.091 0.000 0.996 125 T HN 0.259 nan 8.240 nan 0.000 0.448 126 F N 1.559 121.527 119.950 0.030 0.000 2.508 126 F HA 0.697 5.222 4.527 -0.003 0.000 0.325 126 F C 0.396 176.210 175.800 0.023 0.000 1.090 126 F CA -1.189 56.826 58.000 0.026 0.000 0.945 126 F CB 1.482 40.498 39.000 0.027 0.000 1.156 126 F HN 0.663 nan 8.300 nan 0.000 0.463 127 A N 2.435 125.327 122.820 0.119 0.000 2.274 127 A HA 0.533 4.852 4.320 -0.002 0.000 0.309 127 A C -0.543 177.082 177.584 0.069 0.000 1.226 127 A CA -0.610 51.469 52.037 0.070 0.000 0.853 127 A CB 0.644 19.653 19.000 0.015 0.000 1.146 127 A HN 0.654 nan 8.150 nan 0.000 0.518 128 Q N 2.395 122.216 119.800 0.035 0.000 2.293 128 Q HA 0.474 4.813 4.340 -0.002 0.000 0.263 128 Q C -0.685 175.280 176.000 -0.058 0.000 1.002 128 Q CA 0.399 56.180 55.803 -0.037 0.000 0.910 128 Q CB 0.169 28.882 28.738 -0.042 0.000 1.185 128 Q HN 0.653 nan 8.270 nan 0.000 0.401 129 L N 0.000 121.164 121.223 -0.097 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 129 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502