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 3knb_1_A DATA FIRST_RESID 2 DATA SEQUENCE PGIPPKIEAL PSDISIDEGK VLTVACAFTG EPTPEVTWSC GGRKIHSQEQ DATA SEQUENCE GRFHIENTDD LTTLIIMDVQ KQDGGLYTLS LGNEFGSDSA TVNIHIRS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.170 177.300 -0.217 0.000 1.155 2 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 2 P CB 0.000 31.631 31.700 -0.115 0.000 0.726 3 G N 1.688 110.215 108.800 -0.456 0.000 2.358 3 G HA2 0.596 4.558 3.960 0.002 0.000 0.273 3 G HA3 0.596 4.558 3.960 0.002 0.000 0.273 3 G C -0.341 174.008 174.900 -0.918 0.000 1.215 3 G CA -0.190 44.307 45.100 -1.004 0.000 0.910 3 G HN 0.487 nan 8.290 nan 0.000 0.467 4 I N 4.545 124.875 120.570 -0.400 0.000 2.533 4 I HA 0.312 4.483 4.170 0.002 0.000 0.290 4 I C -2.109 174.022 176.117 0.024 0.000 1.056 4 I CA -2.429 58.764 61.300 -0.177 0.000 1.057 4 I CB 3.390 41.335 38.000 -0.093 0.000 1.240 4 I HN 0.340 nan 8.210 nan 0.000 0.423 5 P HA 0.210 nan 4.420 nan 0.000 0.272 5 P C -2.711 174.634 177.300 0.075 0.000 1.240 5 P CA -1.458 61.712 63.100 0.117 0.000 0.791 5 P CB -0.370 31.383 31.700 0.089 0.000 0.978 6 P HA 0.221 nan 4.420 nan 0.000 0.272 6 P C -0.292 177.031 177.300 0.038 0.000 1.223 6 P CA 0.248 63.376 63.100 0.048 0.000 0.784 6 P CB 0.459 32.149 31.700 -0.017 0.000 0.923 7 K N 3.157 123.598 120.400 0.068 0.000 2.507 7 K HA 0.385 4.706 4.320 0.002 0.000 0.251 7 K C -0.988 175.667 176.600 0.091 0.000 0.943 7 K CA -0.656 55.664 56.287 0.056 0.000 0.794 7 K CB 1.262 33.792 32.500 0.050 0.000 1.188 7 K HN 0.397 nan 8.250 nan 0.000 0.428 8 I N 4.739 125.338 120.570 0.049 0.000 2.396 8 I HA 0.007 4.178 4.170 0.002 0.000 0.289 8 I C 1.634 177.790 176.117 0.065 0.000 1.056 8 I CA -0.167 61.172 61.300 0.064 0.000 1.365 8 I CB 1.131 39.128 38.000 -0.006 0.000 1.407 8 I HN 0.619 nan 8.210 nan 0.000 0.509 9 E N 5.356 125.608 120.200 0.086 0.000 2.028 9 E HA 0.022 4.373 4.350 0.002 0.000 0.191 9 E C 0.380 177.008 176.600 0.045 0.000 0.988 9 E CA 0.761 57.196 56.400 0.058 0.000 0.799 9 E CB 0.166 29.896 29.700 0.050 0.000 0.755 9 E HN 0.725 nan 8.360 nan 0.000 0.447 10 A N 0.233 123.085 122.820 0.053 0.000 2.580 10 A HA 0.490 4.812 4.320 0.002 0.000 0.301 10 A C -1.910 175.713 177.584 0.064 0.000 1.054 10 A CA -0.686 51.380 52.037 0.048 0.000 0.751 10 A CB 0.936 19.960 19.000 0.041 0.000 1.275 10 A HN 0.064 nan 8.150 nan 0.000 0.403 11 L N 2.894 124.156 121.223 0.065 0.000 2.431 11 L HA 0.830 5.171 4.340 0.002 0.000 0.266 11 L C -2.546 174.373 176.870 0.081 0.000 0.978 11 L CA -1.356 53.537 54.840 0.088 0.000 0.822 11 L CB 1.807 43.922 42.059 0.093 0.000 1.310 11 L HN 0.546 nan 8.230 nan 0.000 0.409 12 P HA 0.278 nan 4.420 nan 0.000 0.267 12 P C 0.056 177.407 177.300 0.085 0.000 1.200 12 P CA -0.092 63.053 63.100 0.075 0.000 0.772 12 P CB 0.764 32.507 31.700 0.071 0.000 0.855 13 S N -0.298 115.449 115.700 0.078 0.000 2.414 13 S HA -0.005 4.467 4.470 0.002 0.000 0.227 13 S C -0.021 174.647 174.600 0.114 0.000 1.022 13 S CA 0.969 59.221 58.200 0.087 0.000 0.958 13 S CB -0.241 63.003 63.200 0.073 0.000 0.797 13 S HN 0.617 nan 8.310 nan 0.000 0.493 14 D N -0.273 120.201 120.400 0.124 0.000 2.934 14 D HA 0.558 5.199 4.640 0.002 0.000 0.230 14 D C -0.814 175.581 176.300 0.158 0.000 1.204 14 D CA -0.479 53.637 54.000 0.193 0.000 0.873 14 D CB 2.007 42.945 40.800 0.229 0.000 1.645 14 D HN 0.225 nan 8.370 nan 0.000 0.502 15 I N -2.086 118.596 120.570 0.187 0.000 2.969 15 I HA 0.836 5.007 4.170 0.002 0.000 0.307 15 I C -1.106 175.107 176.117 0.160 0.000 1.149 15 I CA -0.613 60.757 61.300 0.117 0.000 1.008 15 I CB 2.366 40.390 38.000 0.039 0.000 1.232 15 I HN 0.200 nan 8.210 nan 0.000 0.435 16 S N 3.415 119.168 115.700 0.087 0.000 2.599 16 S HA 0.873 5.345 4.470 0.002 0.000 0.287 16 S C -1.067 173.548 174.600 0.025 0.000 1.105 16 S CA -0.521 57.729 58.200 0.083 0.000 0.899 16 S CB 2.269 65.504 63.200 0.058 0.000 1.100 16 S HN 0.661 nan 8.310 nan 0.000 0.482 17 I N 1.272 121.853 120.570 0.020 0.000 2.842 17 I HA 0.377 4.548 4.170 0.002 0.000 0.297 17 I C -1.855 174.261 176.117 -0.002 0.000 1.380 17 I CA -0.484 60.810 61.300 -0.009 0.000 1.018 17 I CB 2.065 40.041 38.000 -0.040 0.000 1.311 17 I HN 0.482 nan 8.210 nan 0.000 0.439 18 D N 5.274 125.668 120.400 -0.010 0.000 2.345 18 D HA 0.122 4.764 4.640 0.002 0.000 0.247 18 D C -0.235 176.058 176.300 -0.012 0.000 1.108 18 D CA -0.027 53.969 54.000 -0.006 0.000 0.894 18 D CB 1.041 41.836 40.800 -0.009 0.000 1.203 18 D HN 0.547 nan 8.370 nan 0.000 0.430 19 E N 0.257 120.455 120.200 -0.004 0.000 2.502 19 E HA 0.135 4.487 4.350 0.002 0.000 0.261 19 E C 0.939 177.531 176.600 -0.013 0.000 0.974 19 E CA 0.542 56.938 56.400 -0.006 0.000 0.936 19 E CB 0.198 29.900 29.700 0.004 0.000 0.926 19 E HN 0.674 nan 8.360 nan 0.000 0.459 20 G N 3.670 112.457 108.800 -0.021 0.000 2.217 20 G HA2 -0.209 3.752 3.960 0.002 0.000 0.246 20 G HA3 -0.209 3.752 3.960 0.002 0.000 0.246 20 G C 0.168 175.048 174.900 -0.032 0.000 0.990 20 G CA 0.333 45.419 45.100 -0.023 0.000 0.627 20 G HN 0.478 nan 8.290 nan 0.000 0.522 21 K N -0.152 120.225 120.400 -0.038 0.000 2.419 21 K HA 0.753 5.075 4.320 0.002 0.000 0.246 21 K C 0.257 176.818 176.600 -0.065 0.000 1.037 21 K CA -0.675 55.586 56.287 -0.044 0.000 0.982 21 K CB 1.192 33.670 32.500 -0.036 0.000 1.283 21 K HN 0.175 nan 8.250 nan 0.000 0.500 22 V N 1.975 121.849 119.914 -0.066 0.000 2.398 22 V HA 0.260 4.382 4.120 0.002 0.000 0.286 22 V C -0.476 175.563 176.094 -0.093 0.000 1.026 22 V CA -0.920 61.328 62.300 -0.086 0.000 0.868 22 V CB 1.258 33.038 31.823 -0.072 0.000 0.982 22 V HN 0.439 nan 8.190 nan 0.000 0.443 23 L N 5.156 126.302 121.223 -0.128 0.000 2.322 23 L HA 0.754 5.096 4.340 0.002 0.000 0.281 23 L C 0.003 176.783 176.870 -0.149 0.000 1.014 23 L CA 0.572 55.332 54.840 -0.134 0.000 0.815 23 L CB 1.999 43.960 42.059 -0.165 0.000 1.247 23 L HN 0.703 nan 8.230 nan 0.000 0.421 24 T N 4.627 119.111 114.554 -0.116 0.000 2.809 24 T HA 0.575 4.926 4.350 0.002 0.000 0.284 24 T C -1.259 173.382 174.700 -0.098 0.000 0.992 24 T CA -0.380 61.653 62.100 -0.111 0.000 0.957 24 T CB 1.533 70.359 68.868 -0.071 0.000 0.942 24 T HN 0.477 nan 8.240 nan 0.000 0.439 25 V N 2.771 122.608 119.914 -0.127 0.000 2.588 25 V HA 0.915 5.036 4.120 0.002 0.000 0.304 25 V C -0.876 175.220 176.094 0.004 0.000 1.042 25 V CA -0.467 61.797 62.300 -0.060 0.000 0.877 25 V CB 1.257 33.036 31.823 -0.073 0.000 0.996 25 V HN 1.116 nan 8.190 nan 0.000 0.425 26 A N 5.039 127.910 122.820 0.085 0.000 2.435 26 A HA 0.953 5.274 4.320 0.002 0.000 0.296 26 A C -0.926 176.777 177.584 0.199 0.000 1.147 26 A CA -0.392 51.734 52.037 0.149 0.000 0.775 26 A CB 1.951 21.005 19.000 0.089 0.000 1.340 26 A HN 1.596 nan 8.150 nan 0.000 0.427 27 C N 0.412 119.851 119.300 0.233 0.000 2.989 27 C HA 0.681 5.143 4.460 0.002 0.000 0.397 27 C C 0.143 175.254 174.990 0.201 0.000 1.022 27 C CA 0.188 59.336 59.018 0.217 0.000 1.232 27 C CB 0.164 28.063 27.740 0.265 0.000 1.638 27 C HN 1.601 nan 8.230 nan 0.000 0.534 28 A N 4.159 127.047 122.820 0.113 0.000 2.304 28 A HA 0.954 5.276 4.320 0.002 0.000 0.271 28 A C -0.663 176.992 177.584 0.119 0.000 1.091 28 A CA -0.120 51.926 52.037 0.015 0.000 0.812 28 A CB 0.381 19.364 19.000 -0.029 0.000 1.056 28 A HN 1.667 nan 8.150 nan 0.000 0.489 29 F N -1.272 118.687 119.950 0.016 0.000 2.686 29 F HA 0.797 5.325 4.527 0.002 0.000 0.311 29 F C -0.236 175.568 175.800 0.006 0.000 1.128 29 F CA -0.329 57.673 58.000 0.003 0.000 0.946 29 F CB 1.245 40.238 39.000 -0.011 0.000 1.336 29 F HN 0.728 nan 8.300 nan 0.000 0.457 30 T N -1.503 113.207 114.554 0.260 0.000 2.887 30 T HA 0.965 5.316 4.350 0.002 0.000 0.292 30 T C -0.475 174.359 174.700 0.223 0.000 1.087 30 T CA -0.604 61.592 62.100 0.159 0.000 1.009 30 T CB 1.461 70.369 68.868 0.067 0.000 1.203 30 T HN 2.156 nan 8.240 nan 0.000 0.518 31 G N -0.019 108.876 108.800 0.158 0.000 2.368 31 G HA2 0.435 4.396 3.960 0.002 0.000 0.301 31 G HA3 0.435 4.396 3.960 0.002 0.000 0.301 31 G C -2.107 172.866 174.900 0.121 0.000 1.640 31 G CA -0.806 44.375 45.100 0.134 0.000 0.941 31 G HN 0.796 nan 8.290 nan 0.000 0.695 32 E N 1.299 121.566 120.200 0.112 0.000 2.265 32 E HA 0.639 4.990 4.350 0.002 0.000 0.262 32 E C -2.497 174.237 176.600 0.224 0.000 0.889 32 E CA -1.657 54.812 56.400 0.116 0.000 0.789 32 E CB 2.879 32.608 29.700 0.048 0.000 1.221 32 E HN 0.322 nan 8.360 nan 0.000 0.414 33 P HA 0.098 nan 4.420 nan 0.000 0.273 33 P C -0.574 176.800 177.300 0.124 0.000 1.250 33 P CA -0.382 62.801 63.100 0.138 0.000 0.793 33 P CB 0.443 32.207 31.700 0.108 0.000 1.011 34 T N 3.382 118.005 114.554 0.115 0.000 2.866 34 T HA 0.098 4.450 4.350 0.002 0.000 0.293 34 T C -1.875 172.889 174.700 0.107 0.000 1.005 34 T CA -0.299 61.891 62.100 0.150 0.000 1.162 34 T CB -0.784 68.176 68.868 0.153 0.000 0.968 34 T HN 0.388 nan 8.240 nan 0.000 0.530 35 P HA 0.186 nan 4.420 nan 0.000 0.276 35 P C -0.271 176.969 177.300 -0.100 0.000 1.244 35 P CA -0.609 62.462 63.100 -0.047 0.000 0.801 35 P CB 0.724 32.333 31.700 -0.152 0.000 1.006 36 E N 0.738 120.875 120.200 -0.105 0.000 2.316 36 E HA 0.255 4.606 4.350 0.002 0.000 0.275 36 E C -0.959 175.527 176.600 -0.190 0.000 1.029 36 E CA -0.585 55.751 56.400 -0.106 0.000 0.871 36 E CB 0.589 30.245 29.700 -0.073 0.000 1.022 36 E HN 0.113 nan 8.360 nan 0.000 0.418 37 V N 4.338 124.142 119.914 -0.183 0.000 2.427 37 V HA 0.316 4.437 4.120 0.002 0.000 0.286 37 V C -0.194 175.805 176.094 -0.158 0.000 1.034 37 V CA -0.484 61.666 62.300 -0.250 0.000 0.893 37 V CB 1.791 33.492 31.823 -0.202 0.000 0.982 37 V HN 0.744 nan 8.190 nan 0.000 0.452 38 T N 3.977 118.398 114.554 -0.222 0.000 2.881 38 T HA 0.434 4.785 4.350 0.002 0.000 0.291 38 T C -1.007 173.578 174.700 -0.191 0.000 0.990 38 T CA -0.345 61.670 62.100 -0.142 0.000 0.976 38 T CB 0.853 69.646 68.868 -0.125 0.000 0.970 38 T HN 0.574 nan 8.240 nan 0.000 0.438 39 W N 2.573 123.839 121.300 -0.056 0.000 2.496 39 W HA 0.605 5.266 4.660 0.002 0.000 0.327 39 W C 0.553 177.040 176.519 -0.053 0.000 1.086 39 W CA -0.295 57.046 57.345 -0.006 0.000 1.222 39 W CB 1.416 30.912 29.460 0.060 0.000 1.304 39 W HN 0.720 nan 8.180 nan 0.000 0.547 40 S N 1.727 117.558 115.700 0.219 0.000 2.579 40 S HA 0.761 5.232 4.470 0.002 0.000 0.272 40 S C -1.399 173.142 174.600 -0.099 0.000 1.141 40 S CA -0.957 57.256 58.200 0.022 0.000 0.843 40 S CB 1.823 64.998 63.200 -0.042 0.000 1.122 40 S HN 0.658 nan 8.310 nan 0.000 0.468 41 C N 0.783 119.921 119.300 -0.271 0.000 2.880 41 C HA 0.804 5.265 4.460 0.002 0.000 0.320 41 C C 1.257 176.083 174.990 -0.273 0.000 1.176 41 C CA 0.967 59.707 59.018 -0.462 0.000 1.390 41 C CB 0.431 27.550 27.740 -1.034 0.000 1.846 41 C HN 2.464 nan 8.230 nan 0.000 0.478 42 G N 2.945 111.622 108.800 -0.206 0.000 2.203 42 G HA2 0.135 4.097 3.960 0.002 0.000 0.263 42 G HA3 0.135 4.097 3.960 0.002 0.000 0.263 42 G C 1.362 176.203 174.900 -0.099 0.000 1.012 42 G CA 1.411 46.433 45.100 -0.130 0.000 0.749 42 G HN 2.858 nan 8.290 nan 0.000 0.512 43 G N -1.757 106.985 108.800 -0.097 0.000 2.148 43 G HA2 -0.274 3.688 3.960 0.002 0.000 0.254 43 G HA3 -0.274 3.688 3.960 0.002 0.000 0.254 43 G C 0.288 175.147 174.900 -0.068 0.000 0.981 43 G CA 1.028 46.085 45.100 -0.071 0.000 0.670 43 G HN 1.102 nan 8.290 nan 0.000 0.528 44 R N 0.073 120.520 120.500 -0.088 0.000 2.494 44 R HA 0.458 4.799 4.340 0.002 0.000 0.305 44 R C 0.385 176.630 176.300 -0.091 0.000 0.959 44 R CA -0.836 55.220 56.100 -0.074 0.000 0.864 44 R CB 1.569 31.824 30.300 -0.075 0.000 1.159 44 R HN 0.250 nan 8.270 nan 0.000 0.446 45 K N 3.479 123.831 120.400 -0.081 0.000 2.489 45 K HA 0.026 4.347 4.320 0.002 0.000 0.278 45 K C -0.175 176.296 176.600 -0.216 0.000 1.000 45 K CA -0.030 56.165 56.287 -0.153 0.000 1.012 45 K CB 0.520 32.887 32.500 -0.222 0.000 0.903 45 K HN 0.401 nan 8.250 nan 0.000 0.485 46 I N 5.642 126.098 120.570 -0.190 0.000 2.371 46 I HA 0.116 4.287 4.170 0.002 0.000 0.290 46 I C 0.513 176.478 176.117 -0.253 0.000 1.028 46 I CA -0.190 61.001 61.300 -0.181 0.000 1.345 46 I CB 0.642 38.615 38.000 -0.045 0.000 1.407 46 I HN 0.640 nan 8.210 nan 0.000 0.501 47 H N 3.493 122.535 119.070 -0.047 0.000 2.533 47 H HA 0.250 4.807 4.556 0.002 0.000 0.343 47 H C -0.050 175.277 175.328 -0.003 0.000 1.160 47 H CA -0.522 55.521 56.048 -0.008 0.000 1.218 47 H CB 1.989 31.738 29.762 -0.021 0.000 1.566 47 H HN 0.448 nan 8.280 nan 0.000 0.522 48 S N 0.920 116.703 115.700 0.139 0.000 2.549 48 S HA -0.064 4.407 4.470 0.002 0.000 0.283 48 S C 0.783 175.404 174.600 0.037 0.000 1.320 48 S CA 0.196 58.446 58.200 0.084 0.000 1.058 48 S CB 0.163 63.436 63.200 0.122 0.000 0.882 48 S HN 0.760 nan 8.310 nan 0.000 0.498 49 Q N 0.688 120.421 119.800 -0.111 0.000 2.494 49 Q HA -0.235 4.107 4.340 0.002 0.000 0.266 49 Q C -0.270 175.713 176.000 -0.027 0.000 1.053 49 Q CA 1.033 56.753 55.803 -0.139 0.000 1.029 49 Q CB -1.144 27.594 28.738 -0.000 0.000 1.423 49 Q HN 0.822 nan 8.270 nan 0.000 0.516 50 E N 0.392 120.601 120.200 0.014 0.000 2.415 50 E HA -0.083 4.268 4.350 0.002 0.000 0.263 50 E C 0.192 176.856 176.600 0.107 0.000 0.995 50 E CA 0.862 57.276 56.400 0.023 0.000 0.915 50 E CB 0.320 29.965 29.700 -0.092 0.000 0.951 50 E HN 0.307 nan 8.360 nan 0.000 0.449 51 Q N 2.293 122.134 119.800 0.068 0.000 2.393 51 Q HA -0.314 4.027 4.340 0.002 0.000 0.235 51 Q C 0.831 176.884 176.000 0.089 0.000 0.823 51 Q CA 0.557 56.420 55.803 0.100 0.000 1.284 51 Q CB -1.892 26.955 28.738 0.182 0.000 1.669 51 Q HN 1.108 nan 8.270 nan 0.000 0.597 52 G N -0.307 108.526 108.800 0.055 0.000 2.155 52 G HA2 -0.374 3.587 3.960 0.002 0.000 0.257 52 G HA3 -0.374 3.587 3.960 0.002 0.000 0.257 52 G C 0.616 175.535 174.900 0.032 0.000 0.983 52 G CA 0.901 46.026 45.100 0.041 0.000 0.676 52 G HN 0.466 nan 8.290 nan 0.000 0.528 53 R N -1.810 118.697 120.500 0.012 0.000 2.576 53 R HA 0.300 4.641 4.340 0.002 0.000 0.237 53 R C 0.150 176.310 176.300 -0.233 0.000 0.917 53 R CA -0.229 55.837 56.100 -0.056 0.000 1.002 53 R CB 0.567 30.820 30.300 -0.077 0.000 1.428 53 R HN 0.302 nan 8.270 nan 0.000 0.603 54 F N 1.750 121.521 119.950 -0.298 0.000 2.394 54 F HA 0.348 4.875 4.527 -0.000 0.000 0.340 54 F C 0.645 176.119 175.800 -0.543 0.000 1.105 54 F CA -0.325 57.513 58.000 -0.270 0.000 1.124 54 F CB 0.972 39.891 39.000 -0.135 0.000 1.145 54 F HN -0.132 nan 8.300 nan 0.000 0.505 55 H N 4.266 123.385 119.070 0.082 0.000 2.717 55 H HA 0.548 5.106 4.556 0.003 0.000 0.366 55 H C -0.877 174.456 175.328 0.008 0.000 1.132 55 H CA -0.689 55.387 56.048 0.046 0.000 1.180 55 H CB 2.580 32.345 29.762 0.005 0.000 1.678 55 H HN 0.457 nan 8.280 nan 0.000 0.537 56 I N 1.943 122.600 120.570 0.145 0.000 2.466 56 I HA 0.137 4.308 4.170 0.002 0.000 0.289 56 I C -0.147 176.052 176.117 0.137 0.000 1.026 56 I CA -0.541 60.823 61.300 0.107 0.000 1.078 56 I CB 2.301 40.381 38.000 0.134 0.000 1.249 56 I HN 0.317 nan 8.210 nan 0.000 0.429 57 E N 5.658 125.937 120.200 0.132 0.000 2.145 57 E HA 0.371 4.723 4.350 0.002 0.000 0.262 57 E C -1.327 175.374 176.600 0.168 0.000 0.883 57 E CA -0.613 55.863 56.400 0.125 0.000 0.748 57 E CB 1.582 31.333 29.700 0.085 0.000 1.140 57 E HN 0.445 nan 8.360 nan 0.000 0.417 58 N N 1.576 120.380 118.700 0.173 0.000 2.405 58 N HA 0.370 5.111 4.740 0.002 0.000 0.299 58 N C 0.174 175.785 175.510 0.167 0.000 1.075 58 N CA -0.306 52.874 53.050 0.217 0.000 0.884 58 N CB 1.895 40.517 38.487 0.226 0.000 1.194 58 N HN 0.433 nan 8.380 nan 0.000 0.491 59 T N -3.035 111.621 114.554 0.170 0.000 2.678 59 T HA 0.277 4.629 4.350 0.002 0.000 0.260 59 T C 0.548 175.322 174.700 0.123 0.000 0.932 59 T CA -0.531 61.628 62.100 0.098 0.000 1.043 59 T CB 0.633 69.516 68.868 0.025 0.000 1.413 59 T HN 0.392 nan 8.240 nan 0.000 0.568 60 D N -0.153 120.266 120.400 0.033 0.000 2.363 60 D HA 0.028 4.669 4.640 0.002 0.000 0.220 60 D C 0.548 176.727 176.300 -0.201 0.000 0.994 60 D CA 0.774 54.797 54.000 0.038 0.000 0.890 60 D CB -0.280 40.536 40.800 0.027 0.000 0.906 60 D HN 0.760 nan 8.370 nan 0.000 0.530 61 D N -1.226 118.874 120.400 -0.500 0.000 2.567 61 D HA 0.209 4.851 4.640 0.002 0.000 0.268 61 D C -0.258 175.433 176.300 -1.014 0.000 1.448 61 D CA -0.554 52.872 54.000 -0.958 0.000 0.811 61 D CB -0.417 40.130 40.800 -0.421 0.000 1.192 61 D HN 0.127 nan 8.370 nan 0.000 0.488 62 L N 0.045 120.857 121.223 -0.685 0.000 2.472 62 L HA 0.710 5.052 4.340 0.002 0.000 0.260 62 L C -1.516 175.504 176.870 0.250 0.000 0.963 62 L CA -0.095 54.643 54.840 -0.170 0.000 0.829 62 L CB 2.553 44.574 42.059 -0.064 0.000 1.348 62 L HN -0.001 nan 8.230 nan 0.000 0.408 63 T N 1.909 116.708 114.554 0.408 0.000 2.861 63 T HA 0.792 5.143 4.350 0.002 0.000 0.287 63 T C -1.138 173.790 174.700 0.380 0.000 1.003 63 T CA -0.160 62.214 62.100 0.457 0.000 0.977 63 T CB 1.094 70.302 68.868 0.566 0.000 0.996 63 T HN 0.674 nan 8.240 nan 0.000 0.448 64 T N 5.003 119.719 114.554 0.269 0.000 2.840 64 T HA 0.547 4.898 4.350 0.002 0.000 0.287 64 T C -1.108 173.584 174.700 -0.013 0.000 0.991 64 T CA -0.540 61.634 62.100 0.124 0.000 0.964 64 T CB 1.143 70.053 68.868 0.069 0.000 0.954 64 T HN 0.545 nan 8.240 nan 0.000 0.438 65 L N 5.158 126.241 121.223 -0.233 0.000 2.296 65 L HA 0.709 5.051 4.340 0.002 0.000 0.286 65 L C -1.254 175.448 176.870 -0.280 0.000 1.023 65 L CA -0.435 54.124 54.840 -0.468 0.000 0.812 65 L CB 0.456 41.830 42.059 -1.143 0.000 1.223 65 L HN 0.629 nan 8.230 nan 0.000 0.421 66 I N 6.339 126.809 120.570 -0.166 0.000 2.436 66 I HA 0.426 4.598 4.170 0.002 0.000 0.289 66 I C -0.735 175.272 176.117 -0.184 0.000 1.010 66 I CA -0.468 60.755 61.300 -0.129 0.000 1.098 66 I CB 1.822 39.802 38.000 -0.034 0.000 1.266 66 I HN 0.489 nan 8.210 nan 0.000 0.434 67 I N 6.338 126.730 120.570 -0.295 0.000 2.382 67 I HA 0.414 4.585 4.170 0.002 0.000 0.286 67 I C -0.224 175.710 176.117 -0.304 0.000 1.002 67 I CA -0.408 60.590 61.300 -0.503 0.000 1.135 67 I CB 1.450 39.038 38.000 -0.687 0.000 1.288 67 I HN 0.444 nan 8.210 nan 0.000 0.448 68 M N 4.003 123.467 119.600 -0.227 0.000 2.342 68 M HA 0.201 4.682 4.480 0.002 0.000 0.332 68 M C 0.293 176.514 176.300 -0.131 0.000 1.166 68 M CA -0.130 55.099 55.300 -0.118 0.000 1.086 68 M CB 0.547 33.135 32.600 -0.020 0.000 1.541 68 M HN 0.560 nan 8.290 nan 0.000 0.462 69 D N 1.513 121.862 120.400 -0.084 0.000 2.740 69 D HA -0.133 4.509 4.640 0.002 0.000 0.231 69 D C -1.089 175.165 176.300 -0.077 0.000 1.194 69 D CA 0.174 54.137 54.000 -0.062 0.000 0.673 69 D CB -0.588 40.191 40.800 -0.036 0.000 0.995 69 D HN 0.297 nan 8.370 nan 0.000 0.411 70 V N 1.619 121.475 119.914 -0.096 0.000 2.694 70 V HA -0.027 4.094 4.120 0.002 0.000 0.306 70 V C 1.255 177.327 176.094 -0.038 0.000 1.054 70 V CA 0.656 62.897 62.300 -0.099 0.000 1.161 70 V CB 0.913 32.676 31.823 -0.099 0.000 0.916 70 V HN 0.289 nan 8.190 nan 0.000 0.490 71 Q N 2.909 122.705 119.800 -0.007 0.000 2.297 71 Q HA 0.476 4.817 4.340 0.002 0.000 0.268 71 Q C 1.324 177.350 176.000 0.043 0.000 1.045 71 Q CA -0.285 55.533 55.803 0.025 0.000 0.861 71 Q CB 1.320 30.085 28.738 0.046 0.000 1.344 71 Q HN 0.680 nan 8.270 nan 0.000 0.452 72 K N 1.257 121.682 120.400 0.041 0.000 2.089 72 K HA -0.272 4.050 4.320 0.002 0.000 0.210 72 K C 1.707 178.346 176.600 0.064 0.000 1.048 72 K CA 2.483 58.798 56.287 0.048 0.000 0.926 72 K CB -1.075 31.448 32.500 0.039 0.000 0.714 72 K HN 0.759 nan 8.250 nan 0.000 0.448 73 Q N 0.739 120.580 119.800 0.069 0.000 2.500 73 Q HA -0.027 4.314 4.340 0.002 0.000 0.213 73 Q C 0.990 177.062 176.000 0.120 0.000 0.974 73 Q CA 1.482 57.331 55.803 0.076 0.000 0.918 73 Q CB 0.056 28.831 28.738 0.062 0.000 0.980 73 Q HN 0.627 nan 8.270 nan 0.000 0.505 74 D N 0.943 121.439 120.400 0.160 0.000 2.317 74 D HA 0.038 4.679 4.640 0.002 0.000 0.211 74 D C 0.690 177.164 176.300 0.291 0.000 0.966 74 D CA 1.001 55.170 54.000 0.280 0.000 0.876 74 D CB -0.410 40.534 40.800 0.240 0.000 0.927 74 D HN 0.441 nan 8.370 nan 0.000 0.519 75 G N -0.481 108.422 108.800 0.171 0.000 2.491 75 G HA2 0.431 4.392 3.960 0.002 0.000 0.238 75 G HA3 0.431 4.392 3.960 0.002 0.000 0.238 75 G C 0.483 175.476 174.900 0.155 0.000 1.277 75 G CA 0.461 45.648 45.100 0.144 0.000 0.851 75 G HN 0.376 nan 8.290 nan 0.000 0.573 76 G N -0.400 108.489 108.800 0.148 0.000 2.359 76 G HA2 0.259 4.220 3.960 0.002 0.000 0.293 76 G HA3 0.259 4.220 3.960 0.002 0.000 0.293 76 G C -0.888 174.092 174.900 0.134 0.000 1.300 76 G CA -1.139 44.005 45.100 0.074 0.000 0.888 76 G HN 0.760 nan 8.290 nan 0.000 0.541 77 L N 0.814 122.061 121.223 0.040 0.000 2.361 77 L HA 0.382 4.723 4.340 0.002 0.000 0.278 77 L C -0.463 176.448 176.870 0.069 0.000 1.113 77 L CA -0.198 54.691 54.840 0.082 0.000 0.849 77 L CB 0.256 42.330 42.059 0.025 0.000 1.155 77 L HN 0.489 nan 8.230 nan 0.000 0.452 78 Y N 1.560 121.911 120.300 0.084 0.000 2.360 78 Y HA 0.326 4.876 4.550 0.001 0.000 0.337 78 Y C 0.580 176.583 175.900 0.173 0.000 1.039 78 Y CA -0.536 57.666 58.100 0.170 0.000 1.109 78 Y CB 2.100 40.720 38.460 0.267 0.000 1.201 78 Y HN 0.431 nan 8.280 nan 0.000 0.458 79 T N 4.726 119.419 114.554 0.232 0.000 2.829 79 T HA 0.381 4.733 4.350 0.002 0.000 0.280 79 T C -1.334 173.311 174.700 -0.091 0.000 0.999 79 T CA -0.599 61.539 62.100 0.064 0.000 0.983 79 T CB 1.036 69.895 68.868 -0.014 0.000 0.968 79 T HN 0.338 nan 8.240 nan 0.000 0.446 80 L N 4.157 125.152 121.223 -0.380 0.000 2.272 80 L HA 0.715 5.056 4.340 0.002 0.000 0.289 80 L C -0.129 176.472 176.870 -0.448 0.000 1.032 80 L CA -0.118 54.239 54.840 -0.805 0.000 0.810 80 L CB 0.980 42.343 42.059 -1.160 0.000 1.205 80 L HN 0.689 nan 8.230 nan 0.000 0.422 81 S N 5.632 121.091 115.700 -0.402 0.000 2.521 81 S HA 0.819 5.290 4.470 0.002 0.000 0.295 81 S C -0.817 173.609 174.600 -0.290 0.000 1.098 81 S CA -0.850 57.188 58.200 -0.270 0.000 0.999 81 S CB 1.218 64.309 63.200 -0.183 0.000 1.034 81 S HN 0.603 nan 8.310 nan 0.000 0.483 82 L N 2.194 123.267 121.223 -0.250 0.000 2.346 82 L HA 0.902 5.243 4.340 0.002 0.000 0.274 82 L C 0.376 177.149 176.870 -0.163 0.000 1.007 82 L CA -0.803 53.879 54.840 -0.262 0.000 0.818 82 L CB 2.280 44.157 42.059 -0.303 0.000 1.284 82 L HN 0.978 nan 8.230 nan 0.000 0.424 83 G N 1.056 109.771 108.800 -0.141 0.000 2.667 83 G HA2 0.624 4.585 3.960 0.002 0.000 0.298 83 G HA3 0.624 4.585 3.960 0.002 0.000 0.298 83 G C -1.639 173.223 174.900 -0.063 0.000 1.377 83 G CA -0.369 44.679 45.100 -0.087 0.000 0.964 83 G HN 0.651 nan 8.290 nan 0.000 0.493 84 N N -1.305 117.375 118.700 -0.033 0.000 3.278 84 N HA 0.211 4.952 4.740 0.002 0.000 0.307 84 N C 0.850 176.312 175.510 -0.080 0.000 1.551 84 N CA -0.384 52.651 53.050 -0.026 0.000 0.794 84 N CB 0.733 39.246 38.487 0.044 0.000 1.770 84 N HN 0.570 nan 8.380 nan 0.000 0.612 85 E N -0.943 119.145 120.200 -0.187 0.000 2.409 85 E HA -0.064 4.287 4.350 0.002 0.000 0.198 85 E C -0.109 176.168 176.600 -0.538 0.000 1.024 85 E CA 0.999 57.156 56.400 -0.406 0.000 0.861 85 E CB -0.478 28.872 29.700 -0.584 0.000 0.788 85 E HN 0.479 nan 8.360 nan 0.000 0.521 86 F N 0.389 120.333 119.950 -0.010 0.000 2.704 86 F HA 0.450 4.978 4.527 0.002 0.000 0.304 86 F C 1.123 176.916 175.800 -0.012 0.000 1.094 86 F CA 0.376 58.372 58.000 -0.008 0.000 1.275 86 F CB 1.629 40.627 39.000 -0.003 0.000 1.073 86 F HN 0.208 nan 8.300 nan 0.000 0.586 87 G N -0.407 108.453 108.800 0.100 0.000 2.344 87 G HA2 0.402 4.363 3.960 0.002 0.000 0.282 87 G HA3 0.402 4.363 3.960 0.002 0.000 0.282 87 G C -1.426 173.481 174.900 0.012 0.000 1.281 87 G CA -0.259 44.871 45.100 0.051 0.000 0.877 87 G HN 0.275 nan 8.290 nan 0.000 0.494 88 S N -0.819 114.879 115.700 -0.004 0.000 2.607 88 S HA 0.826 5.297 4.470 0.002 0.000 0.273 88 S C -1.774 172.804 174.600 -0.037 0.000 1.148 88 S CA -0.391 57.788 58.200 -0.034 0.000 0.833 88 S CB 2.914 66.086 63.200 -0.046 0.000 1.130 88 S HN 1.040 nan 8.310 nan 0.000 0.470 89 D N -0.872 119.490 120.400 -0.064 0.000 2.583 89 D HA 0.781 5.422 4.640 0.002 0.000 0.248 89 D C -1.569 174.675 176.300 -0.094 0.000 1.209 89 D CA -0.100 53.863 54.000 -0.063 0.000 0.848 89 D CB 2.480 43.250 40.800 -0.049 0.000 1.431 89 D HN 0.631 nan 8.370 nan 0.000 0.436 90 S N -0.326 115.325 115.700 -0.082 0.000 2.535 90 S HA 0.883 5.354 4.470 0.002 0.000 0.272 90 S C -1.466 173.090 174.600 -0.075 0.000 1.149 90 S CA -0.622 57.517 58.200 -0.100 0.000 0.888 90 S CB 1.668 64.818 63.200 -0.083 0.000 1.110 90 S HN 0.699 nan 8.310 nan 0.000 0.463 91 A N 1.621 124.387 122.820 -0.090 0.000 2.572 91 A HA 0.925 5.246 4.320 0.002 0.000 0.295 91 A C -0.398 177.172 177.584 -0.024 0.000 1.072 91 A CA -0.791 51.220 52.037 -0.044 0.000 0.691 91 A CB 1.475 20.456 19.000 -0.032 0.000 1.291 91 A HN 0.902 nan 8.150 nan 0.000 0.404 92 T N -1.700 112.871 114.554 0.028 0.000 2.912 92 T HA 0.728 5.079 4.350 0.002 0.000 0.288 92 T C -0.875 173.897 174.700 0.120 0.000 1.030 92 T CA -0.736 61.411 62.100 0.078 0.000 1.020 92 T CB 1.471 70.378 68.868 0.065 0.000 1.056 92 T HN 1.856 nan 8.240 nan 0.000 0.480 93 V N 2.188 122.214 119.914 0.187 0.000 2.623 93 V HA 0.563 4.684 4.120 0.002 0.000 0.304 93 V C -1.188 175.001 176.094 0.157 0.000 1.054 93 V CA -0.942 61.459 62.300 0.168 0.000 0.882 93 V CB 1.822 33.759 31.823 0.190 0.000 1.002 93 V HN 1.039 nan 8.190 nan 0.000 0.424 94 N N 6.387 125.139 118.700 0.088 0.000 2.408 94 N HA 0.402 5.144 4.740 0.002 0.000 0.257 94 N C -0.668 174.745 175.510 -0.162 0.000 1.064 94 N CA -0.156 52.877 53.050 -0.028 0.000 0.952 94 N CB 0.638 39.097 38.487 -0.047 0.000 1.093 94 N HN 0.702 nan 8.380 nan 0.000 0.490 95 I N 4.506 124.996 120.570 -0.134 0.000 2.304 95 I HA 0.144 4.316 4.170 0.002 0.000 0.291 95 I C 0.121 176.111 176.117 -0.212 0.000 1.018 95 I CA -0.582 60.636 61.300 -0.136 0.000 1.260 95 I CB 0.520 38.422 38.000 -0.165 0.000 1.390 95 I HN 0.323 nan 8.210 nan 0.000 0.475 96 H N 6.876 125.968 119.070 0.036 0.000 2.459 96 H HA 0.425 4.982 4.556 0.002 0.000 0.332 96 H C -0.387 174.953 175.328 0.019 0.000 1.094 96 H CA -0.749 55.321 56.048 0.037 0.000 1.224 96 H CB 2.185 31.964 29.762 0.028 0.000 1.449 96 H HN 0.298 nan 8.280 nan 0.000 0.484 97 I N 3.262 123.906 120.570 0.124 0.000 2.331 97 I HA 0.224 4.395 4.170 0.002 0.000 0.292 97 I C 0.837 176.996 176.117 0.071 0.000 0.998 97 I CA -0.535 60.809 61.300 0.073 0.000 1.267 97 I CB 0.771 38.803 38.000 0.053 0.000 1.386 97 I HN 0.382 nan 8.210 nan 0.000 0.476 98 R N 3.667 124.196 120.500 0.048 0.000 2.347 98 R HA 0.512 4.854 4.340 0.002 0.000 0.304 98 R C 0.004 176.319 176.300 0.025 0.000 1.072 98 R CA -0.056 56.063 56.100 0.033 0.000 0.980 98 R CB 1.114 31.425 30.300 0.018 0.000 0.986 98 R HN 0.700 nan 8.270 nan 0.000 0.448 99 S N 0.000 115.715 115.700 0.025 0.000 2.498 99 S HA 0.000 4.471 4.470 0.002 0.000 0.327 99 S CA 0.000 58.217 58.200 0.028 0.000 1.107 99 S CB 0.000 63.209 63.200 0.016 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517