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 3byr_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDEGLPPEEV ERIRAFLQER IRGRALEVHD LKTRRAGPRS FLEFHLVVRG DATA SEQUENCE DTPVEEAHRL CDELERALAQ AFPGLQATIH VEPEGERKR 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 0.000 176.301 176.300 0.002 0.000 1.140 3 M CA 0.000 55.301 55.300 0.002 0.000 0.988 3 M CB 0.000 nan 32.600 nan 0.000 1.302 4 D N -0.073 120.328 120.400 0.002 0.000 4.317 4 D HA -0.261 4.379 4.640 0.000 0.000 0.206 4 D C 1.187 177.489 176.300 0.004 0.000 0.647 4 D CA 3.167 57.169 54.000 0.002 0.000 1.051 4 D CB -0.554 40.246 40.800 -0.001 0.000 0.501 4 D HN 1.137 nan 8.370 nan 0.000 0.419 5 E N 1.368 121.571 120.200 0.004 0.000 2.489 5 E HA 0.325 4.676 4.350 0.000 0.000 0.193 5 E C 1.141 177.751 176.600 0.017 0.000 1.057 5 E CA 0.438 56.843 56.400 0.008 0.000 0.866 5 E CB -0.120 29.581 29.700 0.000 0.000 0.916 5 E HN 0.353 nan 8.360 nan 0.000 0.500 6 G N 1.710 110.518 108.800 0.014 0.000 2.559 6 G HA2 0.176 4.136 3.960 0.000 0.000 0.235 6 G HA3 0.176 4.136 3.960 0.000 0.000 0.235 6 G C 0.099 175.010 174.900 0.018 0.000 1.266 6 G CA -0.511 44.598 45.100 0.016 0.000 0.847 6 G HN 0.118 nan 8.290 nan 0.000 0.583 7 L N 1.705 122.938 121.223 0.016 0.000 2.473 7 L HA 0.143 4.483 4.340 0.000 0.000 0.265 7 L C -1.620 175.253 176.870 0.004 0.000 1.243 7 L CA -1.389 53.457 54.840 0.010 0.000 0.822 7 L CB 0.097 42.154 42.059 -0.004 0.000 1.101 7 L HN 0.297 nan 8.230 nan 0.000 0.507 8 P HA 0.017 nan 4.420 nan 0.000 0.264 8 P C -2.059 175.241 177.300 -0.000 0.000 1.183 8 P CA -0.823 62.281 63.100 0.005 0.000 0.763 8 P CB 0.075 31.781 31.700 0.010 0.000 0.807 9 P HA -0.277 nan 4.420 nan 0.000 0.218 9 P C 1.429 178.729 177.300 -0.002 0.000 1.152 9 P CA 1.439 64.538 63.100 -0.003 0.000 0.857 9 P CB -0.106 31.594 31.700 0.000 0.000 0.787 10 E N 0.533 120.737 120.200 0.006 0.000 2.110 10 E HA -0.257 4.093 4.350 0.000 0.000 0.193 10 E C 1.942 178.552 176.600 0.017 0.000 0.988 10 E CA 1.561 57.969 56.400 0.013 0.000 0.804 10 E CB -0.469 29.241 29.700 0.018 0.000 0.745 10 E HN 0.318 nan 8.360 nan 0.000 0.458 11 E N 0.034 120.240 120.200 0.010 0.000 2.072 11 E HA -0.096 4.254 4.350 0.000 0.000 0.190 11 E C 2.282 178.846 176.600 -0.059 0.000 0.982 11 E CA 1.056 57.459 56.400 0.004 0.000 0.803 11 E CB 0.204 29.905 29.700 0.002 0.000 0.755 11 E HN 0.147 nan 8.360 nan 0.000 0.453 12 V N 1.854 121.733 119.914 -0.060 0.000 2.287 12 V HA -0.254 3.866 4.120 0.000 0.000 0.248 12 V C 2.246 178.295 176.094 -0.076 0.000 1.053 12 V CA 1.979 64.228 62.300 -0.084 0.000 1.027 12 V CB -0.516 31.278 31.823 -0.048 0.000 0.646 12 V HN 0.273 nan 8.190 nan 0.000 0.447 13 E N 0.066 120.247 120.200 -0.032 0.000 2.106 13 E HA -0.164 4.186 4.350 0.000 0.000 0.192 13 E C 2.363 178.972 176.600 0.015 0.000 0.984 13 E CA 0.956 57.350 56.400 -0.011 0.000 0.806 13 E CB -0.358 29.344 29.700 0.004 0.000 0.750 13 E HN 0.553 nan 8.360 nan 0.000 0.458 14 R N 0.288 120.813 120.500 0.042 0.000 2.091 14 R HA -0.064 4.276 4.340 0.000 0.000 0.238 14 R C 2.564 178.955 176.300 0.152 0.000 1.136 14 R CA 1.131 57.314 56.100 0.139 0.000 0.959 14 R CB -0.398 30.038 30.300 0.227 0.000 0.856 14 R HN 0.191 nan 8.270 nan 0.000 0.437 15 I N 0.104 120.588 120.570 -0.143 0.000 2.226 15 I HA -0.306 3.864 4.170 0.000 0.000 0.245 15 I C 2.794 178.846 176.117 -0.108 0.000 1.100 15 I CA 1.211 62.277 61.300 -0.389 0.000 1.374 15 I CB -0.282 37.342 38.000 -0.626 0.000 1.057 15 I HN 0.178 nan 8.210 nan 0.000 0.413 16 R N 1.045 121.491 120.500 -0.090 0.000 2.073 16 R HA -0.183 4.157 4.340 0.000 0.000 0.234 16 R C 2.418 178.712 176.300 -0.010 0.000 1.134 16 R CA 1.694 57.748 56.100 -0.076 0.000 0.952 16 R CB -0.292 29.974 30.300 -0.057 0.000 0.850 16 R HN 0.356 nan 8.270 nan 0.000 0.433 17 A N 0.393 123.241 122.820 0.046 0.000 1.908 17 A HA -0.213 4.107 4.320 0.000 0.000 0.218 17 A C 1.993 179.637 177.584 0.101 0.000 1.181 17 A CA 1.384 53.461 52.037 0.066 0.000 0.627 17 A CB -0.793 18.258 19.000 0.084 0.000 0.818 17 A HN 0.528 nan 8.150 nan 0.000 0.445 18 F N 0.460 120.437 119.950 0.044 0.000 2.102 18 F HA -0.153 4.374 4.527 0.001 0.000 0.298 18 F C 1.962 177.769 175.800 0.012 0.000 1.105 18 F CA 1.842 59.890 58.000 0.079 0.000 1.239 18 F CB -0.254 38.901 39.000 0.258 0.000 0.991 18 F HN 0.147 nan 8.300 nan 0.000 0.474 19 L N -0.092 121.172 121.223 0.068 0.000 2.017 19 L HA -0.267 4.073 4.340 0.000 0.000 0.208 19 L C 2.542 179.331 176.870 -0.135 0.000 1.073 19 L CA 1.635 56.415 54.840 -0.101 0.000 0.745 19 L CB -0.865 41.049 42.059 -0.243 0.000 0.894 19 L HN 0.233 nan 8.230 nan 0.000 0.432 20 Q N -0.578 119.165 119.800 -0.094 0.000 2.135 20 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 20 Q C 2.168 178.116 176.000 -0.087 0.000 0.981 20 Q CA 1.241 57.001 55.803 -0.071 0.000 0.856 20 Q CB -0.029 28.685 28.738 -0.040 0.000 0.902 20 Q HN 0.395 nan 8.270 nan 0.000 0.425 21 E N 0.227 120.351 120.200 -0.126 0.000 2.106 21 E HA -0.107 4.243 4.350 0.000 0.000 0.192 21 E C 1.960 178.454 176.600 -0.176 0.000 0.984 21 E CA 0.721 57.034 56.400 -0.144 0.000 0.806 21 E CB 0.097 29.695 29.700 -0.169 0.000 0.750 21 E HN 0.194 nan 8.360 nan 0.000 0.458 22 R N 0.658 121.003 120.500 -0.257 0.000 2.148 22 R HA -0.019 4.321 4.340 0.000 0.000 0.223 22 R C 2.356 178.588 176.300 -0.115 0.000 1.088 22 R CA 0.556 56.516 56.100 -0.234 0.000 0.985 22 R CB -0.380 29.721 30.300 -0.331 0.000 0.880 22 R HN 0.342 nan 8.270 nan 0.000 0.451 23 I N -1.380 119.139 120.570 -0.085 0.000 3.793 23 I HA 0.152 4.322 4.170 0.000 0.000 0.315 23 I C 0.870 176.967 176.117 -0.032 0.000 1.275 23 I CA -0.345 60.933 61.300 -0.037 0.000 1.214 23 I CB -0.051 37.943 38.000 -0.011 0.000 1.018 23 I HN -0.200 nan 8.210 nan 0.000 0.439 24 R N 2.686 123.159 120.500 -0.046 0.000 2.485 24 R HA 0.031 4.371 4.340 0.000 0.000 0.304 24 R C 1.219 177.505 176.300 -0.024 0.000 0.934 24 R CA 1.353 57.434 56.100 -0.033 0.000 1.102 24 R CB -0.154 30.123 30.300 -0.040 0.000 0.906 24 R HN 0.661 nan 8.270 nan 0.000 0.407 25 G N 4.002 112.794 108.800 -0.015 0.000 2.189 25 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 25 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 25 G C 0.740 175.635 174.900 -0.008 0.000 0.975 25 G CA 0.656 45.749 45.100 -0.010 0.000 0.644 25 G HN 0.731 nan 8.290 nan 0.000 0.537 26 R N -0.463 120.032 120.500 -0.008 0.000 2.394 26 R HA 0.627 4.967 4.340 0.000 0.000 0.220 26 R C 0.788 177.088 176.300 0.001 0.000 0.887 26 R CA 0.834 56.931 56.100 -0.004 0.000 1.034 26 R CB 0.937 31.232 30.300 -0.007 0.000 1.179 26 R HN 0.884 nan 8.270 nan 0.000 0.561 27 A N 0.029 122.851 122.820 0.004 0.000 2.610 27 A HA 0.419 4.739 4.320 0.000 0.000 0.291 27 A C 0.043 177.635 177.584 0.013 0.000 1.086 27 A CA -0.671 51.372 52.037 0.010 0.000 0.677 27 A CB 0.694 19.705 19.000 0.019 0.000 1.278 27 A HN 0.041 nan 8.150 nan 0.000 0.414 28 L N -0.163 121.071 121.223 0.019 0.000 2.162 28 L HA 0.196 4.537 4.340 0.000 0.000 0.205 28 L C 0.945 177.837 176.870 0.037 0.000 1.086 28 L CA 1.572 56.429 54.840 0.027 0.000 0.778 28 L CB -0.133 41.947 42.059 0.035 0.000 0.928 28 L HN 0.913 nan 8.230 nan 0.000 0.446 29 E N -1.090 119.136 120.200 0.043 0.000 2.417 29 E HA 0.455 4.805 4.350 0.000 0.000 0.280 29 E C -1.297 175.326 176.600 0.039 0.000 1.112 29 E CA -0.987 55.445 56.400 0.053 0.000 0.863 29 E CB 1.783 31.545 29.700 0.104 0.000 1.346 29 E HN -0.181 nan 8.360 nan 0.000 0.443 30 V N -1.028 118.909 119.914 0.038 0.000 2.555 30 V HA 0.798 4.918 4.120 0.000 0.000 0.302 30 V C -0.291 175.845 176.094 0.071 0.000 1.038 30 V CA -0.231 62.096 62.300 0.045 0.000 0.887 30 V CB 1.098 32.905 31.823 -0.028 0.000 0.991 30 V HN 0.926 nan 8.190 nan 0.000 0.434 31 H N 0.875 120.034 119.070 0.148 0.000 2.947 31 H HA 0.528 5.083 4.556 -0.000 0.000 0.290 31 H C -0.484 174.830 175.328 -0.024 0.000 1.430 31 H CA -0.164 55.914 56.048 0.050 0.000 1.189 31 H CB 1.498 31.280 29.762 0.034 0.000 1.875 31 H HN 0.672 nan 8.280 nan 0.000 0.568 32 D N 0.241 120.736 120.400 0.158 0.000 2.704 32 D HA -0.169 4.471 4.640 0.000 0.000 0.232 32 D C -0.965 175.335 176.300 -0.000 0.000 1.183 32 D CA 0.281 54.250 54.000 -0.053 0.000 0.647 32 D CB -1.136 39.442 40.800 -0.369 0.000 1.013 32 D HN 0.399 nan 8.370 nan 0.000 0.415 33 L N 1.179 122.433 121.223 0.051 0.000 2.418 33 L HA 0.240 4.580 4.340 0.000 0.000 0.274 33 L C 0.927 177.825 176.870 0.047 0.000 1.135 33 L CA 0.976 55.858 54.840 0.070 0.000 0.870 33 L CB 0.783 42.843 42.059 0.001 0.000 1.154 33 L HN 0.056 nan 8.230 nan 0.000 0.462 34 K N 2.044 122.490 120.400 0.076 0.000 2.507 34 K HA 0.615 4.935 4.320 0.000 0.000 0.252 34 K C -0.483 176.160 176.600 0.071 0.000 0.943 34 K CA -0.643 55.677 56.287 0.054 0.000 0.808 34 K CB 2.023 34.552 32.500 0.047 0.000 1.142 34 K HN 0.675 nan 8.250 nan 0.000 0.426 35 T N 0.182 114.767 114.554 0.051 0.000 2.926 35 T HA 0.780 5.130 4.350 0.000 0.000 0.289 35 T C -0.602 174.143 174.700 0.074 0.000 1.054 35 T CA -1.035 61.105 62.100 0.067 0.000 1.015 35 T CB 1.868 70.751 68.868 0.025 0.000 1.167 35 T HN 0.797 nan 8.240 nan 0.000 0.526 36 R N -0.330 120.244 120.500 0.123 0.000 2.728 36 R HA 0.632 4.972 4.340 0.000 0.000 0.274 36 R C -1.703 174.722 176.300 0.208 0.000 1.032 36 R CA -1.240 54.933 56.100 0.123 0.000 0.866 36 R CB 1.377 31.721 30.300 0.073 0.000 1.263 36 R HN 0.789 nan 8.270 nan 0.000 0.475 37 R N 0.938 121.534 120.500 0.160 0.000 2.599 37 R HA 0.750 5.090 4.340 0.000 0.000 0.295 37 R C -1.645 174.764 176.300 0.182 0.000 0.963 37 R CA -0.434 55.767 56.100 0.167 0.000 0.883 37 R CB 2.425 32.774 30.300 0.082 0.000 1.171 37 R HN 0.802 nan 8.270 nan 0.000 0.450 38 A N 3.425 126.392 122.820 0.244 0.000 2.605 38 A HA 0.599 4.919 4.320 0.000 0.000 0.293 38 A C 0.373 178.039 177.584 0.137 0.000 1.216 38 A CA 0.031 52.183 52.037 0.191 0.000 0.742 38 A CB 0.771 19.913 19.000 0.238 0.000 1.170 38 A HN 1.119 nan 8.150 nan 0.000 0.443 39 G N 3.495 112.342 108.800 0.079 0.000 2.561 39 G HA2 -0.256 3.704 3.960 0.000 0.000 0.289 39 G HA3 -0.256 3.704 3.960 0.000 0.000 0.289 39 G C -0.751 174.167 174.900 0.031 0.000 1.169 39 G CA 0.309 45.439 45.100 0.050 0.000 0.980 39 G HN 0.886 nan 8.290 nan 0.000 0.550 40 P HA 0.145 nan 4.420 nan 0.000 0.242 40 P C 0.474 177.750 177.300 -0.039 0.000 1.197 40 P CA 0.698 63.795 63.100 -0.006 0.000 0.765 40 P CB 0.131 31.827 31.700 -0.006 0.000 0.936 41 R N 0.379 120.851 120.500 -0.045 0.000 2.562 41 R HA 0.509 4.849 4.340 0.000 0.000 0.298 41 R C 0.104 176.291 176.300 -0.188 0.000 0.961 41 R CA -0.435 55.553 56.100 -0.185 0.000 0.881 41 R CB 1.780 31.919 30.300 -0.269 0.000 1.159 41 R HN 0.042 nan 8.270 nan 0.000 0.450 42 S N 1.735 117.258 115.700 -0.294 0.000 2.568 42 S HA 0.690 5.161 4.470 0.000 0.000 0.302 42 S C -0.727 173.618 174.600 -0.425 0.000 1.082 42 S CA -0.791 57.294 58.200 -0.191 0.000 1.009 42 S CB 1.159 64.323 63.200 -0.060 0.000 1.069 42 S HN 0.358 nan 8.310 nan 0.000 0.500 43 F N 0.830 120.784 119.950 0.007 0.000 2.532 43 F HA 0.730 5.257 4.527 -0.000 0.000 0.321 43 F C -0.540 175.272 175.800 0.019 0.000 1.089 43 F CA -0.998 57.012 58.000 0.017 0.000 0.926 43 F CB 1.972 40.983 39.000 0.018 0.000 1.168 43 F HN 0.582 nan 8.300 nan 0.000 0.459 44 L N 3.371 124.720 121.223 0.211 0.000 2.410 44 L HA 0.594 4.934 4.340 0.000 0.000 0.270 44 L C -1.003 176.006 176.870 0.233 0.000 0.983 44 L CA -0.404 54.549 54.840 0.187 0.000 0.822 44 L CB 1.831 43.977 42.059 0.146 0.000 1.285 44 L HN 0.758 nan 8.230 nan 0.000 0.409 45 E N 4.161 124.491 120.200 0.217 0.000 2.238 45 E HA 0.730 5.080 4.350 0.000 0.000 0.267 45 E C -1.373 175.408 176.600 0.302 0.000 0.887 45 E CA -0.704 55.810 56.400 0.191 0.000 0.769 45 E CB 2.057 31.828 29.700 0.118 0.000 1.187 45 E HN 0.482 nan 8.360 nan 0.000 0.416 46 F N -1.683 118.343 119.950 0.127 0.000 2.745 46 F HA 0.511 5.039 4.527 0.000 0.000 0.316 46 F C -1.165 174.803 175.800 0.280 0.000 1.155 46 F CA -1.228 56.848 58.000 0.127 0.000 0.937 46 F CB 1.323 40.350 39.000 0.044 0.000 1.361 46 F HN 0.419 nan 8.300 nan 0.000 0.472 47 H N 1.300 120.447 119.070 0.128 0.000 2.476 47 H HA 0.570 5.126 4.556 -0.000 0.000 0.328 47 H C -1.395 173.875 175.328 -0.097 0.000 1.073 47 H CA -1.020 54.977 56.048 -0.084 0.000 1.229 47 H CB 2.393 32.037 29.762 -0.197 0.000 1.432 47 H HN 0.550 nan 8.280 nan 0.000 0.477 48 L N 4.934 126.137 121.223 -0.033 0.000 2.276 48 L HA 0.239 4.579 4.340 0.000 0.000 0.286 48 L C -0.997 175.827 176.870 -0.076 0.000 1.024 48 L CA -0.592 54.255 54.840 0.012 0.000 0.826 48 L CB 0.922 42.995 42.059 0.024 0.000 1.211 48 L HN 0.367 nan 8.230 nan 0.000 0.422 49 V N 6.437 126.317 119.914 -0.057 0.000 2.385 49 V HA 0.528 4.648 4.120 0.000 0.000 0.269 49 V C 0.255 176.344 176.094 -0.007 0.000 1.043 49 V CA -0.184 62.098 62.300 -0.030 0.000 0.906 49 V CB 1.032 32.875 31.823 0.032 0.000 0.995 49 V HN 0.656 nan 8.190 nan 0.000 0.467 50 V N 2.925 122.828 119.914 -0.019 0.000 3.164 50 V HA 0.677 4.797 4.120 0.000 0.000 0.313 50 V C -0.037 176.054 176.094 -0.006 0.000 1.188 50 V CA -1.609 60.686 62.300 -0.009 0.000 1.058 50 V CB 1.860 33.674 31.823 -0.016 0.000 1.110 50 V HN 0.718 nan 8.190 nan 0.000 0.453 51 R N 0.911 121.409 120.500 -0.002 0.000 2.522 51 R HA 0.311 4.651 4.340 0.000 0.000 0.284 51 R C 1.578 177.874 176.300 -0.006 0.000 1.032 51 R CA 0.660 56.759 56.100 -0.001 0.000 1.049 51 R CB 0.621 30.921 30.300 0.001 0.000 0.956 51 R HN 1.067 nan 8.270 nan 0.000 0.422 52 G N 2.630 111.427 108.800 -0.004 0.000 2.475 52 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 52 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 52 G C 0.832 175.727 174.900 -0.008 0.000 1.125 52 G CA 1.034 46.129 45.100 -0.007 0.000 0.755 52 G HN 0.798 nan 8.290 nan 0.000 0.565 53 D N 0.141 120.539 120.400 -0.004 0.000 2.349 53 D HA -0.005 4.635 4.640 0.000 0.000 0.224 53 D C 0.557 176.855 176.300 -0.004 0.000 1.029 53 D CA 0.154 54.152 54.000 -0.004 0.000 0.879 53 D CB -0.876 39.923 40.800 -0.001 0.000 0.906 53 D HN 0.070 nan 8.370 nan 0.000 0.528 54 T N 3.390 117.940 114.554 -0.005 0.000 2.829 54 T HA 0.200 4.550 4.350 0.000 0.000 0.293 54 T C -2.256 172.441 174.700 -0.004 0.000 0.970 54 T CA -0.762 61.336 62.100 -0.004 0.000 1.168 54 T CB 0.911 69.775 68.868 -0.006 0.000 0.911 54 T HN 0.110 nan 8.240 nan 0.000 0.535 55 P HA 0.141 nan 4.420 nan 0.000 0.269 55 P C 1.104 178.406 177.300 0.004 0.000 1.209 55 P CA -0.423 62.677 63.100 -0.001 0.000 0.776 55 P CB 0.519 32.221 31.700 0.002 0.000 0.876 56 V N 1.978 121.891 119.914 -0.002 0.000 2.324 56 V HA -0.275 3.845 4.120 0.000 0.000 0.250 56 V C 2.274 178.387 176.094 0.032 0.000 1.060 56 V CA 2.165 64.467 62.300 0.003 0.000 1.042 56 V CB -0.961 30.851 31.823 -0.019 0.000 0.650 56 V HN 0.708 nan 8.190 nan 0.000 0.450 57 E N -0.476 119.735 120.200 0.019 0.000 2.118 57 E HA -0.292 4.058 4.350 0.000 0.000 0.195 57 E C 2.254 178.895 176.600 0.069 0.000 0.992 57 E CA 1.700 58.124 56.400 0.040 0.000 0.804 57 E CB -0.049 29.661 29.700 0.016 0.000 0.741 57 E HN 0.747 nan 8.360 nan 0.000 0.458 58 E N -0.331 119.894 120.200 0.043 0.000 2.028 58 E HA -0.150 4.200 4.350 0.000 0.000 0.190 58 E C 2.007 178.629 176.600 0.036 0.000 0.984 58 E CA 0.847 57.267 56.400 0.034 0.000 0.800 58 E CB -0.168 29.542 29.700 0.018 0.000 0.758 58 E HN 0.270 nan 8.360 nan 0.000 0.448 59 A N 1.334 124.174 122.820 0.034 0.000 1.948 59 A HA -0.259 4.061 4.320 0.000 0.000 0.220 59 A C 2.195 179.802 177.584 0.040 0.000 1.177 59 A CA 1.849 53.900 52.037 0.023 0.000 0.636 59 A CB -1.046 17.958 19.000 0.007 0.000 0.815 59 A HN 0.542 nan 8.150 nan 0.000 0.449 60 H N -0.513 118.545 119.070 -0.019 0.000 2.423 60 H HA -0.004 4.552 4.556 0.000 0.000 0.297 60 H C 2.316 177.643 175.328 -0.002 0.000 1.075 60 H CA 1.435 57.474 56.048 -0.015 0.000 1.342 60 H CB 0.017 29.771 29.762 -0.014 0.000 1.395 60 H HN 0.478 nan 8.280 nan 0.000 0.530 61 R N -0.051 120.458 120.500 0.015 0.000 2.091 61 R HA -0.148 4.192 4.340 0.000 0.000 0.238 61 R C 2.497 178.759 176.300 -0.064 0.000 1.136 61 R CA 1.414 57.498 56.100 -0.027 0.000 0.959 61 R CB -0.244 30.068 30.300 0.020 0.000 0.856 61 R HN 0.203 nan 8.270 nan 0.000 0.437 62 L N 0.308 121.505 121.223 -0.042 0.000 2.093 62 L HA -0.169 4.171 4.340 0.000 0.000 0.208 62 L C 1.944 178.787 176.870 -0.046 0.000 1.085 62 L CA 1.599 56.423 54.840 -0.028 0.000 0.755 62 L CB -0.467 41.589 42.059 -0.006 0.000 0.904 62 L HN 0.217 nan 8.230 nan 0.000 0.435 63 C N -0.129 119.104 119.300 -0.112 0.000 2.413 63 C HA -0.155 4.305 4.460 0.000 0.000 0.276 63 C C 2.385 177.283 174.990 -0.154 0.000 1.236 63 C CA 0.928 59.860 59.018 -0.144 0.000 1.735 63 C CB -1.050 26.555 27.740 -0.226 0.000 2.031 63 C HN 0.588 nan 8.230 nan 0.000 0.474 64 D N 0.468 120.716 120.400 -0.254 0.000 2.097 64 D HA -0.112 4.528 4.640 0.000 0.000 0.195 64 D C 2.107 178.381 176.300 -0.044 0.000 0.989 64 D CA 1.162 55.069 54.000 -0.155 0.000 0.827 64 D CB -0.539 40.164 40.800 -0.162 0.000 0.966 64 D HN 0.605 nan 8.370 nan 0.000 0.456 65 E N 0.238 120.420 120.200 -0.029 0.000 2.070 65 E HA -0.166 4.184 4.350 0.000 0.000 0.197 65 E C 2.394 179.029 176.600 0.059 0.000 1.004 65 E CA 0.662 57.070 56.400 0.015 0.000 0.805 65 E CB -0.165 29.540 29.700 0.009 0.000 0.744 65 E HN 0.271 nan 8.360 nan 0.000 0.451 66 L N 0.821 122.089 121.223 0.075 0.000 2.056 66 L HA -0.194 4.146 4.340 0.000 0.000 0.207 66 L C 2.365 179.346 176.870 0.185 0.000 1.078 66 L CA 1.217 56.152 54.840 0.158 0.000 0.749 66 L CB -0.361 41.826 42.059 0.214 0.000 0.901 66 L HN 0.118 nan 8.230 nan 0.000 0.433 67 E N -0.029 120.242 120.200 0.118 0.000 2.085 67 E HA -0.237 4.113 4.350 0.000 0.000 0.194 67 E C 2.357 179.013 176.600 0.094 0.000 0.994 67 E CA 1.220 57.681 56.400 0.103 0.000 0.801 67 E CB -0.049 29.678 29.700 0.045 0.000 0.743 67 E HN 0.394 nan 8.360 nan 0.000 0.453 68 R N 0.457 121.002 120.500 0.076 0.000 2.066 68 R HA -0.067 4.273 4.340 0.000 0.000 0.232 68 R C 2.396 178.757 176.300 0.101 0.000 1.131 68 R CA 1.179 57.320 56.100 0.068 0.000 0.955 68 R CB -0.348 29.981 30.300 0.048 0.000 0.851 68 R HN 0.115 nan 8.270 nan 0.000 0.432 69 A N 1.125 124.039 122.820 0.158 0.000 1.908 69 A HA -0.162 4.158 4.320 0.000 0.000 0.218 69 A C 2.167 179.911 177.584 0.266 0.000 1.181 69 A CA 1.327 53.525 52.037 0.268 0.000 0.627 69 A CB -0.616 18.596 19.000 0.355 0.000 0.818 69 A HN 0.192 nan 8.150 nan 0.000 0.445 70 L N -0.928 120.449 121.223 0.256 0.000 2.056 70 L HA -0.175 4.165 4.340 0.000 0.000 0.207 70 L C 3.103 180.028 176.870 0.092 0.000 1.078 70 L CA 1.057 55.992 54.840 0.158 0.000 0.749 70 L CB -0.507 41.658 42.059 0.177 0.000 0.901 70 L HN 0.433 nan 8.230 nan 0.000 0.433 71 A N -0.908 121.953 122.820 0.069 0.000 1.933 71 A HA -0.209 4.111 4.320 0.000 0.000 0.218 71 A C 2.252 179.835 177.584 -0.003 0.000 1.175 71 A CA 1.333 53.387 52.037 0.029 0.000 0.628 71 A CB -0.293 18.720 19.000 0.021 0.000 0.814 71 A HN 0.386 nan 8.150 nan 0.000 0.444 72 Q N -0.838 118.956 119.800 -0.009 0.000 2.096 72 Q HA 0.075 4.415 4.340 0.000 0.000 0.197 72 Q C 2.279 178.195 176.000 -0.140 0.000 0.964 72 Q CA 1.526 57.301 55.803 -0.046 0.000 0.838 72 Q CB -0.624 28.109 28.738 -0.008 0.000 0.906 72 Q HN 0.636 nan 8.270 nan 0.000 0.444 73 A N -0.744 121.925 122.820 -0.252 0.000 2.123 73 A HA 0.066 4.386 4.320 0.000 0.000 0.214 73 A C 0.185 177.225 177.584 -0.906 0.000 1.152 73 A CA 0.370 52.036 52.037 -0.619 0.000 0.728 73 A CB 0.085 18.439 19.000 -1.076 0.000 0.814 73 A HN 0.189 nan 8.150 nan 0.000 0.464 74 F N -0.095 119.698 119.950 -0.261 0.000 2.686 74 F HA 0.346 4.873 4.527 -0.001 0.000 0.365 74 F C -2.769 172.951 175.800 -0.134 0.000 1.196 74 F CA -2.698 55.186 58.000 -0.195 0.000 1.198 74 F CB 1.140 40.013 39.000 -0.212 0.000 1.454 74 F HN -0.097 nan 8.300 nan 0.000 0.539 75 P HA 0.166 nan 4.420 nan 0.000 0.261 75 P C 0.959 178.251 177.300 -0.014 0.000 1.183 75 P CA 1.261 64.345 63.100 -0.026 0.000 0.761 75 P CB 0.768 32.442 31.700 -0.044 0.000 0.785 76 G N 1.991 110.769 108.800 -0.036 0.000 2.254 76 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 76 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 76 G C -0.211 174.618 174.900 -0.117 0.000 1.003 76 G CA -0.230 44.828 45.100 -0.069 0.000 0.622 76 G HN 0.595 nan 8.290 nan 0.000 0.507 77 L N 1.853 123.035 121.223 -0.068 0.000 2.331 77 L HA 0.685 5.025 4.340 0.000 0.000 0.278 77 L C -0.110 176.698 176.870 -0.104 0.000 1.106 77 L CA -0.195 54.587 54.840 -0.097 0.000 0.824 77 L CB 1.060 43.100 42.059 -0.033 0.000 1.142 77 L HN 0.252 nan 8.230 nan 0.000 0.443 78 Q N 4.143 123.840 119.800 -0.171 0.000 2.356 78 Q HA 0.695 5.035 4.340 0.000 0.000 0.270 78 Q C -1.091 174.917 176.000 0.013 0.000 1.058 78 Q CA -0.614 55.138 55.803 -0.085 0.000 0.802 78 Q CB 2.101 30.763 28.738 -0.127 0.000 1.303 78 Q HN 0.793 nan 8.270 nan 0.000 0.444 79 A N 1.697 124.562 122.820 0.076 0.000 2.330 79 A HA 0.777 5.097 4.320 0.000 0.000 0.327 79 A C -0.495 177.138 177.584 0.081 0.000 1.155 79 A CA -0.445 51.675 52.037 0.139 0.000 0.803 79 A CB 0.965 20.116 19.000 0.252 0.000 1.208 79 A HN 0.552 nan 8.150 nan 0.000 0.477 80 T N 2.822 117.410 114.554 0.057 0.000 2.770 80 T HA 0.559 4.909 4.350 0.000 0.000 0.283 80 T C -0.337 174.259 174.700 -0.173 0.000 0.988 80 T CA 0.090 62.182 62.100 -0.013 0.000 0.957 80 T CB 0.375 69.265 68.868 0.037 0.000 0.930 80 T HN 0.437 nan 8.240 nan 0.000 0.443 81 I N 2.983 123.409 120.570 -0.240 0.000 2.378 81 I HA 0.311 4.482 4.170 0.000 0.000 0.291 81 I C -0.295 175.703 176.117 -0.198 0.000 0.992 81 I CA -0.925 60.097 61.300 -0.462 0.000 1.154 81 I CB 1.331 39.016 38.000 -0.525 0.000 1.315 81 I HN 0.637 nan 8.210 nan 0.000 0.448 82 H N 6.219 125.116 119.070 -0.288 0.000 2.597 82 H HA 0.495 5.051 4.556 0.000 0.000 0.303 82 H C -1.184 174.010 175.328 -0.222 0.000 1.057 82 H CA -0.490 55.422 56.048 -0.226 0.000 1.261 82 H CB 0.996 30.590 29.762 -0.280 0.000 1.397 82 H HN 0.295 nan 8.280 nan 0.000 0.461 83 V N 5.800 125.421 119.914 -0.488 0.000 2.546 83 V HA 0.260 4.380 4.120 0.000 0.000 0.284 83 V C 0.220 175.990 176.094 -0.540 0.000 1.050 83 V CA -0.286 61.776 62.300 -0.397 0.000 0.981 83 V CB 1.145 32.853 31.823 -0.192 0.000 0.990 83 V HN 0.847 nan 8.190 nan 0.000 0.474 84 E N 5.339 125.333 120.200 -0.344 0.000 2.369 84 E HA 0.508 4.858 4.350 0.000 0.000 0.270 84 E C -2.732 173.810 176.600 -0.098 0.000 0.909 84 E CA -1.885 54.372 56.400 -0.239 0.000 0.775 84 E CB 2.894 32.490 29.700 -0.173 0.000 1.270 84 E HN 0.442 nan 8.360 nan 0.000 0.445 85 P HA 0.135 nan 4.420 nan 0.000 0.279 85 P C 0.382 177.692 177.300 0.018 0.000 1.276 85 P CA -0.025 63.067 63.100 -0.014 0.000 0.801 85 P CB 0.455 32.149 31.700 -0.010 0.000 1.127 86 E N 0.381 120.594 120.200 0.021 0.000 2.267 86 E HA -0.127 4.223 4.350 0.000 0.000 0.197 86 E C 2.109 178.737 176.600 0.047 0.000 0.998 86 E CA 1.872 58.293 56.400 0.036 0.000 0.830 86 E CB -1.784 27.932 29.700 0.025 0.000 0.751 86 E HN 0.694 nan 8.360 nan 0.000 0.491 87 G N 0.124 108.948 108.800 0.040 0.000 2.509 87 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 87 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 87 G C 1.414 176.350 174.900 0.060 0.000 1.124 87 G CA 0.693 45.818 45.100 0.042 0.000 0.776 87 G HN 0.431 nan 8.290 nan 0.000 0.547 88 E N 0.328 120.583 120.200 0.091 0.000 2.489 88 E HA 0.025 4.375 4.350 0.000 0.000 0.193 88 E C 1.257 177.975 176.600 0.198 0.000 1.057 88 E CA -0.182 56.307 56.400 0.148 0.000 0.866 88 E CB 0.140 29.958 29.700 0.197 0.000 0.916 88 E HN 0.678 nan 8.360 nan 0.000 0.500 89 R N 1.125 121.716 120.500 0.153 0.000 2.679 89 R HA 0.142 4.482 4.340 0.000 0.000 0.268 89 R C 0.182 176.511 176.300 0.049 0.000 1.044 89 R CA -0.116 56.077 56.100 0.155 0.000 1.105 89 R CB 0.656 31.020 30.300 0.107 0.000 0.989 89 R HN -0.309 nan 8.270 nan 0.000 0.447 90 K N 1.766 122.177 120.400 0.018 0.000 2.397 90 K HA -0.067 4.253 4.320 0.000 0.000 0.265 90 K C 0.137 176.728 176.600 -0.014 0.000 0.982 90 K CA 0.465 56.721 56.287 -0.052 0.000 0.931 90 K CB 0.251 32.731 32.500 -0.034 0.000 0.943 90 K HN 0.741 nan 8.250 nan 0.000 0.501 91 R N 0.000 120.485 120.500 -0.025 0.000 2.786 91 R HA 0.000 4.340 4.340 0.000 0.000 0.208 91 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535