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 3cuo_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELAQLQASAE QAAALLKAMS HPKRLLILCM LSGSPGTSAG ELTRITGLSA DATA SEQUENCE SATSQHLARM RDEGLIDSQR DAQRILYSIK NEAVNAIIAT LKNVY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.002 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.701 29.700 0.002 0.000 0.812 4 L N 0.226 121.450 121.223 0.002 0.000 3.515 4 L HA 0.388 4.729 4.340 0.001 0.000 0.322 4 L C 1.784 178.655 176.870 0.002 0.000 1.225 4 L CA 0.699 55.541 54.840 0.002 0.000 1.104 4 L CB 0.669 42.730 42.059 0.002 0.000 1.506 4 L HN 0.068 nan 8.230 nan 0.000 0.624 5 A N 0.028 122.850 122.820 0.002 0.000 1.933 5 A HA -0.187 4.134 4.320 0.001 0.000 0.218 5 A C 2.057 179.643 177.584 0.003 0.000 1.175 5 A CA 1.452 53.490 52.037 0.002 0.000 0.628 5 A CB -0.168 18.833 19.000 0.002 0.000 0.814 5 A HN 0.481 nan 8.150 nan 0.000 0.444 6 Q N -1.442 118.359 119.800 0.003 0.000 2.123 6 Q HA -0.041 4.300 4.340 0.001 0.000 0.199 6 Q C 1.724 177.725 176.000 0.003 0.000 0.966 6 Q CA 1.028 56.833 55.803 0.003 0.000 0.845 6 Q CB -0.161 28.579 28.738 0.003 0.000 0.907 6 Q HN 0.511 nan 8.270 nan 0.000 0.439 7 L N 0.676 121.900 121.223 0.003 0.000 2.477 7 L HA -0.020 4.321 4.340 0.001 0.000 0.220 7 L C 2.214 179.086 176.870 0.003 0.000 1.106 7 L CA 1.248 56.090 54.840 0.003 0.000 0.851 7 L CB -0.293 41.768 42.059 0.003 0.000 0.994 7 L HN 0.155 nan 8.230 nan 0.000 0.462 8 Q N -0.736 119.066 119.800 0.003 0.000 2.124 8 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 8 Q C 2.059 178.061 176.000 0.003 0.000 0.977 8 Q CA 1.759 57.563 55.803 0.003 0.000 0.850 8 Q CB 0.049 28.789 28.738 0.003 0.000 0.901 8 Q HN 0.555 nan 8.270 nan 0.000 0.429 9 A N 0.063 122.885 122.820 0.003 0.000 1.854 9 A HA -0.127 4.193 4.320 0.001 0.000 0.214 9 A C 2.226 179.813 177.584 0.004 0.000 1.192 9 A CA 1.576 53.615 52.037 0.004 0.000 0.611 9 A CB -0.630 18.372 19.000 0.003 0.000 0.832 9 A HN 0.455 nan 8.150 nan 0.000 0.442 10 S N 0.731 116.433 115.700 0.004 0.000 2.383 10 S HA -0.081 4.390 4.470 0.001 0.000 0.229 10 S C 2.240 176.843 174.600 0.005 0.000 1.030 10 S CA 1.184 59.387 58.200 0.005 0.000 1.002 10 S CB -0.657 62.546 63.200 0.005 0.000 0.829 10 S HN 0.830 nan 8.310 nan 0.000 0.467 11 A N 1.775 124.598 122.820 0.004 0.000 1.896 11 A HA -0.275 4.046 4.320 0.001 0.000 0.220 11 A C 2.110 179.696 177.584 0.005 0.000 1.206 11 A CA 2.167 54.207 52.037 0.004 0.000 0.647 11 A CB -0.756 18.246 19.000 0.004 0.000 0.828 11 A HN 0.559 nan 8.150 nan 0.000 0.455 12 E N -0.386 119.817 120.200 0.004 0.000 2.371 12 E HA -0.113 4.238 4.350 0.001 0.000 0.194 12 E C 2.166 178.769 176.600 0.005 0.000 1.012 12 E CA 0.907 57.310 56.400 0.004 0.000 0.860 12 E CB -0.113 29.590 29.700 0.004 0.000 0.811 12 E HN 0.864 nan 8.360 nan 0.000 0.502 13 Q N -0.584 119.219 119.800 0.005 0.000 2.204 13 Q HA 0.109 4.450 4.340 0.001 0.000 0.198 13 Q C 2.196 178.200 176.000 0.006 0.000 0.946 13 Q CA 0.759 56.565 55.803 0.006 0.000 0.859 13 Q CB -0.197 28.545 28.738 0.006 0.000 0.946 13 Q HN 0.191 nan 8.270 nan 0.000 0.474 14 A N 2.278 125.102 122.820 0.006 0.000 1.903 14 A HA -0.221 4.099 4.320 0.001 0.000 0.219 14 A C 2.478 180.066 177.584 0.006 0.000 1.191 14 A CA 2.527 54.568 52.037 0.006 0.000 0.638 14 A CB -1.079 17.925 19.000 0.007 0.000 0.823 14 A HN 0.568 nan 8.150 nan 0.000 0.451 15 A N -0.408 122.415 122.820 0.005 0.000 1.877 15 A HA 0.142 4.462 4.320 0.001 0.000 0.216 15 A C 2.571 180.158 177.584 0.005 0.000 1.186 15 A CA 2.388 54.428 52.037 0.005 0.000 0.620 15 A CB -1.208 17.795 19.000 0.004 0.000 0.822 15 A HN 1.251 nan 8.150 nan 0.000 0.443 16 A N -0.560 122.263 122.820 0.006 0.000 1.917 16 A HA -0.115 4.206 4.320 0.001 0.000 0.219 16 A C 2.170 179.758 177.584 0.007 0.000 1.182 16 A CA 1.943 53.984 52.037 0.007 0.000 0.633 16 A CB -0.684 18.320 19.000 0.007 0.000 0.819 16 A HN 0.696 nan 8.150 nan 0.000 0.448 17 L N -0.222 121.006 121.223 0.007 0.000 1.994 17 L HA -0.102 4.239 4.340 0.001 0.000 0.208 17 L C 2.374 179.248 176.870 0.005 0.000 1.071 17 L CA 1.747 56.591 54.840 0.007 0.000 0.745 17 L CB -0.576 41.487 42.059 0.007 0.000 0.892 17 L HN 0.421 nan 8.230 nan 0.000 0.431 18 L N -0.468 120.758 121.223 0.005 0.000 2.043 18 L HA -0.294 4.047 4.340 0.001 0.000 0.212 18 L C 2.647 179.518 176.870 0.002 0.000 1.075 18 L CA 1.952 56.794 54.840 0.003 0.000 0.752 18 L CB -0.640 41.421 42.059 0.004 0.000 0.891 18 L HN 0.352 nan 8.230 nan 0.000 0.432 19 K N 0.231 120.633 120.400 0.003 0.000 2.057 19 K HA -0.153 4.167 4.320 0.001 0.000 0.207 19 K C 2.094 178.701 176.600 0.011 0.000 1.049 19 K CA 1.350 57.640 56.287 0.005 0.000 0.931 19 K CB -0.129 32.374 32.500 0.005 0.000 0.714 19 K HN 0.252 nan 8.250 nan 0.000 0.440 20 A N 0.480 123.307 122.820 0.012 0.000 1.972 20 A HA -0.117 4.204 4.320 0.001 0.000 0.219 20 A C 2.022 179.611 177.584 0.009 0.000 1.169 20 A CA 1.582 53.628 52.037 0.015 0.000 0.635 20 A CB -0.414 18.592 19.000 0.011 0.000 0.810 20 A HN 0.380 nan 8.150 nan 0.000 0.446 21 M N 0.228 119.830 119.600 0.002 0.000 2.506 21 M HA -0.027 4.454 4.480 0.001 0.000 0.260 21 M C 1.198 177.496 176.300 -0.004 0.000 1.104 21 M CA 0.932 56.228 55.300 -0.007 0.000 1.112 21 M CB 0.064 32.660 32.600 -0.008 0.000 1.401 21 M HN 0.478 nan 8.290 nan 0.000 0.473 22 S N -0.085 115.618 115.700 0.005 0.000 3.149 22 S HA 0.094 4.564 4.470 0.001 0.000 0.228 22 S C -0.248 174.362 174.600 0.016 0.000 1.393 22 S CA -0.613 57.584 58.200 -0.006 0.000 1.224 22 S CB -0.670 62.518 63.200 -0.019 0.000 1.112 22 S HN 0.313 nan 8.310 nan 0.000 0.502 23 H N 1.595 120.614 119.070 -0.084 0.000 2.466 23 H HA 0.419 4.975 4.556 0.001 0.000 0.338 23 H C -2.514 172.739 175.328 -0.125 0.000 1.091 23 H CA -1.983 54.005 56.048 -0.100 0.000 1.207 23 H CB 2.218 31.907 29.762 -0.122 0.000 1.466 23 H HN 0.051 nan 8.280 nan 0.000 0.493 24 P HA -0.107 nan 4.420 nan 0.000 0.216 24 P C 0.931 178.283 177.300 0.087 0.000 1.150 24 P CA 1.559 64.706 63.100 0.080 0.000 0.837 24 P CB 0.529 32.235 31.700 0.009 0.000 0.786 25 K N -0.529 119.980 120.400 0.181 0.000 2.062 25 K HA -0.027 4.294 4.320 0.001 0.000 0.205 25 K C 2.291 178.663 176.600 -0.379 0.000 1.051 25 K CA 0.969 57.144 56.287 -0.188 0.000 0.941 25 K CB -0.250 32.068 32.500 -0.304 0.000 0.719 25 K HN 0.027 nan 8.250 nan 0.000 0.440 26 R N 0.928 121.092 120.500 -0.559 0.000 2.094 26 R HA -0.130 4.211 4.340 0.001 0.000 0.239 26 R C 2.374 178.567 176.300 -0.179 0.000 1.137 26 R CA 1.415 57.289 56.100 -0.376 0.000 0.943 26 R CB -0.568 29.553 30.300 -0.298 0.000 0.850 26 R HN 0.181 nan 8.270 nan 0.000 0.433 27 L N 0.694 121.852 121.223 -0.109 0.000 2.093 27 L HA -0.151 4.190 4.340 0.001 0.000 0.208 27 L C 2.546 179.378 176.870 -0.063 0.000 1.085 27 L CA 0.743 55.541 54.840 -0.070 0.000 0.755 27 L CB -0.292 41.733 42.059 -0.056 0.000 0.904 27 L HN 0.302 nan 8.230 nan 0.000 0.435 28 L N -0.080 121.103 121.223 -0.067 0.000 2.042 28 L HA -0.273 4.068 4.340 0.001 0.000 0.210 28 L C 2.457 179.294 176.870 -0.055 0.000 1.076 28 L CA 1.705 56.515 54.840 -0.050 0.000 0.749 28 L CB -0.127 41.906 42.059 -0.043 0.000 0.893 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 I N -0.907 119.611 120.570 -0.087 0.000 2.252 29 I HA -0.314 3.856 4.170 0.001 0.000 0.245 29 I C 2.333 178.412 176.117 -0.063 0.000 1.102 29 I CA 0.657 61.907 61.300 -0.083 0.000 1.385 29 I CB -0.156 37.771 38.000 -0.121 0.000 1.064 29 I HN 0.233 nan 8.210 nan 0.000 0.414 30 L N 0.356 121.541 121.223 -0.064 0.000 1.994 30 L HA -0.233 4.108 4.340 0.001 0.000 0.208 30 L C 2.694 179.553 176.870 -0.018 0.000 1.071 30 L CA 1.733 56.550 54.840 -0.038 0.000 0.745 30 L CB -1.253 40.783 42.059 -0.038 0.000 0.892 30 L HN 0.357 nan 8.230 nan 0.000 0.431 31 C N -1.294 117.996 119.300 -0.017 0.000 2.413 31 C HA -0.236 4.225 4.460 0.001 0.000 0.276 31 C C 2.804 177.793 174.990 -0.002 0.000 1.236 31 C CA 0.781 59.798 59.018 -0.002 0.000 1.735 31 C CB -0.748 26.992 27.740 0.001 0.000 2.031 31 C HN 0.512 nan 8.230 nan 0.000 0.474 32 M N 0.013 119.607 119.600 -0.010 0.000 2.229 32 M HA 0.000 4.481 4.480 0.001 0.000 0.264 32 M C 1.910 178.211 176.300 0.001 0.000 1.063 32 M CA 1.419 56.716 55.300 -0.005 0.000 1.114 32 M CB -0.596 31.998 32.600 -0.011 0.000 1.387 32 M HN 0.306 nan 8.290 nan 0.000 0.420 33 L N -1.320 119.901 121.223 -0.002 0.000 2.217 33 L HA -0.045 4.295 4.340 0.001 0.000 0.211 33 L C 1.235 178.115 176.870 0.017 0.000 1.107 33 L CA 0.065 54.912 54.840 0.011 0.000 0.783 33 L CB -0.315 41.749 42.059 0.009 0.000 0.919 33 L HN 0.198 nan 8.230 nan 0.000 0.442 34 S N -0.755 114.952 115.700 0.012 0.000 2.573 34 S HA 0.269 4.740 4.470 0.001 0.000 0.277 34 S C 1.307 175.916 174.600 0.016 0.000 1.346 34 S CA 0.343 58.552 58.200 0.015 0.000 1.034 34 S CB 0.950 64.157 63.200 0.013 0.000 0.879 34 S HN 0.593 nan 8.310 nan 0.000 0.528 35 G N 2.370 111.180 108.800 0.016 0.000 2.353 35 G HA2 -0.276 3.685 3.960 0.001 0.000 0.258 35 G HA3 -0.276 3.685 3.960 0.001 0.000 0.258 35 G C 0.176 175.085 174.900 0.015 0.000 1.013 35 G CA 0.604 45.712 45.100 0.014 0.000 0.622 35 G HN 1.805 nan 8.290 nan 0.000 0.535 36 S N 1.451 117.162 115.700 0.018 0.000 2.406 36 S HA 0.649 5.120 4.470 0.001 0.000 0.224 36 S C -2.387 172.229 174.600 0.026 0.000 1.426 36 S CA -1.243 56.968 58.200 0.020 0.000 1.179 36 S CB 2.514 65.725 63.200 0.019 0.000 1.042 36 S HN 0.265 nan 8.310 nan 0.000 0.479 37 P HA 0.409 nan 4.420 nan 0.000 0.272 37 P C 0.699 178.016 177.300 0.029 0.000 1.240 37 P CA 0.558 63.675 63.100 0.029 0.000 0.791 37 P CB 0.149 31.861 31.700 0.020 0.000 0.978 38 G N 0.163 108.983 108.800 0.033 0.000 2.460 38 G HA2 -0.077 3.884 3.960 0.001 0.000 0.259 38 G HA3 -0.077 3.884 3.960 0.001 0.000 0.259 38 G C -0.421 174.503 174.900 0.040 0.000 0.959 38 G CA -0.233 44.881 45.100 0.022 0.000 1.330 38 G HN 0.597 nan 8.290 nan 0.000 0.451 39 T N 0.708 115.309 114.554 0.079 0.000 2.933 39 T HA 0.732 5.083 4.350 0.001 0.000 0.305 39 T C 0.375 175.180 174.700 0.175 0.000 1.092 39 T CA 0.044 62.202 62.100 0.097 0.000 1.008 39 T CB 1.863 70.782 68.868 0.085 0.000 1.102 39 T HN 1.477 nan 8.240 nan 0.000 0.469 40 S N 1.376 117.159 115.700 0.137 0.000 2.672 40 S HA 0.673 5.143 4.470 0.001 0.000 0.276 40 S C 1.714 176.421 174.600 0.179 0.000 1.207 40 S CA -0.176 58.131 58.200 0.179 0.000 1.002 40 S CB 1.093 64.348 63.200 0.092 0.000 0.998 40 S HN 0.861 nan 8.310 nan 0.000 0.542 41 A N 2.192 125.138 122.820 0.209 0.000 1.902 41 A HA 0.135 4.455 4.320 0.001 0.000 0.217 41 A C 2.167 179.777 177.584 0.044 0.000 1.181 41 A CA 1.819 53.908 52.037 0.088 0.000 0.623 41 A CB -1.854 17.206 19.000 0.100 0.000 0.818 41 A HN 1.194 nan 8.150 nan 0.000 0.443 42 G N -0.368 108.464 108.800 0.053 0.000 2.421 42 G HA2 -0.284 3.677 3.960 0.001 0.000 0.216 42 G HA3 -0.284 3.677 3.960 0.001 0.000 0.216 42 G C 1.492 176.408 174.900 0.026 0.000 1.171 42 G CA 1.207 46.327 45.100 0.032 0.000 0.775 42 G HN 0.703 nan 8.290 nan 0.000 0.543 43 E N 0.041 120.261 120.200 0.034 0.000 2.110 43 E HA -0.041 4.310 4.350 0.001 0.000 0.193 43 E C 2.451 179.063 176.600 0.020 0.000 0.988 43 E CA 0.516 56.932 56.400 0.027 0.000 0.804 43 E CB -0.263 29.456 29.700 0.032 0.000 0.745 43 E HN 0.440 nan 8.360 nan 0.000 0.458 44 L N 0.515 121.750 121.223 0.020 0.000 2.131 44 L HA -0.134 4.207 4.340 0.001 0.000 0.210 44 L C 2.472 179.339 176.870 -0.005 0.000 1.092 44 L CA 1.440 56.280 54.840 0.001 0.000 0.759 44 L CB -0.277 41.768 42.059 -0.023 0.000 0.903 44 L HN 0.233 nan 8.230 nan 0.000 0.435 45 T N -1.156 113.397 114.554 -0.001 0.000 2.904 45 T HA -0.177 4.173 4.350 0.001 0.000 0.267 45 T C 1.976 176.678 174.700 0.004 0.000 1.059 45 T CA 0.922 63.022 62.100 -0.000 0.000 1.137 45 T CB -0.126 68.743 68.868 0.001 0.000 0.879 45 T HN 0.289 nan 8.240 nan 0.000 0.467 46 R N 0.713 121.217 120.500 0.007 0.000 2.073 46 R HA -0.016 4.325 4.340 0.001 0.000 0.234 46 R C 2.063 178.367 176.300 0.006 0.000 1.134 46 R CA 1.460 57.564 56.100 0.007 0.000 0.952 46 R CB -0.288 30.018 30.300 0.010 0.000 0.850 46 R HN 0.387 nan 8.270 nan 0.000 0.433 47 I N 0.119 120.693 120.570 0.006 0.000 2.703 47 I HA -0.102 4.068 4.170 0.001 0.000 0.259 47 I C 2.377 178.495 176.117 0.002 0.000 1.151 47 I CA 1.129 62.432 61.300 0.005 0.000 1.470 47 I CB -0.187 37.817 38.000 0.006 0.000 1.112 47 I HN 0.269 nan 8.210 nan 0.000 0.437 48 T N -1.404 113.149 114.554 -0.000 0.000 2.951 48 T HA 0.081 4.431 4.350 0.001 0.000 0.268 48 T C 1.792 176.494 174.700 0.003 0.000 1.073 48 T CA 0.713 62.812 62.100 -0.002 0.000 1.134 48 T CB -0.416 68.447 68.868 -0.009 0.000 0.884 48 T HN 0.512 nan 8.240 nan 0.000 0.479 49 G N 1.373 110.176 108.800 0.004 0.000 2.160 49 G HA2 -0.206 3.755 3.960 0.001 0.000 0.251 49 G HA3 -0.206 3.755 3.960 0.001 0.000 0.251 49 G C -0.023 174.883 174.900 0.010 0.000 1.008 49 G CA 0.368 45.472 45.100 0.007 0.000 0.724 49 G HN 0.653 nan 8.290 nan 0.000 0.514 50 L N 0.805 122.034 121.223 0.011 0.000 2.468 50 L HA 0.500 4.840 4.340 0.001 0.000 0.254 50 L C 1.544 178.420 176.870 0.010 0.000 1.171 50 L CA -0.155 54.696 54.840 0.017 0.000 0.809 50 L CB 0.891 42.967 42.059 0.028 0.000 1.155 50 L HN 0.420 nan 8.230 nan 0.000 0.473 51 S N 0.083 115.788 115.700 0.008 0.000 2.585 51 S HA 0.204 4.675 4.470 0.001 0.000 0.273 51 S C 0.904 175.499 174.600 -0.009 0.000 1.339 51 S CA -0.228 57.971 58.200 -0.001 0.000 1.028 51 S CB 1.389 64.585 63.200 -0.006 0.000 0.906 51 S HN 0.688 nan 8.310 nan 0.000 0.528 52 A N 1.502 124.317 122.820 -0.009 0.000 2.125 52 A HA -0.017 4.304 4.320 0.001 0.000 0.219 52 A C 2.275 179.843 177.584 -0.025 0.000 1.156 52 A CA 1.553 53.583 52.037 -0.012 0.000 0.671 52 A CB -0.997 18.000 19.000 -0.005 0.000 0.794 52 A HN 0.790 nan 8.150 nan 0.000 0.459 53 S N -0.822 114.858 115.700 -0.033 0.000 2.371 53 S HA 0.146 4.617 4.470 0.001 0.000 0.221 53 S C 2.137 176.681 174.600 -0.093 0.000 1.036 53 S CA 1.055 59.225 58.200 -0.049 0.000 0.965 53 S CB -0.294 62.882 63.200 -0.040 0.000 0.845 53 S HN 0.745 nan 8.310 nan 0.000 0.475 54 A N 0.241 122.999 122.820 -0.105 0.000 2.067 54 A HA 0.058 4.378 4.320 0.001 0.000 0.217 54 A C 2.165 179.627 177.584 -0.204 0.000 1.156 54 A CA 1.697 53.606 52.037 -0.213 0.000 0.683 54 A CB -0.931 17.989 19.000 -0.133 0.000 0.808 54 A HN 0.538 nan 8.150 nan 0.000 0.455 55 T N -0.597 113.915 114.554 -0.070 0.000 2.770 55 T HA -0.076 4.275 4.350 0.001 0.000 0.258 55 T C 2.256 176.909 174.700 -0.079 0.000 1.039 55 T CA 1.407 63.487 62.100 -0.034 0.000 1.143 55 T CB -0.310 68.543 68.868 -0.024 0.000 0.866 55 T HN 0.430 nan 8.240 nan 0.000 0.428 56 S N 1.242 116.900 115.700 -0.071 0.000 2.393 56 S HA -0.277 4.194 4.470 0.001 0.000 0.235 56 S C 2.197 176.746 174.600 -0.086 0.000 1.061 56 S CA 2.053 60.217 58.200 -0.061 0.000 1.129 56 S CB -0.474 62.703 63.200 -0.037 0.000 1.011 56 S HN 0.678 nan 8.310 nan 0.000 0.436 57 Q N -0.537 119.184 119.800 -0.132 0.000 2.172 57 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 57 Q C 1.688 177.592 176.000 -0.161 0.000 0.964 57 Q CA 1.256 56.966 55.803 -0.156 0.000 0.855 57 Q CB -0.210 28.403 28.738 -0.209 0.000 0.918 57 Q HN 0.622 nan 8.270 nan 0.000 0.444 58 H N 0.556 119.555 119.070 -0.119 0.000 2.403 58 H HA 0.018 4.574 4.556 0.001 0.000 0.298 58 H C 2.201 177.428 175.328 -0.168 0.000 1.059 58 H CA 1.136 57.090 56.048 -0.157 0.000 1.363 58 H CB 0.009 29.648 29.762 -0.205 0.000 1.410 58 H HN 0.261 nan 8.280 nan 0.000 0.528 59 L N 0.083 121.247 121.223 -0.098 0.000 1.994 59 L HA -0.137 4.204 4.340 0.001 0.000 0.208 59 L C 2.875 179.665 176.870 -0.132 0.000 1.071 59 L CA 1.045 55.712 54.840 -0.288 0.000 0.745 59 L CB -0.563 41.118 42.059 -0.630 0.000 0.892 59 L HN 0.191 nan 8.230 nan 0.000 0.431 60 A N -0.057 122.737 122.820 -0.044 0.000 1.917 60 A HA -0.244 4.077 4.320 0.001 0.000 0.219 60 A C 2.405 180.004 177.584 0.025 0.000 1.182 60 A CA 1.755 53.812 52.037 0.033 0.000 0.633 60 A CB -0.539 18.475 19.000 0.024 0.000 0.819 60 A HN 0.327 nan 8.150 nan 0.000 0.448 61 R N -1.436 119.068 120.500 0.007 0.000 2.075 61 R HA 0.012 4.353 4.340 0.001 0.000 0.232 61 R C 2.310 178.622 176.300 0.019 0.000 1.126 61 R CA 1.505 57.616 56.100 0.018 0.000 0.963 61 R CB -0.362 29.957 30.300 0.030 0.000 0.858 61 R HN 0.559 nan 8.270 nan 0.000 0.435 62 M N -0.184 119.418 119.600 0.004 0.000 2.159 62 M HA -0.164 4.317 4.480 0.001 0.000 0.263 62 M C 2.442 178.757 176.300 0.024 0.000 1.063 62 M CA 1.420 56.718 55.300 -0.003 0.000 1.110 62 M CB -0.244 32.332 32.600 -0.040 0.000 1.374 62 M HN 0.087 nan 8.290 nan 0.000 0.411 63 R N 0.547 121.076 120.500 0.050 0.000 2.075 63 R HA -0.165 4.176 4.340 0.001 0.000 0.232 63 R C 1.326 177.662 176.300 0.059 0.000 1.126 63 R CA 1.895 58.049 56.100 0.091 0.000 0.963 63 R CB -0.131 30.272 30.300 0.172 0.000 0.858 63 R HN 0.262 nan 8.270 nan 0.000 0.435 64 D N 0.507 120.935 120.400 0.047 0.000 2.178 64 D HA -0.137 4.504 4.640 0.001 0.000 0.201 64 D C 1.324 177.640 176.300 0.027 0.000 0.980 64 D CA 1.241 55.262 54.000 0.034 0.000 0.842 64 D CB -0.048 40.770 40.800 0.028 0.000 0.948 64 D HN 0.436 nan 8.370 nan 0.000 0.472 65 E N -0.729 119.486 120.200 0.026 0.000 2.481 65 E HA 0.163 4.514 4.350 0.001 0.000 0.195 65 E C 1.089 177.701 176.600 0.020 0.000 1.047 65 E CA 0.381 56.793 56.400 0.021 0.000 0.867 65 E CB 0.335 30.046 29.700 0.018 0.000 0.858 65 E HN 0.277 nan 8.360 nan 0.000 0.513 66 G N 0.870 109.686 108.800 0.026 0.000 2.136 66 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 66 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 66 G C 0.700 175.615 174.900 0.024 0.000 0.989 66 G CA 0.141 45.256 45.100 0.026 0.000 0.682 66 G HN 0.157 nan 8.290 nan 0.000 0.522 67 L N 0.193 121.429 121.223 0.022 0.000 2.109 67 L HA 0.397 4.738 4.340 0.001 0.000 0.207 67 L C 1.823 178.709 176.870 0.025 0.000 1.086 67 L CA 2.070 56.919 54.840 0.016 0.000 0.760 67 L CB -0.268 41.792 42.059 0.002 0.000 0.910 67 L HN 0.719 nan 8.230 nan 0.000 0.437 68 I N -3.847 116.749 120.570 0.043 0.000 3.002 68 I HA 0.641 4.812 4.170 0.001 0.000 0.310 68 I C -1.212 174.964 176.117 0.098 0.000 1.087 68 I CA -0.956 60.387 61.300 0.073 0.000 1.017 68 I CB 2.296 40.347 38.000 0.085 0.000 1.226 68 I HN -0.050 nan 8.210 nan 0.000 0.443 69 D N 1.789 122.254 120.400 0.108 0.000 2.592 69 D HA 0.622 5.262 4.640 0.001 0.000 0.263 69 D C -1.294 175.044 176.300 0.064 0.000 1.132 69 D CA -0.538 53.516 54.000 0.089 0.000 0.996 69 D CB 1.831 42.655 40.800 0.040 0.000 1.442 69 D HN 0.773 nan 8.370 nan 0.000 0.486 70 S N -0.535 115.146 115.700 -0.032 0.000 2.526 70 S HA 0.646 5.117 4.470 0.001 0.000 0.293 70 S C -0.752 173.761 174.600 -0.145 0.000 1.092 70 S CA -0.923 57.152 58.200 -0.208 0.000 0.980 70 S CB 2.121 65.122 63.200 -0.332 0.000 1.048 70 S HN 0.480 nan 8.310 nan 0.000 0.483 71 Q N 1.286 120.989 119.800 -0.162 0.000 2.394 71 Q HA 0.446 4.787 4.340 0.001 0.000 0.273 71 Q C -0.930 174.994 176.000 -0.127 0.000 1.089 71 Q CA -0.683 55.055 55.803 -0.108 0.000 0.812 71 Q CB 2.570 31.266 28.738 -0.069 0.000 1.353 71 Q HN 0.671 nan 8.270 nan 0.000 0.438 72 R N 1.158 121.603 120.500 -0.092 0.000 2.267 72 R HA 0.214 4.554 4.340 0.001 0.000 0.319 72 R C -0.844 175.421 176.300 -0.059 0.000 1.067 72 R CA -0.054 55.999 56.100 -0.079 0.000 0.936 72 R CB 0.450 30.715 30.300 -0.058 0.000 1.006 72 R HN 0.457 nan 8.270 nan 0.000 0.452 73 D N 1.722 122.088 120.400 -0.056 0.000 2.440 73 D HA 0.268 4.908 4.640 0.001 0.000 0.252 73 D C -0.437 175.846 176.300 -0.029 0.000 1.180 73 D CA -0.163 53.814 54.000 -0.038 0.000 0.894 73 D CB 1.189 41.966 40.800 -0.037 0.000 1.111 73 D HN 0.640 nan 8.370 nan 0.000 0.544 74 A N 4.303 127.110 122.820 -0.023 0.000 2.511 74 A HA -0.244 4.077 4.320 0.001 0.000 0.297 74 A C 1.090 178.665 177.584 -0.015 0.000 1.476 74 A CA 1.586 53.614 52.037 -0.016 0.000 0.757 74 A CB -1.215 17.778 19.000 -0.012 0.000 1.072 74 A HN 0.700 nan 8.150 nan 0.000 0.413 75 Q N -3.554 116.235 119.800 -0.019 0.000 2.371 75 Q HA -0.184 4.156 4.340 0.001 0.000 0.169 75 Q C 0.174 176.163 176.000 -0.018 0.000 0.577 75 Q CA 2.171 57.965 55.803 -0.016 0.000 1.340 75 Q CB -1.265 27.467 28.738 -0.009 0.000 1.201 75 Q HN 1.020 nan 8.270 nan 0.000 0.984 76 R N 0.465 120.950 120.500 -0.024 0.000 2.604 76 R HA 0.672 5.013 4.340 0.001 0.000 0.287 76 R C 0.376 176.638 176.300 -0.065 0.000 0.970 76 R CA -0.722 55.361 56.100 -0.028 0.000 0.946 76 R CB 1.255 31.546 30.300 -0.015 0.000 1.127 76 R HN 0.002 nan 8.270 nan 0.000 0.473 77 I N 4.393 124.908 120.570 -0.091 0.000 2.315 77 I HA 0.243 4.414 4.170 0.001 0.000 0.291 77 I C -0.240 175.694 176.117 -0.305 0.000 1.006 77 I CA -0.467 60.697 61.300 -0.227 0.000 1.265 77 I CB 1.033 38.866 38.000 -0.279 0.000 1.387 77 I HN 0.371 nan 8.210 nan 0.000 0.475 78 L N 7.380 128.415 121.223 -0.313 0.000 2.305 78 L HA 0.425 4.766 4.340 0.001 0.000 0.284 78 L C -0.985 175.722 176.870 -0.271 0.000 1.013 78 L CA -0.755 53.967 54.840 -0.197 0.000 0.819 78 L CB 1.279 43.291 42.059 -0.078 0.000 1.227 78 L HN 0.426 nan 8.230 nan 0.000 0.417 79 Y N 1.289 121.589 120.300 0.001 0.000 2.334 79 Y HA 0.458 5.009 4.550 0.001 0.000 0.328 79 Y C 0.713 176.613 175.900 0.001 0.000 1.130 79 Y CA -0.321 57.780 58.100 0.001 0.000 1.163 79 Y CB 2.049 40.510 38.460 0.001 0.000 1.207 79 Y HN 0.610 nan 8.280 nan 0.000 0.471 80 S N 1.883 117.669 115.700 0.143 0.000 2.697 80 S HA 0.722 5.193 4.470 0.001 0.000 0.289 80 S C -1.121 173.527 174.600 0.081 0.000 1.149 80 S CA -1.008 57.247 58.200 0.091 0.000 0.850 80 S CB 1.279 64.508 63.200 0.048 0.000 1.151 80 S HN 0.508 nan 8.310 nan 0.000 0.491 81 I N 1.801 122.402 120.570 0.052 0.000 2.297 81 I HA 0.356 4.526 4.170 0.001 0.000 0.291 81 I C 0.802 176.937 176.117 0.030 0.000 1.033 81 I CA -0.408 60.915 61.300 0.038 0.000 1.253 81 I CB 1.141 39.157 38.000 0.026 0.000 1.396 81 I HN 0.755 nan 8.210 nan 0.000 0.476 82 K N 2.924 123.341 120.400 0.028 0.000 2.370 82 K HA 0.085 4.405 4.320 0.001 0.000 0.194 82 K C 0.836 177.446 176.600 0.017 0.000 1.070 82 K CA -0.111 56.188 56.287 0.020 0.000 0.998 82 K CB 0.220 32.731 32.500 0.018 0.000 0.911 82 K HN 0.503 nan 8.250 nan 0.000 0.533 83 N N 2.702 121.413 118.700 0.018 0.000 2.414 83 N HA -0.087 4.654 4.740 0.001 0.000 0.268 83 N C 0.255 175.773 175.510 0.013 0.000 1.286 83 N CA 0.577 53.636 53.050 0.015 0.000 0.896 83 N CB 0.865 39.361 38.487 0.015 0.000 1.093 83 N HN 0.166 nan 8.380 nan 0.000 0.480 84 E N 2.945 123.152 120.200 0.011 0.000 2.085 84 E HA -0.208 4.143 4.350 0.001 0.000 0.194 84 E C 1.574 178.180 176.600 0.011 0.000 0.994 84 E CA 1.856 58.262 56.400 0.010 0.000 0.801 84 E CB 0.014 29.720 29.700 0.009 0.000 0.743 84 E HN 0.765 nan 8.360 nan 0.000 0.453 85 A N 0.774 123.600 122.820 0.010 0.000 1.897 85 A HA -0.102 4.219 4.320 0.001 0.000 0.215 85 A C 2.448 180.039 177.584 0.011 0.000 1.181 85 A CA 1.273 53.316 52.037 0.010 0.000 0.620 85 A CB -0.706 18.299 19.000 0.010 0.000 0.821 85 A HN 0.248 nan 8.150 nan 0.000 0.443 86 V N -0.031 119.889 119.914 0.011 0.000 2.427 86 V HA -0.248 3.873 4.120 0.001 0.000 0.248 86 V C 1.732 177.833 176.094 0.011 0.000 1.051 86 V CA 2.644 64.950 62.300 0.010 0.000 1.048 86 V CB -1.202 30.626 31.823 0.007 0.000 0.666 86 V HN 0.604 nan 8.190 nan 0.000 0.456 87 N N 0.901 119.608 118.700 0.012 0.000 2.036 87 N HA -0.162 4.578 4.740 0.001 0.000 0.195 87 N C 2.067 177.585 175.510 0.014 0.000 1.037 87 N CA 1.967 55.025 53.050 0.013 0.000 0.855 87 N CB -0.504 37.991 38.487 0.013 0.000 1.033 87 N HN 0.642 nan 8.380 nan 0.000 0.423 88 A N 0.729 123.557 122.820 0.013 0.000 1.908 88 A HA -0.139 4.182 4.320 0.001 0.000 0.218 88 A C 2.129 179.723 177.584 0.017 0.000 1.181 88 A CA 1.248 53.293 52.037 0.014 0.000 0.627 88 A CB -0.702 18.305 19.000 0.012 0.000 0.818 88 A HN 0.269 nan 8.150 nan 0.000 0.445 89 I N -0.719 119.862 120.570 0.018 0.000 2.353 89 I HA -0.185 3.985 4.170 0.001 0.000 0.248 89 I C 2.206 178.341 176.117 0.030 0.000 1.119 89 I CA 0.979 62.293 61.300 0.024 0.000 1.417 89 I CB -0.180 37.832 38.000 0.020 0.000 1.078 89 I HN 0.288 nan 8.210 nan 0.000 0.421 90 I N 0.458 121.042 120.570 0.023 0.000 2.286 90 I HA -0.233 3.938 4.170 0.001 0.000 0.245 90 I C 2.780 178.916 176.117 0.031 0.000 1.104 90 I CA 1.021 62.337 61.300 0.025 0.000 1.397 90 I CB -0.436 37.572 38.000 0.015 0.000 1.072 90 I HN 0.162 nan 8.210 nan 0.000 0.417 91 A N 0.774 123.609 122.820 0.025 0.000 1.859 91 A HA -0.305 4.015 4.320 0.001 0.000 0.218 91 A C 2.386 179.987 177.584 0.029 0.000 1.209 91 A CA 2.981 55.031 52.037 0.023 0.000 0.639 91 A CB -1.402 17.608 19.000 0.016 0.000 0.835 91 A HN 0.376 nan 8.150 nan 0.000 0.450 92 T N 0.477 115.049 114.554 0.030 0.000 2.597 92 T HA -0.200 4.150 4.350 0.001 0.000 0.267 92 T C 1.837 176.575 174.700 0.062 0.000 1.053 92 T CA 1.737 63.857 62.100 0.033 0.000 1.165 92 T CB -0.566 68.323 68.868 0.034 0.000 0.863 92 T HN 0.361 nan 8.240 nan 0.000 0.427 93 L N 0.260 121.543 121.223 0.100 0.000 2.043 93 L HA -0.168 4.173 4.340 0.001 0.000 0.212 93 L C 2.727 179.712 176.870 0.191 0.000 1.075 93 L CA 1.546 56.505 54.840 0.200 0.000 0.752 93 L CB -0.406 41.738 42.059 0.142 0.000 0.891 93 L HN 0.229 nan 8.230 nan 0.000 0.432 94 K N -0.402 120.058 120.400 0.100 0.000 2.103 94 K HA -0.139 4.181 4.320 0.001 0.000 0.204 94 K C 2.066 178.695 176.600 0.049 0.000 1.052 94 K CA 0.751 57.083 56.287 0.075 0.000 0.945 94 K CB 0.018 32.544 32.500 0.045 0.000 0.722 94 K HN 0.212 nan 8.250 nan 0.000 0.443 95 N N 0.387 119.104 118.700 0.028 0.000 2.043 95 N HA -0.164 4.577 4.740 0.001 0.000 0.193 95 N C 1.696 177.183 175.510 -0.038 0.000 1.037 95 N CA 1.544 54.593 53.050 -0.002 0.000 0.851 95 N CB -0.069 38.414 38.487 -0.006 0.000 1.027 95 N HN -0.023 nan 8.380 nan 0.000 0.422 96 V N 0.085 119.954 119.914 -0.076 0.000 2.379 96 V HA -0.103 4.018 4.120 0.001 0.000 0.245 96 V C 0.690 176.570 176.094 -0.357 0.000 1.044 96 V CA 1.201 63.354 62.300 -0.244 0.000 1.036 96 V CB -0.382 31.214 31.823 -0.377 0.000 0.664 96 V HN 0.163 nan 8.190 nan 0.000 0.453 97 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 97 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 97 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 97 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 97 Y HN 0.000 nan 8.280 nan 0.000 0.758