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 3cxc_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.644 174.600 0.073 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.078 0.000 0.593 2 W N 3.266 124.567 121.300 0.003 0.000 2.316 2 W HA 0.600 5.260 4.660 -0.000 0.000 0.321 2 W C -0.852 175.668 176.519 0.002 0.000 1.203 2 W CA -0.479 56.869 57.345 0.005 0.000 1.214 2 W CB -0.012 29.452 29.460 0.006 0.000 1.169 2 W HN 0.504 nan 8.180 nan 0.000 0.561 3 D N 1.765 122.284 120.400 0.198 0.000 2.225 3 D HA 0.151 4.791 4.640 0.000 0.000 0.249 3 D C 1.214 177.638 176.300 0.206 0.000 1.052 3 D CA -0.500 53.538 54.000 0.064 0.000 0.909 3 D CB 2.840 43.679 40.800 0.066 0.000 1.186 3 D HN 0.114 nan 8.370 nan 0.000 0.431 4 V N 1.528 121.478 119.914 0.059 0.000 2.283 4 V HA -0.102 4.018 4.120 0.000 0.000 0.243 4 V C 1.279 177.446 176.094 0.121 0.000 1.039 4 V CA 0.966 63.357 62.300 0.151 0.000 1.016 4 V CB -0.180 31.654 31.823 0.017 0.000 0.650 4 V HN 0.483 nan 8.190 nan 0.000 0.449 5 I N 0.543 121.137 120.570 0.041 0.000 2.371 5 I HA 0.131 4.301 4.170 0.000 0.000 0.290 5 I C 1.162 177.334 176.117 0.092 0.000 1.028 5 I CA 0.172 61.485 61.300 0.022 0.000 1.345 5 I CB 1.081 39.052 38.000 -0.049 0.000 1.407 5 I HN 0.132 nan 8.210 nan 0.000 0.501 6 K N 4.153 124.613 120.400 0.100 0.000 2.121 6 K HA 0.101 4.421 4.320 0.000 0.000 0.203 6 K C -0.317 176.432 176.600 0.249 0.000 1.041 6 K CA 0.661 57.037 56.287 0.148 0.000 0.969 6 K CB 0.288 32.856 32.500 0.113 0.000 0.799 6 K HN 0.831 nan 8.250 nan 0.000 0.456 7 H N -3.331 115.865 119.070 0.209 0.000 2.919 7 H HA 0.247 4.803 4.556 0.000 0.000 0.270 7 H C -3.267 172.235 175.328 0.290 0.000 1.412 7 H CA -1.772 54.410 56.048 0.225 0.000 1.261 7 H CB 0.406 30.250 29.762 0.135 0.000 1.850 7 H HN -0.239 nan 8.280 nan 0.000 0.478 8 P HA 0.090 nan 4.420 nan 0.000 0.276 8 P C -0.696 176.676 177.300 0.121 0.000 1.230 8 P CA -0.022 63.140 63.100 0.104 0.000 0.776 8 P CB 0.329 32.060 31.700 0.052 0.000 0.888 9 H N 3.759 122.756 119.070 -0.123 0.000 2.820 9 H HA 0.248 4.804 4.556 0.000 0.000 0.278 9 H C -0.902 174.380 175.328 -0.077 0.000 1.142 9 H CA -0.303 55.714 56.048 -0.052 0.000 1.346 9 H CB 0.357 30.062 29.762 -0.094 0.000 1.438 9 H HN 0.112 nan 8.280 nan 0.000 0.473 10 V N 6.759 126.563 119.914 -0.184 0.000 2.311 10 V HA 0.438 4.558 4.120 0.000 0.000 0.275 10 V C -0.543 175.447 176.094 -0.175 0.000 1.022 10 V CA 0.118 62.336 62.300 -0.136 0.000 0.830 10 V CB 0.869 32.641 31.823 -0.084 0.000 1.012 10 V HN 0.936 nan 8.190 nan 0.000 0.452 11 T N 1.393 115.881 114.554 -0.109 0.000 2.843 11 T HA 0.514 4.864 4.350 0.000 0.000 0.302 11 T C 0.606 175.276 174.700 -0.050 0.000 1.232 11 T CA -0.156 61.896 62.100 -0.080 0.000 1.009 11 T CB 1.751 70.593 68.868 -0.044 0.000 1.254 11 T HN 0.477 nan 8.240 nan 0.000 0.504 12 E N 0.916 121.088 120.200 -0.048 0.000 2.086 12 E HA -0.199 4.151 4.350 0.000 0.000 0.200 12 E C 1.858 178.416 176.600 -0.071 0.000 1.012 12 E CA 1.737 58.101 56.400 -0.060 0.000 0.812 12 E CB -0.164 29.507 29.700 -0.047 0.000 0.743 12 E HN 0.740 nan 8.360 nan 0.000 0.453 13 K N 0.388 120.764 120.400 -0.040 0.000 2.097 13 K HA -0.024 4.296 4.320 0.000 0.000 0.205 13 K C 2.104 178.672 176.600 -0.052 0.000 1.050 13 K CA 1.053 57.314 56.287 -0.043 0.000 0.938 13 K CB -0.127 32.367 32.500 -0.010 0.000 0.718 13 K HN 0.182 nan 8.250 nan 0.000 0.442 14 A N 0.851 123.659 122.820 -0.020 0.000 2.015 14 A HA -0.122 4.198 4.320 0.000 0.000 0.219 14 A C 2.001 179.529 177.584 -0.093 0.000 1.163 14 A CA 1.099 53.117 52.037 -0.032 0.000 0.646 14 A CB -0.302 18.718 19.000 0.033 0.000 0.806 14 A HN 0.248 nan 8.150 nan 0.000 0.448 15 M N 0.301 119.835 119.600 -0.110 0.000 2.077 15 M HA -0.087 4.393 4.480 0.000 0.000 0.261 15 M C 1.765 177.926 176.300 -0.232 0.000 1.070 15 M CA 1.154 56.365 55.300 -0.149 0.000 1.125 15 M CB -1.774 30.741 32.600 -0.141 0.000 1.339 15 M HN 0.393 nan 8.290 nan 0.000 0.409 16 N N 1.213 119.741 118.700 -0.287 0.000 2.037 16 N HA -0.195 4.545 4.740 0.000 0.000 0.196 16 N C 1.308 176.625 175.510 -0.322 0.000 1.034 16 N CA 1.773 54.539 53.050 -0.474 0.000 0.861 16 N CB -0.641 37.644 38.487 -0.337 0.000 1.039 16 N HN 0.332 nan 8.380 nan 0.000 0.427 17 D N 0.504 120.810 120.400 -0.156 0.000 2.149 17 D HA -0.124 4.516 4.640 0.000 0.000 0.198 17 D C 1.934 178.200 176.300 -0.057 0.000 0.990 17 D CA 0.617 54.575 54.000 -0.071 0.000 0.839 17 D CB -0.171 40.593 40.800 -0.059 0.000 0.948 17 D HN 0.306 nan 8.370 nan 0.000 0.460 18 M N 0.049 119.593 119.600 -0.094 0.000 2.236 18 M HA -0.112 4.368 4.480 0.000 0.000 0.266 18 M C 0.689 176.969 176.300 -0.034 0.000 1.070 18 M CA 1.423 56.682 55.300 -0.069 0.000 1.137 18 M CB 0.281 32.824 32.600 -0.095 0.000 1.378 18 M HN -0.175 nan 8.290 nan 0.000 0.426 19 D N -0.069 120.283 120.400 -0.081 0.000 2.162 19 D HA -0.032 4.608 4.640 0.000 0.000 0.205 19 D C 1.752 178.235 176.300 0.305 0.000 0.964 19 D CA 1.394 55.409 54.000 0.024 0.000 0.847 19 D CB -0.190 40.538 40.800 -0.120 0.000 0.988 19 D HN 0.483 nan 8.370 nan 0.000 0.480 20 F N 0.173 120.116 119.950 -0.011 0.000 2.656 20 F HA 0.173 4.700 4.527 0.000 0.000 0.291 20 F C 1.994 177.789 175.800 -0.008 0.000 1.122 20 F CA 0.061 58.056 58.000 -0.008 0.000 1.427 20 F CB 0.553 39.548 39.000 -0.008 0.000 1.125 20 F HN -0.199 nan 8.300 nan 0.000 0.583 21 Q N -0.249 119.652 119.800 0.167 0.000 2.164 21 Q HA 0.061 4.401 4.340 0.000 0.000 0.226 21 Q C -0.377 175.654 176.000 0.051 0.000 0.813 21 Q CA -0.129 55.728 55.803 0.091 0.000 0.978 21 Q CB 0.611 29.388 28.738 0.066 0.000 1.149 21 Q HN 0.188 nan 8.270 nan 0.000 0.489 22 N N 1.800 120.526 118.700 0.044 0.000 2.746 22 N HA -0.158 4.582 4.740 0.000 0.000 0.250 22 N C -1.569 173.945 175.510 0.007 0.000 1.055 22 N CA 0.779 53.843 53.050 0.024 0.000 0.699 22 N CB -0.532 37.973 38.487 0.029 0.000 0.919 22 N HN 0.119 nan 8.380 nan 0.000 0.548 23 K N 0.579 120.972 120.400 -0.013 0.000 2.397 23 K HA 0.525 4.845 4.320 0.000 0.000 0.253 23 K C -0.583 175.970 176.600 -0.078 0.000 0.932 23 K CA -0.687 55.584 56.287 -0.027 0.000 0.795 23 K CB 1.481 33.968 32.500 -0.023 0.000 1.159 23 K HN 0.078 nan 8.250 nan 0.000 0.424 24 L N 3.036 124.203 121.223 -0.093 0.000 2.322 24 L HA 0.392 4.732 4.340 0.000 0.000 0.281 24 L C -0.292 176.364 176.870 -0.357 0.000 1.014 24 L CA -0.776 53.903 54.840 -0.268 0.000 0.815 24 L CB 1.726 43.627 42.059 -0.263 0.000 1.247 24 L HN 0.472 nan 8.230 nan 0.000 0.421 25 Q N 2.659 122.163 119.800 -0.493 0.000 2.256 25 Q HA 0.631 4.971 4.340 0.000 0.000 0.257 25 Q C -1.536 174.102 176.000 -0.605 0.000 0.936 25 Q CA -0.412 55.179 55.803 -0.354 0.000 0.903 25 Q CB 2.299 30.933 28.738 -0.172 0.000 1.263 25 Q HN 0.355 nan 8.270 nan 0.000 0.440 26 F N 0.033 119.956 119.950 -0.046 0.000 2.588 26 F HA 0.583 5.110 4.527 0.000 0.000 0.310 26 F C -0.319 175.421 175.800 -0.100 0.000 1.082 26 F CA -1.135 56.832 58.000 -0.055 0.000 0.929 26 F CB 1.587 40.556 39.000 -0.052 0.000 1.254 26 F HN 0.492 nan 8.300 nan 0.000 0.455 27 A N 2.276 125.098 122.820 0.003 0.000 2.269 27 A HA 0.707 5.027 4.320 0.000 0.000 0.302 27 A C -0.645 176.914 177.584 -0.041 0.000 1.266 27 A CA -0.467 51.491 52.037 -0.132 0.000 0.894 27 A CB 0.243 18.911 19.000 -0.553 0.000 1.147 27 A HN 0.931 nan 8.150 nan 0.000 0.537 28 V N 0.393 120.316 119.914 0.015 0.000 3.074 28 V HA 0.555 4.675 4.120 0.000 0.000 0.314 28 V C -0.271 175.851 176.094 0.046 0.000 1.117 28 V CA -1.103 61.227 62.300 0.050 0.000 1.014 28 V CB 1.809 33.668 31.823 0.060 0.000 1.057 28 V HN 0.757 nan 8.190 nan 0.000 0.438 29 D N 2.343 122.798 120.400 0.093 0.000 2.458 29 D HA 0.012 4.652 4.640 0.000 0.000 0.243 29 D C 0.961 177.211 176.300 -0.083 0.000 1.146 29 D CA 0.607 54.605 54.000 -0.004 0.000 0.877 29 D CB 1.356 42.175 40.800 0.030 0.000 1.176 29 D HN 0.866 nan 8.370 nan 0.000 0.461 30 D N 3.569 123.881 120.400 -0.147 0.000 2.351 30 D HA -0.192 4.448 4.640 0.000 0.000 0.216 30 D C 0.953 177.151 176.300 -0.170 0.000 0.968 30 D CA 0.550 54.472 54.000 -0.129 0.000 0.899 30 D CB -0.010 40.720 40.800 -0.116 0.000 0.907 30 D HN 0.451 nan 8.370 nan 0.000 0.514 31 R N 0.411 120.701 120.500 -0.350 0.000 2.310 31 R HA 0.310 4.650 4.340 0.000 0.000 0.202 31 R C 0.849 177.156 176.300 0.011 0.000 0.933 31 R CA 0.064 55.973 56.100 -0.318 0.000 1.054 31 R CB 0.366 30.210 30.300 -0.761 0.000 0.985 31 R HN 0.073 nan 8.270 nan 0.000 0.489 32 A N 1.681 124.564 122.820 0.106 0.000 2.327 32 A HA 0.375 4.695 4.320 0.000 0.000 0.283 32 A C 0.469 178.125 177.584 0.120 0.000 1.127 32 A CA -0.479 51.715 52.037 0.262 0.000 0.810 32 A CB 0.720 19.899 19.000 0.298 0.000 1.066 32 A HN 0.267 nan 8.150 nan 0.000 0.492 33 S N 1.749 117.514 115.700 0.109 0.000 2.738 33 S HA 0.369 4.839 4.470 0.000 0.000 0.284 33 S C 0.811 175.437 174.600 0.044 0.000 1.146 33 S CA -0.335 57.902 58.200 0.061 0.000 0.997 33 S CB 0.876 64.107 63.200 0.053 0.000 1.081 33 S HN 0.636 nan 8.310 nan 0.000 0.553 34 K N 0.275 120.692 120.400 0.029 0.000 2.057 34 K HA -0.004 4.316 4.320 0.000 0.000 0.207 34 K C 2.266 178.875 176.600 0.016 0.000 1.049 34 K CA 1.333 57.632 56.287 0.021 0.000 0.931 34 K CB -1.000 31.510 32.500 0.016 0.000 0.714 34 K HN 0.781 nan 8.250 nan 0.000 0.440 35 G N 1.652 110.462 108.800 0.016 0.000 2.446 35 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 35 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 35 G C 1.183 176.086 174.900 0.004 0.000 1.168 35 G CA 0.892 45.997 45.100 0.009 0.000 0.771 35 G HN 0.342 nan 8.290 nan 0.000 0.551 36 E N 0.037 120.245 120.200 0.013 0.000 2.051 36 E HA -0.084 4.266 4.350 0.000 0.000 0.192 36 E C 2.732 179.328 176.600 -0.006 0.000 0.991 36 E CA 1.011 57.413 56.400 0.005 0.000 0.799 36 E CB -0.227 29.496 29.700 0.037 0.000 0.748 36 E HN 0.299 nan 8.360 nan 0.000 0.449 37 V N 1.723 121.641 119.914 0.006 0.000 2.332 37 V HA -0.305 3.815 4.120 0.000 0.000 0.248 37 V C 2.379 178.442 176.094 -0.052 0.000 1.055 37 V CA 1.885 64.172 62.300 -0.022 0.000 1.038 37 V CB -0.836 30.987 31.823 -0.001 0.000 0.651 37 V HN 0.324 nan 8.190 nan 0.000 0.450 38 A N 0.047 122.852 122.820 -0.025 0.000 1.858 38 A HA -0.251 4.069 4.320 0.000 0.000 0.216 38 A C 2.055 179.623 177.584 -0.028 0.000 1.190 38 A CA 2.062 54.086 52.037 -0.022 0.000 0.617 38 A CB -0.688 18.309 19.000 -0.005 0.000 0.827 38 A HN 0.545 nan 8.150 nan 0.000 0.443 39 D N 0.115 120.500 120.400 -0.026 0.000 2.087 39 D HA -0.115 4.525 4.640 0.000 0.000 0.192 39 D C 2.331 178.609 176.300 -0.036 0.000 0.993 39 D CA 1.715 55.699 54.000 -0.027 0.000 0.828 39 D CB -0.759 40.023 40.800 -0.030 0.000 0.968 39 D HN 0.394 nan 8.370 nan 0.000 0.448 40 A N 1.022 123.810 122.820 -0.054 0.000 1.915 40 A HA -0.247 4.073 4.320 0.000 0.000 0.220 40 A C 2.628 180.179 177.584 -0.054 0.000 1.198 40 A CA 2.220 54.218 52.037 -0.065 0.000 0.647 40 A CB -1.031 17.920 19.000 -0.083 0.000 0.825 40 A HN 0.182 nan 8.150 nan 0.000 0.456 41 V N -0.102 119.756 119.914 -0.093 0.000 2.295 41 V HA -0.283 3.837 4.120 0.000 0.000 0.246 41 V C 2.430 178.568 176.094 0.072 0.000 1.049 41 V CA 2.321 64.570 62.300 -0.085 0.000 1.024 41 V CB -0.934 30.775 31.823 -0.190 0.000 0.648 41 V HN 0.661 nan 8.190 nan 0.000 0.447 42 E N 0.027 120.246 120.200 0.030 0.000 2.085 42 E HA -0.259 4.091 4.350 0.000 0.000 0.194 42 E C 2.203 178.837 176.600 0.056 0.000 0.994 42 E CA 1.616 58.046 56.400 0.050 0.000 0.801 42 E CB -0.187 29.526 29.700 0.021 0.000 0.743 42 E HN 0.711 nan 8.360 nan 0.000 0.453 43 E N 0.422 120.637 120.200 0.024 0.000 2.152 43 E HA -0.148 4.202 4.350 0.000 0.000 0.192 43 E C 2.172 178.763 176.600 -0.015 0.000 0.983 43 E CA 0.543 56.943 56.400 -0.000 0.000 0.818 43 E CB 0.077 29.762 29.700 -0.024 0.000 0.758 43 E HN 0.151 nan 8.360 nan 0.000 0.467 44 Q N -0.541 119.260 119.800 0.002 0.000 2.187 44 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 44 Q C 0.854 176.669 176.000 -0.309 0.000 0.957 44 Q CA 1.143 56.853 55.803 -0.156 0.000 0.857 44 Q CB 0.291 28.919 28.738 -0.183 0.000 0.929 44 Q HN 0.449 nan 8.270 nan 0.000 0.453 45 Y N -0.349 119.949 120.300 -0.004 0.000 2.500 45 Y HA 0.182 4.732 4.550 0.000 0.000 0.246 45 Y C -0.075 175.837 175.900 0.020 0.000 1.146 45 Y CA -0.894 57.220 58.100 0.024 0.000 1.230 45 Y CB 0.671 39.165 38.460 0.058 0.000 1.214 45 Y HN 0.007 nan 8.280 nan 0.000 0.526 46 D N 1.704 122.181 120.400 0.128 0.000 2.828 46 D HA -0.132 4.508 4.640 0.000 0.000 0.241 46 D C -0.634 175.717 176.300 0.086 0.000 1.142 46 D CA 0.980 55.027 54.000 0.077 0.000 0.755 46 D CB -0.762 40.068 40.800 0.049 0.000 1.014 46 D HN 0.247 nan 8.370 nan 0.000 0.420 47 V N -1.782 118.185 119.914 0.088 0.000 3.105 47 V HA 0.829 4.949 4.120 0.000 0.000 0.311 47 V C 0.260 176.382 176.094 0.047 0.000 1.287 47 V CA -0.586 61.756 62.300 0.069 0.000 1.066 47 V CB 2.158 34.028 31.823 0.078 0.000 1.105 47 V HN 0.109 nan 8.190 nan 0.000 0.462 48 T N 1.148 115.724 114.554 0.037 0.000 2.791 48 T HA 0.595 4.945 4.350 0.000 0.000 0.288 48 T C -0.498 174.217 174.700 0.025 0.000 0.999 48 T CA -0.211 61.905 62.100 0.027 0.000 0.952 48 T CB 1.146 70.028 68.868 0.022 0.000 0.938 48 T HN 0.667 nan 8.240 nan 0.000 0.444 49 V N 4.506 124.433 119.914 0.021 0.000 2.461 49 V HA 0.187 4.307 4.120 0.000 0.000 0.275 49 V C 1.083 177.187 176.094 0.017 0.000 1.047 49 V CA -0.219 62.093 62.300 0.020 0.000 0.955 49 V CB 1.230 33.062 31.823 0.015 0.000 0.988 49 V HN 0.822 nan 8.190 nan 0.000 0.471 50 E N 2.773 122.984 120.200 0.018 0.000 2.127 50 E HA 0.080 4.430 4.350 0.000 0.000 0.191 50 E C 0.599 177.208 176.600 0.014 0.000 0.964 50 E CA 0.534 56.944 56.400 0.015 0.000 0.832 50 E CB 0.502 30.212 29.700 0.016 0.000 0.790 50 E HN 0.772 nan 8.360 nan 0.000 0.465 51 Q N -0.265 119.545 119.800 0.017 0.000 2.435 51 Q HA 0.449 4.789 4.340 0.000 0.000 0.282 51 Q C -1.905 174.107 176.000 0.020 0.000 1.020 51 Q CA -0.447 55.365 55.803 0.015 0.000 0.820 51 Q CB 2.343 31.089 28.738 0.013 0.000 1.436 51 Q HN -0.109 nan 8.270 nan 0.000 0.395 52 V N 2.939 122.864 119.914 0.018 0.000 2.709 52 V HA 0.573 4.693 4.120 0.000 0.000 0.308 52 V C -0.928 175.175 176.094 0.015 0.000 1.062 52 V CA -0.740 61.574 62.300 0.023 0.000 0.901 52 V CB 2.242 34.079 31.823 0.024 0.000 1.003 52 V HN 0.783 nan 8.190 nan 0.000 0.425 53 N N 1.895 120.603 118.700 0.013 0.000 2.258 53 N HA 0.679 5.419 4.740 0.000 0.000 0.299 53 N C -0.782 174.727 175.510 -0.002 0.000 1.047 53 N CA -0.378 52.674 53.050 0.003 0.000 0.814 53 N CB 2.886 41.371 38.487 -0.004 0.000 1.413 53 N HN 0.818 nan 8.380 nan 0.000 0.478 54 T N -1.346 113.205 114.554 -0.005 0.000 2.930 54 T HA 0.509 4.859 4.350 0.000 0.000 0.290 54 T C -0.679 174.008 174.700 -0.021 0.000 1.052 54 T CA -0.773 61.321 62.100 -0.011 0.000 1.017 54 T CB 2.754 71.621 68.868 -0.002 0.000 1.137 54 T HN 0.452 nan 8.240 nan 0.000 0.511 55 Q N 0.833 120.615 119.800 -0.030 0.000 2.327 55 Q HA 0.242 4.582 4.340 0.000 0.000 0.265 55 Q C -1.679 174.300 176.000 -0.034 0.000 0.993 55 Q CA -0.669 55.114 55.803 -0.034 0.000 0.885 55 Q CB 1.697 30.406 28.738 -0.048 0.000 1.379 55 Q HN 0.723 nan 8.270 nan 0.000 0.408 56 N N 2.815 121.499 118.700 -0.027 0.000 2.482 56 N HA 0.153 4.893 4.740 0.000 0.000 0.242 56 N C -0.796 174.701 175.510 -0.022 0.000 1.100 56 N CA 0.213 53.248 53.050 -0.025 0.000 0.946 56 N CB 1.241 39.714 38.487 -0.024 0.000 1.227 56 N HN 0.512 nan 8.380 nan 0.000 0.508 57 T N 2.289 116.830 114.554 -0.021 0.000 2.900 57 T HA 0.046 4.396 4.350 0.000 0.000 0.307 57 T C 1.756 176.455 174.700 -0.001 0.000 1.065 57 T CA -0.122 61.970 62.100 -0.012 0.000 1.105 57 T CB 0.612 69.476 68.868 -0.006 0.000 0.979 57 T HN 0.227 nan 8.240 nan 0.000 0.544 58 M N 2.223 121.825 119.600 0.004 0.000 2.752 58 M HA 0.049 4.529 4.480 0.000 0.000 0.214 58 M C 0.242 176.550 176.300 0.014 0.000 1.123 58 M CA 0.411 55.715 55.300 0.006 0.000 1.017 58 M CB -1.065 31.539 32.600 0.006 0.000 1.785 58 M HN 0.443 nan 8.290 nan 0.000 0.499 59 D N -0.911 119.501 120.400 0.020 0.000 2.469 59 D HA 0.302 4.942 4.640 0.000 0.000 0.213 59 D C 1.516 177.830 176.300 0.023 0.000 1.135 59 D CA 0.640 54.658 54.000 0.030 0.000 0.834 59 D CB 0.713 41.545 40.800 0.054 0.000 1.009 59 D HN 0.457 nan 8.370 nan 0.000 0.507 60 G N 1.034 109.840 108.800 0.010 0.000 2.176 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 60 G C 0.312 175.209 174.900 -0.004 0.000 0.979 60 G CA 0.191 45.291 45.100 -0.000 0.000 0.641 60 G HN 0.394 nan 8.290 nan 0.000 0.530 61 E N -0.433 119.772 120.200 0.008 0.000 2.303 61 E HA 0.636 4.986 4.350 0.000 0.000 0.254 61 E C -0.253 176.341 176.600 -0.009 0.000 0.979 61 E CA -0.971 55.432 56.400 0.005 0.000 0.843 61 E CB 1.417 31.139 29.700 0.037 0.000 1.245 61 E HN 0.165 nan 8.360 nan 0.000 0.413 62 K N 1.415 121.807 120.400 -0.015 0.000 2.274 62 K HA 0.245 4.565 4.320 0.000 0.000 0.262 62 K C -1.121 175.464 176.600 -0.025 0.000 0.961 62 K CA -0.562 55.712 56.287 -0.022 0.000 0.833 62 K CB 1.226 33.713 32.500 -0.020 0.000 1.102 62 K HN 0.298 nan 8.250 nan 0.000 0.436 63 K N 2.901 123.270 120.400 -0.051 0.000 2.206 63 K HA 0.513 4.833 4.320 0.000 0.000 0.264 63 K C -1.553 175.015 176.600 -0.054 0.000 0.967 63 K CA -0.606 55.627 56.287 -0.091 0.000 0.844 63 K CB 1.659 34.032 32.500 -0.212 0.000 1.099 63 K HN 0.635 nan 8.250 nan 0.000 0.441 64 A N 3.692 126.509 122.820 -0.005 0.000 2.318 64 A HA 0.485 4.805 4.320 0.000 0.000 0.317 64 A C -1.068 176.543 177.584 0.045 0.000 1.159 64 A CA -0.771 51.288 52.037 0.036 0.000 0.799 64 A CB 1.350 20.399 19.000 0.083 0.000 1.194 64 A HN 0.473 nan 8.150 nan 0.000 0.479 65 V N 3.528 123.450 119.914 0.014 0.000 2.333 65 V HA 0.357 4.477 4.120 0.000 0.000 0.274 65 V C -0.201 175.916 176.094 0.038 0.000 1.028 65 V CA -0.446 61.854 62.300 0.001 0.000 0.851 65 V CB 0.919 32.727 31.823 -0.026 0.000 1.000 65 V HN 0.588 nan 8.190 nan 0.000 0.456 66 V N 5.619 125.577 119.914 0.073 0.000 2.398 66 V HA 0.498 4.618 4.120 0.000 0.000 0.286 66 V C 0.224 176.347 176.094 0.049 0.000 1.026 66 V CA -0.726 61.626 62.300 0.087 0.000 0.868 66 V CB 1.630 33.562 31.823 0.183 0.000 0.982 66 V HN 0.849 nan 8.190 nan 0.000 0.443 67 R N 4.641 125.162 120.500 0.034 0.000 2.255 67 R HA 0.605 4.945 4.340 0.000 0.000 0.326 67 R C -0.907 175.408 176.300 0.026 0.000 0.986 67 R CA -0.567 55.547 56.100 0.023 0.000 0.847 67 R CB 0.834 31.145 30.300 0.018 0.000 1.111 67 R HN 0.696 nan 8.270 nan 0.000 0.452 68 L N 2.722 123.960 121.223 0.024 0.000 2.439 68 L HA 0.275 4.615 4.340 0.000 0.000 0.261 68 L C 0.793 177.676 176.870 0.022 0.000 1.153 68 L CA -0.543 54.312 54.840 0.025 0.000 0.808 68 L CB 1.456 43.530 42.059 0.025 0.000 1.126 68 L HN 0.750 nan 8.230 nan 0.000 0.460 69 S N -0.099 115.615 115.700 0.022 0.000 2.584 69 S HA 0.036 4.506 4.470 0.000 0.000 0.270 69 S C 0.775 175.387 174.600 0.020 0.000 1.346 69 S CA -0.524 57.687 58.200 0.019 0.000 1.018 69 S CB 0.809 64.020 63.200 0.018 0.000 0.899 69 S HN 0.682 nan 8.310 nan 0.000 0.542 70 E N 0.332 120.542 120.200 0.018 0.000 2.267 70 E HA -0.208 4.142 4.350 0.000 0.000 0.197 70 E C 1.325 177.936 176.600 0.018 0.000 0.998 70 E CA 1.107 57.517 56.400 0.017 0.000 0.830 70 E CB -0.105 29.604 29.700 0.014 0.000 0.751 70 E HN 0.738 nan 8.360 nan 0.000 0.491 71 D N 0.974 121.385 120.400 0.018 0.000 2.144 71 D HA -0.107 4.533 4.640 0.000 0.000 0.199 71 D C 0.201 176.515 176.300 0.023 0.000 0.984 71 D CA 0.858 54.869 54.000 0.019 0.000 0.834 71 D CB 0.191 41.003 40.800 0.019 0.000 0.955 71 D HN 0.102 nan 8.370 nan 0.000 0.465 72 D N 0.383 120.799 120.400 0.026 0.000 2.277 72 D HA 0.136 4.776 4.640 0.000 0.000 0.250 72 D C -0.438 175.879 176.300 0.029 0.000 1.032 72 D CA -0.289 53.729 54.000 0.031 0.000 0.947 72 D CB 1.607 42.429 40.800 0.036 0.000 1.159 72 D HN 0.035 nan 8.370 nan 0.000 0.460 73 D N 0.180 120.598 120.400 0.031 0.000 2.462 73 D HA 0.294 4.934 4.640 0.000 0.000 0.245 73 D C 0.579 176.894 176.300 0.024 0.000 1.122 73 D CA -0.617 53.400 54.000 0.028 0.000 0.864 73 D CB 1.739 42.557 40.800 0.029 0.000 1.098 73 D HN 0.327 nan 8.370 nan 0.000 0.541 74 A N 4.167 126.995 122.820 0.014 0.000 1.892 74 A HA -0.275 4.045 4.320 0.000 0.000 0.218 74 A C 1.933 179.513 177.584 -0.006 0.000 1.188 74 A CA 1.658 53.692 52.037 -0.006 0.000 0.631 74 A CB -0.460 18.527 19.000 -0.021 0.000 0.822 74 A HN 0.748 nan 8.150 nan 0.000 0.447 75 Q N -0.637 119.165 119.800 0.003 0.000 2.096 75 Q HA -0.265 4.075 4.340 0.000 0.000 0.208 75 Q C 2.079 178.088 176.000 0.015 0.000 0.993 75 Q CA 2.040 57.846 55.803 0.005 0.000 0.862 75 Q CB -0.283 28.466 28.738 0.018 0.000 0.915 75 Q HN 0.804 nan 8.270 nan 0.000 0.416 76 E N -0.178 120.038 120.200 0.026 0.000 2.072 76 E HA -0.137 4.213 4.350 0.000 0.000 0.191 76 E C 2.171 178.804 176.600 0.054 0.000 0.985 76 E CA 1.279 57.701 56.400 0.037 0.000 0.801 76 E CB 0.004 29.727 29.700 0.038 0.000 0.750 76 E HN 0.145 nan 8.360 nan 0.000 0.452 77 V N 1.699 121.649 119.914 0.060 0.000 2.332 77 V HA -0.289 3.831 4.120 0.000 0.000 0.248 77 V C 2.377 178.541 176.094 0.116 0.000 1.055 77 V CA 1.984 64.346 62.300 0.104 0.000 1.038 77 V CB -0.755 31.114 31.823 0.076 0.000 0.651 77 V HN 0.312 nan 8.190 nan 0.000 0.450 78 A N 0.624 123.473 122.820 0.048 0.000 2.014 78 A HA -0.148 4.172 4.320 0.000 0.000 0.218 78 A C 2.494 180.111 177.584 0.055 0.000 1.163 78 A CA 1.785 53.845 52.037 0.039 0.000 0.652 78 A CB -0.624 18.358 19.000 -0.029 0.000 0.808 78 A HN 0.689 nan 8.150 nan 0.000 0.449 79 S N 0.895 116.623 115.700 0.046 0.000 2.447 79 S HA -0.177 4.293 4.470 0.000 0.000 0.233 79 S C 1.784 176.415 174.600 0.051 0.000 1.006 79 S CA 0.964 59.187 58.200 0.039 0.000 0.957 79 S CB -0.486 62.732 63.200 0.030 0.000 0.773 79 S HN 0.754 nan 8.310 nan 0.000 0.507 80 R N 1.725 122.268 120.500 0.072 0.000 2.313 80 R HA 0.309 4.649 4.340 0.000 0.000 0.199 80 R C 0.950 177.294 176.300 0.074 0.000 0.958 80 R CA 0.257 56.399 56.100 0.069 0.000 1.047 80 R CB -0.853 29.492 30.300 0.074 0.000 0.955 80 R HN 0.694 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.625 120.570 0.091 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.356 61.300 0.094 0.000 0.000 81 I CB 0.000 38.096 38.000 0.159 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000