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 5hoh_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACDYTcGSAC YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.007 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 C N 1.516 120.811 119.300 -0.008 0.000 2.400 2 C HA 0.413 4.873 4.460 0.000 0.000 0.457 2 C C 0.617 175.590 174.990 -0.029 0.000 1.020 2 C CA -0.139 58.877 59.018 -0.004 0.000 1.258 2 C CB -2.374 25.356 27.740 -0.017 0.000 1.532 2 C HN 0.594 nan 8.230 nan 0.000 0.537 3 D N 1.462 121.845 120.400 -0.029 0.000 2.183 3 D HA -0.013 4.627 4.640 0.000 0.000 0.203 3 D C -0.228 175.819 176.300 -0.421 0.000 0.969 3 D CA 1.560 55.434 54.000 -0.209 0.000 0.842 3 D CB 0.125 40.812 40.800 -0.188 0.000 0.957 3 D HN 0.665 nan 8.370 nan 0.000 0.484 4 Y N -0.417 119.923 120.300 0.067 0.000 2.373 4 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 4 Y C -0.191 175.767 175.900 0.096 0.000 0.979 4 Y CA -0.752 57.397 58.100 0.083 0.000 1.080 4 Y CB 2.205 40.733 38.460 0.113 0.000 1.190 4 Y HN -0.414 nan 8.280 nan 0.000 0.446 5 T N 2.899 117.564 114.554 0.186 0.000 2.821 5 T HA 0.316 4.667 4.350 0.000 0.000 0.307 5 T C -0.822 173.953 174.700 0.125 0.000 1.034 5 T CA -0.442 61.722 62.100 0.107 0.000 0.953 5 T CB -0.237 68.658 68.868 0.044 0.000 0.968 5 T HN 0.631 nan 8.240 nan 0.000 0.462 6 c N 4.123 122.806 118.600 0.139 0.000 2.206 6 c HA 0.754 5.324 4.570 0.000 0.000 0.324 6 c C 1.704 175.845 174.090 0.085 0.000 1.120 6 c CA -0.220 56.194 56.329 0.141 0.000 1.546 6 c CB -1.104 41.547 42.510 0.237 0.000 2.023 6 c HN 1.262 nan 8.230 nan 0.000 0.448 7 G N 4.003 112.844 108.800 0.068 0.000 2.574 7 G HA2 -0.332 3.628 3.960 0.000 0.000 0.301 7 G HA3 -0.332 3.628 3.960 0.000 0.000 0.301 7 G C 1.129 176.042 174.900 0.022 0.000 1.166 7 G CA 0.821 45.950 45.100 0.048 0.000 0.971 7 G HN 1.226 nan 8.290 nan 0.000 0.542 8 S N 0.637 116.341 115.700 0.006 0.000 2.556 8 S HA 0.677 5.147 4.470 0.000 0.000 0.216 8 S C 1.001 175.567 174.600 -0.057 0.000 0.970 8 S CA 1.207 59.396 58.200 -0.017 0.000 0.912 8 S CB 0.403 63.596 63.200 -0.013 0.000 0.790 8 S HN 2.052 nan 8.310 nan 0.000 0.504 9 A N 0.721 123.494 122.820 -0.078 0.000 2.363 9 A HA 0.599 4.919 4.320 0.000 0.000 0.270 9 A C -0.172 177.239 177.584 -0.288 0.000 1.121 9 A CA -0.522 51.383 52.037 -0.221 0.000 0.800 9 A CB 0.257 19.105 19.000 -0.253 0.000 1.052 9 A HN 0.523 nan 8.150 nan 0.000 0.493 10 C N 2.616 121.676 119.300 -0.400 0.000 2.319 10 C HA 0.709 5.169 4.460 0.000 0.000 0.323 10 C C -1.091 173.667 174.990 -0.385 0.000 1.277 10 C CA -0.409 58.448 59.018 -0.269 0.000 1.517 10 C CB -0.867 26.790 27.740 -0.139 0.000 2.206 10 C HN 0.731 nan 8.230 nan 0.000 0.486 11 Y N 2.185 122.535 120.300 0.084 0.000 2.485 11 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 11 Y C 0.669 176.652 175.900 0.137 0.000 0.998 11 Y CA -0.474 57.686 58.100 0.100 0.000 1.059 11 Y CB 1.635 40.153 38.460 0.097 0.000 1.234 11 Y HN 0.649 nan 8.280 nan 0.000 0.461 12 S N -0.561 115.307 115.700 0.281 0.000 2.722 12 S HA 0.336 4.806 4.470 0.000 0.000 0.292 12 S C 0.744 175.480 174.600 0.226 0.000 1.135 12 S CA -0.439 57.876 58.200 0.191 0.000 1.003 12 S CB 1.526 64.793 63.200 0.111 0.000 1.067 12 S HN 0.604 nan 8.310 nan 0.000 0.546 13 S N 1.120 116.925 115.700 0.175 0.000 2.400 13 S HA -0.091 4.380 4.470 0.000 0.000 0.232 13 S C 2.033 176.691 174.600 0.097 0.000 1.025 13 S CA 1.563 59.866 58.200 0.172 0.000 0.993 13 S CB -0.669 62.595 63.200 0.106 0.000 0.808 13 S HN 0.719 nan 8.310 nan 0.000 0.478 14 S N 1.475 117.221 115.700 0.077 0.000 2.383 14 S HA -0.105 4.365 4.470 0.000 0.000 0.227 14 S C 1.534 176.164 174.600 0.050 0.000 1.026 14 S CA 1.062 59.292 58.200 0.049 0.000 0.981 14 S CB -0.402 62.824 63.200 0.044 0.000 0.818 14 S HN 0.485 nan 8.310 nan 0.000 0.472 15 D N 1.182 121.633 120.400 0.084 0.000 2.097 15 D HA -0.066 4.574 4.640 0.000 0.000 0.195 15 D C 2.094 178.392 176.300 -0.003 0.000 0.989 15 D CA 0.877 54.929 54.000 0.086 0.000 0.827 15 D CB -0.547 40.380 40.800 0.212 0.000 0.966 15 D HN 0.210 nan 8.370 nan 0.000 0.456 16 V N 0.703 120.591 119.914 -0.043 0.000 2.295 16 V HA -0.213 3.907 4.120 0.000 0.000 0.246 16 V C 2.624 178.657 176.094 -0.102 0.000 1.049 16 V CA 1.812 64.017 62.300 -0.158 0.000 1.024 16 V CB -0.613 31.063 31.823 -0.246 0.000 0.648 16 V HN 0.177 nan 8.190 nan 0.000 0.447 17 S N -0.596 115.070 115.700 -0.057 0.000 2.370 17 S HA -0.227 4.243 4.470 0.000 0.000 0.226 17 S C 2.084 176.646 174.600 -0.064 0.000 1.033 17 S CA 2.356 60.518 58.200 -0.064 0.000 1.011 17 S CB -0.366 62.813 63.200 -0.036 0.000 0.852 17 S HN 0.708 nan 8.310 nan 0.000 0.457 18 T N 1.695 116.232 114.554 -0.028 0.000 2.777 18 T HA 0.083 4.433 4.350 0.000 0.000 0.266 18 T C 2.046 176.750 174.700 0.007 0.000 1.040 18 T CA 1.200 63.294 62.100 -0.010 0.000 1.141 18 T CB -0.558 68.323 68.868 0.020 0.000 0.868 18 T HN 0.499 nan 8.240 nan 0.000 0.444 19 A N 1.196 124.035 122.820 0.033 0.000 1.873 19 A HA -0.136 4.184 4.320 0.000 0.000 0.215 19 A C 2.274 179.896 177.584 0.062 0.000 1.186 19 A CA 1.738 53.869 52.037 0.157 0.000 0.616 19 A CB -0.750 18.323 19.000 0.121 0.000 0.823 19 A HN 0.535 nan 8.150 nan 0.000 0.442 20 Q N -0.449 119.311 119.800 -0.067 0.000 2.061 20 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 20 Q C 2.199 177.942 176.000 -0.428 0.000 0.984 20 Q CA 1.785 57.441 55.803 -0.244 0.000 0.846 20 Q CB -0.362 28.248 28.738 -0.214 0.000 0.902 20 Q HN 0.602 nan 8.270 nan 0.000 0.421 21 A N 0.707 123.365 122.820 -0.269 0.000 1.908 21 A HA -0.156 4.164 4.320 0.000 0.000 0.218 21 A C 2.272 179.692 177.584 -0.273 0.000 1.181 21 A CA 1.801 53.698 52.037 -0.234 0.000 0.627 21 A CB -0.981 17.938 19.000 -0.136 0.000 0.818 21 A HN 0.576 nan 8.150 nan 0.000 0.445 22 A N -0.618 122.040 122.820 -0.271 0.000 1.902 22 A HA 0.129 4.449 4.320 0.000 0.000 0.217 22 A C 2.403 179.516 177.584 -0.785 0.000 1.181 22 A CA 1.937 53.783 52.037 -0.319 0.000 0.623 22 A CB -1.315 17.668 19.000 -0.028 0.000 0.818 22 A HN 0.731 nan 8.150 nan 0.000 0.443 23 G N -2.258 105.737 108.800 -1.341 0.000 2.403 23 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 23 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 23 G C 1.531 176.002 174.900 -0.713 0.000 1.154 23 G CA 1.123 45.244 45.100 -1.631 0.000 0.784 23 G HN 0.543 nan 8.290 nan 0.000 0.538 24 Y N 1.484 121.212 120.300 -0.952 0.000 2.293 24 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 24 Y C 2.667 178.374 175.900 -0.322 0.000 1.137 24 Y CA 1.775 59.457 58.100 -0.697 0.000 1.202 24 Y CB -0.002 37.987 38.460 -0.785 0.000 0.990 24 Y HN 0.168 nan 8.280 nan 0.000 0.537 25 K N 0.604 120.796 120.400 -0.346 0.000 2.057 25 K HA -0.125 4.195 4.320 0.000 0.000 0.207 25 K C 1.912 178.339 176.600 -0.287 0.000 1.049 25 K CA 1.885 58.002 56.287 -0.284 0.000 0.931 25 K CB -0.731 31.652 32.500 -0.195 0.000 0.714 25 K HN 0.456 nan 8.250 nan 0.000 0.440 26 L N -0.253 120.798 121.223 -0.287 0.000 2.093 26 L HA -0.159 4.181 4.340 0.000 0.000 0.208 26 L C 2.515 179.288 176.870 -0.163 0.000 1.085 26 L CA 1.649 56.381 54.840 -0.181 0.000 0.755 26 L CB -0.648 41.330 42.059 -0.134 0.000 0.904 26 L HN 0.421 nan 8.230 nan 0.000 0.435 27 H N 0.273 119.168 119.070 -0.292 0.000 2.353 27 H HA -0.222 4.334 4.556 0.000 0.000 0.300 27 H C 2.182 177.290 175.328 -0.366 0.000 1.090 27 H CA 2.111 57.968 56.048 -0.318 0.000 1.327 27 H CB 0.088 29.623 29.762 -0.378 0.000 1.383 27 H HN 0.276 nan 8.280 nan 0.000 0.508 28 E N -0.492 119.324 120.200 -0.641 0.000 2.077 28 E HA -0.162 4.188 4.350 0.000 0.000 0.193 28 E C 1.132 177.508 176.600 -0.372 0.000 0.989 28 E CA 1.346 57.392 56.400 -0.590 0.000 0.800 28 E CB 0.058 29.435 29.700 -0.539 0.000 0.746 28 E HN 0.581 nan 8.360 nan 0.000 0.452 29 D N -0.992 119.242 120.400 -0.277 0.000 2.347 29 D HA 0.023 4.663 4.640 0.000 0.000 0.215 29 D C 0.895 177.104 176.300 -0.152 0.000 0.976 29 D CA 0.996 54.891 54.000 -0.176 0.000 0.884 29 D CB 0.279 41.004 40.800 -0.126 0.000 0.915 29 D HN 0.352 nan 8.370 nan 0.000 0.526 30 G N 1.097 109.780 108.800 -0.194 0.000 2.225 30 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 30 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 30 G C -0.080 174.790 174.900 -0.049 0.000 1.060 30 G CA 0.079 45.099 45.100 -0.134 0.000 0.833 30 G HN 0.359 nan 8.290 nan 0.000 0.498 31 E N -0.539 119.645 120.200 -0.027 0.000 2.299 31 E HA 0.758 5.108 4.350 0.000 0.000 0.265 31 E C 0.179 176.840 176.600 0.101 0.000 0.911 31 E CA -0.312 56.106 56.400 0.031 0.000 0.789 31 E CB 1.925 31.637 29.700 0.020 0.000 1.246 31 E HN 0.437 nan 8.360 nan 0.000 0.427 32 T N -2.206 112.432 114.554 0.139 0.000 2.896 32 T HA 0.726 5.076 4.350 0.000 0.000 0.297 32 T C -0.514 174.326 174.700 0.234 0.000 1.108 32 T CA -0.832 61.406 62.100 0.230 0.000 1.004 32 T CB 1.306 70.298 68.868 0.207 0.000 1.159 32 T HN 0.366 nan 8.240 nan 0.000 0.499 33 V N -2.426 117.690 119.914 0.337 0.000 3.159 33 V HA 1.010 5.130 4.120 0.000 0.000 0.308 33 V C 0.353 176.655 176.094 0.347 0.000 1.190 33 V CA -0.175 62.288 62.300 0.272 0.000 1.037 33 V CB 0.793 32.755 31.823 0.231 0.000 1.060 33 V HN 2.277 nan 8.190 nan 0.000 0.437 34 G N 1.761 110.704 108.800 0.239 0.000 2.730 34 G HA2 0.038 3.998 3.960 0.000 0.000 0.686 34 G HA3 0.038 3.998 3.960 0.000 0.000 0.686 34 G C 0.624 175.645 174.900 0.202 0.000 1.343 34 G CA 0.429 45.718 45.100 0.315 0.000 0.826 34 G HN 2.415 nan 8.290 nan 0.000 0.582 35 S N -0.253 115.555 115.700 0.180 0.000 2.383 35 S HA -0.142 4.329 4.470 0.000 0.000 0.229 35 S C 1.540 176.153 174.600 0.023 0.000 1.030 35 S CA 2.003 60.260 58.200 0.094 0.000 1.002 35 S CB -0.155 63.102 63.200 0.096 0.000 0.829 35 S HN 0.747 nan 8.310 nan 0.000 0.467 36 N N 1.004 119.675 118.700 -0.048 0.000 2.314 36 N HA 0.284 5.025 4.740 0.000 0.000 0.200 36 N C -0.729 174.563 175.510 -0.363 0.000 1.135 36 N CA 0.318 53.204 53.050 -0.273 0.000 0.835 36 N CB 0.199 38.437 38.487 -0.415 0.000 0.989 36 N HN 0.249 nan 8.380 nan 0.000 0.478 37 S N 0.527 116.148 115.700 -0.132 0.000 3.527 37 S HA -0.224 4.246 4.470 0.000 0.000 0.409 37 S C -0.875 173.800 174.600 0.125 0.000 0.900 37 S CA 0.370 58.587 58.200 0.028 0.000 1.320 37 S CB -1.564 61.654 63.200 0.029 0.000 0.915 37 S HN 0.346 nan 8.310 nan 0.000 0.575 38 Y N 1.626 122.162 120.300 0.394 0.000 2.310 38 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 38 Y C -1.535 174.728 175.900 0.605 0.000 1.151 38 Y CA -2.201 56.166 58.100 0.446 0.000 1.195 38 Y CB 0.705 39.325 38.460 0.268 0.000 1.210 38 Y HN 0.157 nan 8.280 nan 0.000 0.483 39 P HA 0.198 nan 4.420 nan 0.000 0.281 39 P C -1.262 176.308 177.300 0.450 0.000 1.249 39 P CA -0.113 63.377 63.100 0.650 0.000 0.810 39 P CB 1.478 33.499 31.700 0.536 0.000 1.008 40 H N -1.514 117.797 119.070 0.403 0.000 2.946 40 H HA 0.510 5.066 4.556 0.000 0.000 0.365 40 H C -0.506 174.997 175.328 0.291 0.000 1.197 40 H CA -1.248 54.983 56.048 0.305 0.000 1.131 40 H CB 0.704 30.560 29.762 0.156 0.000 1.849 40 H HN 0.112 nan 8.280 nan 0.000 0.555 41 K N 0.919 121.572 120.400 0.422 0.000 2.511 41 K HA -0.035 4.285 4.320 0.000 0.000 0.280 41 K C -1.179 175.520 176.600 0.166 0.000 1.008 41 K CA 0.286 56.637 56.287 0.107 0.000 1.050 41 K CB 0.095 32.611 32.500 0.027 0.000 0.889 41 K HN 0.551 nan 8.250 nan 0.000 0.484 42 Y N 4.111 124.335 120.300 -0.126 0.000 2.385 42 Y HA 0.146 4.696 4.550 0.000 0.000 0.341 42 Y C 0.557 176.390 175.900 -0.113 0.000 0.965 42 Y CA -0.615 57.427 58.100 -0.096 0.000 1.180 42 Y CB 0.479 38.851 38.460 -0.145 0.000 1.139 42 Y HN 0.594 nan 8.280 nan 0.000 0.502 43 N N 3.782 122.059 118.700 -0.705 0.000 2.457 43 N HA -0.147 4.593 4.740 0.000 0.000 0.180 43 N C 0.078 175.149 175.510 -0.731 0.000 1.050 43 N CA 0.868 53.492 53.050 -0.709 0.000 0.906 43 N CB -0.200 37.692 38.487 -0.991 0.000 0.968 43 N HN 0.757 nan 8.380 nan 0.000 0.445 44 N N -0.118 117.882 118.700 -1.167 0.000 2.756 44 N HA -0.211 4.529 4.740 0.000 0.000 0.248 44 N C -0.075 175.188 175.510 -0.412 0.000 1.062 44 N CA 0.141 52.790 53.050 -0.668 0.000 0.696 44 N CB -1.571 36.852 38.487 -0.107 0.000 0.946 44 N HN 0.191 nan 8.380 nan 0.000 0.548 45 Y N 0.057 120.163 120.300 -0.323 0.000 2.274 45 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 45 Y C 2.040 177.804 175.900 -0.228 0.000 1.145 45 Y CA 1.402 59.384 58.100 -0.197 0.000 1.203 45 Y CB -0.178 38.209 38.460 -0.123 0.000 0.984 45 Y HN 0.313 nan 8.280 nan 0.000 0.533 46 E N -0.511 119.573 120.200 -0.193 0.000 2.265 46 E HA 0.021 4.371 4.350 0.000 0.000 0.196 46 E C 1.742 178.014 176.600 -0.548 0.000 0.996 46 E CA 0.932 57.057 56.400 -0.457 0.000 0.832 46 E CB -0.496 28.634 29.700 -0.951 0.000 0.756 46 E HN 0.423 nan 8.360 nan 0.000 0.491 47 G N 0.393 108.932 108.800 -0.436 0.000 2.256 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.272 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.272 47 G C -0.321 174.388 174.900 -0.319 0.000 1.076 47 G CA -0.209 44.713 45.100 -0.296 0.000 0.882 47 G HN 0.094 nan 8.290 nan 0.000 0.497 48 F N 0.466 120.206 119.950 -0.350 0.000 2.459 48 F HA 0.333 4.860 4.527 0.000 0.000 0.346 48 F C 0.862 176.274 175.800 -0.646 0.000 1.128 48 F CA -1.053 56.602 58.000 -0.574 0.000 1.268 48 F CB 0.631 39.021 39.000 -1.016 0.000 1.161 48 F HN 0.043 nan 8.300 nan 0.000 0.583 49 D N 3.254 123.537 120.400 -0.195 0.000 2.494 49 D HA 0.140 4.780 4.640 0.000 0.000 0.217 49 D C -0.527 175.750 176.300 -0.039 0.000 1.153 49 D CA -0.009 53.929 54.000 -0.103 0.000 0.954 49 D CB -0.324 40.472 40.800 -0.006 0.000 1.034 49 D HN 0.007 nan 8.370 nan 0.000 0.518 50 F N 0.485 120.468 119.950 0.054 0.000 2.396 50 F HA 0.127 4.654 4.527 0.000 0.000 0.343 50 F C 1.898 177.739 175.800 0.069 0.000 1.104 50 F CA -1.025 56.982 58.000 0.012 0.000 1.161 50 F CB 1.280 40.221 39.000 -0.099 0.000 1.146 50 F HN 0.063 nan 8.300 nan 0.000 0.522 51 S N 0.657 116.511 115.700 0.257 0.000 2.522 51 S HA 0.060 4.530 4.470 0.000 0.000 0.227 51 S C 0.443 175.134 174.600 0.151 0.000 0.986 51 S CA 0.165 58.460 58.200 0.158 0.000 0.929 51 S CB -0.263 63.000 63.200 0.104 0.000 0.769 51 S HN 0.418 nan 8.310 nan 0.000 0.529 52 V N 0.110 120.142 119.914 0.197 0.000 2.769 52 V HA 0.794 4.914 4.120 0.000 0.000 0.312 52 V C 0.078 176.333 176.094 0.269 0.000 1.058 52 V CA -1.228 61.178 62.300 0.177 0.000 0.952 52 V CB 1.682 33.581 31.823 0.127 0.000 1.019 52 V HN 0.198 nan 8.190 nan 0.000 0.445 53 S N 2.366 118.149 115.700 0.139 0.000 2.632 53 S HA 0.573 5.043 4.470 0.000 0.000 0.267 53 S C 0.412 174.864 174.600 -0.247 0.000 1.276 53 S CA 0.053 58.276 58.200 0.039 0.000 0.998 53 S CB 1.044 64.245 63.200 0.002 0.000 0.953 53 S HN 1.821 nan 8.310 nan 0.000 0.547 54 S N 1.115 116.495 115.700 -0.533 0.000 2.655 54 S HA 0.528 4.998 4.470 0.000 0.000 0.265 54 S C -2.302 172.041 174.600 -0.428 0.000 1.240 54 S CA -1.086 56.530 58.200 -0.973 0.000 0.986 54 S CB -0.719 62.008 63.200 -0.789 0.000 0.985 54 S HN 0.808 nan 8.310 nan 0.000 0.562 55 P HA 0.262 nan 4.420 nan 0.000 0.272 55 P C -1.386 175.482 177.300 -0.719 0.000 1.230 55 P CA -0.175 62.605 63.100 -0.534 0.000 0.788 55 P CB 0.109 31.596 31.700 -0.354 0.000 0.949 56 Y N -0.028 120.003 120.300 -0.449 0.000 2.487 56 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 56 Y C 0.012 175.401 175.900 -0.851 0.000 1.076 56 Y CA -0.330 57.495 58.100 -0.457 0.000 1.115 56 Y CB 1.474 39.871 38.460 -0.105 0.000 1.235 56 Y HN 0.272 nan 8.280 nan 0.000 0.468 57 Y N -0.146 119.966 120.300 -0.314 0.000 2.442 57 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 57 Y C -0.463 175.050 175.900 -0.645 0.000 0.976 57 Y CA -1.499 56.288 58.100 -0.521 0.000 1.040 57 Y CB 1.923 39.866 38.460 -0.862 0.000 1.228 57 Y HN 0.547 nan 8.280 nan 0.000 0.451 58 E N 2.902 122.959 120.200 -0.239 0.000 2.191 58 E HA 0.424 4.774 4.350 0.000 0.000 0.274 58 E C -1.453 175.148 176.600 0.002 0.000 0.948 58 E CA -0.855 55.394 56.400 -0.251 0.000 0.802 58 E CB 2.698 32.230 29.700 -0.280 0.000 1.137 58 E HN 0.698 nan 8.360 nan 0.000 0.397 59 W N 3.522 124.686 121.300 -0.227 0.000 3.274 59 W HA 0.339 5.000 4.660 0.000 0.000 0.327 59 W C -3.153 173.144 176.519 -0.370 0.000 1.172 59 W CA -2.345 54.892 57.345 -0.180 0.000 1.217 59 W CB 2.068 31.617 29.460 0.149 0.000 1.376 59 W HN 0.426 nan 8.180 nan 0.000 0.507 60 P HA 0.227 nan 4.420 nan 0.000 0.271 60 P C -0.679 176.180 177.300 -0.736 0.000 1.218 60 P CA 0.231 62.705 63.100 -1.042 0.000 0.780 60 P CB 1.311 32.102 31.700 -1.515 0.000 0.901 61 I N 3.023 123.333 120.570 -0.432 0.000 2.465 61 I HA 0.354 4.524 4.170 0.000 0.000 0.291 61 I C -1.267 174.762 176.117 -0.146 0.000 1.014 61 I CA -1.102 60.018 61.300 -0.300 0.000 1.093 61 I CB 0.935 38.640 38.000 -0.492 0.000 1.267 61 I HN 0.099 nan 8.210 nan 0.000 0.431 62 L N 6.626 127.853 121.223 0.006 0.000 2.295 62 L HA 0.369 4.709 4.340 0.000 0.000 0.285 62 L C 1.439 178.475 176.870 0.277 0.000 1.035 62 L CA -0.484 54.430 54.840 0.123 0.000 0.806 62 L CB 1.852 43.966 42.059 0.091 0.000 1.214 62 L HN 0.764 nan 8.230 nan 0.000 0.426 63 S N -0.186 115.659 115.700 0.241 0.000 2.442 63 S HA -0.186 4.284 4.470 0.000 0.000 0.236 63 S C 1.831 176.467 174.600 0.061 0.000 1.007 63 S CA 1.129 59.390 58.200 0.100 0.000 0.965 63 S CB -0.323 62.864 63.200 -0.020 0.000 0.773 63 S HN 0.823 nan 8.310 nan 0.000 0.504 64 S N 0.953 116.700 115.700 0.078 0.000 2.406 64 S HA 0.328 4.798 4.470 0.000 0.000 0.228 64 S C 1.829 176.469 174.600 0.067 0.000 1.020 64 S CA 0.906 59.139 58.200 0.055 0.000 0.965 64 S CB -0.884 62.346 63.200 0.050 0.000 0.798 64 S HN 1.524 nan 8.310 nan 0.000 0.488 65 G N 0.589 109.450 108.800 0.102 0.000 2.201 65 G HA2 -0.139 3.822 3.960 0.000 0.000 0.212 65 G HA3 -0.139 3.822 3.960 0.000 0.000 0.212 65 G C -0.503 174.450 174.900 0.087 0.000 0.994 65 G CA -0.023 45.137 45.100 0.100 0.000 0.644 65 G HN 0.523 nan 8.290 nan 0.000 0.508 66 D N 0.477 120.926 120.400 0.081 0.000 2.339 66 D HA 0.483 5.123 4.640 0.000 0.000 0.245 66 D C 0.696 177.055 176.300 0.099 0.000 1.115 66 D CA -0.125 53.920 54.000 0.075 0.000 0.917 66 D CB 1.912 42.747 40.800 0.058 0.000 1.192 66 D HN 0.111 nan 8.370 nan 0.000 0.428 67 V N 2.419 122.400 119.914 0.111 0.000 2.546 67 V HA -0.020 4.100 4.120 0.000 0.000 0.284 67 V C 0.029 176.231 176.094 0.180 0.000 1.050 67 V CA -0.613 61.794 62.300 0.179 0.000 0.981 67 V CB 0.555 32.492 31.823 0.190 0.000 0.990 67 V HN 0.395 nan 8.190 nan 0.000 0.474 68 Y N 4.259 124.586 120.300 0.045 0.000 2.712 68 Y HA 0.155 4.705 4.550 0.000 0.000 0.333 68 Y C 1.201 177.136 175.900 0.058 0.000 1.225 68 Y CA 0.727 58.747 58.100 -0.133 0.000 1.499 68 Y CB 0.944 38.998 38.460 -0.677 0.000 1.288 68 Y HN 0.713 nan 8.280 nan 0.000 0.575 69 S N 2.194 117.510 115.700 -0.640 0.000 3.082 69 S HA 0.428 4.898 4.470 0.000 0.000 0.253 69 S C 0.708 175.027 174.600 -0.469 0.000 0.961 69 S CA -0.051 57.939 58.200 -0.349 0.000 1.129 69 S CB 0.092 63.222 63.200 -0.118 0.000 1.083 69 S HN 1.560 nan 8.310 nan 0.000 0.605 70 G N 0.028 108.217 108.800 -1.018 0.000 2.229 70 G HA2 -0.012 3.948 3.960 0.000 0.000 0.189 70 G HA3 -0.012 3.948 3.960 0.000 0.000 0.189 70 G C 0.636 175.392 174.900 -0.240 0.000 1.000 70 G CA -0.061 44.779 45.100 -0.434 0.000 0.663 70 G HN 1.011 nan 8.290 nan 0.000 0.493 71 G N 0.279 108.876 108.800 -0.339 0.000 2.624 71 G HA2 0.458 4.418 3.960 0.000 0.000 0.217 71 G HA3 0.458 4.418 3.960 0.000 0.000 0.217 71 G C 0.511 175.537 174.900 0.211 0.000 1.506 71 G CA 0.764 45.849 45.100 -0.024 0.000 1.072 71 G HN 0.996 nan 8.290 nan 0.000 0.568 72 S N 1.340 117.149 115.700 0.181 0.000 2.488 72 S HA 0.281 4.752 4.470 0.000 0.000 0.278 72 S C -0.529 174.210 174.600 0.232 0.000 1.259 72 S CA -1.009 57.303 58.200 0.186 0.000 1.061 72 S CB 1.179 64.442 63.200 0.104 0.000 0.910 72 S HN 0.381 nan 8.310 nan 0.000 0.491 73 P HA 0.127 nan 4.420 nan 0.000 0.221 73 P C 0.938 178.152 177.300 -0.143 0.000 1.150 73 P CA 0.977 63.957 63.100 -0.200 0.000 0.800 73 P CB -0.494 31.067 31.700 -0.232 0.000 0.787 74 G N 0.176 108.972 108.800 -0.007 0.000 2.698 74 G HA2 -0.126 3.835 3.960 0.000 0.000 0.233 74 G HA3 -0.126 3.835 3.960 0.000 0.000 0.233 74 G C 0.831 175.765 174.900 0.057 0.000 1.352 74 G CA 0.016 45.129 45.100 0.021 0.000 0.879 74 G HN 0.403 nan 8.290 nan 0.000 0.567 75 A N -0.871 122.004 122.820 0.091 0.000 2.195 75 A HA 0.418 4.738 4.320 0.000 0.000 0.210 75 A C 0.728 178.408 177.584 0.159 0.000 1.165 75 A CA 1.596 53.739 52.037 0.175 0.000 0.806 75 A CB 0.042 19.135 19.000 0.155 0.000 0.847 75 A HN 0.647 nan 8.150 nan 0.000 0.482 76 D N 0.533 120.974 120.400 0.068 0.000 2.181 76 D HA 0.558 5.199 4.640 0.000 0.000 0.248 76 D C -0.159 176.047 176.300 -0.157 0.000 1.020 76 D CA -0.094 53.906 54.000 0.001 0.000 0.891 76 D CB 1.059 41.892 40.800 0.054 0.000 1.187 76 D HN 0.050 nan 8.370 nan 0.000 0.443 77 R N 0.287 120.652 120.500 -0.226 0.000 2.698 77 R HA 0.498 4.838 4.340 0.000 0.000 0.275 77 R C -0.811 175.265 176.300 -0.374 0.000 1.001 77 R CA -0.975 54.920 56.100 -0.341 0.000 0.896 77 R CB 1.816 31.868 30.300 -0.414 0.000 1.218 77 R HN 0.341 nan 8.270 nan 0.000 0.462 78 V N -0.950 118.794 119.914 -0.284 0.000 2.483 78 V HA 0.692 4.812 4.120 0.000 0.000 0.295 78 V C -0.055 175.900 176.094 -0.233 0.000 1.035 78 V CA -0.801 61.347 62.300 -0.253 0.000 0.896 78 V CB 1.907 33.664 31.823 -0.110 0.000 0.986 78 V HN 0.354 nan 8.190 nan 0.000 0.447 79 V N 6.384 126.073 119.914 -0.376 0.000 2.417 79 V HA 0.687 4.807 4.120 0.000 0.000 0.291 79 V C -0.237 175.679 176.094 -0.297 0.000 1.024 79 V CA -0.258 61.748 62.300 -0.489 0.000 0.861 79 V CB 0.872 32.207 31.823 -0.814 0.000 0.985 79 V HN 0.979 nan 8.190 nan 0.000 0.436 80 F N 2.924 122.794 119.950 -0.133 0.000 2.640 80 F HA 0.877 5.404 4.527 0.000 0.000 0.324 80 F C -0.280 175.590 175.800 0.117 0.000 1.077 80 F CA -1.139 56.827 58.000 -0.058 0.000 0.965 80 F CB 1.351 40.314 39.000 -0.061 0.000 1.351 80 F HN 0.482 nan 8.300 nan 0.000 0.487 81 N N -0.443 118.456 118.700 0.331 0.000 2.813 81 N HA 0.265 5.005 4.740 0.000 0.000 0.320 81 N C 0.445 176.194 175.510 0.398 0.000 1.315 81 N CA -0.480 52.731 53.050 0.268 0.000 0.871 81 N CB 0.297 38.854 38.487 0.117 0.000 1.241 81 N HN 0.750 nan 8.380 nan 0.000 0.602 82 E N -0.549 119.841 120.200 0.315 0.000 2.160 82 E HA -0.106 4.244 4.350 0.000 0.000 0.195 82 E C 0.267 177.069 176.600 0.336 0.000 0.991 82 E CA 1.494 58.117 56.400 0.373 0.000 0.810 82 E CB -0.474 29.387 29.700 0.267 0.000 0.742 82 E HN 0.702 nan 8.360 nan 0.000 0.466 83 N N 0.093 118.890 118.700 0.161 0.000 2.314 83 N HA 0.016 4.756 4.740 0.000 0.000 0.200 83 N C -0.248 175.154 175.510 -0.178 0.000 1.135 83 N CA 0.267 53.338 53.050 0.035 0.000 0.835 83 N CB 0.215 38.713 38.487 0.019 0.000 0.989 83 N HN 0.051 nan 8.380 nan 0.000 0.478 84 N N 1.316 119.834 118.700 -0.304 0.000 2.747 84 N HA -0.212 4.529 4.740 0.000 0.000 0.249 84 N C -1.218 174.120 175.510 -0.286 0.000 1.107 84 N CA 0.708 53.366 53.050 -0.653 0.000 0.707 84 N CB -1.111 36.564 38.487 -1.355 0.000 1.054 84 N HN 0.448 nan 8.380 nan 0.000 0.555 85 Q N 0.097 119.843 119.800 -0.091 0.000 2.241 85 Q HA 0.396 4.736 4.340 0.000 0.000 0.254 85 Q C -0.119 175.870 176.000 -0.019 0.000 0.917 85 Q CA -0.947 54.824 55.803 -0.053 0.000 0.919 85 Q CB 1.442 30.173 28.738 -0.011 0.000 1.237 85 Q HN 0.314 nan 8.270 nan 0.000 0.434 86 L N 2.210 123.398 121.223 -0.059 0.000 2.369 86 L HA 0.198 4.538 4.340 0.000 0.000 0.279 86 L C 0.383 177.153 176.870 -0.166 0.000 1.108 86 L CA 0.659 55.442 54.840 -0.095 0.000 0.852 86 L CB 0.584 42.580 42.059 -0.105 0.000 1.169 86 L HN 0.836 nan 8.230 nan 0.000 0.452 87 A N 3.859 126.480 122.820 -0.332 0.000 1.887 87 A HA 0.637 4.957 4.320 0.000 0.000 0.212 87 A C 0.965 178.085 177.584 -0.773 0.000 1.198 87 A CA 0.931 52.550 52.037 -0.697 0.000 0.628 87 A CB -0.533 17.697 19.000 -1.283 0.000 0.847 87 A HN 0.959 nan 8.150 nan 0.000 0.449 88 G N -2.721 105.668 108.800 -0.685 0.000 2.349 88 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 88 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 88 G C -1.864 172.758 174.900 -0.463 0.000 1.380 88 G CA 0.003 44.834 45.100 -0.448 0.000 0.811 88 G HN 0.546 nan 8.290 nan 0.000 0.519 89 V N 1.232 120.909 119.914 -0.395 0.000 2.444 89 V HA 0.679 4.799 4.120 0.000 0.000 0.294 89 V C 0.283 176.187 176.094 -0.316 0.000 1.022 89 V CA -0.550 61.490 62.300 -0.433 0.000 0.850 89 V CB 0.881 32.342 31.823 -0.604 0.000 0.992 89 V HN 0.884 nan 8.190 nan 0.000 0.426 90 I N 1.491 121.852 120.570 -0.348 0.000 2.957 90 I HA 0.966 5.136 4.170 0.000 0.000 0.310 90 I C -0.461 175.619 176.117 -0.062 0.000 1.063 90 I CA -0.510 60.639 61.300 -0.252 0.000 1.033 90 I CB 2.655 40.396 38.000 -0.431 0.000 1.230 90 I HN 0.563 nan 8.210 nan 0.000 0.447 91 T N -0.397 114.254 114.554 0.161 0.000 2.894 91 T HA 0.391 4.741 4.350 0.000 0.000 0.309 91 T C 0.069 174.913 174.700 0.240 0.000 1.208 91 T CA -0.384 61.849 62.100 0.223 0.000 1.016 91 T CB 1.357 70.312 68.868 0.144 0.000 1.192 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.351 120.509 119.070 0.147 0.000 2.512 92 H HA 0.364 4.920 4.556 0.000 0.000 0.279 92 H C 1.318 176.651 175.328 0.009 0.000 0.999 92 H CA 0.795 56.806 56.048 -0.061 0.000 1.283 92 H CB -0.115 29.551 29.762 -0.160 0.000 1.421 92 H HN 0.690 nan 8.280 nan 0.000 0.554 93 A N 0.539 123.457 122.820 0.164 0.000 2.522 93 A HA 0.381 4.701 4.320 0.000 0.000 0.256 93 A C 1.469 179.110 177.584 0.096 0.000 1.086 93 A CA 0.806 52.907 52.037 0.108 0.000 0.763 93 A CB -0.455 18.601 19.000 0.093 0.000 1.024 93 A HN 0.557 nan 8.150 nan 0.000 0.502 94 G N 0.855 109.700 108.800 0.075 0.000 2.175 94 G HA2 0.171 4.131 3.960 0.000 0.000 0.244 94 G HA3 0.171 4.131 3.960 0.000 0.000 0.244 94 G C 0.459 175.404 174.900 0.075 0.000 0.982 94 G CA 0.395 45.536 45.100 0.068 0.000 0.641 94 G HN 2.126 nan 8.290 nan 0.000 0.527 95 A N -0.047 122.825 122.820 0.086 0.000 2.311 95 A HA 0.907 5.227 4.320 0.000 0.000 0.334 95 A C 0.584 178.201 177.584 0.055 0.000 1.139 95 A CA 0.691 52.781 52.037 0.088 0.000 0.830 95 A CB 1.127 20.201 19.000 0.125 0.000 1.234 95 A HN 1.789 nan 8.150 nan 0.000 0.483 96 S N 0.261 115.988 115.700 0.045 0.000 2.616 96 S HA 0.681 5.151 4.470 0.000 0.000 0.277 96 S C 0.881 175.485 174.600 0.007 0.000 1.234 96 S CA 0.069 58.281 58.200 0.020 0.000 1.028 96 S CB 0.818 64.028 63.200 0.017 0.000 0.988 96 S HN 2.609 nan 8.310 nan 0.000 0.522 97 G N 2.411 111.202 108.800 -0.016 0.000 2.614 97 G HA2 -0.338 3.622 3.960 0.000 0.000 0.303 97 G HA3 -0.338 3.622 3.960 0.000 0.000 0.303 97 G C 0.276 175.136 174.900 -0.067 0.000 1.270 97 G CA 0.413 45.491 45.100 -0.036 0.000 0.988 97 G HN 0.861 nan 8.290 nan 0.000 0.551 98 N N 1.945 120.613 118.700 -0.054 0.000 2.322 98 N HA 0.044 4.784 4.740 0.000 0.000 0.216 98 N C 0.152 175.680 175.510 0.029 0.000 1.144 98 N CA -0.225 52.780 53.050 -0.075 0.000 0.830 98 N CB -0.146 38.328 38.487 -0.021 0.000 1.034 98 N HN 0.340 nan 8.380 nan 0.000 0.484 99 N N 0.402 119.130 118.700 0.047 0.000 2.408 99 N HA 0.259 4.999 4.740 0.000 0.000 0.260 99 N C -0.568 174.957 175.510 0.024 0.000 1.242 99 N CA 0.354 53.460 53.050 0.093 0.000 0.959 99 N CB 0.593 39.142 38.487 0.104 0.000 1.201 99 N HN -0.073 nan 8.380 nan 0.000 0.511 100 F N -0.610 119.472 119.950 0.220 0.000 2.561 100 F HA 0.511 5.038 4.527 0.000 0.000 0.321 100 F C 0.300 176.287 175.800 0.311 0.000 1.065 100 F CA -0.907 57.206 58.000 0.189 0.000 0.934 100 F CB 1.504 40.635 39.000 0.219 0.000 1.215 100 F HN 0.110 nan 8.300 nan 0.000 0.471 101 V N -1.553 118.640 119.914 0.464 0.000 2.914 101 V HA 0.617 4.737 4.120 0.000 0.000 0.314 101 V C -0.698 175.500 176.094 0.175 0.000 1.084 101 V CA -1.113 61.406 62.300 0.364 0.000 0.963 101 V CB 1.745 33.697 31.823 0.214 0.000 1.025 101 V HN 0.755 nan 8.190 nan 0.000 0.432 102 E N 1.014 121.203 120.200 -0.019 0.000 2.354 102 E HA 0.359 4.709 4.350 0.000 0.000 0.269 102 E C -0.670 175.905 176.600 -0.041 0.000 1.036 102 E CA -0.478 55.792 56.400 -0.215 0.000 0.876 102 E CB 1.297 30.784 29.700 -0.356 0.000 1.009 102 E HN 0.828 nan 8.360 nan 0.000 0.416 103 c N 2.630 121.219 118.600 -0.020 0.000 2.605 103 c HA 0.279 4.849 4.570 0.000 0.000 0.404 103 c C 1.061 175.206 174.090 0.092 0.000 1.284 103 c CA -0.553 55.821 56.329 0.075 0.000 2.199 103 c CB -0.263 42.326 42.510 0.131 0.000 2.647 103 c HN 0.745 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.121 62.100 0.035 0.000 1.349 104 T CB 0.000 68.879 68.868 0.018 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658