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 1hb6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 0.000 174.647 174.600 0.079 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.237 63.200 0.062 0.000 0.593 2 Q N 2.536 122.371 119.800 0.058 0.000 2.245 2 Q HA 0.232 4.574 4.340 0.004 0.000 0.201 2 Q C 1.837 177.923 176.000 0.143 0.000 0.955 2 Q CA 2.009 57.862 55.803 0.083 0.000 0.870 2 Q CB -0.297 28.459 28.738 0.029 0.000 0.945 2 Q HN 0.835 nan 8.270 nan 0.000 0.461 3 A N 0.470 123.351 122.820 0.100 0.000 1.898 3 A HA -0.127 4.196 4.320 0.004 0.000 0.216 3 A C 1.961 179.610 177.584 0.109 0.000 1.181 3 A CA 1.426 53.517 52.037 0.091 0.000 0.620 3 A CB -0.480 18.557 19.000 0.061 0.000 0.819 3 A HN 0.358 nan 8.150 nan 0.000 0.442 4 E N -0.982 119.291 120.200 0.122 0.000 2.110 4 E HA -0.158 4.194 4.350 0.004 0.000 0.193 4 E C 1.709 178.417 176.600 0.181 0.000 0.988 4 E CA 0.952 57.429 56.400 0.128 0.000 0.804 4 E CB -0.387 29.387 29.700 0.123 0.000 0.745 4 E HN 0.674 nan 8.360 nan 0.000 0.458 5 F N 2.500 122.495 119.950 0.075 0.000 2.113 5 F HA -0.167 4.361 4.527 0.002 0.000 0.297 5 F C 1.809 177.673 175.800 0.107 0.000 1.103 5 F CA 1.461 59.519 58.000 0.097 0.000 1.248 5 F CB -0.049 38.959 39.000 0.013 0.000 0.999 5 F HN -0.096 nan 8.300 nan 0.000 0.475 6 D N 0.333 120.798 120.400 0.108 0.000 2.123 6 D HA -0.209 4.434 4.640 0.004 0.000 0.196 6 D C 2.118 178.405 176.300 -0.021 0.000 0.992 6 D CA 1.423 55.433 54.000 0.016 0.000 0.833 6 D CB -0.298 40.553 40.800 0.084 0.000 0.954 6 D HN 0.207 nan 8.370 nan 0.000 0.455 7 K N 1.542 121.954 120.400 0.020 0.000 2.002 7 K HA -0.075 4.247 4.320 0.004 0.000 0.209 7 K C 1.927 178.530 176.600 0.006 0.000 1.048 7 K CA 1.704 58.004 56.287 0.022 0.000 0.930 7 K CB -0.639 31.885 32.500 0.040 0.000 0.714 7 K HN -0.010 nan 8.250 nan 0.000 0.438 8 A N 0.664 123.491 122.820 0.011 0.000 1.908 8 A HA -0.092 4.230 4.320 0.004 0.000 0.218 8 A C 2.399 179.993 177.584 0.017 0.000 1.181 8 A CA 2.252 54.301 52.037 0.020 0.000 0.627 8 A CB -1.190 17.859 19.000 0.083 0.000 0.818 8 A HN 0.478 nan 8.150 nan 0.000 0.445 9 A N -0.685 122.113 122.820 -0.037 0.000 1.978 9 A HA -0.146 4.176 4.320 0.004 0.000 0.220 9 A C 1.962 179.493 177.584 -0.088 0.000 1.170 9 A CA 1.792 53.786 52.037 -0.072 0.000 0.636 9 A CB -0.311 18.545 19.000 -0.240 0.000 0.810 9 A HN 0.487 nan 8.150 nan 0.000 0.448 10 E N -0.001 120.161 120.200 -0.064 0.000 2.060 10 E HA -0.096 4.257 4.350 0.004 0.000 0.189 10 E C 1.926 178.487 176.600 -0.065 0.000 0.974 10 E CA 1.079 57.442 56.400 -0.062 0.000 0.808 10 E CB -0.501 29.199 29.700 0.001 0.000 0.768 10 E HN 0.768 nan 8.360 nan 0.000 0.453 11 E N 0.881 121.077 120.200 -0.006 0.000 2.118 11 E HA -0.130 4.222 4.350 0.004 0.000 0.195 11 E C 2.122 178.708 176.600 -0.023 0.000 0.992 11 E CA 0.897 57.313 56.400 0.025 0.000 0.804 11 E CB -0.128 29.587 29.700 0.026 0.000 0.741 11 E HN -0.008 nan 8.360 nan 0.000 0.458 12 V N 1.581 121.457 119.914 -0.064 0.000 2.720 12 V HA -0.248 3.874 4.120 0.004 0.000 0.256 12 V C 1.725 177.751 176.094 -0.113 0.000 1.082 12 V CA 1.741 63.994 62.300 -0.080 0.000 1.101 12 V CB -0.249 31.517 31.823 -0.095 0.000 0.693 12 V HN 0.179 nan 8.190 nan 0.000 0.479 13 K N -1.093 119.186 120.400 -0.202 0.000 2.365 13 K HA -0.012 4.310 4.320 0.004 0.000 0.199 13 K C 0.877 177.257 176.600 -0.367 0.000 1.045 13 K CA 0.708 56.801 56.287 -0.322 0.000 0.962 13 K CB -0.037 32.180 32.500 -0.472 0.000 0.759 13 K HN 0.572 nan 8.250 nan 0.000 0.469 14 H N 0.429 119.482 119.070 -0.028 0.000 2.490 14 H HA 0.205 4.763 4.556 0.003 0.000 0.285 14 H C -0.264 175.053 175.328 -0.018 0.000 1.127 14 H CA -0.263 55.772 56.048 -0.023 0.000 0.993 14 H CB -0.231 29.521 29.762 -0.017 0.000 1.653 14 H HN 0.001 nan 8.280 nan 0.000 0.557 15 L N 0.870 122.124 121.223 0.051 0.000 2.416 15 L HA 0.078 4.420 4.340 0.004 0.000 0.272 15 L C 1.637 178.521 176.870 0.023 0.000 1.161 15 L CA -0.103 54.760 54.840 0.039 0.000 0.845 15 L CB 1.261 43.323 42.059 0.005 0.000 1.119 15 L HN 0.086 nan 8.230 nan 0.000 0.464 16 K N 0.732 121.157 120.400 0.042 0.000 2.147 16 K HA -0.048 4.274 4.320 0.004 0.000 0.205 16 K C 0.244 176.837 176.600 -0.011 0.000 1.049 16 K CA 1.016 57.319 56.287 0.026 0.000 0.936 16 K CB -0.067 32.459 32.500 0.043 0.000 0.722 16 K HN 0.594 nan 8.250 nan 0.000 0.446 17 T N 1.454 115.977 114.554 -0.052 0.000 2.841 17 T HA 0.197 4.549 4.350 0.004 0.000 0.283 17 T C -1.014 173.441 174.700 -0.408 0.000 1.000 17 T CA -0.961 61.026 62.100 -0.188 0.000 0.977 17 T CB 1.761 70.542 68.868 -0.145 0.000 0.979 17 T HN 0.106 nan 8.240 nan 0.000 0.446 18 K N 2.722 122.919 120.400 -0.338 0.000 2.339 18 K HA 0.487 4.809 4.320 0.004 0.000 0.286 18 K C -2.703 173.599 176.600 -0.496 0.000 1.050 18 K CA -1.281 54.811 56.287 -0.325 0.000 0.956 18 K CB -0.079 32.316 32.500 -0.176 0.000 0.990 18 K HN 0.139 nan 8.250 nan 0.000 0.475 19 P HA -0.094 nan 4.420 nan 0.000 0.270 19 P C -0.615 176.615 177.300 -0.117 0.000 1.221 19 P CA -0.123 62.788 63.100 -0.314 0.000 0.788 19 P CB 0.476 32.138 31.700 -0.063 0.000 0.904 20 A N 1.412 124.247 122.820 0.024 0.000 2.346 20 A HA 0.053 4.376 4.320 0.004 0.000 0.252 20 A C 1.362 178.973 177.584 0.044 0.000 1.089 20 A CA -0.079 51.984 52.037 0.043 0.000 0.797 20 A CB -0.217 18.835 19.000 0.087 0.000 1.047 20 A HN 0.576 nan 8.150 nan 0.000 0.494 21 D N -0.075 120.350 120.400 0.042 0.000 2.123 21 D HA -0.189 4.454 4.640 0.004 0.000 0.196 21 D C 1.690 178.042 176.300 0.086 0.000 0.992 21 D CA 1.874 55.906 54.000 0.053 0.000 0.833 21 D CB -0.107 40.720 40.800 0.045 0.000 0.954 21 D HN 0.842 nan 8.370 nan 0.000 0.455 22 E N 0.966 121.222 120.200 0.092 0.000 2.085 22 E HA -0.214 4.138 4.350 0.004 0.000 0.194 22 E C 1.688 178.384 176.600 0.161 0.000 0.994 22 E CA 1.074 57.547 56.400 0.123 0.000 0.801 22 E CB 0.088 29.849 29.700 0.101 0.000 0.743 22 E HN 0.345 nan 8.360 nan 0.000 0.453 23 E N -0.007 120.268 120.200 0.125 0.000 2.106 23 E HA -0.156 4.197 4.350 0.004 0.000 0.192 23 E C 2.242 178.946 176.600 0.174 0.000 0.984 23 E CA 1.198 57.673 56.400 0.125 0.000 0.806 23 E CB -0.092 29.663 29.700 0.092 0.000 0.750 23 E HN 0.393 nan 8.360 nan 0.000 0.458 24 M N 0.412 120.094 119.600 0.137 0.000 2.175 24 M HA -0.119 4.363 4.480 0.004 0.000 0.264 24 M C 2.268 178.698 176.300 0.217 0.000 1.063 24 M CA 1.189 56.572 55.300 0.139 0.000 1.119 24 M CB -0.203 32.442 32.600 0.075 0.000 1.377 24 M HN 0.144 nan 8.290 nan 0.000 0.415 25 L N -1.040 120.315 121.223 0.220 0.000 2.141 25 L HA -0.184 4.159 4.340 0.004 0.000 0.209 25 L C 2.445 179.514 176.870 0.332 0.000 1.094 25 L CA 0.964 55.960 54.840 0.260 0.000 0.763 25 L CB -0.546 41.638 42.059 0.208 0.000 0.908 25 L HN 0.194 nan 8.230 nan 0.000 0.437 26 F N 0.491 120.563 119.950 0.204 0.000 2.146 26 F HA -0.218 4.310 4.527 0.002 0.000 0.298 26 F C 2.317 178.304 175.800 0.312 0.000 1.096 26 F CA 1.325 59.476 58.000 0.252 0.000 1.275 26 F CB 0.016 39.092 39.000 0.128 0.000 1.008 26 F HN -0.122 nan 8.300 nan 0.000 0.480 27 I N -0.293 120.583 120.570 0.510 0.000 2.179 27 I HA -0.302 3.871 4.170 0.004 0.000 0.242 27 I C 2.347 178.726 176.117 0.436 0.000 1.088 27 I CA 1.588 63.141 61.300 0.421 0.000 1.357 27 I CB -1.656 36.482 38.000 0.230 0.000 1.051 27 I HN 0.253 nan 8.210 nan 0.000 0.409 28 Y N 2.438 122.868 120.300 0.217 0.000 2.145 28 Y HA -0.310 4.243 4.550 0.005 0.000 0.286 28 Y C 2.944 178.876 175.900 0.053 0.000 1.145 28 Y CA 2.340 60.516 58.100 0.127 0.000 1.148 28 Y CB -0.365 38.140 38.460 0.074 0.000 0.981 28 Y HN 0.283 nan 8.280 nan 0.000 0.507 29 S N -1.132 114.576 115.700 0.014 0.000 2.368 29 S HA -0.247 4.225 4.470 0.004 0.000 0.225 29 S C 1.656 176.025 174.600 -0.384 0.000 1.030 29 S CA 1.671 59.735 58.200 -0.226 0.000 0.999 29 S CB -0.976 62.192 63.200 -0.053 0.000 0.844 29 S HN 0.658 nan 8.310 nan 0.000 0.459 30 H N -0.537 118.436 119.070 -0.162 0.000 2.428 30 H HA 0.115 4.673 4.556 0.003 0.000 0.296 30 H C 1.824 177.103 175.328 -0.083 0.000 1.062 30 H CA 1.442 57.439 56.048 -0.085 0.000 1.350 30 H CB -0.454 29.334 29.762 0.045 0.000 1.403 30 H HN 0.558 nan 8.280 nan 0.000 0.533 31 Y N 1.868 122.115 120.300 -0.088 0.000 2.145 31 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 31 Y C 1.831 177.477 175.900 -0.424 0.000 1.145 31 Y CA 1.329 59.249 58.100 -0.299 0.000 1.148 31 Y CB 0.112 38.405 38.460 -0.277 0.000 0.981 31 Y HN -0.076 nan 8.280 nan 0.000 0.507 32 K N 0.005 119.967 120.400 -0.731 0.000 2.025 32 K HA -0.208 4.114 4.320 0.004 0.000 0.207 32 K C 2.075 178.192 176.600 -0.804 0.000 1.049 32 K CA 1.558 57.165 56.287 -1.133 0.000 0.933 32 K CB -0.704 30.440 32.500 -2.261 0.000 0.714 32 K HN 0.341 nan 8.250 nan 0.000 0.438 33 Q N 0.769 120.208 119.800 -0.601 0.000 2.170 33 Q HA -0.025 4.317 4.340 0.004 0.000 0.203 33 Q C 1.727 177.577 176.000 -0.249 0.000 0.976 33 Q CA 1.776 57.450 55.803 -0.216 0.000 0.858 33 Q CB -0.264 28.358 28.738 -0.194 0.000 0.907 33 Q HN 0.310 nan 8.270 nan 0.000 0.433 34 A N -1.096 121.499 122.820 -0.375 0.000 2.072 34 A HA -0.032 4.290 4.320 0.004 0.000 0.216 34 A C 2.033 179.281 177.584 -0.561 0.000 1.156 34 A CA 1.559 53.304 52.037 -0.486 0.000 0.701 34 A CB -0.437 18.145 19.000 -0.698 0.000 0.816 34 A HN 0.571 nan 8.150 nan 0.000 0.458 35 T N -4.121 110.100 114.554 -0.555 0.000 3.044 35 T HA 0.076 4.428 4.350 0.004 0.000 0.237 35 T C 1.631 176.168 174.700 -0.272 0.000 1.001 35 T CA 1.131 62.955 62.100 -0.460 0.000 1.160 35 T CB -0.483 68.041 68.868 -0.573 0.000 0.889 35 T HN -0.023 nan 8.240 nan 0.000 0.442 36 V N 1.386 121.163 119.914 -0.229 0.000 2.500 36 V HA 0.456 4.578 4.120 0.004 0.000 0.243 36 V C 1.875 177.978 176.094 0.016 0.000 1.039 36 V CA 1.238 63.510 62.300 -0.048 0.000 1.053 36 V CB -0.962 30.917 31.823 0.093 0.000 0.695 36 V HN 1.096 nan 8.190 nan 0.000 0.463 37 G N 0.078 108.895 108.800 0.029 0.000 2.418 37 G HA2 -0.162 3.801 3.960 0.004 0.000 0.206 37 G HA3 -0.162 3.801 3.960 0.004 0.000 0.206 37 G C -1.090 173.904 174.900 0.158 0.000 1.202 37 G CA -0.225 44.897 45.100 0.037 0.000 1.061 37 G HN 0.277 nan 8.290 nan 0.000 0.563 38 D N 0.618 121.029 120.400 0.019 0.000 2.488 38 D HA 0.298 4.941 4.640 0.004 0.000 0.238 38 D C 1.110 177.246 176.300 -0.273 0.000 1.138 38 D CA 0.180 54.117 54.000 -0.106 0.000 0.873 38 D CB 0.745 41.465 40.800 -0.134 0.000 1.183 38 D HN 0.661 nan 8.370 nan 0.000 0.458 39 I N 2.405 122.487 120.570 -0.815 0.000 2.906 39 I HA -0.225 3.948 4.170 0.004 0.000 0.302 39 I C 0.700 176.396 176.117 -0.702 0.000 1.220 39 I CA 0.391 60.763 61.300 -1.547 0.000 1.441 39 I CB 0.341 37.165 38.000 -1.961 0.000 1.336 39 I HN 0.372 nan 8.210 nan 0.000 0.565 40 N N 4.060 122.462 118.700 -0.496 0.000 2.305 40 N HA 0.089 4.831 4.740 0.004 0.000 0.248 40 N C -0.485 175.010 175.510 -0.026 0.000 1.290 40 N CA -0.227 52.728 53.050 -0.157 0.000 0.873 40 N CB 0.251 38.710 38.487 -0.048 0.000 1.261 40 N HN 0.581 nan 8.380 nan 0.000 0.504 41 T N -3.267 111.292 114.554 0.009 0.000 2.940 41 T HA 0.481 4.833 4.350 0.004 0.000 0.288 41 T C -0.456 174.449 174.700 0.341 0.000 1.045 41 T CA -0.784 61.439 62.100 0.205 0.000 1.018 41 T CB 2.277 71.343 68.868 0.330 0.000 1.151 41 T HN 0.103 nan 8.240 nan 0.000 0.529 42 E N 0.375 120.684 120.200 0.182 0.000 2.283 42 E HA 0.279 4.631 4.350 0.004 0.000 0.278 42 E C 0.048 176.456 176.600 -0.321 0.000 1.027 42 E CA -0.755 55.637 56.400 -0.013 0.000 0.843 42 E CB 0.875 30.543 29.700 -0.054 0.000 1.062 42 E HN 0.527 nan 8.360 nan 0.000 0.401 43 R N 4.449 124.400 120.500 -0.915 0.000 2.537 43 R HA 0.125 4.467 4.340 0.004 0.000 0.280 43 R C -2.119 173.797 176.300 -0.640 0.000 1.058 43 R CA -1.140 54.049 56.100 -1.518 0.000 1.057 43 R CB 0.303 29.594 30.300 -1.683 0.000 0.973 43 R HN 0.375 nan 8.270 nan 0.000 0.438 44 P HA 0.033 nan 4.420 nan 0.000 0.269 44 P C -0.368 176.791 177.300 -0.235 0.000 1.217 44 P CA -0.107 62.857 63.100 -0.227 0.000 0.783 44 P CB 0.603 32.227 31.700 -0.126 0.000 0.898 45 G N 0.489 109.176 108.800 -0.189 0.000 2.683 45 G HA2 0.082 4.044 3.960 0.004 0.000 0.260 45 G HA3 0.082 4.044 3.960 0.004 0.000 0.260 45 G C 0.940 175.694 174.900 -0.244 0.000 1.238 45 G CA -0.296 44.690 45.100 -0.190 0.000 0.934 45 G HN 0.482 nan 8.290 nan 0.000 0.534 46 M N -0.296 119.166 119.600 -0.230 0.000 2.082 46 M HA -0.090 4.392 4.480 0.004 0.000 0.258 46 M C 2.019 177.965 176.300 -0.590 0.000 1.069 46 M CA 1.635 56.759 55.300 -0.294 0.000 1.102 46 M CB -0.531 31.967 32.600 -0.169 0.000 1.336 46 M HN 0.285 nan 8.290 nan 0.000 0.404 47 L N -0.208 120.729 121.223 -0.476 0.000 2.478 47 L HA 0.030 4.372 4.340 0.004 0.000 0.223 47 L C 0.673 177.161 176.870 -0.638 0.000 1.140 47 L CA 0.890 55.380 54.840 -0.584 0.000 0.842 47 L CB -1.019 40.915 42.059 -0.208 0.000 0.953 47 L HN 0.255 nan 8.230 nan 0.000 0.452 48 D N -0.934 119.174 120.400 -0.486 0.000 2.631 48 D HA 0.037 4.679 4.640 0.004 0.000 0.227 48 D C 1.240 177.385 176.300 -0.258 0.000 1.146 48 D CA -0.108 53.730 54.000 -0.270 0.000 1.009 48 D CB -0.034 40.675 40.800 -0.152 0.000 1.057 48 D HN 0.029 nan 8.370 nan 0.000 0.509 49 F N 1.225 121.175 119.950 -0.001 0.000 2.134 49 F HA -0.097 4.432 4.527 0.004 0.000 0.299 49 F C 2.302 178.110 175.800 0.014 0.000 1.097 49 F CA 1.002 59.006 58.000 0.007 0.000 1.264 49 F CB -0.184 38.819 39.000 0.006 0.000 1.001 49 F HN 0.190 nan 8.300 nan 0.000 0.479 50 K N -0.108 120.398 120.400 0.176 0.000 2.097 50 K HA -0.056 4.266 4.320 0.004 0.000 0.205 50 K C 2.464 179.093 176.600 0.049 0.000 1.050 50 K CA 1.119 57.462 56.287 0.093 0.000 0.938 50 K CB -0.822 31.711 32.500 0.056 0.000 0.718 50 K HN 0.361 nan 8.250 nan 0.000 0.442 51 G N 1.663 110.483 108.800 0.033 0.000 2.408 51 G HA2 -0.226 3.736 3.960 0.004 0.000 0.217 51 G HA3 -0.226 3.736 3.960 0.004 0.000 0.217 51 G C 1.328 176.291 174.900 0.106 0.000 1.150 51 G CA 0.528 45.651 45.100 0.039 0.000 0.776 51 G HN 0.185 nan 8.290 nan 0.000 0.542 52 K N 0.456 120.901 120.400 0.074 0.000 2.097 52 K HA 0.067 4.390 4.320 0.004 0.000 0.205 52 K C 2.941 179.668 176.600 0.213 0.000 1.050 52 K CA 0.910 57.265 56.287 0.114 0.000 0.938 52 K CB -0.170 32.352 32.500 0.037 0.000 0.718 52 K HN 0.261 nan 8.250 nan 0.000 0.442 53 A N 1.814 124.736 122.820 0.169 0.000 1.902 53 A HA -0.188 4.134 4.320 0.004 0.000 0.217 53 A C 1.901 179.598 177.584 0.188 0.000 1.181 53 A CA 1.481 53.619 52.037 0.169 0.000 0.623 53 A CB -0.254 18.824 19.000 0.129 0.000 0.818 53 A HN 0.168 nan 8.150 nan 0.000 0.443 54 K N -2.045 118.438 120.400 0.139 0.000 2.097 54 K HA -0.186 4.137 4.320 0.004 0.000 0.205 54 K C 1.825 178.658 176.600 0.387 0.000 1.050 54 K CA 1.447 57.805 56.287 0.119 0.000 0.938 54 K CB -0.244 32.060 32.500 -0.327 0.000 0.718 54 K HN 0.711 nan 8.250 nan 0.000 0.442 55 W N 2.675 124.103 121.300 0.213 0.000 2.355 55 W HA -0.201 4.462 4.660 0.005 0.000 0.309 55 W C 1.435 178.073 176.519 0.198 0.000 1.206 55 W CA 1.554 59.054 57.345 0.258 0.000 1.284 55 W CB -0.028 29.513 29.460 0.135 0.000 1.145 55 W HN 0.062 nan 8.180 nan 0.000 0.502 56 D N 0.001 120.685 120.400 0.472 0.000 2.144 56 D HA -0.183 4.459 4.640 0.004 0.000 0.199 56 D C 2.242 178.619 176.300 0.129 0.000 0.984 56 D CA 1.913 56.092 54.000 0.298 0.000 0.834 56 D CB -0.957 40.013 40.800 0.282 0.000 0.955 56 D HN 0.243 nan 8.370 nan 0.000 0.465 57 A N 0.456 123.385 122.820 0.181 0.000 1.902 57 A HA -0.180 4.142 4.320 0.004 0.000 0.217 57 A C 2.102 179.759 177.584 0.122 0.000 1.181 57 A CA 1.298 53.427 52.037 0.153 0.000 0.623 57 A CB -1.049 18.077 19.000 0.211 0.000 0.818 57 A HN 0.358 nan 8.150 nan 0.000 0.443 58 W N 1.512 122.753 121.300 -0.098 0.000 2.381 58 W HA -0.145 4.517 4.660 0.004 0.000 0.301 58 W C 1.795 178.109 176.519 -0.341 0.000 1.205 58 W CA 1.369 58.572 57.345 -0.236 0.000 1.285 58 W CB -0.919 28.399 29.460 -0.235 0.000 1.133 58 W HN 0.470 nan 8.180 nan 0.000 0.521 59 N N 0.735 119.185 118.700 -0.417 0.000 2.104 59 N HA -0.269 4.474 4.740 0.004 0.000 0.190 59 N C 1.781 177.127 175.510 -0.272 0.000 1.024 59 N CA 2.204 54.899 53.050 -0.593 0.000 0.853 59 N CB -0.626 37.430 38.487 -0.718 0.000 1.008 59 N HN 0.389 nan 8.380 nan 0.000 0.424 60 E N -0.379 119.741 120.200 -0.133 0.000 2.209 60 E HA -0.119 4.233 4.350 0.004 0.000 0.196 60 E C 1.210 177.762 176.600 -0.080 0.000 0.993 60 E CA 0.721 57.081 56.400 -0.067 0.000 0.819 60 E CB -0.064 29.630 29.700 -0.011 0.000 0.745 60 E HN 0.474 nan 8.360 nan 0.000 0.477 61 L N 0.789 121.951 121.223 -0.102 0.000 2.591 61 L HA 0.084 4.426 4.340 0.004 0.000 0.228 61 L C 0.954 177.764 176.870 -0.100 0.000 1.133 61 L CA -0.098 54.674 54.840 -0.113 0.000 0.880 61 L CB -0.234 41.720 42.059 -0.175 0.000 1.033 61 L HN -0.033 nan 8.230 nan 0.000 0.450 62 K N 1.007 121.326 120.400 -0.134 0.000 2.511 62 K HA 0.123 4.446 4.320 0.004 0.000 0.280 62 K C 1.156 177.703 176.600 -0.089 0.000 1.008 62 K CA 1.124 57.327 56.287 -0.140 0.000 1.050 62 K CB 0.245 32.638 32.500 -0.178 0.000 0.889 62 K HN 0.227 nan 8.250 nan 0.000 0.484 63 G N 2.451 111.206 108.800 -0.076 0.000 2.213 63 G HA2 -0.226 3.736 3.960 0.004 0.000 0.226 63 G HA3 -0.226 3.736 3.960 0.004 0.000 0.226 63 G C 0.040 174.914 174.900 -0.043 0.000 0.992 63 G CA 0.141 45.209 45.100 -0.053 0.000 0.632 63 G HN 0.666 nan 8.290 nan 0.000 0.511 64 T N 2.489 117.014 114.554 -0.048 0.000 2.851 64 T HA 0.513 4.865 4.350 0.004 0.000 0.298 64 T C 0.945 175.620 174.700 -0.042 0.000 0.977 64 T CA 0.553 62.630 62.100 -0.038 0.000 1.126 64 T CB 1.369 70.206 68.868 -0.051 0.000 0.916 64 T HN 1.203 nan 8.240 nan 0.000 0.529 65 S N 3.096 118.777 115.700 -0.033 0.000 2.585 65 S HA 0.188 4.660 4.470 0.004 0.000 0.273 65 S C 1.230 175.793 174.600 -0.061 0.000 1.339 65 S CA -0.699 57.475 58.200 -0.043 0.000 1.028 65 S CB 0.788 63.968 63.200 -0.033 0.000 0.906 65 S HN 0.677 nan 8.310 nan 0.000 0.528 66 K N 1.136 121.483 120.400 -0.089 0.000 2.147 66 K HA -0.136 4.187 4.320 0.004 0.000 0.205 66 K C 1.832 178.349 176.600 -0.138 0.000 1.049 66 K CA 1.724 57.926 56.287 -0.143 0.000 0.936 66 K CB -0.214 32.183 32.500 -0.173 0.000 0.722 66 K HN 0.630 nan 8.250 nan 0.000 0.446 67 E N 1.075 121.221 120.200 -0.091 0.000 2.051 67 E HA -0.164 4.189 4.350 0.004 0.000 0.192 67 E C 1.627 178.214 176.600 -0.022 0.000 0.991 67 E CA 1.307 57.670 56.400 -0.063 0.000 0.799 67 E CB -0.193 29.484 29.700 -0.040 0.000 0.748 67 E HN 0.208 nan 8.360 nan 0.000 0.449 68 D N -0.063 120.335 120.400 -0.004 0.000 2.117 68 D HA -0.071 4.572 4.640 0.004 0.000 0.198 68 D C 1.806 178.156 176.300 0.084 0.000 0.982 68 D CA 1.421 55.444 54.000 0.039 0.000 0.828 68 D CB -0.334 40.489 40.800 0.038 0.000 0.967 68 D HN 0.190 nan 8.370 nan 0.000 0.464 69 A N 0.660 123.513 122.820 0.056 0.000 1.902 69 A HA -0.168 4.154 4.320 0.004 0.000 0.217 69 A C 2.271 179.957 177.584 0.169 0.000 1.181 69 A CA 1.297 53.414 52.037 0.132 0.000 0.623 69 A CB -0.537 18.448 19.000 -0.026 0.000 0.818 69 A HN 0.147 nan 8.150 nan 0.000 0.443 70 M N -1.132 118.476 119.600 0.014 0.000 2.117 70 M HA -0.174 4.309 4.480 0.004 0.000 0.262 70 M C 2.292 178.739 176.300 0.244 0.000 1.065 70 M CA 2.104 57.434 55.300 0.050 0.000 1.114 70 M CB -0.267 32.233 32.600 -0.167 0.000 1.361 70 M HN 0.405 nan 8.290 nan 0.000 0.408 71 K N 0.930 121.422 120.400 0.153 0.000 2.026 71 K HA -0.080 4.242 4.320 0.004 0.000 0.208 71 K C 1.755 178.458 176.600 0.172 0.000 1.048 71 K CA 1.976 58.350 56.287 0.146 0.000 0.929 71 K CB -0.533 32.023 32.500 0.093 0.000 0.713 71 K HN 0.242 nan 8.250 nan 0.000 0.439 72 A N -0.525 122.408 122.820 0.188 0.000 1.933 72 A HA -0.140 4.183 4.320 0.004 0.000 0.218 72 A C 2.230 179.943 177.584 0.216 0.000 1.175 72 A CA 1.539 53.679 52.037 0.172 0.000 0.628 72 A CB -0.940 18.143 19.000 0.139 0.000 0.814 72 A HN 0.552 nan 8.150 nan 0.000 0.444 73 Y N 0.456 120.868 120.300 0.186 0.000 2.133 73 Y HA -0.169 4.382 4.550 0.002 0.000 0.287 73 Y C 2.052 178.063 175.900 0.184 0.000 1.134 73 Y CA 1.911 60.164 58.100 0.255 0.000 1.133 73 Y CB -0.238 38.469 38.460 0.413 0.000 0.987 73 Y HN 0.252 nan 8.280 nan 0.000 0.502 74 I N 0.152 120.930 120.570 0.347 0.000 2.208 74 I HA -0.332 3.840 4.170 0.004 0.000 0.245 74 I C 1.875 178.012 176.117 0.032 0.000 1.097 74 I CA 1.637 63.044 61.300 0.179 0.000 1.363 74 I CB -0.494 37.643 38.000 0.229 0.000 1.051 74 I HN 0.260 nan 8.210 nan 0.000 0.413 75 D N 0.832 121.259 120.400 0.044 0.000 2.123 75 D HA -0.213 4.429 4.640 0.004 0.000 0.196 75 D C 2.071 178.318 176.300 -0.089 0.000 0.992 75 D CA 1.246 55.239 54.000 -0.012 0.000 0.833 75 D CB -0.191 40.611 40.800 0.004 0.000 0.954 75 D HN 0.127 nan 8.370 nan 0.000 0.455 76 K N 0.807 121.126 120.400 -0.135 0.000 2.097 76 K HA -0.050 4.272 4.320 0.004 0.000 0.205 76 K C 1.885 178.354 176.600 -0.218 0.000 1.050 76 K CA 0.649 56.784 56.287 -0.253 0.000 0.938 76 K CB -0.478 31.811 32.500 -0.352 0.000 0.718 76 K HN -0.044 nan 8.250 nan 0.000 0.442 77 V N 1.571 121.344 119.914 -0.236 0.000 2.343 77 V HA -0.190 3.933 4.120 0.004 0.000 0.247 77 V C 2.192 178.220 176.094 -0.110 0.000 1.051 77 V CA 1.887 64.066 62.300 -0.201 0.000 1.036 77 V CB -0.443 31.232 31.823 -0.246 0.000 0.654 77 V HN 0.363 nan 8.190 nan 0.000 0.451 78 E N -0.153 119.994 120.200 -0.088 0.000 2.110 78 E HA -0.243 4.110 4.350 0.004 0.000 0.193 78 E C 2.194 178.750 176.600 -0.073 0.000 0.988 78 E CA 1.269 57.634 56.400 -0.058 0.000 0.804 78 E CB -0.144 29.532 29.700 -0.040 0.000 0.745 78 E HN 0.743 nan 8.360 nan 0.000 0.458 79 E N 0.641 120.780 120.200 -0.102 0.000 2.051 79 E HA -0.143 4.210 4.350 0.004 0.000 0.192 79 E C 2.254 178.777 176.600 -0.127 0.000 0.991 79 E CA 0.640 56.967 56.400 -0.122 0.000 0.799 79 E CB 0.003 29.607 29.700 -0.160 0.000 0.748 79 E HN 0.179 nan 8.360 nan 0.000 0.449 80 L N 0.426 121.589 121.223 -0.101 0.000 2.141 80 L HA -0.138 4.204 4.340 0.004 0.000 0.209 80 L C 2.542 179.418 176.870 0.010 0.000 1.094 80 L CA 0.998 55.820 54.840 -0.030 0.000 0.763 80 L CB -0.279 41.814 42.059 0.056 0.000 0.908 80 L HN 0.052 nan 8.230 nan 0.000 0.437 81 K N 0.917 121.309 120.400 -0.013 0.000 2.057 81 K HA -0.205 4.118 4.320 0.004 0.000 0.207 81 K C 2.149 178.741 176.600 -0.015 0.000 1.049 81 K CA 1.809 58.099 56.287 0.004 0.000 0.931 81 K CB -0.087 32.408 32.500 -0.009 0.000 0.714 81 K HN 0.400 nan 8.250 nan 0.000 0.440 82 K N 1.078 121.447 120.400 -0.052 0.000 2.155 82 K HA -0.120 4.203 4.320 0.004 0.000 0.203 82 K C 2.093 178.631 176.600 -0.104 0.000 1.052 82 K CA 1.240 57.488 56.287 -0.065 0.000 0.948 82 K CB -0.014 32.444 32.500 -0.070 0.000 0.728 82 K HN -0.053 nan 8.250 nan 0.000 0.448 83 K N 0.112 120.402 120.400 -0.184 0.000 2.007 83 K HA -0.117 4.205 4.320 0.004 0.000 0.206 83 K C 1.233 177.618 176.600 -0.359 0.000 1.047 83 K CA 1.309 57.389 56.287 -0.346 0.000 0.937 83 K CB -0.049 32.104 32.500 -0.577 0.000 0.718 83 K HN 0.217 nan 8.250 nan 0.000 0.438 84 Y N -0.175 120.106 120.300 -0.032 0.000 2.497 84 Y HA 0.287 4.840 4.550 0.004 0.000 0.265 84 Y C 0.828 176.717 175.900 -0.018 0.000 1.111 84 Y CA 0.327 58.412 58.100 -0.024 0.000 1.288 84 Y CB 0.615 39.060 38.460 -0.025 0.000 1.082 84 Y HN 0.327 nan 8.280 nan 0.000 0.536 85 G N 1.229 110.088 108.800 0.098 0.000 2.733 85 G HA2 -0.103 3.859 3.960 0.004 0.000 0.686 85 G HA3 -0.103 3.859 3.960 0.004 0.000 0.686 85 G C -1.052 173.888 174.900 0.067 0.000 1.373 85 G CA -0.282 44.854 45.100 0.059 0.000 0.838 85 G HN 0.147 nan 8.290 nan 0.000 0.588 86 I N 0.000 120.595 120.570 0.042 0.000 2.984 86 I HA 0.000 4.172 4.170 0.004 0.000 0.288 86 I CA 0.000 61.326 61.300 0.043 0.000 1.566 86 I CB 0.000 38.028 38.000 0.047 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494