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 1ka8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DADPTFDFIG YLETLPQTSG MYMGNASIIP RNYRKYLYHA YLAYMEANGY DATA SEQUENCE RNVLSLKMFG LGLPVMLKEY GLNYEKRHTK QGIQTNLTLK EESYGDWLPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.346 176.300 0.077 0.000 2.045 1 D CA 0.000 54.035 54.000 0.059 0.000 0.868 1 D CB 0.000 40.846 40.800 0.077 0.000 0.688 2 A N 0.062 122.962 122.820 0.133 0.000 2.312 2 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 2 A C 0.069 177.752 177.584 0.166 0.000 1.256 2 A CA 1.233 53.359 52.037 0.148 0.000 0.966 2 A CB 0.043 19.162 19.000 0.199 0.000 1.053 2 A HN 0.605 nan 8.150 nan 0.000 0.510 3 D N -0.652 119.857 120.400 0.181 0.000 3.026 3 D HA -0.110 4.530 4.640 -0.000 0.000 0.248 3 D C -1.161 175.292 176.300 0.255 0.000 1.100 3 D CA 0.881 54.992 54.000 0.184 0.000 0.855 3 D CB -0.529 40.333 40.800 0.104 0.000 1.011 3 D HN 0.322 nan 8.370 nan 0.000 0.423 4 P HA -0.213 nan 4.420 nan 0.000 0.215 4 P C 1.587 179.069 177.300 0.303 0.000 1.153 4 P CA 1.416 64.600 63.100 0.138 0.000 0.853 4 P CB 0.010 31.436 31.700 -0.456 0.000 0.788 5 T N -0.228 114.493 114.554 0.279 0.000 2.699 5 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 5 T C 1.491 176.356 174.700 0.276 0.000 1.036 5 T CA 1.466 63.736 62.100 0.284 0.000 1.147 5 T CB -0.999 67.949 68.868 0.133 0.000 0.862 5 T HN 0.046 nan 8.240 nan 0.000 0.446 6 F N 2.288 122.321 119.950 0.139 0.000 2.134 6 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 6 F C 1.934 177.876 175.800 0.238 0.000 1.097 6 F CA 1.366 59.456 58.000 0.151 0.000 1.264 6 F CB -0.325 38.713 39.000 0.062 0.000 1.001 6 F HN 0.075 nan 8.300 nan 0.000 0.479 7 D N 0.109 120.664 120.400 0.257 0.000 2.117 7 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 7 D C 2.104 178.311 176.300 -0.154 0.000 0.987 7 D CA 1.584 55.650 54.000 0.109 0.000 0.829 7 D CB -1.003 39.969 40.800 0.286 0.000 0.961 7 D HN 0.393 nan 8.370 nan 0.000 0.460 8 F N 1.986 121.725 119.950 -0.352 0.000 2.091 8 F HA -0.217 4.310 4.527 0.000 0.000 0.299 8 F C 1.947 177.561 175.800 -0.309 0.000 1.103 8 F CA 1.202 58.811 58.000 -0.651 0.000 1.228 8 F CB -0.166 38.628 39.000 -0.343 0.000 0.984 8 F HN -0.162 nan 8.300 nan 0.000 0.477 9 I N 1.207 121.639 120.570 -0.230 0.000 2.800 9 I HA -0.183 3.987 4.170 -0.000 0.000 0.266 9 I C 2.625 178.213 176.117 -0.883 0.000 1.249 9 I CA 1.237 62.285 61.300 -0.421 0.000 1.458 9 I CB -2.547 35.350 38.000 -0.171 0.000 1.093 9 I HN 0.375 nan 8.210 nan 0.000 0.466 10 G N -0.788 107.491 108.800 -0.868 0.000 2.572 10 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 10 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 10 G C 1.142 175.594 174.900 -0.746 0.000 1.133 10 G CA 0.026 44.497 45.100 -1.047 0.000 0.791 10 G HN 0.356 nan 8.290 nan 0.000 0.538 11 Y N 0.394 120.373 120.300 -0.536 0.000 2.495 11 Y HA 0.451 5.001 4.550 0.000 0.000 0.293 11 Y C 0.652 176.339 175.900 -0.355 0.000 1.186 11 Y CA -0.301 57.598 58.100 -0.335 0.000 1.266 11 Y CB 0.036 38.405 38.460 -0.152 0.000 1.101 11 Y HN -0.048 nan 8.280 nan 0.000 0.517 12 L N 0.349 121.377 121.223 -0.326 0.000 2.334 12 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 12 L C -0.448 176.310 176.870 -0.187 0.000 1.013 12 L CA -0.794 53.904 54.840 -0.236 0.000 0.816 12 L CB 2.232 44.139 42.059 -0.254 0.000 1.278 12 L HN 0.052 nan 8.230 nan 0.000 0.431 13 E N 0.390 120.532 120.200 -0.097 0.000 2.312 13 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 13 E C -1.036 175.543 176.600 -0.035 0.000 0.894 13 E CA -0.823 55.537 56.400 -0.066 0.000 0.773 13 E CB 2.359 32.036 29.700 -0.039 0.000 1.241 13 E HN 0.582 nan 8.360 nan 0.000 0.432 14 T N -0.092 114.446 114.554 -0.027 0.000 2.922 14 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 14 T C 0.084 174.772 174.700 -0.020 0.000 1.005 14 T CA -0.789 61.302 62.100 -0.016 0.000 1.061 14 T CB 0.633 69.496 68.868 -0.009 0.000 1.007 14 T HN 0.220 nan 8.240 nan 0.000 0.502 15 L N 2.511 123.717 121.223 -0.027 0.000 2.334 15 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 15 L C -1.488 175.362 176.870 -0.034 0.000 1.020 15 L CA -2.764 52.057 54.840 -0.030 0.000 0.812 15 L CB 2.058 44.094 42.059 -0.038 0.000 1.264 15 L HN 0.438 nan 8.230 nan 0.000 0.439 16 P HA -0.152 nan 4.420 nan 0.000 0.220 16 P C -0.639 176.639 177.300 -0.036 0.000 1.144 16 P CA 1.118 64.201 63.100 -0.028 0.000 0.800 16 P CB 0.096 31.782 31.700 -0.023 0.000 0.772 17 Q N -3.066 116.706 119.800 -0.046 0.000 2.482 17 Q HA 0.162 4.502 4.340 -0.000 0.000 0.286 17 Q C -0.646 175.306 176.000 -0.080 0.000 1.007 17 Q CA -0.692 55.077 55.803 -0.057 0.000 0.801 17 Q CB 0.131 28.840 28.738 -0.048 0.000 1.455 17 Q HN -0.243 nan 8.270 nan 0.000 0.398 18 T N 1.059 115.554 114.554 -0.098 0.000 4.216 18 T HA 0.153 4.503 4.350 -0.000 0.000 0.221 18 T C 0.128 174.743 174.700 -0.142 0.000 0.939 18 T CA 0.917 62.935 62.100 -0.136 0.000 1.218 18 T CB -1.240 67.539 68.868 -0.149 0.000 1.266 18 T HN 0.593 nan 8.240 nan 0.000 0.917 19 S N 1.298 116.920 115.700 -0.129 0.000 3.053 19 S HA 0.428 4.898 4.470 -0.000 0.000 0.255 19 S C 1.021 175.545 174.600 -0.127 0.000 0.976 19 S CA -0.232 57.889 58.200 -0.131 0.000 1.159 19 S CB 0.272 63.424 63.200 -0.079 0.000 1.110 19 S HN 0.631 nan 8.310 nan 0.000 0.633 20 G N 1.972 110.695 108.800 -0.130 0.000 2.783 20 G HA2 0.548 4.508 3.960 -0.000 0.000 0.182 20 G HA3 0.548 4.508 3.960 -0.000 0.000 0.182 20 G C 0.191 175.024 174.900 -0.111 0.000 1.516 20 G CA -1.020 44.028 45.100 -0.086 0.000 1.079 20 G HN 0.424 nan 8.290 nan 0.000 0.573 21 M N -0.406 119.171 119.600 -0.038 0.000 2.245 21 M HA 0.167 4.647 4.480 -0.000 0.000 0.312 21 M C -0.887 175.398 176.300 -0.024 0.000 1.070 21 M CA 0.603 55.908 55.300 0.009 0.000 1.162 21 M CB 0.359 33.013 32.600 0.091 0.000 1.448 21 M HN 0.362 nan 8.290 nan 0.000 0.446 22 Y N 0.854 121.127 120.300 -0.045 0.000 2.361 22 Y HA 0.285 4.836 4.550 0.000 0.000 0.332 22 Y C 0.226 176.225 175.900 0.166 0.000 1.101 22 Y CA -0.622 57.495 58.100 0.029 0.000 1.137 22 Y CB 1.288 39.731 38.460 -0.028 0.000 1.207 22 Y HN 0.505 nan 8.280 nan 0.000 0.463 23 M N 4.138 123.936 119.600 0.329 0.000 3.254 23 M HA 0.254 4.734 4.480 -0.000 0.000 0.257 23 M C 0.624 177.088 176.300 0.273 0.000 1.490 23 M CA -0.344 55.130 55.300 0.290 0.000 1.620 23 M CB -1.088 31.651 32.600 0.230 0.000 1.157 23 M HN 0.759 nan 8.290 nan 0.000 0.541 24 G N 3.303 112.300 108.800 0.329 0.000 2.224 24 G HA2 0.012 3.972 3.960 -0.000 0.000 0.357 24 G HA3 0.012 3.972 3.960 -0.000 0.000 0.357 24 G C -0.143 174.760 174.900 0.006 0.000 1.436 24 G CA 0.142 45.261 45.100 0.032 0.000 1.070 24 G HN 0.880 nan 8.290 nan 0.000 0.556 25 N N -3.865 114.847 118.700 0.019 0.000 3.185 25 N HA 0.369 5.109 4.740 -0.000 0.000 0.238 25 N C 0.632 176.255 175.510 0.188 0.000 1.451 25 N CA -0.209 52.850 53.050 0.014 0.000 0.888 25 N CB 0.965 39.411 38.487 -0.069 0.000 1.413 25 N HN 0.585 nan 8.380 nan 0.000 0.511 26 A N 0.802 123.682 122.820 0.100 0.000 2.024 26 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 26 A C 1.973 179.573 177.584 0.026 0.000 1.164 26 A CA 2.067 54.174 52.037 0.117 0.000 0.643 26 A CB -0.807 18.250 19.000 0.096 0.000 0.806 26 A HN 0.635 nan 8.150 nan 0.000 0.451 27 S N -0.388 115.316 115.700 0.006 0.000 2.368 27 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 27 S C 0.832 175.413 174.600 -0.031 0.000 1.029 27 S CA 0.271 58.460 58.200 -0.018 0.000 0.988 27 S CB -0.457 62.729 63.200 -0.023 0.000 0.838 27 S HN 0.536 nan 8.310 nan 0.000 0.462 28 I N 3.210 123.758 120.570 -0.036 0.000 2.948 28 I HA -0.097 4.073 4.170 -0.000 0.000 0.284 28 I C 1.005 177.108 176.117 -0.023 0.000 1.181 28 I CA -0.314 60.949 61.300 -0.061 0.000 1.372 28 I CB -0.068 37.810 38.000 -0.204 0.000 1.443 28 I HN 0.172 nan 8.210 nan 0.000 0.554 29 I N 8.649 129.194 120.570 -0.041 0.000 2.170 29 I HA -0.044 4.126 4.170 -0.000 0.000 0.208 29 I C -1.131 174.951 176.117 -0.058 0.000 1.047 29 I CA 0.087 61.354 61.300 -0.055 0.000 1.354 29 I CB -2.188 35.788 38.000 -0.040 0.000 1.139 29 I HN 0.351 nan 8.210 nan 0.000 0.397 30 P HA -0.097 nan 4.420 nan 0.000 0.243 30 P C -0.245 177.028 177.300 -0.045 0.000 1.107 30 P CA 0.512 63.589 63.100 -0.039 0.000 0.848 30 P CB -0.147 31.545 31.700 -0.014 0.000 0.771 31 R N 3.223 123.639 120.500 -0.140 0.000 2.734 31 R HA 0.127 4.467 4.340 -0.000 0.000 0.266 31 R C 0.597 176.792 176.300 -0.175 0.000 1.044 31 R CA 0.330 56.312 56.100 -0.196 0.000 1.128 31 R CB 0.118 30.095 30.300 -0.538 0.000 1.010 31 R HN 0.382 nan 8.270 nan 0.000 0.461 32 N N 1.729 120.484 118.700 0.091 0.000 2.648 32 N HA 0.080 4.820 4.740 -0.000 0.000 0.261 32 N C -0.075 175.474 175.510 0.066 0.000 1.138 32 N CA -0.148 52.920 53.050 0.030 0.000 0.804 32 N CB 0.317 38.943 38.487 0.233 0.000 1.237 32 N HN 0.454 nan 8.380 nan 0.000 0.532 33 Y N 0.958 121.400 120.300 0.236 0.000 2.403 33 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 33 Y C 2.228 178.213 175.900 0.142 0.000 1.143 33 Y CA 0.650 58.877 58.100 0.212 0.000 1.257 33 Y CB 0.294 38.851 38.460 0.161 0.000 0.984 33 Y HN 0.359 nan 8.280 nan 0.000 0.550 34 R N 0.722 121.332 120.500 0.183 0.000 2.173 34 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 34 R C 2.021 178.341 176.300 0.033 0.000 1.035 34 R CA 0.896 57.055 56.100 0.099 0.000 1.004 34 R CB 0.007 30.358 30.300 0.084 0.000 0.917 34 R HN 0.180 nan 8.270 nan 0.000 0.462 35 K N -1.393 118.971 120.400 -0.061 0.000 2.168 35 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 35 K C -0.533 175.825 176.600 -0.404 0.000 1.049 35 K CA 0.544 56.653 56.287 -0.297 0.000 0.974 35 K CB 0.267 32.433 32.500 -0.556 0.000 0.792 35 K HN 0.035 nan 8.250 nan 0.000 0.463 36 Y N 1.141 121.433 120.300 -0.014 0.000 2.331 36 Y HA 0.118 4.668 4.550 0.000 0.000 0.338 36 Y C 0.766 176.721 175.900 0.092 0.000 0.976 36 Y CA -0.956 57.109 58.100 -0.058 0.000 1.137 36 Y CB 1.592 39.750 38.460 -0.503 0.000 1.172 36 Y HN -0.063 nan 8.280 nan 0.000 0.478 37 L N 3.131 124.538 121.223 0.306 0.000 2.012 37 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 37 L C 1.982 179.010 176.870 0.263 0.000 1.073 37 L CA 1.983 57.030 54.840 0.346 0.000 0.748 37 L CB -1.002 41.280 42.059 0.371 0.000 0.891 37 L HN 0.794 nan 8.230 nan 0.000 0.431 38 Y N -0.367 119.952 120.300 0.032 0.000 2.224 38 Y HA -0.272 4.278 4.550 -0.000 0.000 0.289 38 Y C 2.687 178.672 175.900 0.140 0.000 1.146 38 Y CA 2.085 60.090 58.100 -0.158 0.000 1.182 38 Y CB -0.332 38.070 38.460 -0.097 0.000 0.983 38 Y HN 0.425 nan 8.280 nan 0.000 0.524 39 H N -0.906 118.213 119.070 0.082 0.000 2.389 39 H HA 0.014 4.570 4.556 0.000 0.000 0.299 39 H C 2.327 177.821 175.328 0.277 0.000 1.081 39 H CA 0.994 57.116 56.048 0.123 0.000 1.345 39 H CB -0.938 28.933 29.762 0.181 0.000 1.393 39 H HN 0.403 nan 8.280 nan 0.000 0.520 40 A N 0.535 123.635 122.820 0.467 0.000 1.908 40 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 40 A C 2.234 179.976 177.584 0.264 0.000 1.181 40 A CA 1.726 54.086 52.037 0.539 0.000 0.627 40 A CB -1.080 18.308 19.000 0.647 0.000 0.818 40 A HN 0.488 nan 8.150 nan 0.000 0.445 41 Y N 0.875 120.975 120.300 -0.333 0.000 2.097 41 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 41 Y C 1.966 177.472 175.900 -0.657 0.000 1.152 41 Y CA 1.850 59.286 58.100 -1.107 0.000 1.136 41 Y CB -0.650 37.054 38.460 -1.259 0.000 0.975 41 Y HN 0.232 nan 8.280 nan 0.000 0.498 42 L N -0.134 120.622 121.223 -0.779 0.000 2.012 42 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 42 L C 2.830 179.420 176.870 -0.468 0.000 1.073 42 L CA 1.357 55.783 54.840 -0.690 0.000 0.748 42 L CB -1.295 40.503 42.059 -0.436 0.000 0.891 42 L HN 0.331 nan 8.230 nan 0.000 0.431 43 A N -0.522 122.115 122.820 -0.306 0.000 1.917 43 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 43 A C 2.214 179.643 177.584 -0.259 0.000 1.182 43 A CA 1.995 53.820 52.037 -0.353 0.000 0.633 43 A CB -0.946 17.745 19.000 -0.514 0.000 0.819 43 A HN 0.488 nan 8.150 nan 0.000 0.448 44 Y N -0.144 119.856 120.300 -0.500 0.000 2.089 44 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 44 Y C 2.416 177.988 175.900 -0.547 0.000 1.139 44 Y CA 2.117 59.768 58.100 -0.748 0.000 1.123 44 Y CB -0.388 37.475 38.460 -0.996 0.000 0.980 44 Y HN 0.211 nan 8.280 nan 0.000 0.493 45 M N 0.512 119.678 119.600 -0.725 0.000 2.088 45 M HA -0.278 4.202 4.480 -0.000 0.000 0.256 45 M C 2.233 178.258 176.300 -0.459 0.000 1.071 45 M CA 1.935 56.804 55.300 -0.718 0.000 1.097 45 M CB -1.428 30.759 32.600 -0.689 0.000 1.315 45 M HN 0.398 nan 8.290 nan 0.000 0.406 46 E N 0.035 120.014 120.200 -0.368 0.000 2.085 46 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 46 E C 1.905 178.392 176.600 -0.189 0.000 0.994 46 E CA 1.660 57.928 56.400 -0.220 0.000 0.801 46 E CB -0.033 29.544 29.700 -0.204 0.000 0.743 46 E HN 0.470 nan 8.360 nan 0.000 0.453 47 A N 1.035 123.709 122.820 -0.244 0.000 2.019 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 47 A C 1.605 179.081 177.584 -0.179 0.000 1.164 47 A CA 1.293 53.232 52.037 -0.164 0.000 0.644 47 A CB -0.442 18.505 19.000 -0.089 0.000 0.805 47 A HN 0.321 nan 8.150 nan 0.000 0.449 48 N N -0.824 117.692 118.700 -0.307 0.000 2.251 48 N HA 0.283 5.023 4.740 -0.000 0.000 0.217 48 N C 0.616 176.218 175.510 0.153 0.000 1.124 48 N CA 0.330 53.283 53.050 -0.162 0.000 0.843 48 N CB 0.388 38.607 38.487 -0.447 0.000 1.024 48 N HN 0.541 nan 8.380 nan 0.000 0.501 49 G N 1.278 110.124 108.800 0.076 0.000 2.225 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 49 G C -0.856 174.093 174.900 0.082 0.000 1.060 49 G CA -0.021 45.113 45.100 0.057 0.000 0.833 49 G HN 0.329 nan 8.290 nan 0.000 0.498 50 Y N -1.037 119.170 120.300 -0.154 0.000 2.328 50 Y HA 0.623 5.173 4.550 0.000 0.000 0.336 50 Y C 1.334 177.159 175.900 -0.125 0.000 0.960 50 Y CA -1.542 56.485 58.100 -0.122 0.000 1.134 50 Y CB 1.590 39.974 38.460 -0.127 0.000 1.166 50 Y HN 0.084 nan 8.280 nan 0.000 0.464 51 R N 0.372 120.895 120.500 0.038 0.000 2.189 51 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 51 R C 0.037 176.344 176.300 0.012 0.000 1.012 51 R CA 0.215 56.313 56.100 -0.003 0.000 1.015 51 R CB -0.037 30.252 30.300 -0.018 0.000 0.938 51 R HN 0.536 nan 8.270 nan 0.000 0.472 52 N N 2.076 120.807 118.700 0.052 0.000 2.415 52 N HA 0.133 4.873 4.740 -0.000 0.000 0.246 52 N C -0.467 175.101 175.510 0.097 0.000 1.078 52 N CA -0.339 52.754 53.050 0.070 0.000 0.942 52 N CB 1.587 40.121 38.487 0.079 0.000 1.140 52 N HN -0.030 nan 8.380 nan 0.000 0.501 53 V N 0.135 120.095 119.914 0.077 0.000 2.769 53 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 53 V C 0.349 176.598 176.094 0.257 0.000 1.061 53 V CA -1.274 61.097 62.300 0.119 0.000 0.931 53 V CB 1.548 33.326 31.823 -0.075 0.000 1.010 53 V HN 0.443 nan 8.190 nan 0.000 0.433 54 L N 3.673 125.147 121.223 0.418 0.000 2.483 54 L HA 0.275 4.615 4.340 -0.000 0.000 0.276 54 L C 1.274 178.397 176.870 0.423 0.000 1.213 54 L CA 0.389 55.447 54.840 0.365 0.000 0.843 54 L CB 1.056 43.316 42.059 0.335 0.000 1.107 54 L HN 1.111 nan 8.230 nan 0.000 0.487 55 S N 2.663 118.524 115.700 0.269 0.000 2.608 55 S HA 0.054 4.524 4.470 -0.000 0.000 0.261 55 S C 1.064 175.734 174.600 0.117 0.000 1.314 55 S CA -0.762 57.553 58.200 0.192 0.000 0.992 55 S CB 0.960 64.214 63.200 0.090 0.000 0.935 55 S HN 0.651 nan 8.310 nan 0.000 0.564 56 L N 0.871 121.950 121.223 -0.239 0.000 2.012 56 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 56 L C 2.397 179.212 176.870 -0.091 0.000 1.073 56 L CA 2.298 56.823 54.840 -0.526 0.000 0.748 56 L CB -1.281 40.394 42.059 -0.640 0.000 0.891 56 L HN 1.026 nan 8.230 nan 0.000 0.431 57 K N -0.867 119.506 120.400 -0.045 0.000 2.032 57 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 57 K C 2.130 178.757 176.600 0.045 0.000 1.048 57 K CA 1.729 58.022 56.287 0.009 0.000 0.927 57 K CB 0.002 32.507 32.500 0.008 0.000 0.712 57 K HN 0.232 nan 8.250 nan 0.000 0.441 58 M N -0.187 119.456 119.600 0.070 0.000 2.099 58 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 58 M C 2.106 178.447 176.300 0.069 0.000 1.067 58 M CA 1.307 56.648 55.300 0.069 0.000 1.124 58 M CB -1.028 31.625 32.600 0.089 0.000 1.353 58 M HN 0.160 nan 8.290 nan 0.000 0.410 59 F N 1.094 121.032 119.950 -0.020 0.000 2.095 59 F HA -0.156 4.371 4.527 0.000 0.000 0.298 59 F C 2.230 177.982 175.800 -0.081 0.000 1.104 59 F CA 1.967 59.925 58.000 -0.070 0.000 1.232 59 F CB -0.769 38.235 39.000 0.008 0.000 0.987 59 F HN 0.211 nan 8.300 nan 0.000 0.475 60 G N 0.910 109.822 108.800 0.186 0.000 2.491 60 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 60 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 60 G C 1.776 176.620 174.900 -0.094 0.000 1.180 60 G CA 1.330 46.470 45.100 0.067 0.000 0.774 60 G HN 0.444 nan 8.290 nan 0.000 0.562 61 L N 0.678 121.863 121.223 -0.064 0.000 2.012 61 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 61 L C 3.209 179.995 176.870 -0.141 0.000 1.073 61 L CA 1.324 56.117 54.840 -0.078 0.000 0.748 61 L CB -0.798 41.237 42.059 -0.039 0.000 0.891 61 L HN 0.372 nan 8.230 nan 0.000 0.431 62 G N -0.417 108.271 108.800 -0.187 0.000 2.402 62 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 62 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 62 G C 1.623 176.347 174.900 -0.294 0.000 1.162 62 G CA 0.423 45.394 45.100 -0.215 0.000 0.777 62 G HN 0.214 nan 8.290 nan 0.000 0.539 63 L N 1.050 121.988 121.223 -0.475 0.000 2.017 63 L HA -0.192 4.148 4.340 -0.000 0.000 0.234 63 L C 0.276 176.900 176.870 -0.410 0.000 1.097 63 L CA 2.566 57.090 54.840 -0.527 0.000 0.816 63 L CB -0.988 40.694 42.059 -0.628 0.000 0.914 63 L HN 0.195 nan 8.230 nan 0.000 0.444 64 P HA -0.187 nan 4.420 nan 0.000 0.216 64 P C 1.802 179.043 177.300 -0.098 0.000 1.157 64 P CA 1.840 64.778 63.100 -0.270 0.000 0.880 64 P CB -0.016 31.582 31.700 -0.170 0.000 0.791 65 V N -0.742 119.115 119.914 -0.094 0.000 2.223 65 V HA -0.287 3.833 4.120 -0.000 0.000 0.244 65 V C 2.432 178.532 176.094 0.009 0.000 1.045 65 V CA 2.190 64.469 62.300 -0.034 0.000 1.000 65 V CB -1.371 30.428 31.823 -0.041 0.000 0.635 65 V HN 0.084 nan 8.190 nan 0.000 0.445 66 M N -0.704 118.905 119.600 0.014 0.000 2.202 66 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 66 M C 2.243 178.650 176.300 0.179 0.000 1.063 66 M CA 1.839 57.218 55.300 0.131 0.000 1.097 66 M CB -0.638 32.042 32.600 0.133 0.000 1.382 66 M HN 0.286 nan 8.290 nan 0.000 0.413 67 L N -0.125 121.149 121.223 0.085 0.000 2.017 67 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 67 L C 2.764 179.717 176.870 0.139 0.000 1.073 67 L CA 1.043 55.951 54.840 0.113 0.000 0.745 67 L CB -0.661 41.430 42.059 0.054 0.000 0.894 67 L HN 0.209 nan 8.230 nan 0.000 0.432 68 K N 0.523 120.977 120.400 0.090 0.000 2.103 68 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 68 K C 1.900 178.549 176.600 0.082 0.000 1.048 68 K CA 1.455 57.787 56.287 0.076 0.000 0.930 68 K CB -0.210 32.319 32.500 0.048 0.000 0.716 68 K HN 0.393 nan 8.250 nan 0.000 0.444 69 E N -1.122 119.130 120.200 0.087 0.000 2.160 69 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 69 E C 1.443 178.067 176.600 0.040 0.000 0.991 69 E CA 1.050 57.482 56.400 0.054 0.000 0.810 69 E CB -0.088 29.665 29.700 0.089 0.000 0.742 69 E HN 0.415 nan 8.360 nan 0.000 0.466 70 Y N -0.459 119.877 120.300 0.060 0.000 2.490 70 Y HA 0.129 4.679 4.550 -0.000 0.000 0.281 70 Y C 1.390 177.291 175.900 0.002 0.000 1.174 70 Y CA 0.271 58.376 58.100 0.007 0.000 1.295 70 Y CB 1.007 39.412 38.460 -0.092 0.000 1.062 70 Y HN 0.085 nan 8.280 nan 0.000 0.522 71 G N 0.955 109.843 108.800 0.147 0.000 2.182 71 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 71 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 71 G C -0.355 174.590 174.900 0.075 0.000 1.042 71 G CA 0.060 45.214 45.100 0.090 0.000 0.775 71 G HN 0.263 nan 8.290 nan 0.000 0.501 72 L N -0.870 120.404 121.223 0.085 0.000 2.319 72 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 72 L C 0.334 177.247 176.870 0.071 0.000 1.011 72 L CA -1.007 53.868 54.840 0.060 0.000 0.818 72 L CB 1.653 43.736 42.059 0.041 0.000 1.316 72 L HN 0.087 nan 8.230 nan 0.000 0.432 73 N N 0.842 119.579 118.700 0.060 0.000 2.527 73 N HA 0.182 4.922 4.740 -0.000 0.000 0.236 73 N C -1.141 174.426 175.510 0.096 0.000 0.999 73 N CA -0.472 52.619 53.050 0.069 0.000 0.935 73 N CB 0.918 39.424 38.487 0.032 0.000 1.132 73 N HN 0.399 nan 8.380 nan 0.000 0.511 74 Y N 2.741 123.041 120.300 0.000 0.000 2.497 74 Y HA 0.010 4.559 4.550 -0.000 0.000 0.334 74 Y C -0.221 175.676 175.900 -0.005 0.000 1.199 74 Y CA 0.343 58.441 58.100 -0.002 0.000 1.425 74 Y CB 0.591 39.052 38.460 0.002 0.000 1.291 74 Y HN 0.397 nan 8.280 nan 0.000 0.562 75 E N 6.281 126.058 120.200 -0.705 0.000 2.294 75 E HA 0.192 4.542 4.350 -0.000 0.000 0.272 75 E C -1.307 174.858 176.600 -0.726 0.000 0.896 75 E CA -0.850 55.212 56.400 -0.562 0.000 0.802 75 E CB 1.822 31.363 29.700 -0.265 0.000 1.267 75 E HN 0.733 nan 8.360 nan 0.000 0.406 76 K N 1.735 121.771 120.400 -0.606 0.000 2.280 76 K HA 0.771 5.091 4.320 -0.000 0.000 0.234 76 K C -0.331 176.130 176.600 -0.231 0.000 1.028 76 K CA -0.989 55.054 56.287 -0.408 0.000 0.882 76 K CB 2.781 35.121 32.500 -0.267 0.000 1.194 76 K HN 0.376 nan 8.250 nan 0.000 0.458 77 R N 1.246 121.620 120.500 -0.211 0.000 2.560 77 R HA 0.162 4.502 4.340 -0.000 0.000 0.267 77 R C -1.402 174.811 176.300 -0.144 0.000 1.150 77 R CA -0.556 55.468 56.100 -0.127 0.000 0.997 77 R CB 1.091 31.324 30.300 -0.111 0.000 1.250 77 R HN 0.805 nan 8.270 nan 0.000 0.433 78 H N 2.306 121.376 119.070 -0.001 0.000 2.683 78 H HA 0.275 4.831 4.556 -0.000 0.000 0.339 78 H C -0.303 175.051 175.328 0.043 0.000 1.081 78 H CA 0.578 56.646 56.048 0.034 0.000 1.432 78 H CB 1.731 31.514 29.762 0.034 0.000 1.462 78 H HN 0.579 nan 8.280 nan 0.000 0.557 79 T N 1.403 116.059 114.554 0.170 0.000 2.812 79 T HA 0.283 4.633 4.350 -0.000 0.000 0.294 79 T C 1.494 176.292 174.700 0.162 0.000 1.159 79 T CA -0.219 61.975 62.100 0.157 0.000 1.008 79 T CB 1.456 70.442 68.868 0.195 0.000 1.289 79 T HN 0.620 nan 8.240 nan 0.000 0.514 80 K N 0.209 120.687 120.400 0.131 0.000 2.063 80 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 80 K C 1.678 178.335 176.600 0.094 0.000 1.048 80 K CA 1.608 57.953 56.287 0.096 0.000 0.928 80 K CB -0.755 31.788 32.500 0.071 0.000 0.713 80 K HN 0.519 nan 8.250 nan 0.000 0.442 81 Q N -0.687 119.185 119.800 0.121 0.000 2.320 81 Q HA 0.314 4.654 4.340 -0.000 0.000 0.201 81 Q C 0.885 176.932 176.000 0.078 0.000 0.910 81 Q CA 0.552 56.364 55.803 0.015 0.000 0.946 81 Q CB 0.340 28.951 28.738 -0.213 0.000 1.062 81 Q HN 0.789 nan 8.270 nan 0.000 0.503 82 G N 0.325 109.265 108.800 0.232 0.000 2.306 82 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.262 82 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.262 82 G C -1.352 173.705 174.900 0.261 0.000 1.263 82 G CA -1.016 44.232 45.100 0.248 0.000 1.088 82 G HN 0.057 nan 8.290 nan 0.000 0.489 83 I N 1.587 122.253 120.570 0.160 0.000 2.371 83 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 83 I C 0.617 176.712 176.117 -0.036 0.000 1.028 83 I CA 0.027 61.290 61.300 -0.061 0.000 1.345 83 I CB 1.522 39.420 38.000 -0.171 0.000 1.407 83 I HN 0.609 nan 8.210 nan 0.000 0.501 84 Q N 4.637 124.272 119.800 -0.276 0.000 2.312 84 Q HA 0.588 4.928 4.340 -0.000 0.000 0.263 84 Q C -0.260 175.550 176.000 -0.318 0.000 0.995 84 Q CA -0.666 54.808 55.803 -0.548 0.000 0.853 84 Q CB 1.619 29.817 28.738 -0.899 0.000 1.300 84 Q HN 0.803 nan 8.270 nan 0.000 0.448 85 T N -0.348 114.063 114.554 -0.238 0.000 2.893 85 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 85 T C 0.405 175.001 174.700 -0.174 0.000 0.991 85 T CA -0.672 61.319 62.100 -0.181 0.000 0.950 85 T CB 0.643 69.519 68.868 0.013 0.000 1.223 85 T HN 0.759 nan 8.240 nan 0.000 0.585 86 N N 0.826 119.437 118.700 -0.149 0.000 2.458 86 N HA 0.222 4.962 4.740 -0.000 0.000 0.274 86 N C -0.738 174.745 175.510 -0.044 0.000 1.242 86 N CA -0.447 52.540 53.050 -0.106 0.000 0.904 86 N CB -0.321 38.095 38.487 -0.117 0.000 1.206 86 N HN 0.585 nan 8.380 nan 0.000 0.510 87 L N 0.077 121.294 121.223 -0.010 0.000 2.341 87 L HA 0.665 5.005 4.340 -0.000 0.000 0.267 87 L C 0.126 177.009 176.870 0.022 0.000 1.009 87 L CA -0.734 54.121 54.840 0.024 0.000 0.819 87 L CB 2.185 44.295 42.059 0.085 0.000 1.323 87 L HN 0.144 nan 8.230 nan 0.000 0.425 88 T N -1.208 113.355 114.554 0.014 0.000 2.864 88 T HA 0.603 4.953 4.350 -0.000 0.000 0.299 88 T C -0.717 173.989 174.700 0.009 0.000 1.166 88 T CA -0.911 61.203 62.100 0.024 0.000 1.007 88 T CB 1.190 70.075 68.868 0.028 0.000 1.219 88 T HN 0.385 nan 8.240 nan 0.000 0.506 89 L N 2.223 123.450 121.223 0.007 0.000 2.367 89 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 89 L C 0.976 177.863 176.870 0.028 0.000 1.129 89 L CA -0.914 53.896 54.840 -0.050 0.000 0.839 89 L CB 0.479 42.393 42.059 -0.242 0.000 1.133 89 L HN 0.688 nan 8.230 nan 0.000 0.453 90 K N 1.810 122.229 120.400 0.032 0.000 2.286 90 K HA -0.038 4.282 4.320 -0.000 0.000 0.256 90 K C 1.231 177.946 176.600 0.191 0.000 0.999 90 K CA -0.101 56.238 56.287 0.087 0.000 0.908 90 K CB 0.714 33.253 32.500 0.065 0.000 0.981 90 K HN 0.690 nan 8.250 nan 0.000 0.500 91 E N 1.761 122.086 120.200 0.208 0.000 2.110 91 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 91 E C 1.008 177.777 176.600 0.281 0.000 0.988 91 E CA 1.257 57.829 56.400 0.288 0.000 0.804 91 E CB -0.043 29.699 29.700 0.070 0.000 0.745 91 E HN 0.560 nan 8.360 nan 0.000 0.458 92 E N 1.861 122.168 120.200 0.178 0.000 2.267 92 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 92 E C 2.202 178.834 176.600 0.052 0.000 0.998 92 E CA 1.467 57.971 56.400 0.174 0.000 0.830 92 E CB -0.436 29.410 29.700 0.244 0.000 0.751 92 E HN 0.458 nan 8.360 nan 0.000 0.491 93 S N 0.870 116.485 115.700 -0.142 0.000 2.370 93 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 93 S C 2.047 176.016 174.600 -1.052 0.000 1.033 93 S CA 1.002 58.615 58.200 -0.979 0.000 1.011 93 S CB -0.964 61.582 63.200 -1.091 0.000 0.852 93 S HN 0.294 nan 8.310 nan 0.000 0.457 94 Y N 2.465 122.472 120.300 -0.489 0.000 2.165 94 Y HA 0.047 4.597 4.550 -0.000 0.000 0.286 94 Y C 2.940 178.672 175.900 -0.280 0.000 1.155 94 Y CA 0.996 58.880 58.100 -0.360 0.000 1.164 94 Y CB -1.054 37.282 38.460 -0.207 0.000 0.978 94 Y HN 0.451 nan 8.280 nan 0.000 0.513 95 G N -1.072 107.695 108.800 -0.055 0.000 2.492 95 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 95 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 95 G C 1.094 175.965 174.900 -0.048 0.000 1.147 95 G CA 0.674 45.755 45.100 -0.031 0.000 0.809 95 G HN 0.232 nan 8.290 nan 0.000 0.533 96 D N 0.165 120.507 120.400 -0.097 0.000 2.077 96 D HA -0.041 4.599 4.640 -0.000 0.000 0.196 96 D C 2.144 178.506 176.300 0.103 0.000 0.986 96 D CA 1.357 55.388 54.000 0.051 0.000 0.829 96 D CB -0.132 40.819 40.800 0.252 0.000 0.983 96 D HN 0.707 nan 8.370 nan 0.000 0.453 97 W N -0.984 120.248 121.300 -0.113 0.000 2.576 97 W HA 0.324 4.984 4.660 -0.000 0.000 0.236 97 W C 0.067 176.499 176.519 -0.146 0.000 0.989 97 W CA -0.383 56.898 57.345 -0.106 0.000 1.254 97 W CB 0.063 29.489 29.460 -0.056 0.000 0.857 97 W HN -0.218 nan 8.180 nan 0.000 0.662 98 L N 4.736 125.534 121.223 -0.710 0.000 2.640 98 L HA 0.037 4.377 4.340 -0.000 0.000 0.280 98 L C -1.653 175.103 176.870 -0.191 0.000 1.229 98 L CA -0.579 53.951 54.840 -0.517 0.000 0.919 98 L CB 0.148 41.750 42.059 -0.763 0.000 1.168 98 L HN -0.447 nan 8.230 nan 0.000 0.496 99 P HA 0.070 nan 4.420 nan 0.000 0.266 99 P C -0.738 176.575 177.300 0.022 0.000 1.195 99 P CA 0.061 63.142 63.100 -0.032 0.000 0.768 99 P CB 0.628 32.323 31.700 -0.008 0.000 0.838 100 K N 0.000 120.415 120.400 0.025 0.000 2.780 100 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 100 K CA 0.000 56.308 56.287 0.035 0.000 0.838 100 K CB 0.000 32.512 32.500 0.020 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543