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_B 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 0.000 176.343 176.300 0.072 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 A N -0.672 122.220 122.820 0.121 0.000 1.963 2 A HA 0.509 4.828 4.320 -0.001 0.000 0.207 2 A C 1.121 178.812 177.584 0.178 0.000 1.243 2 A CA 1.835 53.974 52.037 0.170 0.000 0.728 2 A CB -0.090 19.073 19.000 0.272 0.000 0.895 2 A HN 1.749 nan 8.150 nan 0.000 0.467 3 D N -1.097 119.416 120.400 0.188 0.000 2.828 3 D HA -0.112 4.527 4.640 -0.001 0.000 0.241 3 D C -1.097 175.338 176.300 0.224 0.000 1.142 3 D CA 0.870 54.977 54.000 0.179 0.000 0.755 3 D CB -0.444 40.418 40.800 0.103 0.000 1.014 3 D HN 0.345 nan 8.370 nan 0.000 0.420 4 P HA -0.177 nan 4.420 nan 0.000 0.217 4 P C 1.599 179.011 177.300 0.187 0.000 1.150 4 P CA 1.134 64.278 63.100 0.073 0.000 0.832 4 P CB 0.072 31.509 31.700 -0.439 0.000 0.787 5 T N -0.343 114.362 114.554 0.251 0.000 2.699 5 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 5 T C 1.445 176.341 174.700 0.325 0.000 1.036 5 T CA 1.251 63.562 62.100 0.351 0.000 1.147 5 T CB -0.918 68.151 68.868 0.334 0.000 0.862 5 T HN 0.006 nan 8.240 nan 0.000 0.446 6 F N 2.263 122.307 119.950 0.155 0.000 2.102 6 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 6 F C 2.003 177.951 175.800 0.247 0.000 1.105 6 F CA 1.316 59.421 58.000 0.174 0.000 1.239 6 F CB -0.433 38.622 39.000 0.091 0.000 0.991 6 F HN 0.073 nan 8.300 nan 0.000 0.474 7 D N 0.028 120.578 120.400 0.249 0.000 2.106 7 D HA -0.271 4.369 4.640 -0.001 0.000 0.191 7 D C 2.132 178.350 176.300 -0.137 0.000 0.997 7 D CA 1.782 55.865 54.000 0.138 0.000 0.834 7 D CB -0.987 39.967 40.800 0.257 0.000 0.956 7 D HN 0.378 nan 8.370 nan 0.000 0.448 8 F N 1.737 121.277 119.950 -0.684 0.000 2.091 8 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 8 F C 2.025 177.571 175.800 -0.423 0.000 1.103 8 F CA 1.109 58.433 58.000 -1.128 0.000 1.228 8 F CB -0.228 38.157 39.000 -1.024 0.000 0.984 8 F HN -0.132 nan 8.300 nan 0.000 0.477 9 I N 1.189 121.547 120.570 -0.352 0.000 2.657 9 I HA -0.209 3.961 4.170 -0.001 0.000 0.261 9 I C 2.649 178.279 176.117 -0.812 0.000 1.212 9 I CA 1.355 62.378 61.300 -0.462 0.000 1.453 9 I CB -2.375 35.560 38.000 -0.107 0.000 1.092 9 I HN 0.375 nan 8.210 nan 0.000 0.452 10 G N -0.867 107.505 108.800 -0.713 0.000 2.534 10 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 10 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 10 G C 1.139 175.745 174.900 -0.489 0.000 1.128 10 G CA 0.070 44.677 45.100 -0.822 0.000 0.784 10 G HN 0.335 nan 8.290 nan 0.000 0.542 11 Y N 0.404 120.409 120.300 -0.493 0.000 2.495 11 Y HA 0.434 4.984 4.550 -0.000 0.000 0.293 11 Y C 0.806 176.533 175.900 -0.288 0.000 1.186 11 Y CA -0.539 57.407 58.100 -0.256 0.000 1.266 11 Y CB -0.045 38.404 38.460 -0.018 0.000 1.101 11 Y HN -0.035 nan 8.280 nan 0.000 0.517 12 L N 0.198 121.240 121.223 -0.301 0.000 2.334 12 L HA 0.511 4.851 4.340 -0.001 0.000 0.273 12 L C -0.304 176.454 176.870 -0.185 0.000 1.013 12 L CA -0.769 53.933 54.840 -0.230 0.000 0.816 12 L CB 2.295 44.190 42.059 -0.274 0.000 1.278 12 L HN 0.002 nan 8.230 nan 0.000 0.431 13 E N 0.345 120.485 120.200 -0.099 0.000 2.288 13 E HA 0.412 4.762 4.350 -0.001 0.000 0.268 13 E C -0.958 175.616 176.600 -0.042 0.000 0.885 13 E CA -0.683 55.673 56.400 -0.073 0.000 0.767 13 E CB 2.567 32.237 29.700 -0.051 0.000 1.220 13 E HN 0.633 nan 8.360 nan 0.000 0.427 14 T N -0.181 114.352 114.554 -0.035 0.000 2.907 14 T HA 0.594 4.944 4.350 -0.001 0.000 0.284 14 T C 0.035 174.717 174.700 -0.029 0.000 1.004 14 T CA -0.788 61.299 62.100 -0.022 0.000 1.063 14 T CB 0.552 69.413 68.868 -0.012 0.000 0.992 14 T HN 0.219 nan 8.240 nan 0.000 0.483 15 L N 2.570 123.772 121.223 -0.036 0.000 2.334 15 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 15 L C -1.571 175.273 176.870 -0.042 0.000 1.020 15 L CA -2.791 52.025 54.840 -0.041 0.000 0.812 15 L CB 1.827 43.856 42.059 -0.050 0.000 1.264 15 L HN 0.414 nan 8.230 nan 0.000 0.439 16 P HA -0.142 nan 4.420 nan 0.000 0.223 16 P C -0.566 176.709 177.300 -0.042 0.000 1.144 16 P CA 1.105 64.184 63.100 -0.035 0.000 0.783 16 P CB 0.115 31.797 31.700 -0.030 0.000 0.771 17 Q N -3.219 116.550 119.800 -0.052 0.000 2.482 17 Q HA 0.139 4.479 4.340 -0.001 0.000 0.286 17 Q C -0.567 175.385 176.000 -0.081 0.000 1.007 17 Q CA -0.650 55.117 55.803 -0.061 0.000 0.801 17 Q CB 0.046 28.754 28.738 -0.050 0.000 1.455 17 Q HN -0.262 nan 8.270 nan 0.000 0.398 18 T N 1.099 115.597 114.554 -0.093 0.000 4.597 18 T HA 0.112 4.462 4.350 -0.001 0.000 0.214 18 T C 0.146 174.773 174.700 -0.122 0.000 0.868 18 T CA 0.917 62.945 62.100 -0.120 0.000 1.157 18 T CB -1.280 67.513 68.868 -0.126 0.000 1.378 18 T HN 0.564 nan 8.240 nan 0.000 1.011 19 S N 0.715 116.340 115.700 -0.125 0.000 2.952 19 S HA 0.457 4.927 4.470 -0.001 0.000 0.251 19 S C 1.044 175.537 174.600 -0.180 0.000 1.021 19 S CA -0.293 57.820 58.200 -0.145 0.000 1.067 19 S CB 0.448 63.589 63.200 -0.098 0.000 1.002 19 S HN 0.595 nan 8.310 nan 0.000 0.574 20 G N 2.004 110.698 108.800 -0.176 0.000 2.783 20 G HA2 0.545 4.505 3.960 -0.001 0.000 0.182 20 G HA3 0.545 4.505 3.960 -0.001 0.000 0.182 20 G C 0.197 174.949 174.900 -0.248 0.000 1.516 20 G CA -1.036 43.970 45.100 -0.156 0.000 1.079 20 G HN 0.421 nan 8.290 nan 0.000 0.573 21 M N -0.333 119.187 119.600 -0.132 0.000 2.207 21 M HA 0.222 4.702 4.480 -0.001 0.000 0.311 21 M C -0.923 175.308 176.300 -0.115 0.000 1.127 21 M CA 0.505 55.742 55.300 -0.105 0.000 1.181 21 M CB 0.465 33.107 32.600 0.069 0.000 1.409 21 M HN 0.358 nan 8.290 nan 0.000 0.461 22 Y N 0.621 120.948 120.300 0.046 0.000 2.334 22 Y HA 0.293 4.843 4.550 -0.001 0.000 0.328 22 Y C 0.281 176.337 175.900 0.259 0.000 1.130 22 Y CA -0.931 57.244 58.100 0.126 0.000 1.163 22 Y CB 1.293 39.814 38.460 0.101 0.000 1.207 22 Y HN 0.519 nan 8.280 nan 0.000 0.471 23 M N 4.083 123.943 119.600 0.434 0.000 3.237 23 M HA 0.260 4.739 4.480 -0.001 0.000 0.266 23 M C 0.598 177.097 176.300 0.331 0.000 1.456 23 M CA -0.348 55.184 55.300 0.388 0.000 1.593 23 M CB -1.030 31.764 32.600 0.323 0.000 1.129 23 M HN 0.755 nan 8.290 nan 0.000 0.547 24 G N 3.228 112.253 108.800 0.376 0.000 2.224 24 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.357 24 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.357 24 G C -0.131 174.784 174.900 0.025 0.000 1.436 24 G CA 0.126 45.234 45.100 0.014 0.000 1.070 24 G HN 0.870 nan 8.290 nan 0.000 0.556 25 N N -3.616 115.094 118.700 0.017 0.000 3.046 25 N HA 0.382 5.122 4.740 -0.001 0.000 0.243 25 N C 0.571 176.184 175.510 0.172 0.000 1.452 25 N CA -0.204 52.851 53.050 0.008 0.000 0.882 25 N CB 1.103 39.550 38.487 -0.067 0.000 1.425 25 N HN 0.569 nan 8.380 nan 0.000 0.517 26 A N 0.646 123.526 122.820 0.100 0.000 2.070 26 A HA -0.038 4.281 4.320 -0.001 0.000 0.220 26 A C 1.850 179.451 177.584 0.030 0.000 1.159 26 A CA 1.714 53.822 52.037 0.119 0.000 0.656 26 A CB -0.697 18.373 19.000 0.118 0.000 0.800 26 A HN 0.647 nan 8.150 nan 0.000 0.453 27 S N -0.078 115.628 115.700 0.011 0.000 2.371 27 S HA 0.040 4.510 4.470 -0.001 0.000 0.224 27 S C 0.813 175.404 174.600 -0.016 0.000 1.029 27 S CA 0.227 58.421 58.200 -0.010 0.000 0.978 27 S CB -0.460 62.728 63.200 -0.019 0.000 0.833 27 S HN 0.544 nan 8.310 nan 0.000 0.466 28 I N 2.759 123.317 120.570 -0.021 0.000 2.907 28 I HA -0.080 4.090 4.170 -0.001 0.000 0.285 28 I C 1.193 177.326 176.117 0.025 0.000 1.189 28 I CA -0.273 61.007 61.300 -0.032 0.000 1.376 28 I CB 0.026 37.907 38.000 -0.199 0.000 1.420 28 I HN 0.173 nan 8.210 nan 0.000 0.544 29 I N 9.979 130.553 120.570 0.006 0.000 2.533 29 I HA 0.068 4.237 4.170 -0.001 0.000 0.197 29 I C -1.456 174.666 176.117 0.007 0.000 1.052 29 I CA -0.197 61.100 61.300 -0.004 0.000 1.375 29 I CB -0.852 37.145 38.000 -0.004 0.000 1.199 29 I HN 0.374 nan 8.210 nan 0.000 0.407 30 P HA -0.084 nan 4.420 nan 0.000 0.249 30 P C -0.971 176.350 177.300 0.036 0.000 1.140 30 P CA 0.625 63.736 63.100 0.018 0.000 0.803 30 P CB -0.162 31.555 31.700 0.028 0.000 0.745 31 R N 3.190 123.664 120.500 -0.044 0.000 2.784 31 R HA 0.157 4.496 4.340 -0.001 0.000 0.266 31 R C 0.549 176.790 176.300 -0.100 0.000 1.044 31 R CA 0.196 56.267 56.100 -0.049 0.000 1.151 31 R CB 0.234 30.278 30.300 -0.427 0.000 1.037 31 R HN 0.414 nan 8.270 nan 0.000 0.478 32 N N 1.264 120.023 118.700 0.099 0.000 2.675 32 N HA 0.071 4.810 4.740 -0.001 0.000 0.254 32 N C -0.066 175.403 175.510 -0.068 0.000 1.224 32 N CA -0.112 52.908 53.050 -0.051 0.000 0.777 32 N CB 0.435 38.997 38.487 0.125 0.000 1.256 32 N HN 0.488 nan 8.380 nan 0.000 0.531 33 Y N 1.244 121.686 120.300 0.237 0.000 2.315 33 Y HA -0.108 4.442 4.550 -0.001 0.000 0.288 33 Y C 2.006 177.990 175.900 0.140 0.000 1.154 33 Y CA 0.951 59.175 58.100 0.208 0.000 1.229 33 Y CB 0.310 38.856 38.460 0.143 0.000 0.980 33 Y HN 0.291 nan 8.280 nan 0.000 0.540 34 R N -0.133 120.457 120.500 0.150 0.000 2.173 34 R HA -0.006 4.334 4.340 -0.001 0.000 0.208 34 R C 2.067 178.383 176.300 0.027 0.000 1.035 34 R CA 0.747 56.902 56.100 0.092 0.000 1.004 34 R CB 0.011 30.360 30.300 0.081 0.000 0.917 34 R HN 0.206 nan 8.270 nan 0.000 0.462 35 K N -0.689 119.663 120.400 -0.079 0.000 2.168 35 K HA 0.051 4.371 4.320 -0.001 0.000 0.201 35 K C -0.449 175.968 176.600 -0.304 0.000 1.049 35 K CA 0.627 56.747 56.287 -0.277 0.000 0.974 35 K CB 0.355 32.493 32.500 -0.602 0.000 0.792 35 K HN 0.015 nan 8.250 nan 0.000 0.463 36 Y N 1.324 121.640 120.300 0.026 0.000 2.331 36 Y HA 0.121 4.671 4.550 -0.000 0.000 0.338 36 Y C 0.772 176.769 175.900 0.162 0.000 0.976 36 Y CA -0.999 57.106 58.100 0.010 0.000 1.137 36 Y CB 1.648 39.851 38.460 -0.428 0.000 1.172 36 Y HN -0.028 nan 8.280 nan 0.000 0.478 37 L N 3.376 124.835 121.223 0.394 0.000 2.013 37 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 37 L C 1.953 179.048 176.870 0.376 0.000 1.073 37 L CA 2.034 57.134 54.840 0.434 0.000 0.753 37 L CB -0.861 41.479 42.059 0.470 0.000 0.890 37 L HN 0.762 nan 8.230 nan 0.000 0.432 38 Y N -0.252 120.176 120.300 0.213 0.000 2.165 38 Y HA -0.284 4.266 4.550 -0.001 0.000 0.286 38 Y C 2.695 178.716 175.900 0.202 0.000 1.155 38 Y CA 2.188 60.315 58.100 0.045 0.000 1.164 38 Y CB -0.447 38.089 38.460 0.127 0.000 0.978 38 Y HN 0.427 nan 8.280 nan 0.000 0.513 39 H N -0.852 118.297 119.070 0.131 0.000 2.353 39 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 39 H C 2.333 177.818 175.328 0.262 0.000 1.090 39 H CA 1.139 57.273 56.048 0.143 0.000 1.327 39 H CB -0.968 28.908 29.762 0.190 0.000 1.383 39 H HN 0.404 nan 8.280 nan 0.000 0.508 40 A N 0.498 123.592 122.820 0.458 0.000 1.883 40 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 40 A C 2.240 179.873 177.584 0.080 0.000 1.186 40 A CA 1.869 54.218 52.037 0.519 0.000 0.624 40 A CB -1.160 18.244 19.000 0.674 0.000 0.822 40 A HN 0.502 nan 8.150 nan 0.000 0.444 41 Y N 0.849 120.789 120.300 -0.599 0.000 2.053 41 Y HA -0.241 4.309 4.550 -0.001 0.000 0.277 41 Y C 2.025 177.412 175.900 -0.855 0.000 1.159 41 Y CA 1.884 59.125 58.100 -1.433 0.000 1.125 41 Y CB -0.727 36.816 38.460 -1.527 0.000 0.969 41 Y HN 0.241 nan 8.280 nan 0.000 0.492 42 L N -0.148 120.587 121.223 -0.813 0.000 2.013 42 L HA -0.288 4.051 4.340 -0.001 0.000 0.212 42 L C 2.825 179.421 176.870 -0.455 0.000 1.073 42 L CA 1.436 55.876 54.840 -0.667 0.000 0.753 42 L CB -1.368 40.433 42.059 -0.432 0.000 0.890 42 L HN 0.324 nan 8.230 nan 0.000 0.432 43 A N -0.514 122.130 122.820 -0.293 0.000 1.892 43 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 43 A C 2.220 179.667 177.584 -0.228 0.000 1.188 43 A CA 2.101 53.958 52.037 -0.300 0.000 0.631 43 A CB -1.024 17.784 19.000 -0.321 0.000 0.822 43 A HN 0.502 nan 8.150 nan 0.000 0.447 44 Y N -0.240 119.748 120.300 -0.520 0.000 2.089 44 Y HA -0.243 4.306 4.550 -0.001 0.000 0.282 44 Y C 2.490 178.015 175.900 -0.625 0.000 1.139 44 Y CA 2.257 59.874 58.100 -0.806 0.000 1.123 44 Y CB -0.284 37.418 38.460 -1.264 0.000 0.980 44 Y HN 0.213 nan 8.280 nan 0.000 0.493 45 M N 0.374 119.655 119.600 -0.532 0.000 2.073 45 M HA -0.270 4.210 4.480 -0.001 0.000 0.258 45 M C 2.238 178.319 176.300 -0.365 0.000 1.070 45 M CA 1.906 56.894 55.300 -0.520 0.000 1.103 45 M CB -1.373 30.876 32.600 -0.585 0.000 1.321 45 M HN 0.385 nan 8.290 nan 0.000 0.405 46 E N 0.359 120.366 120.200 -0.321 0.000 2.070 46 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 46 E C 1.911 178.394 176.600 -0.194 0.000 1.004 46 E CA 1.832 58.107 56.400 -0.209 0.000 0.805 46 E CB -0.175 29.405 29.700 -0.200 0.000 0.744 46 E HN 0.449 nan 8.360 nan 0.000 0.451 47 A N 1.006 123.673 122.820 -0.255 0.000 2.024 47 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 47 A C 1.734 179.171 177.584 -0.245 0.000 1.164 47 A CA 1.371 53.279 52.037 -0.214 0.000 0.643 47 A CB -0.340 18.554 19.000 -0.177 0.000 0.806 47 A HN 0.247 nan 8.150 nan 0.000 0.451 48 N N -0.869 117.623 118.700 -0.347 0.000 2.235 48 N HA 0.196 4.936 4.740 -0.001 0.000 0.209 48 N C 0.784 176.366 175.510 0.120 0.000 1.122 48 N CA 0.746 53.658 53.050 -0.230 0.000 0.845 48 N CB 0.554 38.709 38.487 -0.553 0.000 1.004 48 N HN 0.572 nan 8.380 nan 0.000 0.499 49 G N 1.108 109.949 108.800 0.068 0.000 2.198 49 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 49 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 49 G C -0.838 174.114 174.900 0.087 0.000 1.042 49 G CA -0.042 45.097 45.100 0.066 0.000 0.791 49 G HN 0.293 nan 8.290 nan 0.000 0.502 50 Y N -0.903 119.309 120.300 -0.147 0.000 2.335 50 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 50 Y C 1.328 177.151 175.900 -0.129 0.000 0.977 50 Y CA -1.535 56.492 58.100 -0.120 0.000 1.114 50 Y CB 1.600 39.987 38.460 -0.123 0.000 1.182 50 Y HN 0.120 nan 8.280 nan 0.000 0.463 51 R N 0.097 120.600 120.500 0.004 0.000 2.206 51 R HA 0.088 4.428 4.340 -0.001 0.000 0.198 51 R C -0.383 175.909 176.300 -0.014 0.000 0.986 51 R CA 0.249 56.334 56.100 -0.026 0.000 1.029 51 R CB -0.264 30.012 30.300 -0.041 0.000 0.966 51 R HN 0.641 nan 8.270 nan 0.000 0.487 52 N N 1.750 120.460 118.700 0.016 0.000 2.462 52 N HA 0.318 5.058 4.740 -0.001 0.000 0.242 52 N C -0.567 174.978 175.510 0.058 0.000 1.010 52 N CA -0.707 52.364 53.050 0.034 0.000 0.939 52 N CB 1.890 40.401 38.487 0.040 0.000 1.127 52 N HN -0.033 nan 8.380 nan 0.000 0.509 53 V N 0.395 120.327 119.914 0.029 0.000 2.815 53 V HA 0.513 4.632 4.120 -0.001 0.000 0.314 53 V C 0.189 176.393 176.094 0.183 0.000 1.064 53 V CA -1.249 61.068 62.300 0.028 0.000 0.952 53 V CB 1.501 33.200 31.823 -0.208 0.000 1.020 53 V HN 0.513 nan 8.190 nan 0.000 0.439 54 L N 3.679 125.118 121.223 0.359 0.000 2.485 54 L HA 0.264 4.603 4.340 -0.001 0.000 0.275 54 L C 1.255 178.385 176.870 0.435 0.000 1.207 54 L CA 0.462 55.531 54.840 0.381 0.000 0.855 54 L CB 0.997 43.311 42.059 0.425 0.000 1.114 54 L HN 1.116 nan 8.230 nan 0.000 0.485 55 S N 2.264 118.139 115.700 0.291 0.000 2.608 55 S HA 0.069 4.538 4.470 -0.001 0.000 0.261 55 S C 0.854 175.574 174.600 0.201 0.000 1.314 55 S CA -0.633 57.708 58.200 0.234 0.000 0.992 55 S CB 0.986 64.255 63.200 0.114 0.000 0.935 55 S HN 0.569 nan 8.310 nan 0.000 0.564 56 L N 1.067 122.214 121.223 -0.126 0.000 1.989 56 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 56 L C 2.497 179.343 176.870 -0.040 0.000 1.071 56 L CA 2.154 56.746 54.840 -0.414 0.000 0.749 56 L CB -1.095 40.623 42.059 -0.568 0.000 0.890 56 L HN 0.940 nan 8.230 nan 0.000 0.431 57 K N -1.134 119.255 120.400 -0.018 0.000 2.032 57 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 57 K C 2.026 178.650 176.600 0.041 0.000 1.048 57 K CA 1.938 58.234 56.287 0.015 0.000 0.927 57 K CB -0.108 32.399 32.500 0.012 0.000 0.712 57 K HN 0.310 nan 8.250 nan 0.000 0.441 58 M N -0.020 119.625 119.600 0.076 0.000 2.132 58 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 58 M C 2.104 178.447 176.300 0.071 0.000 1.065 58 M CA 1.209 56.554 55.300 0.076 0.000 1.122 58 M CB -1.133 31.531 32.600 0.106 0.000 1.365 58 M HN 0.133 nan 8.290 nan 0.000 0.411 59 F N 1.153 121.110 119.950 0.010 0.000 2.095 59 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 59 F C 2.204 177.960 175.800 -0.074 0.000 1.104 59 F CA 1.865 59.832 58.000 -0.056 0.000 1.232 59 F CB -0.929 38.078 39.000 0.012 0.000 0.987 59 F HN 0.199 nan 8.300 nan 0.000 0.475 60 G N 0.826 109.589 108.800 -0.062 0.000 2.491 60 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 60 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 60 G C 1.792 176.550 174.900 -0.236 0.000 1.180 60 G CA 1.330 46.341 45.100 -0.149 0.000 0.774 60 G HN 0.454 nan 8.290 nan 0.000 0.562 61 L N 0.766 121.904 121.223 -0.143 0.000 2.046 61 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 61 L C 3.192 179.955 176.870 -0.179 0.000 1.077 61 L CA 1.142 55.909 54.840 -0.123 0.000 0.747 61 L CB -0.666 41.358 42.059 -0.058 0.000 0.896 61 L HN 0.328 nan 8.230 nan 0.000 0.432 62 G N -0.378 108.291 108.800 -0.218 0.000 2.402 62 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 62 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 62 G C 1.614 176.327 174.900 -0.311 0.000 1.162 62 G CA 0.381 45.352 45.100 -0.215 0.000 0.777 62 G HN 0.185 nan 8.290 nan 0.000 0.539 63 L N 1.073 121.959 121.223 -0.562 0.000 2.017 63 L HA -0.190 4.150 4.340 -0.001 0.000 0.234 63 L C 0.296 176.885 176.870 -0.468 0.000 1.097 63 L CA 2.582 57.038 54.840 -0.640 0.000 0.816 63 L CB -1.040 40.484 42.059 -0.891 0.000 0.914 63 L HN 0.203 nan 8.230 nan 0.000 0.444 64 P HA -0.177 nan 4.420 nan 0.000 0.216 64 P C 1.725 178.959 177.300 -0.109 0.000 1.154 64 P CA 1.924 64.851 63.100 -0.288 0.000 0.865 64 P CB -0.054 31.544 31.700 -0.170 0.000 0.789 65 V N -1.551 118.301 119.914 -0.103 0.000 2.270 65 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 65 V C 2.453 178.555 176.094 0.014 0.000 1.043 65 V CA 1.924 64.202 62.300 -0.036 0.000 1.014 65 V CB -1.428 30.370 31.823 -0.040 0.000 0.645 65 V HN 0.043 nan 8.190 nan 0.000 0.447 66 M N -0.492 119.127 119.600 0.031 0.000 2.149 66 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 66 M C 2.222 178.644 176.300 0.203 0.000 1.064 66 M CA 1.846 57.252 55.300 0.176 0.000 1.102 66 M CB -0.472 32.261 32.600 0.221 0.000 1.369 66 M HN 0.286 nan 8.290 nan 0.000 0.408 67 L N -0.273 121.011 121.223 0.103 0.000 2.017 67 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 67 L C 2.514 179.473 176.870 0.148 0.000 1.073 67 L CA 1.326 56.245 54.840 0.131 0.000 0.745 67 L CB -0.535 41.553 42.059 0.049 0.000 0.894 67 L HN 0.216 nan 8.230 nan 0.000 0.432 68 K N 0.381 120.835 120.400 0.090 0.000 2.103 68 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 68 K C 1.899 178.546 176.600 0.078 0.000 1.048 68 K CA 1.347 57.679 56.287 0.074 0.000 0.930 68 K CB 0.014 32.541 32.500 0.045 0.000 0.716 68 K HN 0.293 nan 8.250 nan 0.000 0.444 69 E N -1.086 119.162 120.200 0.080 0.000 2.153 69 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 69 E C 1.258 177.865 176.600 0.011 0.000 0.988 69 E CA 1.135 57.559 56.400 0.040 0.000 0.811 69 E CB -0.058 29.693 29.700 0.085 0.000 0.746 69 E HN 0.496 nan 8.360 nan 0.000 0.466 70 Y N -0.274 120.066 120.300 0.066 0.000 2.490 70 Y HA 0.132 4.681 4.550 -0.001 0.000 0.281 70 Y C 1.424 177.325 175.900 0.001 0.000 1.174 70 Y CA 0.192 58.293 58.100 0.002 0.000 1.295 70 Y CB 0.970 39.371 38.460 -0.097 0.000 1.062 70 Y HN 0.090 nan 8.280 nan 0.000 0.522 71 G N 0.982 109.870 108.800 0.145 0.000 2.160 71 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 71 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 71 G C -0.339 174.605 174.900 0.074 0.000 1.022 71 G CA 0.001 45.154 45.100 0.089 0.000 0.741 71 G HN 0.256 nan 8.290 nan 0.000 0.508 72 L N -0.381 120.893 121.223 0.086 0.000 2.330 72 L HA 0.549 4.889 4.340 -0.001 0.000 0.271 72 L C -0.231 176.681 176.870 0.070 0.000 1.013 72 L CA -1.223 53.653 54.840 0.060 0.000 0.816 72 L CB 1.566 43.653 42.059 0.046 0.000 1.287 72 L HN -0.006 nan 8.230 nan 0.000 0.435 73 N N 1.453 120.188 118.700 0.058 0.000 2.546 73 N HA 0.163 4.903 4.740 -0.001 0.000 0.238 73 N C -0.941 174.622 175.510 0.088 0.000 0.984 73 N CA -0.400 52.690 53.050 0.067 0.000 0.935 73 N CB 1.300 39.805 38.487 0.031 0.000 1.122 73 N HN 0.426 nan 8.380 nan 0.000 0.510 74 Y N 1.709 122.002 120.300 -0.012 0.000 2.511 74 Y HA 0.076 4.626 4.550 -0.001 0.000 0.332 74 Y C -0.129 175.759 175.900 -0.019 0.000 1.177 74 Y CA 0.392 58.481 58.100 -0.018 0.000 1.422 74 Y CB 0.594 39.041 38.460 -0.022 0.000 1.271 74 Y HN 0.396 nan 8.280 nan 0.000 0.550 75 E N 4.683 124.457 120.200 -0.710 0.000 2.274 75 E HA 0.290 4.640 4.350 -0.001 0.000 0.269 75 E C -1.446 174.720 176.600 -0.724 0.000 0.891 75 E CA -0.817 55.241 56.400 -0.570 0.000 0.784 75 E CB 1.053 30.593 29.700 -0.268 0.000 1.225 75 E HN 0.615 nan 8.360 nan 0.000 0.412 76 K N 1.891 121.932 120.400 -0.599 0.000 2.313 76 K HA 0.831 5.150 4.320 -0.001 0.000 0.235 76 K C -0.634 175.800 176.600 -0.277 0.000 1.035 76 K CA -1.059 54.982 56.287 -0.409 0.000 0.868 76 K CB 1.717 34.048 32.500 -0.283 0.000 1.232 76 K HN 0.157 nan 8.250 nan 0.000 0.459 77 R N 0.848 121.188 120.500 -0.267 0.000 2.633 77 R HA 0.190 4.529 4.340 -0.001 0.000 0.255 77 R C -1.683 174.469 176.300 -0.246 0.000 1.106 77 R CA -0.561 55.394 56.100 -0.241 0.000 0.959 77 R CB 0.768 31.002 30.300 -0.109 0.000 1.259 77 R HN 0.886 nan 8.270 nan 0.000 0.453 78 H N 2.072 121.169 119.070 0.045 0.000 2.722 78 H HA 0.349 4.905 4.556 -0.001 0.000 0.328 78 H C 0.472 175.838 175.328 0.064 0.000 1.067 78 H CA 0.318 56.401 56.048 0.059 0.000 1.447 78 H CB 1.160 30.947 29.762 0.042 0.000 1.469 78 H HN 0.647 nan 8.280 nan 0.000 0.544 79 T N -2.010 112.647 114.554 0.173 0.000 2.841 79 T HA 0.140 4.490 4.350 -0.001 0.000 0.296 79 T C 1.190 175.948 174.700 0.097 0.000 1.166 79 T CA -0.727 61.453 62.100 0.134 0.000 1.007 79 T CB 1.755 70.725 68.868 0.169 0.000 1.253 79 T HN 0.361 nan 8.240 nan 0.000 0.511 80 K N -1.227 119.215 120.400 0.071 0.000 2.218 80 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 80 K C 2.277 178.883 176.600 0.009 0.000 1.046 80 K CA 1.879 58.189 56.287 0.039 0.000 0.933 80 K CB -2.047 30.474 32.500 0.035 0.000 0.728 80 K HN 1.125 nan 8.250 nan 0.000 0.454 81 Q N 0.311 120.106 119.800 -0.009 0.000 2.247 81 Q HA 0.552 4.892 4.340 -0.001 0.000 0.204 81 Q C 1.193 177.082 176.000 -0.185 0.000 0.872 81 Q CA 0.655 56.368 55.803 -0.150 0.000 0.951 81 Q CB -0.134 28.412 28.738 -0.320 0.000 1.099 81 Q HN 1.232 nan 8.270 nan 0.000 0.501 82 G N -0.374 108.420 108.800 -0.011 0.000 2.384 82 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.204 82 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.204 82 G C -0.678 174.319 174.900 0.162 0.000 1.237 82 G CA -0.429 44.706 45.100 0.059 0.000 1.060 82 G HN 0.590 nan 8.290 nan 0.000 0.514 83 I N 1.777 122.462 120.570 0.191 0.000 2.342 83 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 83 I C 0.588 176.875 176.117 0.284 0.000 1.010 83 I CA -0.098 61.297 61.300 0.159 0.000 1.308 83 I CB 1.457 39.525 38.000 0.114 0.000 1.400 83 I HN 0.563 nan 8.210 nan 0.000 0.488 84 Q N 5.250 125.158 119.800 0.180 0.000 2.312 84 Q HA 0.408 4.748 4.340 -0.001 0.000 0.263 84 Q C -0.393 175.563 176.000 -0.073 0.000 0.995 84 Q CA -0.657 55.180 55.803 0.058 0.000 0.853 84 Q CB 2.115 30.790 28.738 -0.106 0.000 1.300 84 Q HN 0.787 nan 8.270 nan 0.000 0.448 85 T N -0.316 114.187 114.554 -0.085 0.000 2.893 85 T HA 0.343 4.692 4.350 -0.001 0.000 0.279 85 T C 0.446 175.061 174.700 -0.142 0.000 0.991 85 T CA -0.684 61.348 62.100 -0.113 0.000 0.950 85 T CB 0.624 69.528 68.868 0.061 0.000 1.223 85 T HN 0.741 nan 8.240 nan 0.000 0.585 86 N N 0.662 119.278 118.700 -0.140 0.000 2.458 86 N HA 0.230 4.970 4.740 -0.001 0.000 0.274 86 N C -0.784 174.696 175.510 -0.049 0.000 1.242 86 N CA -0.458 52.528 53.050 -0.107 0.000 0.904 86 N CB -0.452 37.961 38.487 -0.122 0.000 1.206 86 N HN 0.591 nan 8.380 nan 0.000 0.510 87 L N -0.006 121.208 121.223 -0.015 0.000 2.341 87 L HA 0.687 5.027 4.340 -0.001 0.000 0.267 87 L C 0.064 176.943 176.870 0.015 0.000 1.009 87 L CA -0.701 54.149 54.840 0.018 0.000 0.819 87 L CB 2.238 44.344 42.059 0.077 0.000 1.323 87 L HN 0.149 nan 8.230 nan 0.000 0.425 88 T N -1.164 113.398 114.554 0.013 0.000 2.883 88 T HA 0.632 4.981 4.350 -0.001 0.000 0.301 88 T C -0.684 174.042 174.700 0.043 0.000 1.158 88 T CA -0.937 61.182 62.100 0.033 0.000 1.007 88 T CB 1.107 69.988 68.868 0.023 0.000 1.186 88 T HN 0.403 nan 8.240 nan 0.000 0.499 89 L N 2.135 123.409 121.223 0.085 0.000 2.367 89 L HA 0.409 4.748 4.340 -0.001 0.000 0.275 89 L C 0.975 177.928 176.870 0.137 0.000 1.129 89 L CA -0.905 53.992 54.840 0.095 0.000 0.839 89 L CB 0.138 42.215 42.059 0.029 0.000 1.133 89 L HN 0.627 nan 8.230 nan 0.000 0.453 90 K N 1.917 122.371 120.400 0.090 0.000 2.156 90 K HA -0.002 4.318 4.320 -0.001 0.000 0.242 90 K C 1.134 177.848 176.600 0.189 0.000 1.033 90 K CA -0.499 55.828 56.287 0.067 0.000 0.878 90 K CB 0.629 33.101 32.500 -0.047 0.000 1.057 90 K HN 0.593 nan 8.250 nan 0.000 0.505 91 E N 1.932 122.216 120.200 0.140 0.000 2.051 91 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 91 E C 1.298 178.041 176.600 0.238 0.000 0.991 91 E CA 1.457 57.976 56.400 0.198 0.000 0.799 91 E CB -0.525 29.192 29.700 0.029 0.000 0.748 91 E HN 0.657 nan 8.360 nan 0.000 0.449 92 E N 1.762 122.023 120.200 0.100 0.000 2.273 92 E HA -0.141 4.208 4.350 -0.001 0.000 0.198 92 E C 1.962 178.682 176.600 0.199 0.000 1.002 92 E CA 1.102 57.563 56.400 0.103 0.000 0.828 92 E CB -0.592 29.103 29.700 -0.009 0.000 0.747 92 E HN 0.169 nan 8.360 nan 0.000 0.491 93 S N 1.037 116.854 115.700 0.195 0.000 2.359 93 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 93 S C 1.770 175.994 174.600 -0.625 0.000 1.035 93 S CA 1.490 59.602 58.200 -0.147 0.000 1.018 93 S CB -0.610 62.377 63.200 -0.356 0.000 0.876 93 S HN 0.344 nan 8.310 nan 0.000 0.448 94 Y N 1.578 121.725 120.300 -0.256 0.000 2.114 94 Y HA -0.150 4.400 4.550 -0.001 0.000 0.282 94 Y C 2.777 178.580 175.900 -0.161 0.000 1.165 94 Y CA 1.186 59.156 58.100 -0.217 0.000 1.148 94 Y CB -0.997 37.390 38.460 -0.120 0.000 0.972 94 Y HN 0.369 nan 8.280 nan 0.000 0.504 95 G N -1.252 107.574 108.800 0.043 0.000 2.492 95 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.214 95 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.214 95 G C 1.152 176.072 174.900 0.033 0.000 1.147 95 G CA 0.747 45.869 45.100 0.037 0.000 0.809 95 G HN 0.238 nan 8.290 nan 0.000 0.533 96 D N 0.038 120.480 120.400 0.071 0.000 2.075 96 D HA -0.039 4.600 4.640 -0.001 0.000 0.196 96 D C 2.173 178.586 176.300 0.189 0.000 0.985 96 D CA 1.378 55.504 54.000 0.211 0.000 0.834 96 D CB -0.114 41.028 40.800 0.571 0.000 0.987 96 D HN 0.678 nan 8.370 nan 0.000 0.452 97 W N -0.815 120.476 121.300 -0.015 0.000 2.926 97 W HA 0.294 4.953 4.660 -0.001 0.000 0.221 97 W C -0.015 176.431 176.519 -0.122 0.000 1.030 97 W CA -0.506 56.778 57.345 -0.102 0.000 1.330 97 W CB -0.447 28.911 29.460 -0.169 0.000 0.787 97 W HN -0.198 nan 8.180 nan 0.000 0.736 98 L N 6.571 127.319 121.223 -0.792 0.000 2.628 98 L HA 0.166 4.505 4.340 -0.001 0.000 0.274 98 L C -1.614 175.093 176.870 -0.271 0.000 1.209 98 L CA -1.454 52.997 54.840 -0.649 0.000 0.930 98 L CB -0.401 41.096 42.059 -0.937 0.000 1.183 98 L HN -0.253 nan 8.230 nan 0.000 0.492 99 P HA 0.034 nan 4.420 nan 0.000 0.266 99 P C -0.666 176.624 177.300 -0.018 0.000 1.195 99 P CA 0.021 63.065 63.100 -0.093 0.000 0.768 99 P CB 0.516 32.140 31.700 -0.127 0.000 0.838 100 K N 0.000 120.399 120.400 -0.002 0.000 2.780 100 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 100 K CA 0.000 56.300 56.287 0.022 0.000 0.838 100 K CB 0.000 32.509 32.500 0.014 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543