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 2edt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAK FTEGLRNEEA VEGATAMLWC ELSKVAPVEW RKGPENLRDG DATA SEQUENCE DRYILRQEGT RCELQICGLA MADAGEYLCV CGQERTSATL TIRALPSGPS DATA SEQUENCE SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 1.174 116.871 115.700 -0.005 0.000 2.475 2 S HA 0.255 4.722 4.470 -0.004 0.000 0.298 2 S C 0.416 175.014 174.600 -0.004 0.000 1.119 2 S CA -0.253 57.945 58.200 -0.004 0.000 1.085 2 S CB 0.902 64.101 63.200 -0.002 0.000 1.028 2 S HN -0.353 7.955 8.310 -0.004 0.000 0.489 3 S N 2.518 118.216 115.700 -0.004 0.000 3.749 3 S HA -0.127 4.341 4.470 -0.003 0.000 0.348 3 S C -0.650 173.947 174.600 -0.005 0.000 1.045 3 S CA 0.500 58.697 58.200 -0.003 0.000 1.051 3 S CB -0.402 62.797 63.200 -0.002 0.000 0.898 3 S HN 0.607 8.915 8.310 -0.004 0.000 0.472 4 G N 0.036 108.833 108.800 -0.006 0.000 3.382 4 G HA2 0.134 4.090 3.960 -0.007 0.000 0.183 4 G HA3 0.134 4.089 3.960 -0.010 0.000 0.183 4 G C -1.787 173.108 174.900 -0.009 0.000 1.246 4 G CA 0.093 45.188 45.100 -0.008 0.000 0.828 4 G HN 0.072 8.358 8.290 -0.006 0.000 0.728 5 S N 1.325 117.019 115.700 -0.011 0.000 2.733 5 S HA 0.251 4.715 4.470 -0.009 0.000 0.294 5 S C -0.666 173.926 174.600 -0.013 0.000 1.149 5 S CA -0.334 57.859 58.200 -0.012 0.000 1.034 5 S CB 1.633 64.825 63.200 -0.013 0.000 1.015 5 S HN 0.113 8.415 8.310 -0.013 0.000 0.486 6 S N 5.530 121.223 115.700 -0.011 0.000 2.558 6 S HA -0.191 4.272 4.470 -0.012 0.000 0.293 6 S C 0.710 175.302 174.600 -0.014 0.000 1.292 6 S CA 1.445 59.639 58.200 -0.011 0.000 1.063 6 S CB 0.341 63.536 63.200 -0.009 0.000 0.831 6 S HN 0.351 8.655 8.310 -0.009 0.000 0.499 7 G N 3.133 111.923 108.800 -0.016 0.000 2.592 7 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.685 7 G HA3 -0.157 3.792 3.960 -0.018 0.000 0.685 7 G C -3.196 171.688 174.900 -0.026 0.000 1.278 7 G CA -0.920 44.169 45.100 -0.018 0.000 0.822 7 G HN -0.085 8.196 8.290 -0.015 0.000 0.652 8 P HA 0.139 4.533 4.420 -0.043 0.000 0.275 8 P C -1.725 175.539 177.300 -0.061 0.000 1.270 8 P CA -0.547 62.529 63.100 -0.041 0.000 0.791 8 P CB 0.824 32.505 31.700 -0.032 0.000 1.089 9 A N -1.066 121.697 122.820 -0.095 0.000 2.306 9 A HA 0.192 4.443 4.320 -0.115 0.000 0.330 9 A C -1.641 175.839 177.584 -0.174 0.000 1.146 9 A CA -0.803 51.145 52.037 -0.148 0.000 0.827 9 A CB 1.604 20.477 19.000 -0.212 0.000 1.178 9 A HN 0.231 8.324 8.150 -0.095 0.000 0.490 10 K N -0.492 119.805 120.400 -0.171 0.000 2.397 10 K HA 0.295 4.572 4.320 -0.071 0.000 0.253 10 K C -1.290 175.228 176.600 -0.137 0.000 0.932 10 K CA -1.800 54.423 56.287 -0.106 0.000 0.795 10 K CB 3.282 35.771 32.500 -0.018 0.000 1.159 10 K HN 0.090 8.248 8.250 -0.154 0.000 0.424 11 F N 3.503 123.435 119.950 -0.029 0.000 2.533 11 F HA 0.004 4.690 4.527 -0.021 -0.172 0.378 11 F C 1.663 177.456 175.800 -0.012 0.000 1.070 11 F CA 0.983 58.965 58.000 -0.029 0.000 1.172 11 F CB -0.646 38.319 39.000 -0.058 0.000 1.085 11 F HN 0.507 8.954 8.300 0.245 0.000 0.552 12 T N 4.308 118.946 114.554 0.140 0.000 2.894 12 T HA -0.115 4.286 4.350 0.085 0.000 0.258 12 T C 0.820 175.588 174.700 0.113 0.000 1.043 12 T CA 1.881 64.044 62.100 0.105 0.000 1.141 12 T CB 0.564 69.484 68.868 0.086 0.000 0.873 12 T HN 0.179 8.486 8.240 0.112 0.000 0.449 13 E N -0.251 120.031 120.200 0.137 0.000 2.228 13 E HA 0.127 4.518 4.350 0.068 0.000 0.197 13 E C 0.539 177.132 176.600 -0.010 0.000 0.909 13 E CA -0.132 56.314 56.400 0.077 0.000 0.911 13 E CB 1.966 31.741 29.700 0.124 0.000 0.887 13 E HN -0.334 8.132 8.360 0.177 0.000 0.481 14 G N -0.785 108.026 108.800 0.019 0.000 2.795 14 G HA2 -0.327 3.572 3.960 -0.102 0.000 0.664 14 G HA3 -0.327 3.540 3.960 -0.155 0.000 0.664 14 G C -0.749 173.992 174.900 -0.264 0.000 1.381 14 G CA -0.708 44.320 45.100 -0.119 0.000 0.853 14 G HN -0.482 7.892 8.290 0.141 0.000 0.545 15 L N -0.783 120.261 121.223 -0.298 0.000 2.475 15 L HA 0.017 4.158 4.340 -0.332 0.000 0.250 15 L C -0.345 176.373 176.870 -0.253 0.000 1.224 15 L CA 0.120 54.794 54.840 -0.277 0.000 0.821 15 L CB 0.914 42.856 42.059 -0.194 0.000 1.141 15 L HN -0.129 7.886 8.230 -0.358 0.000 0.494 16 R N -1.227 119.138 120.500 -0.225 0.000 2.522 16 R HA 0.209 4.470 4.340 -0.132 0.000 0.273 16 R C -1.625 174.612 176.300 -0.105 0.000 1.133 16 R CA -1.169 54.833 56.100 -0.164 0.000 0.969 16 R CB 1.706 31.892 30.300 -0.190 0.000 1.235 16 R HN 0.057 8.196 8.270 -0.217 0.000 0.433 17 N N 2.665 121.326 118.700 -0.065 0.000 2.329 17 N HA -0.262 4.616 4.740 -0.028 -0.155 0.237 17 N C -0.875 174.615 175.510 -0.034 0.000 1.258 17 N CA 0.426 53.454 53.050 -0.036 0.000 0.866 17 N CB 0.456 38.932 38.487 -0.019 0.000 1.102 17 N HN -0.076 8.266 8.380 -0.063 0.000 0.440 18 E N -1.174 119.010 120.200 -0.027 0.000 2.442 18 E HA 0.245 4.589 4.350 -0.011 0.000 0.278 18 E C -2.350 174.241 176.600 -0.015 0.000 1.082 18 E CA -0.950 55.437 56.400 -0.021 0.000 0.861 18 E CB 3.046 32.728 29.700 -0.030 0.000 1.462 18 E HN 0.363 8.710 8.360 -0.022 0.000 0.458 19 E N -2.108 118.086 120.200 -0.010 0.000 2.445 19 E HA 0.856 5.371 4.350 -0.003 -0.167 0.273 19 E C -1.711 174.884 176.600 -0.007 0.000 0.961 19 E CA -1.642 54.756 56.400 -0.004 0.000 0.807 19 E CB 3.803 33.505 29.700 0.004 0.000 1.362 19 E HN 0.171 8.528 8.360 -0.006 0.000 0.453 20 A N -2.464 120.354 122.820 -0.003 0.000 2.467 20 A HA 0.279 4.597 4.320 -0.004 0.000 0.301 20 A C -2.722 174.862 177.584 0.001 0.000 1.126 20 A CA -0.067 51.968 52.037 -0.004 0.000 0.632 20 A CB 2.324 21.316 19.000 -0.014 0.000 1.331 20 A HN 0.610 8.679 8.150 0.003 0.083 0.482 21 V N -1.985 117.929 119.914 -0.001 0.000 2.769 21 V HA 0.147 4.464 4.120 0.004 -0.194 0.312 21 V C -0.311 175.784 176.094 0.002 0.000 1.058 21 V CA -2.288 60.013 62.300 0.002 0.000 0.952 21 V CB 2.654 34.476 31.823 -0.000 0.000 1.019 21 V HN 0.049 8.237 8.190 -0.004 0.000 0.445 22 E N 4.171 124.373 120.200 0.004 0.000 2.415 22 E HA -0.421 3.934 4.350 0.008 0.000 0.263 22 E C 0.286 176.884 176.600 -0.002 0.000 0.995 22 E CA 1.894 58.297 56.400 0.004 0.000 0.915 22 E CB 0.034 29.737 29.700 0.005 0.000 0.951 22 E HN 0.231 8.502 8.360 0.005 0.092 0.449 23 G N 3.311 112.108 108.800 -0.005 0.000 2.268 23 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.240 23 G HA3 -0.386 3.568 3.960 -0.010 0.000 0.240 23 G C -0.649 174.242 174.900 -0.016 0.000 1.010 23 G CA -0.011 45.082 45.100 -0.012 0.000 0.618 23 G HN 0.456 8.603 8.290 -0.002 0.141 0.516 24 A N 0.437 123.249 122.820 -0.013 0.000 2.267 24 A HA 0.082 4.391 4.320 -0.018 0.000 0.271 24 A C -1.656 175.914 177.584 -0.023 0.000 1.131 24 A CA -0.459 51.568 52.037 -0.017 0.000 0.818 24 A CB 0.785 19.778 19.000 -0.012 0.000 1.118 24 A HN -0.374 7.672 8.150 -0.009 0.099 0.501 25 T N 0.900 115.438 114.554 -0.027 0.000 2.874 25 T HA 0.398 4.964 4.350 -0.039 -0.240 0.321 25 T C -0.255 174.421 174.700 -0.040 0.000 1.075 25 T CA -0.820 61.258 62.100 -0.036 0.000 0.966 25 T CB 0.357 69.202 68.868 -0.039 0.000 1.001 25 T HN -0.118 8.108 8.240 -0.023 0.000 0.476 26 A N 8.012 130.801 122.820 -0.051 0.000 2.504 26 A HA -0.227 4.061 4.320 -0.054 0.000 0.242 26 A C -2.146 175.394 177.584 -0.073 0.000 1.100 26 A CA 0.825 52.819 52.037 -0.073 0.000 0.786 26 A CB 0.674 19.596 19.000 -0.128 0.000 1.050 26 A HN 0.554 8.677 8.150 -0.046 0.000 0.512 27 M N 0.364 119.928 119.600 -0.060 0.000 2.122 27 M HA 0.468 5.072 4.480 -0.041 -0.149 0.269 27 M C -1.740 174.569 176.300 0.015 0.000 0.954 27 M CA -0.364 54.928 55.300 -0.013 0.000 0.998 27 M CB 2.120 34.746 32.600 0.044 0.000 1.755 27 M HN -0.239 8.273 8.290 -0.065 -0.261 0.459 28 L N 7.410 128.622 121.223 -0.018 0.000 2.376 28 L HA 0.483 4.839 4.340 0.027 0.000 0.275 28 L C -1.712 175.311 176.870 0.254 0.000 0.987 28 L CA -0.744 54.123 54.840 0.044 0.000 0.828 28 L CB 2.616 44.670 42.059 -0.008 0.000 1.249 28 L HN 0.310 8.482 8.230 -0.097 0.000 0.409 29 W N 1.094 122.521 121.300 0.211 0.000 2.882 29 W HA 1.153 6.316 4.660 0.452 -0.231 0.345 29 W C -2.011 174.676 176.519 0.279 0.000 1.125 29 W CA -2.713 54.807 57.345 0.292 0.000 1.167 29 W CB 3.789 33.341 29.460 0.153 0.000 1.431 29 W HN 0.139 8.270 8.180 -0.081 0.000 0.543 30 C N -3.026 116.582 119.300 0.513 0.000 2.931 30 C HA 0.443 4.823 4.460 -0.134 0.000 0.370 30 C C -1.227 174.018 174.990 0.425 0.000 1.071 30 C CA -1.791 57.372 59.018 0.242 0.000 1.266 30 C CB 2.835 30.667 27.740 0.154 0.000 1.691 30 C HN 0.106 8.764 8.230 0.712 0.000 0.511 31 E N 3.050 123.498 120.200 0.413 0.000 2.283 31 E HA 0.916 5.634 4.350 0.273 -0.205 0.267 31 E C -0.413 176.259 176.600 0.120 0.000 1.045 31 E CA -1.038 55.543 56.400 0.301 0.000 0.884 31 E CB 2.372 32.278 29.700 0.343 0.000 1.106 31 E HN 0.350 8.913 8.360 0.339 0.000 0.408 32 L N -1.056 120.171 121.223 0.006 0.000 2.341 32 L HA 0.417 4.778 4.340 -0.174 -0.125 0.254 32 L C -0.487 176.342 176.870 -0.069 0.000 1.040 32 L CA -1.685 53.071 54.840 -0.139 0.000 0.837 32 L CB 2.912 44.794 42.059 -0.295 0.000 1.425 32 L HN 0.425 8.592 8.230 0.040 0.087 0.414 33 S N -0.615 115.030 115.700 -0.091 0.000 2.555 33 S HA -0.173 4.285 4.470 -0.020 0.000 0.230 33 S C -0.555 174.017 174.600 -0.047 0.000 0.978 33 S CA 1.502 59.673 58.200 -0.048 0.000 0.934 33 S CB -0.179 62.994 63.200 -0.044 0.000 0.766 33 S HN 0.491 8.609 8.310 -0.146 0.104 0.533 34 K N -4.610 115.750 120.400 -0.067 0.000 2.660 34 K HA 0.066 4.366 4.320 -0.033 0.000 0.285 34 K C -2.480 174.084 176.600 -0.060 0.000 0.997 34 K CA -1.161 55.095 56.287 -0.051 0.000 0.861 34 K CB 1.304 33.775 32.500 -0.048 0.000 1.469 34 K HN -1.042 7.069 8.250 -0.099 0.080 0.395 35 V N 0.842 120.734 119.914 -0.036 0.000 2.425 35 V HA -0.224 4.012 4.120 -0.026 -0.132 0.276 35 V C -0.688 175.382 176.094 -0.039 0.000 1.017 35 V CA 0.804 63.087 62.300 -0.028 0.000 1.062 35 V CB -0.546 31.271 31.823 -0.010 0.000 0.997 35 V HN 0.182 8.356 8.190 -0.026 0.000 0.476 36 A N 7.309 130.097 122.820 -0.053 0.000 2.572 36 A HA 0.453 4.750 4.320 -0.039 0.000 0.295 36 A C -3.119 174.438 177.584 -0.045 0.000 1.072 36 A CA -2.805 49.197 52.037 -0.058 0.000 0.691 36 A CB 2.172 21.115 19.000 -0.095 0.000 1.291 36 A HN -0.221 7.895 8.150 -0.057 0.000 0.404 37 P HA 0.029 4.462 4.420 0.021 0.000 0.269 37 P C -0.707 176.577 177.300 -0.027 0.000 1.252 37 P CA -0.362 62.735 63.100 -0.004 0.000 0.780 37 P CB -0.576 31.127 31.700 0.005 0.000 0.829 38 V N 1.279 121.177 119.914 -0.026 0.000 3.262 38 V HA 0.534 4.716 4.120 -0.103 -0.124 0.313 38 V C -0.371 175.677 176.094 -0.077 0.000 1.070 38 V CA -3.138 59.101 62.300 -0.101 0.000 1.049 38 V CB 1.736 33.429 31.823 -0.217 0.000 1.157 38 V HN -0.238 7.963 8.190 0.018 0.000 0.454 39 E N 0.953 121.057 120.200 -0.159 0.000 2.283 39 E HA 0.319 4.702 4.350 0.055 0.000 0.258 39 E C -1.244 175.284 176.600 -0.118 0.000 0.893 39 E CA -1.087 55.277 56.400 -0.060 0.000 0.798 39 E CB 2.417 32.106 29.700 -0.017 0.000 1.242 39 E HN 0.215 8.447 8.360 -0.214 0.000 0.414 40 W N 4.074 125.381 121.300 0.012 0.000 2.287 40 W HA 0.238 5.062 4.660 0.039 -0.141 0.313 40 W C 0.237 176.729 176.519 -0.045 0.000 1.267 40 W CA 0.344 57.693 57.345 0.008 0.000 1.201 40 W CB 0.897 30.365 29.460 0.013 0.000 1.196 40 W HN 0.507 8.926 8.180 0.399 0.000 0.536 41 R N 0.921 121.515 120.500 0.157 0.000 2.799 41 R HA 0.495 4.917 4.340 -0.006 -0.086 0.270 41 R C -2.325 173.955 176.300 -0.033 0.000 1.010 41 R CA -1.050 55.066 56.100 0.026 0.000 0.916 41 R CB 5.287 35.580 30.300 -0.011 0.000 1.228 41 R HN 0.933 9.312 8.270 0.180 0.000 0.469 42 K N 2.000 122.319 120.400 -0.136 0.000 2.687 42 K HA 0.473 4.736 4.320 -0.320 -0.134 0.197 42 K C 0.099 176.590 176.600 -0.181 0.000 1.049 42 K CA -1.150 54.967 56.287 -0.283 0.000 1.030 42 K CB 1.089 33.295 32.500 -0.490 0.000 1.261 42 K HN -0.136 8.048 8.250 -0.109 0.000 0.565 43 G N 7.811 116.535 108.800 -0.127 0.000 2.665 43 G HA2 -0.420 3.499 3.960 -0.069 0.000 0.326 43 G HA3 -0.420 3.487 3.960 -0.089 0.000 0.326 43 G C -2.053 172.807 174.900 -0.066 0.000 1.231 43 G CA 1.466 46.514 45.100 -0.086 0.000 0.992 43 G HN 0.369 8.590 8.290 -0.116 0.000 0.549 44 P HA -0.001 4.399 4.420 -0.034 0.000 0.223 44 P C -0.136 177.140 177.300 -0.039 0.000 1.151 44 P CA 0.968 64.043 63.100 -0.041 0.000 0.787 44 P CB 0.220 31.900 31.700 -0.033 0.000 0.788 45 E N -0.037 120.130 120.200 -0.055 0.000 2.359 45 E HA 0.136 4.471 4.350 -0.025 0.000 0.255 45 E C -1.418 175.149 176.600 -0.054 0.000 1.191 45 E CA -0.426 55.946 56.400 -0.046 0.000 0.952 45 E CB 1.919 31.588 29.700 -0.051 0.000 1.152 45 E HN 0.051 8.249 8.360 -0.075 0.117 0.496 46 N N -1.729 116.940 118.700 -0.050 0.000 2.500 46 N HA 0.116 4.821 4.740 -0.059 0.000 0.291 46 N C -1.456 173.981 175.510 -0.122 0.000 1.092 46 N CA -0.311 52.703 53.050 -0.060 0.000 0.890 46 N CB 1.404 39.873 38.487 -0.029 0.000 1.466 46 N HN 0.109 8.469 8.380 -0.033 0.000 0.507 47 L N 1.980 123.094 121.223 -0.182 0.000 2.358 47 L HA 0.338 4.274 4.340 -0.674 0.000 0.268 47 L C -1.521 175.234 176.870 -0.192 0.000 1.032 47 L CA -0.832 53.748 54.840 -0.432 0.000 0.805 47 L CB 1.439 43.175 42.059 -0.538 0.000 1.253 47 L HN -0.257 7.913 8.230 -0.100 0.000 0.452 48 R N -2.924 117.444 120.500 -0.220 0.000 2.765 48 R HA 0.108 4.499 4.340 0.085 0.000 0.277 48 R C -1.859 174.473 176.300 0.054 0.000 1.028 48 R CA -1.747 54.354 56.100 0.002 0.000 0.860 48 R CB 2.254 32.572 30.300 0.029 0.000 1.270 48 R HN -0.267 7.717 8.270 -0.476 0.000 0.484 49 D N 0.848 121.304 120.400 0.093 0.000 2.389 49 D HA -0.209 4.484 4.640 0.089 0.000 0.278 49 D C -1.000 175.362 176.300 0.102 0.000 1.398 49 D CA 0.519 54.576 54.000 0.094 0.000 1.090 49 D CB -1.991 38.862 40.800 0.088 0.000 1.108 49 D HN -0.014 8.422 8.370 0.109 0.000 0.532 50 G N 1.858 110.744 108.800 0.143 0.000 3.243 50 G HA2 0.062 4.078 3.960 0.093 0.000 0.248 50 G HA3 0.062 4.127 3.960 0.175 0.000 0.248 50 G C -1.255 173.699 174.900 0.090 0.000 1.267 50 G CA -0.842 44.336 45.100 0.130 0.000 0.906 50 G HN -0.478 7.924 8.290 0.186 0.000 0.592 51 D N -0.297 120.137 120.400 0.056 0.000 2.087 51 D HA -0.067 4.578 4.640 0.008 0.000 0.201 51 D C 1.422 177.695 176.300 -0.045 0.000 0.980 51 D CA 2.447 56.450 54.000 0.005 0.000 0.849 51 D CB 0.071 40.867 40.800 -0.006 0.000 1.001 51 D HN 0.081 8.491 8.370 0.067 0.000 0.452 52 R N -2.513 117.915 120.500 -0.121 0.000 2.159 52 R HA -0.237 3.980 4.340 -0.204 0.000 0.237 52 R C -0.198 175.877 176.300 -0.376 0.000 1.131 52 R CA 1.482 57.408 56.100 -0.290 0.000 0.982 52 R CB -0.284 29.745 30.300 -0.452 0.000 0.868 52 R HN -0.162 8.054 8.270 -0.089 0.000 0.453 53 Y N -2.405 117.884 120.300 -0.019 0.000 2.504 53 Y HA 0.515 5.164 4.550 -0.057 -0.133 0.339 53 Y C -0.705 175.158 175.900 -0.061 0.000 0.974 53 Y CA -1.949 56.125 58.100 -0.044 0.000 1.232 53 Y CB -0.500 37.942 38.460 -0.029 0.000 1.108 53 Y HN -0.725 7.522 8.280 0.001 0.033 0.509 54 I N 5.291 125.881 120.570 0.034 0.000 2.260 54 I HA -0.036 4.142 4.170 0.013 0.000 0.297 54 I C -1.135 174.956 176.117 -0.044 0.000 1.143 54 I CA -0.047 61.250 61.300 -0.005 0.000 1.271 54 I CB -0.692 37.293 38.000 -0.026 0.000 1.461 54 I HN 0.567 8.780 8.210 0.005 0.000 0.530 55 L N 8.289 129.496 121.223 -0.027 0.000 2.357 55 L HA 0.410 4.784 4.340 -0.162 -0.132 0.273 55 L C -0.085 176.792 176.870 0.012 0.000 1.080 55 L CA -0.385 54.422 54.840 -0.056 0.000 0.803 55 L CB 1.493 43.548 42.059 -0.007 0.000 1.174 55 L HN -0.229 8.010 8.230 0.015 0.000 0.443 56 R N 1.337 121.860 120.500 0.038 0.000 2.707 56 R HA 0.347 4.722 4.340 0.059 0.000 0.272 56 R C -2.398 173.971 176.300 0.115 0.000 1.011 56 R CA -1.012 55.126 56.100 0.063 0.000 0.893 56 R CB 4.397 34.717 30.300 0.033 0.000 1.233 56 R HN 0.753 9.042 8.270 0.031 0.000 0.464 57 Q N 2.384 122.241 119.800 0.095 0.000 2.309 57 Q HA 0.304 4.876 4.340 0.130 -0.154 0.254 57 Q C -1.018 175.020 176.000 0.063 0.000 0.938 57 Q CA -0.008 55.858 55.803 0.104 0.000 0.789 57 Q CB 2.329 31.135 28.738 0.114 0.000 1.313 57 Q HN 0.384 8.696 8.270 0.070 0.000 0.438 58 E N 5.770 126.002 120.200 0.053 0.000 2.476 58 E HA 0.217 4.582 4.350 0.024 0.000 0.196 58 E C -0.408 176.206 176.600 0.023 0.000 1.029 58 E CA -0.724 55.693 56.400 0.027 0.000 0.896 58 E CB 0.814 30.520 29.700 0.010 0.000 1.012 58 E HN 0.324 8.723 8.360 0.066 0.000 0.475 59 G N -0.054 108.767 108.800 0.034 0.000 2.272 59 G HA2 -0.091 3.880 3.960 0.018 0.000 0.068 59 G HA3 -0.091 3.878 3.960 0.015 0.000 0.068 59 G C -0.099 174.817 174.900 0.027 0.000 1.073 59 G CA 0.108 45.221 45.100 0.023 0.000 1.154 59 G HN -0.662 7.582 8.290 0.050 0.075 0.429 60 T N -0.600 113.967 114.554 0.022 0.000 3.163 60 T HA -0.289 4.058 4.350 -0.005 0.000 0.260 60 T C -0.453 174.286 174.700 0.064 0.000 1.156 60 T CA 1.300 63.411 62.100 0.020 0.000 1.072 60 T CB -0.022 68.855 68.868 0.014 0.000 0.937 60 T HN 0.014 8.264 8.240 0.016 0.000 0.528 61 R N 0.505 121.060 120.500 0.092 0.000 2.494 61 R HA 0.412 5.077 4.340 0.242 -0.179 0.305 61 R C -2.084 174.339 176.300 0.205 0.000 0.959 61 R CA -1.166 55.038 56.100 0.173 0.000 0.864 61 R CB 2.714 33.082 30.300 0.113 0.000 1.159 61 R HN -0.502 7.711 8.270 0.065 0.096 0.446 62 C N 6.482 125.976 119.300 0.324 0.000 2.319 62 C HA 0.484 5.247 4.460 0.306 -0.119 0.323 62 C C -1.360 173.967 174.990 0.562 0.000 1.277 62 C CA -1.199 58.069 59.018 0.417 0.000 1.517 62 C CB 2.013 30.031 27.740 0.462 0.000 2.206 62 C HN 0.581 9.038 8.230 0.379 0.000 0.486 63 E N 4.327 124.732 120.200 0.342 0.000 2.191 63 E HA 0.329 4.978 4.350 0.317 -0.108 0.278 63 E C -1.687 174.864 176.600 -0.082 0.000 0.972 63 E CA -0.676 55.843 56.400 0.198 0.000 0.804 63 E CB 1.830 31.591 29.700 0.103 0.000 1.110 63 E HN 0.694 9.207 8.360 0.254 0.000 0.394 64 L N 4.114 125.116 121.223 -0.369 0.000 2.356 64 L HA 0.494 4.454 4.340 -0.633 0.000 0.277 64 L C -2.181 174.472 176.870 -0.362 0.000 0.996 64 L CA -0.792 53.606 54.840 -0.738 0.000 0.822 64 L CB 3.687 44.645 42.059 -1.836 0.000 1.256 64 L HN 0.466 8.580 8.230 -0.193 0.000 0.413 65 Q N 6.069 125.730 119.800 -0.231 0.000 2.327 65 Q HA 0.461 4.902 4.340 -0.120 -0.172 0.270 65 Q C -1.349 174.614 176.000 -0.062 0.000 1.022 65 Q CA -1.652 54.079 55.803 -0.119 0.000 0.773 65 Q CB 3.250 31.942 28.738 -0.077 0.000 1.251 65 Q HN 0.196 8.326 8.270 -0.233 0.000 0.457 66 I N 5.255 125.799 120.570 -0.044 0.000 2.282 66 I HA 0.080 4.270 4.170 0.033 0.000 0.290 66 I C -0.757 175.319 176.117 -0.068 0.000 1.090 66 I CA -0.413 60.886 61.300 -0.002 0.000 1.231 66 I CB 0.389 38.436 38.000 0.078 0.000 1.434 66 I HN 0.127 8.293 8.210 -0.073 0.000 0.487 67 C N 8.628 127.855 119.300 -0.121 0.000 2.624 67 C HA -0.047 4.368 4.460 -0.075 0.000 0.397 67 C C 0.083 175.001 174.990 -0.120 0.000 1.331 67 C CA 0.703 59.656 59.018 -0.109 0.000 1.716 67 C CB -0.492 27.183 27.740 -0.110 0.000 2.452 67 C HN 0.095 8.233 8.230 -0.153 0.000 0.586 68 G N 6.866 115.621 108.800 -0.074 0.000 2.970 68 G HA2 -0.337 3.596 3.960 -0.044 0.000 0.249 68 G HA3 -0.337 3.576 3.960 -0.077 0.000 0.249 68 G C -1.454 173.425 174.900 -0.036 0.000 1.113 68 G CA -0.366 44.698 45.100 -0.060 0.000 1.119 68 G HN 0.020 8.275 8.290 -0.058 0.000 0.552 69 L N -0.668 120.545 121.223 -0.017 0.000 2.452 69 L HA 0.044 4.639 4.340 0.029 -0.238 0.267 69 L C -0.662 176.217 176.870 0.014 0.000 1.188 69 L CA -0.038 54.808 54.840 0.010 0.000 0.821 69 L CB 0.757 42.820 42.059 0.008 0.000 1.102 69 L HN -0.604 7.613 8.230 -0.022 0.000 0.470 70 A N -0.947 121.892 122.820 0.033 0.000 2.601 70 A HA 0.207 4.674 4.320 0.019 -0.135 0.291 70 A C -0.261 177.346 177.584 0.039 0.000 1.075 70 A CA -0.841 51.213 52.037 0.028 0.000 0.671 70 A CB 3.548 22.560 19.000 0.021 0.000 1.277 70 A HN 0.006 8.324 8.150 0.053 -0.136 0.417 71 M N -0.371 119.246 119.600 0.030 0.000 2.195 71 M HA -0.496 4.003 4.480 0.033 0.000 0.254 71 M C 0.960 177.284 176.300 0.040 0.000 1.083 71 M CA 3.086 58.405 55.300 0.031 0.000 1.069 71 M CB -0.527 32.086 32.600 0.022 0.000 1.364 71 M HN 0.314 8.858 8.290 0.022 -0.241 0.403 72 A N -2.171 120.673 122.820 0.040 0.000 1.845 72 A HA -0.250 4.089 4.320 0.031 0.000 0.215 72 A C 0.526 178.150 177.584 0.067 0.000 1.195 72 A CA 2.054 54.116 52.037 0.042 0.000 0.616 72 A CB -0.292 18.729 19.000 0.035 0.000 0.832 72 A HN 0.105 8.248 8.150 0.035 0.028 0.443 73 D N -1.086 119.377 120.400 0.105 0.000 2.218 73 D HA -0.360 4.410 4.640 0.217 0.000 0.194 73 D C 0.781 177.230 176.300 0.248 0.000 1.007 73 D CA 2.583 56.706 54.000 0.206 0.000 0.879 73 D CB -0.313 40.616 40.800 0.216 0.000 0.918 73 D HN -0.474 7.949 8.370 0.088 0.000 0.449 74 A N -1.159 121.754 122.820 0.154 0.000 2.526 74 A HA -0.237 4.290 4.320 0.177 -0.101 0.267 74 A C -0.835 176.819 177.584 0.117 0.000 1.095 74 A CA 1.243 53.363 52.037 0.139 0.000 0.775 74 A CB -0.716 18.331 19.000 0.078 0.000 1.036 74 A HN -0.814 7.383 8.150 0.111 0.019 0.510 75 G N 2.693 111.589 108.800 0.160 0.000 2.927 75 G HA2 0.039 4.030 3.960 0.052 0.000 0.111 75 G HA3 0.039 4.008 3.960 0.014 0.000 0.111 75 G C -2.984 171.981 174.900 0.107 0.000 1.198 75 G CA 0.725 45.871 45.100 0.077 0.000 1.382 75 G HN -0.672 7.772 8.290 0.256 0.000 0.663 76 E N 1.543 121.762 120.200 0.031 0.000 2.274 76 E HA 0.746 5.398 4.350 0.177 -0.196 0.269 76 E C -1.808 174.791 176.600 -0.002 0.000 0.891 76 E CA -1.718 54.727 56.400 0.074 0.000 0.784 76 E CB 2.565 32.272 29.700 0.011 0.000 1.225 76 E HN -0.172 8.135 8.360 -0.088 0.000 0.412 77 Y N 3.482 123.794 120.300 0.019 0.000 2.360 77 Y HA 0.341 5.039 4.550 0.048 -0.118 0.337 77 Y C -0.867 175.039 175.900 0.010 0.000 1.039 77 Y CA -1.037 57.092 58.100 0.048 0.000 1.109 77 Y CB 2.048 40.573 38.460 0.109 0.000 1.201 77 Y HN -0.105 8.436 8.280 0.434 0.000 0.458 78 L N 0.966 122.254 121.223 0.108 0.000 2.362 78 L HA 0.666 5.145 4.340 -0.051 -0.169 0.271 78 L C -1.585 175.252 176.870 -0.055 0.000 1.002 78 L CA -0.740 54.093 54.840 -0.012 0.000 0.818 78 L CB 4.174 46.202 42.059 -0.052 0.000 1.298 78 L HN 1.107 9.285 8.230 0.096 0.110 0.420 79 C N 3.377 122.552 119.300 -0.208 0.000 2.344 79 C HA 0.513 4.936 4.460 -0.351 -0.174 0.326 79 C C -1.465 173.423 174.990 -0.171 0.000 1.201 79 C CA -2.190 56.624 59.018 -0.341 0.000 1.410 79 C CB 0.807 28.179 27.740 -0.614 0.000 2.070 79 C HN 0.674 8.752 8.230 -0.253 0.000 0.445 80 V N 8.692 128.546 119.914 -0.101 0.000 2.465 80 V HA 0.139 4.290 4.120 0.052 0.000 0.279 80 V C -1.590 174.536 176.094 0.052 0.000 1.045 80 V CA -0.472 61.834 62.300 0.010 0.000 0.938 80 V CB 0.277 32.089 31.823 -0.019 0.000 0.986 80 V HN 0.777 8.880 8.190 -0.145 0.000 0.467 81 C N 6.755 126.136 119.300 0.135 0.000 2.620 81 C HA 0.266 4.687 4.460 -0.065 0.000 0.356 81 C C 0.033 174.993 174.990 -0.050 0.000 1.082 81 C CA -2.076 56.919 59.018 -0.038 0.000 1.293 81 C CB 1.290 28.834 27.740 -0.326 0.000 1.836 81 C HN 0.380 8.750 8.230 0.232 0.000 0.453 82 G N 8.550 117.320 108.800 -0.050 0.000 2.574 82 G HA2 -0.521 3.417 3.960 -0.036 0.000 0.301 82 G HA3 -0.521 3.403 3.960 -0.059 0.000 0.301 82 G C -0.285 174.611 174.900 -0.007 0.000 1.166 82 G CA 1.940 47.016 45.100 -0.039 0.000 0.971 82 G HN 0.752 9.012 8.290 -0.049 0.000 0.542 83 Q N 3.735 123.536 119.800 0.001 0.000 2.247 83 Q HA 0.158 4.504 4.340 0.011 0.000 0.211 83 Q C -0.331 175.694 176.000 0.041 0.000 0.861 83 Q CA -0.036 55.776 55.803 0.014 0.000 0.949 83 Q CB 1.059 29.800 28.738 0.005 0.000 1.115 83 Q HN 0.203 8.467 8.270 -0.010 0.000 0.507 84 E N -0.368 119.884 120.200 0.088 0.000 2.316 84 E HA 0.495 4.900 4.350 0.091 0.000 0.258 84 E C -2.023 174.717 176.600 0.232 0.000 0.952 84 E CA -1.108 55.389 56.400 0.162 0.000 0.818 84 E CB 3.710 33.564 29.700 0.256 0.000 1.260 84 E HN -0.516 7.829 8.360 0.076 0.062 0.416 85 R N -2.787 117.767 120.500 0.090 0.000 2.664 85 R HA 0.724 5.182 4.340 -0.089 -0.171 0.260 85 R C -1.460 174.607 176.300 -0.388 0.000 1.062 85 R CA -0.654 55.372 56.100 -0.124 0.000 0.902 85 R CB 2.753 33.013 30.300 -0.067 0.000 1.258 85 R HN 0.317 8.609 8.270 0.036 0.000 0.465 86 T N 1.036 115.220 114.554 -0.618 0.000 2.907 86 T HA 0.378 4.508 4.350 -0.367 0.000 0.290 86 T C -2.002 172.510 174.700 -0.312 0.000 1.066 86 T CA -2.165 59.627 62.100 -0.514 0.000 1.012 86 T CB 1.579 70.000 68.868 -0.745 0.000 1.184 86 T HN 0.109 7.947 8.240 -0.671 0.000 0.522 87 S N 1.433 117.007 115.700 -0.210 0.000 2.595 87 S HA 0.857 5.458 4.470 -0.087 -0.183 0.281 87 S C -2.243 172.311 174.600 -0.077 0.000 1.117 87 S CA -1.575 56.559 58.200 -0.109 0.000 0.873 87 S CB 3.293 66.447 63.200 -0.076 0.000 1.108 87 S HN 0.053 8.235 8.310 -0.213 0.000 0.477 88 A N -0.448 122.369 122.820 -0.004 0.000 2.552 88 A HA 0.376 4.679 4.320 -0.029 0.000 0.288 88 A C -2.698 174.925 177.584 0.065 0.000 1.193 88 A CA -0.441 51.600 52.037 0.007 0.000 0.713 88 A CB 3.135 22.130 19.000 -0.008 0.000 1.305 88 A HN 0.823 8.999 8.150 0.044 0.000 0.424 89 T N 0.348 114.930 114.554 0.047 0.000 2.864 89 T HA 0.344 4.949 4.350 0.118 -0.184 0.299 89 T C -1.536 173.201 174.700 0.063 0.000 1.011 89 T CA -0.247 61.897 62.100 0.072 0.000 0.975 89 T CB 1.032 69.922 68.868 0.036 0.000 0.962 89 T HN 0.008 8.256 8.240 0.012 0.000 0.448 90 L N 7.939 129.231 121.223 0.115 0.000 2.343 90 L HA 0.797 5.343 4.340 -0.001 -0.206 0.275 90 L C -0.739 176.171 176.870 0.067 0.000 1.056 90 L CA -1.661 53.211 54.840 0.053 0.000 0.804 90 L CB 2.634 44.694 42.059 0.002 0.000 1.203 90 L HN -0.255 8.106 8.230 0.218 0.000 0.440 91 T N 6.423 120.997 114.554 0.032 0.000 2.841 91 T HA 0.207 4.584 4.350 0.045 0.000 0.285 91 T C -1.785 172.931 174.700 0.027 0.000 0.991 91 T CA -0.485 61.635 62.100 0.033 0.000 0.966 91 T CB 2.386 71.266 68.868 0.021 0.000 0.962 91 T HN 0.380 8.536 8.240 0.009 0.090 0.438 92 I N 3.794 124.384 120.570 0.034 0.000 2.498 92 I HA 0.167 4.468 4.170 0.021 -0.119 0.301 92 I C -0.463 175.665 176.117 0.019 0.000 0.984 92 I CA -2.113 59.203 61.300 0.027 0.000 1.204 92 I CB 1.017 39.039 38.000 0.036 0.000 1.362 92 I HN 0.387 8.620 8.210 0.040 0.000 0.471 93 R N 3.612 124.120 120.500 0.013 0.000 2.360 93 R HA 0.257 4.604 4.340 0.011 0.000 0.318 93 R C -1.191 175.114 176.300 0.009 0.000 0.950 93 R CA -2.526 53.580 56.100 0.010 0.000 0.837 93 R CB 1.853 32.157 30.300 0.007 0.000 1.165 93 R HN 0.183 8.460 8.270 0.012 0.000 0.458 94 A N 6.134 128.959 122.820 0.009 0.000 2.561 94 A HA -0.166 4.371 4.320 0.008 -0.213 0.251 94 A C -0.129 177.458 177.584 0.005 0.000 1.062 94 A CA 0.457 52.498 52.037 0.007 0.000 0.761 94 A CB 0.038 19.042 19.000 0.007 0.000 0.986 94 A HN 0.473 8.629 8.150 0.009 0.000 0.510 95 L N 4.817 126.042 121.223 0.003 0.000 2.516 95 L HA -0.179 4.161 4.340 0.001 0.000 0.288 95 L C -0.107 176.764 176.870 0.001 0.000 1.246 95 L CA -0.595 54.246 54.840 0.002 0.000 0.844 95 L CB 0.074 42.133 42.059 0.000 0.000 1.106 95 L HN 0.024 8.256 8.230 0.004 0.000 0.509 96 P HA 0.014 4.435 4.420 0.001 0.000 0.239 96 P C -0.841 176.459 177.300 0.000 0.000 1.184 96 P CA -0.314 62.786 63.100 0.001 0.000 0.760 96 P CB 0.188 31.888 31.700 0.000 0.000 0.884 97 S N -0.670 115.030 115.700 0.000 0.000 3.448 97 S HA -0.251 4.219 4.470 -0.001 0.000 0.408 97 S C 0.872 175.472 174.600 0.000 0.000 1.128 97 S CA 1.317 59.517 58.200 -0.000 0.000 1.339 97 S CB -0.011 63.189 63.200 -0.001 0.000 0.915 97 S HN -0.209 7.993 8.310 -0.000 0.108 0.546 98 G N 6.790 115.590 108.800 -0.000 0.000 1.829 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 98 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 98 G C -2.597 172.303 174.900 0.000 0.000 1.627 98 G CA -0.171 44.929 45.100 0.000 0.000 1.390 98 G HN 0.141 8.430 8.290 -0.000 0.000 0.458 99 P HA 0.122 4.542 4.420 0.001 0.000 0.267 99 P C -1.307 175.994 177.300 0.001 0.000 1.328 99 P CA -0.254 62.846 63.100 0.001 0.000 0.990 99 P CB -0.714 30.987 31.700 0.001 0.000 1.168 100 S N 5.443 121.143 115.700 0.000 0.000 2.465 100 S HA -0.112 4.358 4.470 0.000 0.000 0.307 100 S C -0.239 174.361 174.600 0.000 0.000 1.187 100 S CA 0.869 59.069 58.200 0.000 0.000 1.141 100 S CB 0.021 63.221 63.200 -0.000 0.000 1.108 100 S HN -0.013 8.297 8.310 0.000 0.000 0.525 101 S N 4.552 120.253 115.700 0.001 0.000 2.582 101 S HA 0.146 4.617 4.470 0.001 0.000 0.287 101 S C -1.377 173.224 174.600 0.001 0.000 1.146 101 S CA 0.437 58.638 58.200 0.001 0.000 0.941 101 S CB 1.413 64.613 63.200 0.001 0.000 1.115 101 S HN 0.185 8.495 8.310 0.001 0.000 0.458 102 G N 0.000 108.801 108.800 0.001 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 102 G CA 0.000 45.101 45.100 0.001 0.000 0.502 102 G HN 0.000 8.291 8.290 0.001 0.000 0.925