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 2dm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAR FTQDLKTKEA SEGATATLQC ELSKVAPVEW KKGPETLRDG DATA SEQUENCE GRYSLKQDGT RCELQIHDLS VADAGEYSCM CGQERTSATL TVRALPARFT DATA SEQUENCE EGSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.494 116.192 115.700 -0.003 0.000 2.474 2 S HA 0.333 4.801 4.470 -0.004 0.000 0.321 2 S C -0.048 174.549 174.600 -0.005 0.000 1.080 2 S CA -0.427 57.770 58.200 -0.004 0.000 1.106 2 S CB 1.019 64.217 63.200 -0.004 0.000 0.984 2 S HN -0.023 8.285 8.310 -0.003 0.000 0.464 3 S N 4.721 120.418 115.700 -0.005 0.000 3.171 3 S HA 0.094 4.559 4.470 -0.008 0.000 0.258 3 S C 0.405 175.001 174.600 -0.007 0.000 1.083 3 S CA 0.146 58.342 58.200 -0.007 0.000 0.801 3 S CB 1.499 64.695 63.200 -0.006 0.000 0.831 3 S HN 0.345 8.652 8.310 -0.005 0.000 0.462 4 G N 2.570 111.366 108.800 -0.006 0.000 2.924 4 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.273 4 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.273 4 G C -1.033 173.863 174.900 -0.006 0.000 0.734 4 G CA 0.245 45.342 45.100 -0.006 0.000 2.065 4 G HN 0.120 8.407 8.290 -0.005 0.000 0.580 5 S N 2.332 118.027 115.700 -0.007 0.000 2.590 5 S HA 0.022 4.488 4.470 -0.006 0.000 0.286 5 S C -0.274 174.321 174.600 -0.009 0.000 1.147 5 S CA -0.536 57.660 58.200 -0.007 0.000 0.963 5 S CB 1.249 64.445 63.200 -0.006 0.000 1.124 5 S HN 0.055 8.317 8.310 -0.008 0.043 0.458 6 S N 4.990 120.685 115.700 -0.009 0.000 2.550 6 S HA -0.027 4.436 4.470 -0.012 0.000 0.285 6 S C -0.277 174.316 174.600 -0.012 0.000 1.326 6 S CA 0.936 59.130 58.200 -0.011 0.000 1.037 6 S CB 0.557 63.752 63.200 -0.009 0.000 0.838 6 S HN 0.157 8.462 8.310 -0.008 0.000 0.519 7 G N 0.728 109.519 108.800 -0.015 0.000 2.361 7 G HA2 0.182 4.133 3.960 -0.014 0.000 0.299 7 G HA3 0.182 4.132 3.960 -0.016 0.000 0.299 7 G C -3.019 171.868 174.900 -0.023 0.000 1.544 7 G CA -0.872 44.218 45.100 -0.016 0.000 0.860 7 G HN 0.339 8.619 8.290 -0.016 0.000 0.610 8 P HA 0.101 4.499 4.420 -0.036 0.000 0.272 8 P C -1.392 175.880 177.300 -0.047 0.000 1.230 8 P CA -0.530 62.551 63.100 -0.033 0.000 0.788 8 P CB 1.507 33.192 31.700 -0.025 0.000 0.949 9 A N 1.535 124.311 122.820 -0.072 0.000 2.301 9 A HA 0.250 4.518 4.320 -0.086 0.000 0.298 9 A C -1.190 176.314 177.584 -0.132 0.000 1.185 9 A CA -0.583 51.389 52.037 -0.108 0.000 0.830 9 A CB 1.128 20.041 19.000 -0.145 0.000 1.112 9 A HN 0.302 8.408 8.150 -0.073 0.000 0.508 10 R N 0.776 121.208 120.500 -0.114 0.000 2.670 10 R HA 0.377 4.683 4.340 -0.056 0.000 0.289 10 R C -1.137 175.110 176.300 -0.088 0.000 0.965 10 R CA -1.963 54.097 56.100 -0.067 0.000 0.899 10 R CB 2.282 32.585 30.300 0.006 0.000 1.173 10 R HN -0.045 8.168 8.270 -0.095 0.000 0.456 11 F N 1.935 121.858 119.950 -0.045 0.000 2.595 11 F HA -0.134 4.363 4.527 -0.051 0.000 0.359 11 F C 1.195 176.975 175.800 -0.033 0.000 1.147 11 F CA 1.762 59.733 58.000 -0.048 0.000 1.341 11 F CB 0.444 39.407 39.000 -0.062 0.000 1.104 11 F HN 0.434 8.893 8.300 0.265 0.000 0.603 12 T N -1.054 113.588 114.554 0.147 0.000 2.987 12 T HA 0.050 4.442 4.350 0.071 0.000 0.248 12 T C -0.070 174.680 174.700 0.083 0.000 0.997 12 T CA 0.201 62.350 62.100 0.082 0.000 1.013 12 T CB 1.384 70.273 68.868 0.035 0.000 1.077 12 T HN 0.147 8.480 8.240 0.154 0.000 0.483 13 Q N 1.912 121.777 119.800 0.109 0.000 2.381 13 Q HA 0.252 4.624 4.340 0.054 0.000 0.263 13 Q C -0.864 175.182 176.000 0.076 0.000 1.030 13 Q CA -1.761 54.088 55.803 0.078 0.000 0.772 13 Q CB 1.321 30.098 28.738 0.066 0.000 1.232 13 Q HN -0.329 8.030 8.270 0.148 0.000 0.476 14 D N 3.492 123.908 120.400 0.027 0.000 2.772 14 D HA -0.385 4.207 4.640 -0.080 0.000 0.227 14 D C -0.168 176.117 176.300 -0.025 0.000 1.114 14 D CA 0.681 54.664 54.000 -0.029 0.000 0.832 14 D CB -0.199 40.583 40.800 -0.031 0.000 1.154 14 D HN 0.313 8.698 8.370 0.025 0.000 0.514 15 L N 3.385 124.555 121.223 -0.089 0.000 2.525 15 L HA -0.276 4.201 4.340 0.021 -0.124 0.278 15 L C -1.291 175.579 176.870 -0.001 0.000 1.218 15 L CA 1.144 55.958 54.840 -0.044 0.000 0.878 15 L CB 0.578 42.551 42.059 -0.142 0.000 1.127 15 L HN -0.130 7.980 8.230 -0.200 0.000 0.492 16 K N 4.705 125.131 120.400 0.044 0.000 2.395 16 K HA 0.406 4.743 4.320 0.029 0.000 0.247 16 K C -1.566 175.070 176.600 0.060 0.000 0.973 16 K CA -1.805 54.508 56.287 0.042 0.000 0.828 16 K CB 3.643 36.164 32.500 0.035 0.000 1.272 16 K HN -0.022 8.271 8.250 0.070 0.000 0.439 17 T N -0.425 114.153 114.554 0.041 0.000 2.831 17 T HA 0.230 4.596 4.350 0.026 0.000 0.287 17 T C -1.616 173.090 174.700 0.010 0.000 1.070 17 T CA -2.765 59.350 62.100 0.026 0.000 1.010 17 T CB 1.497 70.380 68.868 0.025 0.000 1.264 17 T HN -0.097 8.163 8.240 0.033 0.000 0.532 18 K N -0.337 120.058 120.400 -0.009 0.000 2.352 18 K HA 0.333 4.653 4.320 -0.000 0.000 0.240 18 K C -2.065 174.530 176.600 -0.010 0.000 1.017 18 K CA -1.296 54.986 56.287 -0.009 0.000 0.851 18 K CB 2.529 35.019 32.500 -0.018 0.000 1.261 18 K HN -0.087 8.147 8.250 -0.026 0.000 0.451 19 E N -0.887 119.310 120.200 -0.005 0.000 2.092 19 E HA 0.494 5.088 4.350 0.001 -0.243 0.271 19 E C -0.959 175.638 176.600 -0.005 0.000 0.919 19 E CA -1.294 55.105 56.400 -0.001 0.000 0.760 19 E CB 0.562 30.264 29.700 0.004 0.000 1.106 19 E HN 0.130 8.488 8.360 -0.003 0.000 0.408 20 A N 5.645 128.460 122.820 -0.008 0.000 2.387 20 A HA 0.483 4.799 4.320 -0.007 0.000 0.303 20 A C -1.752 175.831 177.584 -0.002 0.000 1.145 20 A CA -1.414 50.617 52.037 -0.009 0.000 0.801 20 A CB 2.862 21.849 19.000 -0.022 0.000 1.342 20 A HN 0.350 8.495 8.150 -0.008 0.000 0.440 21 S N -1.136 114.564 115.700 0.001 0.000 2.646 21 S HA 0.280 4.896 4.470 0.006 -0.142 0.276 21 S C 0.609 175.213 174.600 0.007 0.000 1.222 21 S CA -1.278 56.925 58.200 0.006 0.000 1.014 21 S CB 1.760 64.966 63.200 0.010 0.000 0.991 21 S HN -0.016 8.293 8.310 -0.001 0.000 0.533 22 E N 2.795 123.001 120.200 0.010 0.000 2.534 22 E HA -0.479 3.878 4.350 0.012 0.000 0.264 22 E C 0.876 177.483 176.600 0.013 0.000 0.981 22 E CA 2.401 58.808 56.400 0.012 0.000 0.948 22 E CB -0.022 29.686 29.700 0.013 0.000 0.934 22 E HN -0.229 8.136 8.360 0.009 0.000 0.459 23 G N 2.520 111.326 108.800 0.010 0.000 2.347 23 G HA2 -0.415 3.550 3.960 0.008 0.000 0.247 23 G HA3 -0.415 3.554 3.960 0.015 0.000 0.247 23 G C -0.273 174.632 174.900 0.008 0.000 1.037 23 G CA 0.385 45.492 45.100 0.010 0.000 0.622 23 G HN 0.164 8.326 8.290 0.009 0.134 0.521 24 A N 1.229 124.051 122.820 0.003 0.000 2.281 24 A HA 0.118 4.441 4.320 0.006 0.000 0.271 24 A C -1.852 175.720 177.584 -0.021 0.000 1.196 24 A CA 0.374 52.409 52.037 -0.003 0.000 0.807 24 A CB 0.683 19.680 19.000 -0.006 0.000 1.138 24 A HN -0.062 7.963 8.150 0.005 0.128 0.506 25 T N -0.475 114.055 114.554 -0.040 0.000 2.809 25 T HA 0.461 4.944 4.350 -0.123 -0.208 0.284 25 T C -0.969 173.660 174.700 -0.118 0.000 0.992 25 T CA -0.802 61.236 62.100 -0.102 0.000 0.957 25 T CB 1.804 70.601 68.868 -0.118 0.000 0.942 25 T HN -0.012 8.211 8.240 -0.028 0.000 0.439 26 A N 7.172 129.904 122.820 -0.147 0.000 2.313 26 A HA 0.215 4.475 4.320 -0.100 0.000 0.261 26 A C -1.847 175.634 177.584 -0.172 0.000 1.090 26 A CA -0.338 51.615 52.037 -0.141 0.000 0.807 26 A CB 1.542 20.448 19.000 -0.157 0.000 1.055 26 A HN -0.100 7.953 8.150 -0.161 0.000 0.492 27 T N 0.390 114.863 114.554 -0.135 0.000 3.186 27 T HA 0.636 5.144 4.350 -0.176 -0.263 0.320 27 T C -0.996 173.659 174.700 -0.076 0.000 0.955 27 T CA -0.427 61.599 62.100 -0.124 0.000 1.030 27 T CB 1.226 70.044 68.868 -0.083 0.000 1.013 27 T HN 0.085 8.261 8.240 -0.106 0.000 0.454 28 L N 6.476 127.651 121.223 -0.079 0.000 2.322 28 L HA 0.318 4.770 4.340 0.047 -0.083 0.279 28 L C -1.316 175.651 176.870 0.163 0.000 1.036 28 L CA -0.603 54.271 54.840 0.057 0.000 0.807 28 L CB 1.825 43.971 42.059 0.145 0.000 1.226 28 L HN 0.467 8.594 8.230 -0.172 0.000 0.433 29 Q N 0.964 120.865 119.800 0.168 0.000 2.365 29 Q HA 0.895 5.549 4.340 0.218 -0.183 0.269 29 Q C -1.070 175.038 176.000 0.181 0.000 1.061 29 Q CA -1.360 54.548 55.803 0.175 0.000 0.816 29 Q CB 4.137 32.934 28.738 0.099 0.000 1.325 29 Q HN -0.061 8.287 8.270 0.129 0.000 0.446 30 C N -0.543 118.873 119.300 0.192 0.000 2.985 30 C HA 0.587 5.130 4.460 0.139 0.000 0.332 30 C C -2.002 173.074 174.990 0.143 0.000 1.164 30 C CA -2.228 56.892 59.018 0.170 0.000 1.347 30 C CB 3.903 31.756 27.740 0.188 0.000 1.764 30 C HN 0.372 8.727 8.230 0.209 0.000 0.489 31 E N 2.127 122.406 120.200 0.132 0.000 2.239 31 E HA 0.925 5.443 4.350 0.043 -0.142 0.261 31 E C -1.064 175.541 176.600 0.009 0.000 1.016 31 E CA -2.109 54.330 56.400 0.065 0.000 0.882 31 E CB 3.167 32.900 29.700 0.054 0.000 1.190 31 E HN -0.108 8.346 8.360 0.156 0.000 0.415 32 L N -1.473 119.709 121.223 -0.069 0.000 2.409 32 L HA 0.245 4.448 4.340 -0.227 0.000 0.255 32 L C -0.550 176.259 176.870 -0.102 0.000 1.027 32 L CA -1.187 53.546 54.840 -0.178 0.000 0.834 32 L CB 3.594 45.481 42.059 -0.286 0.000 1.426 32 L HN -0.047 8.159 8.230 -0.040 0.000 0.411 33 S N 0.559 116.192 115.700 -0.112 0.000 2.402 33 S HA -0.223 4.223 4.470 -0.041 0.000 0.229 33 S C -0.218 174.346 174.600 -0.060 0.000 1.021 33 S CA 2.475 60.636 58.200 -0.065 0.000 0.974 33 S CB 0.135 63.300 63.200 -0.058 0.000 0.800 33 S HN 0.427 8.640 8.310 -0.163 0.000 0.484 34 K N -4.012 116.338 120.400 -0.082 0.000 2.658 34 K HA 0.094 4.385 4.320 -0.048 0.000 0.293 34 K C -2.442 174.113 176.600 -0.074 0.000 1.026 34 K CA -1.120 55.130 56.287 -0.062 0.000 0.871 34 K CB 1.571 34.041 32.500 -0.050 0.000 1.524 34 K HN -0.637 7.521 8.250 -0.117 0.022 0.400 35 V N 1.700 121.583 119.914 -0.051 0.000 2.441 35 V HA -0.267 3.981 4.120 -0.049 -0.158 0.279 35 V C -0.417 175.645 176.094 -0.053 0.000 0.990 35 V CA 1.784 64.057 62.300 -0.045 0.000 1.116 35 V CB -1.338 30.470 31.823 -0.025 0.000 0.977 35 V HN 0.235 8.402 8.190 -0.039 0.000 0.470 36 A N 9.414 132.191 122.820 -0.072 0.000 2.549 36 A HA 0.421 4.711 4.320 -0.050 0.000 0.297 36 A C -2.639 174.905 177.584 -0.067 0.000 1.061 36 A CA -2.380 49.613 52.037 -0.073 0.000 0.690 36 A CB 1.991 20.930 19.000 -0.102 0.000 1.287 36 A HN -0.006 8.095 8.150 -0.083 0.000 0.402 37 P HA 0.106 4.526 4.420 0.001 0.000 0.270 37 P C -0.830 176.452 177.300 -0.031 0.000 1.242 37 P CA -0.170 62.920 63.100 -0.017 0.000 0.768 37 P CB -0.424 31.275 31.700 -0.003 0.000 0.820 38 V N 0.398 120.300 119.914 -0.020 0.000 3.345 38 V HA 0.619 4.806 4.120 -0.057 -0.102 0.308 38 V C -0.663 175.445 176.094 0.023 0.000 1.168 38 V CA -3.208 59.067 62.300 -0.042 0.000 1.024 38 V CB 2.882 34.631 31.823 -0.124 0.000 1.211 38 V HN -0.199 7.996 8.190 0.009 0.000 0.461 39 E N 1.389 121.588 120.200 -0.001 0.000 2.334 39 E HA 0.304 4.758 4.350 0.174 0.000 0.280 39 E C -1.021 175.618 176.600 0.064 0.000 0.899 39 E CA -0.609 55.839 56.400 0.080 0.000 0.813 39 E CB 2.837 32.573 29.700 0.060 0.000 1.318 39 E HN -0.253 8.069 8.360 -0.062 0.000 0.399 40 W N 4.673 126.005 121.300 0.053 0.000 2.170 40 W HA 0.078 4.898 4.660 0.085 -0.109 0.336 40 W C -0.255 176.278 176.519 0.023 0.000 1.283 40 W CA 0.699 58.080 57.345 0.060 0.000 1.224 40 W CB 0.879 30.377 29.460 0.064 0.000 1.132 40 W HN 0.375 8.897 8.180 0.571 0.000 0.571 41 K N -1.323 119.221 120.400 0.239 0.000 2.502 41 K HA 0.327 4.684 4.320 0.061 0.000 0.257 41 K C -1.731 174.880 176.600 0.018 0.000 0.938 41 K CA -0.985 55.354 56.287 0.086 0.000 0.819 41 K CB 4.513 37.026 32.500 0.022 0.000 1.333 41 K HN 0.802 9.221 8.250 0.281 0.000 0.434 42 K N 2.631 122.955 120.400 -0.126 0.000 2.726 42 K HA 0.244 4.352 4.320 -0.548 -0.118 0.209 42 K C -0.843 175.606 176.600 -0.252 0.000 1.082 42 K CA -0.928 55.136 56.287 -0.371 0.000 1.081 42 K CB 0.768 32.978 32.500 -0.483 0.000 0.830 42 K HN 0.298 8.490 8.250 -0.098 0.000 0.470 43 G N 0.309 109.022 108.800 -0.146 0.000 2.236 43 G HA2 -0.087 3.817 3.960 -0.094 0.000 0.231 43 G HA3 -0.087 3.808 3.960 -0.109 0.000 0.231 43 G C -2.803 172.057 174.900 -0.066 0.000 1.334 43 G CA -0.240 44.798 45.100 -0.103 0.000 1.137 43 G HN -0.364 7.787 8.290 -0.112 0.072 0.482 44 P HA -0.001 4.400 4.420 -0.032 0.000 0.239 44 P C -1.270 176.011 177.300 -0.031 0.000 1.184 44 P CA 0.852 63.931 63.100 -0.036 0.000 0.760 44 P CB 0.177 31.859 31.700 -0.030 0.000 0.884 45 E N -0.685 119.491 120.200 -0.040 0.000 2.281 45 E HA 0.362 4.698 4.350 -0.022 0.000 0.262 45 E C -1.579 175.002 176.600 -0.032 0.000 0.933 45 E CA -1.345 55.035 56.400 -0.032 0.000 0.809 45 E CB 3.006 32.684 29.700 -0.035 0.000 1.242 45 E HN -0.522 7.691 8.360 -0.054 0.114 0.418 46 T N 1.500 116.042 114.554 -0.020 0.000 2.929 46 T HA 0.117 4.466 4.350 -0.002 0.000 0.284 46 T C -0.557 174.129 174.700 -0.022 0.000 1.014 46 T CA -0.454 61.641 62.100 -0.008 0.000 1.051 46 T CB 0.689 69.561 68.868 0.007 0.000 1.028 46 T HN 0.164 8.395 8.240 -0.016 0.000 0.485 47 L N 3.563 124.778 121.223 -0.014 0.000 2.260 47 L HA 0.376 4.662 4.340 -0.089 0.000 0.265 47 L C -1.348 175.521 176.870 -0.001 0.000 1.015 47 L CA -1.184 53.619 54.840 -0.062 0.000 0.826 47 L CB 2.240 44.208 42.059 -0.152 0.000 1.373 47 L HN 0.072 8.317 8.230 0.024 0.000 0.450 48 R N -1.296 119.196 120.500 -0.013 0.000 2.692 48 R HA 0.220 4.597 4.340 0.063 0.000 0.269 48 R C -2.130 174.206 176.300 0.060 0.000 1.030 48 R CA -1.362 54.763 56.100 0.041 0.000 0.882 48 R CB 3.980 34.308 30.300 0.046 0.000 1.250 48 R HN -0.028 8.198 8.270 -0.073 0.000 0.465 49 D N 0.572 121.013 120.400 0.068 0.000 2.390 49 D HA -0.218 4.474 4.640 0.087 0.000 0.249 49 D C 0.367 176.719 176.300 0.086 0.000 1.144 49 D CA -0.166 53.879 54.000 0.075 0.000 0.880 49 D CB 0.284 41.117 40.800 0.056 0.000 1.182 49 D HN 0.084 8.494 8.370 0.068 0.000 0.451 50 G N 2.801 111.665 108.800 0.106 0.000 2.764 50 G HA2 -0.228 3.770 3.960 0.065 0.000 0.678 50 G HA3 -0.228 3.775 3.960 0.072 0.000 0.678 50 G C -0.330 174.635 174.900 0.109 0.000 1.341 50 G CA -0.852 44.300 45.100 0.087 0.000 0.836 50 G HN -0.104 8.263 8.290 0.128 0.000 0.632 51 G N 3.214 112.052 108.800 0.063 0.000 3.298 51 G HA2 -0.266 3.704 3.960 0.017 0.000 0.260 51 G HA3 -0.266 3.739 3.960 0.075 0.000 0.260 51 G C -0.672 174.223 174.900 -0.008 0.000 1.681 51 G CA -0.078 45.047 45.100 0.042 0.000 1.094 51 G HN 0.186 8.500 8.290 0.041 0.000 0.575 52 R N 2.194 122.653 120.500 -0.068 0.000 2.748 52 R HA 0.238 4.495 4.340 -0.139 0.000 0.395 52 R C -2.052 173.828 176.300 -0.700 0.000 1.128 52 R CA -0.664 55.246 56.100 -0.317 0.000 1.042 52 R CB 1.254 31.295 30.300 -0.431 0.000 1.392 52 R HN 0.088 8.379 8.270 0.036 0.000 0.582 53 Y N -2.595 117.750 120.300 0.075 0.000 2.436 53 Y HA 0.299 4.975 4.550 -0.064 -0.165 0.327 53 Y C -1.748 174.136 175.900 -0.027 0.000 1.138 53 Y CA -0.576 57.518 58.100 -0.011 0.000 1.042 53 Y CB 3.346 41.792 38.460 -0.023 0.000 1.302 53 Y HN -0.331 7.940 8.280 0.092 0.064 0.439 54 S N 3.506 119.220 115.700 0.024 0.000 2.596 54 S HA 0.463 4.951 4.470 0.029 0.000 0.318 54 S C -1.943 172.564 174.600 -0.155 0.000 1.097 54 S CA -0.834 57.353 58.200 -0.022 0.000 1.080 54 S CB 1.332 64.544 63.200 0.021 0.000 0.991 54 S HN 0.606 8.770 8.310 -0.064 0.108 0.471 55 L N 5.199 126.343 121.223 -0.132 0.000 2.345 55 L HA 0.406 4.682 4.340 -0.360 -0.152 0.274 55 L C -0.859 175.988 176.870 -0.038 0.000 0.999 55 L CA -0.775 53.939 54.840 -0.209 0.000 0.849 55 L CB 0.736 42.641 42.059 -0.256 0.000 1.220 55 L HN 0.487 8.686 8.230 -0.052 0.000 0.422 56 K N 4.314 124.703 120.400 -0.018 0.000 2.138 56 K HA 0.312 4.656 4.320 0.040 0.000 0.263 56 K C -1.652 175.004 176.600 0.092 0.000 0.965 56 K CA -1.350 54.959 56.287 0.036 0.000 0.868 56 K CB 3.109 35.620 32.500 0.018 0.000 1.083 56 K HN 0.266 8.475 8.250 -0.068 0.000 0.443 57 Q N 6.342 126.194 119.800 0.087 0.000 2.381 57 Q HA 0.365 4.925 4.340 0.125 -0.145 0.263 57 Q C -0.986 175.049 176.000 0.058 0.000 1.030 57 Q CA -0.512 55.347 55.803 0.093 0.000 0.772 57 Q CB 1.773 30.564 28.738 0.088 0.000 1.232 57 Q HN 0.522 8.832 8.270 0.067 0.000 0.476 58 D N 9.619 130.053 120.400 0.057 0.000 2.564 58 D HA 0.131 4.790 4.640 0.032 0.000 0.226 58 D C 0.324 176.641 176.300 0.027 0.000 1.149 58 D CA -0.592 53.431 54.000 0.038 0.000 0.994 58 D CB -0.458 40.365 40.800 0.037 0.000 1.029 58 D HN 0.445 8.768 8.370 0.074 0.091 0.517 59 G N 4.824 113.635 108.800 0.019 0.000 2.846 59 G HA2 -0.484 3.478 3.960 0.004 0.000 0.317 59 G HA3 -0.484 3.480 3.960 0.006 0.000 0.317 59 G C 0.245 175.143 174.900 -0.003 0.000 1.210 59 G CA 1.990 47.094 45.100 0.007 0.000 0.972 59 G HN -0.273 8.030 8.290 0.021 0.000 0.567 60 T N 2.710 117.260 114.554 -0.006 0.000 3.186 60 T HA 0.059 4.382 4.350 -0.046 0.000 0.257 60 T C -1.097 173.596 174.700 -0.013 0.000 1.029 60 T CA -0.884 61.201 62.100 -0.026 0.000 0.916 60 T CB -0.114 68.737 68.868 -0.029 0.000 1.041 60 T HN -0.279 7.961 8.240 0.001 0.000 0.562 61 R N -0.414 120.098 120.500 0.020 0.000 2.795 61 R HA 0.792 5.375 4.340 0.053 -0.211 0.275 61 R C -1.856 174.505 176.300 0.102 0.000 0.981 61 R CA -1.167 54.967 56.100 0.057 0.000 0.917 61 R CB 4.960 35.295 30.300 0.060 0.000 1.202 61 R HN -0.518 7.568 8.270 0.022 0.197 0.469 62 C N 0.504 119.912 119.300 0.180 0.000 2.431 62 C HA 0.618 5.409 4.460 0.235 -0.191 0.321 62 C C -1.783 173.436 174.990 0.381 0.000 1.202 62 C CA -1.018 58.189 59.018 0.315 0.000 1.398 62 C CB 3.647 31.665 27.740 0.464 0.000 2.047 62 C HN 0.488 8.826 8.230 0.180 0.000 0.465 63 E N 5.876 126.200 120.200 0.208 0.000 2.102 63 E HA 0.865 5.548 4.350 0.125 -0.258 0.263 63 E C -1.610 174.894 176.600 -0.160 0.000 0.894 63 E CA -1.954 54.486 56.400 0.067 0.000 0.746 63 E CB 2.743 32.456 29.700 0.022 0.000 1.129 63 E HN 0.846 9.195 8.360 0.159 0.106 0.416 64 L N 7.660 128.620 121.223 -0.438 0.000 2.357 64 L HA 0.732 4.757 4.340 -0.790 -0.159 0.273 64 L C -1.782 174.800 176.870 -0.481 0.000 1.080 64 L CA -1.009 53.324 54.840 -0.846 0.000 0.803 64 L CB 2.877 43.827 42.059 -1.849 0.000 1.174 64 L HN 0.199 8.271 8.230 -0.264 0.000 0.443 65 Q N 2.425 121.976 119.800 -0.415 0.000 2.359 65 Q HA 0.618 4.977 4.340 -0.342 -0.225 0.274 65 Q C -1.205 174.583 176.000 -0.353 0.000 1.074 65 Q CA -1.511 54.069 55.803 -0.372 0.000 0.810 65 Q CB 4.927 33.430 28.738 -0.392 0.000 1.342 65 Q HN 0.749 8.677 8.270 -0.421 0.090 0.427 66 I N 3.106 123.461 120.570 -0.358 0.000 2.537 66 I HA 0.326 4.344 4.170 -0.254 0.000 0.276 66 I C -1.153 174.779 176.117 -0.307 0.000 1.063 66 I CA -1.235 59.904 61.300 -0.269 0.000 1.144 66 I CB 1.003 38.944 38.000 -0.099 0.000 1.252 66 I HN -0.069 7.930 8.210 -0.352 0.000 0.480 67 H N 6.893 125.854 119.070 -0.182 0.000 2.871 67 H HA -0.138 4.355 4.556 -0.105 0.000 0.355 67 H C 0.755 175.997 175.328 -0.143 0.000 1.092 67 H CA 1.804 57.766 56.048 -0.143 0.000 1.420 67 H CB 0.267 29.947 29.762 -0.137 0.000 1.400 67 H HN 0.353 8.379 8.280 -0.423 0.000 0.604 68 D N -1.037 119.382 120.400 0.031 0.000 2.718 68 D HA -0.466 4.321 4.640 0.005 -0.143 0.242 68 D C -0.451 175.837 176.300 -0.019 0.000 1.123 68 D CA 1.187 55.185 54.000 -0.004 0.000 0.690 68 D CB -0.719 40.070 40.800 -0.019 0.000 1.059 68 D HN 0.344 8.754 8.370 0.066 0.000 0.429 69 L N -1.883 119.329 121.223 -0.018 0.000 2.453 69 L HA -0.270 4.066 4.340 -0.006 0.000 0.283 69 L C 0.156 177.033 176.870 0.012 0.000 1.284 69 L CA 2.293 57.129 54.840 -0.007 0.000 0.822 69 L CB 0.581 42.633 42.059 -0.011 0.000 1.081 69 L HN 0.143 8.362 8.230 -0.019 0.000 0.562 70 S N -4.238 111.480 115.700 0.030 0.000 2.578 70 S HA 0.116 4.600 4.470 0.023 0.000 0.272 70 S C 0.012 174.637 174.600 0.041 0.000 1.145 70 S CA -0.405 57.814 58.200 0.032 0.000 0.835 70 S CB 2.571 65.791 63.200 0.034 0.000 1.104 70 S HN -0.090 8.244 8.310 0.041 0.000 0.458 71 V N -0.281 119.652 119.914 0.032 0.000 2.759 71 V HA -0.192 3.948 4.120 0.033 0.000 0.256 71 V C 0.479 176.596 176.094 0.039 0.000 1.080 71 V CA 1.290 63.608 62.300 0.031 0.000 1.101 71 V CB -0.078 31.756 31.823 0.019 0.000 0.698 71 V HN 0.050 8.430 8.190 0.025 -0.176 0.477 72 A N -2.616 120.228 122.820 0.041 0.000 2.123 72 A HA -0.145 4.195 4.320 0.033 0.000 0.214 72 A C 0.235 177.857 177.584 0.063 0.000 1.152 72 A CA 1.115 53.177 52.037 0.042 0.000 0.728 72 A CB 0.127 19.148 19.000 0.036 0.000 0.814 72 A HN -0.016 8.121 8.150 0.039 0.036 0.464 73 D N -1.806 118.649 120.400 0.092 0.000 2.249 73 D HA -0.127 4.602 4.640 0.149 0.000 0.205 73 D C -0.264 176.149 176.300 0.188 0.000 0.962 73 D CA 1.662 55.756 54.000 0.157 0.000 0.860 73 D CB 0.781 41.695 40.800 0.190 0.000 0.955 73 D HN -0.520 7.720 8.370 0.080 0.178 0.505 74 A N -0.272 122.629 122.820 0.134 0.000 2.507 74 A HA -0.236 4.197 4.320 0.189 0.000 0.281 74 A C -0.987 176.659 177.584 0.103 0.000 1.154 74 A CA 1.004 53.121 52.037 0.133 0.000 0.828 74 A CB -0.879 18.169 19.000 0.080 0.000 1.069 74 A HN -0.658 7.552 8.150 0.099 0.000 0.522 75 G N 2.646 111.525 108.800 0.133 0.000 3.400 75 G HA2 0.220 4.196 3.960 0.026 0.000 0.167 75 G HA3 0.220 4.152 3.960 -0.046 0.000 0.167 75 G C -2.579 172.351 174.900 0.050 0.000 1.196 75 G CA 0.212 45.331 45.100 0.031 0.000 1.174 75 G HN -0.453 7.997 8.290 0.266 0.000 0.681 76 E N 1.864 122.030 120.200 -0.057 0.000 2.283 76 E HA 0.285 4.704 4.350 0.115 0.000 0.258 76 E C -1.783 174.770 176.600 -0.079 0.000 0.893 76 E CA -0.804 55.597 56.400 0.002 0.000 0.798 76 E CB 1.736 31.424 29.700 -0.020 0.000 1.242 76 E HN 0.049 8.301 8.360 -0.181 0.000 0.414 77 Y N 6.531 126.862 120.300 0.051 0.000 2.367 77 Y HA 0.316 5.092 4.550 0.080 -0.178 0.342 77 Y C -0.246 175.681 175.900 0.045 0.000 0.979 77 Y CA -0.449 57.707 58.100 0.093 0.000 1.161 77 Y CB 0.947 39.522 38.460 0.192 0.000 1.155 77 Y HN -0.167 8.373 8.280 0.433 0.000 0.503 78 S N 4.429 120.186 115.700 0.095 0.000 2.549 78 S HA 0.738 5.329 4.470 -0.080 -0.169 0.297 78 S C -1.614 172.936 174.600 -0.084 0.000 1.115 78 S CA -0.918 57.261 58.200 -0.034 0.000 1.059 78 S CB 2.264 65.426 63.200 -0.063 0.000 1.046 78 S HN 0.947 9.199 8.310 0.064 0.096 0.506 79 C N 3.804 122.956 119.300 -0.247 0.000 2.364 79 C HA 0.362 4.821 4.460 -0.256 -0.152 0.324 79 C C -1.878 173.077 174.990 -0.059 0.000 1.234 79 C CA -1.546 57.299 59.018 -0.289 0.000 1.417 79 C CB 1.905 29.295 27.740 -0.583 0.000 2.101 79 C HN 0.939 8.872 8.230 -0.319 0.105 0.466 80 M N 9.545 129.150 119.600 0.008 0.000 2.113 80 M HA 0.267 4.831 4.480 0.140 0.000 0.352 80 M C -1.203 175.162 176.300 0.108 0.000 1.170 80 M CA -0.553 54.801 55.300 0.091 0.000 1.053 80 M CB 0.658 33.275 32.600 0.028 0.000 1.601 80 M HN 0.166 8.431 8.290 -0.042 0.000 0.459 81 C N 4.068 123.470 119.300 0.171 0.000 2.455 81 C HA 0.362 4.766 4.460 -0.093 0.000 0.321 81 C C 0.050 175.006 174.990 -0.056 0.000 1.102 81 C CA -1.741 57.229 59.018 -0.080 0.000 1.413 81 C CB 1.218 28.625 27.740 -0.555 0.000 1.952 81 C HN -0.135 8.296 8.230 0.335 0.000 0.428 82 G N 6.938 115.712 108.800 -0.043 0.000 3.729 82 G HA2 -0.422 3.521 3.960 -0.028 0.000 0.327 82 G HA3 -0.422 3.511 3.960 -0.045 0.000 0.327 82 G C 0.278 175.177 174.900 -0.001 0.000 1.293 82 G CA 1.989 47.071 45.100 -0.029 0.000 1.011 82 G HN 0.397 8.662 8.290 -0.042 0.000 0.673 83 Q N 1.774 121.580 119.800 0.010 0.000 2.404 83 Q HA 0.194 4.544 4.340 0.016 0.000 0.262 83 Q C 0.634 176.663 176.000 0.047 0.000 0.846 83 Q CA -0.181 55.635 55.803 0.021 0.000 0.978 83 Q CB 1.767 30.511 28.738 0.011 0.000 1.156 83 Q HN 0.016 8.288 8.270 0.003 0.000 0.548 84 E N 1.236 121.487 120.200 0.085 0.000 2.369 84 E HA 0.154 4.553 4.350 0.081 0.000 0.255 84 E C -1.658 175.059 176.600 0.195 0.000 1.172 84 E CA -0.420 56.067 56.400 0.144 0.000 0.932 84 E CB 1.253 31.087 29.700 0.225 0.000 1.040 84 E HN -0.366 8.035 8.360 0.068 0.000 0.454 85 R N -0.223 120.319 120.500 0.070 0.000 2.629 85 R HA 0.579 5.063 4.340 -0.045 -0.170 0.266 85 R C -1.346 174.733 176.300 -0.368 0.000 1.051 85 R CA -0.612 55.423 56.100 -0.107 0.000 0.895 85 R CB 3.380 33.644 30.300 -0.062 0.000 1.246 85 R HN 0.175 8.462 8.270 0.030 0.000 0.459 86 T N 3.338 117.525 114.554 -0.610 0.000 2.843 86 T HA 0.379 4.517 4.350 -0.354 0.000 0.302 86 T C -2.357 172.126 174.700 -0.361 0.000 1.232 86 T CA -1.421 60.352 62.100 -0.545 0.000 1.009 86 T CB 2.114 70.483 68.868 -0.831 0.000 1.254 86 T HN 0.071 7.936 8.240 -0.625 0.000 0.504 87 S N 0.999 116.566 115.700 -0.222 0.000 2.556 87 S HA 0.752 5.362 4.470 -0.092 -0.196 0.271 87 S C -1.944 172.628 174.600 -0.048 0.000 1.135 87 S CA -1.537 56.600 58.200 -0.105 0.000 0.858 87 S CB 3.373 66.533 63.200 -0.066 0.000 1.114 87 S HN 0.053 8.238 8.310 -0.209 0.000 0.468 88 A N 1.674 124.516 122.820 0.036 0.000 2.429 88 A HA 0.350 4.685 4.320 0.025 0.000 0.289 88 A C -1.172 176.481 177.584 0.115 0.000 1.043 88 A CA -0.120 51.952 52.037 0.058 0.000 0.722 88 A CB 2.946 21.983 19.000 0.061 0.000 1.243 88 A HN 0.338 8.541 8.150 0.087 0.000 0.415 89 T N 7.413 122.015 114.554 0.081 0.000 2.769 89 T HA -0.019 4.599 4.350 0.128 -0.192 0.293 89 T C -0.366 174.396 174.700 0.103 0.000 0.931 89 T CA 1.414 63.572 62.100 0.097 0.000 1.139 89 T CB -0.042 68.859 68.868 0.055 0.000 0.881 89 T HN 0.158 8.427 8.240 0.049 0.000 0.532 90 L N 8.295 129.613 121.223 0.158 0.000 2.397 90 L HA 0.072 4.448 4.340 0.059 0.000 0.271 90 L C -0.587 176.330 176.870 0.079 0.000 1.148 90 L CA -0.413 54.490 54.840 0.105 0.000 0.825 90 L CB 1.260 43.392 42.059 0.121 0.000 1.117 90 L HN -0.277 8.098 8.230 0.242 0.000 0.456 91 T N 9.217 123.796 114.554 0.043 0.000 2.749 91 T HA 0.202 4.576 4.350 0.040 0.000 0.287 91 T C -1.804 172.912 174.700 0.026 0.000 0.970 91 T CA 0.647 62.767 62.100 0.033 0.000 0.980 91 T CB 0.970 69.851 68.868 0.021 0.000 0.924 91 T HN -0.067 8.190 8.240 0.027 0.000 0.456 92 V N 6.781 126.714 119.914 0.031 0.000 2.407 92 V HA 0.479 4.813 4.120 0.017 -0.204 0.291 92 V C -0.753 175.351 176.094 0.017 0.000 1.018 92 V CA -1.199 61.116 62.300 0.025 0.000 0.842 92 V CB 1.549 33.395 31.823 0.038 0.000 0.996 92 V HN 0.436 8.648 8.190 0.036 0.000 0.426 93 R N 7.897 128.403 120.500 0.011 0.000 2.265 93 R HA 0.160 4.503 4.340 0.005 0.000 0.314 93 R C -1.174 175.128 176.300 0.003 0.000 1.053 93 R CA -0.980 55.123 56.100 0.006 0.000 0.931 93 R CB 1.424 31.726 30.300 0.003 0.000 1.024 93 R HN 0.583 8.859 8.270 0.009 0.000 0.457 94 A N 4.853 127.673 122.820 -0.001 0.000 2.425 94 A HA -0.015 4.441 4.320 -0.001 -0.137 0.249 94 A C -0.101 177.473 177.584 -0.017 0.000 1.084 94 A CA -0.431 51.602 52.037 -0.007 0.000 0.781 94 A CB 0.662 19.657 19.000 -0.010 0.000 1.019 94 A HN 0.382 8.531 8.150 -0.001 0.000 0.490 95 L N 2.663 123.875 121.223 -0.019 0.000 2.516 95 L HA -0.049 4.280 4.340 -0.019 0.000 0.288 95 L C -0.914 175.911 176.870 -0.075 0.000 1.246 95 L CA -0.862 53.958 54.840 -0.033 0.000 0.844 95 L CB -0.811 41.235 42.059 -0.023 0.000 1.106 95 L HN -0.254 8.171 8.230 -0.011 -0.202 0.509 96 P HA 0.085 4.437 4.420 -0.114 0.000 0.271 96 P C -0.599 176.540 177.300 -0.267 0.000 1.233 96 P CA -0.279 62.723 63.100 -0.164 0.000 0.764 96 P CB 0.646 32.248 31.700 -0.164 0.000 0.825 97 A N 5.567 128.271 122.820 -0.193 0.000 1.870 97 A HA -0.274 3.948 4.320 -0.164 0.000 0.219 97 A C 0.423 177.817 177.584 -0.318 0.000 1.224 97 A CA 1.787 53.708 52.037 -0.194 0.000 0.650 97 A CB -0.095 18.833 19.000 -0.119 0.000 0.836 97 A HN 0.168 8.237 8.150 -0.136 0.000 0.454 98 R N -3.547 116.758 120.500 -0.324 0.000 2.892 98 R HA 0.177 4.207 4.340 -0.517 0.000 0.265 98 R C -1.470 174.559 176.300 -0.451 0.000 1.025 98 R CA -0.935 54.936 56.100 -0.381 0.000 0.982 98 R CB 1.475 31.698 30.300 -0.129 0.000 1.185 98 R HN -0.450 7.680 8.270 -0.234 0.000 0.484 99 F N 0.629 120.580 119.950 0.001 0.000 2.350 99 F HA 0.134 4.661 4.527 0.001 0.000 0.365 99 F C 0.318 176.118 175.800 0.000 0.000 1.122 99 F CA -1.102 56.899 58.000 0.000 0.000 1.139 99 F CB -0.149 38.851 39.000 0.000 0.000 1.220 99 F HN 0.194 8.497 8.300 0.005 0.000 0.499 100 T N 4.954 119.581 114.554 0.121 0.000 2.872 100 T HA -0.299 4.082 4.350 0.051 0.000 0.292 100 T C 0.975 175.726 174.700 0.087 0.000 1.036 100 T CA 1.186 63.332 62.100 0.076 0.000 1.136 100 T CB 1.212 70.111 68.868 0.052 0.000 1.052 100 T HN 0.147 8.440 8.240 0.089 0.000 0.512 101 E N 5.667 125.903 120.200 0.060 0.000 2.076 101 E HA -0.105 4.280 4.350 0.058 0.000 0.190 101 E C 0.632 177.253 176.600 0.035 0.000 0.979 101 E CA 0.175 56.604 56.400 0.049 0.000 0.807 101 E CB 0.448 30.171 29.700 0.037 0.000 0.761 101 E HN 0.330 8.719 8.360 0.048 0.000 0.454 102 G N -0.481 108.336 108.800 0.030 0.000 2.512 102 G HA2 -0.200 3.773 3.960 0.022 0.000 0.210 102 G HA3 -0.200 3.773 3.960 0.022 0.000 0.210 102 G C -1.166 173.744 174.900 0.016 0.000 1.295 102 G CA -0.552 44.562 45.100 0.022 0.000 0.934 102 G HN -0.229 8.079 8.290 0.030 0.000 0.554 103 S N -0.145 115.563 115.700 0.013 0.000 2.607 103 S HA 0.306 4.782 4.470 0.010 0.000 0.273 103 S C -0.269 174.336 174.600 0.008 0.000 1.148 103 S CA -0.290 57.916 58.200 0.010 0.000 0.833 103 S CB 2.001 65.206 63.200 0.009 0.000 1.130 103 S HN 0.047 8.365 8.310 0.013 0.000 0.470 104 G N 1.216 110.020 108.800 0.006 0.000 2.400 104 G HA2 0.282 4.245 3.960 0.005 0.000 0.333 104 G HA3 0.282 4.245 3.960 0.004 0.000 0.333 104 G C -2.347 172.555 174.900 0.004 0.000 1.143 104 G CA -0.907 44.196 45.100 0.005 0.000 0.914 104 G HN -0.063 8.231 8.290 0.006 0.000 0.480 105 P HA 0.115 4.537 4.420 0.003 0.000 0.271 105 P C -0.679 176.622 177.300 0.002 0.000 1.226 105 P CA -0.324 62.778 63.100 0.003 0.000 0.765 105 P CB 0.729 32.431 31.700 0.002 0.000 0.835 106 S N 3.509 119.210 115.700 0.003 0.000 2.587 106 S HA 0.065 4.536 4.470 0.002 0.000 0.260 106 S C -0.248 174.353 174.600 0.002 0.000 1.353 106 S CA 0.545 58.747 58.200 0.002 0.000 0.995 106 S CB 0.575 63.776 63.200 0.002 0.000 0.912 106 S HN 0.262 8.574 8.310 0.003 0.000 0.568 107 S N -0.547 115.154 115.700 0.002 0.000 2.648 107 S HA 0.424 4.895 4.470 0.001 0.000 0.305 107 S C -0.595 174.005 174.600 0.001 0.000 1.094 107 S CA -0.955 57.245 58.200 0.001 0.000 0.983 107 S CB 1.966 65.167 63.200 0.001 0.000 1.101 107 S HN 0.207 8.518 8.310 0.002 0.000 0.514 108 G N 0.000 108.801 108.800 0.001 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 108 G CA 0.000 45.100 45.100 0.001 0.000 0.502 108 G HN 0.000 8.291 8.290 0.001 0.000 0.925