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 2cq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFFK GAASSVLELT EAELVTAEAV RSVWQRILPK VLEVEDSTDF DATA SEQUENCE FKSGAASVDV VRLVEEVKEL CDGLELENED VYMASTFGDF IQLLVRKLRG DATA SEQUENCE DDEESGPSSG 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 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.553 116.262 115.700 0.014 0.000 2.571 2 S HA 0.124 4.602 4.470 0.013 0.000 0.298 2 S C -0.889 173.721 174.600 0.015 0.000 1.280 2 S CA 1.129 59.338 58.200 0.016 0.000 1.052 2 S CB 0.562 63.775 63.200 0.022 0.000 0.799 2 S HN 0.088 8.408 8.310 0.017 0.000 0.501 3 S N 0.718 116.426 115.700 0.013 0.000 2.599 3 S HA 0.597 5.074 4.470 0.013 0.000 0.287 3 S C -0.867 173.742 174.600 0.015 0.000 1.105 3 S CA 0.185 58.392 58.200 0.012 0.000 0.899 3 S CB 2.445 65.649 63.200 0.006 0.000 1.100 3 S HN 0.406 8.724 8.310 0.013 0.000 0.482 4 G N 1.383 110.192 108.800 0.016 0.000 2.788 4 G HA2 -0.197 3.772 3.960 0.015 0.000 0.686 4 G HA3 -0.197 3.773 3.960 0.016 0.000 0.686 4 G C -1.156 173.758 174.900 0.024 0.000 1.147 4 G CA -0.768 44.343 45.100 0.017 0.000 0.755 4 G HN 0.135 8.433 8.290 0.014 0.000 0.634 5 S N 0.268 115.983 115.700 0.025 0.000 3.441 5 S HA -0.113 4.376 4.470 0.031 0.000 0.521 5 S C -0.862 173.765 174.600 0.044 0.000 0.703 5 S CA 0.080 58.299 58.200 0.032 0.000 1.346 5 S CB 0.266 63.484 63.200 0.030 0.000 1.241 5 S HN -0.046 8.277 8.310 0.022 0.000 0.764 6 S N 2.680 118.409 115.700 0.050 0.000 2.652 6 S HA 0.042 4.555 4.470 0.071 0.000 0.270 6 S C -0.457 174.199 174.600 0.093 0.000 1.243 6 S CA 0.053 58.295 58.200 0.070 0.000 0.999 6 S CB 0.742 63.979 63.200 0.061 0.000 0.973 6 S HN 0.130 8.467 8.310 0.044 0.000 0.544 7 G N 3.873 112.755 108.800 0.137 0.000 3.705 7 G HA2 -0.060 4.002 3.960 0.170 0.000 0.237 7 G HA3 -0.060 3.970 3.960 0.117 0.000 0.237 7 G C -2.011 173.018 174.900 0.215 0.000 3.926 7 G CA -0.030 45.165 45.100 0.158 0.000 0.492 7 G HN 0.144 8.532 8.290 0.163 0.000 0.257 8 F N 1.217 121.222 119.950 0.092 0.000 2.436 8 F HA 0.526 5.103 4.527 0.084 0.000 0.340 8 F C -1.563 174.311 175.800 0.124 0.000 1.113 8 F CA -0.585 57.461 58.000 0.076 0.000 1.022 8 F CB 1.216 40.220 39.000 0.007 0.000 1.128 8 F HN -0.307 8.199 8.300 0.345 0.000 0.466 9 F N 5.897 125.443 119.950 -0.672 0.000 2.652 9 F HA 0.040 4.305 4.527 -0.436 0.000 0.320 9 F C -1.730 173.770 175.800 -0.500 0.000 1.115 9 F CA -0.654 57.059 58.000 -0.478 0.000 1.053 9 F CB 2.687 41.580 39.000 -0.178 0.000 1.297 9 F HN -0.169 7.755 8.300 -0.627 0.000 0.471 10 K N 3.724 124.035 120.400 -0.148 0.000 2.569 10 K HA -0.111 4.081 4.320 -0.212 0.000 0.280 10 K C -0.726 175.869 176.600 -0.008 0.000 0.984 10 K CA 0.537 56.770 56.287 -0.090 0.000 1.064 10 K CB 0.164 32.659 32.500 -0.008 0.000 0.866 10 K HN 0.085 8.202 8.250 -0.220 0.000 0.492 11 G N 0.588 109.357 108.800 -0.052 0.000 2.046 11 G HA2 -0.155 3.789 3.960 -0.025 0.000 0.180 11 G HA3 -0.155 3.781 3.960 -0.039 0.000 0.180 11 G C -1.721 173.155 174.900 -0.041 0.000 1.990 11 G CA -0.639 44.438 45.100 -0.038 0.000 0.997 11 G HN -0.051 8.196 8.290 -0.071 0.000 0.592 12 A N 3.666 126.469 122.820 -0.029 0.000 2.273 12 A HA 0.428 4.735 4.320 -0.023 0.000 0.320 12 A C -0.233 177.339 177.584 -0.019 0.000 1.358 12 A CA -0.524 51.500 52.037 -0.021 0.000 0.910 12 A CB -0.101 18.891 19.000 -0.014 0.000 1.159 12 A HN 0.178 8.314 8.150 -0.024 0.000 0.526 13 A N 4.608 127.417 122.820 -0.019 0.000 2.089 13 A HA -0.204 4.106 4.320 -0.017 0.000 0.260 13 A C -1.404 176.166 177.584 -0.023 0.000 1.378 13 A CA 0.418 52.444 52.037 -0.018 0.000 0.714 13 A CB -1.019 17.972 19.000 -0.016 0.000 1.180 13 A HN 0.447 8.586 8.150 -0.018 0.000 0.304 14 S N 1.322 117.007 115.700 -0.026 0.000 2.740 14 S HA 0.052 4.504 4.470 -0.030 0.000 0.300 14 S C -0.737 173.845 174.600 -0.030 0.000 1.147 14 S CA -0.595 57.586 58.200 -0.031 0.000 0.871 14 S CB 2.042 65.219 63.200 -0.038 0.000 1.173 14 S HN -0.579 7.716 8.310 -0.025 0.000 0.510 15 S N 0.594 116.274 115.700 -0.033 0.000 3.098 15 S HA -0.251 4.200 4.470 -0.032 0.000 0.805 15 S C -1.385 173.199 174.600 -0.027 0.000 0.883 15 S CA 0.279 58.461 58.200 -0.030 0.000 1.384 15 S CB 0.276 63.459 63.200 -0.028 0.000 1.040 15 S HN 0.212 8.500 8.310 -0.037 0.000 0.525 16 V N 0.840 120.737 119.914 -0.028 0.000 3.718 16 V HA -0.293 3.806 4.120 -0.035 0.000 0.530 16 V C -1.471 174.602 176.094 -0.034 0.000 0.682 16 V CA 0.758 63.039 62.300 -0.031 0.000 2.090 16 V CB 0.430 32.239 31.823 -0.024 0.000 2.494 16 V HN -0.035 8.138 8.190 -0.029 0.000 0.517 17 L N 3.411 124.609 121.223 -0.042 0.000 2.421 17 L HA 0.133 4.450 4.340 -0.038 0.000 0.263 17 L C -0.419 176.429 176.870 -0.037 0.000 1.122 17 L CA -0.473 54.342 54.840 -0.043 0.000 0.804 17 L CB 0.760 42.787 42.059 -0.054 0.000 1.150 17 L HN 0.103 8.303 8.230 -0.049 0.000 0.457 18 E N 1.198 121.379 120.200 -0.032 0.000 2.109 18 E HA 0.164 4.500 4.350 -0.023 0.000 0.278 18 E C -0.853 175.731 176.600 -0.027 0.000 0.954 18 E CA -0.959 55.426 56.400 -0.025 0.000 0.779 18 E CB 0.556 30.244 29.700 -0.020 0.000 1.093 18 E HN 0.135 8.475 8.360 -0.032 0.000 0.401 19 L N 4.422 125.630 121.223 -0.026 0.000 2.367 19 L HA -0.077 4.402 4.340 -0.033 -0.159 0.215 19 L C 0.782 177.641 176.870 -0.018 0.000 1.197 19 L CA 0.430 55.255 54.840 -0.025 0.000 0.836 19 L CB 0.170 42.217 42.059 -0.020 0.000 1.242 19 L HN 0.378 8.595 8.230 -0.023 0.000 0.553 20 T N -7.187 107.357 114.554 -0.016 0.000 2.843 20 T HA 0.190 4.534 4.350 -0.010 0.000 0.302 20 T C 0.271 174.966 174.700 -0.008 0.000 1.232 20 T CA -1.942 60.150 62.100 -0.012 0.000 1.009 20 T CB 2.423 71.282 68.868 -0.014 0.000 1.254 20 T HN -0.395 7.920 8.240 -0.016 -0.084 0.504 21 E N 1.920 122.117 120.200 -0.006 0.000 2.208 21 E HA -0.455 3.894 4.350 -0.002 0.000 0.202 21 E C 0.719 177.318 176.600 -0.003 0.000 1.014 21 E CA 4.073 60.471 56.400 -0.004 0.000 0.819 21 E CB -0.174 29.524 29.700 -0.003 0.000 0.735 21 E HN 0.747 9.103 8.360 -0.006 0.000 0.469 22 A N -1.340 121.477 122.820 -0.005 0.000 1.884 22 A HA -0.015 4.304 4.320 -0.002 0.000 0.212 22 A C 1.961 179.542 177.584 -0.005 0.000 1.265 22 A CA 2.065 54.099 52.037 -0.004 0.000 0.626 22 A CB -0.302 18.694 19.000 -0.006 0.000 0.943 22 A HN -0.704 7.421 8.150 -0.007 0.020 0.466 23 E N 0.272 120.466 120.200 -0.011 0.000 2.136 23 E HA -0.449 3.890 4.350 -0.017 0.000 0.202 23 E C 2.434 179.029 176.600 -0.009 0.000 1.019 23 E CA 3.163 59.553 56.400 -0.016 0.000 0.819 23 E CB -0.152 29.532 29.700 -0.026 0.000 0.739 23 E HN -0.288 8.064 8.360 -0.013 0.000 0.458 24 L N -1.579 119.641 121.223 -0.005 0.000 2.021 24 L HA -0.418 3.926 4.340 0.006 0.000 0.215 24 L C 2.115 178.993 176.870 0.013 0.000 1.074 24 L CA 3.288 58.130 54.840 0.004 0.000 0.760 24 L CB -0.344 41.717 42.059 0.003 0.000 0.889 24 L HN 0.829 8.921 8.230 -0.007 0.135 0.433 25 V N -1.290 118.630 119.914 0.010 0.000 2.255 25 V HA -0.608 3.521 4.120 0.015 0.000 0.247 25 V C 2.105 178.212 176.094 0.022 0.000 1.051 25 V CA 4.252 66.561 62.300 0.014 0.000 1.018 25 V CB -0.471 31.358 31.823 0.009 0.000 0.641 25 V HN -0.258 7.851 8.190 0.005 0.084 0.445 26 T N 1.566 116.129 114.554 0.016 0.000 2.684 26 T HA -0.479 3.887 4.350 0.026 0.000 0.267 26 T C 1.643 176.363 174.700 0.034 0.000 1.036 26 T CA 5.380 67.492 62.100 0.020 0.000 1.148 26 T CB -0.168 68.703 68.868 0.004 0.000 0.863 26 T HN -0.318 7.864 8.240 0.007 0.063 0.436 27 A N -0.775 122.060 122.820 0.025 0.000 1.978 27 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 27 A C 2.000 179.671 177.584 0.146 0.000 1.170 27 A CA 3.123 55.188 52.037 0.045 0.000 0.636 27 A CB -0.978 18.034 19.000 0.020 0.000 0.810 27 A HN 0.709 8.677 8.150 0.011 0.188 0.448 28 E N -1.784 118.470 120.200 0.089 0.000 2.158 28 E HA -0.338 4.060 4.350 0.080 0.000 0.191 28 E C 1.924 178.564 176.600 0.067 0.000 0.982 28 E CA 2.729 59.170 56.400 0.070 0.000 0.823 28 E CB -0.029 29.690 29.700 0.031 0.000 0.766 28 E HN -0.383 7.868 8.360 0.056 0.143 0.468 29 A N 0.212 123.073 122.820 0.068 0.000 1.898 29 A HA -0.176 4.178 4.320 0.056 0.000 0.216 29 A C 2.348 179.995 177.584 0.105 0.000 1.181 29 A CA 3.046 55.125 52.037 0.069 0.000 0.620 29 A CB -0.639 18.395 19.000 0.056 0.000 0.819 29 A HN -0.131 7.935 8.150 0.060 0.120 0.442 30 V N -1.042 118.953 119.914 0.135 0.000 2.427 30 V HA -0.586 3.653 4.120 0.197 0.000 0.248 30 V C 1.511 177.744 176.094 0.231 0.000 1.051 30 V CA 4.748 67.163 62.300 0.192 0.000 1.048 30 V CB -0.097 31.826 31.823 0.167 0.000 0.666 30 V HN 0.011 8.272 8.190 0.119 0.000 0.456 31 R N -0.910 119.712 120.500 0.203 0.000 2.091 31 R HA -0.432 3.760 4.340 -0.247 0.000 0.238 31 R C 1.928 178.236 176.300 0.013 0.000 1.136 31 R CA 3.612 59.671 56.100 -0.070 0.000 0.959 31 R CB -0.448 29.695 30.300 -0.262 0.000 0.856 31 R HN -0.561 7.757 8.270 0.224 0.086 0.437 32 S N -1.621 114.113 115.700 0.056 0.000 2.400 32 S HA -0.250 4.240 4.470 0.034 0.000 0.232 32 S C 1.934 176.610 174.600 0.126 0.000 1.025 32 S CA 3.724 61.964 58.200 0.066 0.000 0.993 32 S CB -0.367 62.865 63.200 0.055 0.000 0.808 32 S HN -0.441 7.823 8.310 0.061 0.082 0.478 33 V N 2.426 122.456 119.914 0.193 0.000 2.261 33 V HA -0.360 3.855 4.120 0.158 0.000 0.246 33 V C 2.491 178.768 176.094 0.304 0.000 1.047 33 V CA 3.828 66.270 62.300 0.236 0.000 1.015 33 V CB -0.925 31.061 31.823 0.271 0.000 0.642 33 V HN -0.440 7.743 8.190 0.197 0.125 0.446 34 W N -1.268 120.064 121.300 0.053 0.000 2.315 34 W HA -0.407 4.354 4.660 0.168 0.000 0.323 34 W C 2.422 178.953 176.519 0.020 0.000 1.233 34 W CA 3.792 61.183 57.345 0.076 0.000 1.267 34 W CB -1.462 28.034 29.460 0.060 0.000 1.160 34 W HN -0.563 8.054 8.180 0.728 0.000 0.474 35 Q N -2.190 117.742 119.800 0.219 0.000 1.998 35 Q HA -0.473 3.917 4.340 0.082 0.000 0.209 35 Q C 2.574 178.618 176.000 0.073 0.000 1.002 35 Q CA 3.465 59.324 55.803 0.094 0.000 0.858 35 Q CB -0.480 28.280 28.738 0.035 0.000 0.932 35 Q HN -0.021 8.372 8.270 0.205 0.000 0.416 36 R N -2.719 117.828 120.500 0.078 0.000 2.113 36 R HA -0.314 4.049 4.340 0.039 0.000 0.244 36 R C 2.637 178.964 176.300 0.045 0.000 1.142 36 R CA 2.649 58.782 56.100 0.056 0.000 0.953 36 R CB 0.022 30.360 30.300 0.062 0.000 0.860 36 R HN 0.042 8.247 8.270 0.093 0.122 0.438 37 I N -1.949 118.658 120.570 0.061 0.000 2.086 37 I HA -0.289 3.891 4.170 0.018 0.000 0.233 37 I C 0.712 176.820 176.117 -0.015 0.000 1.060 37 I CA 2.803 64.117 61.300 0.024 0.000 1.326 37 I CB 0.636 38.657 38.000 0.035 0.000 1.067 37 I HN -0.082 8.008 8.210 0.101 0.180 0.398 38 L N -1.026 120.183 121.223 -0.023 0.000 2.597 38 L HA -0.076 4.211 4.340 -0.089 0.000 0.271 38 L C -1.304 175.557 176.870 -0.015 0.000 1.157 38 L CA -0.616 54.195 54.840 -0.048 0.000 0.928 38 L CB -1.068 40.963 42.059 -0.047 0.000 1.216 38 L HN 0.077 8.218 8.230 0.009 0.094 0.481 39 P HA -0.102 4.314 4.420 -0.006 0.000 0.209 39 P C 1.188 178.480 177.300 -0.012 0.000 1.201 39 P CA 0.981 64.073 63.100 -0.014 0.000 0.911 39 P CB 0.399 32.089 31.700 -0.018 0.000 0.758 40 K N -1.361 119.028 120.400 -0.018 0.000 2.107 40 K HA -0.287 4.026 4.320 -0.012 0.000 0.211 40 K C -0.235 176.360 176.600 -0.009 0.000 1.049 40 K CA 1.855 58.133 56.287 -0.014 0.000 0.927 40 K CB -0.877 31.613 32.500 -0.018 0.000 0.714 40 K HN 0.096 8.331 8.250 -0.024 0.000 0.452 41 V N -0.419 119.490 119.914 -0.008 0.000 2.452 41 V HA -0.225 3.896 4.120 0.002 0.000 0.286 41 V C 0.233 176.327 176.094 -0.000 0.000 0.995 41 V CA 0.702 63.003 62.300 0.002 0.000 1.116 41 V CB -0.184 31.648 31.823 0.016 0.000 0.954 41 V HN -0.383 7.798 8.190 -0.016 0.000 0.473 42 L N 3.340 124.560 121.223 -0.005 0.000 2.307 42 L HA -0.030 4.306 4.340 -0.008 0.000 0.211 42 L C -0.066 176.793 176.870 -0.019 0.000 1.099 42 L CA 0.803 55.638 54.840 -0.010 0.000 0.816 42 L CB 1.083 43.136 42.059 -0.010 0.000 0.952 42 L HN 0.092 8.320 8.230 -0.004 0.000 0.455 43 E N -4.519 115.667 120.200 -0.023 0.000 2.356 43 E HA 0.173 4.670 4.350 -0.058 -0.182 0.275 43 E C -2.382 174.181 176.600 -0.061 0.000 0.904 43 E CA -2.060 54.311 56.400 -0.049 0.000 0.757 43 E CB 3.220 32.891 29.700 -0.049 0.000 1.232 43 E HN -0.590 7.761 8.360 -0.014 0.000 0.442 44 V N 3.571 123.403 119.914 -0.137 0.000 2.326 44 V HA 0.164 4.234 4.120 -0.084 0.000 0.281 44 V C -1.237 174.646 176.094 -0.350 0.000 1.015 44 V CA -1.092 61.079 62.300 -0.216 0.000 0.823 44 V CB 0.821 32.467 31.823 -0.295 0.000 1.009 44 V HN 0.403 8.492 8.190 -0.170 0.000 0.436 45 E N 7.985 128.068 120.200 -0.195 0.000 2.284 45 E HA 0.130 4.360 4.350 -0.201 0.000 0.255 45 E C -0.608 175.954 176.600 -0.064 0.000 1.052 45 E CA -1.828 54.486 56.400 -0.143 0.000 0.904 45 E CB 1.751 31.422 29.700 -0.048 0.000 1.217 45 E HN -0.703 7.604 8.360 -0.089 0.000 0.438 46 D N -1.361 119.063 120.400 0.040 0.000 2.378 46 D HA -0.107 4.782 4.640 0.294 -0.072 0.227 46 D C 0.592 176.961 176.300 0.115 0.000 1.012 46 D CA 2.210 56.298 54.000 0.146 0.000 0.905 46 D CB -0.332 40.535 40.800 0.111 0.000 0.895 46 D HN 0.391 8.772 8.370 0.018 0.000 0.532 47 S N -5.021 110.730 115.700 0.085 0.000 2.523 47 S HA -0.041 4.489 4.470 0.100 0.000 0.217 47 S C -0.328 174.344 174.600 0.120 0.000 0.996 47 S CA -0.265 57.990 58.200 0.091 0.000 0.921 47 S CB 0.118 63.355 63.200 0.061 0.000 0.829 47 S HN -0.399 7.868 8.310 0.054 0.075 0.495 48 T N 6.259 120.894 114.554 0.134 0.000 2.799 48 T HA -0.107 4.327 4.350 0.140 0.000 0.296 48 T C -1.674 173.218 174.700 0.321 0.000 0.947 48 T CA 2.126 64.337 62.100 0.185 0.000 1.141 48 T CB 0.689 69.649 68.868 0.154 0.000 0.891 48 T HN -0.610 7.508 8.240 0.101 0.183 0.533 49 D N 8.102 128.646 120.400 0.240 0.000 2.277 49 D HA 0.009 4.913 4.640 0.285 -0.093 0.249 49 D C 0.433 176.815 176.300 0.136 0.000 1.134 49 D CA 0.349 54.483 54.000 0.224 0.000 0.863 49 D CB 1.629 42.535 40.800 0.177 0.000 1.143 49 D HN 0.429 8.902 8.370 0.171 0.000 0.458 50 F N 7.291 127.102 119.950 -0.231 0.000 2.307 50 F HA -0.307 3.829 4.527 -0.652 0.000 0.301 50 F C -0.756 174.807 175.800 -0.395 0.000 1.076 50 F CA 3.138 60.723 58.000 -0.692 0.000 1.383 50 F CB 0.378 38.606 39.000 -1.288 0.000 1.055 50 F HN 1.094 9.309 8.300 0.111 0.151 0.526 51 F N -4.135 115.774 119.950 -0.067 0.000 2.202 51 F HA -0.078 4.301 4.527 -0.247 0.000 0.279 51 F C 2.111 177.849 175.800 -0.104 0.000 1.077 51 F CA 1.018 58.949 58.000 -0.116 0.000 1.193 51 F CB -0.613 38.393 39.000 0.010 0.000 1.090 51 F HN -0.839 7.489 8.300 -0.131 -0.107 0.516 52 K N -0.352 120.162 120.400 0.190 0.000 2.077 52 K HA -0.453 3.916 4.320 0.082 0.000 0.213 52 K C 2.037 178.655 176.600 0.030 0.000 1.051 52 K CA 2.894 59.239 56.287 0.095 0.000 0.929 52 K CB -0.355 32.206 32.500 0.103 0.000 0.715 52 K HN -0.215 8.196 8.250 0.268 0.000 0.451 53 S N -2.767 112.937 115.700 0.007 0.000 2.460 53 S HA -0.308 4.163 4.470 0.001 0.000 0.241 53 S C 0.536 175.098 174.600 -0.064 0.000 1.051 53 S CA 3.098 61.279 58.200 -0.031 0.000 1.223 53 S CB 0.505 63.666 63.200 -0.065 0.000 1.160 53 S HN -0.033 8.297 8.310 0.025 -0.005 0.424 54 G N -3.575 105.146 108.800 -0.132 0.000 4.445 54 G HA2 0.017 3.925 3.960 -0.086 0.000 0.228 54 G HA3 0.017 3.918 3.960 -0.098 0.000 0.228 54 G C -2.243 172.536 174.900 -0.202 0.000 2.381 54 G CA -0.473 44.553 45.100 -0.124 0.000 0.984 54 G HN -0.383 7.778 8.290 -0.216 0.000 0.427 55 A N -0.582 122.049 122.820 -0.315 0.000 2.303 55 A HA 0.267 4.492 4.320 -0.384 -0.135 0.317 55 A C -1.197 176.266 177.584 -0.201 0.000 1.149 55 A CA -0.952 50.815 52.037 -0.451 0.000 0.822 55 A CB 1.694 19.965 19.000 -1.215 0.000 1.131 55 A HN -0.767 7.204 8.150 -0.297 0.000 0.493 56 A N 0.662 123.402 122.820 -0.134 0.000 2.806 56 A HA 0.490 4.782 4.320 -0.046 0.000 0.254 56 A C 0.086 177.692 177.584 0.036 0.000 1.437 56 A CA -1.136 50.875 52.037 -0.043 0.000 0.903 56 A CB 1.101 20.080 19.000 -0.036 0.000 1.609 56 A HN 0.032 8.458 8.150 -0.152 -0.367 0.505 57 S N -2.713 113.012 115.700 0.043 0.000 2.562 57 S HA -0.043 4.522 4.470 0.157 0.000 0.221 57 S C 1.167 175.842 174.600 0.125 0.000 0.975 57 S CA 2.116 60.375 58.200 0.098 0.000 0.918 57 S CB -0.120 63.108 63.200 0.045 0.000 0.772 57 S HN 0.176 8.493 8.310 0.012 0.000 0.531 58 V N -1.572 118.392 119.914 0.084 0.000 2.575 58 V HA 0.161 4.333 4.120 0.086 0.000 0.242 58 V C 0.516 176.674 176.094 0.106 0.000 1.045 58 V CA 2.709 65.056 62.300 0.079 0.000 1.065 58 V CB -0.212 31.637 31.823 0.042 0.000 0.717 58 V HN -0.307 7.857 8.190 0.051 0.057 0.467 59 D N 1.171 121.631 120.400 0.099 0.000 2.190 59 D HA -0.272 4.435 4.640 0.112 0.000 0.200 59 D C 2.402 178.917 176.300 0.358 0.000 0.992 59 D CA 4.007 58.101 54.000 0.157 0.000 0.854 59 D CB -0.860 39.911 40.800 -0.048 0.000 0.936 59 D HN 0.262 8.661 8.370 0.049 0.000 0.462 60 V N -0.750 119.401 119.914 0.394 0.000 2.282 60 V HA -0.417 3.928 4.120 0.375 0.000 0.249 60 V C 1.832 177.994 176.094 0.113 0.000 1.057 60 V CA 3.845 66.352 62.300 0.345 0.000 1.032 60 V CB -0.755 31.337 31.823 0.449 0.000 0.645 60 V HN -0.653 7.726 8.190 0.333 0.010 0.447 61 V N -0.899 119.084 119.914 0.116 0.000 2.453 61 V HA -0.535 3.603 4.120 0.031 0.000 0.247 61 V C 2.122 178.246 176.094 0.050 0.000 1.048 61 V CA 3.876 66.212 62.300 0.060 0.000 1.049 61 V CB -0.579 31.283 31.823 0.064 0.000 0.672 61 V HN -0.501 7.695 8.190 0.147 0.083 0.457 62 R N 0.683 121.227 120.500 0.072 0.000 2.070 62 R HA -0.338 4.033 4.340 0.050 0.000 0.233 62 R C 2.323 178.650 176.300 0.045 0.000 1.137 62 R CA 3.917 60.055 56.100 0.062 0.000 0.945 62 R CB -0.086 30.259 30.300 0.075 0.000 0.845 62 R HN 0.020 8.160 8.270 0.100 0.190 0.430 63 L N -0.514 120.721 121.223 0.019 0.000 2.012 63 L HA -0.305 4.024 4.340 -0.019 0.000 0.210 63 L C 1.289 178.147 176.870 -0.020 0.000 1.073 63 L CA 3.473 58.257 54.840 -0.094 0.000 0.748 63 L CB -0.349 41.380 42.059 -0.548 0.000 0.891 63 L HN 0.733 8.883 8.230 0.076 0.126 0.431 64 V N -0.793 119.109 119.914 -0.020 0.000 2.343 64 V HA -0.601 3.572 4.120 0.088 0.000 0.247 64 V C 2.135 178.250 176.094 0.036 0.000 1.051 64 V CA 5.304 67.622 62.300 0.029 0.000 1.036 64 V CB -0.317 31.501 31.823 -0.009 0.000 0.654 64 V HN -0.348 7.813 8.190 -0.049 0.000 0.451 65 E N -0.875 119.343 120.200 0.029 0.000 2.072 65 E HA -0.420 3.944 4.350 0.025 0.000 0.191 65 E C 2.492 179.117 176.600 0.041 0.000 0.985 65 E CA 3.324 59.742 56.400 0.031 0.000 0.801 65 E CB -0.329 29.389 29.700 0.031 0.000 0.750 65 E HN 0.460 8.628 8.360 0.026 0.208 0.452 66 E N -0.482 119.749 120.200 0.052 0.000 2.017 66 E HA -0.274 4.109 4.350 0.054 0.000 0.193 66 E C 3.026 179.671 176.600 0.075 0.000 0.997 66 E CA 3.097 59.536 56.400 0.064 0.000 0.804 66 E CB 0.131 29.878 29.700 0.079 0.000 0.757 66 E HN 0.486 8.676 8.360 0.049 0.199 0.448 67 V N -0.563 119.410 119.914 0.100 0.000 2.688 67 V HA -0.504 3.686 4.120 0.115 0.000 0.256 67 V C 1.464 177.597 176.094 0.066 0.000 1.084 67 V CA 4.282 66.650 62.300 0.114 0.000 1.103 67 V CB -0.468 31.473 31.823 0.197 0.000 0.688 67 V HN 0.500 8.648 8.190 0.107 0.106 0.480 68 K N -0.453 119.977 120.400 0.050 0.000 2.057 68 K HA -0.333 4.066 4.320 0.018 -0.068 0.207 68 K C 2.510 179.125 176.600 0.024 0.000 1.049 68 K CA 3.765 60.069 56.287 0.027 0.000 0.931 68 K CB -0.369 32.143 32.500 0.020 0.000 0.714 68 K HN -0.323 7.799 8.250 0.054 0.160 0.440 69 E N -1.766 118.453 120.200 0.031 0.000 2.274 69 E HA -0.214 4.148 4.350 0.021 0.000 0.194 69 E C 1.650 178.266 176.600 0.027 0.000 0.996 69 E CA 2.364 58.780 56.400 0.027 0.000 0.840 69 E CB -0.425 29.293 29.700 0.030 0.000 0.772 69 E HN -0.486 7.796 8.360 0.038 0.101 0.491 70 L N -1.036 120.209 121.223 0.036 0.000 2.027 70 L HA -0.242 4.118 4.340 0.033 0.000 0.206 70 L C 1.829 178.711 176.870 0.020 0.000 1.074 70 L CA 2.489 57.349 54.840 0.034 0.000 0.745 70 L CB 0.491 42.581 42.059 0.050 0.000 0.898 70 L HN -0.504 7.589 8.230 0.044 0.163 0.433 71 C N -3.246 116.063 119.300 0.014 0.000 2.791 71 C HA 0.011 4.472 4.460 0.001 0.000 0.270 71 C C -0.998 173.993 174.990 0.001 0.000 1.257 71 C CA -0.300 58.719 59.018 0.002 0.000 1.699 71 C CB 0.386 28.121 27.740 -0.009 0.000 1.904 71 C HN -0.333 7.908 8.230 0.019 0.000 0.603 72 D N 0.458 120.862 120.400 0.007 0.000 2.990 72 D HA -0.322 4.329 4.640 0.010 -0.006 0.245 72 D C -0.319 175.982 176.300 0.002 0.000 1.120 72 D CA 0.848 54.851 54.000 0.006 0.000 0.838 72 D CB -1.231 39.572 40.800 0.004 0.000 1.000 72 D HN -0.288 7.917 8.370 0.013 0.173 0.420 73 G N -0.600 108.201 108.800 0.002 0.000 2.288 73 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.205 73 G HA3 -0.469 3.489 3.960 -0.003 0.000 0.205 73 G C -1.075 173.820 174.900 -0.009 0.000 1.071 73 G CA -0.360 44.739 45.100 -0.002 0.000 0.788 73 G HN 0.473 8.623 8.290 0.007 0.145 0.491 74 L N -0.966 120.252 121.223 -0.008 0.000 2.540 74 L HA 0.014 4.339 4.340 -0.026 0.000 0.276 74 L C 0.562 177.414 176.870 -0.030 0.000 1.212 74 L CA 0.016 54.844 54.840 -0.021 0.000 0.893 74 L CB 0.947 42.995 42.059 -0.017 0.000 1.138 74 L HN -0.894 7.229 8.230 -0.000 0.107 0.491 75 E N 7.537 127.713 120.200 -0.041 0.000 2.614 75 E HA -0.200 4.129 4.350 -0.035 0.000 0.321 75 E C -1.416 175.146 176.600 -0.062 0.000 1.354 75 E CA 0.438 56.811 56.400 -0.045 0.000 1.469 75 E CB -1.544 28.130 29.700 -0.044 0.000 1.197 75 E HN 0.401 8.735 8.360 -0.043 0.000 0.497 76 L N -0.068 121.120 121.223 -0.058 0.000 2.332 76 L HA 0.228 4.505 4.340 -0.104 0.000 0.269 76 L C -1.610 175.218 176.870 -0.070 0.000 1.016 76 L CA -1.328 53.466 54.840 -0.077 0.000 0.809 76 L CB 2.690 44.709 42.059 -0.066 0.000 1.280 76 L HN -0.317 7.830 8.230 -0.042 0.059 0.447 77 E N 0.094 120.236 120.200 -0.096 0.000 2.390 77 E HA 0.264 4.563 4.350 -0.085 0.000 0.277 77 E C -1.104 175.371 176.600 -0.207 0.000 0.939 77 E CA -2.012 54.322 56.400 -0.112 0.000 0.769 77 E CB 2.950 32.597 29.700 -0.088 0.000 1.251 77 E HN -0.180 8.111 8.360 -0.116 0.000 0.450 78 N N 0.932 119.473 118.700 -0.265 0.000 2.182 78 N HA -0.488 3.982 4.740 -0.451 0.000 0.192 78 N C 1.695 176.512 175.510 -1.154 0.000 1.007 78 N CA 3.815 56.500 53.050 -0.607 0.000 0.873 78 N CB -0.067 38.158 38.487 -0.436 0.000 0.998 78 N HN 0.520 8.802 8.380 -0.163 0.000 0.436 79 E N -0.551 119.307 120.200 -0.569 0.000 2.058 79 E HA -0.405 3.840 4.350 -0.175 0.000 0.194 79 E C 1.835 178.334 176.600 -0.168 0.000 0.997 79 E CA 3.319 59.558 56.400 -0.268 0.000 0.801 79 E CB -0.419 29.257 29.700 -0.039 0.000 0.746 79 E HN 0.355 8.515 8.360 -0.310 0.014 0.450 80 D N -1.518 118.784 120.400 -0.163 0.000 2.133 80 D HA -0.340 4.253 4.640 -0.077 0.000 0.192 80 D C 2.037 178.331 176.300 -0.011 0.000 1.001 80 D CA 3.863 57.801 54.000 -0.103 0.000 0.844 80 D CB -0.822 39.883 40.800 -0.157 0.000 0.944 80 D HN 0.077 8.249 8.370 -0.180 0.090 0.447 81 V N 0.789 120.669 119.914 -0.057 0.000 2.295 81 V HA -0.348 3.852 4.120 0.134 0.000 0.246 81 V C 2.443 178.738 176.094 0.334 0.000 1.049 81 V CA 2.295 64.629 62.300 0.057 0.000 1.024 81 V CB -0.728 31.055 31.823 -0.068 0.000 0.648 81 V HN -0.813 7.182 8.190 -0.208 0.070 0.447 82 Y N -3.992 116.490 120.300 0.304 0.000 2.483 82 Y HA -0.294 4.646 4.550 0.651 0.000 0.291 82 Y C 2.013 178.072 175.900 0.265 0.000 1.143 82 Y CA 0.781 59.101 58.100 0.366 0.000 1.289 82 Y CB -1.070 37.510 38.460 0.200 0.000 0.983 82 Y HN -0.190 7.912 8.280 -0.182 0.069 0.556 83 M N -2.053 117.731 119.600 0.306 0.000 2.412 83 M HA -0.009 4.594 4.480 0.205 0.000 0.263 83 M C 0.274 176.682 176.300 0.180 0.000 1.122 83 M CA -0.437 54.980 55.300 0.195 0.000 1.179 83 M CB 1.550 34.209 32.600 0.098 0.000 1.335 83 M HN -0.317 7.915 8.290 0.223 0.192 0.465 84 A N -0.630 122.297 122.820 0.179 0.000 2.644 84 A HA 0.375 4.798 4.320 0.172 0.000 0.343 84 A C -0.705 177.022 177.584 0.238 0.000 1.324 84 A CA -1.310 50.847 52.037 0.200 0.000 0.846 84 A CB -0.627 18.467 19.000 0.157 0.000 1.128 84 A HN 0.462 8.597 8.150 0.173 0.118 0.484 85 S N 1.703 117.495 115.700 0.153 0.000 2.387 85 S HA -0.161 4.122 4.470 -0.444 -0.079 0.226 85 S C 0.132 174.838 174.600 0.177 0.000 1.026 85 S CA 2.156 60.291 58.200 -0.108 0.000 0.972 85 S CB 0.381 63.539 63.200 -0.070 0.000 0.814 85 S HN 0.208 8.640 8.310 0.203 0.000 0.477 86 T N -0.467 114.260 114.554 0.287 0.000 2.913 86 T HA 0.334 5.202 4.350 0.467 -0.238 0.297 86 T C 0.731 175.685 174.700 0.423 0.000 1.029 86 T CA -1.371 60.954 62.100 0.375 0.000 1.104 86 T CB 1.725 70.728 68.868 0.225 0.000 0.964 86 T HN -0.865 7.511 8.240 0.227 0.000 0.532 87 F N 6.092 126.052 119.950 0.016 0.000 2.069 87 F HA -0.394 3.487 4.527 -1.077 0.000 0.298 87 F C 1.218 176.903 175.800 -0.191 0.000 1.113 87 F CA 4.818 62.431 58.000 -0.645 0.000 1.214 87 F CB 0.192 38.622 39.000 -0.950 0.000 0.978 87 F HN 0.199 8.726 8.300 0.378 0.000 0.474 88 G N -3.202 105.635 108.800 0.061 0.000 2.599 88 G HA2 -0.530 3.649 3.960 -0.010 0.000 0.219 88 G HA3 -0.530 3.599 3.960 0.062 -0.132 0.219 88 G C 1.146 176.010 174.900 -0.060 0.000 1.193 88 G CA 2.746 47.849 45.100 0.004 0.000 0.778 88 G HN -0.358 7.943 8.290 0.197 0.107 0.589 89 D N 1.674 122.085 120.400 0.018 0.000 2.084 89 D HA -0.258 4.376 4.640 -0.010 0.000 0.194 89 D C 1.683 177.975 176.300 -0.013 0.000 0.990 89 D CA 2.983 56.994 54.000 0.018 0.000 0.826 89 D CB -0.106 40.740 40.800 0.077 0.000 0.971 89 D HN -0.486 7.928 8.370 0.074 0.000 0.453 90 F N 1.696 121.574 119.950 -0.120 0.000 2.043 90 F HA -0.546 3.932 4.527 -0.082 0.000 0.297 90 F C 1.867 177.503 175.800 -0.274 0.000 1.118 90 F CA 3.635 61.546 58.000 -0.148 0.000 1.202 90 F CB 0.115 39.078 39.000 -0.062 0.000 0.965 90 F HN 0.215 8.545 8.300 0.232 0.109 0.482 91 I N -1.697 118.724 120.570 -0.248 0.000 2.091 91 I HA -0.680 3.287 4.170 -0.338 0.000 0.240 91 I C 2.045 177.996 176.117 -0.276 0.000 1.046 91 I CA 3.779 64.856 61.300 -0.373 0.000 1.306 91 I CB -1.628 36.046 38.000 -0.544 0.000 1.018 91 I HN 0.885 8.760 8.210 -0.359 0.119 0.404 92 Q N -1.700 117.975 119.800 -0.208 0.000 2.096 92 Q HA -0.401 3.857 4.340 -0.137 0.000 0.208 92 Q C 2.897 178.785 176.000 -0.186 0.000 0.993 92 Q CA 3.073 58.782 55.803 -0.157 0.000 0.862 92 Q CB -0.730 27.943 28.738 -0.107 0.000 0.915 92 Q HN -0.468 7.690 8.270 -0.187 0.000 0.416 93 L N -0.868 120.209 121.223 -0.243 0.000 2.017 93 L HA -0.280 3.942 4.340 -0.198 0.000 0.208 93 L C 1.641 178.310 176.870 -0.336 0.000 1.073 93 L CA 3.092 57.764 54.840 -0.280 0.000 0.745 93 L CB -0.115 41.750 42.059 -0.323 0.000 0.894 93 L HN -0.480 7.523 8.230 -0.248 0.079 0.432 94 L N -0.813 120.124 121.223 -0.477 0.000 1.955 94 L HA -0.370 3.727 4.340 -0.406 0.000 0.213 94 L C 1.725 178.461 176.870 -0.222 0.000 1.072 94 L CA 3.437 58.037 54.840 -0.400 0.000 0.755 94 L CB -0.447 41.361 42.059 -0.418 0.000 0.888 94 L HN 0.421 8.107 8.230 -0.594 0.188 0.432 95 V N -1.121 118.679 119.914 -0.191 0.000 2.370 95 V HA -0.673 3.384 4.120 -0.105 0.000 0.252 95 V C 2.052 178.079 176.094 -0.112 0.000 1.068 95 V CA 4.723 66.946 62.300 -0.128 0.000 1.061 95 V CB -0.865 30.889 31.823 -0.115 0.000 0.656 95 V HN 0.776 8.716 8.190 -0.218 0.120 0.455 96 R N -1.154 119.268 120.500 -0.129 0.000 2.073 96 R HA -0.353 3.935 4.340 -0.086 0.000 0.234 96 R C 2.208 178.449 176.300 -0.099 0.000 1.134 96 R CA 4.275 60.311 56.100 -0.106 0.000 0.952 96 R CB -0.371 29.861 30.300 -0.112 0.000 0.850 96 R HN -0.103 7.977 8.270 -0.158 0.095 0.433 97 K N -0.051 120.276 120.400 -0.123 0.000 2.148 97 K HA -0.248 4.018 4.320 -0.089 0.000 0.204 97 K C 2.439 178.991 176.600 -0.080 0.000 1.050 97 K CA 3.114 59.338 56.287 -0.105 0.000 0.942 97 K CB -0.353 32.069 32.500 -0.130 0.000 0.724 97 K HN -0.257 7.802 8.250 -0.159 0.095 0.446 98 L N -0.362 120.811 121.223 -0.083 0.000 1.988 98 L HA -0.241 4.068 4.340 -0.051 0.000 0.207 98 L C 2.474 179.314 176.870 -0.049 0.000 1.071 98 L CA 2.734 57.538 54.840 -0.060 0.000 0.744 98 L CB -0.560 41.463 42.059 -0.059 0.000 0.893 98 L HN 0.407 8.361 8.230 -0.103 0.215 0.433 99 R N -1.885 118.583 120.500 -0.053 0.000 2.112 99 R HA -0.373 3.944 4.340 -0.038 0.000 0.242 99 R C 2.379 178.656 176.300 -0.039 0.000 1.137 99 R CA 2.920 58.994 56.100 -0.044 0.000 0.944 99 R CB -0.233 30.039 30.300 -0.047 0.000 0.857 99 R HN 0.606 8.720 8.270 -0.064 0.119 0.435 100 G N -2.257 106.517 108.800 -0.044 0.000 2.552 100 G HA2 -0.295 3.645 3.960 -0.034 0.000 0.216 100 G HA3 -0.295 3.640 3.960 -0.042 0.000 0.216 100 G C -0.171 174.709 174.900 -0.033 0.000 1.240 100 G CA 0.002 45.079 45.100 -0.038 0.000 0.796 100 G HN -0.550 7.708 8.290 -0.053 0.000 0.568 101 D N -0.656 119.722 120.400 -0.036 0.000 10.877 101 D HA -0.416 4.205 4.640 -0.032 0.000 0.363 101 D C -1.032 175.253 176.300 -0.025 0.000 3.090 101 D CA 1.605 55.587 54.000 -0.029 0.000 2.557 101 D CB 0.150 40.935 40.800 -0.025 0.000 1.149 101 D HN -0.112 8.232 8.370 -0.043 0.000 0.960 102 D N -0.821 119.566 120.400 -0.021 0.000 9.995 102 D HA -0.301 4.330 4.640 -0.015 0.000 0.302 102 D C -1.820 174.469 176.300 -0.019 0.000 2.824 102 D CA 1.230 55.219 54.000 -0.018 0.000 2.571 102 D CB 0.869 41.660 40.800 -0.016 0.000 1.084 102 D HN 0.155 8.513 8.370 -0.020 0.000 0.817 103 E N 1.137 121.327 120.200 -0.016 0.000 2.264 103 E HA 0.182 4.598 4.350 -0.020 -0.078 0.260 103 E C -0.605 175.987 176.600 -0.014 0.000 0.961 103 E CA -1.176 55.214 56.400 -0.017 0.000 0.834 103 E CB 2.088 31.778 29.700 -0.016 0.000 1.230 103 E HN -0.133 8.219 8.360 -0.014 0.000 0.412 104 E N 1.386 121.578 120.200 -0.013 0.000 2.028 104 E HA 0.198 4.542 4.350 -0.010 0.000 0.266 104 E C -0.711 175.884 176.600 -0.009 0.000 0.962 104 E CA -0.849 55.544 56.400 -0.011 0.000 0.784 104 E CB 0.282 29.975 29.700 -0.011 0.000 1.114 104 E HN 0.311 8.662 8.360 -0.015 0.000 0.414 105 S N 4.253 119.948 115.700 -0.008 0.000 2.593 105 S HA -0.195 4.271 4.470 -0.007 0.000 0.300 105 S C 0.770 175.366 174.600 -0.006 0.000 1.267 105 S CA 0.625 58.822 58.200 -0.006 0.000 1.065 105 S CB 0.644 63.840 63.200 -0.005 0.000 0.807 105 S HN 0.021 8.326 8.310 -0.008 0.000 0.499 106 G N 6.458 115.255 108.800 -0.005 0.000 3.019 106 G HA2 0.280 4.237 3.960 -0.004 0.000 0.152 106 G HA3 0.280 4.237 3.960 -0.004 0.000 0.152 106 G C -1.451 173.447 174.900 -0.003 0.000 1.320 106 G CA -0.263 44.835 45.100 -0.004 0.000 1.013 106 G HN 0.300 8.587 8.290 -0.005 0.000 0.593 107 P HA 0.069 4.488 4.420 -0.001 0.000 0.217 107 P C -0.181 177.119 177.300 -0.001 0.000 1.154 107 P CA 0.033 63.132 63.100 -0.001 0.000 0.841 107 P CB 0.404 32.104 31.700 -0.001 0.000 0.788 108 S N -0.464 115.235 115.700 -0.001 0.000 3.407 108 S HA -0.105 4.364 4.470 -0.000 0.000 0.394 108 S C 0.617 175.217 174.600 0.000 0.000 0.801 108 S CA 0.079 58.279 58.200 -0.000 0.000 1.347 108 S CB 0.401 63.600 63.200 -0.001 0.000 1.257 108 S HN -0.128 8.181 8.310 -0.001 0.000 0.618 109 S N 3.552 119.253 115.700 0.001 0.000 2.351 109 S HA -0.129 4.342 4.470 0.001 0.000 0.220 109 S C 0.767 175.368 174.600 0.001 0.000 1.035 109 S CA 1.503 59.704 58.200 0.001 0.000 1.031 109 S CB 0.162 63.363 63.200 0.002 0.000 0.928 109 S HN 0.186 8.496 8.310 0.001 0.000 0.433 110 G N 0.000 108.801 108.800 0.002 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 110 G CA 0.000 45.101 45.100 0.002 0.000 0.502 110 G HN 0.000 8.291 8.290 0.002 0.000 0.925