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 1dsf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSDGK TYLHWFLQKP GQSPTLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FILKISRVEA EDLGVYFcSQ STHVPLTFGC DATA SEQUENCE GTKLELK 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 0.000 176.266 176.300 -0.056 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 V N 0.643 120.522 119.914 -0.058 0.000 2.385 2 V HA 0.460 4.580 4.120 0.001 0.000 0.269 2 V C -0.123 175.961 176.094 -0.018 0.000 1.043 2 V CA -0.622 61.641 62.300 -0.061 0.000 0.906 2 V CB 1.160 32.950 31.823 -0.056 0.000 0.995 2 V HN 0.472 8.662 8.190 -0.000 0.000 0.467 3 V N 6.913 126.822 119.914 -0.008 0.000 2.432 3 V HA 0.395 4.516 4.120 0.001 0.000 0.275 3 V C 0.229 176.338 176.094 0.025 0.000 1.043 3 V CA -0.519 61.790 62.300 0.015 0.000 0.925 3 V CB 1.416 33.249 31.823 0.017 0.000 0.985 3 V HN 0.693 8.883 8.190 -0.000 0.000 0.466 4 M N 3.904 123.526 119.600 0.036 0.000 2.180 4 M HA 0.407 4.887 4.480 0.001 0.000 0.350 4 M C -0.064 176.274 176.300 0.063 0.000 1.125 4 M CA -0.112 55.211 55.300 0.039 0.000 1.031 4 M CB 1.044 33.657 32.600 0.022 0.000 1.623 4 M HN 0.528 8.818 8.290 -0.000 0.000 0.451 5 T N 4.100 118.695 114.554 0.068 0.000 2.786 5 T HA 0.494 4.845 4.350 0.001 0.000 0.283 5 T C -0.148 174.611 174.700 0.098 0.000 0.992 5 T CA -0.583 61.564 62.100 0.078 0.000 0.954 5 T CB 1.291 70.199 68.868 0.066 0.000 0.934 5 T HN 0.490 8.730 8.240 -0.000 0.000 0.440 6 Q N 1.938 121.801 119.800 0.105 0.000 2.312 6 Q HA 0.655 4.995 4.340 0.001 0.000 0.263 6 Q C -0.374 175.689 176.000 0.106 0.000 0.995 6 Q CA -0.913 54.970 55.803 0.133 0.000 0.853 6 Q CB 1.972 30.800 28.738 0.150 0.000 1.300 6 Q HN 0.765 9.035 8.270 -0.000 0.000 0.448 7 T N -0.677 113.943 114.554 0.110 0.000 2.916 7 T HA 0.634 4.985 4.350 0.001 0.000 0.298 7 T C -2.687 172.055 174.700 0.069 0.000 1.031 7 T CA -1.726 60.420 62.100 0.076 0.000 0.993 7 T CB 2.016 70.921 68.868 0.062 0.000 1.045 7 T HN 0.284 8.524 8.240 -0.000 0.000 0.454 8 P HA 0.384 4.804 4.420 -0.000 0.000 0.317 8 P C 0.665 177.990 177.300 0.041 0.000 1.307 8 P CA -0.882 62.241 63.100 0.038 0.000 0.749 8 P CB 1.539 33.254 31.700 0.024 0.000 1.377 9 L N -1.113 120.130 121.223 0.032 0.000 2.084 9 L HA 0.082 4.423 4.340 0.001 0.000 0.202 9 L C 0.804 177.687 176.870 0.022 0.000 1.074 9 L CA 1.354 56.211 54.840 0.028 0.000 0.757 9 L CB -0.142 41.933 42.059 0.026 0.000 0.918 9 L HN 0.317 8.547 8.230 -0.000 0.000 0.444 10 S N -0.005 115.707 115.700 0.021 0.000 2.482 10 S HA 0.475 4.945 4.470 0.001 0.000 0.303 10 S C -0.591 174.019 174.600 0.017 0.000 1.091 10 S CA -0.396 57.816 58.200 0.020 0.000 1.057 10 S CB 2.344 65.556 63.200 0.019 0.000 1.031 10 S HN 0.136 8.446 8.310 -0.000 0.000 0.485 11 L N 4.990 126.223 121.223 0.016 0.000 2.442 11 L HA 0.416 4.756 4.340 0.001 0.000 0.261 11 L C -2.553 174.322 176.870 0.007 0.000 1.000 11 L CA -2.171 52.672 54.840 0.005 0.000 0.882 11 L CB 1.975 44.028 42.059 -0.010 0.000 1.207 11 L HN 0.390 8.620 8.230 -0.000 0.000 0.443 12 P HA 0.154 4.574 4.420 -0.000 0.000 0.276 12 P C -0.926 176.374 177.300 0.000 0.000 1.235 12 P CA 0.016 63.120 63.100 0.008 0.000 0.772 12 P CB 2.526 34.230 31.700 0.007 0.000 0.871 13 V N 2.712 122.628 119.914 0.002 0.000 3.130 13 V HA 0.470 4.590 4.120 0.001 0.000 0.310 13 V C -0.357 175.736 176.094 -0.002 0.000 1.158 13 V CA -0.547 61.750 62.300 -0.006 0.000 1.029 13 V CB 2.693 34.509 31.823 -0.012 0.000 1.057 13 V HN 0.552 8.742 8.190 -0.000 0.000 0.436 14 S N 2.939 118.634 115.700 -0.008 0.000 2.578 14 S HA 0.653 5.124 4.470 0.001 0.000 0.301 14 S C -0.641 173.954 174.600 -0.009 0.000 1.091 14 S CA -0.556 57.640 58.200 -0.006 0.000 1.032 14 S CB 1.508 64.703 63.200 -0.008 0.000 1.064 14 S HN 0.605 8.915 8.310 -0.000 0.000 0.508 15 L N 2.221 123.441 121.223 -0.005 0.000 2.559 15 L HA 0.294 4.634 4.340 0.001 0.000 0.274 15 L C 1.510 178.370 176.870 -0.017 0.000 1.205 15 L CA 0.677 55.513 54.840 -0.008 0.000 0.907 15 L CB -0.320 41.738 42.059 -0.002 0.000 1.153 15 L HN 1.115 9.345 8.230 -0.000 0.000 0.490 16 G N 1.843 110.626 108.800 -0.027 0.000 2.232 16 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 16 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 16 G C 0.147 175.022 174.900 -0.042 0.000 0.996 16 G CA -0.253 44.827 45.100 -0.034 0.000 0.626 16 G HN 0.595 8.885 8.290 -0.000 0.000 0.509 17 D N 0.946 121.323 120.400 -0.040 0.000 2.368 17 D HA 0.441 5.081 4.640 0.001 0.000 0.240 17 D C 0.621 176.884 176.300 -0.061 0.000 1.169 17 D CA 0.397 54.371 54.000 -0.044 0.000 0.906 17 D CB 0.488 41.265 40.800 -0.037 0.000 1.187 17 D HN 0.280 8.650 8.370 -0.000 0.000 0.435 18 Q N -0.036 119.727 119.800 -0.061 0.000 2.245 18 Q HA 0.658 4.998 4.340 0.001 0.000 0.256 18 Q C -1.227 174.727 176.000 -0.076 0.000 0.942 18 Q CA -0.697 55.062 55.803 -0.075 0.000 0.896 18 Q CB 1.896 30.596 28.738 -0.063 0.000 1.272 18 Q HN 0.500 8.770 8.270 -0.000 0.000 0.442 19 A N 1.553 124.314 122.820 -0.097 0.000 2.587 19 A HA 0.740 5.061 4.320 0.001 0.000 0.293 19 A C -1.255 176.256 177.584 -0.122 0.000 1.087 19 A CA -0.522 51.454 52.037 -0.102 0.000 0.692 19 A CB 1.833 20.766 19.000 -0.112 0.000 1.291 19 A HN 0.690 8.840 8.150 -0.000 0.000 0.407 20 S N 0.794 116.429 115.700 -0.109 0.000 2.547 20 S HA 0.781 5.251 4.470 0.001 0.000 0.281 20 S C -1.002 173.535 174.600 -0.104 0.000 1.118 20 S CA -0.617 57.513 58.200 -0.116 0.000 0.947 20 S CB 1.209 64.365 63.200 -0.073 0.000 1.053 20 S HN 0.642 8.952 8.310 -0.000 0.000 0.482 21 I N 2.717 123.206 120.570 -0.136 0.000 2.474 21 I HA 0.565 4.735 4.170 0.001 0.000 0.294 21 I C 0.425 176.593 176.117 0.084 0.000 1.005 21 I CA -0.460 60.810 61.300 -0.050 0.000 1.113 21 I CB 1.688 39.619 38.000 -0.115 0.000 1.289 21 I HN 0.932 9.142 8.210 -0.000 0.000 0.436 22 S N 5.372 121.174 115.700 0.170 0.000 2.549 22 S HA 0.619 5.089 4.470 0.001 0.000 0.297 22 S C -0.774 174.028 174.600 0.338 0.000 1.115 22 S CA -0.416 57.924 58.200 0.234 0.000 1.059 22 S CB 1.538 64.817 63.200 0.132 0.000 1.046 22 S HN 0.808 9.118 8.310 -0.000 0.000 0.506 23 c N 5.205 124.030 118.600 0.376 0.000 2.516 23 c HA 0.727 5.297 4.570 0.001 0.000 0.338 23 c C -0.638 173.601 174.090 0.250 0.000 1.132 23 c CA -0.550 55.943 56.329 0.273 0.000 1.310 23 c CB 0.351 42.943 42.510 0.137 0.000 1.898 23 c HN 1.126 9.356 8.230 -0.000 0.000 0.452 24 R N 3.868 124.468 120.500 0.166 0.000 2.562 24 R HA 0.693 5.034 4.340 0.001 0.000 0.298 24 R C -0.510 175.865 176.300 0.125 0.000 0.961 24 R CA -0.028 56.161 56.100 0.149 0.000 0.881 24 R CB 1.850 32.205 30.300 0.092 0.000 1.159 24 R HN 0.796 9.066 8.270 -0.000 0.000 0.450 25 S N 0.792 116.580 115.700 0.146 0.000 2.608 25 S HA 0.143 4.614 4.470 0.001 0.000 0.291 25 S C 1.035 175.673 174.600 0.064 0.000 1.146 25 S CA -0.355 57.907 58.200 0.103 0.000 1.043 25 S CB 1.552 64.841 63.200 0.149 0.000 1.037 25 S HN 0.739 9.049 8.310 -0.000 0.000 0.520 26 S N 2.699 118.417 115.700 0.031 0.000 2.461 26 S HA 0.085 4.555 4.470 0.001 0.000 0.228 26 S C 0.983 175.579 174.600 -0.007 0.000 1.005 26 S CA 0.902 59.107 58.200 0.008 0.000 0.942 26 S CB -0.103 63.092 63.200 -0.008 0.000 0.776 26 S HN 0.596 8.906 8.310 -0.000 0.000 0.514 27 S N 0.746 116.449 115.700 0.006 0.000 2.483 27 S HA 0.088 4.559 4.470 0.001 0.000 0.280 27 S C 0.513 175.122 174.600 0.015 0.000 1.059 27 S CA 0.188 58.397 58.200 0.014 0.000 1.359 27 S CB 0.234 63.446 63.200 0.020 0.000 1.171 27 S HN 0.709 9.019 8.310 -0.000 0.000 0.625 28 D N 1.840 122.256 120.400 0.026 0.000 2.340 28 D HA 0.288 4.928 4.640 0.001 0.000 0.220 28 D C 1.361 177.659 176.300 -0.003 0.000 1.039 28 D CA 0.908 54.926 54.000 0.029 0.000 0.866 28 D CB -0.488 40.357 40.800 0.075 0.000 0.913 28 D HN 0.445 8.815 8.370 -0.000 0.000 0.523 29 G N -0.140 108.641 108.800 -0.032 0.000 2.157 29 G HA2 -0.289 3.672 3.960 0.001 0.000 0.248 29 G HA3 -0.289 3.672 3.960 0.001 0.000 0.248 29 G C 0.125 174.959 174.900 -0.110 0.000 0.979 29 G CA 0.197 45.266 45.100 -0.052 0.000 0.650 29 G HN 0.481 8.771 8.290 -0.000 0.000 0.529 30 K N 0.278 120.549 120.400 -0.216 0.000 2.156 30 K HA 0.615 4.936 4.320 0.001 0.000 0.250 30 K C -0.519 175.733 176.600 -0.580 0.000 0.955 30 K CA -0.422 55.614 56.287 -0.419 0.000 0.855 30 K CB 1.439 33.563 32.500 -0.627 0.000 1.101 30 K HN 0.055 8.305 8.250 -0.000 0.000 0.434 31 T N 2.416 116.677 114.554 -0.489 0.000 2.821 31 T HA 0.227 4.577 4.350 0.001 0.000 0.307 31 T C -0.803 173.620 174.700 -0.462 0.000 1.034 31 T CA -0.501 61.382 62.100 -0.361 0.000 0.953 31 T CB -0.033 68.774 68.868 -0.102 0.000 0.968 31 T HN 0.304 8.544 8.240 -0.000 0.000 0.462 32 Y N 3.239 123.431 120.300 -0.180 0.000 2.826 32 Y HA 0.437 4.988 4.550 0.000 0.000 0.371 32 Y C 0.065 175.562 175.900 -0.671 0.000 1.252 32 Y CA -1.229 56.707 58.100 -0.274 0.000 1.813 32 Y CB -0.324 38.099 38.460 -0.062 0.000 1.913 32 Y HN 0.470 8.750 8.280 -0.000 0.000 0.447 33 L N 2.724 123.481 121.223 -0.776 0.000 2.313 33 L HA 0.567 4.908 4.340 0.001 0.000 0.283 33 L C -0.822 175.439 176.870 -1.015 0.000 1.013 33 L CA -0.199 54.085 54.840 -0.927 0.000 0.816 33 L CB 0.604 41.982 42.059 -1.135 0.000 1.236 33 L HN 0.297 8.527 8.230 -0.000 0.000 0.419 34 H N 2.443 121.311 119.070 -0.337 0.000 2.894 34 H HA 0.432 4.989 4.556 0.001 0.000 0.368 34 H C -1.711 173.368 175.328 -0.414 0.000 1.181 34 H CA -0.618 55.274 56.048 -0.261 0.000 1.146 34 H CB 1.327 30.966 29.762 -0.205 0.000 1.839 34 H HN 0.607 8.887 8.280 -0.000 0.000 0.557 35 W N 0.839 122.082 121.300 -0.094 0.000 2.839 35 W HA 0.491 5.152 4.660 0.001 0.000 0.334 35 W C -1.166 175.212 176.519 -0.235 0.000 1.064 35 W CA -0.458 56.883 57.345 -0.006 0.000 1.236 35 W CB 1.273 30.760 29.460 0.045 0.000 1.405 35 W HN 0.269 8.449 8.180 -0.000 0.000 0.478 36 F N 3.431 123.630 119.950 0.415 0.000 2.546 36 F HA 0.591 5.118 4.527 0.001 0.000 0.320 36 F C -0.258 175.660 175.800 0.196 0.000 1.076 36 F CA -1.154 56.997 58.000 0.251 0.000 0.928 36 F CB 1.553 40.681 39.000 0.213 0.000 1.189 36 F HN -0.021 8.279 8.300 -0.000 0.000 0.465 37 L N 2.959 124.286 121.223 0.173 0.000 2.322 37 L HA 0.491 4.831 4.340 0.001 0.000 0.281 37 L C -1.129 175.748 176.870 0.012 0.000 1.014 37 L CA -0.494 54.263 54.840 -0.139 0.000 0.815 37 L CB 1.805 43.668 42.059 -0.326 0.000 1.247 37 L HN 0.754 8.984 8.230 -0.000 0.000 0.421 38 Q N 5.339 125.151 119.800 0.020 0.000 2.456 38 Q HA 0.297 4.637 4.340 0.001 0.000 0.252 38 Q C -0.940 175.069 176.000 0.015 0.000 1.042 38 Q CA -0.636 55.216 55.803 0.081 0.000 0.766 38 Q CB 1.088 29.969 28.738 0.238 0.000 1.196 38 Q HN 0.563 8.833 8.270 -0.000 0.000 0.504 39 K N 3.201 123.600 120.400 -0.000 0.000 2.336 39 K HA 0.178 4.498 4.320 0.001 0.000 0.262 39 K C -2.368 174.248 176.600 0.026 0.000 0.992 39 K CA -1.514 54.779 56.287 0.009 0.000 0.927 39 K CB 0.085 32.597 32.500 0.021 0.000 0.956 39 K HN 0.435 8.685 8.250 -0.000 0.000 0.495 40 P HA -0.073 4.347 4.420 -0.000 0.000 0.260 40 P C 0.440 177.755 177.300 0.025 0.000 1.185 40 P CA 0.884 64.002 63.100 0.031 0.000 0.763 40 P CB 0.289 32.008 31.700 0.033 0.000 0.776 41 G N 1.464 110.278 108.800 0.023 0.000 2.184 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.264 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.264 41 G C 0.239 175.146 174.900 0.011 0.000 0.975 41 G CA -0.158 44.951 45.100 0.015 0.000 0.642 41 G HN 0.536 8.826 8.290 -0.000 0.000 0.536 42 Q N -0.191 119.617 119.800 0.014 0.000 2.527 42 Q HA 0.719 5.059 4.340 0.001 0.000 0.220 42 Q C 0.042 176.041 176.000 -0.001 0.000 1.014 42 Q CA -0.347 55.462 55.803 0.009 0.000 0.978 42 Q CB 1.161 29.909 28.738 0.018 0.000 1.245 42 Q HN 0.275 8.545 8.270 -0.000 0.000 0.513 43 S N 0.910 116.605 115.700 -0.008 0.000 2.651 43 S HA 0.549 5.019 4.470 0.001 0.000 0.291 43 S C -2.324 172.263 174.600 -0.022 0.000 1.141 43 S CA -1.071 57.108 58.200 -0.035 0.000 1.027 43 S CB 1.057 64.233 63.200 -0.041 0.000 1.043 43 S HN 0.311 8.621 8.310 -0.000 0.000 0.530 44 P HA 0.258 4.678 4.420 -0.000 0.000 0.269 44 P C -0.755 176.591 177.300 0.076 0.000 1.217 44 P CA 0.024 63.121 63.100 -0.005 0.000 0.783 44 P CB 0.404 32.001 31.700 -0.172 0.000 0.898 45 T N 1.615 116.278 114.554 0.180 0.000 2.916 45 T HA 0.334 4.684 4.350 0.001 0.000 0.298 45 T C -0.803 174.043 174.700 0.244 0.000 1.031 45 T CA -0.506 61.705 62.100 0.186 0.000 0.993 45 T CB 0.742 69.676 68.868 0.110 0.000 1.045 45 T HN 0.153 8.393 8.240 -0.000 0.000 0.454 46 L N 3.897 125.198 121.223 0.130 0.000 2.462 46 L HA 0.321 4.661 4.340 0.001 0.000 0.272 46 L C 0.381 177.202 176.870 -0.082 0.000 1.166 46 L CA 0.255 54.958 54.840 -0.229 0.000 0.880 46 L CB 0.343 42.070 42.059 -0.553 0.000 1.142 46 L HN 0.690 8.920 8.230 -0.000 0.000 0.473 47 L N 5.778 126.920 121.223 -0.135 0.000 2.519 47 L HA 0.490 4.830 4.340 0.001 0.000 0.194 47 L C 0.145 177.038 176.870 0.039 0.000 1.072 47 L CA 0.798 55.605 54.840 -0.056 0.000 0.845 47 L CB 0.317 42.295 42.059 -0.135 0.000 1.138 47 L HN 0.530 8.760 8.230 -0.000 0.000 0.487 48 I N -0.145 120.461 120.570 0.062 0.000 2.607 48 I HA 0.234 4.405 4.170 0.001 0.000 0.290 48 I C -1.527 174.689 176.117 0.165 0.000 1.129 48 I CA -0.933 60.437 61.300 0.117 0.000 1.042 48 I CB 2.055 40.133 38.000 0.131 0.000 1.242 48 I HN 0.076 8.286 8.210 -0.000 0.000 0.421 49 Y N 3.478 123.853 120.300 0.125 0.000 2.468 49 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 49 Y C 0.177 176.210 175.900 0.222 0.000 1.021 49 Y CA -1.671 56.568 58.100 0.232 0.000 1.079 49 Y CB 1.032 39.547 38.460 0.093 0.000 1.226 49 Y HN 0.510 8.790 8.280 -0.000 0.000 0.460 50 K N 2.893 123.487 120.400 0.323 0.000 3.257 50 K HA -0.232 4.088 4.320 0.001 0.000 0.270 50 K C 0.172 176.740 176.600 -0.052 0.000 0.984 50 K CA 0.783 57.102 56.287 0.052 0.000 0.739 50 K CB -1.447 31.161 32.500 0.179 0.000 1.351 50 K HN 0.892 9.142 8.250 -0.000 0.000 0.463 51 V N -3.403 116.474 119.914 -0.062 0.000 0.473 51 V HA -0.447 3.673 4.120 0.001 0.000 0.092 51 V C 1.127 177.295 176.094 0.123 0.000 2.433 51 V CA 2.561 64.899 62.300 0.064 0.000 3.661 51 V CB -1.344 30.548 31.823 0.115 0.000 0.941 51 V HN 0.814 9.004 8.190 -0.000 0.000 0.987 52 S N -1.548 114.163 115.700 0.019 0.000 2.787 52 S HA 0.281 4.752 4.470 0.001 0.000 0.255 52 S C 0.064 174.608 174.600 -0.092 0.000 1.051 52 S CA -0.048 58.149 58.200 -0.005 0.000 1.124 52 S CB 0.169 63.374 63.200 0.010 0.000 1.104 52 S HN 0.661 8.971 8.310 -0.000 0.000 0.623 53 N N 2.877 121.425 118.700 -0.254 0.000 2.408 53 N HA 0.263 5.003 4.740 0.001 0.000 0.257 53 N C -0.610 174.687 175.510 -0.355 0.000 1.064 53 N CA -0.123 52.654 53.050 -0.455 0.000 0.952 53 N CB 0.951 38.772 38.487 -1.110 0.000 1.093 53 N HN 0.327 8.707 8.380 -0.000 0.000 0.490 54 R N 1.462 121.907 120.500 -0.090 0.000 2.390 54 R HA 0.186 4.527 4.340 0.001 0.000 0.291 54 R C 0.095 176.543 176.300 0.247 0.000 1.070 54 R CA -0.407 55.739 56.100 0.077 0.000 1.014 54 R CB 0.618 30.977 30.300 0.098 0.000 1.007 54 R HN 0.388 8.658 8.270 -0.000 0.000 0.466 55 F N 1.628 121.682 119.950 0.173 0.000 2.406 55 F HA 0.041 4.569 4.527 0.002 0.000 0.327 55 F C 0.567 176.447 175.800 0.134 0.000 1.153 55 F CA -0.619 57.523 58.000 0.238 0.000 1.218 55 F CB 0.812 39.910 39.000 0.163 0.000 1.215 55 F HN 0.558 8.858 8.300 -0.000 0.000 0.570 56 S N 2.203 117.460 115.700 -0.739 0.000 2.593 56 S HA 0.343 4.813 4.470 0.001 0.000 0.300 56 S C 0.970 175.403 174.600 -0.278 0.000 1.267 56 S CA 0.008 57.900 58.200 -0.514 0.000 1.065 56 S CB 0.050 62.840 63.200 -0.683 0.000 0.807 56 S HN 1.916 10.226 8.310 -0.000 0.000 0.499 57 G N 1.398 110.135 108.800 -0.105 0.000 2.179 57 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 57 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 57 G C 0.054 174.991 174.900 0.061 0.000 0.977 57 G CA -0.049 45.040 45.100 -0.017 0.000 0.641 57 G HN 1.293 9.583 8.290 -0.000 0.000 0.533 58 V N 2.672 122.638 119.914 0.087 0.000 2.432 58 V HA 0.406 4.527 4.120 0.001 0.000 0.271 58 V C -1.123 175.103 176.094 0.220 0.000 1.046 58 V CA -1.265 61.136 62.300 0.168 0.000 0.945 58 V CB 1.125 33.035 31.823 0.146 0.000 0.992 58 V HN 0.170 8.360 8.190 -0.000 0.000 0.471 59 P HA 0.110 4.530 4.420 -0.000 0.000 0.269 59 P C 0.117 177.524 177.300 0.178 0.000 1.215 59 P CA -0.281 62.932 63.100 0.188 0.000 0.780 59 P CB 0.399 32.179 31.700 0.133 0.000 0.898 60 D N -0.112 120.325 120.400 0.062 0.000 2.352 60 D HA -0.057 4.584 4.640 0.001 0.000 0.232 60 D C 1.089 177.363 176.300 -0.045 0.000 1.055 60 D CA 0.250 54.269 54.000 0.033 0.000 0.891 60 D CB -0.359 40.449 40.800 0.012 0.000 0.897 60 D HN 0.233 8.603 8.370 -0.000 0.000 0.529 61 R N -0.358 120.040 120.500 -0.169 0.000 2.280 61 R HA 0.084 4.425 4.340 0.001 0.000 0.207 61 R C -0.264 175.788 176.300 -0.414 0.000 1.043 61 R CA 0.303 56.198 56.100 -0.341 0.000 1.006 61 R CB -0.016 29.977 30.300 -0.512 0.000 0.885 61 R HN 0.204 8.474 8.270 -0.000 0.000 0.467 62 F N 0.709 120.642 119.950 -0.029 0.000 2.404 62 F HA 0.228 4.755 4.527 0.000 0.000 0.354 62 F C 0.349 176.107 175.800 -0.069 0.000 1.122 62 F CA -0.812 57.154 58.000 -0.055 0.000 1.080 62 F CB 1.615 40.608 39.000 -0.012 0.000 1.131 62 F HN -0.186 8.114 8.300 -0.000 0.000 0.471 63 S N 1.427 117.165 115.700 0.063 0.000 2.575 63 S HA 0.868 5.339 4.470 0.001 0.000 0.278 63 S C -0.567 174.000 174.600 -0.054 0.000 1.139 63 S CA -0.846 57.357 58.200 0.006 0.000 0.954 63 S CB 1.533 64.725 63.200 -0.012 0.000 1.054 63 S HN 0.884 9.194 8.310 -0.000 0.000 0.483 64 G N 1.105 109.889 108.800 -0.026 0.000 2.417 64 G HA2 0.753 4.713 3.960 0.001 0.000 0.334 64 G HA3 0.753 4.713 3.960 0.001 0.000 0.334 64 G C -0.487 174.463 174.900 0.082 0.000 1.150 64 G CA -0.558 44.543 45.100 0.001 0.000 0.923 64 G HN 1.500 9.790 8.290 -0.000 0.000 0.485 65 S N -0.899 114.893 115.700 0.152 0.000 2.688 65 S HA 0.961 5.431 4.470 0.001 0.000 0.275 65 S C -0.087 174.647 174.600 0.222 0.000 1.175 65 S CA -0.094 58.189 58.200 0.137 0.000 0.818 65 S CB 1.607 64.840 63.200 0.055 0.000 1.157 65 S HN 2.548 10.858 8.310 -0.000 0.000 0.482 66 G N -0.246 108.603 108.800 0.082 0.000 2.381 66 G HA2 0.477 4.437 3.960 0.001 0.000 0.672 66 G HA3 0.477 4.437 3.960 0.001 0.000 0.672 66 G C -0.674 174.060 174.900 -0.277 0.000 1.324 66 G CA 0.156 45.161 45.100 -0.158 0.000 0.975 66 G HN 2.386 10.676 8.290 -0.000 0.000 0.593 67 S N -1.299 113.980 115.700 -0.703 0.000 2.565 67 S HA 0.866 5.336 4.470 0.001 0.000 0.274 67 S C 1.129 175.472 174.600 -0.429 0.000 1.144 67 S CA 0.744 58.719 58.200 -0.374 0.000 0.849 67 S CB 1.241 64.359 63.200 -0.136 0.000 1.103 67 S HN 3.086 11.396 8.310 -0.000 0.000 0.455 68 G N 2.071 110.814 108.800 -0.094 0.000 3.729 68 G HA2 -0.385 3.576 3.960 0.001 0.000 0.327 68 G HA3 -0.385 3.576 3.960 0.001 0.000 0.327 68 G C 0.922 175.850 174.900 0.046 0.000 1.293 68 G CA 1.792 46.882 45.100 -0.017 0.000 1.011 68 G HN 2.305 10.595 8.290 -0.000 0.000 0.673 69 T N -2.357 112.141 114.554 -0.093 0.000 3.004 69 T HA 0.476 4.826 4.350 0.001 0.000 0.266 69 T C 0.042 174.703 174.700 -0.064 0.000 0.986 69 T CA 0.997 63.123 62.100 0.044 0.000 0.902 69 T CB 0.824 69.716 68.868 0.041 0.000 1.118 69 T HN 0.429 8.669 8.240 -0.000 0.000 0.522 70 D N 0.880 121.025 120.400 -0.426 0.000 2.381 70 D HA 0.628 5.269 4.640 0.001 0.000 0.235 70 D C -1.311 174.612 176.300 -0.629 0.000 1.068 70 D CA -0.289 53.518 54.000 -0.320 0.000 0.832 70 D CB 1.009 41.704 40.800 -0.174 0.000 1.101 70 D HN 0.207 8.577 8.370 -0.000 0.000 0.515 71 F N 2.071 122.091 119.950 0.117 0.000 2.588 71 F HA 0.571 5.098 4.527 0.001 0.000 0.314 71 F C -0.401 175.577 175.800 0.296 0.000 1.069 71 F CA -1.138 56.982 58.000 0.200 0.000 0.931 71 F CB 1.871 41.008 39.000 0.228 0.000 1.260 71 F HN 0.096 8.396 8.300 -0.000 0.000 0.465 72 I N 3.326 124.160 120.570 0.439 0.000 2.656 72 I HA 0.491 4.662 4.170 0.001 0.000 0.292 72 I C -2.187 173.917 176.117 -0.022 0.000 1.144 72 I CA -0.902 60.533 61.300 0.226 0.000 1.038 72 I CB 2.056 40.109 38.000 0.089 0.000 1.244 72 I HN 0.587 8.797 8.210 -0.000 0.000 0.420 73 L N 7.688 128.681 121.223 -0.384 0.000 2.296 73 L HA 0.527 4.868 4.340 0.001 0.000 0.286 73 L C -0.787 175.873 176.870 -0.351 0.000 1.023 73 L CA -0.056 54.377 54.840 -0.679 0.000 0.812 73 L CB 1.091 42.310 42.059 -1.400 0.000 1.223 73 L HN 0.653 8.883 8.230 -0.000 0.000 0.421 74 K N 5.239 125.503 120.400 -0.226 0.000 2.292 74 K HA 0.626 4.946 4.320 0.001 0.000 0.257 74 K C -1.379 175.138 176.600 -0.137 0.000 0.940 74 K CA -0.517 55.677 56.287 -0.155 0.000 0.811 74 K CB 1.159 33.596 32.500 -0.105 0.000 1.120 74 K HN 0.654 8.904 8.250 -0.000 0.000 0.428 75 I N 3.203 123.673 120.570 -0.166 0.000 2.355 75 I HA 0.134 4.304 4.170 0.001 0.000 0.288 75 I C 0.809 176.801 176.117 -0.208 0.000 0.999 75 I CA -0.391 60.772 61.300 -0.229 0.000 1.163 75 I CB 1.991 39.865 38.000 -0.210 0.000 1.316 75 I HN 0.696 8.906 8.210 -0.000 0.000 0.454 76 S N 4.894 120.451 115.700 -0.238 0.000 2.335 76 S HA 0.061 4.532 4.470 0.001 0.000 0.216 76 S C 0.783 175.297 174.600 -0.142 0.000 1.032 76 S CA 1.164 59.264 58.200 -0.168 0.000 1.000 76 S CB 0.019 63.127 63.200 -0.154 0.000 0.928 76 S HN 0.570 8.880 8.310 -0.000 0.000 0.434 77 R N 1.260 121.663 120.500 -0.162 0.000 2.487 77 R HA 0.376 4.716 4.340 0.001 0.000 0.288 77 R C -1.429 174.802 176.300 -0.115 0.000 1.394 77 R CA -0.264 55.768 56.100 -0.113 0.000 1.155 77 R CB 1.423 31.668 30.300 -0.092 0.000 1.156 77 R HN 0.029 8.299 8.270 -0.000 0.000 0.553 78 V N 2.649 122.505 119.914 -0.096 0.000 2.644 78 V HA -0.103 4.018 4.120 0.001 0.000 0.305 78 V C 0.677 176.751 176.094 -0.035 0.000 1.053 78 V CA 0.882 63.143 62.300 -0.065 0.000 1.186 78 V CB 0.191 31.990 31.823 -0.039 0.000 0.895 78 V HN 0.657 8.847 8.190 -0.000 0.000 0.490 79 E N 2.419 122.612 120.200 -0.012 0.000 2.299 79 E HA 0.613 4.963 4.350 0.001 0.000 0.265 79 E C 0.903 177.529 176.600 0.043 0.000 0.911 79 E CA -0.354 56.052 56.400 0.009 0.000 0.789 79 E CB 1.880 31.584 29.700 0.005 0.000 1.246 79 E HN 0.603 8.963 8.360 -0.000 0.000 0.427 80 A N 1.779 124.623 122.820 0.041 0.000 1.986 80 A HA -0.239 4.081 4.320 0.001 0.000 0.220 80 A C 1.755 179.383 177.584 0.074 0.000 1.171 80 A CA 1.966 54.034 52.037 0.052 0.000 0.640 80 A CB -0.573 18.451 19.000 0.039 0.000 0.811 80 A HN 0.720 8.870 8.150 -0.000 0.000 0.451 81 E N -0.048 120.201 120.200 0.081 0.000 2.478 81 E HA -0.172 4.178 4.350 0.001 0.000 0.198 81 E C 0.082 176.776 176.600 0.156 0.000 1.046 81 E CA 1.207 57.668 56.400 0.103 0.000 0.870 81 E CB -0.366 29.393 29.700 0.098 0.000 0.818 81 E HN 0.569 8.929 8.360 -0.000 0.000 0.527 82 D N 1.106 121.621 120.400 0.192 0.000 2.333 82 D HA 0.103 4.743 4.640 0.001 0.000 0.208 82 D C 0.814 177.295 176.300 0.303 0.000 0.984 82 D CA 0.084 54.277 54.000 0.322 0.000 0.873 82 D CB 0.083 41.077 40.800 0.323 0.000 0.935 82 D HN 0.209 8.579 8.370 -0.000 0.000 0.521 83 L N 0.581 121.916 121.223 0.188 0.000 2.514 83 L HA 0.330 4.670 4.340 0.001 0.000 0.280 83 L C 1.325 178.269 176.870 0.123 0.000 1.223 83 L CA 0.494 55.430 54.840 0.159 0.000 0.864 83 L CB 0.290 42.409 42.059 0.100 0.000 1.118 83 L HN 0.138 8.368 8.230 -0.000 0.000 0.494 84 G N 2.008 110.881 108.800 0.122 0.000 2.339 84 G HA2 0.193 4.154 3.960 0.001 0.000 0.275 84 G HA3 0.193 4.154 3.960 0.001 0.000 0.275 84 G C -1.763 173.157 174.900 0.033 0.000 1.323 84 G CA -0.795 44.327 45.100 0.037 0.000 0.927 84 G HN 0.357 8.647 8.290 -0.000 0.000 0.486 85 V N 0.863 120.737 119.914 -0.067 0.000 2.384 85 V HA 0.594 4.715 4.120 0.001 0.000 0.287 85 V C -1.045 174.875 176.094 -0.290 0.000 1.020 85 V CA -0.670 61.541 62.300 -0.148 0.000 0.850 85 V CB 1.033 32.728 31.823 -0.214 0.000 0.987 85 V HN 0.566 8.756 8.190 -0.000 0.000 0.436 86 Y N 4.524 124.725 120.300 -0.164 0.000 2.320 86 Y HA 0.681 5.231 4.550 0.001 0.000 0.334 86 Y C -0.274 175.601 175.900 -0.042 0.000 1.055 86 Y CA -0.774 57.363 58.100 0.063 0.000 1.143 86 Y CB 1.206 39.770 38.460 0.173 0.000 1.193 86 Y HN 0.498 8.778 8.280 -0.000 0.000 0.477 87 F N 1.948 122.174 119.950 0.459 0.000 2.540 87 F HA 0.570 5.097 4.527 0.001 0.000 0.317 87 F C -0.191 175.789 175.800 0.300 0.000 1.104 87 F CA -1.229 56.984 58.000 0.355 0.000 0.913 87 F CB 1.237 40.415 39.000 0.296 0.000 1.170 87 F HN 0.527 8.827 8.300 -0.000 0.000 0.450 88 c N 0.436 119.120 118.600 0.140 0.000 2.365 88 c HA 0.911 5.481 4.570 0.001 0.000 0.349 88 c C 0.023 174.066 174.090 -0.079 0.000 1.191 88 c CA -0.848 55.205 56.329 -0.460 0.000 2.114 88 c CB 0.950 42.798 42.510 -1.104 0.000 2.367 88 c HN 0.867 9.097 8.230 -0.000 0.000 0.530 89 S N 1.200 116.785 115.700 -0.192 0.000 2.541 89 S HA 0.717 5.187 4.470 0.001 0.000 0.271 89 S C -1.318 173.125 174.600 -0.262 0.000 1.133 89 S CA -0.376 57.683 58.200 -0.235 0.000 0.876 89 S CB 1.647 64.803 63.200 -0.074 0.000 1.105 89 S HN 1.086 9.396 8.310 -0.000 0.000 0.470 90 Q N 1.468 121.103 119.800 -0.276 0.000 2.365 90 Q HA 0.749 5.090 4.340 0.001 0.000 0.269 90 Q C -0.367 175.576 176.000 -0.095 0.000 1.061 90 Q CA -0.662 55.028 55.803 -0.188 0.000 0.816 90 Q CB 1.696 30.348 28.738 -0.144 0.000 1.325 90 Q HN 0.543 8.813 8.270 -0.000 0.000 0.446 91 S N -0.127 115.581 115.700 0.014 0.000 2.941 91 S HA 0.179 4.649 4.470 0.001 0.000 0.251 91 S C 0.212 174.781 174.600 -0.052 0.000 1.029 91 S CA -0.126 58.058 58.200 -0.026 0.000 1.062 91 S CB 0.154 63.335 63.200 -0.032 0.000 0.977 91 S HN 0.592 8.902 8.310 -0.000 0.000 0.552 92 T N 1.951 116.521 114.554 0.026 0.000 2.978 92 T HA 0.131 4.481 4.350 0.001 0.000 0.262 92 T C 0.280 174.790 174.700 -0.318 0.000 1.063 92 T CA 0.893 62.975 62.100 -0.030 0.000 1.140 92 T CB -0.134 68.651 68.868 -0.137 0.000 0.886 92 T HN 0.579 8.819 8.240 -0.000 0.000 0.470 93 H N -0.273 118.804 119.070 0.013 0.000 2.670 93 H HA 0.595 5.152 4.556 0.001 0.000 0.361 93 H C -0.906 174.403 175.328 -0.031 0.000 1.169 93 H CA -0.624 55.421 56.048 -0.006 0.000 1.198 93 H CB 1.789 31.549 29.762 -0.004 0.000 1.700 93 H HN -0.078 8.202 8.280 -0.000 0.000 0.542 94 V N 4.105 124.082 119.914 0.106 0.000 2.417 94 V HA 0.199 4.319 4.120 0.001 0.000 0.291 94 V C -1.637 174.484 176.094 0.045 0.000 1.024 94 V CA -1.388 60.936 62.300 0.039 0.000 0.861 94 V CB 1.514 33.345 31.823 0.014 0.000 0.985 94 V HN 0.677 8.867 8.190 -0.000 0.000 0.436 95 P HA 0.241 4.661 4.420 -0.000 0.000 0.270 95 P C -0.983 176.314 177.300 -0.004 0.000 1.223 95 P CA -0.524 62.580 63.100 0.006 0.000 0.785 95 P CB 0.754 32.458 31.700 0.007 0.000 0.923 96 L N 2.063 123.264 121.223 -0.036 0.000 2.367 96 L HA 0.295 4.636 4.340 0.001 0.000 0.275 96 L C 1.252 178.049 176.870 -0.121 0.000 1.129 96 L CA 0.718 55.498 54.840 -0.100 0.000 0.839 96 L CB 0.167 42.146 42.059 -0.132 0.000 1.133 96 L HN 0.577 8.807 8.230 -0.000 0.000 0.453 97 T N -0.428 114.016 114.554 -0.183 0.000 2.924 97 T HA 0.796 5.146 4.350 0.001 0.000 0.291 97 T C -0.470 174.055 174.700 -0.290 0.000 1.045 97 T CA -0.684 61.343 62.100 -0.121 0.000 1.015 97 T CB 1.434 70.286 68.868 -0.027 0.000 1.103 97 T HN 0.074 8.314 8.240 -0.000 0.000 0.496 98 F N -0.521 119.418 119.950 -0.018 0.000 2.593 98 F HA 0.723 5.250 4.527 0.001 0.000 0.320 98 F C 0.962 176.792 175.800 0.051 0.000 1.060 98 F CA -0.792 57.209 58.000 0.001 0.000 0.940 98 F CB 2.029 40.995 39.000 -0.055 0.000 1.268 98 F HN 1.010 9.310 8.300 -0.000 0.000 0.475 99 G N -0.576 108.421 108.800 0.329 0.000 2.528 99 G HA2 0.319 4.279 3.960 0.001 0.000 0.289 99 G HA3 0.319 4.279 3.960 0.001 0.000 0.289 99 G C -0.136 174.986 174.900 0.370 0.000 1.192 99 G CA -0.515 44.736 45.100 0.251 0.000 0.921 99 G HN 0.869 9.159 8.290 -0.000 0.000 0.512 100 C N 0.305 119.761 119.300 0.261 0.000 2.578 100 C HA 0.559 5.019 4.460 0.001 0.000 0.285 100 C C 1.504 176.599 174.990 0.174 0.000 1.297 100 C CA 0.209 59.393 59.018 0.276 0.000 1.690 100 C CB -1.891 25.945 27.740 0.160 0.000 1.773 100 C HN 1.352 9.582 8.230 -0.000 0.000 0.594 101 G N 0.599 109.403 108.800 0.006 0.000 2.712 101 G HA2 -0.054 3.906 3.960 0.001 0.000 0.686 101 G HA3 -0.054 3.906 3.960 0.001 0.000 0.686 101 G C -0.638 174.160 174.900 -0.169 0.000 1.321 101 G CA -0.486 44.327 45.100 -0.479 0.000 0.813 101 G HN 0.220 8.510 8.290 -0.000 0.000 0.599 102 T N 1.948 116.426 114.554 -0.127 0.000 2.890 102 T HA 0.501 4.851 4.350 0.001 0.000 0.295 102 T C 0.098 174.820 174.700 0.037 0.000 0.993 102 T CA -0.685 61.422 62.100 0.011 0.000 0.979 102 T CB 1.151 70.071 68.868 0.088 0.000 0.967 102 T HN 0.630 8.870 8.240 -0.000 0.000 0.441 103 K N 2.733 123.146 120.400 0.022 0.000 2.284 103 K HA 0.358 4.679 4.320 0.001 0.000 0.287 103 K C -0.482 176.164 176.600 0.077 0.000 1.081 103 K CA -0.724 55.592 56.287 0.048 0.000 0.910 103 K CB 0.738 33.252 32.500 0.024 0.000 1.088 103 K HN 0.280 8.530 8.250 -0.000 0.000 0.478 104 L N 4.039 125.345 121.223 0.138 0.000 2.283 104 L HA 0.129 4.469 4.340 0.001 0.000 0.287 104 L C -0.586 176.338 176.870 0.090 0.000 1.073 104 L CA 0.443 55.352 54.840 0.115 0.000 0.822 104 L CB 0.283 42.464 42.059 0.202 0.000 1.186 104 L HN 0.558 8.788 8.230 -0.000 0.000 0.436 105 E N 4.119 124.351 120.200 0.054 0.000 2.212 105 E HA 0.355 4.706 4.350 0.001 0.000 0.268 105 E C -1.244 175.376 176.600 0.034 0.000 0.902 105 E CA -1.178 55.249 56.400 0.044 0.000 0.779 105 E CB 2.186 31.906 29.700 0.034 0.000 1.172 105 E HN 0.278 8.638 8.360 -0.000 0.000 0.409 106 L N 3.530 124.773 121.223 0.032 0.000 2.361 106 L HA 0.124 4.464 4.340 0.001 0.000 0.278 106 L C 0.192 177.072 176.870 0.018 0.000 1.113 106 L CA 0.366 55.221 54.840 0.024 0.000 0.849 106 L CB -0.147 41.927 42.059 0.025 0.000 1.155 106 L HN 0.508 8.738 8.230 -0.000 0.000 0.452 107 K N 0.000 120.407 120.400 0.012 0.000 2.780 107 K HA 0.000 4.320 4.320 0.001 0.000 0.191 107 K CA 0.000 56.292 56.287 0.009 0.000 0.838 107 K CB 0.000 32.503 32.500 0.006 0.000 1.064 107 K HN 0.000 8.250 8.250 -0.000 0.000 0.543