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 2egc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNLK DVYVSIADYE GDEETAGFQE GVSMEVLERN PNGWWYCQIL DATA SEQUENCE DGVKPFKGWV PSNYLEKKNS GPSSG 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 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.898 174.900 -0.004 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 2 S N 0.323 116.020 115.700 -0.004 0.000 2.430 2 S HA 0.406 4.873 4.470 -0.005 0.000 0.289 2 S C 0.085 174.682 174.600 -0.005 0.000 1.143 2 S CA -0.501 57.696 58.200 -0.004 0.000 1.067 2 S CB 1.375 64.572 63.200 -0.004 0.000 0.964 2 S HN -0.129 8.179 8.310 -0.003 0.000 0.485 3 S N 5.918 121.614 115.700 -0.005 0.000 2.310 3 S HA 0.083 4.550 4.470 -0.005 0.000 0.205 3 S C 0.924 175.520 174.600 -0.006 0.000 1.020 3 S CA 0.443 58.639 58.200 -0.005 0.000 0.939 3 S CB 0.481 63.677 63.200 -0.006 0.000 0.919 3 S HN 0.692 8.999 8.310 -0.005 0.000 0.501 4 G N -0.281 108.515 108.800 -0.007 0.000 1.838 4 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.067 4 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.067 4 G C -0.631 174.264 174.900 -0.008 0.000 1.666 4 G CA -0.038 45.057 45.100 -0.007 0.000 1.135 4 G HN 0.290 8.576 8.290 -0.007 0.000 0.333 5 S N 1.416 117.111 115.700 -0.008 0.000 2.458 5 S HA -0.046 4.418 4.470 -0.010 0.000 0.223 5 S C 0.524 175.119 174.600 -0.009 0.000 1.019 5 S CA 1.125 59.320 58.200 -0.009 0.000 0.937 5 S CB 0.431 63.626 63.200 -0.010 0.000 0.788 5 S HN 0.018 8.323 8.310 -0.008 0.000 0.511 6 S N 2.704 118.399 115.700 -0.009 0.000 2.475 6 S HA 0.176 4.641 4.470 -0.009 0.000 0.281 6 S C -0.436 174.159 174.600 -0.008 0.000 1.198 6 S CA 0.246 58.441 58.200 -0.008 0.000 1.063 6 S CB 0.718 63.913 63.200 -0.008 0.000 0.972 6 S HN -0.256 8.049 8.310 -0.008 0.000 0.486 7 G N 4.327 113.121 108.800 -0.009 0.000 4.399 7 G HA2 -0.028 3.928 3.960 -0.008 0.000 0.159 7 G HA3 -0.028 3.927 3.960 -0.009 0.000 0.159 7 G C -1.303 173.591 174.900 -0.010 0.000 1.458 7 G CA 0.275 45.370 45.100 -0.009 0.000 0.942 7 G HN 0.528 8.812 8.290 -0.010 0.000 0.306 8 N N 0.656 119.349 118.700 -0.012 0.000 2.229 8 N HA 0.270 5.002 4.740 -0.013 0.000 0.298 8 N C -0.431 175.070 175.510 -0.015 0.000 1.114 8 N CA -0.459 52.583 53.050 -0.013 0.000 0.776 8 N CB 1.974 40.452 38.487 -0.014 0.000 1.501 8 N HN 0.014 8.387 8.380 -0.012 0.000 0.474 9 L N 0.196 121.409 121.223 -0.017 0.000 2.452 9 L HA 0.097 4.429 4.340 -0.014 0.000 0.267 9 L C 0.223 177.081 176.870 -0.019 0.000 1.188 9 L CA 0.425 55.254 54.840 -0.017 0.000 0.821 9 L CB 0.430 42.477 42.059 -0.020 0.000 1.102 9 L HN 0.108 8.327 8.230 -0.017 0.000 0.470 10 K N 1.538 121.930 120.400 -0.014 0.000 2.525 10 K HA 0.169 4.476 4.320 -0.022 0.000 0.254 10 K C -1.909 174.696 176.600 0.009 0.000 0.934 10 K CA -0.170 56.109 56.287 -0.012 0.000 0.802 10 K CB 2.063 34.555 32.500 -0.013 0.000 1.295 10 K HN 0.037 8.281 8.250 -0.010 0.000 0.433 11 D N 7.357 127.770 120.400 0.021 0.000 2.446 11 D HA 0.319 5.030 4.640 0.118 0.000 0.251 11 D C -1.770 174.634 176.300 0.172 0.000 1.137 11 D CA -0.056 54.008 54.000 0.108 0.000 0.890 11 D CB 1.414 42.264 40.800 0.083 0.000 1.071 11 D HN 0.462 8.828 8.370 -0.006 0.000 0.528 12 V N 3.961 123.959 119.914 0.141 0.000 2.368 12 V HA 0.074 4.400 4.120 0.105 -0.143 0.266 12 V C -1.262 174.932 176.094 0.166 0.000 1.045 12 V CA 0.067 62.437 62.300 0.116 0.000 0.899 12 V CB 0.280 32.115 31.823 0.020 0.000 1.006 12 V HN 0.439 8.679 8.190 0.083 0.000 0.470 13 Y N 7.657 127.939 120.300 -0.031 0.000 2.377 13 Y HA 0.256 4.904 4.550 -0.001 -0.098 0.339 13 Y C -1.223 174.658 175.900 -0.032 0.000 1.011 13 Y CA -1.324 56.770 58.100 -0.011 0.000 1.093 13 Y CB 3.062 41.541 38.460 0.031 0.000 1.201 13 Y HN -0.020 8.431 8.280 0.284 0.000 0.455 14 V N 2.831 122.775 119.914 0.051 0.000 2.472 14 V HA 0.596 4.885 4.120 0.020 -0.157 0.290 14 V C -0.941 175.191 176.094 0.063 0.000 1.037 14 V CA -3.052 59.266 62.300 0.030 0.000 0.908 14 V CB 2.790 34.611 31.823 -0.003 0.000 0.985 14 V HN 0.031 8.203 8.190 -0.030 0.000 0.454 15 S N 7.241 122.985 115.700 0.073 0.000 2.533 15 S HA 0.084 4.867 4.470 0.158 -0.218 0.282 15 S C 0.933 175.626 174.600 0.155 0.000 1.304 15 S CA -0.196 58.103 58.200 0.164 0.000 1.063 15 S CB 0.545 63.930 63.200 0.308 0.000 0.881 15 S HN -0.186 8.154 8.310 0.051 0.000 0.493 16 I N -2.932 117.723 120.570 0.141 0.000 3.877 16 I HA 0.367 4.571 4.170 0.056 0.000 0.332 16 I C -1.489 174.647 176.117 0.032 0.000 1.525 16 I CA -1.117 60.218 61.300 0.057 0.000 1.146 16 I CB -0.622 37.377 38.000 -0.002 0.000 1.137 16 I HN -0.200 8.112 8.210 0.171 0.000 0.424 17 A N -1.117 121.788 122.820 0.143 0.000 2.585 17 A HA -0.017 4.448 4.320 0.067 -0.105 0.299 17 A C -2.273 175.476 177.584 0.275 0.000 1.047 17 A CA -0.537 51.572 52.037 0.121 0.000 0.723 17 A CB 2.107 21.015 19.000 -0.154 0.000 1.275 17 A HN -0.773 7.463 8.150 0.270 0.075 0.408 18 D N 1.528 122.022 120.400 0.156 0.000 2.351 18 D HA -0.007 4.680 4.640 -0.016 -0.057 0.251 18 D C -1.550 174.754 176.300 0.006 0.000 1.137 18 D CA 0.221 54.245 54.000 0.039 0.000 0.879 18 D CB 0.838 41.653 40.800 0.026 0.000 1.181 18 D HN -0.080 8.359 8.370 0.115 0.000 0.448 19 Y N 6.289 126.233 120.300 -0.594 0.000 2.487 19 Y HA 0.194 4.536 4.550 -0.347 0.000 0.337 19 Y C -0.171 175.495 175.900 -0.390 0.000 1.076 19 Y CA -0.806 56.916 58.100 -0.629 0.000 1.115 19 Y CB 3.550 41.278 38.460 -1.220 0.000 1.235 19 Y HN -0.376 7.501 8.280 -0.671 0.000 0.468 20 E N 5.695 125.394 120.200 -0.834 0.000 2.140 20 E HA -0.080 4.078 4.350 -0.321 0.000 0.191 20 E C -0.180 176.134 176.600 -0.477 0.000 0.973 20 E CA 0.269 56.347 56.400 -0.536 0.000 0.829 20 E CB 0.895 30.329 29.700 -0.444 0.000 0.781 20 E HN 0.348 7.884 8.360 -1.372 0.000 0.466 21 G N -0.581 107.752 108.800 -0.779 0.000 3.429 21 G HA2 -0.323 3.771 3.960 0.133 0.000 0.605 21 G HA3 -0.323 3.649 3.960 -0.003 -0.014 0.605 21 G C -0.219 174.612 174.900 -0.115 0.000 0.973 21 G CA -0.353 44.645 45.100 -0.170 0.000 0.774 21 G HN -0.307 6.873 8.290 -1.850 0.000 0.422 22 D N 4.991 125.379 120.400 -0.019 0.000 2.346 22 D HA -0.058 4.543 4.640 -0.065 0.000 0.249 22 D C 0.561 176.854 176.300 -0.011 0.000 1.308 22 D CA -0.338 53.650 54.000 -0.021 0.000 0.987 22 D CB 0.687 41.496 40.800 0.016 0.000 1.114 22 D HN -0.398 8.035 8.370 0.105 0.000 0.529 23 E N -1.752 118.435 120.200 -0.022 0.000 2.204 23 E HA -0.281 4.055 4.350 -0.025 0.000 0.194 23 E C 0.531 177.124 176.600 -0.012 0.000 0.989 23 E CA 2.243 58.631 56.400 -0.021 0.000 0.824 23 E CB -0.071 29.613 29.700 -0.027 0.000 0.756 23 E HN 0.168 8.513 8.360 -0.026 0.000 0.477 24 E N -1.477 118.714 120.200 -0.016 0.000 2.102 24 E HA 0.014 4.353 4.350 -0.017 0.000 0.190 24 E C 0.305 176.916 176.600 0.018 0.000 0.971 24 E CA 0.386 56.771 56.400 -0.024 0.000 0.821 24 E CB -0.296 29.357 29.700 -0.079 0.000 0.777 24 E HN 0.144 8.463 8.360 -0.021 0.028 0.460 25 T N -3.257 111.325 114.554 0.046 0.000 2.810 25 T HA -0.015 4.440 4.350 0.176 0.000 0.277 25 T C -0.869 173.960 174.700 0.215 0.000 0.973 25 T CA -1.237 60.963 62.100 0.166 0.000 0.949 25 T CB 1.067 70.091 68.868 0.261 0.000 1.075 25 T HN -0.680 7.576 8.240 0.027 0.000 0.537 26 A N -0.435 122.581 122.820 0.327 0.000 2.294 26 A HA 0.331 4.723 4.320 0.121 0.000 0.330 26 A C -1.078 176.754 177.584 0.414 0.000 1.133 26 A CA -0.930 51.271 52.037 0.273 0.000 0.836 26 A CB 1.954 21.138 19.000 0.307 0.000 1.190 26 A HN 0.161 8.564 8.150 0.422 0.000 0.492 27 G N -1.709 107.247 108.800 0.259 0.000 2.471 27 G HA2 0.465 4.655 3.960 0.383 0.000 0.332 27 G HA3 0.465 4.586 3.960 0.073 -0.117 0.332 27 G C -1.952 173.274 174.900 0.543 0.000 1.176 27 G CA -0.962 44.313 45.100 0.292 0.000 0.949 27 G HN -0.052 8.260 8.290 0.038 0.000 0.488 28 F N -3.994 116.133 119.950 0.295 0.000 3.169 28 F HA 0.367 5.122 4.527 0.380 0.000 0.325 28 F C -2.688 173.240 175.800 0.215 0.000 1.175 28 F CA -1.761 56.422 58.000 0.304 0.000 0.887 28 F CB 2.146 41.311 39.000 0.275 0.000 1.457 28 F HN -0.397 7.794 8.300 -0.183 0.000 0.496 29 Q N -1.818 118.200 119.800 0.363 0.000 2.423 29 Q HA 0.229 4.743 4.340 0.063 -0.136 0.278 29 Q C -1.474 174.703 176.000 0.294 0.000 1.097 29 Q CA -2.250 53.672 55.803 0.198 0.000 0.809 29 Q CB 3.253 32.078 28.738 0.145 0.000 1.391 29 Q HN -0.016 8.570 8.270 0.526 0.000 0.428 30 E N 5.323 125.645 120.200 0.203 0.000 2.406 30 E HA -0.530 3.987 4.350 0.278 0.000 0.258 30 E C 0.412 177.095 176.600 0.140 0.000 1.043 30 E CA 1.265 57.783 56.400 0.197 0.000 0.929 30 E CB -0.611 29.167 29.700 0.130 0.000 0.969 30 E HN 0.517 8.957 8.360 0.134 0.000 0.462 31 G N 6.747 115.627 108.800 0.133 0.000 2.151 31 G HA2 -0.288 3.709 3.960 0.061 0.000 0.140 31 G HA3 -0.288 3.715 3.960 0.070 0.000 0.140 31 G C -1.323 173.618 174.900 0.068 0.000 1.020 31 G CA -0.442 44.706 45.100 0.081 0.000 0.688 31 G HN 0.682 9.070 8.290 0.162 0.000 0.500 32 V N -4.012 115.953 119.914 0.085 0.000 2.834 32 V HA 0.506 4.639 4.120 0.021 0.000 0.313 32 V C -1.467 174.622 176.094 -0.009 0.000 1.060 32 V CA -2.271 60.050 62.300 0.035 0.000 0.989 32 V CB 1.995 33.845 31.823 0.045 0.000 1.041 32 V HN -0.082 8.186 8.190 0.129 0.000 0.459 33 S N 2.742 118.416 115.700 -0.044 0.000 2.448 33 S HA 0.256 4.707 4.470 -0.032 0.000 0.320 33 S C -0.972 173.575 174.600 -0.088 0.000 1.071 33 S CA -0.318 57.852 58.200 -0.051 0.000 1.113 33 S CB 0.007 63.180 63.200 -0.044 0.000 0.972 33 S HN 0.227 8.505 8.310 -0.053 0.000 0.465 34 M N 4.758 124.311 119.600 -0.080 0.000 2.705 34 M HA 0.534 5.161 4.480 -0.154 -0.239 0.311 34 M C -1.227 175.037 176.300 -0.060 0.000 1.214 34 M CA -1.129 54.101 55.300 -0.115 0.000 0.920 34 M CB 4.545 37.044 32.600 -0.167 0.000 1.687 34 M HN 0.148 8.412 8.290 -0.043 0.000 0.481 35 E N 1.651 121.793 120.200 -0.096 0.000 2.235 35 E HA 0.370 4.840 4.350 -0.009 -0.125 0.252 35 E C -0.216 176.321 176.600 -0.106 0.000 0.886 35 E CA -1.341 55.019 56.400 -0.067 0.000 0.767 35 E CB 2.658 32.312 29.700 -0.076 0.000 1.205 35 E HN 0.024 8.380 8.360 -0.148 -0.085 0.421 36 V N 7.290 127.151 119.914 -0.088 0.000 2.506 36 V HA -0.441 3.586 4.120 -0.154 0.000 0.296 36 V C -0.909 175.091 176.094 -0.157 0.000 1.004 36 V CA 2.679 64.883 62.300 -0.160 0.000 1.150 36 V CB -0.746 30.909 31.823 -0.280 0.000 0.911 36 V HN 0.573 8.752 8.190 -0.019 0.000 0.476 37 L N 7.159 128.282 121.223 -0.167 0.000 2.356 37 L HA 0.179 4.455 4.340 -0.107 0.000 0.193 37 L C 0.829 177.632 176.870 -0.111 0.000 1.087 37 L CA 0.729 55.493 54.840 -0.126 0.000 0.817 37 L CB 0.707 42.697 42.059 -0.115 0.000 1.035 37 L HN 0.581 8.596 8.230 -0.188 0.103 0.482 38 E N -2.405 117.719 120.200 -0.125 0.000 2.378 38 E HA 0.310 4.618 4.350 -0.071 0.000 0.265 38 E C -1.891 174.679 176.600 -0.049 0.000 0.932 38 E CA -1.734 54.616 56.400 -0.084 0.000 0.795 38 E CB 3.889 33.560 29.700 -0.049 0.000 1.296 38 E HN -0.652 7.615 8.360 -0.154 0.000 0.438 39 R N 0.707 121.247 120.500 0.067 0.000 2.510 39 R HA 0.148 4.781 4.340 0.488 0.000 0.287 39 R C -1.255 175.279 176.300 0.390 0.000 1.084 39 R CA -0.977 55.204 56.100 0.135 0.000 0.934 39 R CB 2.310 32.244 30.300 -0.610 0.000 1.201 39 R HN 0.270 8.593 8.270 0.089 0.000 0.431 40 N N 4.714 123.814 118.700 0.667 0.000 2.476 40 N HA 0.432 5.342 4.740 0.283 0.000 0.275 40 N C -0.360 175.344 175.510 0.323 0.000 1.190 40 N CA -2.577 50.707 53.050 0.390 0.000 0.977 40 N CB 0.177 38.804 38.487 0.233 0.000 1.200 40 N HN 0.213 9.191 8.380 0.996 0.000 0.515 41 P HA -0.001 4.520 4.420 0.168 0.000 0.230 41 P C -1.003 176.393 177.300 0.160 0.000 1.158 41 P CA 1.963 65.157 63.100 0.157 0.000 0.769 41 P CB -0.123 31.633 31.700 0.093 0.000 0.807 42 N N -3.076 115.729 118.700 0.176 0.000 2.416 42 N HA -0.133 4.686 4.740 0.132 0.000 0.177 42 N C 0.992 176.624 175.510 0.204 0.000 1.036 42 N CA -0.248 52.908 53.050 0.178 0.000 0.901 42 N CB -0.910 37.683 38.487 0.177 0.000 0.976 42 N HN -0.139 8.289 8.380 0.179 0.059 0.444 43 G N -1.696 107.247 108.800 0.239 0.000 2.428 43 G HA2 -0.190 3.858 3.960 0.146 0.000 0.199 43 G HA3 -0.190 3.722 3.960 -0.080 0.000 0.199 43 G C -0.813 173.961 174.900 -0.210 0.000 1.005 43 G CA -0.533 44.592 45.100 0.041 0.000 0.671 43 G HN -0.489 7.846 8.290 0.325 0.150 0.485 44 W N 2.769 124.074 121.300 0.009 0.000 2.303 44 W HA 0.001 4.733 4.660 -0.090 -0.126 0.318 44 W C -0.723 176.155 176.519 0.599 0.000 1.362 44 W CA 1.078 58.497 57.345 0.123 0.000 1.234 44 W CB 0.119 29.684 29.460 0.175 0.000 1.248 44 W HN -0.218 8.488 8.180 0.509 -0.221 0.546 45 W N 2.021 123.617 121.300 0.493 0.000 2.689 45 W HA 0.247 5.213 4.660 0.416 -0.056 0.340 45 W C -1.572 174.981 176.519 0.057 0.000 1.060 45 W CA -3.287 54.228 57.345 0.283 0.000 1.218 45 W CB 2.277 31.742 29.460 0.008 0.000 1.410 45 W HN 0.820 9.136 8.180 0.226 0.000 0.528 46 Y N 2.749 122.768 120.300 -0.469 0.000 2.535 46 Y HA 0.071 4.144 4.550 -0.795 0.000 0.349 46 Y C -1.213 174.457 175.900 -0.382 0.000 0.992 46 Y CA -0.115 57.463 58.100 -0.869 0.000 1.248 46 Y CB -0.257 37.260 38.460 -1.572 0.000 1.124 46 Y HN 0.284 8.296 8.280 -0.235 0.127 0.520 47 C N 5.036 124.065 119.300 -0.452 0.000 2.604 47 C HA 0.217 4.657 4.460 -0.304 -0.162 0.416 47 C C -1.794 172.901 174.990 -0.492 0.000 1.566 47 C CA -2.376 56.420 59.018 -0.370 0.000 1.812 47 C CB 3.569 31.170 27.740 -0.231 0.000 2.028 47 C HN -0.056 7.948 8.230 -0.377 0.000 0.489 48 Q N -0.037 119.562 119.800 -0.335 0.000 2.414 48 Q HA 0.202 4.332 4.340 -0.349 0.000 0.256 48 Q C -0.840 174.995 176.000 -0.275 0.000 0.974 48 Q CA -1.098 54.521 55.803 -0.308 0.000 0.723 48 Q CB 1.253 29.843 28.738 -0.246 0.000 1.281 48 Q HN 0.156 8.355 8.270 -0.261 -0.086 0.470 49 I N 7.696 128.055 120.570 -0.352 0.000 2.664 49 I HA -0.303 3.669 4.170 -0.329 0.000 0.284 49 I C -0.609 175.288 176.117 -0.368 0.000 1.154 49 I CA 1.533 62.572 61.300 -0.434 0.000 1.402 49 I CB -0.247 37.256 38.000 -0.827 0.000 1.395 49 I HN 0.403 8.403 8.210 -0.350 0.000 0.545 50 L N 7.684 128.764 121.223 -0.239 0.000 3.001 50 L HA 0.006 4.245 4.340 -0.169 0.000 0.234 50 L C -0.347 176.439 176.870 -0.140 0.000 1.321 50 L CA -0.437 54.303 54.840 -0.166 0.000 1.138 50 L CB -1.398 40.594 42.059 -0.112 0.000 1.503 50 L HN 0.310 8.311 8.230 -0.207 0.105 0.487 51 D N -0.260 120.027 120.400 -0.189 0.000 2.158 51 D HA -0.325 4.269 4.640 -0.077 0.000 0.197 51 D C 1.504 177.769 176.300 -0.059 0.000 0.995 51 D CA 2.403 56.337 54.000 -0.111 0.000 0.846 51 D CB 0.326 41.055 40.800 -0.118 0.000 0.941 51 D HN -0.126 7.969 8.370 -0.304 0.092 0.456 52 G N -1.851 106.911 108.800 -0.064 0.000 3.757 52 G HA2 -0.393 3.546 3.960 -0.035 0.000 0.215 52 G HA3 -0.393 3.553 3.960 -0.024 0.000 0.215 52 G C 0.630 175.526 174.900 -0.007 0.000 1.411 52 G CA 0.868 45.949 45.100 -0.031 0.000 0.896 52 G HN 0.054 8.266 8.290 -0.097 0.019 0.581 53 V N 2.112 122.030 119.914 0.008 0.000 2.626 53 V HA -0.132 4.002 4.120 0.023 0.000 0.252 53 V C -1.040 175.084 176.094 0.050 0.000 1.067 53 V CA 1.638 63.955 62.300 0.028 0.000 1.081 53 V CB 0.299 32.144 31.823 0.035 0.000 0.686 53 V HN -0.491 7.642 8.190 0.004 0.060 0.468 54 K N -5.026 115.410 120.400 0.060 0.000 3.204 54 K HA 0.266 4.652 4.320 0.110 0.000 0.196 54 K C -2.564 174.110 176.600 0.124 0.000 1.229 54 K CA -1.802 54.561 56.287 0.127 0.000 0.820 54 K CB -0.801 31.812 32.500 0.189 0.000 1.130 54 K HN -0.535 7.699 8.250 0.029 0.033 0.569 55 P HA 0.037 4.287 4.420 -0.435 -0.091 0.272 55 P C -1.668 175.612 177.300 -0.033 0.000 1.223 55 P CA -0.061 62.930 63.100 -0.181 0.000 0.784 55 P CB 0.560 32.190 31.700 -0.116 0.000 0.923 56 F N -4.015 115.931 119.950 -0.007 0.000 2.744 56 F HA 0.284 4.809 4.527 -0.004 0.000 0.311 56 F C -2.508 173.261 175.800 -0.052 0.000 1.144 56 F CA -1.421 56.576 58.000 -0.005 0.000 0.938 56 F CB 1.628 40.648 39.000 0.033 0.000 1.292 56 F HN -0.181 7.693 8.300 -0.710 0.000 0.444 57 K N 0.326 120.848 120.400 0.203 0.000 2.416 57 K HA 0.424 4.629 4.320 -0.193 0.000 0.244 57 K C -0.636 176.048 176.600 0.141 0.000 1.044 57 K CA -1.467 54.793 56.287 -0.045 0.000 0.972 57 K CB 2.590 34.943 32.500 -0.245 0.000 1.286 57 K HN 0.110 8.509 8.250 0.249 0.000 0.500 58 G N -1.715 107.078 108.800 -0.012 0.000 2.196 58 G HA2 0.050 4.390 3.960 0.634 0.000 0.215 58 G HA3 0.050 4.228 3.960 0.364 0.000 0.215 58 G C -1.122 174.008 174.900 0.383 0.000 1.640 58 G CA -0.680 44.642 45.100 0.370 0.000 0.946 58 G HN -0.497 7.420 8.290 -0.621 0.000 0.710 59 W N 3.731 125.366 121.300 0.559 0.000 2.520 59 W HA -0.069 5.132 4.660 0.585 -0.190 0.337 59 W C -0.019 176.866 176.519 0.609 0.000 1.406 59 W CA 1.394 59.074 57.345 0.557 0.000 1.318 59 W CB -0.497 29.219 29.460 0.425 0.000 1.338 59 W HN 0.187 8.970 8.180 1.004 0.000 0.570 60 V N -1.701 118.539 119.914 0.544 0.000 2.919 60 V HA 0.575 4.932 4.120 0.395 0.000 0.316 60 V C -1.911 173.994 176.094 -0.314 0.000 1.077 60 V CA -4.246 58.165 62.300 0.186 0.000 0.977 60 V CB 1.758 33.520 31.823 -0.102 0.000 1.039 60 V HN 0.770 9.194 8.190 0.389 0.000 0.441 61 P HA 0.178 3.675 4.420 -1.538 0.000 0.271 61 P C 0.373 177.264 177.300 -0.682 0.000 1.233 61 P CA -0.347 62.071 63.100 -1.137 0.000 0.764 61 P CB -0.167 30.869 31.700 -1.106 0.000 0.825 62 S N 6.355 121.480 115.700 -0.958 0.000 2.420 62 S HA -0.523 3.354 4.470 -0.989 0.000 0.237 62 S C 1.896 176.201 174.600 -0.492 0.000 1.023 62 S CA 3.391 60.928 58.200 -1.105 0.000 0.991 62 S CB -0.510 61.418 63.200 -2.120 0.000 0.792 62 S HN 0.115 7.742 8.310 -1.137 0.000 0.488 63 N N 0.138 118.629 118.700 -0.348 0.000 2.289 63 N HA -0.184 4.453 4.740 -0.172 0.000 0.184 63 N C 0.287 175.731 175.510 -0.110 0.000 1.016 63 N CA 2.026 54.975 53.050 -0.169 0.000 0.872 63 N CB -0.472 37.944 38.487 -0.118 0.000 0.973 63 N HN 0.178 8.257 8.380 -0.446 0.034 0.433 64 Y N -2.985 117.197 120.300 -0.197 0.000 2.645 64 Y HA 0.084 4.633 4.550 -0.001 0.000 0.307 64 Y C -1.708 174.186 175.900 -0.010 0.000 1.151 64 Y CA -0.354 57.721 58.100 -0.040 0.000 1.291 64 Y CB -0.552 37.953 38.460 0.075 0.000 1.135 64 Y HN -0.191 8.003 8.280 0.121 0.159 0.523 65 L N -2.991 118.280 121.223 0.080 0.000 2.431 65 L HA 0.457 5.032 4.340 0.167 -0.134 0.266 65 L C -1.395 175.638 176.870 0.272 0.000 0.978 65 L CA -1.152 53.797 54.840 0.181 0.000 0.822 65 L CB 3.914 46.083 42.059 0.183 0.000 1.310 65 L HN -0.565 7.497 8.230 0.012 0.175 0.409 66 E N 2.291 122.632 120.200 0.235 0.000 2.292 66 E HA 0.281 4.712 4.350 0.135 0.000 0.272 66 E C -1.298 175.101 176.600 -0.334 0.000 0.881 66 E CA -2.200 54.230 56.400 0.050 0.000 0.754 66 E CB 4.465 34.160 29.700 -0.008 0.000 1.201 66 E HN 0.078 8.557 8.360 0.199 0.000 0.425 67 K N 7.025 127.062 120.400 -0.604 0.000 2.430 67 K HA -0.227 2.965 4.320 -1.880 0.000 0.280 67 K C 0.126 176.457 176.600 -0.450 0.000 1.063 67 K CA 1.245 56.977 56.287 -0.926 0.000 1.071 67 K CB 0.246 32.450 32.500 -0.492 0.000 0.899 67 K HN 0.584 8.673 8.250 -0.268 0.000 0.473 68 K N 9.734 129.889 120.400 -0.408 0.000 2.518 68 K HA 0.033 4.257 4.320 -0.161 0.000 0.244 68 K C -0.680 175.831 176.600 -0.149 0.000 1.232 68 K CA -0.700 55.467 56.287 -0.200 0.000 1.189 68 K CB -1.350 31.069 32.500 -0.137 0.000 1.737 68 K HN -0.003 7.916 8.250 -0.553 0.000 0.333 69 N N 1.234 119.851 118.700 -0.139 0.000 2.120 69 N HA -0.162 4.524 4.740 -0.090 0.000 0.188 69 N C 0.176 175.647 175.510 -0.065 0.000 1.024 69 N CA 1.665 54.659 53.050 -0.092 0.000 0.852 69 N CB 0.483 38.923 38.487 -0.078 0.000 1.003 69 N HN -0.383 7.844 8.380 -0.157 0.059 0.424 70 S N -0.157 115.507 115.700 -0.061 0.000 2.603 70 S HA 0.097 4.544 4.470 -0.038 0.000 0.268 70 S C -0.911 173.664 174.600 -0.041 0.000 1.317 70 S CA 0.803 58.977 58.200 -0.044 0.000 1.012 70 S CB 1.327 64.504 63.200 -0.039 0.000 0.926 70 S HN -0.065 8.203 8.310 -0.070 0.000 0.539 71 G N -0.408 108.373 108.800 -0.031 0.000 2.680 71 G HA2 0.380 4.322 3.960 -0.030 0.000 0.290 71 G HA3 0.380 4.324 3.960 -0.026 0.000 0.290 71 G C -2.802 172.085 174.900 -0.021 0.000 1.355 71 G CA -1.932 43.152 45.100 -0.027 0.000 0.903 71 G HN 0.007 8.280 8.290 -0.028 0.000 0.474 72 P HA 0.096 4.508 4.420 -0.014 0.000 0.272 72 P C -0.630 176.663 177.300 -0.013 0.000 1.240 72 P CA -0.470 62.621 63.100 -0.014 0.000 0.791 72 P CB 0.801 32.493 31.700 -0.013 0.000 0.978 73 S N -2.052 113.642 115.700 -0.011 0.000 3.749 73 S HA -0.249 4.216 4.470 -0.008 0.000 0.348 73 S C -0.578 174.016 174.600 -0.010 0.000 1.045 73 S CA 0.406 58.601 58.200 -0.009 0.000 1.051 73 S CB -0.836 62.358 63.200 -0.009 0.000 0.898 73 S HN 0.142 8.446 8.310 -0.010 0.000 0.472 74 S N 1.412 117.105 115.700 -0.011 0.000 2.464 74 S HA 0.089 4.552 4.470 -0.012 0.000 0.313 74 S C -0.359 174.235 174.600 -0.010 0.000 1.078 74 S CA 0.227 58.420 58.200 -0.011 0.000 1.096 74 S CB -0.302 62.890 63.200 -0.013 0.000 1.032 74 S HN -0.175 8.128 8.310 -0.011 0.000 0.498 75 G N 0.000 108.795 108.800 -0.009 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 75 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 75 G HN 0.000 8.285 8.290 -0.009 0.000 0.925