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 2edq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPSK FIEGLRNEEA TEGDTATLWC ELSKAAPVEW RKGHETLRDG DATA SEQUENCE DRHSLRQDGS RCELQIRGLA VVDAGEYSCV CGQERTSATL TVRALPARFI DATA SEQUENCE ESGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.161 115.860 115.700 -0.000 0.000 2.751 2 S HA 0.748 5.218 4.470 -0.000 0.000 0.310 2 S C -0.823 173.777 174.600 -0.001 0.000 1.128 2 S CA -0.258 57.942 58.200 -0.000 0.000 0.931 2 S CB 1.952 65.152 63.200 -0.000 0.000 1.177 2 S HN 0.451 8.761 8.310 -0.000 0.000 0.530 3 S N -0.600 115.100 115.700 -0.001 0.000 2.759 3 S HA 0.596 5.065 4.470 -0.001 0.000 0.310 3 S C -0.444 174.155 174.600 -0.002 0.000 1.123 3 S CA -0.919 57.280 58.200 -0.001 0.000 0.959 3 S CB 1.857 65.057 63.200 -0.001 0.000 1.172 3 S HN 0.427 8.737 8.310 -0.001 0.000 0.539 4 G N 0.574 109.372 108.800 -0.002 0.000 3.134 4 G HA2 0.163 4.122 3.960 -0.002 0.000 0.158 4 G HA3 0.163 4.121 3.960 -0.003 0.000 0.158 4 G C -1.373 173.525 174.900 -0.004 0.000 1.334 4 G CA -0.209 44.890 45.100 -0.003 0.000 1.001 4 G HN -0.091 8.198 8.290 -0.002 0.000 0.600 5 S N 1.353 117.050 115.700 -0.006 0.000 2.596 5 S HA 0.302 4.767 4.470 -0.008 0.000 0.318 5 S C -1.231 173.363 174.600 -0.010 0.000 1.097 5 S CA -0.314 57.881 58.200 -0.008 0.000 1.080 5 S CB 1.287 64.481 63.200 -0.009 0.000 0.991 5 S HN -0.103 8.204 8.310 -0.006 0.000 0.471 6 S N 4.230 119.923 115.700 -0.011 0.000 2.500 6 S HA 0.260 4.723 4.470 -0.011 0.000 0.301 6 S C 0.173 174.764 174.600 -0.016 0.000 1.092 6 S CA -0.583 57.610 58.200 -0.011 0.000 1.030 6 S CB 1.729 64.924 63.200 -0.008 0.000 1.031 6 S HN 0.115 8.419 8.310 -0.010 0.000 0.483 7 G N 3.005 111.794 108.800 -0.018 0.000 2.722 7 G HA2 -0.164 3.783 3.960 -0.021 0.000 0.686 7 G HA3 -0.164 3.783 3.960 -0.022 0.000 0.686 7 G C -2.146 172.735 174.900 -0.032 0.000 1.282 7 G CA -1.012 44.074 45.100 -0.023 0.000 0.817 7 G HN 0.073 8.354 8.290 -0.016 0.000 0.605 8 P HA 0.187 4.577 4.420 -0.050 0.000 0.288 8 P C -1.377 175.875 177.300 -0.080 0.000 1.291 8 P CA -1.053 62.014 63.100 -0.055 0.000 0.766 8 P CB 0.927 32.595 31.700 -0.053 0.000 1.242 9 S N -1.523 114.108 115.700 -0.116 0.000 2.411 9 S HA 0.111 4.490 4.470 -0.151 0.000 0.294 9 S C -0.725 173.716 174.600 -0.264 0.000 1.115 9 S CA -0.456 57.634 58.200 -0.183 0.000 1.071 9 S CB 0.689 63.762 63.200 -0.211 0.000 0.967 9 S HN -0.113 8.132 8.310 -0.108 0.000 0.488 10 K N 5.269 125.527 120.400 -0.237 0.000 2.345 10 K HA 0.314 4.468 4.320 -0.276 0.000 0.255 10 K C -0.650 175.820 176.600 -0.216 0.000 0.934 10 K CA -1.725 54.430 56.287 -0.219 0.000 0.801 10 K CB 3.324 35.776 32.500 -0.081 0.000 1.137 10 K HN -0.100 8.044 8.250 -0.175 0.000 0.424 11 F N 3.615 123.544 119.950 -0.035 0.000 2.543 11 F HA -0.091 4.604 4.527 -0.026 -0.184 0.375 11 F C 1.075 176.860 175.800 -0.026 0.000 1.075 11 F CA 1.175 59.151 58.000 -0.039 0.000 1.225 11 F CB -0.233 38.721 39.000 -0.076 0.000 1.099 11 F HN 0.462 8.677 8.300 -0.142 0.000 0.561 12 I N 4.246 124.916 120.570 0.166 0.000 2.385 12 I HA -0.154 4.064 4.170 0.080 0.000 0.244 12 I C 1.193 177.360 176.117 0.082 0.000 1.089 12 I CA 1.692 63.054 61.300 0.104 0.000 1.410 12 I CB -0.818 37.241 38.000 0.098 0.000 1.117 12 I HN -0.005 8.318 8.210 0.188 0.000 0.429 13 E N 0.017 120.262 120.200 0.076 0.000 2.190 13 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 13 E C 0.637 177.170 176.600 -0.113 0.000 0.978 13 E CA -0.144 56.243 56.400 -0.021 0.000 0.839 13 E CB 0.424 30.083 29.700 -0.068 0.000 0.787 13 E HN -0.241 8.194 8.360 0.125 0.000 0.473 14 G N -1.019 107.717 108.800 -0.108 0.000 2.846 14 G HA2 -0.406 3.341 3.960 -0.355 0.000 0.660 14 G HA3 -0.406 3.434 3.960 -0.199 0.000 0.660 14 G C -1.137 173.546 174.900 -0.362 0.000 1.464 14 G CA -0.427 44.523 45.100 -0.249 0.000 0.891 14 G HN -0.227 8.069 8.290 0.009 0.000 0.552 15 L N 0.122 121.098 121.223 -0.412 0.000 2.380 15 L HA 0.049 4.166 4.340 -0.371 0.000 0.273 15 L C 0.232 176.958 176.870 -0.240 0.000 1.138 15 L CA -0.112 54.526 54.840 -0.337 0.000 0.832 15 L CB 0.531 42.404 42.059 -0.310 0.000 1.124 15 L HN -0.187 7.744 8.230 -0.499 0.000 0.454 16 R N 0.798 121.170 120.500 -0.214 0.000 2.832 16 R HA 0.194 4.459 4.340 -0.126 0.000 0.271 16 R C -1.338 174.907 176.300 -0.091 0.000 0.996 16 R CA -1.680 54.334 56.100 -0.144 0.000 0.977 16 R CB 1.924 32.136 30.300 -0.146 0.000 1.168 16 R HN 0.138 8.258 8.270 -0.250 0.000 0.482 17 N N 0.631 119.296 118.700 -0.057 0.000 2.394 17 N HA -0.170 4.780 4.740 -0.013 -0.217 0.277 17 N C -0.316 175.179 175.510 -0.026 0.000 1.346 17 N CA 0.798 53.832 53.050 -0.027 0.000 0.910 17 N CB -0.039 38.438 38.487 -0.017 0.000 1.201 17 N HN 0.143 8.488 8.380 -0.058 0.000 0.488 18 E N 5.390 125.577 120.200 -0.021 0.000 2.046 18 E HA 0.126 4.462 4.350 -0.024 0.000 0.279 18 E C -1.682 174.912 176.600 -0.009 0.000 0.989 18 E CA -0.906 55.479 56.400 -0.026 0.000 0.798 18 E CB 1.358 31.025 29.700 -0.055 0.000 1.086 18 E HN -0.191 8.162 8.360 -0.011 0.000 0.399 19 E N 7.932 128.130 120.200 -0.003 0.000 2.092 19 E HA 0.316 4.838 4.350 0.010 -0.165 0.271 19 E C -1.491 175.111 176.600 0.002 0.000 0.919 19 E CA -1.232 55.171 56.400 0.005 0.000 0.760 19 E CB 1.106 30.810 29.700 0.007 0.000 1.106 19 E HN 0.440 8.798 8.360 -0.004 0.000 0.408 20 A N 7.307 130.129 122.820 0.002 0.000 2.443 20 A HA 0.430 4.750 4.320 -0.000 0.000 0.278 20 A C -2.196 175.390 177.584 0.003 0.000 1.252 20 A CA -1.748 50.288 52.037 -0.001 0.000 0.816 20 A CB 3.906 22.899 19.000 -0.011 0.000 1.369 20 A HN 0.948 9.102 8.150 0.006 0.000 0.446 21 T N 0.660 115.214 114.554 0.000 0.000 2.824 21 T HA 0.164 4.517 4.350 0.006 0.000 0.280 21 T C -0.585 174.116 174.700 0.001 0.000 0.995 21 T CA -0.866 61.235 62.100 0.003 0.000 1.009 21 T CB 1.740 70.609 68.868 0.002 0.000 0.955 21 T HN 0.219 8.457 8.240 -0.003 0.000 0.452 22 E N 4.910 125.113 120.200 0.006 0.000 2.537 22 E HA -0.651 3.703 4.350 0.007 0.000 0.269 22 E C 1.390 177.990 176.600 -0.001 0.000 1.038 22 E CA 2.429 58.832 56.400 0.005 0.000 0.977 22 E CB 0.404 30.110 29.700 0.009 0.000 0.973 22 E HN 0.122 8.374 8.360 0.008 0.114 0.456 23 G N 6.958 115.755 108.800 -0.005 0.000 2.640 23 G HA2 -0.449 3.504 3.960 -0.012 0.000 0.226 23 G HA3 -0.449 3.506 3.960 -0.009 0.000 0.226 23 G C 0.081 174.969 174.900 -0.019 0.000 1.222 23 G CA 0.456 45.549 45.100 -0.011 0.000 0.729 23 G HN 0.333 8.621 8.290 -0.003 0.000 0.516 24 D N 2.959 123.349 120.400 -0.017 0.000 2.278 24 D HA 0.010 4.636 4.640 -0.024 0.000 0.240 24 D C -1.001 175.278 176.300 -0.035 0.000 1.347 24 D CA 1.500 55.486 54.000 -0.023 0.000 0.945 24 D CB 0.458 41.247 40.800 -0.019 0.000 1.175 24 D HN -0.366 7.903 8.370 -0.012 0.093 0.519 25 T N 0.593 115.122 114.554 -0.042 0.000 2.912 25 T HA 0.216 4.665 4.350 -0.068 -0.139 0.326 25 T C -0.941 173.720 174.700 -0.065 0.000 1.080 25 T CA -0.273 61.791 62.100 -0.060 0.000 1.000 25 T CB 0.879 69.708 68.868 -0.066 0.000 1.008 25 T HN -0.001 8.217 8.240 -0.036 0.000 0.473 26 A N 7.942 130.716 122.820 -0.075 0.000 2.540 26 A HA -0.077 4.205 4.320 -0.063 0.000 0.239 26 A C -1.658 175.858 177.584 -0.115 0.000 1.061 26 A CA 0.509 52.493 52.037 -0.090 0.000 0.758 26 A CB 0.402 19.332 19.000 -0.116 0.000 0.991 26 A HN 0.535 8.642 8.150 -0.072 0.000 0.502 27 T N 4.682 119.185 114.554 -0.084 0.000 2.965 27 T HA 0.664 5.155 4.350 -0.138 -0.224 0.306 27 T C -0.960 173.730 174.700 -0.017 0.000 0.991 27 T CA -0.403 61.652 62.100 -0.074 0.000 1.001 27 T CB 1.495 70.346 68.868 -0.028 0.000 0.984 27 T HN -0.126 8.080 8.240 -0.056 0.000 0.446 28 L N 6.197 127.379 121.223 -0.068 0.000 2.334 28 L HA 0.399 4.919 4.340 0.068 -0.139 0.272 28 L C -1.349 175.679 176.870 0.263 0.000 1.020 28 L CA -1.348 53.526 54.840 0.058 0.000 0.812 28 L CB 3.272 45.373 42.059 0.070 0.000 1.264 28 L HN 0.269 8.377 8.230 -0.203 0.000 0.439 29 W N -1.938 119.484 121.300 0.204 0.000 3.118 29 W HA 0.735 5.775 4.660 0.398 -0.142 0.328 29 W C -2.558 174.094 176.519 0.222 0.000 1.239 29 W CA -1.787 55.712 57.345 0.255 0.000 1.176 29 W CB 3.453 32.990 29.460 0.127 0.000 1.433 29 W HN -0.147 8.011 8.180 -0.037 0.000 0.562 30 C N -2.361 117.213 119.300 0.457 0.000 3.006 30 C HA 0.429 4.615 4.460 -0.456 0.000 0.359 30 C C -1.513 173.770 174.990 0.488 0.000 1.103 30 C CA -1.681 57.409 59.018 0.120 0.000 1.286 30 C CB 3.481 31.198 27.740 -0.038 0.000 1.694 30 C HN 0.190 8.866 8.230 0.743 0.000 0.511 31 E N 2.497 122.967 120.200 0.449 0.000 2.374 31 E HA 0.280 4.999 4.350 0.417 -0.119 0.260 31 E C -1.026 175.728 176.600 0.256 0.000 1.101 31 E CA 0.340 56.980 56.400 0.401 0.000 0.907 31 E CB 1.294 31.213 29.700 0.365 0.000 1.014 31 E HN 0.425 8.940 8.360 0.258 0.000 0.427 32 L N 2.815 124.122 121.223 0.141 0.000 2.410 32 L HA 0.370 4.663 4.340 -0.077 0.000 0.270 32 L C -0.606 176.258 176.870 -0.011 0.000 0.983 32 L CA -1.785 53.053 54.840 -0.003 0.000 0.822 32 L CB 3.126 45.159 42.059 -0.043 0.000 1.285 32 L HN -0.341 7.979 8.230 0.149 0.000 0.409 33 S N 4.258 119.925 115.700 -0.055 0.000 2.402 33 S HA -0.258 4.210 4.470 -0.004 0.000 0.233 33 S C -0.046 174.537 174.600 -0.029 0.000 1.030 33 S CA 2.488 60.668 58.200 -0.033 0.000 1.003 33 S CB 0.426 63.596 63.200 -0.051 0.000 0.813 33 S HN 0.525 8.664 8.310 -0.110 0.105 0.477 34 K N -3.603 116.768 120.400 -0.048 0.000 2.512 34 K HA 0.143 4.453 4.320 -0.018 0.000 0.263 34 K C -1.775 174.808 176.600 -0.028 0.000 0.966 34 K CA -1.629 54.638 56.287 -0.033 0.000 0.851 34 K CB 1.500 33.975 32.500 -0.041 0.000 1.395 34 K HN -0.813 7.360 8.250 -0.079 0.029 0.440 35 A N 2.101 124.914 122.820 -0.012 0.000 2.395 35 A HA 0.083 4.544 4.320 0.009 -0.136 0.286 35 A C -0.849 176.731 177.584 -0.006 0.000 1.193 35 A CA 0.259 52.296 52.037 0.000 0.000 0.852 35 A CB -0.667 18.338 19.000 0.008 0.000 1.118 35 A HN 0.319 8.464 8.150 -0.009 0.000 0.524 36 A N 4.144 126.961 122.820 -0.004 0.000 2.608 36 A HA 0.301 4.622 4.320 0.001 0.000 0.292 36 A C -3.372 174.220 177.584 0.014 0.000 1.066 36 A CA -1.905 50.129 52.037 -0.006 0.000 0.676 36 A CB 1.475 20.455 19.000 -0.033 0.000 1.277 36 A HN -0.163 7.989 8.150 0.003 0.000 0.413 37 P HA 0.149 4.772 4.420 0.071 -0.160 0.270 37 P C -0.445 176.885 177.300 0.049 0.000 1.242 37 P CA -0.336 62.793 63.100 0.049 0.000 0.768 37 P CB -0.360 31.366 31.700 0.043 0.000 0.820 38 V N 1.099 121.067 119.914 0.089 0.000 3.302 38 V HA 0.245 4.382 4.120 0.028 0.000 0.316 38 V C -0.951 175.220 176.094 0.127 0.000 1.111 38 V CA -2.535 59.812 62.300 0.077 0.000 1.029 38 V CB 2.733 34.603 31.823 0.077 0.000 1.170 38 V HN 0.534 9.112 8.190 0.127 -0.312 0.452 39 E N -0.340 119.902 120.200 0.070 0.000 2.331 39 E HA 0.335 4.847 4.350 0.270 0.000 0.275 39 E C -1.763 174.868 176.600 0.052 0.000 0.895 39 E CA -1.439 55.044 56.400 0.139 0.000 0.753 39 E CB 3.931 33.685 29.700 0.090 0.000 1.216 39 E HN 0.255 8.515 8.360 -0.008 0.095 0.434 40 W N 1.368 122.707 121.300 0.064 0.000 2.606 40 W HA 0.551 5.391 4.660 0.076 -0.134 0.332 40 W C -0.252 176.293 176.519 0.043 0.000 1.052 40 W CA -1.109 56.278 57.345 0.069 0.000 1.223 40 W CB 2.403 31.914 29.460 0.085 0.000 1.383 40 W HN 0.379 8.859 8.180 0.500 0.000 0.524 41 R N -0.379 120.262 120.500 0.235 0.000 2.673 41 R HA 0.464 5.016 4.340 0.094 -0.156 0.281 41 R C -1.931 174.403 176.300 0.058 0.000 0.991 41 R CA -0.896 55.267 56.100 0.105 0.000 0.896 41 R CB 4.590 34.905 30.300 0.025 0.000 1.201 41 R HN 1.090 9.496 8.270 0.227 0.000 0.457 42 K N 5.170 125.539 120.400 -0.052 0.000 2.540 42 K HA 0.323 4.372 4.320 -0.451 0.000 0.218 42 K C -0.371 176.083 176.600 -0.243 0.000 1.017 42 K CA -1.028 55.091 56.287 -0.279 0.000 1.029 42 K CB 1.172 33.498 32.500 -0.290 0.000 1.348 42 K HN -0.177 8.054 8.250 -0.032 0.000 0.508 43 G N 7.072 115.716 108.800 -0.260 0.000 2.596 43 G HA2 -0.332 3.429 3.960 -0.332 0.000 0.258 43 G HA3 -0.332 3.500 3.960 -0.214 0.000 0.258 43 G C -0.087 174.632 174.900 -0.302 0.000 1.207 43 G CA 0.087 45.020 45.100 -0.277 0.000 0.954 43 G HN 0.101 8.232 8.290 -0.264 0.000 0.551 44 H N 2.689 121.726 119.070 -0.055 0.000 2.533 44 H HA 0.269 4.806 4.556 -0.032 0.000 0.281 44 H C -1.339 173.972 175.328 -0.029 0.000 1.238 44 H CA -0.191 55.836 56.048 -0.035 0.000 1.024 44 H CB 0.072 29.818 29.762 -0.028 0.000 1.604 44 H HN 0.251 8.522 8.280 -0.015 0.000 0.531 45 E N -0.034 120.188 120.200 0.037 0.000 2.388 45 E HA 0.110 4.482 4.350 0.037 0.000 0.281 45 E C -1.853 174.749 176.600 0.003 0.000 1.046 45 E CA -0.443 55.970 56.400 0.023 0.000 0.825 45 E CB 2.122 31.830 29.700 0.013 0.000 1.243 45 E HN -0.547 7.730 8.360 -0.015 0.074 0.438 46 T N 5.269 119.829 114.554 0.011 0.000 2.738 46 T HA 0.158 4.529 4.350 0.036 0.000 0.298 46 T C -0.472 174.231 174.700 0.004 0.000 0.962 46 T CA 0.535 62.648 62.100 0.023 0.000 0.972 46 T CB 0.297 69.185 68.868 0.034 0.000 0.928 46 T HN 0.209 8.458 8.240 0.014 0.000 0.474 47 L N 6.323 127.551 121.223 0.007 0.000 2.516 47 L HA -0.242 3.964 4.340 -0.222 0.000 0.288 47 L C -0.650 176.198 176.870 -0.037 0.000 1.246 47 L CA 1.762 56.550 54.840 -0.086 0.000 0.844 47 L CB -0.032 42.010 42.059 -0.028 0.000 1.106 47 L HN -0.032 8.233 8.230 0.058 0.000 0.509 48 R N -0.246 120.202 120.500 -0.088 0.000 2.774 48 R HA 0.270 4.625 4.340 0.025 0.000 0.272 48 R C -1.922 174.395 176.300 0.028 0.000 1.000 48 R CA -1.911 54.187 56.100 -0.004 0.000 0.906 48 R CB 3.806 34.109 30.300 0.004 0.000 1.227 48 R HN 0.292 8.431 8.270 -0.219 0.000 0.468 49 D N -0.604 119.822 120.400 0.043 0.000 2.313 49 D HA -0.012 4.841 4.640 0.070 -0.171 0.239 49 D C 0.306 176.635 176.300 0.049 0.000 1.142 49 D CA -0.505 53.526 54.000 0.051 0.000 0.847 49 D CB -0.323 40.498 40.800 0.035 0.000 1.082 49 D HN -0.203 8.191 8.370 0.040 0.000 0.480 50 G N 5.339 114.175 108.800 0.060 0.000 3.345 50 G HA2 -0.223 3.757 3.960 0.033 0.000 0.199 50 G HA3 -0.223 3.761 3.960 0.041 0.000 0.199 50 G C -0.757 174.176 174.900 0.055 0.000 1.057 50 G CA 0.392 45.520 45.100 0.046 0.000 0.865 50 G HN -0.045 8.292 8.290 0.080 0.000 0.449 51 D N 2.980 123.437 120.400 0.094 0.000 2.460 51 D HA 0.302 4.980 4.640 0.064 0.000 0.232 51 D C -0.468 175.922 176.300 0.149 0.000 1.079 51 D CA -1.329 52.735 54.000 0.108 0.000 0.864 51 D CB -0.094 40.775 40.800 0.115 0.000 1.048 51 D HN -0.241 8.196 8.370 0.112 0.000 0.523 52 R N -1.700 118.813 120.500 0.021 0.000 3.358 52 R HA -0.419 3.856 4.340 -0.110 0.000 0.248 52 R C -2.262 173.821 176.300 -0.361 0.000 0.981 52 R CA 1.406 57.430 56.100 -0.127 0.000 0.662 52 R CB -1.639 28.573 30.300 -0.146 0.000 1.037 52 R HN 0.682 8.961 8.270 0.014 0.000 0.460 53 H N -4.461 114.599 119.070 -0.018 0.000 3.085 53 H HA 0.365 5.078 4.556 -0.051 -0.187 0.356 53 H C -1.373 173.922 175.328 -0.054 0.000 1.178 53 H CA -0.480 55.547 56.048 -0.036 0.000 1.214 53 H CB 4.163 33.917 29.762 -0.013 0.000 1.881 53 H HN -0.512 7.783 8.280 0.044 0.012 0.538 54 S N 3.412 119.126 115.700 0.023 0.000 2.774 54 S HA 0.292 4.759 4.470 -0.005 0.000 0.297 54 S C -1.816 172.721 174.600 -0.106 0.000 1.143 54 S CA -0.220 57.959 58.200 -0.036 0.000 1.090 54 S CB 1.139 64.304 63.200 -0.059 0.000 1.019 54 S HN 0.407 8.718 8.310 0.002 0.000 0.482 55 L N 5.994 127.174 121.223 -0.071 0.000 2.295 55 L HA 0.231 4.409 4.340 -0.269 0.000 0.281 55 L C -0.587 176.278 176.870 -0.009 0.000 1.018 55 L CA -0.507 54.271 54.840 -0.104 0.000 0.841 55 L CB 0.411 42.459 42.059 -0.018 0.000 1.218 55 L HN 0.461 8.680 8.230 -0.019 0.000 0.424 56 R N 2.332 122.829 120.500 -0.005 0.000 2.668 56 R HA 0.413 4.795 4.340 0.069 0.000 0.272 56 R C -2.632 173.727 176.300 0.100 0.000 1.019 56 R CA -1.194 54.936 56.100 0.049 0.000 0.894 56 R CB 2.729 33.040 30.300 0.018 0.000 1.228 56 R HN -0.012 8.218 8.270 -0.067 0.000 0.460 57 Q N 2.211 122.081 119.800 0.116 0.000 2.331 57 Q HA 0.564 5.096 4.340 0.153 -0.100 0.272 57 Q C -2.007 174.046 176.000 0.088 0.000 1.062 57 Q CA -1.148 54.738 55.803 0.139 0.000 0.806 57 Q CB 3.596 32.449 28.738 0.191 0.000 1.312 57 Q HN 0.269 8.597 8.270 0.096 0.000 0.431 58 D N 4.028 124.472 120.400 0.073 0.000 2.280 58 D HA 0.184 4.846 4.640 0.038 0.000 0.236 58 D C 0.644 176.970 176.300 0.043 0.000 1.082 58 D CA -0.461 53.565 54.000 0.043 0.000 0.834 58 D CB 2.063 42.874 40.800 0.019 0.000 1.100 58 D HN 0.243 8.665 8.370 0.086 0.000 0.486 59 G N 5.864 114.684 108.800 0.034 0.000 3.133 59 G HA2 -0.529 3.444 3.960 0.023 0.000 0.357 59 G HA3 -0.529 3.443 3.960 0.021 0.000 0.357 59 G C -0.028 174.895 174.900 0.038 0.000 1.229 59 G CA 2.050 47.167 45.100 0.028 0.000 1.018 59 G HN 0.548 8.856 8.290 0.030 0.000 0.635 60 S N 4.432 120.159 115.700 0.046 0.000 2.751 60 S HA 0.155 4.656 4.470 0.053 0.000 0.247 60 S C -2.032 172.631 174.600 0.106 0.000 1.103 60 S CA -0.409 57.827 58.200 0.059 0.000 1.090 60 S CB 0.692 63.917 63.200 0.042 0.000 0.928 60 S HN -0.232 8.102 8.310 0.039 0.000 0.502 61 R N 1.370 121.944 120.500 0.123 0.000 2.514 61 R HA 0.450 4.947 4.340 0.263 0.000 0.296 61 R C -2.356 174.087 176.300 0.238 0.000 1.012 61 R CA -0.722 55.489 56.100 0.185 0.000 0.897 61 R CB 3.807 34.157 30.300 0.083 0.000 1.184 61 R HN 0.291 8.456 8.270 0.100 0.165 0.440 62 C N 4.902 124.428 119.300 0.377 0.000 2.366 62 C HA 0.239 4.922 4.460 0.371 0.000 0.345 62 C C -1.356 173.945 174.990 0.518 0.000 1.209 62 C CA -1.363 57.940 59.018 0.475 0.000 2.050 62 C CB 2.441 30.552 27.740 0.619 0.000 2.359 62 C HN 0.525 9.022 8.230 0.446 0.000 0.527 63 E N 2.717 123.117 120.200 0.334 0.000 2.317 63 E HA 0.643 5.353 4.350 0.239 -0.216 0.270 63 E C -2.069 174.370 176.600 -0.268 0.000 0.899 63 E CA -0.991 55.478 56.400 0.116 0.000 0.814 63 E CB 3.806 33.552 29.700 0.076 0.000 1.296 63 E HN 0.297 8.830 8.360 0.289 0.000 0.404 64 L N 6.473 127.258 121.223 -0.729 0.000 2.322 64 L HA 0.749 4.737 4.340 -0.861 -0.165 0.279 64 L C -2.316 174.256 176.870 -0.496 0.000 1.036 64 L CA -1.639 52.579 54.840 -1.037 0.000 0.807 64 L CB 3.459 44.227 42.059 -2.153 0.000 1.226 64 L HN 0.901 8.651 8.230 -0.625 0.105 0.433 65 Q N 4.781 124.385 119.800 -0.326 0.000 2.356 65 Q HA 0.653 5.050 4.340 -0.196 -0.175 0.270 65 Q C -1.240 174.670 176.000 -0.151 0.000 1.058 65 Q CA -1.481 54.205 55.803 -0.196 0.000 0.802 65 Q CB 3.942 32.596 28.738 -0.139 0.000 1.303 65 Q HN 0.265 8.343 8.270 -0.321 0.000 0.444 66 I N 6.827 127.299 120.570 -0.163 0.000 2.595 66 I HA 0.327 4.277 4.170 -0.367 0.000 0.275 66 I C -1.272 174.723 176.117 -0.205 0.000 1.092 66 I CA -1.260 59.913 61.300 -0.213 0.000 1.145 66 I CB 0.691 38.635 38.000 -0.094 0.000 1.276 66 I HN 0.305 8.420 8.210 -0.158 0.000 0.497 67 R N 5.904 126.264 120.500 -0.233 0.000 2.489 67 R HA -0.308 3.963 4.340 -0.114 0.000 0.287 67 R C 0.991 177.208 176.300 -0.140 0.000 1.053 67 R CA 0.888 56.896 56.100 -0.154 0.000 1.036 67 R CB 0.183 30.406 30.300 -0.130 0.000 0.966 67 R HN 0.393 8.492 8.270 -0.286 0.000 0.432 68 G N 2.877 111.627 108.800 -0.084 0.000 2.520 68 G HA2 -0.487 3.449 3.960 -0.041 0.000 0.264 68 G HA3 -0.487 3.438 3.960 -0.059 0.000 0.264 68 G C -0.570 174.307 174.900 -0.038 0.000 1.140 68 G CA -0.390 44.676 45.100 -0.056 0.000 1.012 68 G HN 0.371 8.617 8.290 -0.073 0.000 0.511 69 L N -1.375 119.831 121.223 -0.029 0.000 2.485 69 L HA -0.125 4.219 4.340 0.006 0.000 0.275 69 L C -1.039 175.837 176.870 0.011 0.000 1.207 69 L CA 1.068 55.906 54.840 -0.004 0.000 0.855 69 L CB 0.461 42.516 42.059 -0.006 0.000 1.114 69 L HN -0.732 7.476 8.230 -0.035 0.000 0.485 70 A N 1.239 124.077 122.820 0.031 0.000 2.593 70 A HA 0.271 4.604 4.320 0.022 0.000 0.290 70 A C -0.377 177.231 177.584 0.040 0.000 1.126 70 A CA -0.624 51.432 52.037 0.031 0.000 0.695 70 A CB 3.457 22.476 19.000 0.030 0.000 1.290 70 A HN -0.122 8.056 8.150 0.047 0.000 0.414 71 V N -0.665 119.268 119.914 0.032 0.000 2.490 71 V HA -0.201 3.939 4.120 0.034 0.000 0.250 71 V C 1.147 177.263 176.094 0.036 0.000 1.061 71 V CA 2.453 64.772 62.300 0.032 0.000 1.064 71 V CB -0.331 31.506 31.823 0.024 0.000 0.670 71 V HN 0.646 8.852 8.190 0.026 0.000 0.461 72 V N -5.918 114.017 119.914 0.036 0.000 2.548 72 V HA -0.137 3.998 4.120 0.025 0.000 0.249 72 V C 0.616 176.736 176.094 0.043 0.000 1.055 72 V CA 1.395 63.715 62.300 0.033 0.000 1.065 72 V CB -0.670 31.171 31.823 0.030 0.000 0.681 72 V HN -0.487 7.701 8.190 0.034 0.022 0.462 73 D N 0.210 120.653 120.400 0.072 0.000 2.123 73 D HA -0.188 4.515 4.640 0.106 0.000 0.196 73 D C 0.823 177.215 176.300 0.153 0.000 0.992 73 D CA 2.696 56.771 54.000 0.126 0.000 0.833 73 D CB -0.227 40.673 40.800 0.167 0.000 0.954 73 D HN -0.256 8.059 8.370 0.066 0.095 0.455 74 A N -1.205 121.692 122.820 0.128 0.000 2.513 74 A HA -0.200 4.288 4.320 0.210 -0.042 0.274 74 A C -0.801 176.829 177.584 0.078 0.000 1.115 74 A CA 1.248 53.363 52.037 0.131 0.000 0.792 74 A CB -0.713 18.335 19.000 0.081 0.000 1.053 74 A HN -0.726 7.482 8.150 0.097 0.000 0.515 75 G N 2.545 111.395 108.800 0.083 0.000 3.450 75 G HA2 0.100 4.061 3.960 0.002 0.000 0.147 75 G HA3 0.100 4.016 3.960 -0.073 0.000 0.147 75 G C -2.443 172.454 174.900 -0.004 0.000 1.269 75 G CA 0.688 45.783 45.100 -0.008 0.000 1.388 75 G HN -0.345 8.063 8.290 0.197 0.000 0.731 76 E N 1.996 122.133 120.200 -0.104 0.000 2.349 76 E HA 0.649 5.278 4.350 0.075 -0.234 0.290 76 E C -2.234 174.279 176.600 -0.145 0.000 0.901 76 E CA -0.527 55.844 56.400 -0.047 0.000 0.800 76 E CB 2.294 31.953 29.700 -0.069 0.000 1.303 76 E HN -0.090 8.115 8.360 -0.258 0.000 0.397 77 Y N 5.160 125.459 120.300 -0.002 0.000 2.330 77 Y HA 0.458 5.166 4.550 0.033 -0.138 0.336 77 Y C -0.242 175.633 175.900 -0.041 0.000 1.036 77 Y CA -1.087 57.031 58.100 0.030 0.000 1.125 77 Y CB 2.015 40.555 38.460 0.134 0.000 1.194 77 Y HN 0.673 9.175 8.280 0.370 0.000 0.469 78 S N 2.276 118.008 115.700 0.054 0.000 2.503 78 S HA 0.717 5.299 4.470 -0.133 -0.192 0.301 78 S C -1.585 172.919 174.600 -0.160 0.000 1.087 78 S CA -1.172 56.979 58.200 -0.081 0.000 1.042 78 S CB 2.509 65.659 63.200 -0.083 0.000 1.043 78 S HN 0.950 9.302 8.310 0.070 0.000 0.489 79 C N 5.794 124.888 119.300 -0.345 0.000 2.319 79 C HA 0.730 5.068 4.460 -0.486 -0.170 0.323 79 C C -1.988 172.920 174.990 -0.137 0.000 1.277 79 C CA -2.240 56.490 59.018 -0.480 0.000 1.517 79 C CB 1.355 28.531 27.740 -0.940 0.000 2.206 79 C HN 0.694 8.594 8.230 -0.367 0.110 0.486 80 V N 9.017 128.896 119.914 -0.058 0.000 2.495 80 V HA 0.455 4.785 4.120 0.117 -0.140 0.298 80 V C -0.899 175.213 176.094 0.029 0.000 1.031 80 V CA -1.123 61.202 62.300 0.040 0.000 0.871 80 V CB 1.895 33.724 31.823 0.011 0.000 0.988 80 V HN 1.017 9.032 8.190 -0.121 0.102 0.432 81 C N 6.996 126.301 119.300 0.007 0.000 2.478 81 C HA 0.279 4.725 4.460 -0.024 0.000 0.397 81 C C -0.001 174.959 174.990 -0.050 0.000 1.360 81 C CA -0.839 58.145 59.018 -0.057 0.000 2.191 81 C CB 1.952 29.576 27.740 -0.194 0.000 2.654 81 C HN 0.357 8.601 8.230 0.023 0.000 0.548 82 G N -0.780 107.987 108.800 -0.055 0.000 3.302 82 G HA2 0.050 3.995 3.960 -0.025 0.000 0.137 82 G HA3 0.050 3.979 3.960 -0.052 0.000 0.137 82 G C 0.270 175.153 174.900 -0.027 0.000 1.353 82 G CA 1.097 46.174 45.100 -0.040 0.000 0.965 82 G HN -0.529 7.724 8.290 -0.062 0.000 0.564 83 Q N -0.727 119.051 119.800 -0.036 0.000 2.423 83 Q HA 0.119 4.452 4.340 -0.012 0.000 0.231 83 Q C 0.396 176.392 176.000 -0.006 0.000 0.894 83 Q CA 0.190 55.981 55.803 -0.020 0.000 0.938 83 Q CB 1.305 30.029 28.738 -0.024 0.000 1.079 83 Q HN 0.224 8.459 8.270 -0.058 0.000 0.552 84 E N 0.272 120.465 120.200 -0.013 0.000 2.283 84 E HA 0.181 4.558 4.350 0.044 0.000 0.267 84 E C -1.644 175.041 176.600 0.141 0.000 1.045 84 E CA -0.541 55.886 56.400 0.045 0.000 0.884 84 E CB 1.371 31.084 29.700 0.022 0.000 1.106 84 E HN 0.016 8.344 8.360 -0.053 0.000 0.408 85 R N 0.572 121.182 120.500 0.184 0.000 2.566 85 R HA 0.697 5.408 4.340 0.278 -0.203 0.271 85 R C -1.413 174.885 176.300 -0.002 0.000 1.071 85 R CA -0.540 55.647 56.100 0.145 0.000 0.915 85 R CB 2.947 33.267 30.300 0.034 0.000 1.228 85 R HN 0.103 8.459 8.270 0.142 0.000 0.449 86 T N 4.596 118.995 114.554 -0.258 0.000 2.942 86 T HA 0.366 4.570 4.350 -0.243 0.000 0.289 86 T C -2.186 172.327 174.700 -0.311 0.000 1.044 86 T CA -2.661 59.195 62.100 -0.406 0.000 1.023 86 T CB 2.040 70.390 68.868 -0.864 0.000 1.123 86 T HN 0.545 8.597 8.240 -0.313 0.000 0.512 87 S N 2.784 118.344 115.700 -0.234 0.000 2.579 87 S HA 0.903 5.513 4.470 -0.140 -0.224 0.272 87 S C -1.837 172.694 174.600 -0.114 0.000 1.141 87 S CA -1.103 57.009 58.200 -0.146 0.000 0.843 87 S CB 4.241 67.381 63.200 -0.099 0.000 1.122 87 S HN 0.194 8.367 8.310 -0.229 0.000 0.468 88 A N 0.010 122.805 122.820 -0.043 0.000 2.594 88 A HA 0.347 4.643 4.320 -0.041 0.000 0.296 88 A C -2.437 175.180 177.584 0.056 0.000 1.061 88 A CA -0.109 51.918 52.037 -0.017 0.000 0.689 88 A CB 2.937 21.909 19.000 -0.046 0.000 1.280 88 A HN 0.340 8.489 8.150 -0.003 0.000 0.406 89 T N 3.955 118.532 114.554 0.038 0.000 2.889 89 T HA 0.187 4.791 4.350 0.086 -0.201 0.291 89 T C -1.174 173.581 174.700 0.092 0.000 0.995 89 T CA 0.926 63.065 62.100 0.065 0.000 1.092 89 T CB 0.951 69.835 68.868 0.027 0.000 0.954 89 T HN 0.104 8.348 8.240 0.006 0.000 0.506 90 L N 6.816 128.130 121.223 0.152 0.000 2.333 90 L HA 0.504 5.070 4.340 0.072 -0.183 0.280 90 L C -1.190 175.740 176.870 0.100 0.000 1.004 90 L CA -1.618 53.304 54.840 0.137 0.000 0.820 90 L CB 2.810 45.018 42.059 0.249 0.000 1.247 90 L HN -0.229 7.994 8.230 0.172 0.110 0.416 91 T N 8.000 122.588 114.554 0.057 0.000 2.824 91 T HA 0.244 4.624 4.350 0.049 0.000 0.280 91 T C -1.808 172.914 174.700 0.037 0.000 0.995 91 T CA -0.339 61.786 62.100 0.043 0.000 1.009 91 T CB 1.942 70.826 68.868 0.026 0.000 0.955 91 T HN 0.276 8.540 8.240 0.040 0.000 0.452 92 V N 5.677 125.613 119.914 0.037 0.000 2.398 92 V HA 0.305 4.636 4.120 0.023 -0.197 0.282 92 V C -0.904 175.204 176.094 0.022 0.000 1.014 92 V CA -1.124 61.194 62.300 0.029 0.000 0.838 92 V CB 1.235 33.081 31.823 0.038 0.000 1.018 92 V HN 0.428 8.641 8.190 0.038 0.000 0.432 93 R N 7.133 127.642 120.500 0.016 0.000 2.343 93 R HA 0.015 4.364 4.340 0.015 0.000 0.326 93 R C -0.477 175.831 176.300 0.013 0.000 1.055 93 R CA -0.741 55.368 56.100 0.014 0.000 0.961 93 R CB -0.100 30.207 30.300 0.011 0.000 0.978 93 R HN 0.004 8.282 8.270 0.014 0.000 0.443 94 A N 6.375 129.204 122.820 0.014 0.000 2.522 94 A HA -0.139 4.329 4.320 0.014 -0.139 0.256 94 A C -0.527 177.065 177.584 0.013 0.000 1.086 94 A CA 0.009 52.055 52.037 0.014 0.000 0.763 94 A CB 0.384 19.393 19.000 0.015 0.000 1.024 94 A HN 0.379 8.538 8.150 0.015 0.000 0.502 95 L N 2.500 123.730 121.223 0.012 0.000 2.573 95 L HA -0.116 4.230 4.340 0.010 0.000 0.290 95 L C -0.894 175.985 176.870 0.016 0.000 1.247 95 L CA -1.018 53.829 54.840 0.012 0.000 0.876 95 L CB -0.082 41.983 42.059 0.010 0.000 1.123 95 L HN 0.064 8.434 8.230 0.011 -0.134 0.505 96 P HA -0.019 4.412 4.420 0.018 0.000 0.269 96 P C -1.163 176.153 177.300 0.027 0.000 1.252 96 P CA -0.399 62.713 63.100 0.020 0.000 0.780 96 P CB 0.018 31.729 31.700 0.018 0.000 0.829 97 A N 5.041 127.879 122.820 0.030 0.000 2.515 97 A HA -0.150 4.196 4.320 0.045 0.000 0.276 97 A C -0.558 177.061 177.584 0.058 0.000 1.104 97 A CA 0.650 52.712 52.037 0.042 0.000 0.822 97 A CB 0.061 19.082 19.000 0.035 0.000 1.016 97 A HN 0.205 8.370 8.150 0.025 0.000 0.530 98 R N 2.492 123.037 120.500 0.075 0.000 2.960 98 R HA 0.535 4.937 4.340 0.103 0.000 0.249 98 R C -1.537 174.877 176.300 0.190 0.000 1.192 98 R CA -0.808 55.354 56.100 0.103 0.000 1.035 98 R CB 1.890 32.228 30.300 0.064 0.000 1.234 98 R HN 0.144 8.453 8.270 0.066 0.000 0.493 99 F N -0.380 119.570 119.950 -0.000 0.000 2.640 99 F HA 0.426 4.953 4.527 -0.000 0.000 0.324 99 F C -1.745 174.055 175.800 -0.001 0.000 1.077 99 F CA -1.360 56.640 58.000 -0.000 0.000 0.965 99 F CB 2.103 41.103 39.000 -0.000 0.000 1.351 99 F HN 0.032 8.459 8.300 0.213 0.000 0.487 100 I N 3.031 123.064 120.570 -0.895 0.000 2.412 100 I HA 0.218 4.231 4.170 -0.261 0.000 0.296 100 I C -1.476 174.379 176.117 -0.436 0.000 0.987 100 I CA -0.562 60.411 61.300 -0.544 0.000 1.180 100 I CB 1.212 38.919 38.000 -0.488 0.000 1.340 100 I HN 0.024 6.951 8.210 -2.138 0.000 0.455 101 E N 3.916 124.030 120.200 -0.145 0.000 2.199 101 E HA 0.211 4.567 4.350 0.009 0.000 0.269 101 E C -0.259 176.318 176.600 -0.039 0.000 0.899 101 E CA -0.716 55.667 56.400 -0.029 0.000 0.772 101 E CB 1.952 31.675 29.700 0.039 0.000 1.155 101 E HN 0.186 8.476 8.360 -0.117 0.000 0.408 102 S N 3.496 119.187 115.700 -0.015 0.000 2.348 102 S HA -0.128 4.322 4.470 -0.032 0.000 0.221 102 S C 0.504 175.099 174.600 -0.008 0.000 1.033 102 S CA 1.133 59.324 58.200 -0.015 0.000 1.010 102 S CB 0.730 63.931 63.200 0.000 0.000 0.891 102 S HN 0.261 8.578 8.310 0.012 0.000 0.442 103 G N -1.019 107.783 108.800 0.004 0.000 2.655 103 G HA2 0.306 4.266 3.960 0.000 0.000 0.296 103 G HA3 0.306 4.268 3.960 0.003 0.000 0.296 103 G C -2.260 172.647 174.900 0.011 0.000 1.485 103 G CA -0.732 44.370 45.100 0.004 0.000 0.869 103 G HN -0.227 8.071 8.290 0.013 0.000 0.540 104 P HA -0.016 4.414 4.420 0.017 0.000 0.214 104 P C 0.187 177.493 177.300 0.011 0.000 1.162 104 P CA 0.316 63.423 63.100 0.012 0.000 0.874 104 P CB 0.798 32.504 31.700 0.010 0.000 0.784 105 S N -2.939 112.766 115.700 0.008 0.000 2.751 105 S HA 0.256 4.731 4.470 0.008 0.000 0.310 105 S C -1.265 173.338 174.600 0.005 0.000 1.128 105 S CA -0.872 57.332 58.200 0.007 0.000 0.931 105 S CB 1.002 64.205 63.200 0.005 0.000 1.177 105 S HN -0.555 7.758 8.310 0.006 0.000 0.530 106 S N 0.300 116.003 115.700 0.005 0.000 2.599 106 S HA 0.555 5.027 4.470 0.004 0.000 0.294 106 S C -0.907 173.694 174.600 0.003 0.000 1.094 106 S CA -0.869 57.333 58.200 0.004 0.000 0.931 106 S CB 1.823 65.026 63.200 0.005 0.000 1.093 106 S HN 0.046 8.359 8.310 0.005 0.000 0.488 107 G N 0.000 108.801 108.800 0.002 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 107 G CA 0.000 45.101 45.100 0.001 0.000 0.502 107 G HN 0.000 8.291 8.290 0.002 0.000 0.925