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 2cr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVP DLPEEPSETA EEVVTVALRC PNGRVLRRRF FKSWNSQVLL DATA SEQUENCE DWMMKVGYHK SLYRLSTSFP RRALEVEGGS SLEDIGITVD TVLNVEEKEQ DATA SEQUENCE SSQSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 3.282 118.984 115.700 0.003 0.000 2.567 2 S HA 0.204 4.676 4.470 0.003 0.000 0.262 2 S C -0.316 174.286 174.600 0.003 0.000 1.237 2 S CA -0.458 57.744 58.200 0.003 0.000 1.093 2 S CB 0.477 63.678 63.200 0.003 0.000 1.095 2 S HN -0.095 8.216 8.310 0.003 0.000 0.489 3 S N 4.581 120.283 115.700 0.004 0.000 2.603 3 S HA 0.134 4.606 4.470 0.003 0.000 0.268 3 S C 0.897 175.499 174.600 0.004 0.000 1.317 3 S CA 0.227 58.429 58.200 0.004 0.000 1.012 3 S CB 0.881 64.084 63.200 0.004 0.000 0.926 3 S HN 0.238 8.550 8.310 0.004 0.000 0.539 4 G N 1.029 109.831 108.800 0.004 0.000 2.447 4 G HA2 -0.007 3.955 3.960 0.003 0.000 0.269 4 G HA3 -0.007 3.955 3.960 0.003 0.000 0.269 4 G C -0.659 174.244 174.900 0.004 0.000 1.455 4 G CA -0.455 44.647 45.100 0.003 0.000 1.061 4 G HN -0.065 8.227 8.290 0.003 0.000 0.545 5 S N 1.116 116.818 115.700 0.004 0.000 2.416 5 S HA 0.006 4.479 4.470 0.005 0.000 0.302 5 S C 0.014 174.617 174.600 0.005 0.000 1.120 5 S CA 0.549 58.751 58.200 0.004 0.000 1.067 5 S CB -0.133 63.070 63.200 0.004 0.000 1.057 5 S HN 0.054 8.366 8.310 0.003 0.000 0.518 6 S N 6.290 121.993 115.700 0.005 0.000 2.661 6 S HA 0.134 4.607 4.470 0.005 0.000 0.265 6 S C 0.755 175.359 174.600 0.006 0.000 1.225 6 S CA 0.172 58.375 58.200 0.006 0.000 0.986 6 S CB 0.878 64.082 63.200 0.006 0.000 1.008 6 S HN 0.062 8.375 8.310 0.006 0.000 0.565 7 G N 0.400 109.204 108.800 0.007 0.000 2.562 7 G HA2 -0.009 3.955 3.960 0.007 0.000 0.275 7 G HA3 -0.009 3.955 3.960 0.008 0.000 0.275 7 G C -1.221 173.685 174.900 0.010 0.000 1.196 7 G CA -0.423 44.681 45.100 0.008 0.000 0.908 7 G HN 0.009 8.303 8.290 0.007 0.000 0.524 8 E N -0.372 119.834 120.200 0.011 0.000 2.175 8 E HA 0.352 4.709 4.350 0.013 0.000 0.278 8 E C -1.020 175.590 176.600 0.016 0.000 0.969 8 E CA -0.480 55.928 56.400 0.013 0.000 0.796 8 E CB 0.541 30.249 29.700 0.013 0.000 1.104 8 E HN 0.121 8.487 8.360 0.010 0.000 0.395 9 V N 4.246 124.170 119.914 0.018 0.000 2.851 9 V HA 0.378 4.512 4.120 0.025 0.000 0.307 9 V C -2.094 174.015 176.094 0.024 0.000 1.129 9 V CA -2.745 59.569 62.300 0.022 0.000 0.932 9 V CB 2.062 33.898 31.823 0.022 0.000 1.024 9 V HN 0.162 8.362 8.190 0.017 0.000 0.426 10 P HA 0.154 4.587 4.420 0.023 0.000 0.272 10 P C -2.198 175.119 177.300 0.029 0.000 1.230 10 P CA -0.494 62.622 63.100 0.028 0.000 0.788 10 P CB 0.752 32.472 31.700 0.034 0.000 0.949 11 D N -0.785 119.628 120.400 0.022 0.000 2.879 11 D HA 0.150 4.806 4.640 0.027 0.000 0.236 11 D C -1.087 175.218 176.300 0.007 0.000 1.171 11 D CA -0.262 53.749 54.000 0.019 0.000 0.868 11 D CB 1.973 42.783 40.800 0.016 0.000 1.598 11 D HN 0.132 8.512 8.370 0.018 0.000 0.497 12 L N 2.850 124.074 121.223 0.002 0.000 2.399 12 L HA 0.345 4.656 4.340 -0.048 0.000 0.266 12 L C -1.328 175.512 176.870 -0.050 0.000 1.114 12 L CA -2.208 52.611 54.840 -0.036 0.000 0.804 12 L CB 0.307 42.344 42.059 -0.038 0.000 1.146 12 L HN 0.165 8.403 8.230 0.014 0.000 0.451 13 P HA 0.026 4.473 4.420 0.046 0.000 0.271 13 P C -1.048 176.268 177.300 0.027 0.000 1.226 13 P CA -0.601 62.508 63.100 0.016 0.000 0.765 13 P CB 0.326 32.082 31.700 0.093 0.000 0.835 14 E N 3.200 123.428 120.200 0.047 0.000 3.131 14 E HA -0.332 4.002 4.350 -0.027 0.000 0.258 14 E C -0.031 176.586 176.600 0.028 0.000 0.901 14 E CA 0.872 57.283 56.400 0.019 0.000 0.964 14 E CB -0.287 29.434 29.700 0.035 0.000 0.903 14 E HN 0.173 8.565 8.360 0.054 0.000 0.537 15 E N 4.905 125.044 120.200 -0.101 0.000 2.442 15 E HA -0.099 4.106 4.350 -0.240 0.000 0.262 15 E C -1.111 175.416 176.600 -0.121 0.000 1.004 15 E CA -0.280 56.000 56.400 -0.199 0.000 0.928 15 E CB 0.243 29.750 29.700 -0.321 0.000 0.937 15 E HN 0.039 8.321 8.360 -0.129 0.000 0.446 16 P HA 0.021 4.369 4.420 -0.120 0.000 0.274 16 P C -1.116 176.044 177.300 -0.235 0.000 1.260 16 P CA -0.580 62.358 63.100 -0.271 0.000 0.793 16 P CB 0.893 32.127 31.700 -0.777 0.000 1.048 17 S N -1.423 114.155 115.700 -0.204 0.000 2.686 17 S HA 0.038 4.435 4.470 -0.122 0.000 0.270 17 S C 0.157 174.661 174.600 -0.160 0.000 1.194 17 S CA -0.713 57.401 58.200 -0.143 0.000 0.990 17 S CB 1.442 64.588 63.200 -0.090 0.000 1.029 17 S HN -0.113 8.071 8.310 -0.209 0.000 0.560 18 E N -1.209 118.926 120.200 -0.109 0.000 2.371 18 E HA -0.068 4.216 4.350 -0.111 0.000 0.194 18 E C 0.553 177.102 176.600 -0.085 0.000 1.012 18 E CA 1.543 57.887 56.400 -0.094 0.000 0.860 18 E CB -0.019 29.643 29.700 -0.064 0.000 0.811 18 E HN 0.322 8.630 8.360 -0.087 0.000 0.502 19 T N -4.214 110.293 114.554 -0.078 0.000 3.040 19 T HA -0.044 4.275 4.350 -0.052 0.000 0.252 19 T C 0.023 174.682 174.700 -0.067 0.000 1.064 19 T CA -0.261 61.803 62.100 -0.059 0.000 1.110 19 T CB 0.026 68.870 68.868 -0.040 0.000 0.921 19 T HN -0.552 7.599 8.240 -0.079 0.041 0.480 20 A N 3.182 125.944 122.820 -0.096 0.000 2.580 20 A HA -0.137 4.168 4.320 -0.025 0.000 0.244 20 A C -0.273 177.254 177.584 -0.095 0.000 1.045 20 A CA 0.674 52.655 52.037 -0.093 0.000 0.761 20 A CB 0.198 19.079 19.000 -0.198 0.000 0.962 20 A HN -0.411 7.672 8.150 -0.111 0.000 0.512 21 E N 3.297 123.491 120.200 -0.009 0.000 2.416 21 E HA -0.201 4.135 4.350 -0.023 0.000 0.254 21 E C 0.324 176.942 176.600 0.030 0.000 1.241 21 E CA 0.419 56.821 56.400 0.003 0.000 0.969 21 E CB 0.609 30.323 29.700 0.023 0.000 0.999 21 E HN -0.074 8.301 8.360 0.025 0.000 0.481 22 E N -4.293 115.923 120.200 0.027 0.000 2.238 22 E HA -0.342 4.027 4.350 0.033 0.000 0.219 22 E C -1.987 174.625 176.600 0.020 0.000 1.275 22 E CA 0.901 57.335 56.400 0.057 0.000 0.714 22 E CB -1.265 28.500 29.700 0.109 0.000 1.154 22 E HN 0.392 8.759 8.360 0.012 0.000 0.363 23 V N -3.649 116.202 119.914 -0.106 0.000 2.577 23 V HA 0.167 4.268 4.120 -0.236 -0.122 0.303 23 V C -0.368 175.662 176.094 -0.108 0.000 1.042 23 V CA -1.351 60.806 62.300 -0.237 0.000 0.872 23 V CB 2.680 34.202 31.823 -0.502 0.000 0.998 23 V HN -0.397 7.741 8.190 -0.079 0.004 0.423 24 V N 2.360 122.256 119.914 -0.031 0.000 3.193 24 V HA 0.493 4.611 4.120 -0.004 0.000 0.320 24 V C -1.625 174.494 176.094 0.042 0.000 1.112 24 V CA -2.895 59.416 62.300 0.019 0.000 1.026 24 V CB 2.499 34.359 31.823 0.061 0.000 1.128 24 V HN 0.739 8.929 8.190 0.000 0.000 0.452 25 T N 3.382 117.968 114.554 0.053 0.000 2.874 25 T HA 0.307 4.702 4.350 0.076 0.000 0.321 25 T C -0.747 174.025 174.700 0.119 0.000 1.075 25 T CA -0.036 62.107 62.100 0.073 0.000 0.966 25 T CB -0.487 68.403 68.868 0.036 0.000 1.001 25 T HN 0.111 8.376 8.240 0.042 0.000 0.476 26 V N 7.856 127.892 119.914 0.203 0.000 2.532 26 V HA 0.616 5.063 4.120 0.150 -0.237 0.295 26 V C -2.012 174.258 176.094 0.293 0.000 1.041 26 V CA -1.821 60.612 62.300 0.222 0.000 0.926 26 V CB 2.704 34.669 31.823 0.236 0.000 0.992 26 V HN 0.444 8.793 8.190 0.264 0.000 0.457 27 A N 6.003 128.958 122.820 0.225 0.000 2.343 27 A HA 0.906 5.586 4.320 0.358 -0.146 0.308 27 A C -2.046 175.611 177.584 0.122 0.000 1.092 27 A CA -1.937 50.236 52.037 0.227 0.000 0.751 27 A CB 2.969 22.051 19.000 0.137 0.000 1.203 27 A HN 0.108 8.350 8.150 0.152 0.000 0.452 28 L N 3.827 125.091 121.223 0.070 0.000 2.292 28 L HA 0.228 4.588 4.340 -0.172 -0.124 0.284 28 L C -0.776 176.013 176.870 -0.135 0.000 1.065 28 L CA -0.903 53.833 54.840 -0.174 0.000 0.806 28 L CB 1.997 43.736 42.059 -0.533 0.000 1.175 28 L HN 0.681 9.042 8.230 0.218 0.000 0.431 29 R N 3.246 123.657 120.500 -0.148 0.000 2.215 29 R HA 0.375 4.663 4.340 -0.086 0.000 0.336 29 R C -0.307 175.874 176.300 -0.197 0.000 0.996 29 R CA -1.355 54.673 56.100 -0.120 0.000 0.847 29 R CB 0.987 31.247 30.300 -0.066 0.000 1.127 29 R HN 0.221 8.396 8.270 -0.160 0.000 0.465 30 C N 5.151 124.330 119.300 -0.200 0.000 2.534 30 C HA 0.405 4.584 4.460 -0.468 0.000 0.385 30 C C -0.138 174.761 174.990 -0.152 0.000 1.264 30 C CA -2.880 55.972 59.018 -0.276 0.000 2.342 30 C CB 0.986 28.605 27.740 -0.202 0.000 2.564 30 C HN 0.165 8.312 8.230 -0.139 0.000 0.603 31 P HA -0.070 4.332 4.420 -0.030 0.000 0.239 31 P C -0.831 176.472 177.300 0.005 0.000 1.184 31 P CA 1.841 64.919 63.100 -0.035 0.000 0.760 31 P CB -0.603 31.110 31.700 0.022 0.000 0.884 32 N N -2.600 116.104 118.700 0.006 0.000 2.395 32 N HA -0.088 4.673 4.740 0.035 0.000 0.175 32 N C 0.555 176.073 175.510 0.013 0.000 1.029 32 N CA -0.026 53.040 53.050 0.027 0.000 0.897 32 N CB 1.179 39.695 38.487 0.048 0.000 0.991 32 N HN -0.512 7.761 8.380 -0.019 0.096 0.441 33 G N -2.829 105.970 108.800 -0.001 0.000 2.545 33 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.195 33 G HA3 -0.313 3.651 3.960 0.006 0.000 0.195 33 G C -0.001 174.899 174.900 -0.000 0.000 1.009 33 G CA -0.246 44.854 45.100 0.000 0.000 0.703 33 G HN -0.605 7.676 8.290 -0.016 0.000 0.479 34 R N 1.462 121.963 120.500 0.002 0.000 2.679 34 R HA 0.249 4.597 4.340 0.014 0.000 0.269 34 R C -0.869 175.428 176.300 -0.004 0.000 1.076 34 R CA -0.046 56.059 56.100 0.008 0.000 1.160 34 R CB 1.075 31.387 30.300 0.021 0.000 1.054 34 R HN -0.253 8.020 8.270 0.006 0.000 0.507 35 V N 1.830 121.752 119.914 0.014 0.000 2.668 35 V HA 0.524 4.795 4.120 -0.010 -0.157 0.304 35 V C -0.811 175.317 176.094 0.057 0.000 1.071 35 V CA -0.819 61.492 62.300 0.018 0.000 0.894 35 V CB 2.467 34.303 31.823 0.023 0.000 1.008 35 V HN 0.208 8.413 8.190 0.025 0.000 0.425 36 L N 7.798 129.072 121.223 0.084 0.000 2.307 36 L HA 0.425 4.851 4.340 0.143 0.000 0.284 36 L C -1.418 175.605 176.870 0.254 0.000 1.023 36 L CA -0.868 54.077 54.840 0.175 0.000 0.810 36 L CB 1.489 43.697 42.059 0.248 0.000 1.231 36 L HN 0.668 8.925 8.230 0.044 0.000 0.423 37 R N 2.628 123.254 120.500 0.210 0.000 2.514 37 R HA 0.484 5.101 4.340 0.261 -0.121 0.301 37 R C -0.616 175.776 176.300 0.153 0.000 0.962 37 R CA -0.971 55.248 56.100 0.197 0.000 0.882 37 R CB 2.115 32.483 30.300 0.113 0.000 1.143 37 R HN 0.384 8.750 8.270 0.160 0.000 0.452 38 R N 1.562 122.147 120.500 0.143 0.000 2.680 38 R HA 0.279 4.567 4.340 -0.088 0.000 0.269 38 R C -2.304 173.989 176.300 -0.012 0.000 1.026 38 R CA -1.090 54.979 56.100 -0.051 0.000 0.889 38 R CB 4.941 35.053 30.300 -0.313 0.000 1.241 38 R HN 0.898 9.203 8.270 0.237 0.108 0.463 39 R N -0.116 120.261 120.500 -0.205 0.000 2.500 39 R HA 0.615 5.126 4.340 0.010 -0.165 0.277 39 R C -0.782 175.316 176.300 -0.337 0.000 1.026 39 R CA -0.155 55.848 56.100 -0.161 0.000 1.058 39 R CB 1.745 31.910 30.300 -0.226 0.000 1.078 39 R HN 0.351 8.445 8.270 -0.294 0.000 0.509 40 F N -1.779 118.162 119.950 -0.015 0.000 2.605 40 F HA 0.207 5.025 4.527 0.484 0.000 0.320 40 F C -1.423 174.443 175.800 0.109 0.000 1.159 40 F CA -0.837 57.299 58.000 0.226 0.000 0.999 40 F CB 4.027 43.184 39.000 0.261 0.000 1.258 40 F HN 0.244 8.608 8.300 0.106 0.000 0.464 41 F N 2.540 122.550 119.950 0.101 0.000 2.633 41 F HA -0.083 4.503 4.527 -0.161 -0.156 0.338 41 F C 0.478 176.293 175.800 0.025 0.000 1.206 41 F CA 1.715 59.600 58.000 -0.191 0.000 1.378 41 F CB 0.627 39.166 39.000 -0.769 0.000 1.116 41 F HN 0.329 8.702 8.300 0.122 0.000 0.615 42 K N -2.313 118.204 120.400 0.195 0.000 2.404 42 K HA 0.053 4.473 4.320 0.165 0.000 0.194 42 K C 0.886 177.555 176.600 0.115 0.000 1.023 42 K CA 0.871 57.243 56.287 0.142 0.000 1.094 42 K CB 0.516 33.068 32.500 0.087 0.000 0.841 42 K HN 0.467 8.767 8.250 0.217 0.080 0.523 43 S N -0.945 114.797 115.700 0.070 0.000 2.470 43 S HA 0.014 4.504 4.470 0.034 0.000 0.222 43 S C -0.235 174.435 174.600 0.117 0.000 1.024 43 S CA 1.009 59.216 58.200 0.012 0.000 0.931 43 S CB 0.400 63.519 63.200 -0.135 0.000 0.791 43 S HN -0.136 8.146 8.310 0.060 0.064 0.513 44 W N -0.337 121.033 121.300 0.117 0.000 2.131 44 W HA -0.102 4.602 4.660 0.074 0.000 0.357 44 W C -0.910 175.656 176.519 0.078 0.000 1.312 44 W CA -0.461 56.950 57.345 0.111 0.000 1.334 44 W CB 0.342 29.920 29.460 0.197 0.000 1.238 44 W HN -0.420 7.861 8.180 0.168 0.000 0.626 45 N N 0.185 119.074 118.700 0.315 0.000 2.362 45 N HA 0.182 5.009 4.740 0.146 0.000 0.298 45 N C 1.370 176.934 175.510 0.091 0.000 1.048 45 N CA -0.645 52.498 53.050 0.156 0.000 0.858 45 N CB 2.727 41.279 38.487 0.107 0.000 1.218 45 N HN -0.112 8.467 8.380 0.332 0.000 0.488 46 S N 6.881 122.617 115.700 0.059 0.000 2.409 46 S HA -0.542 3.928 4.470 0.001 0.000 0.237 46 S C 1.929 176.519 174.600 -0.016 0.000 1.060 46 S CA 4.087 62.294 58.200 0.011 0.000 1.052 46 S CB -0.300 62.903 63.200 0.004 0.000 0.871 46 S HN 0.628 8.979 8.310 0.067 0.000 0.465 47 Q N 2.995 122.793 119.800 -0.003 0.000 2.118 47 Q HA -0.337 3.990 4.340 -0.023 0.000 0.211 47 Q C 1.967 177.942 176.000 -0.042 0.000 0.998 47 Q CA 2.668 58.460 55.803 -0.019 0.000 0.872 47 Q CB -0.752 27.983 28.738 -0.004 0.000 0.925 47 Q HN -0.720 7.718 8.270 0.016 -0.158 0.414 48 V N -1.132 118.742 119.914 -0.067 0.000 2.439 48 V HA -0.474 3.573 4.120 -0.121 0.000 0.253 48 V C 1.396 177.446 176.094 -0.075 0.000 1.074 48 V CA 3.387 65.610 62.300 -0.129 0.000 1.076 48 V CB -0.315 31.328 31.823 -0.300 0.000 0.664 48 V HN 0.143 8.217 8.190 -0.044 0.090 0.461 49 L N -1.868 119.305 121.223 -0.084 0.000 1.989 49 L HA -0.456 3.877 4.340 -0.012 0.000 0.211 49 L C 2.042 178.904 176.870 -0.013 0.000 1.071 49 L CA 3.058 57.868 54.840 -0.051 0.000 0.749 49 L CB -0.718 41.285 42.059 -0.094 0.000 0.890 49 L HN -0.082 7.949 8.230 -0.088 0.146 0.431 50 L N -2.785 118.410 121.223 -0.046 0.000 2.051 50 L HA -0.483 3.806 4.340 -0.085 0.000 0.214 50 L C 2.152 179.005 176.870 -0.029 0.000 1.076 50 L CA 3.053 57.857 54.840 -0.061 0.000 0.758 50 L CB -1.052 40.966 42.059 -0.069 0.000 0.890 50 L HN -0.476 7.723 8.230 -0.052 0.000 0.433 51 D N -1.743 118.663 120.400 0.010 0.000 2.097 51 D HA -0.282 4.374 4.640 0.027 0.000 0.197 51 D C 1.818 178.203 176.300 0.141 0.000 0.984 51 D CA 3.390 57.419 54.000 0.048 0.000 0.826 51 D CB -0.068 40.748 40.800 0.028 0.000 0.973 51 D HN -0.715 7.553 8.370 -0.003 0.100 0.460 52 W N 0.345 121.620 121.300 -0.041 0.000 2.350 52 W HA -0.299 4.381 4.660 0.034 0.000 0.289 52 W C 1.450 177.974 176.519 0.009 0.000 1.215 52 W CA 2.158 59.507 57.345 0.006 0.000 1.236 52 W CB -0.361 29.110 29.460 0.019 0.000 1.130 52 W HN -0.536 7.713 8.180 0.245 0.077 0.541 53 M N 0.202 119.750 119.600 -0.086 0.000 2.132 53 M HA -0.474 3.760 4.480 -0.410 0.000 0.263 53 M C 1.839 178.126 176.300 -0.022 0.000 1.065 53 M CA 4.016 59.196 55.300 -0.200 0.000 1.122 53 M CB -0.157 32.337 32.600 -0.176 0.000 1.365 53 M HN -0.104 8.061 8.290 -0.011 0.119 0.411 54 M N -2.427 117.188 119.600 0.024 0.000 2.446 54 M HA -0.290 4.438 4.480 0.086 -0.196 0.263 54 M C 2.164 178.511 176.300 0.077 0.000 1.066 54 M CA 3.015 58.354 55.300 0.065 0.000 1.087 54 M CB -0.304 32.334 32.600 0.064 0.000 1.406 54 M HN -0.526 7.694 8.290 0.013 0.078 0.459 55 K N -0.880 119.584 120.400 0.106 0.000 2.044 55 K HA -0.203 4.178 4.320 0.101 0.000 0.204 55 K C 2.190 178.857 176.600 0.112 0.000 1.049 55 K CA 2.237 58.604 56.287 0.133 0.000 0.945 55 K CB -0.106 32.531 32.500 0.228 0.000 0.724 55 K HN -0.714 7.442 8.250 0.120 0.166 0.440 56 V N -6.428 113.552 119.914 0.110 0.000 2.568 56 V HA -0.195 3.998 4.120 0.122 0.000 0.253 56 V C 1.174 177.294 176.094 0.044 0.000 1.072 56 V CA 1.472 63.832 62.300 0.100 0.000 1.084 56 V CB -0.068 31.792 31.823 0.063 0.000 0.676 56 V HN -0.614 7.629 8.190 0.089 0.000 0.469 57 G N -1.039 107.757 108.800 -0.007 0.000 2.148 57 G HA2 -0.262 3.635 3.960 -0.105 0.000 0.120 57 G HA3 -0.262 3.536 3.960 -0.270 0.000 0.120 57 G C -1.477 173.180 174.900 -0.404 0.000 1.034 57 G CA -0.376 44.611 45.100 -0.187 0.000 0.710 57 G HN -0.658 7.627 8.290 0.043 0.030 0.495 58 Y N -1.398 118.857 120.300 -0.074 0.000 2.425 58 Y HA 0.209 4.753 4.550 -0.009 0.000 0.344 58 Y C -1.368 174.571 175.900 0.066 0.000 0.969 58 Y CA -1.636 56.420 58.100 -0.074 0.000 1.052 58 Y CB 3.095 41.354 38.460 -0.335 0.000 1.215 58 Y HN -0.250 8.089 8.280 0.099 0.000 0.451 59 H N 3.700 122.916 119.070 0.243 0.000 2.496 59 H HA 0.281 4.901 4.556 0.106 0.000 0.342 59 H C 0.709 176.153 175.328 0.194 0.000 1.170 59 H CA -0.891 55.258 56.048 0.167 0.000 1.274 59 H CB 3.495 33.329 29.762 0.120 0.000 1.538 59 H HN 0.330 8.919 8.280 0.515 0.000 0.542 60 K N 3.819 124.011 120.400 -0.346 0.000 2.103 60 K HA -0.160 4.241 4.320 -0.036 -0.103 0.204 60 K C 0.548 177.138 176.600 -0.017 0.000 1.052 60 K CA 2.231 58.423 56.287 -0.158 0.000 0.945 60 K CB -0.080 32.277 32.500 -0.239 0.000 0.722 60 K HN 0.393 8.053 8.250 -0.983 0.000 0.443 61 S N -2.378 113.371 115.700 0.083 0.000 2.603 61 S HA -0.115 4.400 4.470 0.075 0.000 0.229 61 S C 0.924 175.599 174.600 0.125 0.000 0.972 61 S CA 1.659 59.966 58.200 0.179 0.000 0.935 61 S CB 0.326 63.708 63.200 0.302 0.000 0.769 61 S HN -0.439 7.831 8.310 -0.068 0.000 0.536 62 L N -2.118 119.187 121.223 0.136 0.000 2.685 62 L HA 0.115 4.364 4.340 -0.151 0.000 0.235 62 L C -1.389 175.228 176.870 -0.422 0.000 1.070 62 L CA 0.738 55.517 54.840 -0.101 0.000 0.888 62 L CB 1.804 43.881 42.059 0.031 0.000 1.203 62 L HN -0.964 7.188 8.230 0.229 0.216 0.499 63 Y N -4.260 116.069 120.300 0.049 0.000 2.638 63 Y HA 0.695 5.458 4.550 -0.005 -0.217 0.339 63 Y C -1.827 174.046 175.900 -0.045 0.000 1.084 63 Y CA -1.510 56.587 58.100 -0.005 0.000 1.068 63 Y CB 4.551 42.997 38.460 -0.022 0.000 1.294 63 Y HN -0.456 7.864 8.280 0.229 0.098 0.480 64 R N -3.249 117.311 120.500 0.101 0.000 2.836 64 R HA 0.442 4.783 4.340 0.001 0.000 0.269 64 R C -2.006 174.279 176.300 -0.024 0.000 1.010 64 R CA -1.569 54.540 56.100 0.014 0.000 0.930 64 R CB 3.532 33.831 30.300 -0.001 0.000 1.218 64 R HN 0.652 9.003 8.270 0.135 0.000 0.473 65 L N -0.023 121.170 121.223 -0.050 0.000 2.275 65 L HA 0.283 4.566 4.340 -0.096 0.000 0.288 65 L C -1.115 175.726 176.870 -0.049 0.000 1.046 65 L CA -0.735 54.062 54.840 -0.073 0.000 0.805 65 L CB 0.711 42.717 42.059 -0.088 0.000 1.193 65 L HN 0.448 8.651 8.230 -0.044 0.000 0.426 66 S N 1.850 117.521 115.700 -0.049 0.000 2.648 66 S HA 0.530 5.060 4.470 -0.027 -0.077 0.305 66 S C -0.571 174.009 174.600 -0.033 0.000 1.094 66 S CA -2.232 55.949 58.200 -0.032 0.000 0.983 66 S CB 2.769 65.957 63.200 -0.020 0.000 1.101 66 S HN -0.151 8.122 8.310 -0.063 0.000 0.514 67 T N 0.012 114.549 114.554 -0.028 0.000 2.862 67 T HA 0.470 4.797 4.350 -0.040 0.000 0.276 67 T C 0.802 175.481 174.700 -0.034 0.000 0.974 67 T CA -1.986 60.092 62.100 -0.037 0.000 0.966 67 T CB 1.311 70.152 68.868 -0.045 0.000 1.072 67 T HN -0.190 8.037 8.240 -0.022 0.000 0.538 68 S N 1.246 116.902 115.700 -0.072 0.000 2.645 68 S HA 0.086 4.568 4.470 0.019 0.000 0.266 68 S C -0.233 174.297 174.600 -0.117 0.000 1.258 68 S CA -0.618 57.535 58.200 -0.080 0.000 0.990 68 S CB 1.175 64.267 63.200 -0.180 0.000 0.967 68 S HN 0.100 8.352 8.310 -0.096 0.000 0.556 69 F N -2.625 117.324 119.950 -0.002 0.000 2.580 69 F HA -0.021 4.630 4.527 -0.002 -0.125 0.398 69 F C -1.192 174.609 175.800 0.001 0.000 1.023 69 F CA -1.771 56.228 58.000 -0.001 0.000 1.188 69 F CB -0.957 38.042 39.000 -0.001 0.000 1.005 69 F HN -0.029 8.471 8.300 0.334 0.000 0.546 70 P HA 0.026 4.553 4.420 0.178 0.000 0.271 70 P C -1.737 175.591 177.300 0.048 0.000 1.226 70 P CA -0.679 62.479 63.100 0.097 0.000 0.765 70 P CB 0.778 32.512 31.700 0.057 0.000 0.835 71 R N 3.160 123.707 120.500 0.079 0.000 2.537 71 R HA -0.088 4.459 4.340 0.026 -0.191 0.280 71 R C -0.078 176.235 176.300 0.022 0.000 1.058 71 R CA 0.045 56.171 56.100 0.044 0.000 1.057 71 R CB 0.666 30.999 30.300 0.055 0.000 0.973 71 R HN 0.085 8.426 8.270 0.118 0.000 0.438 72 R N 5.329 125.832 120.500 0.006 0.000 2.566 72 R HA 0.109 4.452 4.340 0.005 0.000 0.271 72 R C -1.589 174.708 176.300 -0.005 0.000 1.071 72 R CA -0.520 55.580 56.100 0.001 0.000 0.915 72 R CB 3.243 33.541 30.300 -0.003 0.000 1.228 72 R HN -0.111 8.159 8.270 0.000 0.000 0.449 73 A N 6.238 129.055 122.820 -0.005 0.000 2.489 73 A HA -0.005 4.309 4.320 -0.010 0.000 0.289 73 A C -1.469 176.108 177.584 -0.011 0.000 1.216 73 A CA 0.240 52.273 52.037 -0.008 0.000 0.883 73 A CB -0.236 18.760 19.000 -0.007 0.000 1.110 73 A HN 0.377 8.526 8.150 -0.002 0.000 0.523 74 L N 2.458 123.672 121.223 -0.015 0.000 2.379 74 L HA 0.107 4.439 4.340 -0.013 0.000 0.269 74 L C -0.033 176.827 176.870 -0.017 0.000 1.084 74 L CA -0.263 54.567 54.840 -0.016 0.000 0.802 74 L CB 1.245 43.292 42.059 -0.020 0.000 1.175 74 L HN -0.172 8.048 8.230 -0.018 0.000 0.448 75 E N 1.632 121.824 120.200 -0.014 0.000 2.279 75 E HA 0.145 4.485 4.350 -0.017 0.000 0.252 75 E C -0.706 175.887 176.600 -0.012 0.000 0.894 75 E CA -0.975 55.416 56.400 -0.014 0.000 0.785 75 E CB 1.644 31.338 29.700 -0.010 0.000 1.237 75 E HN 0.082 8.436 8.360 -0.011 0.000 0.418 76 V N 1.910 121.814 119.914 -0.016 0.000 3.103 76 V HA -0.207 3.907 4.120 -0.010 0.000 0.292 76 V C -0.618 175.473 176.094 -0.004 0.000 1.269 76 V CA 0.463 62.756 62.300 -0.012 0.000 1.370 76 V CB 0.550 32.362 31.823 -0.018 0.000 0.945 76 V HN 0.217 8.394 8.190 -0.022 0.000 0.521 77 E N 3.790 123.992 120.200 0.003 0.000 2.216 77 E HA 0.214 4.566 4.350 0.004 0.000 0.260 77 E C -0.253 176.354 176.600 0.012 0.000 0.880 77 E CA -1.021 55.383 56.400 0.007 0.000 0.765 77 E CB 2.563 32.269 29.700 0.010 0.000 1.174 77 E HN -0.204 8.159 8.360 0.006 0.000 0.417 78 G N 4.887 113.693 108.800 0.010 0.000 2.843 78 G HA2 -0.190 3.779 3.960 0.015 0.000 0.275 78 G HA3 -0.190 3.776 3.960 0.011 0.000 0.275 78 G C -0.655 174.256 174.900 0.018 0.000 0.709 78 G CA 0.518 45.626 45.100 0.013 0.000 2.089 78 G HN 0.786 9.080 8.290 0.007 0.000 0.571 79 G N 2.244 111.058 108.800 0.024 0.000 3.685 79 G HA2 -0.195 3.782 3.960 0.029 0.000 0.215 79 G HA3 -0.195 3.778 3.960 0.021 0.000 0.215 79 G C -0.745 174.173 174.900 0.031 0.000 0.987 79 G CA 0.368 45.484 45.100 0.026 0.000 0.884 79 G HN 0.251 8.667 8.290 0.027 -0.109 0.406 80 S N 2.378 118.095 115.700 0.029 0.000 2.545 80 S HA 0.129 4.617 4.470 0.030 0.000 0.275 80 S C -0.345 174.283 174.600 0.047 0.000 1.299 80 S CA -0.431 57.788 58.200 0.032 0.000 1.048 80 S CB 0.997 64.211 63.200 0.024 0.000 0.938 80 S HN -0.394 7.931 8.310 0.024 0.000 0.496 81 S N 4.237 119.969 115.700 0.054 0.000 2.624 81 S HA 0.095 4.719 4.470 0.099 -0.094 0.263 81 S C 1.355 176.002 174.600 0.078 0.000 1.287 81 S CA -0.465 57.783 58.200 0.079 0.000 0.990 81 S CB 2.007 65.253 63.200 0.076 0.000 0.950 81 S HN -0.217 8.275 8.310 0.045 -0.154 0.561 82 L N 0.606 121.896 121.223 0.111 0.000 2.012 82 L HA -0.365 4.019 4.340 0.072 0.000 0.210 82 L C 1.985 178.897 176.870 0.070 0.000 1.073 82 L CA 4.146 59.044 54.840 0.097 0.000 0.748 82 L CB -0.138 42.010 42.059 0.149 0.000 0.891 82 L HN 0.234 8.555 8.230 0.151 0.000 0.431 83 E N -2.561 117.683 120.200 0.073 0.000 2.285 83 E HA -0.341 4.069 4.350 0.045 -0.032 0.194 83 E C 2.048 178.669 176.600 0.035 0.000 0.997 83 E CA 2.419 58.849 56.400 0.050 0.000 0.845 83 E CB -0.615 29.114 29.700 0.049 0.000 0.782 83 E HN -0.541 7.872 8.360 0.089 0.000 0.491 84 D N -0.079 120.343 120.400 0.038 0.000 2.149 84 D HA -0.187 4.467 4.640 0.022 0.000 0.201 84 D C 1.796 178.108 176.300 0.021 0.000 0.972 84 D CA 2.670 56.687 54.000 0.027 0.000 0.835 84 D CB 0.034 40.852 40.800 0.030 0.000 0.966 84 D HN -0.529 7.717 8.370 0.049 0.154 0.476 85 I N -6.804 113.779 120.570 0.023 0.000 2.500 85 I HA -0.054 4.123 4.170 0.011 0.000 0.252 85 I C 1.164 177.286 176.117 0.008 0.000 1.142 85 I CA 0.983 62.292 61.300 0.014 0.000 1.451 85 I CB 0.668 38.676 38.000 0.014 0.000 1.093 85 I HN -0.295 7.934 8.210 0.032 0.000 0.430 86 G N -0.870 107.937 108.800 0.011 0.000 2.507 86 G HA2 -0.131 3.831 3.960 0.003 0.000 0.225 86 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.225 86 G C -1.387 173.517 174.900 0.005 0.000 1.078 86 G CA -0.121 44.981 45.100 0.003 0.000 0.939 86 G HN -0.603 7.699 8.290 0.020 0.000 0.538 87 I N -0.863 119.719 120.570 0.020 0.000 3.424 87 I HA 0.405 4.586 4.170 0.018 0.000 0.339 87 I C -0.457 175.683 176.117 0.039 0.000 1.549 87 I CA -2.128 59.190 61.300 0.030 0.000 1.049 87 I CB -1.043 36.985 38.000 0.046 0.000 1.439 87 I HN -0.190 7.968 8.210 0.027 0.068 0.500 88 T N -0.583 113.987 114.554 0.026 0.000 3.023 88 T HA -0.164 4.207 4.350 0.035 0.000 0.266 88 T C -0.608 174.104 174.700 0.019 0.000 1.093 88 T CA 2.013 64.128 62.100 0.025 0.000 1.129 88 T CB 0.413 69.291 68.868 0.016 0.000 0.899 88 T HN 0.264 8.452 8.240 0.016 0.062 0.491 89 V N -3.619 116.303 119.914 0.013 0.000 3.040 89 V HA 0.296 4.422 4.120 0.009 0.000 0.312 89 V C -1.579 174.521 176.094 0.011 0.000 1.115 89 V CA -3.399 58.906 62.300 0.008 0.000 0.998 89 V CB 2.929 34.750 31.823 -0.003 0.000 1.042 89 V HN -0.852 7.309 8.190 0.010 0.035 0.433 90 D N -0.197 120.210 120.400 0.013 0.000 2.658 90 D HA -0.327 4.424 4.640 0.037 -0.090 0.230 90 D C -0.847 175.459 176.300 0.010 0.000 1.118 90 D CA 1.210 55.223 54.000 0.021 0.000 0.848 90 D CB -0.298 40.512 40.800 0.018 0.000 1.160 90 D HN 0.059 8.435 8.370 0.009 0.000 0.497 91 T N 2.593 117.160 114.554 0.022 0.000 2.883 91 T HA 0.284 4.618 4.350 -0.025 0.000 0.296 91 T C -2.182 172.530 174.700 0.019 0.000 1.117 91 T CA -1.307 60.793 62.100 -0.000 0.000 1.006 91 T CB 2.202 71.064 68.868 -0.010 0.000 1.191 91 T HN -0.214 8.053 8.240 0.044 0.000 0.508 92 V N 4.341 124.255 119.914 -0.001 0.000 2.448 92 V HA 0.186 4.330 4.120 0.040 0.000 0.295 92 V C -1.605 174.486 176.094 -0.004 0.000 1.025 92 V CA -0.556 61.754 62.300 0.016 0.000 0.859 92 V CB 1.464 33.304 31.823 0.028 0.000 0.988 92 V HN 0.366 8.537 8.190 -0.032 0.000 0.431 93 L N 5.392 126.609 121.223 -0.010 0.000 2.334 93 L HA 0.681 5.225 4.340 -0.041 -0.229 0.272 93 L C -0.728 176.100 176.870 -0.071 0.000 1.020 93 L CA -2.103 52.709 54.840 -0.048 0.000 0.812 93 L CB 2.087 44.101 42.059 -0.075 0.000 1.264 93 L HN 0.660 8.895 8.230 0.009 0.000 0.439 94 N N 0.813 119.466 118.700 -0.077 0.000 2.540 94 N HA 0.218 5.007 4.740 -0.109 -0.115 0.275 94 N C -1.211 174.231 175.510 -0.112 0.000 1.053 94 N CA -0.745 52.253 53.050 -0.087 0.000 0.876 94 N CB 2.022 40.485 38.487 -0.040 0.000 1.284 94 N HN -0.146 8.194 8.380 -0.067 0.000 0.518 95 V N 4.961 124.759 119.914 -0.193 0.000 2.409 95 V HA -0.153 4.086 4.120 -0.157 -0.213 0.270 95 V C -0.326 175.728 176.094 -0.067 0.000 1.019 95 V CA 1.525 63.698 62.300 -0.213 0.000 1.066 95 V CB -0.474 31.047 31.823 -0.503 0.000 1.021 95 V HN -0.069 7.977 8.190 -0.240 0.000 0.476 96 E N 9.174 129.398 120.200 0.040 0.000 2.222 96 E HA 0.264 4.673 4.350 0.098 0.000 0.267 96 E C -1.258 175.444 176.600 0.169 0.000 0.963 96 E CA -3.027 53.430 56.400 0.095 0.000 0.837 96 E CB 3.858 33.576 29.700 0.030 0.000 1.183 96 E HN -0.110 8.259 8.360 0.015 0.000 0.403 97 E N 3.029 123.277 120.200 0.080 0.000 2.257 97 E HA -0.017 4.224 4.350 -0.422 -0.144 0.278 97 E C 0.151 176.678 176.600 -0.122 0.000 1.049 97 E CA 0.206 56.519 56.400 -0.144 0.000 0.876 97 E CB 0.546 30.164 29.700 -0.136 0.000 1.035 97 E HN 0.330 8.737 8.360 0.078 0.000 0.419 98 K N 5.405 125.705 120.400 -0.167 0.000 2.469 98 K HA -0.273 4.014 4.320 -0.055 0.000 0.274 98 K C -0.136 176.416 176.600 -0.081 0.000 0.983 98 K CA 0.685 56.917 56.287 -0.092 0.000 0.974 98 K CB 0.550 33.001 32.500 -0.081 0.000 0.913 98 K HN -0.199 7.770 8.250 -0.282 0.112 0.493 99 E N 3.268 123.439 120.200 -0.049 0.000 2.029 99 E HA -0.056 4.269 4.350 -0.043 0.000 0.276 99 E C -0.625 175.953 176.600 -0.038 0.000 1.163 99 E CA -0.020 56.357 56.400 -0.039 0.000 0.909 99 E CB -1.078 28.607 29.700 -0.026 0.000 1.046 99 E HN 0.099 8.435 8.360 -0.039 0.000 0.406 100 Q N 3.481 123.255 119.800 -0.044 0.000 2.552 100 Q HA 0.372 4.695 4.340 -0.029 0.000 0.289 100 Q C -1.311 174.671 176.000 -0.031 0.000 1.097 100 Q CA -0.797 54.984 55.803 -0.037 0.000 0.812 100 Q CB 2.839 31.549 28.738 -0.046 0.000 1.460 100 Q HN 0.038 8.277 8.270 -0.051 0.000 0.452 101 S N -0.128 115.557 115.700 -0.025 0.000 2.603 101 S HA 0.265 4.722 4.470 -0.022 0.000 0.274 101 S C -1.363 173.226 174.600 -0.018 0.000 1.168 101 S CA 0.163 58.350 58.200 -0.021 0.000 0.963 101 S CB 0.883 64.073 63.200 -0.016 0.000 1.078 101 S HN 0.075 8.370 8.310 -0.024 0.000 0.477 102 S N 3.569 119.259 115.700 -0.018 0.000 2.519 102 S HA 0.082 4.542 4.470 -0.016 0.000 0.245 102 S C -1.749 172.844 174.600 -0.013 0.000 1.152 102 S CA 0.079 58.270 58.200 -0.016 0.000 1.175 102 S CB -0.074 63.115 63.200 -0.017 0.000 0.829 102 S HN 0.233 8.532 8.310 -0.019 0.000 0.472 103 Q N 0.387 120.180 119.800 -0.012 0.000 2.737 103 Q HA 0.243 4.578 4.340 -0.009 0.000 0.307 103 Q C -1.534 174.461 176.000 -0.008 0.000 0.905 103 Q CA -1.008 54.789 55.803 -0.009 0.000 0.753 103 Q CB 1.373 30.105 28.738 -0.009 0.000 1.463 103 Q HN -0.180 7.994 8.270 -0.012 0.089 0.455 104 S N -1.328 114.368 115.700 -0.007 0.000 2.655 104 S HA 0.178 4.644 4.470 -0.007 0.000 0.266 104 S C -0.796 173.801 174.600 -0.005 0.000 1.149 104 S CA -0.275 57.922 58.200 -0.006 0.000 0.818 104 S CB 1.333 64.529 63.200 -0.006 0.000 1.130 104 S HN 0.192 8.498 8.310 -0.007 0.000 0.476 105 G N 0.364 109.161 108.800 -0.005 0.000 4.278 105 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.160 105 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.160 105 G C -2.426 172.471 174.900 -0.004 0.000 2.002 105 G CA 0.188 45.286 45.100 -0.004 0.000 1.013 105 G HN 0.341 8.628 8.290 -0.005 0.000 0.315 106 P HA 0.178 4.596 4.420 -0.003 0.000 0.271 106 P C -1.268 176.030 177.300 -0.003 0.000 1.216 106 P CA -0.175 62.923 63.100 -0.003 0.000 0.776 106 P CB 0.565 32.263 31.700 -0.004 0.000 0.881 107 S N 0.250 115.949 115.700 -0.003 0.000 2.614 107 S HA 0.166 4.634 4.470 -0.003 0.000 0.288 107 S C -0.548 174.050 174.600 -0.002 0.000 1.137 107 S CA -0.726 57.472 58.200 -0.003 0.000 0.992 107 S CB 1.305 64.504 63.200 -0.003 0.000 1.026 107 S HN 0.030 8.338 8.310 -0.003 0.000 0.486 108 S N 4.852 120.551 115.700 -0.002 0.000 2.565 108 S HA 0.265 4.734 4.470 -0.002 0.000 0.290 108 S C 0.163 174.761 174.600 -0.002 0.000 1.150 108 S CA 0.087 58.286 58.200 -0.002 0.000 1.058 108 S CB 1.123 64.322 63.200 -0.002 0.000 1.032 108 S HN 0.261 8.570 8.310 -0.003 0.000 0.510 109 G N 0.000 108.799 108.800 -0.002 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 109 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 109 G HN 0.000 8.289 8.290 -0.002 0.000 0.925