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 2dmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKI LDSKAIDLMN ALMRLNQIRP GLQYKLLSQS GPVHAPVFTM DATA SEQUENCE SVDVDGTTYE ASGPSKKTAK LHVAVKVLQA MGYPTGFDAD ISGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.232 115.932 115.700 0.000 0.000 2.591 2 S HA 0.156 4.626 4.470 0.000 0.000 0.235 2 S C 0.180 174.781 174.600 0.001 0.000 1.074 2 S CA 0.178 58.379 58.200 0.000 0.000 0.925 2 S CB 0.694 63.893 63.200 -0.001 0.000 0.818 2 S HN -0.100 8.210 8.310 0.000 0.000 0.535 3 S N 1.259 116.960 115.700 0.001 0.000 2.549 3 S HA -0.027 4.444 4.470 0.002 0.000 0.279 3 S C 0.452 175.053 174.600 0.003 0.000 1.321 3 S CA 1.167 59.368 58.200 0.002 0.000 1.054 3 S CB 0.380 63.581 63.200 0.002 0.000 0.899 3 S HN -0.407 7.903 8.310 0.001 0.000 0.497 4 G N 4.280 113.082 108.800 0.003 0.000 2.643 4 G HA2 -0.185 3.777 3.960 0.004 0.000 0.280 4 G HA3 -0.185 3.777 3.960 0.004 0.000 0.280 4 G C -1.382 173.520 174.900 0.005 0.000 1.120 4 G CA -0.055 45.047 45.100 0.004 0.000 1.165 4 G HN 0.042 8.334 8.290 0.003 0.000 0.540 5 S N 0.368 116.071 115.700 0.005 0.000 2.536 5 S HA 0.322 4.796 4.470 0.007 0.000 0.298 5 S C 0.286 174.890 174.600 0.007 0.000 1.083 5 S CA -1.127 57.077 58.200 0.007 0.000 0.995 5 S CB 2.020 65.224 63.200 0.007 0.000 1.058 5 S HN -0.367 7.946 8.310 0.005 0.000 0.488 6 S N 2.447 118.152 115.700 0.009 0.000 2.336 6 S HA 0.006 4.480 4.470 0.007 0.000 0.216 6 S C 0.395 175.001 174.600 0.009 0.000 1.032 6 S CA 0.945 59.150 58.200 0.009 0.000 0.973 6 S CB 0.537 63.743 63.200 0.009 0.000 0.888 6 S HN 0.427 8.743 8.310 0.010 0.000 0.455 7 G N 2.167 110.974 108.800 0.012 0.000 3.081 7 G HA2 -0.244 3.726 3.960 0.016 0.000 0.603 7 G HA3 -0.244 3.723 3.960 0.011 0.000 0.603 7 G C -1.362 173.546 174.900 0.014 0.000 1.106 7 G CA -0.322 44.786 45.100 0.014 0.000 1.001 7 G HN -0.313 7.985 8.290 0.013 0.000 0.445 8 R N 2.137 122.649 120.500 0.019 0.000 2.202 8 R HA 0.064 4.411 4.340 0.013 0.000 0.334 8 R C -0.363 175.947 176.300 0.017 0.000 1.036 8 R CA -0.547 55.564 56.100 0.017 0.000 0.878 8 R CB 0.932 31.244 30.300 0.021 0.000 1.067 8 R HN 0.205 8.489 8.270 0.023 0.000 0.457 9 K N 7.057 127.463 120.400 0.010 0.000 2.296 9 K HA 0.124 4.451 4.320 0.012 0.000 0.257 9 K C -1.023 175.578 176.600 0.001 0.000 1.088 9 K CA -0.425 55.866 56.287 0.008 0.000 0.980 9 K CB 0.185 32.689 32.500 0.005 0.000 1.430 9 K HN 0.288 8.542 8.250 0.008 0.000 0.441 10 I N 4.403 124.972 120.570 -0.002 0.000 2.465 10 I HA 0.168 4.331 4.170 -0.013 0.000 0.291 10 I C -1.166 174.939 176.117 -0.020 0.000 1.014 10 I CA -0.562 60.730 61.300 -0.013 0.000 1.093 10 I CB 1.965 39.953 38.000 -0.020 0.000 1.267 10 I HN 0.038 8.251 8.210 0.004 0.000 0.431 11 L N 1.835 123.045 121.223 -0.022 0.000 2.482 11 L HA 0.463 4.784 4.340 -0.032 0.000 0.263 11 L C -1.724 175.129 176.870 -0.027 0.000 0.957 11 L CA 0.268 55.093 54.840 -0.025 0.000 0.836 11 L CB 1.999 44.048 42.059 -0.017 0.000 1.324 11 L HN 0.068 8.286 8.230 -0.020 0.000 0.406 12 D N 2.643 123.024 120.400 -0.033 0.000 2.871 12 D HA 0.105 4.731 4.640 -0.025 0.000 0.209 12 D C -0.404 175.878 176.300 -0.030 0.000 1.292 12 D CA 0.642 54.623 54.000 -0.031 0.000 0.869 12 D CB 1.879 42.657 40.800 -0.037 0.000 1.663 12 D HN -0.078 8.270 8.370 -0.037 0.000 0.557 13 S N 1.745 117.432 115.700 -0.023 0.000 2.489 13 S HA 0.116 4.574 4.470 -0.020 0.000 0.237 13 S C 0.166 174.756 174.600 -0.016 0.000 1.220 13 S CA -0.262 57.927 58.200 -0.019 0.000 1.231 13 S CB 0.256 63.447 63.200 -0.015 0.000 0.900 13 S HN 0.139 8.437 8.310 -0.020 0.000 0.492 14 K N 0.551 120.939 120.400 -0.020 0.000 2.147 14 K HA -0.151 4.160 4.320 -0.015 0.000 0.205 14 K C 0.633 177.227 176.600 -0.010 0.000 1.049 14 K CA 0.897 57.174 56.287 -0.017 0.000 0.936 14 K CB -0.013 32.473 32.500 -0.024 0.000 0.722 14 K HN -0.135 8.022 8.250 -0.026 0.078 0.446 15 A N -0.734 122.081 122.820 -0.008 0.000 2.251 15 A HA 0.079 4.403 4.320 0.006 0.000 0.278 15 A C -0.643 176.943 177.584 0.003 0.000 1.206 15 A CA -0.536 51.503 52.037 0.003 0.000 0.822 15 A CB 0.703 19.711 19.000 0.013 0.000 1.187 15 A HN -0.365 7.756 8.150 -0.014 0.021 0.504 16 I N -0.386 120.190 120.570 0.010 0.000 2.448 16 I HA 0.037 4.205 4.170 -0.004 0.000 0.281 16 I C -0.760 175.355 176.117 -0.003 0.000 1.027 16 I CA -0.276 61.024 61.300 0.001 0.000 1.111 16 I CB 0.577 38.577 38.000 0.000 0.000 1.236 16 I HN 0.057 8.279 8.210 0.020 0.000 0.452 17 D N 3.945 124.339 120.400 -0.010 0.000 2.837 17 D HA -0.347 4.281 4.640 -0.020 0.000 0.230 17 D C -1.203 175.093 176.300 -0.007 0.000 1.152 17 D CA 1.267 55.255 54.000 -0.020 0.000 0.736 17 D CB -0.416 40.360 40.800 -0.041 0.000 1.084 17 D HN 0.537 8.901 8.370 -0.009 0.000 0.429 18 L N -3.065 118.168 121.223 0.017 0.000 2.541 18 L HA 0.251 4.633 4.340 0.070 0.000 0.187 18 L C 1.291 178.185 176.870 0.040 0.000 1.098 18 L CA 1.074 55.945 54.840 0.052 0.000 0.846 18 L CB 0.017 42.122 42.059 0.077 0.000 1.151 18 L HN -0.523 7.691 8.230 0.011 0.023 0.492 19 M N -2.481 117.129 119.600 0.018 0.000 2.331 19 M HA -0.425 4.055 4.480 -0.001 0.000 0.260 19 M C 0.768 177.068 176.300 0.000 0.000 1.072 19 M CA 2.704 58.005 55.300 0.001 0.000 1.065 19 M CB -1.848 30.744 32.600 -0.013 0.000 1.392 19 M HN 0.190 8.488 8.290 0.013 0.000 0.427 20 N N -0.061 118.640 118.700 0.002 0.000 2.069 20 N HA -0.447 4.287 4.740 -0.011 0.000 0.196 20 N C 2.037 177.546 175.510 -0.002 0.000 1.024 20 N CA 3.425 56.473 53.050 -0.004 0.000 0.869 20 N CB -0.791 37.691 38.487 -0.008 0.000 1.035 20 N HN 0.033 8.353 8.380 0.004 0.063 0.434 21 A N -0.462 122.366 122.820 0.015 0.000 1.858 21 A HA -0.330 3.995 4.320 0.008 0.000 0.216 21 A C 1.328 178.917 177.584 0.009 0.000 1.190 21 A CA 3.190 55.237 52.037 0.018 0.000 0.617 21 A CB -0.490 18.537 19.000 0.044 0.000 0.827 21 A HN -0.325 7.838 8.150 0.027 0.004 0.443 22 L N -1.853 119.374 121.223 0.005 0.000 1.997 22 L HA -0.504 3.840 4.340 0.006 0.000 0.216 22 L C 2.664 179.539 176.870 0.008 0.000 1.074 22 L CA 3.062 57.898 54.840 -0.006 0.000 0.763 22 L CB -0.243 41.788 42.059 -0.047 0.000 0.890 22 L HN -0.235 7.938 8.230 0.007 0.061 0.434 23 M N -3.240 116.357 119.600 -0.004 0.000 2.159 23 M HA -0.387 4.094 4.480 0.002 0.000 0.263 23 M C 2.284 178.576 176.300 -0.013 0.000 1.063 23 M CA 2.880 58.176 55.300 -0.006 0.000 1.110 23 M CB -0.775 31.817 32.600 -0.013 0.000 1.374 23 M HN -0.330 7.955 8.290 -0.009 0.000 0.411 24 R N -0.751 119.735 120.500 -0.024 0.000 2.082 24 R HA -0.336 3.963 4.340 -0.068 0.000 0.234 24 R C 2.336 178.606 176.300 -0.050 0.000 1.136 24 R CA 2.884 58.952 56.100 -0.054 0.000 0.935 24 R CB -0.723 29.537 30.300 -0.066 0.000 0.842 24 R HN -0.406 7.752 8.270 -0.018 0.101 0.430 25 L N -0.679 120.534 121.223 -0.016 0.000 2.064 25 L HA -0.363 3.962 4.340 -0.024 0.000 0.216 25 L C 1.596 178.475 176.870 0.014 0.000 1.077 25 L CA 3.486 58.330 54.840 0.006 0.000 0.766 25 L CB -0.393 41.708 42.059 0.070 0.000 0.890 25 L HN 0.344 8.571 8.230 -0.004 0.000 0.435 26 N N -2.792 115.927 118.700 0.031 0.000 2.270 26 N HA -0.205 4.744 4.740 0.036 -0.187 0.181 26 N C 2.329 177.837 175.510 -0.003 0.000 1.016 26 N CA 2.503 55.571 53.050 0.029 0.000 0.870 26 N CB -0.400 38.114 38.487 0.045 0.000 0.979 26 N HN -0.534 7.855 8.380 0.036 0.012 0.431 27 Q N -0.418 119.368 119.800 -0.023 0.000 2.050 27 Q HA -0.228 4.096 4.340 -0.027 0.000 0.202 27 Q C 2.143 178.114 176.000 -0.049 0.000 0.980 27 Q CA 2.488 58.267 55.803 -0.039 0.000 0.840 27 Q CB -0.190 28.513 28.738 -0.059 0.000 0.898 27 Q HN -0.539 7.606 8.270 -0.024 0.111 0.424 28 I N -7.460 113.067 120.570 -0.071 0.000 2.406 28 I HA -0.122 4.006 4.170 -0.069 0.000 0.249 28 I C 0.570 176.670 176.117 -0.028 0.000 1.122 28 I CA 1.947 63.205 61.300 -0.070 0.000 1.431 28 I CB 0.763 38.693 38.000 -0.116 0.000 1.087 28 I HN -0.248 7.914 8.210 -0.080 0.000 0.424 29 R N -1.255 119.233 120.500 -0.020 0.000 2.443 29 R HA 0.548 4.885 4.340 -0.006 0.000 0.287 29 R C -2.401 173.895 176.300 -0.007 0.000 1.425 29 R CA -3.956 52.139 56.100 -0.009 0.000 1.300 29 R CB -0.215 30.081 30.300 -0.006 0.000 1.129 29 R HN -0.130 8.125 8.270 -0.024 0.000 0.577 30 P HA 0.015 4.521 4.420 0.007 -0.081 0.271 30 P C 0.713 178.011 177.300 -0.003 0.000 1.218 30 P CA -0.196 62.904 63.100 0.000 0.000 0.780 30 P CB 0.537 32.236 31.700 -0.001 0.000 0.901 31 G N 2.990 111.792 108.800 0.003 0.000 2.417 31 G HA2 -0.233 3.731 3.960 0.007 0.000 0.291 31 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.291 31 G C -0.812 174.070 174.900 -0.030 0.000 1.094 31 G CA 0.046 45.144 45.100 -0.004 0.000 1.146 31 G HN 0.257 8.555 8.290 0.014 0.000 0.519 32 L N -0.837 120.359 121.223 -0.045 0.000 2.365 32 L HA 0.260 4.509 4.340 -0.152 0.000 0.267 32 L C -0.775 175.966 176.870 -0.215 0.000 1.033 32 L CA -1.156 53.585 54.840 -0.166 0.000 0.802 32 L CB 1.449 43.357 42.059 -0.252 0.000 1.267 32 L HN -0.317 7.913 8.230 0.001 0.000 0.457 33 Q N 0.782 120.361 119.800 -0.368 0.000 2.285 33 Q HA 0.198 4.479 4.340 -0.098 0.000 0.269 33 Q C -1.554 174.212 176.000 -0.389 0.000 1.030 33 Q CA -0.607 55.049 55.803 -0.246 0.000 0.788 33 Q CB 2.402 31.079 28.738 -0.101 0.000 1.266 33 Q HN 0.138 8.159 8.270 -0.416 0.000 0.438 34 Y N 2.003 122.318 120.300 0.025 0.000 2.377 34 Y HA 0.704 5.443 4.550 0.039 -0.165 0.339 34 Y C 0.094 176.014 175.900 0.033 0.000 1.011 34 Y CA -1.373 56.746 58.100 0.031 0.000 1.093 34 Y CB 1.814 40.289 38.460 0.026 0.000 1.201 34 Y HN 0.100 8.506 8.280 0.211 0.000 0.455 35 K N 2.808 123.311 120.400 0.171 0.000 2.435 35 K HA 0.336 4.726 4.320 0.116 0.000 0.251 35 K C -2.290 174.380 176.600 0.117 0.000 0.954 35 K CA -1.809 54.548 56.287 0.117 0.000 0.820 35 K CB 3.802 36.344 32.500 0.070 0.000 1.292 35 K HN 0.042 8.395 8.250 0.171 0.000 0.436 36 L N 4.715 126.000 121.223 0.102 0.000 2.270 36 L HA 0.304 4.906 4.340 0.112 -0.194 0.286 36 L C 0.739 177.642 176.870 0.055 0.000 1.059 36 L CA -1.023 53.876 54.840 0.098 0.000 0.839 36 L CB -0.014 42.122 42.059 0.128 0.000 1.221 36 L HN 0.311 8.597 8.230 0.094 0.000 0.431 37 L N 6.259 127.510 121.223 0.047 0.000 1.997 37 L HA -0.251 4.104 4.340 0.024 0.000 0.216 37 L C 0.530 177.402 176.870 0.002 0.000 1.074 37 L CA 2.379 57.234 54.840 0.024 0.000 0.763 37 L CB 0.102 42.175 42.059 0.023 0.000 0.890 37 L HN 0.139 8.406 8.230 0.062 0.000 0.434 38 S N -5.752 109.940 115.700 -0.014 0.000 2.597 38 S HA 0.018 4.458 4.470 -0.050 0.000 0.274 38 S C -2.370 172.168 174.600 -0.103 0.000 1.132 38 S CA -0.832 57.338 58.200 -0.050 0.000 0.835 38 S CB 1.129 64.304 63.200 -0.042 0.000 1.092 38 S HN -0.687 7.620 8.310 -0.004 0.000 0.457 39 Q N 3.239 122.943 119.800 -0.161 0.000 2.337 39 Q HA 0.747 5.152 4.340 -0.277 -0.231 0.270 39 Q C -1.692 174.184 176.000 -0.207 0.000 1.043 39 Q CA -1.310 54.327 55.803 -0.277 0.000 0.794 39 Q CB 2.109 30.549 28.738 -0.498 0.000 1.281 39 Q HN 0.189 8.379 8.270 -0.133 0.000 0.446 40 S N 5.304 120.892 115.700 -0.187 0.000 2.661 40 S HA 0.243 4.639 4.470 -0.125 0.000 0.285 40 S C -1.754 172.766 174.600 -0.134 0.000 1.138 40 S CA -1.212 56.909 58.200 -0.132 0.000 0.855 40 S CB 1.455 64.602 63.200 -0.088 0.000 1.136 40 S HN 0.004 8.194 8.310 -0.200 0.000 0.484 41 G N 0.207 108.943 108.800 -0.106 0.000 2.549 41 G HA2 -0.226 3.682 3.960 -0.087 0.000 0.404 41 G HA3 -0.226 3.662 3.960 -0.120 0.000 0.404 41 G C -2.730 172.099 174.900 -0.117 0.000 1.292 41 G CA -0.748 44.287 45.100 -0.108 0.000 0.935 41 G HN -0.008 8.229 8.290 -0.089 0.000 0.512 42 P HA 0.193 4.569 4.420 -0.074 0.000 0.282 42 P C -0.497 176.724 177.300 -0.132 0.000 1.286 42 P CA -1.106 61.909 63.100 -0.142 0.000 0.777 42 P CB 1.310 32.859 31.700 -0.251 0.000 1.184 43 V N -2.365 117.516 119.914 -0.054 0.000 2.878 43 V HA -0.201 3.910 4.120 -0.015 0.000 0.250 43 V C 0.515 176.631 176.094 0.037 0.000 1.075 43 V CA 1.597 63.898 62.300 0.002 0.000 1.096 43 V CB 0.111 31.962 31.823 0.046 0.000 0.724 43 V HN -0.028 8.160 8.190 -0.004 0.000 0.467 44 H N -1.849 117.237 119.070 0.026 0.000 2.520 44 H HA 0.120 4.698 4.556 0.037 0.000 0.279 44 H C -1.035 174.315 175.328 0.037 0.000 0.990 44 H CA 0.731 56.798 56.048 0.031 0.000 1.288 44 H CB 0.897 30.671 29.762 0.020 0.000 1.446 44 H HN -0.175 8.094 8.280 -0.018 0.000 0.538 45 A N 0.455 122.904 122.820 -0.618 0.000 3.105 45 A HA 0.414 4.651 4.320 -0.138 0.000 0.297 45 A C -2.409 175.057 177.584 -0.197 0.000 0.977 45 A CA -2.495 49.325 52.037 -0.363 0.000 1.020 45 A CB -0.295 18.415 19.000 -0.485 0.000 1.098 45 A HN -0.025 7.647 8.150 -0.796 0.000 0.497 46 P HA 0.035 4.533 4.420 -0.154 -0.171 0.272 46 P C -1.922 175.348 177.300 -0.050 0.000 1.230 46 P CA -0.306 62.734 63.100 -0.100 0.000 0.788 46 P CB 1.075 32.734 31.700 -0.068 0.000 0.949 47 V N -0.192 119.635 119.914 -0.145 0.000 2.304 47 V HA 0.277 4.593 4.120 0.020 -0.183 0.278 47 V C -0.989 175.021 176.094 -0.141 0.000 1.018 47 V CA -1.120 61.136 62.300 -0.073 0.000 0.814 47 V CB 0.955 32.738 31.823 -0.067 0.000 1.021 47 V HN 0.149 8.207 8.190 -0.220 0.000 0.440 48 F N 8.641 128.559 119.950 -0.053 0.000 2.405 48 F HA 0.158 4.666 4.527 -0.032 0.000 0.358 48 F C -0.253 175.525 175.800 -0.037 0.000 1.151 48 F CA -0.423 57.551 58.000 -0.044 0.000 1.161 48 F CB 0.001 38.968 39.000 -0.055 0.000 1.245 48 F HN 0.344 8.839 8.300 0.325 0.000 0.545 49 T N 8.269 122.867 114.554 0.075 0.000 2.739 49 T HA 0.099 4.491 4.350 0.069 0.000 0.298 49 T C -1.337 173.419 174.700 0.093 0.000 0.929 49 T CA 1.337 63.477 62.100 0.066 0.000 1.014 49 T CB 0.094 68.977 68.868 0.025 0.000 0.914 49 T HN 0.034 8.272 8.240 -0.003 0.000 0.509 50 M N 7.383 127.048 119.600 0.108 0.000 2.494 50 M HA 0.757 5.503 4.480 0.133 -0.187 0.300 50 M C -1.065 175.317 176.300 0.137 0.000 1.189 50 M CA -1.722 53.657 55.300 0.131 0.000 0.982 50 M CB 3.287 35.967 32.600 0.134 0.000 1.534 50 M HN -0.230 8.119 8.290 0.098 0.000 0.488 51 S N -1.621 114.175 115.700 0.159 0.000 2.533 51 S HA 0.830 5.623 4.470 0.154 -0.230 0.271 51 S C -2.139 172.541 174.600 0.134 0.000 1.143 51 S CA -1.002 57.281 58.200 0.138 0.000 0.891 51 S CB 3.102 66.353 63.200 0.086 0.000 1.105 51 S HN 0.173 8.592 8.310 0.183 0.000 0.468 52 V N 1.729 121.720 119.914 0.129 0.000 3.049 52 V HA 0.323 4.417 4.120 -0.043 0.000 0.309 52 V C -2.749 173.396 176.094 0.086 0.000 1.148 52 V CA -1.197 61.129 62.300 0.043 0.000 0.990 52 V CB 4.896 36.720 31.823 0.002 0.000 1.039 52 V HN 0.650 8.941 8.190 0.168 0.000 0.430 53 D N 6.070 126.483 120.400 0.021 0.000 2.381 53 D HA 0.412 5.236 4.640 0.079 -0.136 0.235 53 D C -1.146 175.191 176.300 0.063 0.000 1.068 53 D CA -1.085 52.943 54.000 0.047 0.000 0.832 53 D CB 1.336 42.139 40.800 0.004 0.000 1.101 53 D HN 0.376 8.714 8.370 -0.052 0.000 0.515 54 V N 4.839 124.843 119.914 0.151 0.000 2.686 54 V HA 0.170 4.333 4.120 0.073 0.000 0.306 54 V C -0.488 175.701 176.094 0.157 0.000 1.065 54 V CA -1.679 60.706 62.300 0.141 0.000 0.894 54 V CB 3.766 35.678 31.823 0.149 0.000 1.004 54 V HN 0.769 8.977 8.190 0.212 0.110 0.424 55 D N 8.144 128.600 120.400 0.095 0.000 2.689 55 D HA -0.291 4.383 4.640 0.057 0.000 0.237 55 D C 0.108 176.444 176.300 0.060 0.000 1.148 55 D CA 1.251 55.299 54.000 0.080 0.000 0.656 55 D CB -0.456 40.407 40.800 0.105 0.000 1.050 55 D HN 0.782 9.194 8.370 0.069 0.000 0.426 56 G N -4.328 104.494 108.800 0.038 0.000 2.212 56 G HA2 -0.346 3.616 3.960 0.004 0.000 0.267 56 G HA3 -0.346 3.618 3.960 0.007 0.000 0.267 56 G C -0.755 174.137 174.900 -0.013 0.000 1.002 56 G CA 0.470 45.576 45.100 0.010 0.000 0.729 56 G HN 0.141 8.454 8.290 0.038 0.000 0.517 57 T N 2.692 117.245 114.554 -0.003 0.000 2.815 57 T HA 0.166 4.417 4.350 -0.165 0.000 0.289 57 T C -1.142 173.438 174.700 -0.200 0.000 1.000 57 T CA -0.709 61.308 62.100 -0.137 0.000 0.958 57 T CB 1.748 70.522 68.868 -0.157 0.000 0.944 57 T HN -0.192 7.877 8.240 0.060 0.207 0.442 58 T N 8.797 123.199 114.554 -0.253 0.000 2.743 58 T HA 0.538 5.096 4.350 -0.010 -0.214 0.293 58 T C -0.785 173.742 174.700 -0.288 0.000 0.945 58 T CA 0.282 62.291 62.100 -0.152 0.000 1.030 58 T CB 0.500 69.322 68.868 -0.077 0.000 0.912 58 T HN 0.501 8.600 8.240 -0.235 0.000 0.483 59 Y N 6.719 127.036 120.300 0.029 0.000 2.377 59 Y HA 0.109 4.680 4.550 0.035 0.000 0.339 59 Y C -1.623 174.309 175.900 0.053 0.000 1.011 59 Y CA -1.137 56.988 58.100 0.042 0.000 1.093 59 Y CB 2.496 40.988 38.460 0.054 0.000 1.201 59 Y HN 0.994 9.434 8.280 0.268 0.000 0.455 60 E N 2.269 122.578 120.200 0.182 0.000 2.241 60 E HA 0.585 5.195 4.350 0.145 -0.173 0.263 60 E C -2.061 174.616 176.600 0.128 0.000 0.882 60 E CA -1.284 55.195 56.400 0.132 0.000 0.769 60 E CB 2.659 32.405 29.700 0.076 0.000 1.185 60 E HN 0.296 8.757 8.360 0.168 0.000 0.415 61 A N 4.889 127.787 122.820 0.131 0.000 2.381 61 A HA 0.531 4.920 4.320 0.114 0.000 0.299 61 A C -1.620 176.022 177.584 0.097 0.000 1.049 61 A CA -0.943 51.170 52.037 0.128 0.000 0.715 61 A CB 2.597 21.701 19.000 0.172 0.000 1.222 61 A HN -0.215 8.017 8.150 0.137 0.000 0.428 62 S N 3.327 119.075 115.700 0.079 0.000 2.578 62 S HA 0.652 5.344 4.470 0.048 -0.194 0.283 62 S C -0.126 174.474 174.600 -0.001 0.000 1.195 62 S CA -1.708 56.519 58.200 0.045 0.000 1.050 62 S CB 1.975 65.197 63.200 0.036 0.000 1.012 62 S HN 0.200 8.562 8.310 0.088 0.000 0.511 63 G N -1.199 107.574 108.800 -0.045 0.000 2.727 63 G HA2 0.442 4.329 3.960 -0.121 0.000 0.289 63 G HA3 0.442 4.187 3.960 -0.358 0.000 0.289 63 G C -2.348 172.541 174.900 -0.018 0.000 1.418 63 G CA -1.335 43.676 45.100 -0.148 0.000 0.818 63 G HN -0.501 7.804 8.290 0.024 0.000 0.486 64 P HA 0.080 4.652 4.420 0.054 -0.119 0.226 64 P C -1.196 176.150 177.300 0.077 0.000 1.153 64 P CA 0.390 63.510 63.100 0.032 0.000 0.777 64 P CB 0.832 32.538 31.700 0.010 0.000 0.794 65 S N -4.283 111.400 115.700 -0.028 0.000 2.537 65 S HA 0.176 4.483 4.470 -0.271 0.000 0.271 65 S C -0.349 173.999 174.600 -0.421 0.000 1.148 65 S CA -1.066 56.985 58.200 -0.247 0.000 0.868 65 S CB 3.423 66.483 63.200 -0.234 0.000 1.115 65 S HN -0.857 7.352 8.310 -0.088 0.048 0.461 66 K N 4.643 124.450 120.400 -0.988 0.000 2.107 66 K HA -0.441 3.727 4.320 -0.253 0.000 0.211 66 K C 1.437 177.843 176.600 -0.323 0.000 1.049 66 K CA 4.480 60.418 56.287 -0.581 0.000 0.927 66 K CB -0.398 31.693 32.500 -0.682 0.000 0.714 66 K HN 0.557 7.620 8.250 -1.978 0.000 0.452 67 K N -4.924 115.282 120.400 -0.323 0.000 2.020 67 K HA -0.299 3.892 4.320 -0.214 0.000 0.212 67 K C 2.369 178.855 176.600 -0.190 0.000 1.050 67 K CA 2.999 59.152 56.287 -0.223 0.000 0.929 67 K CB -0.776 31.615 32.500 -0.181 0.000 0.714 67 K HN 0.238 8.244 8.250 -0.397 0.006 0.443 68 T N 2.447 116.878 114.554 -0.205 0.000 2.867 68 T HA -0.280 3.994 4.350 -0.126 0.000 0.268 68 T C 1.542 176.035 174.700 -0.346 0.000 1.057 68 T CA 3.911 65.867 62.100 -0.241 0.000 1.136 68 T CB -0.206 68.484 68.868 -0.297 0.000 0.874 68 T HN -0.556 7.478 8.240 -0.221 0.074 0.466 69 A N 3.049 125.708 122.820 -0.268 0.000 1.851 69 A HA -0.404 3.783 4.320 -0.221 0.000 0.216 69 A C 1.678 179.220 177.584 -0.069 0.000 1.195 69 A CA 3.507 55.449 52.037 -0.158 0.000 0.622 69 A CB -0.852 18.130 19.000 -0.030 0.000 0.831 69 A HN 0.498 8.405 8.150 -0.236 0.102 0.444 70 K N -2.088 118.242 120.400 -0.116 0.000 2.103 70 K HA -0.366 3.920 4.320 -0.057 0.000 0.207 70 K C 2.363 178.906 176.600 -0.096 0.000 1.048 70 K CA 3.521 59.702 56.287 -0.175 0.000 0.930 70 K CB -0.160 32.048 32.500 -0.486 0.000 0.716 70 K HN -0.467 7.690 8.250 -0.155 0.000 0.444 71 L N -0.141 121.044 121.223 -0.064 0.000 2.017 71 L HA -0.428 3.910 4.340 -0.003 0.000 0.208 71 L C 1.093 178.051 176.870 0.147 0.000 1.073 71 L CA 3.519 58.381 54.840 0.036 0.000 0.745 71 L CB -0.129 41.973 42.059 0.071 0.000 0.894 71 L HN -0.720 7.364 8.230 -0.105 0.083 0.432 72 H N -1.051 118.008 119.070 -0.019 0.000 2.352 72 H HA -0.438 4.099 4.556 -0.032 0.000 0.299 72 H C 2.636 177.966 175.328 0.003 0.000 1.097 72 H CA 3.315 59.352 56.048 -0.018 0.000 1.311 72 H CB 0.208 29.957 29.762 -0.022 0.000 1.377 72 H HN 0.131 8.438 8.280 0.223 0.106 0.504 73 V N -0.742 119.272 119.914 0.168 0.000 2.287 73 V HA -0.519 3.692 4.120 0.151 0.000 0.248 73 V C 1.130 177.256 176.094 0.053 0.000 1.053 73 V CA 4.342 66.725 62.300 0.139 0.000 1.027 73 V CB -0.568 31.371 31.823 0.194 0.000 0.646 73 V HN -0.203 8.081 8.190 0.164 0.005 0.447 74 A N -1.083 121.776 122.820 0.065 0.000 1.865 74 A HA -0.365 3.944 4.320 -0.018 0.000 0.217 74 A C 2.076 179.633 177.584 -0.045 0.000 1.191 74 A CA 3.342 55.386 52.037 0.011 0.000 0.623 74 A CB -0.965 18.066 19.000 0.052 0.000 0.826 74 A HN -0.601 7.607 8.150 0.097 0.000 0.444 75 V N -1.710 118.203 119.914 -0.002 0.000 2.313 75 V HA -0.717 3.418 4.120 0.025 0.000 0.253 75 V C 2.179 178.249 176.094 -0.040 0.000 1.070 75 V CA 4.361 66.660 62.300 -0.001 0.000 1.057 75 V CB -0.508 31.311 31.823 -0.006 0.000 0.653 75 V HN -0.354 7.854 8.190 0.030 0.000 0.450 76 K N -0.888 119.469 120.400 -0.071 0.000 1.985 76 K HA -0.395 3.917 4.320 -0.015 0.000 0.210 76 K C 2.301 178.734 176.600 -0.278 0.000 1.047 76 K CA 3.564 59.802 56.287 -0.082 0.000 0.932 76 K CB -0.264 32.259 32.500 0.038 0.000 0.716 76 K HN -0.914 7.301 8.250 -0.047 0.007 0.439 77 V N 0.085 119.582 119.914 -0.695 0.000 2.250 77 V HA -0.633 2.414 4.120 -1.788 0.000 0.253 77 V C 1.916 177.851 176.094 -0.265 0.000 1.065 77 V CA 4.877 66.619 62.300 -0.930 0.000 1.039 77 V CB -0.195 31.218 31.823 -0.683 0.000 0.647 77 V HN -0.663 7.164 8.190 -0.605 0.000 0.446 78 L N -3.148 118.013 121.223 -0.104 0.000 1.989 78 L HA -0.469 3.982 4.340 0.186 0.000 0.211 78 L C 2.626 179.546 176.870 0.083 0.000 1.071 78 L CA 3.008 57.896 54.840 0.080 0.000 0.749 78 L CB -0.952 41.161 42.059 0.091 0.000 0.890 78 L HN -0.410 7.739 8.230 -0.135 0.000 0.431 79 Q N -1.320 118.501 119.800 0.035 0.000 2.152 79 Q HA -0.415 3.955 4.340 0.050 0.000 0.206 79 Q C 2.779 178.803 176.000 0.040 0.000 0.985 79 Q CA 2.905 58.732 55.803 0.041 0.000 0.863 79 Q CB -0.118 28.642 28.738 0.037 0.000 0.904 79 Q HN -0.154 8.118 8.270 0.004 0.000 0.422 80 A N -0.895 121.958 122.820 0.056 0.000 1.898 80 A HA -0.190 4.189 4.320 0.097 0.000 0.216 80 A C 1.436 179.051 177.584 0.052 0.000 1.181 80 A CA 2.732 54.830 52.037 0.102 0.000 0.620 80 A CB -0.558 18.588 19.000 0.244 0.000 0.819 80 A HN 0.161 8.211 8.150 0.022 0.113 0.442 81 M N -3.364 116.256 119.600 0.034 0.000 2.419 81 M HA -0.074 4.390 4.480 -0.026 0.000 0.264 81 M C 0.883 177.062 176.300 -0.202 0.000 1.082 81 M CA 0.556 55.827 55.300 -0.047 0.000 1.119 81 M CB 0.660 33.276 32.600 0.028 0.000 1.398 81 M HN -0.620 7.616 8.290 0.057 0.088 0.453 82 G N -3.841 104.874 108.800 -0.143 0.000 2.173 82 G HA2 -0.319 3.597 3.960 -0.073 0.000 0.174 82 G HA3 -0.319 3.519 3.960 -0.202 0.000 0.174 82 G C -0.869 173.903 174.900 -0.213 0.000 1.025 82 G CA -0.288 44.712 45.100 -0.166 0.000 0.706 82 G HN -0.016 8.105 8.290 -0.043 0.143 0.499 83 Y N 0.675 120.978 120.300 0.005 0.000 2.376 83 Y HA 0.234 4.785 4.550 0.003 0.000 0.325 83 Y C -1.745 174.158 175.900 0.005 0.000 1.199 83 Y CA -2.740 55.362 58.100 0.002 0.000 1.206 83 Y CB 0.679 39.137 38.460 -0.003 0.000 1.229 83 Y HN -0.246 7.961 8.280 0.059 0.108 0.480 84 P HA 0.129 4.599 4.420 0.083 0.000 0.270 84 P C -0.827 176.523 177.300 0.084 0.000 1.242 84 P CA -0.025 63.138 63.100 0.106 0.000 0.768 84 P CB 0.879 32.626 31.700 0.079 0.000 0.820 85 T N 1.009 115.610 114.554 0.079 0.000 3.056 85 T HA 0.143 4.531 4.350 0.064 0.000 0.241 85 T C -0.080 174.654 174.700 0.056 0.000 1.006 85 T CA -0.184 61.966 62.100 0.083 0.000 1.115 85 T CB 1.224 70.165 68.868 0.121 0.000 0.939 85 T HN -0.038 8.251 8.240 0.081 0.000 0.462 86 G N 1.132 109.947 108.800 0.025 0.000 2.610 86 G HA2 -0.128 3.750 3.960 -0.136 0.000 0.136 86 G HA3 -0.128 3.709 3.960 -0.204 0.000 0.136 86 G C -1.198 173.482 174.900 -0.366 0.000 1.070 86 G CA -0.522 44.488 45.100 -0.150 0.000 0.812 86 G HN -0.082 8.244 8.290 0.060 0.000 0.495 87 F N -0.650 119.291 119.950 -0.014 0.000 2.690 87 F HA 0.132 4.647 4.527 -0.019 0.000 0.311 87 F C -2.252 173.540 175.800 -0.014 0.000 1.111 87 F CA -0.033 57.954 58.000 -0.020 0.000 1.003 87 F CB 3.027 42.005 39.000 -0.037 0.000 1.283 87 F HN -0.564 7.782 8.300 0.078 0.000 0.442 88 D N 0.438 120.961 120.400 0.206 0.000 2.738 88 D HA 0.188 4.892 4.640 0.106 0.000 0.308 88 D C -0.789 175.567 176.300 0.093 0.000 1.311 88 D CA -0.154 53.913 54.000 0.112 0.000 0.799 88 D CB 2.748 43.585 40.800 0.061 0.000 1.332 88 D HN 0.051 8.570 8.370 0.249 0.000 0.441 89 A N -0.451 122.404 122.820 0.058 0.000 2.745 89 A HA -0.253 4.087 4.320 0.033 0.000 0.296 89 A C -1.029 176.584 177.584 0.048 0.000 1.500 89 A CA 1.337 53.401 52.037 0.045 0.000 0.766 89 A CB -1.260 17.763 19.000 0.039 0.000 1.030 89 A HN 0.188 8.368 8.150 0.049 0.000 0.489 90 D N -1.390 119.037 120.400 0.045 0.000 2.980 90 D HA 0.111 4.768 4.640 0.029 0.000 0.333 90 D C -0.054 176.252 176.300 0.009 0.000 1.356 90 D CA -0.631 53.385 54.000 0.027 0.000 0.847 90 D CB 0.227 41.038 40.800 0.018 0.000 1.122 90 D HN -0.038 8.349 8.370 0.045 0.010 0.475 91 I N -3.307 117.270 120.570 0.013 0.000 3.087 91 I HA -0.202 3.973 4.170 0.009 0.000 0.318 91 I C -0.108 176.010 176.117 0.002 0.000 1.209 91 I CA 0.906 62.211 61.300 0.008 0.000 1.460 91 I CB 0.890 38.896 38.000 0.009 0.000 1.306 91 I HN -0.424 7.797 8.210 0.018 0.000 0.560 92 S N 4.565 120.266 115.700 0.001 0.000 2.441 92 S HA -0.026 4.440 4.470 -0.006 0.000 0.224 92 S C 0.824 175.424 174.600 0.001 0.000 1.043 92 S CA 0.500 58.699 58.200 -0.002 0.000 0.948 92 S CB 0.557 63.756 63.200 -0.002 0.000 0.810 92 S HN 0.491 8.803 8.310 0.003 0.000 0.504 93 G N 0.589 109.390 108.800 0.003 0.000 2.278 93 G HA2 -0.098 3.864 3.960 0.004 0.000 0.265 93 G HA3 -0.098 3.863 3.960 0.003 0.000 0.265 93 G C -2.644 172.258 174.900 0.004 0.000 1.329 93 G CA -0.356 44.746 45.100 0.003 0.000 1.017 93 G HN -0.713 7.579 8.290 0.004 0.000 0.472 94 P HA 0.036 4.458 4.420 0.003 0.000 0.234 94 P C -1.157 176.145 177.300 0.003 0.000 1.167 94 P CA 0.273 63.375 63.100 0.003 0.000 0.763 94 P CB 0.535 32.236 31.700 0.002 0.000 0.835 95 S N 0.342 116.044 115.700 0.003 0.000 2.454 95 S HA 0.116 4.587 4.470 0.002 0.000 0.306 95 S C -0.602 174.000 174.600 0.004 0.000 1.100 95 S CA -0.929 57.272 58.200 0.002 0.000 1.087 95 S CB 0.786 63.988 63.200 0.002 0.000 1.019 95 S HN -0.446 7.791 8.310 0.003 0.075 0.480 96 S N 5.034 120.737 115.700 0.004 0.000 2.638 96 S HA 0.332 4.806 4.470 0.007 0.000 0.302 96 S C 0.212 174.816 174.600 0.006 0.000 1.096 96 S CA -0.602 57.602 58.200 0.006 0.000 0.953 96 S CB 1.260 64.464 63.200 0.006 0.000 1.107 96 S HN 0.095 8.407 8.310 0.003 0.000 0.503 97 G N 0.000 108.806 108.800 0.010 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 97 G CA 0.000 45.106 45.100 0.010 0.000 0.502 97 G HN 0.000 8.298 8.290 0.013 0.000 0.925