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 1x4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHGD GPGNAVQEIM IPASKAGLVI GKGGETIKQL QERAGVKMVM DATA SEQUENCE IQDGPQNTGA DKPLRITGDP YKVQQAKEMV LELIRDQGSG PSSG 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 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.077 116.780 115.700 0.006 0.000 2.357 2 S HA -0.051 4.423 4.470 0.006 0.000 0.221 2 S C 0.396 175.001 174.600 0.009 0.000 1.031 2 S CA 0.514 58.718 58.200 0.007 0.000 0.982 2 S CB 0.461 63.665 63.200 0.007 0.000 0.853 2 S HN -0.063 8.250 8.310 0.006 0.000 0.458 3 S N 1.176 116.882 115.700 0.010 0.000 3.628 3 S HA -0.137 4.341 4.470 0.013 0.000 0.373 3 S C -0.517 174.094 174.600 0.018 0.000 0.968 3 S CA -0.231 57.977 58.200 0.013 0.000 1.215 3 S CB -1.207 61.999 63.200 0.011 0.000 0.912 3 S HN 0.038 8.354 8.310 0.009 0.000 0.495 4 G N 0.751 109.563 108.800 0.019 0.000 4.876 4 G HA2 0.074 4.051 3.960 0.028 0.000 0.304 4 G HA3 0.074 4.044 3.960 0.016 0.000 0.304 4 G C -1.208 173.710 174.900 0.029 0.000 1.396 4 G CA -0.314 44.800 45.100 0.023 0.000 0.978 4 G HN 0.039 8.339 8.290 0.017 0.000 0.565 5 S N 1.060 116.788 115.700 0.045 0.000 2.485 5 S HA 0.387 4.882 4.470 0.041 0.000 0.312 5 S C -0.346 174.318 174.600 0.106 0.000 1.102 5 S CA -0.219 58.017 58.200 0.060 0.000 1.066 5 S CB 0.435 63.670 63.200 0.058 0.000 1.102 5 S HN -0.177 8.161 8.310 0.046 0.000 0.519 6 S N 4.518 120.246 115.700 0.047 0.000 2.747 6 S HA 0.286 4.763 4.470 0.013 0.000 0.300 6 S C -0.541 174.002 174.600 -0.095 0.000 1.121 6 S CA -0.636 57.538 58.200 -0.043 0.000 0.995 6 S CB 1.067 64.210 63.200 -0.095 0.000 1.113 6 S HN 0.274 8.597 8.310 0.021 0.000 0.547 7 G N 1.276 109.872 108.800 -0.340 0.000 2.766 7 G HA2 -0.041 3.808 3.960 -0.184 0.000 0.208 7 G HA3 -0.041 3.884 3.960 -0.057 0.000 0.208 7 G C -1.500 173.338 174.900 -0.103 0.000 0.991 7 G CA -0.522 44.468 45.100 -0.183 0.000 1.212 7 G HN 0.651 8.532 8.290 -0.681 0.000 0.617 8 H N -1.330 117.740 119.070 0.001 0.000 3.081 8 H HA 0.066 4.622 4.556 0.000 0.000 0.322 8 H C -1.217 174.111 175.328 0.001 0.000 1.266 8 H CA -0.753 55.295 56.048 0.000 0.000 1.279 8 H CB 1.043 30.805 29.762 -0.000 0.000 1.954 8 H HN -0.153 7.818 8.280 -0.516 0.000 0.530 9 G N 1.480 110.360 108.800 0.133 0.000 2.467 9 G HA2 -0.195 3.821 3.960 0.094 0.000 0.226 9 G HA3 -0.195 3.802 3.960 0.061 0.000 0.226 9 G C -1.459 173.466 174.900 0.042 0.000 1.162 9 G CA -0.556 44.592 45.100 0.080 0.000 0.838 9 G HN 0.295 8.664 8.290 0.131 0.000 0.498 10 D N 1.061 121.486 120.400 0.041 0.000 2.462 10 D HA 0.223 4.875 4.640 0.020 0.000 0.249 10 D C 0.120 176.434 176.300 0.023 0.000 1.117 10 D CA -0.300 53.715 54.000 0.026 0.000 0.900 10 D CB 0.930 41.744 40.800 0.024 0.000 1.039 10 D HN -0.129 8.273 8.370 0.053 0.000 0.516 11 G N 2.260 111.071 108.800 0.019 0.000 2.447 11 G HA2 0.080 4.050 3.960 0.016 0.000 0.269 11 G HA3 0.080 4.049 3.960 0.014 0.000 0.269 11 G C -1.748 173.160 174.900 0.013 0.000 1.455 11 G CA -0.956 44.154 45.100 0.015 0.000 1.061 11 G HN 0.061 8.362 8.290 0.019 0.000 0.545 12 P HA 0.075 4.501 4.420 0.010 0.000 0.271 12 P C -0.958 176.349 177.300 0.010 0.000 1.216 12 P CA 0.016 63.122 63.100 0.010 0.000 0.776 12 P CB 0.521 32.226 31.700 0.008 0.000 0.881 13 G N 0.793 109.600 108.800 0.011 0.000 2.677 13 G HA2 0.081 4.047 3.960 0.010 0.000 0.291 13 G HA3 0.081 4.049 3.960 0.013 0.000 0.291 13 G C -1.982 172.926 174.900 0.013 0.000 1.435 13 G CA -0.188 44.919 45.100 0.012 0.000 0.826 13 G HN -0.337 7.959 8.290 0.011 0.000 0.491 14 N N 0.009 118.717 118.700 0.013 0.000 2.324 14 N HA 0.081 4.925 4.740 0.018 -0.094 0.285 14 N C -1.515 174.004 175.510 0.015 0.000 1.076 14 N CA 0.160 53.218 53.050 0.015 0.000 0.864 14 N CB 3.124 41.618 38.487 0.013 0.000 1.632 14 N HN 0.040 8.427 8.380 0.012 0.000 0.478 15 A N 3.093 125.924 122.820 0.019 0.000 2.327 15 A HA 0.224 4.553 4.320 0.015 0.000 0.283 15 A C -2.154 175.438 177.584 0.013 0.000 1.127 15 A CA -0.193 51.854 52.037 0.017 0.000 0.810 15 A CB 1.360 20.375 19.000 0.024 0.000 1.066 15 A HN 0.407 8.486 8.150 0.023 0.085 0.492 16 V N 0.960 120.879 119.914 0.009 0.000 2.760 16 V HA 0.715 5.075 4.120 0.006 -0.236 0.309 16 V C -1.285 174.810 176.094 0.002 0.000 1.077 16 V CA -1.872 60.431 62.300 0.006 0.000 0.910 16 V CB 3.677 35.503 31.823 0.005 0.000 1.008 16 V HN 0.094 8.289 8.190 0.008 0.000 0.424 17 Q N 6.921 126.721 119.800 0.000 0.000 2.323 17 Q HA 0.396 4.734 4.340 -0.003 0.000 0.271 17 Q C -1.632 174.366 176.000 -0.003 0.000 1.048 17 Q CA -1.843 53.958 55.803 -0.003 0.000 0.792 17 Q CB 4.077 32.811 28.738 -0.007 0.000 1.280 17 Q HN 0.630 8.792 8.270 0.001 0.109 0.441 18 E N 4.781 124.979 120.200 -0.004 0.000 2.179 18 E HA 0.961 5.553 4.350 -0.003 -0.244 0.275 18 E C -0.929 175.668 176.600 -0.005 0.000 0.945 18 E CA -1.256 55.142 56.400 -0.003 0.000 0.792 18 E CB 2.297 31.996 29.700 -0.002 0.000 1.125 18 E HN 0.260 8.618 8.360 -0.004 0.000 0.397 19 I N -1.502 119.065 120.570 -0.004 0.000 2.865 19 I HA 0.466 4.632 4.170 -0.006 0.000 0.302 19 I C -1.525 174.590 176.117 -0.004 0.000 1.140 19 I CA -2.211 59.085 61.300 -0.005 0.000 1.021 19 I CB 3.715 41.712 38.000 -0.007 0.000 1.233 19 I HN 0.745 8.953 8.210 -0.004 0.000 0.427 20 M N 2.349 121.947 119.600 -0.004 0.000 2.120 20 M HA 0.066 4.629 4.480 -0.003 -0.085 0.354 20 M C -1.003 175.295 176.300 -0.004 0.000 1.287 20 M CA -0.121 55.177 55.300 -0.004 0.000 1.103 20 M CB 0.071 32.669 32.600 -0.004 0.000 1.623 20 M HN 0.113 8.400 8.290 -0.005 0.000 0.471 21 I N 3.548 124.117 120.570 -0.003 0.000 2.465 21 I HA 0.532 4.700 4.170 -0.003 0.000 0.291 21 I C -2.300 173.816 176.117 -0.002 0.000 1.014 21 I CA -4.849 56.450 61.300 -0.003 0.000 1.093 21 I CB 1.613 39.612 38.000 -0.002 0.000 1.267 21 I HN 0.376 8.444 8.210 -0.003 0.140 0.431 22 P HA 0.160 4.579 4.420 -0.002 0.000 0.269 22 P C 0.194 177.493 177.300 -0.001 0.000 1.263 22 P CA -0.284 62.814 63.100 -0.002 0.000 0.813 22 P CB -0.243 31.456 31.700 -0.002 0.000 0.868 23 A N 7.346 130.165 122.820 -0.001 0.000 2.038 23 A HA -0.460 3.859 4.320 -0.001 0.000 0.224 23 A C 1.190 178.773 177.584 -0.001 0.000 1.190 23 A CA 3.419 55.455 52.037 -0.001 0.000 0.668 23 A CB -0.654 18.345 19.000 -0.001 0.000 0.820 23 A HN 0.258 8.407 8.150 -0.001 0.000 0.474 24 S N -2.511 113.188 115.700 -0.001 0.000 2.353 24 S HA -0.274 4.195 4.470 -0.001 0.000 0.222 24 S C 1.967 176.567 174.600 -0.001 0.000 1.035 24 S CA 3.042 61.242 58.200 -0.001 0.000 1.025 24 S CB -0.604 62.595 63.200 -0.001 0.000 0.902 24 S HN 0.010 8.281 8.310 -0.001 0.039 0.440 25 K N -0.465 119.934 120.400 -0.001 0.000 2.365 25 K HA -0.057 4.262 4.320 -0.001 0.000 0.197 25 K C 1.991 178.591 176.600 -0.001 0.000 1.042 25 K CA 0.409 56.696 56.287 -0.001 0.000 0.987 25 K CB -0.497 32.002 32.500 -0.002 0.000 0.779 25 K HN 0.064 8.229 8.250 -0.001 0.085 0.484 26 A N 0.660 123.479 122.820 -0.001 0.000 1.940 26 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 26 A C 1.228 178.812 177.584 -0.000 0.000 1.176 26 A CA 2.975 55.011 52.037 -0.001 0.000 0.631 26 A CB -0.723 18.276 19.000 -0.001 0.000 0.814 26 A HN 0.288 8.278 8.150 -0.001 0.159 0.446 27 G N -4.832 103.968 108.800 -0.000 0.000 2.848 27 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.208 27 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.208 27 G C 0.346 175.246 174.900 -0.000 0.000 1.152 27 G CA 0.852 45.952 45.100 -0.000 0.000 0.789 27 G HN -0.415 7.861 8.290 -0.001 0.014 0.531 28 L N -1.311 119.911 121.223 -0.000 0.000 2.425 28 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 28 L C 0.858 177.728 176.870 -0.000 0.000 1.065 28 L CA 2.288 57.128 54.840 -0.000 0.000 0.842 28 L CB 0.709 42.768 42.059 -0.000 0.000 1.033 28 L HN -0.201 7.806 8.230 -0.000 0.223 0.474 29 V N -0.854 119.060 119.914 -0.000 0.000 2.992 29 V HA -0.119 4.001 4.120 0.000 0.000 0.250 29 V C 0.754 176.848 176.094 0.000 0.000 1.090 29 V CA 1.805 64.105 62.300 -0.000 0.000 1.101 29 V CB 0.923 32.745 31.823 -0.001 0.000 0.743 29 V HN -0.413 7.777 8.190 -0.000 0.000 0.468 30 I N -2.429 118.142 120.570 0.000 0.000 2.296 30 I HA -0.193 3.977 4.170 0.001 0.000 0.242 30 I C -0.246 175.871 176.117 0.001 0.000 1.087 30 I CA 2.563 63.863 61.300 0.001 0.000 1.393 30 I CB 0.578 38.578 38.000 0.000 0.000 1.093 30 I HN -0.267 7.943 8.210 0.000 0.000 0.421 31 G N -3.761 105.039 108.800 0.001 0.000 2.710 31 G HA2 -0.414 3.546 3.960 0.001 0.000 0.668 31 G HA3 -0.414 3.547 3.960 0.001 0.000 0.668 31 G C -1.533 173.367 174.900 0.001 0.000 1.320 31 G CA -0.864 44.236 45.100 0.001 0.000 0.860 31 G HN -0.889 7.401 8.290 0.000 0.000 0.538 32 K N 2.415 122.815 120.400 0.001 0.000 1.985 32 K HA -0.271 4.050 4.320 0.001 0.000 0.234 32 K C 0.944 177.545 176.600 0.001 0.000 1.140 32 K CA 0.821 57.108 56.287 0.001 0.000 1.141 32 K CB -1.363 31.137 32.500 0.001 0.000 1.165 32 K HN 0.448 8.698 8.250 0.001 0.000 0.301 33 G N 3.908 112.709 108.800 0.001 0.000 2.308 33 G HA2 -0.252 3.709 3.960 0.001 0.000 0.221 33 G HA3 -0.252 3.709 3.960 0.001 0.000 0.221 33 G C -0.890 174.011 174.900 0.001 0.000 1.032 33 G CA -0.162 44.938 45.100 0.001 0.000 0.623 33 G HN 0.320 8.594 8.290 0.001 0.017 0.506 34 G N -0.894 107.907 108.800 0.001 0.000 2.414 34 G HA2 -0.165 3.877 3.960 0.001 0.000 0.191 34 G HA3 -0.165 3.796 3.960 0.001 0.000 0.191 34 G C -0.267 174.634 174.900 0.002 0.000 1.082 34 G CA -0.150 44.951 45.100 0.001 0.000 0.785 34 G HN -0.429 7.777 8.290 0.001 0.085 0.484 35 E N -0.749 119.452 120.200 0.001 0.000 2.140 35 E HA 0.060 4.411 4.350 0.002 0.000 0.191 35 E C 1.409 178.010 176.600 0.002 0.000 0.973 35 E CA 2.170 58.571 56.400 0.002 0.000 0.829 35 E CB 0.378 30.079 29.700 0.001 0.000 0.781 35 E HN -0.195 8.166 8.360 0.001 0.000 0.466 36 T N 1.676 116.231 114.554 0.002 0.000 2.639 36 T HA -0.233 4.118 4.350 0.002 0.000 0.261 36 T C 1.869 176.570 174.700 0.002 0.000 1.053 36 T CA 3.638 65.739 62.100 0.002 0.000 1.158 36 T CB -0.292 68.576 68.868 0.001 0.000 0.863 36 T HN -0.399 7.842 8.240 0.001 0.000 0.413 37 I N 0.938 121.509 120.570 0.002 0.000 2.381 37 I HA -0.448 3.723 4.170 0.002 0.000 0.255 37 I C 0.950 177.068 176.117 0.003 0.000 1.140 37 I CA 2.962 64.263 61.300 0.002 0.000 1.404 37 I CB -0.172 37.829 38.000 0.002 0.000 1.075 37 I HN -0.777 7.434 8.210 0.001 0.000 0.433 38 K N -2.465 117.937 120.400 0.003 0.000 2.097 38 K HA -0.411 3.911 4.320 0.003 0.000 0.206 38 K C 2.166 178.768 176.600 0.004 0.000 1.049 38 K CA 3.064 59.353 56.287 0.003 0.000 0.933 38 K CB -0.428 32.074 32.500 0.003 0.000 0.717 38 K HN -0.076 8.039 8.250 0.002 0.136 0.442 39 Q N -1.763 118.039 119.800 0.004 0.000 2.245 39 Q HA -0.216 4.127 4.340 0.004 0.000 0.201 39 Q C 2.464 178.467 176.000 0.005 0.000 0.955 39 Q CA 2.559 58.364 55.803 0.004 0.000 0.870 39 Q CB 0.254 28.994 28.738 0.004 0.000 0.945 39 Q HN -0.160 8.002 8.270 0.003 0.110 0.461 40 L N -2.144 119.081 121.223 0.004 0.000 2.275 40 L HA -0.303 4.040 4.340 0.005 0.000 0.215 40 L C 1.837 178.711 176.870 0.006 0.000 1.119 40 L CA 2.636 57.478 54.840 0.005 0.000 0.790 40 L CB -0.350 41.711 42.059 0.003 0.000 0.919 40 L HN -0.548 7.552 8.230 0.004 0.133 0.443 41 Q N -2.316 117.488 119.800 0.007 0.000 2.167 41 Q HA -0.304 4.159 4.340 0.009 -0.118 0.202 41 Q C 2.527 178.533 176.000 0.010 0.000 0.970 41 Q CA 2.902 58.710 55.803 0.008 0.000 0.855 41 Q CB -0.134 28.608 28.738 0.007 0.000 0.911 41 Q HN -0.553 7.576 8.270 0.006 0.144 0.438 42 E N -0.991 119.215 120.200 0.009 0.000 2.122 42 E HA -0.185 4.171 4.350 0.011 0.000 0.190 42 E C 1.700 178.308 176.600 0.012 0.000 0.977 42 E CA 1.752 58.158 56.400 0.010 0.000 0.820 42 E CB -0.310 29.394 29.700 0.008 0.000 0.770 42 E HN -0.636 7.612 8.360 0.008 0.117 0.462 43 R N -2.607 117.900 120.500 0.011 0.000 2.127 43 R HA -0.197 4.150 4.340 0.012 0.000 0.238 43 R C 1.591 177.901 176.300 0.017 0.000 1.134 43 R CA 2.345 58.452 56.100 0.012 0.000 0.975 43 R CB 0.167 30.473 30.300 0.009 0.000 0.865 43 R HN -0.657 7.618 8.270 0.009 0.000 0.447 44 A N -6.087 116.743 122.820 0.017 0.000 2.167 44 A HA 0.226 4.562 4.320 0.028 0.000 0.208 44 A C -0.056 177.546 177.584 0.030 0.000 1.198 44 A CA -0.439 51.612 52.037 0.023 0.000 0.863 44 A CB 1.485 20.495 19.000 0.017 0.000 0.904 44 A HN -0.620 7.515 8.150 0.014 0.024 0.484 45 G N -1.114 107.700 108.800 0.023 0.000 2.143 45 G HA2 -0.181 3.791 3.960 0.018 0.000 0.249 45 G HA3 -0.181 3.796 3.960 0.028 0.000 0.249 45 G C -0.631 174.283 174.900 0.023 0.000 0.981 45 G CA 0.503 45.617 45.100 0.023 0.000 0.665 45 G HN 0.098 8.203 8.290 0.018 0.196 0.528 46 V N -5.179 114.747 119.914 0.020 0.000 3.019 46 V HA 0.703 4.834 4.120 0.019 0.000 0.317 46 V C -2.228 173.874 176.094 0.012 0.000 1.094 46 V CA -3.559 58.752 62.300 0.018 0.000 1.000 46 V CB 1.943 33.777 31.823 0.018 0.000 1.060 46 V HN -0.630 7.523 8.190 0.019 0.049 0.443 47 K N 0.085 120.491 120.400 0.011 0.000 2.201 47 K HA 0.224 4.729 4.320 0.008 -0.181 0.278 47 K C -1.265 175.338 176.600 0.006 0.000 1.027 47 K CA -1.115 55.177 56.287 0.008 0.000 0.909 47 K CB 1.563 34.067 32.500 0.007 0.000 1.062 47 K HN 0.296 8.553 8.250 0.012 0.000 0.465 48 M N 3.767 123.370 119.600 0.005 0.000 2.167 48 M HA 0.157 4.639 4.480 0.003 0.000 0.333 48 M C -0.806 175.496 176.300 0.003 0.000 1.030 48 M CA -0.363 54.939 55.300 0.003 0.000 0.963 48 M CB 2.186 34.788 32.600 0.003 0.000 1.589 48 M HN 0.353 8.646 8.290 0.005 0.000 0.431 49 V N 5.400 125.315 119.914 0.002 0.000 2.488 49 V HA 0.217 4.339 4.120 0.002 0.000 0.293 49 V C -1.531 174.564 176.094 0.001 0.000 1.027 49 V CA -0.816 61.485 62.300 0.002 0.000 0.862 49 V CB 3.022 34.846 31.823 0.002 0.000 1.008 49 V HN 0.975 9.166 8.190 0.002 0.000 0.428 50 M N 6.655 126.255 119.600 0.001 0.000 2.217 50 M HA -0.069 4.411 4.480 0.000 0.000 0.352 50 M C -0.939 175.361 176.300 0.000 0.000 1.376 50 M CA -0.232 55.068 55.300 0.000 0.000 1.107 50 M CB -0.552 32.048 32.600 0.000 0.000 1.723 50 M HN 0.329 8.620 8.290 0.001 0.000 0.461 51 I N 4.937 125.507 120.570 0.000 0.000 2.488 51 I HA 0.054 4.224 4.170 0.000 0.000 0.299 51 I C -0.785 175.332 176.117 -0.000 0.000 0.984 51 I CA -2.299 59.002 61.300 0.000 0.000 1.250 51 I CB 0.110 38.110 38.000 0.000 0.000 1.389 51 I HN 0.360 8.473 8.210 -0.000 0.097 0.488 52 Q N 2.745 122.545 119.800 0.000 0.000 2.589 52 Q HA 0.052 4.392 4.340 -0.000 0.000 0.216 52 Q C -1.029 174.971 176.000 -0.000 0.000 0.774 52 Q CA 0.051 55.854 55.803 -0.000 0.000 0.909 52 Q CB 1.386 30.124 28.738 0.000 0.000 1.283 52 Q HN 0.368 8.638 8.270 0.000 0.000 0.597 53 D N -3.189 117.211 120.400 0.000 0.000 2.692 53 D HA -0.227 4.413 4.640 0.000 0.000 0.233 53 D C -0.040 176.260 176.300 -0.000 0.000 1.172 53 D CA 0.107 54.108 54.000 0.000 0.000 0.636 53 D CB -1.389 39.411 40.800 0.000 0.000 1.028 53 D HN -0.222 8.148 8.370 0.000 0.000 0.419 54 G N -3.546 105.254 108.800 -0.000 0.000 2.172 54 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 54 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 54 G C -1.651 173.249 174.900 -0.000 0.000 0.743 54 G CA -0.582 44.518 45.100 -0.000 0.000 1.146 54 G HN 0.082 8.368 8.290 0.000 0.003 0.327 55 P HA -0.065 4.355 4.420 -0.001 0.000 0.266 55 P C -0.945 176.355 177.300 -0.000 0.000 1.419 55 P CA -0.190 62.909 63.100 -0.000 0.000 1.112 55 P CB -0.075 31.624 31.700 -0.001 0.000 1.438 56 Q N 2.960 122.760 119.800 -0.000 0.000 2.297 56 Q HA 0.085 4.424 4.340 -0.000 0.000 0.269 56 Q C -0.450 175.549 176.000 -0.001 0.000 1.051 56 Q CA -1.029 54.773 55.803 -0.000 0.000 0.869 56 Q CB 2.188 30.926 28.738 -0.000 0.000 1.346 56 Q HN -0.383 7.887 8.270 -0.000 0.000 0.457 57 N N 0.068 118.767 118.700 -0.001 0.000 2.702 57 N HA -0.301 4.439 4.740 -0.001 0.000 0.255 57 N C -1.607 173.903 175.510 -0.001 0.000 0.983 57 N CA 1.162 54.212 53.050 -0.001 0.000 0.768 57 N CB -1.001 37.486 38.487 -0.001 0.000 0.918 57 N HN 0.488 8.868 8.380 -0.000 0.000 0.540 58 T N -1.839 112.715 114.554 -0.001 0.000 2.840 58 T HA 0.062 4.411 4.350 -0.001 0.000 0.317 58 T C -0.178 174.521 174.700 -0.001 0.000 1.401 58 T CA -1.164 60.935 62.100 -0.001 0.000 1.028 58 T CB 1.675 70.542 68.868 -0.001 0.000 1.317 58 T HN -0.677 7.560 8.240 -0.001 0.003 0.495 59 G N 1.153 109.952 108.800 -0.001 0.000 2.414 59 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.236 59 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.236 59 G C -0.596 174.304 174.900 -0.001 0.000 1.293 59 G CA -0.476 44.623 45.100 -0.001 0.000 0.869 59 G HN -0.091 8.199 8.290 -0.001 0.000 0.556 60 A N 2.956 125.776 122.820 -0.001 0.000 2.500 60 A HA -0.177 4.142 4.320 -0.001 0.000 0.285 60 A C -0.854 176.729 177.584 -0.001 0.000 1.183 60 A CA 0.644 52.680 52.037 -0.001 0.000 0.851 60 A CB -0.445 18.555 19.000 -0.001 0.000 1.091 60 A HN 0.211 8.360 8.150 -0.001 0.000 0.521 61 D N 2.984 123.383 120.400 -0.001 0.000 2.639 61 D HA 0.041 4.680 4.640 -0.002 0.000 0.271 61 D C -1.714 174.585 176.300 -0.001 0.000 1.254 61 D CA -0.209 53.790 54.000 -0.002 0.000 0.810 61 D CB 3.102 43.901 40.800 -0.002 0.000 1.351 61 D HN -0.418 7.952 8.370 -0.001 0.000 0.427 62 K N -0.106 120.294 120.400 -0.001 0.000 2.616 62 K HA 0.531 4.850 4.320 -0.001 0.000 0.241 62 K C -2.340 174.259 176.600 -0.002 0.000 0.961 62 K CA -3.112 53.174 56.287 -0.001 0.000 0.942 62 K CB 0.652 33.151 32.500 -0.001 0.000 1.153 62 K HN 0.269 8.421 8.250 -0.002 0.097 0.452 63 P HA 0.255 4.906 4.420 -0.002 -0.232 0.269 63 P C -1.303 175.996 177.300 -0.001 0.000 1.252 63 P CA -0.436 62.663 63.100 -0.002 0.000 0.780 63 P CB -0.321 31.378 31.700 -0.001 0.000 0.829 64 L N 5.874 127.096 121.223 -0.002 0.000 2.292 64 L HA 0.246 4.586 4.340 -0.001 0.000 0.284 64 L C -1.988 174.882 176.870 -0.001 0.000 1.065 64 L CA -1.070 53.769 54.840 -0.001 0.000 0.806 64 L CB 2.299 44.357 42.059 -0.002 0.000 1.175 64 L HN 1.000 9.131 8.230 -0.002 0.097 0.431 65 R N 7.291 127.791 120.500 -0.000 0.000 2.229 65 R HA 0.334 4.804 4.340 -0.000 -0.130 0.332 65 R C -1.412 174.889 176.300 0.001 0.000 0.989 65 R CA -1.175 54.925 56.100 0.000 0.000 0.842 65 R CB 1.491 31.791 30.300 0.001 0.000 1.119 65 R HN 0.939 9.106 8.270 0.000 0.103 0.456 66 I N 9.015 129.586 120.570 0.001 0.000 2.330 66 I HA 0.638 4.986 4.170 0.003 -0.176 0.286 66 I C -0.647 175.473 176.117 0.004 0.000 1.025 66 I CA -1.010 60.291 61.300 0.002 0.000 1.197 66 I CB 0.537 38.537 38.000 0.000 0.000 1.358 66 I HN 0.938 9.041 8.210 -0.000 0.107 0.467 67 T N 3.479 118.037 114.554 0.006 0.000 2.943 67 T HA 0.867 5.401 4.350 0.009 -0.179 0.284 67 T C 0.110 174.817 174.700 0.012 0.000 1.015 67 T CA -2.580 59.525 62.100 0.009 0.000 1.042 67 T CB 2.392 71.265 68.868 0.008 0.000 1.055 67 T HN 0.416 8.659 8.240 0.006 0.000 0.500 68 G N 0.486 109.295 108.800 0.016 0.000 1.969 68 G HA2 -0.163 3.808 3.960 0.018 0.000 0.055 68 G HA3 -0.163 3.810 3.960 0.023 0.000 0.055 68 G C -2.835 172.081 174.900 0.027 0.000 0.734 68 G CA 0.743 45.856 45.100 0.021 0.000 1.109 68 G HN 0.406 8.704 8.290 0.015 0.000 0.348 69 D N 1.197 121.620 120.400 0.038 0.000 2.419 69 D HA 0.591 5.257 4.640 0.043 0.000 0.234 69 D C -1.230 175.106 176.300 0.060 0.000 1.014 69 D CA -2.461 51.570 54.000 0.053 0.000 0.919 69 D CB 2.521 43.364 40.800 0.070 0.000 1.366 69 D HN -0.338 8.055 8.370 0.039 0.000 0.490 70 P HA -0.110 4.331 4.420 0.035 0.000 0.219 70 P C 0.322 177.671 177.300 0.081 0.000 1.150 70 P CA 2.245 65.382 63.100 0.062 0.000 0.814 70 P CB 0.435 32.173 31.700 0.064 0.000 0.787 71 Y N -2.103 118.198 120.300 0.001 0.000 2.503 71 Y HA -0.024 4.694 4.550 0.001 -0.167 0.278 71 Y C 0.597 176.498 175.900 0.001 0.000 1.111 71 Y CA 1.313 59.414 58.100 0.001 0.000 1.270 71 Y CB 0.381 38.842 38.460 0.002 0.000 1.063 71 Y HN -0.277 8.113 8.280 0.221 0.023 0.548 72 K N -1.754 118.754 120.400 0.179 0.000 2.108 72 K HA -0.098 4.305 4.320 0.138 0.000 0.204 72 K C 1.497 178.115 176.600 0.030 0.000 1.036 72 K CA 2.323 58.678 56.287 0.113 0.000 0.965 72 K CB 0.330 32.894 32.500 0.107 0.000 0.804 72 K HN -0.352 7.899 8.250 0.170 0.101 0.454 73 V N -0.940 118.990 119.914 0.026 0.000 2.428 73 V HA -0.552 3.573 4.120 0.008 0.000 0.255 73 V C 1.565 177.648 176.094 -0.018 0.000 1.080 73 V CA 4.661 66.964 62.300 0.006 0.000 1.083 73 V CB -0.147 31.681 31.823 0.008 0.000 0.665 73 V HN 0.264 8.362 8.190 0.044 0.119 0.461 74 Q N -2.854 116.920 119.800 -0.044 0.000 2.119 74 Q HA -0.321 3.987 4.340 -0.055 0.000 0.201 74 Q C 2.395 178.348 176.000 -0.078 0.000 0.972 74 Q CA 2.732 58.490 55.803 -0.075 0.000 0.847 74 Q CB -0.873 27.788 28.738 -0.130 0.000 0.903 74 Q HN 0.210 8.427 8.270 -0.041 0.029 0.433 75 Q N 0.357 120.110 119.800 -0.079 0.000 1.990 75 Q HA -0.315 3.980 4.340 -0.075 0.000 0.200 75 Q C 2.455 178.438 176.000 -0.028 0.000 0.980 75 Q CA 2.696 58.465 55.803 -0.058 0.000 0.832 75 Q CB -0.293 28.426 28.738 -0.032 0.000 0.897 75 Q HN 0.190 8.296 8.270 -0.078 0.118 0.427 76 A N -0.170 122.642 122.820 -0.013 0.000 1.873 76 A HA -0.456 3.862 4.320 -0.003 0.000 0.218 76 A C 1.310 178.887 177.584 -0.011 0.000 1.193 76 A CA 3.390 55.423 52.037 -0.006 0.000 0.629 76 A CB -0.825 18.175 19.000 0.001 0.000 0.826 76 A HN -0.314 7.831 8.150 -0.009 0.000 0.447 77 K N -2.258 118.133 120.400 -0.015 0.000 2.127 77 K HA -0.495 3.818 4.320 -0.011 0.000 0.212 77 K C 1.903 178.493 176.600 -0.016 0.000 1.050 77 K CA 3.538 59.815 56.287 -0.016 0.000 0.929 77 K CB -0.381 32.106 32.500 -0.021 0.000 0.715 77 K HN -0.488 7.752 8.250 -0.017 0.000 0.457 78 E N -2.245 117.942 120.200 -0.021 0.000 2.072 78 E HA -0.232 4.107 4.350 -0.018 0.000 0.190 78 E C 2.403 178.995 176.600 -0.013 0.000 0.982 78 E CA 2.648 59.036 56.400 -0.019 0.000 0.803 78 E CB -0.447 29.238 29.700 -0.025 0.000 0.755 78 E HN -0.414 7.816 8.360 -0.026 0.114 0.453 79 M N -0.949 118.645 119.600 -0.011 0.000 2.149 79 M HA -0.339 4.138 4.480 -0.006 0.000 0.261 79 M C 2.318 178.615 176.300 -0.005 0.000 1.064 79 M CA 3.747 59.044 55.300 -0.006 0.000 1.102 79 M CB 0.106 32.704 32.600 -0.003 0.000 1.369 79 M HN -0.073 8.112 8.290 -0.012 0.098 0.408 80 V N -1.546 118.365 119.914 -0.005 0.000 2.302 80 V HA -0.430 3.688 4.120 -0.003 0.000 0.243 80 V C 2.338 178.428 176.094 -0.005 0.000 1.036 80 V CA 3.998 66.296 62.300 -0.004 0.000 1.020 80 V CB 0.106 31.927 31.823 -0.004 0.000 0.657 80 V HN -0.155 8.016 8.190 -0.007 0.016 0.453 81 L N -0.322 120.896 121.223 -0.007 0.000 2.081 81 L HA -0.501 3.835 4.340 -0.006 0.000 0.212 81 L C 2.015 178.881 176.870 -0.006 0.000 1.080 81 L CA 3.365 58.201 54.840 -0.007 0.000 0.754 81 L CB -0.574 41.480 42.059 -0.009 0.000 0.893 81 L HN -0.068 8.157 8.230 -0.008 0.000 0.433 82 E N -2.133 118.063 120.200 -0.007 0.000 2.347 82 E HA -0.273 4.074 4.350 -0.006 0.000 0.196 82 E C 1.264 177.861 176.600 -0.004 0.000 1.008 82 E CA 2.313 58.710 56.400 -0.006 0.000 0.852 82 E CB 0.152 29.849 29.700 -0.006 0.000 0.783 82 E HN -0.344 7.999 8.360 -0.007 0.013 0.505 83 L N -1.450 119.771 121.223 -0.004 0.000 2.072 83 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 83 L C 1.471 178.340 176.870 -0.002 0.000 1.079 83 L CA 1.769 56.607 54.840 -0.002 0.000 0.752 83 L CB 0.320 42.378 42.059 -0.002 0.000 0.906 83 L HN -0.149 7.883 8.230 -0.004 0.196 0.436 84 I N -8.490 112.079 120.570 -0.003 0.000 3.030 84 I HA -0.109 4.060 4.170 -0.002 0.000 0.270 84 I C 0.337 176.452 176.117 -0.003 0.000 1.211 84 I CA 0.198 61.496 61.300 -0.003 0.000 1.479 84 I CB 0.004 38.002 38.000 -0.003 0.000 1.105 84 I HN -0.821 7.387 8.210 -0.003 0.000 0.447 85 R N 0.017 120.515 120.500 -0.003 0.000 2.827 85 R HA -0.194 4.144 4.340 -0.004 0.000 0.269 85 R C -0.694 175.604 176.300 -0.003 0.000 1.048 85 R CA 1.220 57.318 56.100 -0.004 0.000 1.173 85 R CB 0.602 30.900 30.300 -0.004 0.000 1.070 85 R HN -0.519 7.629 8.270 -0.004 0.120 0.498 86 D N -0.275 120.124 120.400 -0.003 0.000 2.661 86 D HA 0.127 4.766 4.640 -0.002 0.000 0.228 86 D C -1.016 175.282 176.300 -0.002 0.000 1.183 86 D CA -0.863 53.136 54.000 -0.002 0.000 0.844 86 D CB 1.653 42.452 40.800 -0.002 0.000 1.555 86 D HN -0.077 8.291 8.370 -0.003 0.000 0.453 87 Q N 0.563 120.362 119.800 -0.002 0.000 2.496 87 Q HA 0.246 4.584 4.340 -0.002 0.000 0.286 87 Q C 0.331 176.330 176.000 -0.002 0.000 1.103 87 Q CA -1.254 54.548 55.803 -0.002 0.000 0.813 87 Q CB 2.014 30.750 28.738 -0.002 0.000 1.444 87 Q HN 0.081 8.350 8.270 -0.002 0.000 0.443 88 G N 0.226 109.025 108.800 -0.002 0.000 2.505 88 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.214 88 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.214 88 G C 0.301 175.200 174.900 -0.001 0.000 1.237 88 G CA 0.321 45.420 45.100 -0.001 0.000 0.802 88 G HN 0.150 8.439 8.290 -0.002 0.000 0.549 89 S N 1.920 117.620 115.700 -0.001 0.000 2.455 89 S HA 0.086 4.555 4.470 -0.001 0.000 0.278 89 S C -0.349 174.250 174.600 -0.001 0.000 1.216 89 S CA -0.230 57.969 58.200 -0.001 0.000 1.055 89 S CB 0.371 63.570 63.200 -0.001 0.000 0.939 89 S HN -0.471 7.838 8.310 -0.001 0.000 0.494 90 G N 4.786 113.586 108.800 -0.001 0.000 2.389 90 G HA2 0.417 4.377 3.960 -0.001 0.000 0.328 90 G HA3 0.417 4.377 3.960 -0.001 0.000 0.328 90 G C -1.481 173.419 174.900 -0.001 0.000 1.133 90 G CA -2.197 42.902 45.100 -0.001 0.000 0.891 90 G HN 0.090 8.380 8.290 -0.001 0.000 0.485 91 P HA 0.011 4.431 4.420 -0.000 0.000 0.215 91 P C -0.306 176.994 177.300 -0.000 0.000 1.157 91 P CA 0.061 63.161 63.100 -0.000 0.000 0.859 91 P CB 0.472 32.172 31.700 -0.000 0.000 0.786 92 S N -1.141 114.559 115.700 -0.000 0.000 2.579 92 S HA 0.013 4.484 4.470 0.000 0.000 0.275 92 S C 0.551 175.151 174.600 -0.000 0.000 1.345 92 S CA -0.021 58.179 58.200 -0.000 0.000 1.031 92 S CB 0.907 64.106 63.200 -0.000 0.000 0.892 92 S HN -0.436 7.874 8.310 -0.000 0.000 0.529 93 S N 1.754 117.454 115.700 -0.000 0.000 2.345 93 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 93 S C 1.267 175.867 174.600 -0.000 0.000 1.031 93 S CA 1.077 59.277 58.200 -0.000 0.000 0.984 93 S CB -0.143 63.057 63.200 -0.000 0.000 0.874 93 S HN 0.325 8.635 8.310 0.000 0.000 0.451 94 G N 0.000 108.800 108.800 -0.000 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 94 G HN 0.000 8.290 8.290 -0.000 0.000 0.925