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 2gqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPGG PEEQWQRAIH ERGEAVCPTC NVVTRKTLVG LKKHMEVCQK DATA SEQUENCE LQDALKCQHC RKQFKSKAGL NYHTMAEHSA KPSDAEASEG GESGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.496 117.195 115.700 -0.002 0.000 2.672 2 S HA 0.446 4.915 4.470 -0.003 0.000 0.291 2 S C -1.212 173.387 174.600 -0.003 0.000 1.145 2 S CA 0.450 58.649 58.200 -0.003 0.000 1.013 2 S CB 1.683 64.882 63.200 -0.003 0.000 1.017 2 S HN 0.204 8.512 8.310 -0.002 0.000 0.487 3 S N 1.719 117.417 115.700 -0.003 0.000 2.656 3 S HA 0.395 4.863 4.470 -0.003 0.000 0.273 3 S C -1.447 173.150 174.600 -0.004 0.000 1.168 3 S CA 0.138 58.336 58.200 -0.003 0.000 0.817 3 S CB 1.005 64.203 63.200 -0.003 0.000 1.146 3 S HN 0.141 8.449 8.310 -0.003 0.000 0.475 4 G N 1.502 110.299 108.800 -0.004 0.000 2.078 4 G HA2 0.222 4.179 3.960 -0.005 0.000 0.297 4 G HA3 0.222 4.179 3.960 -0.005 0.000 0.297 4 G C -1.741 173.156 174.900 -0.005 0.000 1.370 4 G CA -0.430 44.667 45.100 -0.005 0.000 1.222 4 G HN 0.220 8.507 8.290 -0.004 0.000 0.586 5 S N 1.300 116.997 115.700 -0.006 0.000 2.592 5 S HA 0.414 4.880 4.470 -0.005 0.000 0.271 5 S C 0.007 174.602 174.600 -0.007 0.000 1.326 5 S CA 0.422 58.618 58.200 -0.006 0.000 1.024 5 S CB 1.323 64.520 63.200 -0.006 0.000 0.921 5 S HN 0.537 8.844 8.310 -0.005 0.000 0.527 6 S N 0.588 116.283 115.700 -0.007 0.000 2.726 6 S HA 0.624 5.088 4.470 -0.010 0.000 0.308 6 S C -1.456 173.139 174.600 -0.009 0.000 1.115 6 S CA -0.910 57.284 58.200 -0.009 0.000 0.965 6 S CB 2.810 66.005 63.200 -0.009 0.000 1.145 6 S HN 0.322 8.628 8.310 -0.007 0.000 0.532 7 G N 0.212 109.005 108.800 -0.011 0.000 3.967 7 G HA2 0.014 3.967 3.960 -0.011 0.000 0.275 7 G HA3 0.014 3.966 3.960 -0.012 0.000 0.275 7 G C -2.801 172.090 174.900 -0.016 0.000 3.717 7 G CA -0.178 44.915 45.100 -0.012 0.000 0.565 7 G HN 0.054 8.337 8.290 -0.013 0.000 0.255 8 P HA 0.201 4.606 4.420 -0.024 0.000 0.268 8 P C 0.354 177.641 177.300 -0.021 0.000 1.282 8 P CA -0.765 62.322 63.100 -0.020 0.000 0.880 8 P CB 0.322 32.011 31.700 -0.018 0.000 0.971 9 G N 3.762 112.546 108.800 -0.026 0.000 2.631 9 G HA2 -0.281 3.666 3.960 -0.021 0.000 0.219 9 G HA3 -0.281 3.660 3.960 -0.032 0.000 0.219 9 G C -0.705 174.181 174.900 -0.023 0.000 1.214 9 G CA 0.697 45.782 45.100 -0.026 0.000 0.785 9 G HN 0.463 8.736 8.290 -0.029 0.000 0.596 10 G N -2.501 106.279 108.800 -0.034 0.000 2.359 10 G HA2 -0.115 3.832 3.960 -0.022 0.000 0.314 10 G HA3 -0.115 3.838 3.960 -0.010 0.000 0.314 10 G C -2.590 172.275 174.900 -0.058 0.000 1.364 10 G CA -0.594 44.489 45.100 -0.028 0.000 0.978 10 G HN -0.685 7.578 8.290 -0.046 0.000 0.615 11 P HA 0.003 4.299 4.420 -0.206 0.000 0.239 11 P C -1.333 175.888 177.300 -0.131 0.000 1.184 11 P CA 0.499 63.533 63.100 -0.112 0.000 0.760 11 P CB 0.496 32.200 31.700 0.006 0.000 0.884 12 E N -2.829 117.361 120.200 -0.016 0.000 3.105 12 E HA 0.108 4.566 4.350 0.179 0.000 0.219 12 E C -0.593 176.011 176.600 0.006 0.000 1.064 12 E CA -0.623 55.825 56.400 0.080 0.000 1.342 12 E CB -0.939 28.848 29.700 0.144 0.000 1.295 12 E HN 0.176 8.414 8.360 -0.013 0.115 0.438 13 E N 0.734 120.870 120.200 -0.106 0.000 2.110 13 E HA -0.186 4.143 4.350 -0.036 0.000 0.193 13 E C 0.801 177.360 176.600 -0.068 0.000 0.950 13 E CA 2.678 59.029 56.400 -0.082 0.000 0.840 13 E CB 0.223 29.857 29.700 -0.109 0.000 0.809 13 E HN -0.046 8.119 8.360 -0.217 0.064 0.465 14 Q N -0.481 119.213 119.800 -0.177 0.000 2.245 14 Q HA -0.163 4.155 4.340 -0.037 0.000 0.201 14 Q C 2.331 178.360 176.000 0.048 0.000 0.955 14 Q CA 2.753 58.487 55.803 -0.114 0.000 0.870 14 Q CB -0.137 28.468 28.738 -0.222 0.000 0.945 14 Q HN 0.363 8.441 8.270 -0.319 0.000 0.461 15 W N -4.552 116.762 121.300 0.022 0.000 2.678 15 W HA -0.024 4.646 4.660 0.018 0.000 0.256 15 W C 0.473 177.010 176.519 0.029 0.000 1.280 15 W CA 1.106 58.463 57.345 0.021 0.000 1.345 15 W CB -0.784 28.685 29.460 0.015 0.000 1.118 15 W HN 0.312 8.402 8.180 -0.149 0.000 0.629 16 Q N -2.226 117.709 119.800 0.224 0.000 2.304 16 Q HA -0.074 4.365 4.340 0.166 0.000 0.204 16 Q C 1.780 177.891 176.000 0.184 0.000 0.936 16 Q CA 1.750 57.651 55.803 0.163 0.000 0.878 16 Q CB 0.396 29.196 28.738 0.103 0.000 0.983 16 Q HN -0.288 7.925 8.270 0.166 0.156 0.516 17 R N -0.646 119.956 120.500 0.170 0.000 2.170 17 R HA -0.242 4.331 4.340 0.388 0.000 0.242 17 R C 1.175 177.622 176.300 0.245 0.000 1.145 17 R CA 2.862 59.119 56.100 0.262 0.000 0.984 17 R CB -0.599 29.790 30.300 0.147 0.000 0.869 17 R HN -0.252 8.088 8.270 0.117 0.000 0.455 18 A N -3.633 119.278 122.820 0.151 0.000 2.081 18 A HA 0.027 4.361 4.320 0.022 0.000 0.214 18 A C 0.846 178.468 177.584 0.063 0.000 1.158 18 A CA 1.321 53.405 52.037 0.078 0.000 0.724 18 A CB 0.289 19.345 19.000 0.093 0.000 0.826 18 A HN -0.506 7.706 8.150 0.163 0.036 0.463 19 I N -0.843 119.799 120.570 0.119 0.000 2.315 19 I HA -0.502 3.824 4.170 0.062 -0.118 0.248 19 I C 0.898 177.078 176.117 0.106 0.000 1.117 19 I CA 3.495 64.854 61.300 0.099 0.000 1.404 19 I CB 0.244 38.309 38.000 0.110 0.000 1.071 19 I HN -0.183 7.953 8.210 0.160 0.170 0.419 20 H N -3.612 115.474 119.070 0.026 0.000 2.553 20 H HA -0.005 4.561 4.556 0.016 0.000 0.265 20 H C 1.069 176.406 175.328 0.016 0.000 0.964 20 H CA 1.552 57.611 56.048 0.019 0.000 1.156 20 H CB 0.085 29.858 29.762 0.017 0.000 1.411 20 H HN -0.565 7.889 8.280 0.313 0.014 0.558 21 E N -0.311 119.616 120.200 -0.455 0.000 2.094 21 E HA -0.043 3.980 4.350 -0.546 0.000 0.193 21 E C 1.063 177.561 176.600 -0.171 0.000 0.950 21 E CA 1.852 58.001 56.400 -0.418 0.000 0.842 21 E CB 0.684 30.197 29.700 -0.311 0.000 0.816 21 E HN 0.098 8.152 8.360 -0.208 0.181 0.465 22 R N -3.948 116.496 120.500 -0.093 0.000 2.167 22 R HA 0.223 4.532 4.340 -0.052 0.000 0.201 22 R C 1.479 177.762 176.300 -0.029 0.000 1.024 22 R CA 0.467 56.538 56.100 -0.048 0.000 1.053 22 R CB 1.771 32.055 30.300 -0.027 0.000 0.987 22 R HN 0.055 8.164 8.270 -0.079 0.114 0.493 23 G N -0.621 108.170 108.800 -0.015 0.000 3.714 23 G HA2 -0.232 3.785 3.960 0.005 0.000 0.146 23 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.146 23 G C -2.266 172.642 174.900 0.013 0.000 2.286 23 G CA 0.423 45.523 45.100 0.000 0.000 1.218 23 G HN 0.138 8.420 8.290 -0.013 0.000 0.362 24 E N 0.566 120.769 120.200 0.005 0.000 2.392 24 E HA 0.091 4.451 4.350 0.017 0.000 0.269 24 E C -2.407 174.195 176.600 0.003 0.000 0.924 24 E CA -1.959 54.443 56.400 0.003 0.000 0.784 24 E CB 3.130 32.819 29.700 -0.017 0.000 1.292 24 E HN -0.596 7.763 8.360 -0.002 0.000 0.447 25 A N 2.031 124.847 122.820 -0.007 0.000 2.786 25 A HA 0.323 4.648 4.320 0.009 0.000 0.346 25 A C -0.979 176.533 177.584 -0.120 0.000 1.265 25 A CA -1.187 50.840 52.037 -0.016 0.000 0.858 25 A CB -0.097 18.943 19.000 0.066 0.000 1.118 25 A HN 0.176 8.317 8.150 -0.014 0.000 0.482 26 V N -1.469 118.382 119.914 -0.104 0.000 3.319 26 V HA 0.011 4.018 4.120 -0.188 0.000 0.303 26 V C 0.063 176.049 176.094 -0.180 0.000 1.094 26 V CA -1.253 60.956 62.300 -0.151 0.000 1.106 26 V CB 0.780 32.538 31.823 -0.109 0.000 1.099 26 V HN -0.623 7.528 8.190 -0.063 0.000 0.476 27 C N 3.984 123.152 119.300 -0.221 0.000 2.519 27 C HA 0.032 4.352 4.460 -0.232 0.000 0.402 27 C C 0.379 175.322 174.990 -0.079 0.000 1.475 27 C CA -0.787 58.120 59.018 -0.185 0.000 1.504 27 C CB -1.020 26.601 27.740 -0.198 0.000 2.454 27 C HN 0.248 8.326 8.230 -0.254 0.000 0.615 28 P HA -0.020 4.409 4.420 0.016 0.000 0.239 28 P C -1.062 176.255 177.300 0.029 0.000 1.184 28 P CA 1.198 64.312 63.100 0.024 0.000 0.760 28 P CB -0.297 31.454 31.700 0.085 0.000 0.884 29 T N 0.121 114.690 114.554 0.026 0.000 3.082 29 T HA -0.053 4.319 4.350 0.036 0.000 0.235 29 T C 0.955 175.672 174.700 0.029 0.000 0.991 29 T CA 2.687 64.809 62.100 0.038 0.000 1.220 29 T CB 0.786 69.690 68.868 0.060 0.000 0.909 29 T HN -0.148 7.985 8.240 0.011 0.114 0.424 30 C N -2.696 116.624 119.300 0.034 0.000 2.700 30 C HA 0.389 4.862 4.460 0.022 0.000 0.297 30 C C -0.319 174.664 174.990 -0.011 0.000 1.293 30 C CA -1.804 57.228 59.018 0.025 0.000 1.756 30 C CB 1.128 28.904 27.740 0.061 0.000 2.210 30 C HN 0.198 8.456 8.230 0.046 0.000 0.553 31 N N 0.540 119.214 118.700 -0.042 0.000 2.816 31 N HA -0.305 4.517 4.740 -0.085 -0.133 0.247 31 N C -2.088 173.369 175.510 -0.089 0.000 1.100 31 N CA 0.933 53.943 53.050 -0.066 0.000 0.687 31 N CB -0.854 37.610 38.487 -0.038 0.000 1.003 31 N HN 0.004 8.285 8.380 -0.044 0.072 0.554 32 V N -3.824 116.004 119.914 -0.143 0.000 2.577 32 V HA 0.363 4.412 4.120 -0.118 0.000 0.294 32 V C -2.151 173.764 176.094 -0.299 0.000 1.052 32 V CA -1.571 60.637 62.300 -0.153 0.000 0.891 32 V CB 0.580 32.358 31.823 -0.073 0.000 1.017 32 V HN -0.585 7.496 8.190 -0.181 0.000 0.436 33 V N -0.898 118.870 119.914 -0.243 0.000 3.221 33 V HA 0.316 4.272 4.120 -0.274 0.000 0.299 33 V C -0.427 175.575 176.094 -0.153 0.000 1.594 33 V CA -2.601 59.534 62.300 -0.274 0.000 1.036 33 V CB 0.609 32.193 31.823 -0.397 0.000 1.107 33 V HN -0.433 7.656 8.190 -0.169 0.000 0.476 34 T N 0.956 115.435 114.554 -0.125 0.000 2.623 34 T HA -0.198 4.116 4.350 -0.060 0.000 0.359 34 T C 0.314 174.970 174.700 -0.074 0.000 1.077 34 T CA 1.506 63.559 62.100 -0.078 0.000 1.075 34 T CB 0.529 69.360 68.868 -0.062 0.000 0.999 34 T HN 0.106 8.262 8.240 -0.140 0.000 0.548 35 R N 0.102 120.572 120.500 -0.049 0.000 2.093 35 R HA -0.122 4.191 4.340 -0.045 0.000 0.224 35 R C 1.214 177.491 176.300 -0.037 0.000 1.101 35 R CA 2.186 58.262 56.100 -0.040 0.000 0.979 35 R CB 0.158 30.443 30.300 -0.026 0.000 0.877 35 R HN 0.231 8.476 8.270 -0.040 0.000 0.441 36 K N -2.785 117.594 120.400 -0.034 0.000 2.426 36 K HA -0.059 4.252 4.320 -0.014 0.000 0.193 36 K C -0.713 175.864 176.600 -0.039 0.000 1.028 36 K CA 0.263 56.536 56.287 -0.024 0.000 1.047 36 K CB -0.023 32.470 32.500 -0.012 0.000 0.821 36 K HN -0.333 7.897 8.250 -0.034 0.000 0.513 37 T N -4.246 110.264 114.554 -0.073 0.000 3.622 37 T HA -0.244 4.013 4.350 -0.155 0.000 0.380 37 T C -0.421 174.211 174.700 -0.113 0.000 0.764 37 T CA 1.006 63.031 62.100 -0.125 0.000 1.908 37 T CB -0.167 68.616 68.868 -0.141 0.000 1.771 37 T HN -0.351 7.665 8.240 -0.074 0.180 0.706 38 L N -1.816 119.367 121.223 -0.066 0.000 2.666 38 L HA 0.265 4.601 4.340 -0.007 0.000 0.184 38 L C 0.868 177.728 176.870 -0.017 0.000 1.092 38 L CA 2.159 56.988 54.840 -0.018 0.000 0.857 38 L CB 0.138 42.209 42.059 0.020 0.000 1.281 38 L HN -0.525 7.664 8.230 -0.058 0.006 0.489 39 V N -2.780 117.124 119.914 -0.017 0.000 2.500 39 V HA -0.016 4.111 4.120 0.011 0.000 0.243 39 V C 0.840 176.922 176.094 -0.020 0.000 1.039 39 V CA 3.046 65.342 62.300 -0.005 0.000 1.053 39 V CB -1.458 30.366 31.823 0.001 0.000 0.695 39 V HN -0.169 8.009 8.190 -0.020 0.000 0.463 40 G N -2.942 105.833 108.800 -0.041 0.000 3.262 40 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.228 40 G HA3 -0.030 3.904 3.960 -0.043 0.000 0.228 40 G C 0.123 174.976 174.900 -0.078 0.000 1.197 40 G CA 0.601 45.678 45.100 -0.038 0.000 0.819 40 G HN 0.079 8.340 8.290 -0.048 0.000 0.531 41 L N -1.165 119.977 121.223 -0.135 0.000 2.269 41 L HA 0.096 4.268 4.340 -0.280 0.000 0.200 41 L C 0.824 177.569 176.870 -0.208 0.000 1.069 41 L CA 2.120 56.798 54.840 -0.270 0.000 0.804 41 L CB 0.528 42.302 42.059 -0.476 0.000 0.987 41 L HN -0.530 7.525 8.230 -0.109 0.109 0.468 42 K N -1.984 118.344 120.400 -0.119 0.000 2.186 42 K HA -0.179 4.128 4.320 -0.022 0.000 0.202 42 K C 2.322 178.938 176.600 0.025 0.000 1.052 42 K CA 3.164 59.445 56.287 -0.010 0.000 0.965 42 K CB -0.483 32.068 32.500 0.085 0.000 0.746 42 K HN -0.003 8.191 8.250 -0.094 0.000 0.457 43 K N -2.788 117.627 120.400 0.025 0.000 2.288 43 K HA -0.207 4.126 4.320 0.023 0.000 0.201 43 K C 0.938 177.561 176.600 0.038 0.000 1.048 43 K CA 2.761 59.065 56.287 0.029 0.000 0.956 43 K CB 0.047 32.562 32.500 0.025 0.000 0.746 43 K HN -0.720 7.537 8.250 0.011 0.000 0.461 44 H N -1.066 117.972 119.070 -0.053 0.000 2.287 44 H HA -0.091 4.443 4.556 -0.037 0.000 0.309 44 H C 1.740 177.041 175.328 -0.045 0.000 1.059 44 H CA 2.661 58.678 56.048 -0.052 0.000 1.357 44 H CB 0.763 30.481 29.762 -0.072 0.000 1.409 44 H HN -0.521 7.797 8.280 0.119 0.033 0.515 45 M N -1.827 117.818 119.600 0.075 0.000 2.252 45 M HA -0.470 4.020 4.480 0.015 0.000 0.255 45 M C 1.670 177.915 176.300 -0.091 0.000 1.085 45 M CA 3.675 58.979 55.300 0.007 0.000 1.059 45 M CB -0.653 31.985 32.600 0.063 0.000 1.375 45 M HN -0.551 7.881 8.290 0.236 0.000 0.409 46 E N -0.702 119.452 120.200 -0.076 0.000 2.086 46 E HA -0.361 3.974 4.350 -0.024 0.000 0.205 46 E C 2.683 179.228 176.600 -0.093 0.000 1.027 46 E CA 2.928 59.293 56.400 -0.059 0.000 0.830 46 E CB -0.557 29.117 29.700 -0.042 0.000 0.751 46 E HN -0.177 8.102 8.360 -0.050 0.051 0.456 47 V N -4.893 114.923 119.914 -0.164 0.000 2.725 47 V HA -0.043 4.020 4.120 -0.095 0.000 0.247 47 V C 1.302 177.290 176.094 -0.177 0.000 1.058 47 V CA 1.535 63.744 62.300 -0.152 0.000 1.080 47 V CB -0.748 30.983 31.823 -0.153 0.000 0.713 47 V HN -0.023 8.035 8.190 -0.219 0.000 0.465 48 C N 2.166 121.278 119.300 -0.314 0.000 2.304 48 C HA -0.629 3.705 4.460 -0.210 0.000 0.269 48 C C 1.626 176.572 174.990 -0.073 0.000 1.136 48 C CA 4.721 63.608 59.018 -0.218 0.000 1.796 48 C CB -1.775 25.867 27.740 -0.164 0.000 2.017 48 C HN -0.363 7.522 8.230 -0.486 0.054 0.431 49 Q N -1.360 118.412 119.800 -0.047 0.000 2.112 49 Q HA -0.509 3.832 4.340 0.002 0.000 0.206 49 Q C 2.493 178.483 176.000 -0.017 0.000 0.987 49 Q CA 3.543 59.338 55.803 -0.013 0.000 0.858 49 Q CB -0.580 28.157 28.738 -0.001 0.000 0.905 49 Q HN -0.328 7.907 8.270 -0.058 0.000 0.420 50 K N -0.719 119.662 120.400 -0.032 0.000 2.103 50 K HA -0.246 4.065 4.320 -0.015 0.000 0.207 50 K C 2.391 178.980 176.600 -0.019 0.000 1.048 50 K CA 2.846 59.118 56.287 -0.025 0.000 0.930 50 K CB -0.626 31.854 32.500 -0.034 0.000 0.716 50 K HN -0.730 7.409 8.250 -0.047 0.083 0.444 51 L N -0.355 120.851 121.223 -0.028 0.000 2.034 51 L HA -0.304 4.031 4.340 -0.009 0.000 0.203 51 L C 1.792 178.666 176.870 0.007 0.000 1.074 51 L CA 2.847 57.679 54.840 -0.013 0.000 0.748 51 L CB -0.171 41.876 42.059 -0.021 0.000 0.905 51 L HN 0.367 8.361 8.230 -0.047 0.208 0.439 52 Q N -0.024 119.782 119.800 0.010 0.000 2.047 52 Q HA -0.552 3.809 4.340 0.035 0.000 0.211 52 Q C 2.236 178.253 176.000 0.029 0.000 1.005 52 Q CA 3.549 59.367 55.803 0.025 0.000 0.866 52 Q CB -0.608 28.144 28.738 0.024 0.000 0.938 52 Q HN 0.437 8.706 8.270 -0.002 0.000 0.414 53 D N -1.014 119.397 120.400 0.019 0.000 2.133 53 D HA -0.361 4.292 4.640 0.022 0.000 0.192 53 D C 0.928 177.241 176.300 0.022 0.000 1.001 53 D CA 2.674 56.685 54.000 0.018 0.000 0.844 53 D CB -0.629 40.176 40.800 0.008 0.000 0.944 53 D HN -0.232 8.145 8.370 0.012 0.000 0.447 54 A N -1.958 120.872 122.820 0.017 0.000 1.841 54 A HA -0.252 4.075 4.320 0.011 0.000 0.216 54 A C 1.511 179.114 177.584 0.032 0.000 1.199 54 A CA 2.473 54.520 52.037 0.017 0.000 0.621 54 A CB 0.177 19.183 19.000 0.010 0.000 0.835 54 A HN -0.843 7.235 8.150 0.012 0.079 0.445 55 L N -4.081 117.168 121.223 0.044 0.000 2.051 55 L HA -0.380 3.988 4.340 0.047 0.000 0.214 55 L C 1.130 178.074 176.870 0.122 0.000 1.076 55 L CA 1.681 56.566 54.840 0.074 0.000 0.758 55 L CB -0.060 42.056 42.059 0.095 0.000 0.890 55 L HN -0.435 7.817 8.230 0.037 0.000 0.433 56 K N -1.452 119.012 120.400 0.107 0.000 2.382 56 K HA -0.266 4.351 4.320 0.188 -0.184 0.286 56 K C 0.028 176.695 176.600 0.112 0.000 1.062 56 K CA 0.236 56.598 56.287 0.125 0.000 1.000 56 K CB -0.599 31.944 32.500 0.072 0.000 0.954 56 K HN -0.542 7.742 8.250 0.076 0.012 0.470 57 C N 5.868 125.272 119.300 0.173 0.000 2.883 57 C HA -0.187 4.345 4.460 0.120 0.000 0.347 57 C C 1.055 176.093 174.990 0.079 0.000 1.361 57 C CA 1.904 61.019 59.018 0.162 0.000 2.102 57 C CB 0.700 28.638 27.740 0.329 0.000 2.496 57 C HN -0.188 8.204 8.230 0.269 0.000 0.758 58 Q N -0.164 119.636 119.800 0.000 0.000 2.471 58 Q HA 0.202 4.508 4.340 -0.057 0.000 0.259 58 Q C 0.904 176.800 176.000 -0.173 0.000 0.850 58 Q CA 2.155 57.883 55.803 -0.126 0.000 0.981 58 Q CB 1.023 29.612 28.738 -0.248 0.000 1.180 58 Q HN 0.587 8.872 8.270 0.025 0.000 0.571 59 H N -0.863 118.139 119.070 -0.112 0.000 2.395 59 H HA -0.022 4.421 4.556 -0.187 0.000 0.299 59 H C 0.693 175.948 175.328 -0.123 0.000 1.070 59 H CA 2.456 58.337 56.048 -0.278 0.000 1.356 59 H CB 0.560 29.811 29.762 -0.851 0.000 1.401 59 H HN 0.349 8.490 8.280 -0.233 0.000 0.524 60 C N -4.851 114.565 119.300 0.193 0.000 2.820 60 C HA 0.223 4.804 4.460 0.201 0.000 0.323 60 C C -0.369 174.729 174.990 0.180 0.000 1.279 60 C CA -1.607 57.574 59.018 0.271 0.000 1.790 60 C CB 2.014 30.061 27.740 0.512 0.000 2.328 60 C HN -0.121 8.268 8.230 0.266 0.000 0.579 61 R N -1.359 119.241 120.500 0.166 0.000 3.322 61 R HA -0.357 4.235 4.340 0.094 -0.196 0.266 61 R C -1.546 174.810 176.300 0.094 0.000 1.072 61 R CA 0.515 56.677 56.100 0.103 0.000 0.715 61 R CB -3.035 27.300 30.300 0.058 0.000 1.199 61 R HN 0.239 8.628 8.270 0.198 0.000 0.421 62 K N -0.742 119.742 120.400 0.141 0.000 2.221 62 K HA 0.204 4.497 4.320 -0.045 0.000 0.258 62 K C -1.234 175.353 176.600 -0.021 0.000 0.944 62 K CA -1.372 54.916 56.287 0.003 0.000 0.823 62 K CB 2.002 34.454 32.500 -0.080 0.000 1.113 62 K HN -0.586 7.808 8.250 0.240 0.000 0.431 63 Q N 3.312 123.014 119.800 -0.163 0.000 2.288 63 Q HA -0.002 4.377 4.340 0.065 0.000 0.254 63 Q C -1.127 174.678 176.000 -0.324 0.000 0.932 63 Q CA 0.256 55.999 55.803 -0.100 0.000 0.902 63 Q CB 0.648 29.340 28.738 -0.076 0.000 1.203 63 Q HN 0.370 8.533 8.270 -0.180 0.000 0.415 64 F N 3.977 123.899 119.950 -0.047 0.000 2.507 64 F HA 0.132 4.630 4.527 -0.047 0.000 0.328 64 F C 0.287 176.076 175.800 -0.018 0.000 1.136 64 F CA -0.822 57.151 58.000 -0.044 0.000 0.930 64 F CB 2.546 41.508 39.000 -0.062 0.000 1.166 64 F HN 0.109 8.555 8.300 0.244 0.000 0.436 65 K N 6.605 127.068 120.400 0.106 0.000 3.165 65 K HA -0.008 4.352 4.320 0.068 0.000 0.270 65 K C -0.900 175.754 176.600 0.090 0.000 1.111 65 K CA -0.491 55.840 56.287 0.073 0.000 1.216 65 K CB -0.961 31.556 32.500 0.029 0.000 1.229 65 K HN 0.553 8.832 8.250 0.047 0.000 0.435 66 S N -1.722 114.055 115.700 0.127 0.000 2.582 66 S HA 0.032 4.542 4.470 0.067 0.000 0.296 66 S C -1.070 173.578 174.600 0.081 0.000 1.118 66 S CA -0.152 58.105 58.200 0.094 0.000 0.947 66 S CB 0.991 64.248 63.200 0.095 0.000 1.131 66 S HN -0.620 7.673 8.310 0.177 0.123 0.453 67 K N 6.732 127.160 120.400 0.048 0.000 2.026 67 K HA -0.272 4.060 4.320 0.020 0.000 0.208 67 K C 1.104 177.711 176.600 0.011 0.000 1.048 67 K CA 2.865 59.166 56.287 0.024 0.000 0.929 67 K CB -0.053 32.458 32.500 0.019 0.000 0.713 67 K HN 0.513 8.790 8.250 0.044 0.000 0.439 68 A N -2.544 120.288 122.820 0.020 0.000 1.933 68 A HA -0.141 4.188 4.320 0.015 0.000 0.218 68 A C 2.038 179.642 177.584 0.033 0.000 1.175 68 A CA 2.909 54.957 52.037 0.019 0.000 0.628 68 A CB -0.986 18.020 19.000 0.012 0.000 0.814 68 A HN 0.300 8.465 8.150 0.025 0.000 0.444 69 G N -2.240 106.590 108.800 0.050 0.000 2.422 69 G HA2 -0.247 3.784 3.960 0.119 0.000 0.218 69 G HA3 -0.247 3.800 3.960 0.145 0.000 0.218 69 G C 1.121 176.009 174.900 -0.020 0.000 1.146 69 G CA 1.574 46.729 45.100 0.091 0.000 0.769 69 G HN -0.340 7.892 8.290 0.055 0.090 0.547 70 L N 1.939 123.057 121.223 -0.176 0.000 2.027 70 L HA -0.342 3.328 4.340 -1.117 0.000 0.206 70 L C 1.128 177.882 176.870 -0.194 0.000 1.074 70 L CA 2.889 57.442 54.840 -0.478 0.000 0.745 70 L CB -0.170 41.677 42.059 -0.353 0.000 0.898 70 L HN -0.432 7.648 8.230 -0.073 0.105 0.433 71 N N -1.169 117.496 118.700 -0.058 0.000 2.061 71 N HA -0.446 4.287 4.740 -0.011 0.000 0.193 71 N C 2.196 177.733 175.510 0.045 0.000 1.030 71 N CA 3.709 56.761 53.050 0.003 0.000 0.856 71 N CB -0.387 38.117 38.487 0.029 0.000 1.023 71 N HN -0.621 7.731 8.380 -0.046 0.000 0.424 72 Y N 0.376 120.643 120.300 -0.055 0.000 2.070 72 Y HA -0.446 4.080 4.550 -0.040 0.000 0.280 72 Y C 1.651 177.517 175.900 -0.057 0.000 1.148 72 Y CA 3.131 61.207 58.100 -0.039 0.000 1.125 72 Y CB -0.163 38.291 38.460 -0.011 0.000 0.975 72 Y HN -0.607 7.780 8.280 0.180 0.000 0.492 73 H N -1.008 117.940 119.070 -0.203 0.000 2.265 73 H HA -0.488 3.861 4.556 -0.345 0.000 0.295 73 H C 2.266 177.375 175.328 -0.366 0.000 1.084 73 H CA 4.216 60.074 56.048 -0.317 0.000 1.261 73 H CB 0.164 29.731 29.762 -0.325 0.000 1.360 73 H HN -0.361 7.988 8.280 0.115 0.000 0.487 74 T N 2.169 116.564 114.554 -0.265 0.000 2.564 74 T HA -0.623 3.581 4.350 -0.242 0.000 0.264 74 T C 1.752 176.268 174.700 -0.307 0.000 1.100 74 T CA 4.821 66.788 62.100 -0.222 0.000 1.171 74 T CB -0.110 68.764 68.868 0.009 0.000 0.863 74 T HN 0.250 8.481 8.240 -0.015 0.000 0.430 75 M N 0.463 119.931 119.600 -0.220 0.000 2.086 75 M HA -0.388 4.162 4.480 -0.127 -0.147 0.261 75 M C 0.686 176.808 176.300 -0.296 0.000 1.067 75 M CA 3.256 58.441 55.300 -0.192 0.000 1.116 75 M CB 0.297 32.824 32.600 -0.123 0.000 1.348 75 M HN -0.777 7.413 8.290 -0.167 0.000 0.407 76 A N -1.818 120.732 122.820 -0.448 0.000 1.859 76 A HA -0.259 3.818 4.320 -0.405 0.000 0.218 76 A C 2.430 179.775 177.584 -0.399 0.000 1.209 76 A CA 2.661 54.409 52.037 -0.482 0.000 0.639 76 A CB -0.381 18.224 19.000 -0.660 0.000 0.835 76 A HN 0.028 7.880 8.150 -0.496 0.000 0.450 77 E N -3.535 116.318 120.200 -0.579 0.000 2.042 77 E HA -0.013 4.152 4.350 -0.308 0.000 0.189 77 E C 1.551 177.940 176.600 -0.352 0.000 0.974 77 E CA 1.222 57.306 56.400 -0.525 0.000 0.806 77 E CB 0.871 30.083 29.700 -0.813 0.000 0.769 77 E HN 0.071 7.850 8.360 -0.795 0.105 0.451 78 H N -0.744 118.151 119.070 -0.291 0.000 2.726 78 H HA 0.322 4.734 4.556 -0.240 0.000 0.244 78 H C -0.380 174.841 175.328 -0.178 0.000 1.669 78 H CA -2.362 53.550 56.048 -0.227 0.000 1.293 78 H CB -2.113 27.548 29.762 -0.170 0.000 1.640 78 H HN 0.179 7.803 8.280 -0.966 0.076 0.553 79 S N 4.191 119.845 115.700 -0.076 0.000 2.355 79 S HA -0.165 4.273 4.470 -0.072 -0.011 0.216 79 S C -0.272 174.299 174.600 -0.048 0.000 1.037 79 S CA 1.067 59.225 58.200 -0.071 0.000 0.955 79 S CB 0.544 63.694 63.200 -0.083 0.000 0.877 79 S HN -0.354 7.905 8.310 -0.085 0.000 0.488 80 A N 2.130 124.916 122.820 -0.057 0.000 2.303 80 A HA 0.185 4.483 4.320 -0.036 0.000 0.317 80 A C -1.077 176.463 177.584 -0.074 0.000 1.149 80 A CA -0.434 51.573 52.037 -0.051 0.000 0.822 80 A CB 0.965 19.939 19.000 -0.045 0.000 1.131 80 A HN -0.141 7.970 8.150 -0.065 0.000 0.493 81 K N 1.032 121.402 120.400 -0.050 0.000 2.130 81 K HA 0.251 4.505 4.320 -0.111 0.000 0.268 81 K C -1.167 175.407 176.600 -0.044 0.000 0.983 81 K CA -2.858 53.398 56.287 -0.052 0.000 0.893 81 K CB -0.264 32.238 32.500 0.004 0.000 1.066 81 K HN 0.244 8.476 8.250 -0.030 0.000 0.450 82 P HA 0.042 4.441 4.420 -0.035 0.000 0.239 82 P C -1.312 175.983 177.300 -0.008 0.000 1.184 82 P CA 0.581 63.663 63.100 -0.030 0.000 0.760 82 P CB 0.519 32.202 31.700 -0.029 0.000 0.884 83 S N -0.968 114.732 115.700 0.001 0.000 2.571 83 S HA 0.127 4.598 4.470 0.002 0.000 0.284 83 S C -1.451 173.152 174.600 0.005 0.000 1.128 83 S CA -0.927 57.277 58.200 0.006 0.000 0.970 83 S CB 1.400 64.608 63.200 0.015 0.000 1.039 83 S HN -0.684 7.528 8.310 0.002 0.099 0.485 84 D N 6.227 126.629 120.400 0.002 0.000 2.175 84 D HA 0.140 4.782 4.640 0.002 0.000 0.248 84 D C -0.336 175.966 176.300 0.004 0.000 1.047 84 D CA -0.384 53.617 54.000 0.002 0.000 0.883 84 D CB 1.725 42.525 40.800 -0.001 0.000 1.180 84 D HN 0.118 8.489 8.370 0.001 0.000 0.438 85 A N 2.824 125.647 122.820 0.004 0.000 2.457 85 A HA -0.021 4.302 4.320 0.005 0.000 0.298 85 A C -0.214 177.371 177.584 0.003 0.000 1.288 85 A CA -0.214 51.826 52.037 0.004 0.000 0.956 85 A CB -0.142 18.861 19.000 0.005 0.000 1.135 85 A HN 0.180 8.333 8.150 0.004 0.000 0.535 86 E N 2.963 123.164 120.200 0.002 0.000 2.892 86 E HA -0.335 4.015 4.350 0.001 0.000 0.273 86 E C -0.234 176.367 176.600 0.001 0.000 0.921 86 E CA 0.314 56.715 56.400 0.001 0.000 0.968 86 E CB 0.776 30.477 29.700 0.001 0.000 0.941 86 E HN 0.097 8.458 8.360 0.003 0.000 0.492 87 A N 7.608 130.428 122.820 0.001 0.000 2.880 87 A HA 0.216 4.645 4.320 0.001 -0.108 0.328 87 A C -0.933 176.651 177.584 0.001 0.000 1.440 87 A CA -0.536 51.501 52.037 0.001 0.000 1.068 87 A CB 0.133 19.134 19.000 0.000 0.000 1.163 87 A HN 0.278 8.429 8.150 0.000 0.000 0.510 88 S N 2.656 118.356 115.700 0.001 0.000 2.505 88 S HA 0.125 4.595 4.470 0.000 0.000 0.280 88 S C -1.067 173.533 174.600 0.001 0.000 1.197 88 S CA 0.159 58.359 58.200 0.001 0.000 1.138 88 S CB 0.359 63.559 63.200 0.001 0.000 1.010 88 S HN 0.269 8.579 8.310 0.001 0.000 0.480 89 E N 5.251 125.451 120.200 0.001 0.000 2.235 89 E HA 0.293 4.644 4.350 0.001 0.000 0.252 89 E C -0.645 175.955 176.600 0.000 0.000 0.886 89 E CA -0.041 56.360 56.400 0.001 0.000 0.767 89 E CB 0.890 30.590 29.700 0.001 0.000 1.205 89 E HN 0.353 8.714 8.360 0.000 0.000 0.421 90 G N 1.190 109.990 108.800 0.000 0.000 2.727 90 G HA2 0.166 4.126 3.960 0.000 0.000 0.289 90 G HA3 0.166 4.126 3.960 0.000 0.000 0.289 90 G C -1.042 173.858 174.900 0.000 0.000 1.418 90 G CA -0.656 44.445 45.100 0.000 0.000 0.818 90 G HN 0.131 8.422 8.290 0.000 0.000 0.486 91 G N -0.866 107.934 108.800 0.000 0.000 2.929 91 G HA2 -0.231 3.730 3.960 0.000 0.000 0.335 91 G HA3 -0.231 3.730 3.960 0.000 0.000 0.335 91 G C -1.261 173.639 174.900 0.000 0.000 1.054 91 G CA -0.376 44.725 45.100 0.000 0.000 1.067 91 G HN -0.197 8.093 8.290 0.000 0.000 0.472 92 E N 0.091 120.291 120.200 0.000 0.000 2.367 92 E HA 0.456 4.806 4.350 0.000 0.000 0.273 92 E C -1.226 175.375 176.600 0.000 0.000 0.903 92 E CA -0.755 55.645 56.400 0.000 0.000 0.764 92 E CB 1.752 31.453 29.700 0.000 0.000 1.252 92 E HN -0.128 8.232 8.360 0.000 0.000 0.446 93 S N 0.951 116.651 115.700 0.000 0.000 2.661 93 S HA 0.415 4.885 4.470 0.000 0.000 0.285 93 S C -0.670 173.930 174.600 0.000 0.000 1.138 93 S CA -0.615 57.585 58.200 0.000 0.000 0.855 93 S CB 1.595 64.795 63.200 0.000 0.000 1.136 93 S HN 0.139 8.449 8.310 0.000 0.000 0.484 94 G N 1.266 110.066 108.800 0.000 0.000 3.171 94 G HA2 0.103 4.063 3.960 0.000 0.000 0.305 94 G HA3 0.103 4.063 3.960 0.000 0.000 0.305 94 G C -2.494 172.407 174.900 0.000 0.000 1.584 94 G CA -0.559 44.541 45.100 0.000 0.000 1.070 94 G HN 0.041 8.332 8.290 0.000 0.000 0.535 95 P HA 0.101 4.521 4.420 0.000 0.000 0.271 95 P C -1.173 176.127 177.300 0.000 0.000 1.233 95 P CA -0.258 62.842 63.100 0.000 0.000 0.764 95 P CB 0.757 32.457 31.700 0.000 0.000 0.825 96 S N 3.275 118.975 115.700 0.000 0.000 2.750 96 S HA 0.220 4.690 4.470 0.000 0.000 0.276 96 S C -1.228 173.372 174.600 0.000 0.000 1.165 96 S CA 0.145 58.345 58.200 0.000 0.000 1.047 96 S CB 0.601 63.801 63.200 0.000 0.000 1.056 96 S HN 0.137 8.447 8.310 0.000 0.000 0.481 97 S N 3.804 119.504 115.700 0.000 0.000 2.656 97 S HA 0.290 4.760 4.470 0.000 0.000 0.265 97 S C -0.404 174.196 174.600 0.000 0.000 1.132 97 S CA -0.321 57.879 58.200 0.000 0.000 0.819 97 S CB 0.564 63.764 63.200 0.000 0.000 1.119 97 S HN 0.053 8.363 8.310 0.000 0.000 0.476 98 G N 0.000 108.800 108.800 0.000 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 98 G CA 0.000 45.100 45.100 0.000 0.000 0.502 98 G HN 0.000 8.290 8.290 0.000 0.000 0.925