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 2dbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDMK QLAEDVKLQL YKLLEIPDPD KNWATLAQKL GLGILNNAFR DATA SEQUENCE LSPAPSKTLM DNYEVSGGTV RELVEALRQM GYTEAIEVIQ AASSSGPSSG 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 3.963 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 45.103 45.100 0.005 0.000 0.502 2 S N 1.225 116.927 115.700 0.004 0.000 3.385 2 S HA -0.147 4.324 4.470 0.003 0.000 0.613 2 S C -0.933 173.669 174.600 0.004 0.000 0.653 2 S CA -0.309 57.893 58.200 0.003 0.000 1.401 2 S CB 0.727 63.929 63.200 0.003 0.000 1.031 2 S HN -0.069 8.243 8.310 0.004 0.000 0.883 3 S N 3.637 119.339 115.700 0.003 0.000 2.572 3 S HA 0.050 4.523 4.470 0.005 0.000 0.279 3 S C 0.089 174.690 174.600 0.002 0.000 1.341 3 S CA 0.480 58.682 58.200 0.003 0.000 1.043 3 S CB 0.657 63.859 63.200 0.003 0.000 0.887 3 S HN 0.132 8.444 8.310 0.003 0.000 0.516 4 G N 1.351 110.152 108.800 0.002 0.000 2.711 4 G HA2 0.159 4.117 3.960 -0.003 0.000 0.288 4 G HA3 0.159 4.118 3.960 -0.001 0.000 0.288 4 G C -1.714 173.184 174.900 -0.004 0.000 1.451 4 G CA 0.450 45.549 45.100 -0.001 0.000 1.186 4 G HN 0.109 8.401 8.290 0.003 0.000 0.560 5 S N 3.276 118.971 115.700 -0.008 0.000 2.397 5 S HA 0.126 4.585 4.470 -0.018 0.000 0.190 5 S C -0.054 174.533 174.600 -0.021 0.000 1.100 5 S CA 0.395 58.586 58.200 -0.015 0.000 1.150 5 S CB 0.597 63.791 63.200 -0.010 0.000 1.302 5 S HN 0.083 8.388 8.310 -0.008 0.000 0.417 6 S N 4.430 120.113 115.700 -0.028 0.000 3.056 6 S HA 0.146 4.600 4.470 -0.028 0.000 0.255 6 S C -0.588 173.985 174.600 -0.045 0.000 1.079 6 S CA 0.508 58.690 58.200 -0.030 0.000 0.810 6 S CB 1.284 64.471 63.200 -0.022 0.000 0.810 6 S HN 0.383 8.677 8.310 -0.028 0.000 0.477 7 G N 0.882 109.651 108.800 -0.051 0.000 2.777 7 G HA2 -0.224 3.689 3.960 -0.079 0.000 0.686 7 G HA3 -0.224 3.830 3.960 -0.093 -0.150 0.686 7 G C -1.627 173.242 174.900 -0.052 0.000 1.177 7 G CA -0.470 44.587 45.100 -0.071 0.000 0.775 7 G HN -0.409 7.856 8.290 -0.041 0.000 0.613 8 D N 2.662 123.032 120.400 -0.050 0.000 2.891 8 D HA 0.224 4.845 4.640 -0.031 0.000 0.332 8 D C -0.010 176.270 176.300 -0.034 0.000 1.369 8 D CA -0.488 53.492 54.000 -0.034 0.000 0.827 8 D CB 0.784 41.571 40.800 -0.023 0.000 1.141 8 D HN -0.015 8.319 8.370 -0.060 0.000 0.464 9 M N -1.637 117.936 119.600 -0.045 0.000 2.534 9 M HA -0.068 4.394 4.480 -0.030 0.000 0.263 9 M C 1.030 177.313 176.300 -0.027 0.000 1.152 9 M CA 1.408 56.685 55.300 -0.038 0.000 1.145 9 M CB 0.521 33.089 32.600 -0.053 0.000 1.333 9 M HN -0.490 7.708 8.290 -0.056 0.058 0.477 10 K N -1.787 118.596 120.400 -0.027 0.000 2.211 10 K HA -0.347 3.964 4.320 -0.016 0.000 0.204 10 K C 1.654 178.245 176.600 -0.015 0.000 1.047 10 K CA 2.417 58.693 56.287 -0.019 0.000 0.935 10 K CB -1.217 31.272 32.500 -0.018 0.000 0.728 10 K HN 0.246 8.476 8.250 -0.033 0.000 0.452 11 Q N -4.524 115.266 119.800 -0.017 0.000 2.172 11 Q HA -0.133 4.200 4.340 -0.013 0.000 0.200 11 Q C 0.418 176.408 176.000 -0.016 0.000 0.964 11 Q CA 0.616 56.410 55.803 -0.015 0.000 0.855 11 Q CB -0.297 28.432 28.738 -0.015 0.000 0.918 11 Q HN -0.197 8.033 8.270 -0.020 0.029 0.444 12 L N 2.452 123.663 121.223 -0.019 0.000 2.513 12 L HA -0.120 4.205 4.340 -0.025 0.000 0.272 12 L C -0.548 176.310 176.870 -0.020 0.000 1.187 12 L CA -0.206 54.619 54.840 -0.024 0.000 0.895 12 L CB 0.359 42.400 42.059 -0.030 0.000 1.147 12 L HN -0.728 7.382 8.230 -0.020 0.108 0.483 13 A N 4.034 126.841 122.820 -0.022 0.000 2.351 13 A HA -0.062 4.252 4.320 -0.010 0.000 0.257 13 A C 0.376 177.950 177.584 -0.017 0.000 1.087 13 A CA -0.243 51.785 52.037 -0.016 0.000 0.798 13 A CB 0.919 19.910 19.000 -0.016 0.000 1.033 13 A HN -0.013 8.122 8.150 -0.025 0.000 0.488 14 E N 0.624 120.823 120.200 -0.003 0.000 2.085 14 E HA -0.396 3.966 4.350 0.020 0.000 0.194 14 E C 1.453 178.054 176.600 0.002 0.000 0.994 14 E CA 4.259 60.667 56.400 0.013 0.000 0.801 14 E CB -0.413 29.303 29.700 0.026 0.000 0.743 14 E HN 0.677 9.037 8.360 0.000 0.000 0.453 15 D N -3.948 116.449 120.400 -0.005 0.000 2.221 15 D HA -0.229 4.412 4.640 0.001 0.000 0.204 15 D C 2.198 178.473 176.300 -0.042 0.000 0.982 15 D CA 3.152 57.144 54.000 -0.012 0.000 0.857 15 D CB -0.890 39.904 40.800 -0.009 0.000 0.934 15 D HN 0.442 8.810 8.370 -0.004 0.000 0.475 16 V N -0.207 119.674 119.914 -0.055 0.000 2.323 16 V HA -0.394 3.681 4.120 -0.074 0.000 0.244 16 V C 1.567 177.571 176.094 -0.150 0.000 1.041 16 V CA 3.684 65.935 62.300 -0.082 0.000 1.025 16 V CB -0.032 31.751 31.823 -0.067 0.000 0.656 16 V HN -0.729 7.294 8.190 -0.041 0.143 0.451 17 K N -1.321 118.974 120.400 -0.175 0.000 2.217 17 K HA -0.259 3.834 4.320 -0.378 0.000 0.202 17 K C 2.383 178.599 176.600 -0.640 0.000 1.051 17 K CA 2.889 58.958 56.287 -0.363 0.000 0.952 17 K CB -0.424 31.932 32.500 -0.241 0.000 0.736 17 K HN -0.760 7.423 8.250 -0.111 0.000 0.453 18 L N -2.382 118.689 121.223 -0.252 0.000 2.079 18 L HA -0.468 4.010 4.340 0.230 0.000 0.210 18 L C 1.671 178.475 176.870 -0.109 0.000 1.081 18 L CA 3.300 58.113 54.840 -0.045 0.000 0.752 18 L CB -0.170 41.925 42.059 0.061 0.000 0.896 18 L HN 0.064 8.105 8.230 -0.126 0.114 0.433 19 Q N -2.645 117.061 119.800 -0.156 0.000 2.172 19 Q HA -0.292 4.019 4.340 -0.049 0.000 0.200 19 Q C 2.538 178.430 176.000 -0.180 0.000 0.964 19 Q CA 2.537 58.271 55.803 -0.115 0.000 0.855 19 Q CB -0.291 28.392 28.738 -0.093 0.000 0.918 19 Q HN -0.666 7.497 8.270 -0.159 0.012 0.444 20 L N -0.944 120.075 121.223 -0.341 0.000 2.131 20 L HA -0.375 3.787 4.340 -0.297 0.000 0.210 20 L C 2.005 178.718 176.870 -0.260 0.000 1.092 20 L CA 2.943 57.563 54.840 -0.367 0.000 0.759 20 L CB -0.297 41.487 42.059 -0.458 0.000 0.903 20 L HN -0.609 7.253 8.230 -0.406 0.124 0.435 21 Y N -3.731 116.536 120.300 -0.054 0.000 2.314 21 Y HA -0.383 4.144 4.550 -0.038 0.000 0.293 21 Y C 2.160 178.055 175.900 -0.008 0.000 1.129 21 Y CA 2.115 60.192 58.100 -0.037 0.000 1.201 21 Y CB -1.333 37.100 38.460 -0.044 0.000 0.999 21 Y HN -0.526 7.289 8.280 -0.567 0.125 0.541 22 K N -1.695 118.771 120.400 0.111 0.000 2.155 22 K HA -0.252 4.131 4.320 0.104 0.000 0.203 22 K C 1.248 177.896 176.600 0.081 0.000 1.052 22 K CA 2.867 59.205 56.287 0.085 0.000 0.948 22 K CB -0.278 32.254 32.500 0.053 0.000 0.728 22 K HN -0.628 7.523 8.250 0.055 0.132 0.448 23 L N -1.923 119.321 121.223 0.034 0.000 2.034 23 L HA -0.247 4.173 4.340 0.133 0.000 0.203 23 L C 2.110 179.085 176.870 0.175 0.000 1.074 23 L CA 2.953 57.829 54.840 0.060 0.000 0.748 23 L CB 0.317 42.267 42.059 -0.181 0.000 0.905 23 L HN -0.684 7.415 8.230 -0.023 0.118 0.439 24 L N -2.508 118.781 121.223 0.110 0.000 2.187 24 L HA -0.333 4.210 4.340 0.338 0.000 0.213 24 L C 2.609 179.675 176.870 0.327 0.000 1.100 24 L CA 2.516 57.507 54.840 0.251 0.000 0.765 24 L CB -0.687 41.514 42.059 0.235 0.000 0.904 24 L HN -0.350 7.876 8.230 -0.006 0.000 0.437 25 E N -2.302 118.054 120.200 0.260 0.000 2.267 25 E HA -0.296 4.251 4.350 0.329 0.000 0.197 25 E C 0.509 177.240 176.600 0.220 0.000 0.998 25 E CA 1.886 58.436 56.400 0.251 0.000 0.830 25 E CB 0.177 29.971 29.700 0.158 0.000 0.751 25 E HN -0.809 7.637 8.360 0.200 0.034 0.491 26 I N 1.343 122.025 120.570 0.187 0.000 2.671 26 I HA -0.061 4.173 4.170 0.107 0.000 0.285 26 I C -1.278 174.894 176.117 0.091 0.000 1.148 26 I CA -1.346 60.030 61.300 0.128 0.000 1.386 26 I CB -0.275 37.796 38.000 0.118 0.000 1.406 26 I HN -0.544 7.631 8.210 0.208 0.160 0.540 27 P HA 0.103 4.520 4.420 -0.005 0.000 0.231 27 P C -1.746 175.540 177.300 -0.023 0.000 1.756 27 P CA -0.501 62.612 63.100 0.021 0.000 0.990 27 P CB -1.327 30.400 31.700 0.045 0.000 1.973 28 D N 1.805 122.178 120.400 -0.045 0.000 2.272 28 D HA 0.292 4.899 4.640 -0.055 0.000 0.247 28 D C -0.163 176.077 176.300 -0.101 0.000 0.990 28 D CA -2.933 51.026 54.000 -0.068 0.000 0.931 28 D CB 2.083 42.837 40.800 -0.077 0.000 1.195 28 D HN -0.025 8.254 8.370 -0.036 0.070 0.477 29 P HA -0.067 4.288 4.420 -0.107 0.000 0.221 29 P C -0.898 176.335 177.300 -0.111 0.000 1.150 29 P CA 1.673 64.714 63.100 -0.100 0.000 0.800 29 P CB 0.479 32.133 31.700 -0.078 0.000 0.787 30 D N -2.133 118.190 120.400 -0.129 0.000 2.804 30 D HA 0.139 4.704 4.640 -0.125 0.000 0.308 30 D C -1.301 174.845 176.300 -0.258 0.000 1.371 30 D CA -0.266 53.641 54.000 -0.155 0.000 0.823 30 D CB -0.626 40.090 40.800 -0.141 0.000 1.126 30 D HN 0.017 8.286 8.370 -0.128 0.024 0.467 31 K N -3.021 117.249 120.400 -0.217 0.000 3.066 31 K HA 0.133 4.132 4.320 -0.534 0.000 0.168 31 K C -2.259 174.367 176.600 0.043 0.000 1.076 31 K CA -0.064 56.054 56.287 -0.281 0.000 1.082 31 K CB 1.346 33.615 32.500 -0.385 0.000 0.700 31 K HN -0.677 7.423 8.250 -0.150 0.061 0.403 32 N N -0.748 117.942 118.700 -0.015 0.000 2.404 32 N HA 0.356 5.414 4.740 0.012 -0.311 0.297 32 N C 0.909 176.381 175.510 -0.063 0.000 1.163 32 N CA -1.818 51.172 53.050 -0.100 0.000 0.864 32 N CB 2.281 40.562 38.487 -0.342 0.000 1.247 32 N HN -0.820 7.519 8.380 -0.068 0.000 0.510 33 W N 1.352 122.697 121.300 0.076 0.000 2.358 33 W HA -0.333 4.345 4.660 0.028 0.000 0.303 33 W C 0.555 177.091 176.519 0.028 0.000 1.208 33 W CA 2.135 59.501 57.345 0.036 0.000 1.274 33 W CB -1.305 28.162 29.460 0.012 0.000 1.138 33 W HN 0.021 8.116 8.180 -0.141 0.000 0.515 34 A N 0.232 122.708 122.820 -0.573 0.000 1.940 34 A HA -0.323 4.149 4.320 0.085 -0.101 0.219 34 A C 1.925 179.421 177.584 -0.148 0.000 1.176 34 A CA 3.119 54.916 52.037 -0.399 0.000 0.631 34 A CB -1.072 17.392 19.000 -0.893 0.000 0.814 34 A HN -0.403 7.035 8.150 -1.650 -0.278 0.446 35 T N 0.697 115.147 114.554 -0.174 0.000 2.821 35 T HA -0.283 4.017 4.350 -0.084 0.000 0.267 35 T C 1.817 176.508 174.700 -0.015 0.000 1.046 35 T CA 3.990 66.041 62.100 -0.081 0.000 1.139 35 T CB -0.432 68.388 68.868 -0.080 0.000 0.871 35 T HN -0.785 7.184 8.240 -0.270 0.108 0.454 36 L N 1.665 122.901 121.223 0.022 0.000 2.156 36 L HA -0.008 4.345 4.340 0.022 0.000 0.208 36 L C 1.033 177.885 176.870 -0.030 0.000 1.095 36 L CA 2.203 57.055 54.840 0.019 0.000 0.770 36 L CB -0.606 41.477 42.059 0.040 0.000 0.914 36 L HN -0.644 7.498 8.230 0.033 0.108 0.439 37 A N -0.683 122.147 122.820 0.017 0.000 1.883 37 A HA -0.422 3.861 4.320 -0.062 0.000 0.217 37 A C 2.330 179.915 177.584 0.002 0.000 1.186 37 A CA 3.348 55.401 52.037 0.027 0.000 0.624 37 A CB -1.066 18.055 19.000 0.201 0.000 0.822 37 A HN -0.191 7.875 8.150 0.061 0.121 0.444 38 Q N -1.742 118.066 119.800 0.013 0.000 2.050 38 Q HA -0.356 3.997 4.340 0.022 0.000 0.202 38 Q C 2.831 178.827 176.000 -0.008 0.000 0.980 38 Q CA 3.082 58.890 55.803 0.008 0.000 0.840 38 Q CB -0.000 28.739 28.738 0.002 0.000 0.898 38 Q HN -0.494 7.785 8.270 0.016 0.000 0.424 39 K N -0.855 119.535 120.400 -0.018 0.000 2.026 39 K HA -0.239 4.080 4.320 -0.002 0.000 0.208 39 K C 2.219 178.800 176.600 -0.031 0.000 1.048 39 K CA 2.435 58.713 56.287 -0.015 0.000 0.929 39 K CB -0.234 32.262 32.500 -0.006 0.000 0.713 39 K HN -0.852 7.388 8.250 -0.017 0.000 0.439 40 L N -3.005 118.156 121.223 -0.104 0.000 1.973 40 L HA -0.227 4.067 4.340 -0.077 0.000 0.208 40 L C 1.653 178.470 176.870 -0.088 0.000 1.073 40 L CA 1.990 56.710 54.840 -0.199 0.000 0.746 40 L CB 0.895 42.550 42.059 -0.672 0.000 0.891 40 L HN 0.086 8.244 8.230 -0.119 0.000 0.433 41 G N -4.913 103.829 108.800 -0.096 0.000 2.500 41 G HA2 -0.112 3.871 3.960 0.040 0.000 0.227 41 G HA3 -0.112 3.909 3.960 0.103 0.000 0.227 41 G C -0.892 174.053 174.900 0.074 0.000 1.157 41 G CA -0.412 44.709 45.100 0.036 0.000 0.945 41 G HN -0.123 7.979 8.290 -0.153 0.097 0.518 42 L N -0.365 120.894 121.223 0.060 0.000 3.366 42 L HA 0.346 4.792 4.340 0.176 0.000 0.304 42 L C 0.796 177.779 176.870 0.189 0.000 1.292 42 L CA -0.746 54.198 54.840 0.173 0.000 1.012 42 L CB 0.772 42.994 42.059 0.271 0.000 1.414 42 L HN 0.495 8.613 8.230 0.016 0.122 0.603 43 G N 0.904 109.770 108.800 0.110 0.000 2.448 43 G HA2 -0.246 3.786 3.960 0.120 0.000 0.219 43 G HA3 -0.246 3.751 3.960 0.062 0.000 0.219 43 G C 1.157 176.096 174.900 0.065 0.000 1.127 43 G CA 2.300 47.455 45.100 0.091 0.000 0.766 43 G HN 0.118 8.457 8.290 0.082 0.000 0.552 44 I N -0.590 120.009 120.570 0.049 0.000 2.439 44 I HA -0.266 3.909 4.170 0.008 0.000 0.251 44 I C -0.024 176.068 176.117 -0.042 0.000 1.139 44 I CA 0.999 62.306 61.300 0.011 0.000 1.438 44 I CB 0.473 38.483 38.000 0.016 0.000 1.085 44 I HN -0.192 8.026 8.210 0.065 0.031 0.427 45 L N -1.781 119.397 121.223 -0.075 0.000 2.783 45 L HA 0.093 4.251 4.340 -0.303 0.000 0.236 45 L C 0.086 176.613 176.870 -0.571 0.000 1.225 45 L CA -0.914 53.717 54.840 -0.349 0.000 1.026 45 L CB -1.351 40.458 42.059 -0.418 0.000 1.314 45 L HN -0.670 7.454 8.230 0.018 0.117 0.489 46 N N 1.999 120.639 118.700 -0.100 0.000 2.142 46 N HA -0.274 4.743 4.740 0.461 0.000 0.186 46 N C 1.457 177.026 175.510 0.099 0.000 1.023 46 N CA 3.412 56.557 53.050 0.159 0.000 0.852 46 N CB 0.241 38.842 38.487 0.190 0.000 0.998 46 N HN -0.523 7.743 8.380 -0.030 0.096 0.424 47 N N -0.792 117.900 118.700 -0.013 0.000 2.244 47 N HA -0.220 4.569 4.740 0.082 0.000 0.183 47 N C 1.219 176.682 175.510 -0.077 0.000 1.016 47 N CA 3.303 56.352 53.050 -0.000 0.000 0.866 47 N CB -0.603 37.874 38.487 -0.017 0.000 0.980 47 N HN 0.145 8.500 8.380 -0.041 0.000 0.430 48 A N 0.070 122.736 122.820 -0.255 0.000 1.877 48 A HA -0.207 4.009 4.320 -0.173 0.000 0.216 48 A C 2.153 179.600 177.584 -0.229 0.000 1.186 48 A CA 2.659 54.513 52.037 -0.306 0.000 0.620 48 A CB -0.497 18.213 19.000 -0.483 0.000 0.822 48 A HN -0.156 7.684 8.150 -0.332 0.111 0.443 49 F N -3.105 116.821 119.950 -0.041 0.000 2.234 49 F HA -0.230 4.185 4.527 -0.185 0.000 0.299 49 F C 2.240 177.871 175.800 -0.280 0.000 1.087 49 F CA 1.611 59.498 58.000 -0.188 0.000 1.340 49 F CB -0.861 37.996 39.000 -0.239 0.000 1.031 49 F HN -0.785 7.028 8.300 -0.811 0.000 0.500 50 R N -1.724 118.807 120.500 0.051 0.000 2.127 50 R HA -0.319 4.052 4.340 0.051 0.000 0.238 50 R C 1.043 177.358 176.300 0.025 0.000 1.134 50 R CA 2.585 58.748 56.100 0.104 0.000 0.975 50 R CB -0.169 30.290 30.300 0.266 0.000 0.865 50 R HN -0.544 7.707 8.270 0.130 0.097 0.447 51 L N -3.685 117.539 121.223 0.001 0.000 2.109 51 L HA -0.155 4.187 4.340 0.004 0.000 0.207 51 L C 0.342 177.194 176.870 -0.030 0.000 1.086 51 L CA 1.094 55.928 54.840 -0.010 0.000 0.760 51 L CB 0.399 42.447 42.059 -0.019 0.000 0.910 51 L HN -0.838 7.268 8.230 -0.007 0.121 0.437 52 S N -1.242 114.431 115.700 -0.045 0.000 2.576 52 S HA -0.044 4.399 4.470 -0.045 0.000 0.272 52 S C -1.184 173.362 174.600 -0.091 0.000 1.352 52 S CA 0.266 58.430 58.200 -0.060 0.000 1.021 52 S CB 0.399 63.569 63.200 -0.051 0.000 0.887 52 S HN -0.807 7.384 8.310 -0.039 0.096 0.542 53 P HA -0.106 4.276 4.420 -0.063 0.000 0.219 53 P C -1.113 176.109 177.300 -0.130 0.000 1.150 53 P CA 0.790 63.838 63.100 -0.086 0.000 0.814 53 P CB 0.526 32.182 31.700 -0.072 0.000 0.787 54 A N -0.845 121.865 122.820 -0.184 0.000 2.763 54 A HA 0.521 4.695 4.320 -0.243 0.000 0.325 54 A C -2.515 174.839 177.584 -0.384 0.000 1.209 54 A CA -2.293 49.589 52.037 -0.258 0.000 0.764 54 A CB 0.029 18.885 19.000 -0.240 0.000 1.120 54 A HN -0.051 7.979 8.150 -0.169 0.018 0.463 55 P HA -0.271 3.909 4.420 -0.542 -0.085 0.215 55 P C 0.791 177.644 177.300 -0.744 0.000 1.157 55 P CA 2.372 64.928 63.100 -0.907 0.000 0.874 55 P CB 0.323 30.673 31.700 -2.251 0.000 0.790 56 S N -3.064 112.269 115.700 -0.612 0.000 2.399 56 S HA -0.311 4.122 4.470 -0.062 0.000 0.231 56 S C 1.902 176.431 174.600 -0.119 0.000 1.022 56 S CA 3.811 61.915 58.200 -0.161 0.000 0.983 56 S CB -0.713 62.533 63.200 0.077 0.000 0.803 56 S HN 0.327 8.199 8.310 -0.730 0.000 0.480 57 K N 1.359 121.525 120.400 -0.390 0.000 2.167 57 K HA -0.144 3.381 4.320 -1.324 0.000 0.203 57 K C 1.989 178.362 176.600 -0.377 0.000 1.052 57 K CA 2.560 58.428 56.287 -0.698 0.000 0.956 57 K CB -0.065 32.016 32.500 -0.699 0.000 0.735 57 K HN -0.358 7.518 8.250 -0.393 0.139 0.451 58 T N 2.764 117.126 114.554 -0.320 0.000 2.942 58 T HA -0.240 4.037 4.350 -0.122 0.000 0.265 58 T C 1.505 175.968 174.700 -0.396 0.000 1.062 58 T CA 4.124 66.097 62.100 -0.212 0.000 1.139 58 T CB -0.049 68.811 68.868 -0.013 0.000 0.883 58 T HN -0.226 7.692 8.240 -0.364 0.104 0.468 59 L N 3.148 123.945 121.223 -0.710 0.000 1.955 59 L HA -0.399 3.019 4.340 -1.537 0.000 0.213 59 L C 0.892 177.632 176.870 -0.217 0.000 1.072 59 L CA 4.116 58.468 54.840 -0.813 0.000 0.755 59 L CB -0.260 41.462 42.059 -0.562 0.000 0.888 59 L HN 0.390 8.256 8.230 -0.606 0.000 0.432 60 M N -3.914 115.675 119.600 -0.019 0.000 2.213 60 M HA -0.393 4.192 4.480 0.174 0.000 0.263 60 M C 2.797 179.168 176.300 0.118 0.000 1.062 60 M CA 2.703 58.083 55.300 0.134 0.000 1.105 60 M CB -1.537 31.208 32.600 0.242 0.000 1.385 60 M HN -0.639 7.653 8.290 0.004 0.000 0.417 61 D N 0.266 120.700 120.400 0.056 0.000 2.149 61 D HA -0.155 4.522 4.640 0.060 0.000 0.201 61 D C 2.536 178.882 176.300 0.076 0.000 0.972 61 D CA 3.693 57.722 54.000 0.048 0.000 0.835 61 D CB -0.136 40.664 40.800 -0.000 0.000 0.966 61 D HN -0.523 7.746 8.370 0.000 0.102 0.476 62 N N -0.285 118.478 118.700 0.105 0.000 2.368 62 N HA -0.106 4.728 4.740 0.157 0.000 0.176 62 N C 2.003 177.647 175.510 0.223 0.000 1.021 62 N CA 2.525 55.691 53.050 0.193 0.000 0.888 62 N CB 1.021 39.734 38.487 0.377 0.000 0.995 62 N HN -0.007 8.203 8.380 0.042 0.196 0.437 63 Y N -0.160 120.167 120.300 0.045 0.000 2.314 63 Y HA -0.256 4.336 4.550 0.069 0.000 0.293 63 Y C 0.297 176.217 175.900 0.033 0.000 1.129 63 Y CA 2.043 60.169 58.100 0.043 0.000 1.201 63 Y CB 0.116 38.585 38.460 0.016 0.000 0.999 63 Y HN 0.454 8.764 8.280 0.232 0.109 0.541 64 E N -2.298 117.918 120.200 0.028 0.000 2.107 64 E HA -0.242 4.021 4.350 -0.146 0.000 0.191 64 E C 1.899 178.468 176.600 -0.052 0.000 0.982 64 E CA 2.262 58.629 56.400 -0.056 0.000 0.809 64 E CB 0.439 30.141 29.700 0.004 0.000 0.756 64 E HN -0.501 7.907 8.360 0.113 0.019 0.459 65 V N 0.569 120.483 119.914 0.000 0.000 2.490 65 V HA -0.325 3.793 4.120 -0.003 0.000 0.250 65 V C 1.458 177.544 176.094 -0.012 0.000 1.061 65 V CA 3.045 65.348 62.300 0.005 0.000 1.064 65 V CB 0.164 32.008 31.823 0.035 0.000 0.670 65 V HN -0.693 7.519 8.190 0.036 0.000 0.461 66 S N -2.211 113.475 115.700 -0.024 0.000 2.582 66 S HA 0.092 4.553 4.470 -0.015 0.000 0.249 66 S C -0.101 174.429 174.600 -0.118 0.000 1.072 66 S CA -0.012 58.167 58.200 -0.034 0.000 1.115 66 S CB -0.215 63.002 63.200 0.028 0.000 0.790 66 S HN -0.533 7.650 8.310 -0.014 0.119 0.459 67 G N 0.793 109.512 108.800 -0.134 0.000 4.731 67 G HA2 -0.240 3.655 3.960 -0.109 0.000 0.266 67 G HA3 -0.240 3.623 3.960 -0.162 0.000 0.266 67 G C -1.213 173.534 174.900 -0.254 0.000 1.635 67 G CA -0.190 44.812 45.100 -0.164 0.000 1.229 67 G HN -0.394 7.740 8.290 -0.097 0.098 0.663 68 G N 2.122 110.629 108.800 -0.489 0.000 3.414 68 G HA2 -0.283 2.926 3.960 -1.250 0.000 0.504 68 G HA3 -0.283 3.405 3.960 -0.452 0.000 0.504 68 G C -2.030 172.708 174.900 -0.270 0.000 0.936 68 G CA -0.320 44.413 45.100 -0.612 0.000 0.748 68 G HN -0.344 7.611 8.290 -0.559 0.000 0.408 69 T N 0.175 114.619 114.554 -0.183 0.000 2.888 69 T HA 0.272 4.665 4.350 -0.059 -0.078 0.284 69 T C 0.325 175.037 174.700 0.019 0.000 1.017 69 T CA -1.926 60.144 62.100 -0.050 0.000 1.022 69 T CB 3.367 72.222 68.868 -0.021 0.000 1.013 69 T HN -0.341 7.758 8.240 -0.235 0.000 0.465 70 V N 3.808 123.727 119.914 0.009 0.000 2.591 70 V HA -0.241 3.896 4.120 0.027 0.000 0.249 70 V C 1.763 177.874 176.094 0.029 0.000 1.053 70 V CA 2.463 64.774 62.300 0.018 0.000 1.068 70 V CB -0.470 31.354 31.823 0.001 0.000 0.689 70 V HN 0.577 8.763 8.190 -0.006 0.000 0.462 71 R N -0.917 119.599 120.500 0.027 0.000 2.120 71 R HA -0.297 4.056 4.340 0.022 0.000 0.234 71 R C 2.428 178.756 176.300 0.046 0.000 1.123 71 R CA 3.702 59.819 56.100 0.029 0.000 0.975 71 R CB -0.487 29.827 30.300 0.023 0.000 0.866 71 R HN 0.378 8.659 8.270 0.019 0.000 0.446 72 E N -1.415 118.829 120.200 0.073 0.000 2.190 72 E HA -0.144 4.251 4.350 0.075 0.000 0.191 72 E C 1.891 178.548 176.600 0.095 0.000 0.978 72 E CA 2.552 59.012 56.400 0.101 0.000 0.839 72 E CB -0.095 29.709 29.700 0.173 0.000 0.787 72 E HN -0.421 7.960 8.360 0.075 0.023 0.473 73 L N 0.334 121.620 121.223 0.105 0.000 2.141 73 L HA -0.304 4.074 4.340 0.062 0.000 0.209 73 L C 1.656 178.541 176.870 0.026 0.000 1.094 73 L CA 2.908 57.789 54.840 0.069 0.000 0.763 73 L CB -0.022 42.080 42.059 0.072 0.000 0.908 73 L HN -0.602 7.609 8.230 0.112 0.086 0.437 74 V N -2.200 117.730 119.914 0.026 0.000 2.535 74 V HA -0.445 3.679 4.120 0.006 0.000 0.246 74 V C 1.891 178.002 176.094 0.027 0.000 1.045 74 V CA 4.348 66.658 62.300 0.017 0.000 1.058 74 V CB -0.316 31.515 31.823 0.013 0.000 0.689 74 V HN 0.151 8.341 8.190 0.035 0.021 0.461 75 E N -0.101 120.118 120.200 0.032 0.000 2.072 75 E HA -0.274 4.093 4.350 0.029 0.000 0.190 75 E C 2.061 178.683 176.600 0.035 0.000 0.982 75 E CA 2.938 59.357 56.400 0.032 0.000 0.803 75 E CB -0.037 29.682 29.700 0.032 0.000 0.755 75 E HN -0.722 7.659 8.360 0.035 0.000 0.453 76 A N -1.054 121.787 122.820 0.036 0.000 1.978 76 A HA -0.202 4.135 4.320 0.029 0.000 0.220 76 A C 2.173 179.792 177.584 0.059 0.000 1.170 76 A CA 2.978 55.035 52.037 0.033 0.000 0.636 76 A CB -0.688 18.320 19.000 0.013 0.000 0.810 76 A HN 0.160 8.223 8.150 0.038 0.110 0.448 77 L N -2.711 118.554 121.223 0.070 0.000 2.109 77 L HA -0.307 4.168 4.340 0.225 0.000 0.207 77 L C 1.992 178.941 176.870 0.131 0.000 1.086 77 L CA 2.471 57.394 54.840 0.139 0.000 0.760 77 L CB -0.378 41.733 42.059 0.086 0.000 0.910 77 L HN -0.687 7.547 8.230 0.047 0.024 0.437 78 R N -1.128 119.416 120.500 0.074 0.000 2.115 78 R HA -0.228 4.146 4.340 0.057 0.000 0.226 78 R C 2.591 178.910 176.300 0.032 0.000 1.100 78 R CA 2.836 58.967 56.100 0.050 0.000 0.980 78 R CB -0.094 30.226 30.300 0.035 0.000 0.875 78 R HN -0.698 7.517 8.270 0.059 0.091 0.445 79 Q N -2.352 117.467 119.800 0.032 0.000 2.167 79 Q HA -0.261 4.085 4.340 0.010 0.000 0.202 79 Q C 1.548 177.552 176.000 0.006 0.000 0.970 79 Q CA 2.273 58.086 55.803 0.016 0.000 0.855 79 Q CB 0.137 28.885 28.738 0.017 0.000 0.911 79 Q HN -0.194 8.080 8.270 0.040 0.020 0.438 80 M N -3.548 116.061 119.600 0.016 0.000 2.240 80 M HA -0.091 4.371 4.480 -0.030 0.000 0.257 80 M C 0.913 177.174 176.300 -0.065 0.000 1.107 80 M CA 2.195 57.483 55.300 -0.020 0.000 1.169 80 M CB 1.925 34.529 32.600 0.007 0.000 1.307 80 M HN -0.765 7.532 8.290 0.045 0.020 0.447 81 G N -4.344 104.416 108.800 -0.067 0.000 2.767 81 G HA2 -0.108 3.823 3.960 -0.048 0.000 0.228 81 G HA3 -0.108 3.766 3.960 -0.143 0.000 0.228 81 G C -1.322 173.481 174.900 -0.162 0.000 1.271 81 G CA -0.289 44.747 45.100 -0.106 0.000 1.029 81 G HN -0.513 7.779 8.290 0.003 0.000 0.543 82 Y N 0.322 120.615 120.300 -0.011 0.000 2.361 82 Y HA 0.300 4.844 4.550 -0.009 0.000 0.332 82 Y C -0.609 175.285 175.900 -0.009 0.000 1.101 82 Y CA -0.828 57.266 58.100 -0.010 0.000 1.137 82 Y CB 2.444 40.898 38.460 -0.011 0.000 1.207 82 Y HN 0.069 8.428 8.280 0.133 0.000 0.463 83 T N 3.404 118.088 114.554 0.216 0.000 3.125 83 T HA 0.044 4.446 4.350 0.086 0.000 0.252 83 T C 0.897 175.649 174.700 0.086 0.000 0.981 83 T CA 2.013 64.178 62.100 0.109 0.000 1.069 83 T CB 1.075 69.983 68.868 0.067 0.000 1.091 83 T HN 0.239 8.656 8.240 0.294 0.000 0.460 84 E N 3.034 123.296 120.200 0.103 0.000 2.107 84 E HA -0.189 4.178 4.350 0.028 0.000 0.191 84 E C 1.342 177.935 176.600 -0.011 0.000 0.982 84 E CA 3.450 59.877 56.400 0.045 0.000 0.809 84 E CB -0.588 29.143 29.700 0.052 0.000 0.756 84 E HN 0.207 8.663 8.360 0.161 0.000 0.459 85 A N -1.165 121.624 122.820 -0.052 0.000 1.978 85 A HA -0.229 3.967 4.320 -0.207 0.000 0.220 85 A C 1.969 179.492 177.584 -0.102 0.000 1.170 85 A CA 3.095 55.017 52.037 -0.191 0.000 0.636 85 A CB -0.772 17.929 19.000 -0.499 0.000 0.810 85 A HN 0.221 8.393 8.150 0.036 0.000 0.448 86 I N -3.975 116.577 120.570 -0.029 0.000 2.584 86 I HA -0.465 3.690 4.170 -0.026 0.000 0.255 86 I C 1.407 177.515 176.117 -0.015 0.000 1.145 86 I CA 2.482 63.774 61.300 -0.013 0.000 1.462 86 I CB -0.266 37.745 38.000 0.019 0.000 1.102 86 I HN -0.175 7.917 8.210 0.011 0.124 0.433 87 E N 0.540 120.734 120.200 -0.010 0.000 2.152 87 E HA -0.284 4.062 4.350 -0.006 0.000 0.192 87 E C 2.644 179.230 176.600 -0.023 0.000 0.983 87 E CA 3.298 59.692 56.400 -0.010 0.000 0.818 87 E CB -0.073 29.626 29.700 -0.002 0.000 0.758 87 E HN -0.617 7.637 8.360 -0.004 0.104 0.467 88 V N -0.812 119.078 119.914 -0.039 0.000 2.427 88 V HA -0.420 3.676 4.120 -0.040 0.000 0.248 88 V C 1.869 177.933 176.094 -0.050 0.000 1.051 88 V CA 4.125 66.394 62.300 -0.051 0.000 1.048 88 V CB -0.005 31.771 31.823 -0.078 0.000 0.666 88 V HN -0.208 7.936 8.190 -0.045 0.020 0.456 89 I N -1.594 118.945 120.570 -0.051 0.000 2.277 89 I HA -0.467 3.674 4.170 -0.048 0.000 0.243 89 I C 1.807 177.908 176.117 -0.027 0.000 1.094 89 I CA 3.535 64.809 61.300 -0.043 0.000 1.393 89 I CB -0.269 37.706 38.000 -0.042 0.000 1.078 89 I HN -0.987 7.190 8.210 -0.055 0.000 0.417 90 Q N -0.245 119.543 119.800 -0.021 0.000 2.167 90 Q HA -0.288 4.046 4.340 -0.011 0.000 0.202 90 Q C 2.648 178.640 176.000 -0.013 0.000 0.970 90 Q CA 3.120 58.915 55.803 -0.013 0.000 0.855 90 Q CB -0.060 28.674 28.738 -0.007 0.000 0.911 90 Q HN -0.031 8.226 8.270 -0.022 0.000 0.438 91 A N -2.455 120.356 122.820 -0.016 0.000 1.972 91 A HA -0.164 4.149 4.320 -0.011 0.000 0.219 91 A C 0.360 177.935 177.584 -0.015 0.000 1.169 91 A CA 2.388 54.417 52.037 -0.014 0.000 0.635 91 A CB -0.399 18.591 19.000 -0.016 0.000 0.810 91 A HN -0.243 7.778 8.150 -0.020 0.117 0.446 92 A N -3.910 118.898 122.820 -0.019 0.000 2.063 92 A HA -0.042 4.269 4.320 -0.015 0.000 0.211 92 A C 1.576 179.151 177.584 -0.015 0.000 1.177 92 A CA 1.089 53.115 52.037 -0.018 0.000 0.759 92 A CB 0.708 19.694 19.000 -0.024 0.000 0.857 92 A HN -0.647 7.359 8.150 -0.022 0.130 0.468 93 S N -0.046 115.645 115.700 -0.015 0.000 2.370 93 S HA -0.216 4.246 4.470 -0.013 0.000 0.226 93 S C 0.683 175.277 174.600 -0.009 0.000 1.033 93 S CA 2.610 60.803 58.200 -0.012 0.000 1.011 93 S CB 0.800 63.994 63.200 -0.011 0.000 0.852 93 S HN 0.179 8.296 8.310 -0.017 0.183 0.457 94 S N -1.571 114.124 115.700 -0.008 0.000 2.669 94 S HA 0.028 4.494 4.470 -0.006 0.000 0.266 94 S C -2.473 172.124 174.600 -0.006 0.000 1.149 94 S CA 0.361 58.557 58.200 -0.006 0.000 0.842 94 S CB 0.694 63.891 63.200 -0.005 0.000 1.160 94 S HN -0.579 7.717 8.310 -0.009 0.008 0.487 95 S N 0.918 116.616 115.700 -0.004 0.000 2.312 95 S HA 0.510 4.978 4.470 -0.004 0.000 0.173 95 S C -0.818 173.780 174.600 -0.003 0.000 1.488 95 S CA -0.432 57.766 58.200 -0.004 0.000 1.239 95 S CB 0.832 64.030 63.200 -0.004 0.000 1.215 95 S HN 0.195 8.503 8.310 -0.004 0.000 0.438 96 G N 3.712 112.510 108.800 -0.002 0.000 2.508 96 G HA2 0.371 4.330 3.960 -0.001 0.000 0.167 96 G HA3 0.371 4.330 3.960 -0.001 0.000 0.167 96 G C -1.377 173.523 174.900 -0.001 0.000 1.534 96 G CA 0.951 46.050 45.100 -0.001 0.000 0.707 96 G HN 0.168 8.457 8.290 -0.002 0.000 0.717 97 P HA 0.052 4.472 4.420 0.001 0.000 0.217 97 P C -0.203 177.097 177.300 0.001 0.000 1.154 97 P CA 0.314 63.414 63.100 0.000 0.000 0.841 97 P CB 0.385 32.085 31.700 0.001 0.000 0.788 98 S N -1.034 114.666 115.700 0.000 0.000 2.541 98 S HA 0.231 4.701 4.470 0.000 0.000 0.280 98 S C -1.518 173.082 174.600 -0.001 0.000 1.112 98 S CA -0.286 57.914 58.200 0.000 0.000 0.925 98 S CB 2.412 65.613 63.200 0.001 0.000 1.067 98 S HN 0.032 8.341 8.310 -0.000 0.000 0.479 99 S N 2.381 118.080 115.700 -0.002 0.000 2.649 99 S HA 0.131 4.599 4.470 -0.004 0.000 0.274 99 S C -0.329 174.270 174.600 -0.003 0.000 1.176 99 S CA 0.348 58.547 58.200 -0.003 0.000 0.988 99 S CB 1.551 64.749 63.200 -0.003 0.000 1.071 99 S HN 0.164 8.473 8.310 -0.001 0.000 0.478 100 G N 0.000 108.797 108.800 -0.004 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 100 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 100 G HN 0.000 8.286 8.290 -0.006 0.000 0.925