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 2csq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTDP GAEELPARIF VALFDYDPLT MSPNPDAAEE ELPFKEGQII DATA SEQUENCE KVYGDKDADG FYRGETCARL GLIPCNMVSE IQADDEEMMD QSGPSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 0.382 116.088 115.700 0.009 0.000 2.591 2 S HA 0.094 4.570 4.470 0.011 0.000 0.235 2 S C 1.035 175.643 174.600 0.013 0.000 1.074 2 S CA 0.158 58.364 58.200 0.011 0.000 0.925 2 S CB 0.873 64.079 63.200 0.009 0.000 0.818 2 S HN -0.028 8.287 8.310 0.009 0.000 0.535 3 S N 2.757 118.465 115.700 0.013 0.000 2.540 3 S HA -0.238 4.241 4.470 0.017 0.000 0.272 3 S C 0.564 175.176 174.600 0.021 0.000 1.357 3 S CA 1.301 59.511 58.200 0.016 0.000 1.011 3 S CB 0.633 63.843 63.200 0.015 0.000 0.852 3 S HN -0.269 8.048 8.310 0.011 0.000 0.535 4 G N 4.533 113.348 108.800 0.026 0.000 2.579 4 G HA2 -0.101 3.880 3.960 0.035 0.000 0.080 4 G HA3 -0.101 3.876 3.960 0.029 0.000 0.080 4 G C -0.282 174.640 174.900 0.037 0.000 1.040 4 G CA 0.228 45.347 45.100 0.032 0.000 1.118 4 G HN -0.023 8.283 8.290 0.026 0.000 0.485 5 S N 1.383 117.104 115.700 0.035 0.000 2.338 5 S HA -0.165 4.329 4.470 0.041 0.000 0.218 5 S C -0.046 174.571 174.600 0.027 0.000 1.032 5 S CA 1.557 59.778 58.200 0.034 0.000 0.999 5 S CB 0.217 63.436 63.200 0.031 0.000 0.905 5 S HN 0.298 8.627 8.310 0.033 0.000 0.439 6 S N -2.301 113.413 115.700 0.022 0.000 2.704 6 S HA 0.209 4.690 4.470 0.018 0.000 0.296 6 S C -0.184 174.426 174.600 0.016 0.000 1.138 6 S CA -0.214 57.996 58.200 0.018 0.000 0.875 6 S CB 2.230 65.438 63.200 0.014 0.000 1.151 6 S HN -0.437 7.886 8.310 0.022 0.000 0.500 7 G N 0.474 109.282 108.800 0.013 0.000 3.131 7 G HA2 -0.180 3.786 3.960 0.010 0.000 0.198 7 G HA3 -0.180 3.788 3.960 0.012 0.000 0.198 7 G C -0.554 174.353 174.900 0.011 0.000 1.435 7 G CA -0.123 44.984 45.100 0.012 0.000 1.016 7 G HN 0.611 8.908 8.290 0.012 0.000 0.499 8 T N 5.915 120.477 114.554 0.013 0.000 3.185 8 T HA -0.002 4.354 4.350 0.010 0.000 0.287 8 T C -0.655 174.052 174.700 0.012 0.000 1.051 8 T CA 0.357 62.464 62.100 0.012 0.000 1.051 8 T CB -0.430 68.446 68.868 0.013 0.000 1.034 8 T HN -0.135 8.114 8.240 0.015 0.000 0.685 9 D N 6.413 126.819 120.400 0.009 0.000 2.622 9 D HA -0.181 4.464 4.640 0.008 0.000 0.227 9 D C -0.896 175.409 176.300 0.009 0.000 1.159 9 D CA -0.080 53.925 54.000 0.008 0.000 0.865 9 D CB 0.053 40.857 40.800 0.006 0.000 1.207 9 D HN -0.551 7.824 8.370 0.008 0.000 0.492 10 P HA -0.027 4.401 4.420 0.013 0.000 0.269 10 P C -0.804 176.501 177.300 0.008 0.000 1.252 10 P CA 0.116 63.222 63.100 0.010 0.000 0.780 10 P CB 0.122 31.827 31.700 0.009 0.000 0.829 11 G N 3.729 112.534 108.800 0.009 0.000 2.662 11 G HA2 -0.096 3.867 3.960 0.006 0.000 0.207 11 G HA3 -0.096 3.868 3.960 0.007 0.000 0.207 11 G C -0.930 173.974 174.900 0.007 0.000 1.154 11 G CA 0.363 45.467 45.100 0.007 0.000 0.837 11 G HN 0.743 9.040 8.290 0.011 0.000 0.580 12 A N -0.313 122.513 122.820 0.009 0.000 2.347 12 A HA 0.338 4.663 4.320 0.007 0.000 0.301 12 A C -1.350 176.241 177.584 0.012 0.000 1.163 12 A CA -0.681 51.361 52.037 0.009 0.000 0.860 12 A CB 1.403 20.407 19.000 0.008 0.000 1.367 12 A HN -0.306 7.850 8.150 0.010 0.000 0.461 13 E N -0.876 119.331 120.200 0.012 0.000 2.318 13 E HA 0.092 4.452 4.350 0.016 0.000 0.265 13 E C -1.250 175.361 176.600 0.019 0.000 1.069 13 E CA -0.325 56.084 56.400 0.015 0.000 0.893 13 E CB 0.426 30.133 29.700 0.012 0.000 1.076 13 E HN 0.076 8.442 8.360 0.009 0.000 0.414 14 E N -0.440 119.776 120.200 0.027 0.000 2.458 14 E HA 0.068 4.433 4.350 0.025 0.000 0.278 14 E C -1.175 175.453 176.600 0.047 0.000 1.004 14 E CA -0.993 55.428 56.400 0.035 0.000 0.823 14 E CB 1.099 30.826 29.700 0.045 0.000 1.396 14 E HN 0.108 8.485 8.360 0.028 0.000 0.463 15 L N 1.247 122.504 121.223 0.056 0.000 2.529 15 L HA 0.001 4.372 4.340 0.052 0.000 0.287 15 L C -0.954 175.980 176.870 0.106 0.000 1.241 15 L CA -1.046 53.838 54.840 0.074 0.000 0.857 15 L CB -0.392 41.711 42.059 0.074 0.000 1.113 15 L HN 0.081 8.338 8.230 0.044 0.000 0.504 16 P HA -0.013 4.433 4.420 0.043 0.000 0.271 16 P C -1.613 175.727 177.300 0.067 0.000 1.226 16 P CA -0.144 62.992 63.100 0.059 0.000 0.765 16 P CB 0.105 31.826 31.700 0.035 0.000 0.835 17 A N 4.464 127.283 122.820 -0.000 0.000 2.360 17 A HA 0.235 4.537 4.320 -0.187 -0.094 0.309 17 A C -0.346 177.137 177.584 -0.170 0.000 1.311 17 A CA -1.213 50.718 52.037 -0.177 0.000 0.805 17 A CB 1.584 20.363 19.000 -0.369 0.000 1.144 17 A HN -0.069 8.082 8.150 0.001 0.000 0.486 18 R N 3.422 123.841 120.500 -0.136 0.000 2.504 18 R HA -0.164 4.171 4.340 -0.007 0.000 0.291 18 R C -1.231 175.079 176.300 0.017 0.000 0.974 18 R CA 0.207 56.288 56.100 -0.031 0.000 1.077 18 R CB 0.613 30.916 30.300 0.005 0.000 0.926 18 R HN -0.114 8.072 8.270 -0.140 0.000 0.407 19 I N 4.010 124.610 120.570 0.049 0.000 2.325 19 I HA 0.022 4.195 4.170 0.006 0.000 0.291 19 I C -1.209 174.978 176.117 0.117 0.000 1.019 19 I CA -1.948 59.375 61.300 0.038 0.000 1.302 19 I CB -1.022 36.951 38.000 -0.044 0.000 1.401 19 I HN 0.106 8.321 8.210 0.008 0.000 0.485 20 F N 7.217 127.053 119.950 -0.189 0.000 2.507 20 F HA 0.503 5.042 4.527 -0.167 -0.113 0.325 20 F C -1.258 174.426 175.800 -0.193 0.000 1.116 20 F CA -1.602 56.285 58.000 -0.189 0.000 0.930 20 F CB 3.730 42.603 39.000 -0.211 0.000 1.146 20 F HN -0.408 7.984 8.300 0.154 0.000 0.447 21 V N 2.901 122.754 119.914 -0.102 0.000 2.532 21 V HA 0.465 4.705 4.120 -0.102 -0.182 0.295 21 V C -1.707 174.312 176.094 -0.126 0.000 1.041 21 V CA -3.100 59.131 62.300 -0.115 0.000 0.926 21 V CB 3.984 35.733 31.823 -0.124 0.000 0.992 21 V HN -0.091 7.979 8.190 -0.201 0.000 0.457 22 A N 7.284 130.029 122.820 -0.125 0.000 2.409 22 A HA 0.126 4.392 4.320 -0.090 0.000 0.262 22 A C 0.378 177.911 177.584 -0.084 0.000 1.113 22 A CA -0.295 51.708 52.037 -0.057 0.000 0.790 22 A CB 0.604 19.687 19.000 0.138 0.000 1.046 22 A HN 0.035 8.123 8.150 -0.104 0.000 0.496 23 L N 1.311 122.447 121.223 -0.145 0.000 2.354 23 L HA 0.002 4.020 4.340 -0.537 0.000 0.212 23 L C -1.011 175.216 176.870 -1.072 0.000 1.091 23 L CA 1.545 55.998 54.840 -0.646 0.000 0.828 23 L CB 0.265 41.882 42.059 -0.736 0.000 0.973 23 L HN 0.287 8.528 8.230 0.018 0.000 0.461 24 F N -5.649 114.390 119.950 0.148 0.000 2.668 24 F HA 0.086 4.677 4.527 0.106 0.000 0.309 24 F C -1.086 174.825 175.800 0.186 0.000 1.117 24 F CA -2.910 55.169 58.000 0.132 0.000 0.951 24 F CB 3.050 42.104 39.000 0.090 0.000 1.323 24 F HN -0.919 7.504 8.300 0.205 0.000 0.451 25 D N 0.803 121.394 120.400 0.319 0.000 2.488 25 D HA -0.184 4.714 4.640 0.227 -0.122 0.238 25 D C -0.934 175.496 176.300 0.218 0.000 1.138 25 D CA 1.551 55.686 54.000 0.224 0.000 0.873 25 D CB 0.104 40.992 40.800 0.147 0.000 1.183 25 D HN 0.065 8.619 8.370 0.306 0.000 0.458 26 Y N 5.014 125.249 120.300 -0.109 0.000 2.331 26 Y HA 0.188 4.660 4.550 -0.129 0.000 0.334 26 Y C -2.075 173.690 175.900 -0.224 0.000 0.960 26 Y CA -2.210 55.732 58.100 -0.263 0.000 1.130 26 Y CB 2.592 40.601 38.460 -0.752 0.000 1.164 26 Y HN -0.051 8.268 8.280 0.065 0.000 0.458 27 D N 8.590 128.877 120.400 -0.188 0.000 2.420 27 D HA 0.534 4.927 4.640 -0.411 0.000 0.255 27 D C -1.729 174.344 176.300 -0.379 0.000 1.185 27 D CA -3.329 50.480 54.000 -0.318 0.000 0.904 27 D CB 1.184 41.919 40.800 -0.108 0.000 1.102 27 D HN -0.506 7.970 8.370 0.177 0.000 0.534 28 P HA 0.010 4.298 4.420 -0.220 0.000 0.230 28 P C -0.212 176.984 177.300 -0.174 0.000 1.158 28 P CA 1.411 64.274 63.100 -0.395 0.000 0.769 28 P CB 0.654 32.074 31.700 -0.466 0.000 0.807 29 L N -5.650 115.475 121.223 -0.164 0.000 2.209 29 L HA -0.094 4.197 4.340 -0.082 0.000 0.207 29 L C 0.956 177.791 176.870 -0.058 0.000 1.094 29 L CA 1.914 56.698 54.840 -0.094 0.000 0.790 29 L CB -0.012 41.994 42.059 -0.088 0.000 0.932 29 L HN -0.346 7.687 8.230 -0.214 0.069 0.447 30 T N -5.924 108.598 114.554 -0.053 0.000 3.056 30 T HA -0.009 4.329 4.350 -0.019 0.000 0.241 30 T C 1.178 175.879 174.700 0.002 0.000 1.006 30 T CA 0.742 62.829 62.100 -0.022 0.000 1.115 30 T CB 2.035 70.893 68.868 -0.017 0.000 0.939 30 T HN -0.714 7.480 8.240 -0.077 0.000 0.462 31 M N 0.139 119.751 119.600 0.020 0.000 2.066 31 M HA -0.256 4.258 4.480 0.057 0.000 0.259 31 M C 0.654 176.996 176.300 0.070 0.000 1.074 31 M CA 3.060 58.403 55.300 0.072 0.000 1.114 31 M CB 0.421 33.126 32.600 0.176 0.000 1.306 31 M HN -0.097 8.095 8.290 -0.003 0.096 0.411 32 S N -1.342 114.403 115.700 0.075 0.000 2.561 32 S HA -0.197 4.325 4.470 0.088 0.000 0.294 32 S C -0.823 173.793 174.600 0.026 0.000 1.294 32 S CA -1.013 57.222 58.200 0.059 0.000 1.055 32 S CB 0.823 64.040 63.200 0.030 0.000 0.819 32 S HN -0.328 8.022 8.310 0.067 0.000 0.503 33 P HA 0.068 4.495 4.420 0.012 0.000 0.226 33 P C -1.234 176.067 177.300 0.001 0.000 1.153 33 P CA 0.628 63.735 63.100 0.012 0.000 0.777 33 P CB 0.228 31.936 31.700 0.013 0.000 0.794 34 N N -2.619 116.079 118.700 -0.004 0.000 2.367 34 N HA 0.282 5.015 4.740 -0.011 0.000 0.278 34 N C -1.984 173.514 175.510 -0.020 0.000 1.117 34 N CA -2.581 50.462 53.050 -0.012 0.000 0.867 34 N CB 2.678 41.157 38.487 -0.013 0.000 1.649 34 N HN -0.914 7.410 8.380 -0.001 0.055 0.479 35 P HA 0.051 4.448 4.420 -0.038 0.000 0.215 35 P C 0.615 177.896 177.300 -0.032 0.000 1.157 35 P CA 1.734 64.815 63.100 -0.031 0.000 0.859 35 P CB 0.734 32.417 31.700 -0.027 0.000 0.786 36 D N -0.670 119.715 120.400 -0.026 0.000 2.126 36 D HA -0.234 4.391 4.640 -0.025 0.000 0.190 36 D C 2.433 178.714 176.300 -0.032 0.000 1.001 36 D CA 3.195 57.179 54.000 -0.026 0.000 0.841 36 D CB -0.528 40.259 40.800 -0.021 0.000 0.949 36 D HN 0.146 8.502 8.370 -0.023 0.000 0.446 37 A N -2.338 120.462 122.820 -0.034 0.000 2.119 37 A HA -0.102 4.190 4.320 -0.047 0.000 0.217 37 A C 1.656 179.208 177.584 -0.055 0.000 1.153 37 A CA 2.062 54.072 52.037 -0.045 0.000 0.692 37 A CB -0.881 18.093 19.000 -0.044 0.000 0.799 37 A HN 0.230 8.362 8.150 -0.029 0.000 0.458 38 A N -0.405 122.387 122.820 -0.047 0.000 1.969 38 A HA -0.255 4.174 4.320 -0.048 -0.138 0.218 38 A C 2.256 179.804 177.584 -0.060 0.000 1.169 38 A CA 2.247 54.251 52.037 -0.054 0.000 0.635 38 A CB -0.772 18.192 19.000 -0.061 0.000 0.810 38 A HN -0.515 7.418 8.150 -0.040 0.193 0.445 39 E N -2.644 117.526 120.200 -0.049 0.000 2.130 39 E HA -0.365 3.960 4.350 -0.041 0.000 0.196 39 E C 1.114 177.695 176.600 -0.033 0.000 0.998 39 E CA 2.872 59.248 56.400 -0.039 0.000 0.806 39 E CB -0.523 29.159 29.700 -0.030 0.000 0.738 39 E HN -0.543 7.767 8.360 -0.045 0.023 0.459 40 E N -4.346 115.827 120.200 -0.045 0.000 2.268 40 E HA -0.182 4.151 4.350 -0.028 0.000 0.195 40 E C 0.508 177.085 176.600 -0.038 0.000 0.995 40 E CA 1.086 57.457 56.400 -0.048 0.000 0.836 40 E CB 0.314 29.964 29.700 -0.084 0.000 0.763 40 E HN -0.616 7.697 8.360 -0.053 0.015 0.491 41 E N -1.232 118.947 120.200 -0.035 0.000 2.349 41 E HA -0.076 4.417 4.350 0.063 -0.105 0.262 41 E C -0.163 176.476 176.600 0.066 0.000 1.088 41 E CA -0.122 56.303 56.400 0.041 0.000 0.899 41 E CB 1.251 30.995 29.700 0.073 0.000 1.044 41 E HN -0.234 7.917 8.360 -0.051 0.178 0.420 42 L N 2.637 123.977 121.223 0.195 0.000 2.316 42 L HA 0.551 4.942 4.340 0.086 0.000 0.280 42 L C -2.906 174.051 176.870 0.146 0.000 1.006 42 L CA -3.672 51.282 54.840 0.190 0.000 0.836 42 L CB 2.647 44.881 42.059 0.293 0.000 1.221 42 L HN 0.536 8.894 8.230 0.349 0.082 0.418 43 P HA -0.010 3.906 4.420 -0.841 0.000 0.272 43 P C -1.616 175.653 177.300 -0.051 0.000 1.230 43 P CA -0.402 62.474 63.100 -0.374 0.000 0.788 43 P CB 0.663 32.182 31.700 -0.302 0.000 0.949 44 F N -6.011 114.007 119.950 0.113 0.000 2.704 44 F HA 0.281 4.856 4.527 0.080 0.000 0.312 44 F C -2.504 173.377 175.800 0.135 0.000 1.108 44 F CA -1.926 56.148 58.000 0.123 0.000 1.005 44 F CB 1.162 40.252 39.000 0.150 0.000 1.277 44 F HN -0.482 7.498 8.300 -0.533 0.000 0.445 45 K N 0.076 120.666 120.400 0.316 0.000 2.090 45 K HA 0.198 4.641 4.320 0.206 0.000 0.250 45 K C -0.555 176.194 176.600 0.248 0.000 1.004 45 K CA -2.105 54.318 56.287 0.228 0.000 0.919 45 K CB 1.037 33.616 32.500 0.131 0.000 1.045 45 K HN -0.055 8.552 8.250 0.272 -0.193 0.471 46 E N 2.502 122.806 120.200 0.174 0.000 2.415 46 E HA -0.601 3.928 4.350 0.104 -0.116 0.263 46 E C 0.617 177.242 176.600 0.042 0.000 0.995 46 E CA 1.728 58.182 56.400 0.091 0.000 0.915 46 E CB -0.386 29.334 29.700 0.033 0.000 0.951 46 E HN 0.245 8.700 8.360 0.159 0.000 0.449 47 G N 6.317 115.116 108.800 -0.001 0.000 2.176 47 G HA2 -0.534 3.397 3.960 -0.047 0.000 0.253 47 G HA3 -0.534 3.419 3.960 -0.012 0.000 0.253 47 G C -1.269 173.630 174.900 -0.001 0.000 0.979 47 G CA -0.216 44.873 45.100 -0.018 0.000 0.641 47 G HN 0.662 8.815 8.290 -0.023 0.123 0.530 48 Q N 0.252 120.070 119.800 0.030 0.000 2.259 48 Q HA 0.137 4.495 4.340 0.030 0.000 0.249 48 Q C -0.695 175.293 176.000 -0.020 0.000 0.914 48 Q CA -0.983 54.842 55.803 0.036 0.000 0.904 48 Q CB 1.390 30.198 28.738 0.116 0.000 1.213 48 Q HN -0.456 7.783 8.270 0.060 0.068 0.428 49 I N 3.700 124.260 120.570 -0.016 0.000 2.440 49 I HA 0.178 4.471 4.170 -0.057 -0.157 0.294 49 I C -0.437 175.655 176.117 -0.041 0.000 0.995 49 I CA -1.272 60.005 61.300 -0.038 0.000 1.306 49 I CB 0.800 38.783 38.000 -0.028 0.000 1.407 49 I HN 0.302 8.514 8.210 0.003 0.000 0.501 50 I N 4.423 124.953 120.570 -0.066 0.000 2.476 50 I HA 0.144 4.294 4.170 -0.034 0.000 0.281 50 I C -0.974 175.077 176.117 -0.110 0.000 1.040 50 I CA -1.149 60.106 61.300 -0.075 0.000 1.094 50 I CB 2.253 40.172 38.000 -0.135 0.000 1.219 50 I HN -0.022 8.154 8.210 -0.057 0.000 0.450 51 K N 7.643 127.962 120.400 -0.134 0.000 2.062 51 K HA -0.138 4.008 4.320 -0.290 0.000 0.251 51 K C -0.228 176.047 176.600 -0.541 0.000 1.113 51 K CA 0.469 56.564 56.287 -0.321 0.000 1.096 51 K CB -1.216 31.118 32.500 -0.277 0.000 1.099 51 K HN 0.293 8.501 8.250 -0.069 0.000 0.350 52 V N 5.732 125.380 119.914 -0.442 0.000 2.572 52 V HA -0.369 3.693 4.120 -0.278 -0.109 0.291 52 V C -1.600 174.188 176.094 -0.509 0.000 1.039 52 V CA 1.053 63.102 62.300 -0.418 0.000 1.055 52 V CB 0.492 32.002 31.823 -0.521 0.000 0.969 52 V HN 0.076 8.064 8.190 -0.317 0.012 0.482 53 Y N 6.741 127.009 120.300 -0.055 0.000 2.447 53 Y HA 0.116 4.647 4.550 -0.032 0.000 0.325 53 Y C -0.005 175.885 175.900 -0.016 0.000 0.976 53 Y CA -1.126 56.958 58.100 -0.028 0.000 1.280 53 Y CB 0.572 39.028 38.460 -0.006 0.000 1.104 53 Y HN 0.356 8.524 8.280 -0.003 0.110 0.486 54 G N 5.194 114.056 108.800 0.103 0.000 2.627 54 G HA2 -0.394 3.607 3.960 0.068 0.000 0.214 54 G HA3 -0.394 3.626 3.960 0.099 0.000 0.214 54 G C -2.458 172.475 174.900 0.056 0.000 1.331 54 G CA -0.739 44.408 45.100 0.078 0.000 0.891 54 G HN -0.219 8.113 8.290 0.070 0.000 0.539 55 D N -0.970 119.490 120.400 0.100 0.000 2.529 55 D HA 0.241 5.003 4.640 0.203 0.000 0.273 55 D C -0.344 176.094 176.300 0.231 0.000 1.197 55 D CA -1.326 52.781 54.000 0.178 0.000 1.070 55 D CB 1.504 42.387 40.800 0.138 0.000 1.134 55 D HN -0.117 8.307 8.370 0.090 0.000 0.590 56 K N -1.359 119.176 120.400 0.225 0.000 2.130 56 K HA 0.235 4.753 4.320 0.097 -0.141 0.268 56 K C -0.385 176.230 176.600 0.025 0.000 0.983 56 K CA -0.929 55.377 56.287 0.033 0.000 0.893 56 K CB 1.510 33.768 32.500 -0.403 0.000 1.066 56 K HN -0.085 8.331 8.250 0.277 0.000 0.450 57 D N 2.865 123.292 120.400 0.046 0.000 2.380 57 D HA -0.046 4.619 4.640 0.041 0.000 0.254 57 D C 1.795 178.115 176.300 0.032 0.000 1.288 57 D CA 0.548 54.575 54.000 0.044 0.000 1.008 57 D CB 0.885 41.717 40.800 0.052 0.000 1.099 57 D HN -0.209 8.202 8.370 0.069 0.000 0.537 58 A N 0.464 123.303 122.820 0.032 0.000 1.881 58 A HA -0.364 3.966 4.320 0.016 0.000 0.219 58 A C 1.004 178.610 177.584 0.037 0.000 1.215 58 A CA 3.116 55.168 52.037 0.026 0.000 0.648 58 A CB -0.371 18.644 19.000 0.025 0.000 0.832 58 A HN 0.311 8.480 8.150 0.031 0.000 0.455 59 D N -3.485 116.963 120.400 0.079 0.000 2.191 59 D HA -0.260 4.448 4.640 0.114 0.000 0.195 59 D C 0.776 177.145 176.300 0.115 0.000 1.003 59 D CA 1.867 55.959 54.000 0.154 0.000 0.867 59 D CB -0.108 40.852 40.800 0.266 0.000 0.926 59 D HN -0.044 8.370 8.370 0.073 0.000 0.450 60 G N -4.132 104.693 108.800 0.041 0.000 2.167 60 G HA2 -0.339 3.544 3.960 -0.211 0.000 0.194 60 G HA3 -0.339 3.488 3.960 -0.222 0.000 0.194 60 G C -1.542 173.121 174.900 -0.394 0.000 1.027 60 G CA -0.413 44.574 45.100 -0.188 0.000 0.717 60 G HN -0.229 7.972 8.290 0.074 0.134 0.501 61 F N -1.562 118.245 119.950 -0.238 0.000 2.436 61 F HA 0.487 4.982 4.527 -0.242 -0.114 0.340 61 F C -1.064 174.616 175.800 -0.200 0.000 1.113 61 F CA -1.270 56.609 58.000 -0.203 0.000 1.022 61 F CB 2.592 41.559 39.000 -0.055 0.000 1.128 61 F HN -0.878 7.525 8.300 0.172 0.000 0.466 62 Y N 3.156 123.486 120.300 0.049 0.000 2.404 62 Y HA 0.037 4.548 4.550 -0.066 0.000 0.344 62 Y C -0.441 175.461 175.900 0.003 0.000 0.995 62 Y CA -0.984 57.073 58.100 -0.073 0.000 1.201 62 Y CB 0.413 38.675 38.460 -0.331 0.000 1.151 62 Y HN 0.956 9.188 8.280 -0.080 0.000 0.517 63 R N 6.208 126.824 120.500 0.192 0.000 2.272 63 R HA 0.216 4.840 4.340 0.168 -0.184 0.334 63 R C -0.757 175.615 176.300 0.120 0.000 1.117 63 R CA -0.140 56.052 56.100 0.154 0.000 0.966 63 R CB 0.403 30.787 30.300 0.139 0.000 1.049 63 R HN 0.608 8.999 8.270 0.203 0.000 0.477 64 G N 3.725 112.586 108.800 0.103 0.000 2.630 64 G HA2 0.538 4.617 3.960 0.029 0.000 0.296 64 G HA3 0.538 4.469 3.960 -0.048 0.000 0.296 64 G C -3.371 171.599 174.900 0.118 0.000 1.285 64 G CA -1.297 43.829 45.100 0.043 0.000 0.958 64 G HN -0.259 8.112 8.290 0.135 0.000 0.479 65 E N -0.194 120.072 120.200 0.110 0.000 2.165 65 E HA 0.892 5.514 4.350 0.146 -0.185 0.266 65 E C -1.632 175.024 176.600 0.093 0.000 0.889 65 E CA -1.664 54.826 56.400 0.149 0.000 0.756 65 E CB 3.419 33.272 29.700 0.255 0.000 1.131 65 E HN 0.369 8.598 8.360 0.008 0.136 0.411 66 T N 6.461 121.076 114.554 0.101 0.000 2.916 66 T HA 0.372 4.761 4.350 0.065 0.000 0.298 66 T C -0.212 174.541 174.700 0.089 0.000 1.031 66 T CA -0.561 61.592 62.100 0.088 0.000 0.993 66 T CB 2.055 70.988 68.868 0.107 0.000 1.045 66 T HN 0.205 8.516 8.240 0.117 0.000 0.454 67 C N 8.708 128.050 119.300 0.071 0.000 4.167 67 C HA -0.420 4.071 4.460 0.052 0.000 0.302 67 C C -0.643 174.381 174.990 0.056 0.000 1.384 67 C CA 0.918 59.973 59.018 0.061 0.000 2.041 67 C CB -0.844 26.935 27.740 0.065 0.000 1.303 67 C HN 1.163 9.431 8.230 0.063 0.000 0.718 68 A N -5.358 117.497 122.820 0.059 0.000 2.826 68 A HA -0.359 3.996 4.320 0.058 0.000 0.274 68 A C -1.350 176.267 177.584 0.055 0.000 1.443 68 A CA 1.165 53.234 52.037 0.054 0.000 0.833 68 A CB -0.972 18.051 19.000 0.040 0.000 1.023 68 A HN 0.273 8.461 8.150 0.063 0.000 0.600 69 R N -2.421 118.121 120.500 0.069 0.000 2.803 69 R HA 0.258 4.631 4.340 0.055 0.000 0.276 69 R C -2.385 173.968 176.300 0.089 0.000 0.978 69 R CA -0.910 55.232 56.100 0.069 0.000 0.939 69 R CB 2.960 33.302 30.300 0.069 0.000 1.179 69 R HN -0.409 7.756 8.270 0.079 0.152 0.472 70 L N 1.745 123.015 121.223 0.079 0.000 2.385 70 L HA 0.551 5.103 4.340 0.118 -0.142 0.273 70 L C -0.912 176.011 176.870 0.088 0.000 0.990 70 L CA -1.281 53.615 54.840 0.093 0.000 0.821 70 L CB 3.492 45.596 42.059 0.074 0.000 1.279 70 L HN 0.253 8.520 8.230 0.062 0.000 0.412 71 G N 4.079 112.947 108.800 0.114 0.000 2.427 71 G HA2 0.360 4.364 3.960 0.074 0.000 0.306 71 G HA3 0.360 4.387 3.960 0.112 0.000 0.306 71 G C -2.843 172.147 174.900 0.151 0.000 1.280 71 G CA 0.270 45.436 45.100 0.110 0.000 0.837 71 G HN -0.265 8.105 8.290 0.133 0.000 0.482 72 L N -0.758 120.560 121.223 0.159 0.000 2.309 72 L HA 0.232 4.711 4.340 0.231 0.000 0.282 72 L C -1.324 175.817 176.870 0.452 0.000 1.036 72 L CA -0.585 54.395 54.840 0.233 0.000 0.806 72 L CB 2.025 44.109 42.059 0.042 0.000 1.220 72 L HN 0.124 8.272 8.230 0.117 0.152 0.429 73 I N 2.282 123.151 120.570 0.499 0.000 2.406 73 I HA 0.431 5.069 4.170 0.781 0.000 0.290 73 I C -2.287 174.037 176.117 0.345 0.000 0.999 73 I CA -3.667 57.961 61.300 0.546 0.000 1.124 73 I CB 3.040 41.227 38.000 0.311 0.000 1.289 73 I HN 0.566 8.900 8.210 0.397 0.113 0.441 74 P HA 0.235 3.872 4.420 -1.305 0.000 0.268 74 P C 0.275 177.439 177.300 -0.227 0.000 1.282 74 P CA -0.373 62.478 63.100 -0.415 0.000 0.880 74 P CB -0.264 31.253 31.700 -0.305 0.000 0.971 75 C N 4.908 123.992 119.300 -0.360 0.000 2.397 75 C HA -0.487 4.067 4.460 0.157 0.000 0.286 75 C C 0.155 175.131 174.990 -0.023 0.000 1.308 75 C CA 2.701 61.652 59.018 -0.111 0.000 1.805 75 C CB -0.648 26.884 27.740 -0.346 0.000 1.952 75 C HN 0.229 8.069 8.230 -0.650 0.000 0.518 76 N N -0.838 117.784 118.700 -0.130 0.000 2.135 76 N HA -0.183 4.542 4.740 -0.024 0.000 0.186 76 N C 1.120 176.664 175.510 0.057 0.000 1.027 76 N CA 2.398 55.416 53.050 -0.054 0.000 0.849 76 N CB -0.269 38.147 38.487 -0.119 0.000 1.002 76 N HN 0.005 8.154 8.380 -0.278 0.064 0.425 77 M N -1.484 118.160 119.600 0.075 0.000 2.074 77 M HA -0.192 4.481 4.480 0.322 0.000 0.258 77 M C 1.144 177.599 176.300 0.258 0.000 1.083 77 M CA 2.160 57.606 55.300 0.243 0.000 1.128 77 M CB 0.387 33.141 32.600 0.257 0.000 1.301 77 M HN -0.353 7.847 8.290 -0.013 0.082 0.417 78 V N -5.898 114.138 119.914 0.204 0.000 3.681 78 V HA -0.147 4.103 4.120 0.036 -0.109 0.298 78 V C -0.875 175.313 176.094 0.157 0.000 1.097 78 V CA -0.248 62.115 62.300 0.104 0.000 1.125 78 V CB 0.359 32.190 31.823 0.013 0.000 1.140 78 V HN -0.576 7.753 8.190 0.232 0.000 0.476 79 S N -1.132 114.621 115.700 0.089 0.000 2.615 79 S HA 0.208 4.719 4.470 0.069 0.000 0.269 79 S C -1.808 172.421 174.600 -0.618 0.000 1.161 79 S CA -1.599 56.555 58.200 -0.077 0.000 0.817 79 S CB 1.649 64.788 63.200 -0.101 0.000 1.131 79 S HN -0.243 8.093 8.310 0.042 0.000 0.467 80 E N 2.828 122.534 120.200 -0.824 0.000 2.283 80 E HA 0.008 3.042 4.350 -2.194 0.000 0.278 80 E C -0.611 175.636 176.600 -0.589 0.000 1.027 80 E CA -0.161 55.519 56.400 -1.200 0.000 0.843 80 E CB 0.688 29.908 29.700 -0.799 0.000 1.062 80 E HN 0.182 8.277 8.360 -0.442 0.000 0.401 81 I N 4.814 125.076 120.570 -0.513 0.000 2.612 81 I HA 0.067 4.090 4.170 -0.247 0.000 0.295 81 I C -0.074 175.917 176.117 -0.210 0.000 1.011 81 I CA -0.246 60.884 61.300 -0.284 0.000 1.326 81 I CB 0.736 38.607 38.000 -0.216 0.000 1.427 81 I HN -0.361 7.465 8.210 -0.641 0.000 0.537 82 Q N 4.055 123.766 119.800 -0.148 0.000 2.454 82 Q HA -0.108 4.165 4.340 -0.112 0.000 0.247 82 Q C -0.442 175.502 176.000 -0.093 0.000 1.028 82 Q CA -0.092 55.646 55.803 -0.109 0.000 0.910 82 Q CB 0.449 29.136 28.738 -0.084 0.000 1.276 82 Q HN -0.087 8.100 8.270 -0.139 0.000 0.489 83 A N 1.574 124.350 122.820 -0.074 0.000 2.477 83 A HA -0.026 4.257 4.320 -0.063 0.000 0.246 83 A C -0.325 177.230 177.584 -0.049 0.000 1.078 83 A CA 0.157 52.159 52.037 -0.059 0.000 0.770 83 A CB 0.169 19.141 19.000 -0.046 0.000 1.011 83 A HN 0.031 8.138 8.150 -0.070 0.000 0.494 84 D N 3.265 123.639 120.400 -0.044 0.000 2.162 84 D HA -0.178 4.439 4.640 -0.038 0.000 0.205 84 D C 0.306 176.589 176.300 -0.029 0.000 0.964 84 D CA 0.455 54.433 54.000 -0.036 0.000 0.847 84 D CB 0.199 40.978 40.800 -0.034 0.000 0.988 84 D HN 0.481 8.824 8.370 -0.045 0.000 0.480 85 D N -0.118 120.267 120.400 -0.026 0.000 2.319 85 D HA -0.245 4.385 4.640 -0.018 0.000 0.235 85 D C -0.471 175.817 176.300 -0.020 0.000 1.304 85 D CA 0.267 54.254 54.000 -0.020 0.000 0.894 85 D CB -0.168 40.621 40.800 -0.018 0.000 1.183 85 D HN -0.403 7.950 8.370 -0.028 0.000 0.472 86 E N -1.195 118.996 120.200 -0.016 0.000 2.608 86 E HA -0.308 4.033 4.350 -0.016 0.000 0.259 86 E C -0.272 176.317 176.600 -0.017 0.000 0.951 86 E CA 0.910 57.301 56.400 -0.016 0.000 0.945 86 E CB 0.125 29.818 29.700 -0.013 0.000 0.916 86 E HN 0.047 8.398 8.360 -0.015 0.000 0.477 87 E N 3.003 123.192 120.200 -0.018 0.000 2.345 87 E HA -0.027 4.310 4.350 -0.022 0.000 0.259 87 E C 0.782 177.372 176.600 -0.016 0.000 1.117 87 E CA -0.971 55.418 56.400 -0.019 0.000 0.913 87 E CB 0.988 30.676 29.700 -0.021 0.000 1.057 87 E HN -0.005 8.344 8.360 -0.018 0.000 0.432 88 M N 0.166 119.756 119.600 -0.016 0.000 2.162 88 M HA -0.103 4.369 4.480 -0.013 0.000 0.273 88 M C 0.036 176.329 176.300 -0.012 0.000 1.189 88 M CA 1.645 56.937 55.300 -0.014 0.000 1.132 88 M CB 0.696 33.287 32.600 -0.014 0.000 1.358 88 M HN 0.019 8.298 8.290 -0.019 0.000 0.430 89 M N -0.647 118.947 119.600 -0.010 0.000 2.069 89 M HA 0.259 4.733 4.480 -0.009 0.000 0.349 89 M C -1.237 175.058 176.300 -0.009 0.000 1.194 89 M CA -1.085 54.210 55.300 -0.009 0.000 1.081 89 M CB -1.312 31.284 32.600 -0.008 0.000 1.500 89 M HN -0.083 8.201 8.290 -0.010 0.000 0.438 90 D N 3.287 123.681 120.400 -0.009 0.000 2.163 90 D HA 0.042 4.677 4.640 -0.008 0.000 0.248 90 D C 0.171 176.466 176.300 -0.008 0.000 1.035 90 D CA -0.286 53.709 54.000 -0.009 0.000 0.872 90 D CB 0.701 41.495 40.800 -0.010 0.000 1.183 90 D HN 0.075 8.439 8.370 -0.010 0.000 0.445 91 Q N 0.438 120.234 119.800 -0.007 0.000 2.463 91 Q HA -0.262 4.075 4.340 -0.006 0.000 0.299 91 Q C -0.637 175.359 176.000 -0.006 0.000 1.353 91 Q CA 0.126 55.925 55.803 -0.006 0.000 0.828 91 Q CB -0.765 27.969 28.738 -0.006 0.000 1.157 91 Q HN 0.477 8.743 8.270 -0.007 0.000 0.436 92 S N -1.204 114.492 115.700 -0.005 0.000 2.673 92 S HA -0.201 4.266 4.470 -0.005 0.000 0.308 92 S C 0.890 175.487 174.600 -0.005 0.000 1.246 92 S CA 0.888 59.085 58.200 -0.005 0.000 1.077 92 S CB 0.478 63.675 63.200 -0.005 0.000 0.814 92 S HN -0.133 8.173 8.310 -0.006 0.000 0.503 93 G N 3.193 111.990 108.800 -0.004 0.000 2.497 93 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.228 93 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.228 93 G C -0.529 174.369 174.900 -0.004 0.000 1.190 93 G CA -1.035 44.062 45.100 -0.004 0.000 0.857 93 G HN 0.238 8.525 8.290 -0.005 0.000 0.526 94 P HA -0.055 4.363 4.420 -0.003 0.000 0.230 94 P C -0.554 176.744 177.300 -0.003 0.000 1.158 94 P CA -0.159 62.939 63.100 -0.003 0.000 0.769 94 P CB 0.458 32.156 31.700 -0.003 0.000 0.807 95 S N -0.987 114.711 115.700 -0.003 0.000 2.542 95 S HA -0.185 4.284 4.470 -0.002 0.000 0.287 95 S C -0.037 174.562 174.600 -0.002 0.000 1.315 95 S CA 0.694 58.892 58.200 -0.003 0.000 1.037 95 S CB 0.410 63.608 63.200 -0.003 0.000 0.822 95 S HN -0.494 7.755 8.310 -0.003 0.059 0.513 96 S N 1.249 116.948 115.700 -0.002 0.000 2.562 96 S HA 0.013 4.481 4.470 -0.002 0.000 0.275 96 S C 0.672 175.270 174.600 -0.002 0.000 1.281 96 S CA -0.293 57.906 58.200 -0.002 0.000 1.045 96 S CB 0.376 63.575 63.200 -0.002 0.000 0.962 96 S HN 0.082 8.391 8.310 -0.002 0.000 0.503 97 G N 0.000 108.799 108.800 -0.002 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 97 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 97 G HN 0.000 8.289 8.290 -0.002 0.000 0.925