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 2dnp_1_A DATA FIRST_RESID 70 DATA SEQUENCE GSSGSSGNTW KIFVGNVSAA CTSQELRSLF ERRGRVIECD VVKDYAFVHM DATA SEQUENCE EKEADAKAAI AQLNGKEVKG KRINVELSTK GQKKSGPSSG 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 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 70 G C 0.000 174.897 174.900 -0.005 0.000 0.946 70 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 71 S N 0.502 116.199 115.700 -0.005 0.000 2.587 71 S HA 0.016 4.478 4.470 -0.013 0.000 0.260 71 S C -0.461 174.128 174.600 -0.018 0.000 1.353 71 S CA -0.297 57.896 58.200 -0.011 0.000 0.995 71 S CB 0.753 63.948 63.200 -0.008 0.000 0.912 71 S HN -0.215 8.094 8.310 -0.002 0.000 0.568 72 S N -0.261 115.422 115.700 -0.028 0.000 2.552 72 S HA 0.021 4.476 4.470 -0.026 0.000 0.272 72 S C -1.570 173.003 174.600 -0.046 0.000 1.150 72 S CA 0.015 58.196 58.200 -0.032 0.000 0.849 72 S CB 0.985 64.168 63.200 -0.029 0.000 1.113 72 S HN 0.189 8.479 8.310 -0.034 0.000 0.458 73 G N 2.351 111.125 108.800 -0.043 0.000 2.975 73 G HA2 0.283 4.200 3.960 -0.072 0.000 0.299 73 G HA3 0.283 4.377 3.960 -0.052 -0.165 0.299 73 G C -0.024 174.849 174.900 -0.044 0.000 1.587 73 G CA 0.222 45.290 45.100 -0.054 0.000 1.052 73 G HN 0.043 8.313 8.290 -0.034 0.000 0.545 74 S N 1.264 116.936 115.700 -0.047 0.000 2.359 74 S HA -0.208 4.244 4.470 -0.031 0.000 0.224 74 S C 0.610 175.189 174.600 -0.034 0.000 1.035 74 S CA 1.728 59.905 58.200 -0.037 0.000 1.018 74 S CB 0.242 63.419 63.200 -0.038 0.000 0.876 74 S HN 0.088 8.364 8.310 -0.056 0.000 0.448 75 S N -2.762 112.913 115.700 -0.041 0.000 2.542 75 S HA 0.058 4.512 4.470 -0.027 0.000 0.276 75 S C -1.159 173.421 174.600 -0.034 0.000 1.148 75 S CA 0.375 58.556 58.200 -0.032 0.000 0.886 75 S CB 0.791 63.975 63.200 -0.027 0.000 1.109 75 S HN -0.685 7.594 8.310 -0.053 0.000 0.458 76 G N 5.761 114.553 108.800 -0.014 0.000 2.334 76 G HA2 -0.269 3.710 3.960 0.032 0.000 0.279 76 G HA3 -0.269 3.715 3.960 0.040 0.000 0.279 76 G C 0.027 174.913 174.900 -0.024 0.000 0.918 76 G CA 0.299 45.407 45.100 0.014 0.000 1.314 76 G HN 0.297 8.580 8.290 -0.012 0.000 0.463 77 N N 0.137 118.815 118.700 -0.037 0.000 2.037 77 N HA -0.340 4.325 4.740 -0.124 0.000 0.196 77 N C 0.656 176.095 175.510 -0.118 0.000 1.034 77 N CA 1.716 54.715 53.050 -0.085 0.000 0.861 77 N CB -0.322 38.133 38.487 -0.052 0.000 1.039 77 N HN 0.105 8.472 8.380 -0.022 0.000 0.427 78 T N 2.259 116.809 114.554 -0.007 0.000 2.854 78 T HA -0.308 4.081 4.350 0.064 0.000 0.336 78 T C -0.537 174.166 174.700 0.005 0.000 1.095 78 T CA 1.608 63.748 62.100 0.066 0.000 1.118 78 T CB 0.183 69.168 68.868 0.195 0.000 1.025 78 T HN -0.595 7.662 8.240 0.029 0.000 0.549 79 W N 1.242 122.554 121.300 0.018 0.000 1.975 79 W HA -0.192 4.444 4.660 -0.040 0.000 0.359 79 W C -0.352 176.036 176.519 -0.218 0.000 1.363 79 W CA 1.069 58.385 57.345 -0.050 0.000 1.376 79 W CB 0.877 30.326 29.460 -0.020 0.000 1.231 79 W HN -0.093 8.323 8.180 0.394 0.000 0.641 80 K N -1.917 118.534 120.400 0.084 0.000 2.581 80 K HA 0.431 4.609 4.320 -0.492 -0.152 0.249 80 K C -1.568 175.059 176.600 0.045 0.000 0.966 80 K CA -0.324 55.858 56.287 -0.175 0.000 0.811 80 K CB 3.462 35.847 32.500 -0.192 0.000 1.223 80 K HN 0.239 8.693 8.250 0.341 0.000 0.438 81 I N 3.554 124.106 120.570 -0.030 0.000 2.410 81 I HA 0.250 4.464 4.170 0.074 0.000 0.286 81 I C -1.459 174.595 176.117 -0.105 0.000 1.009 81 I CA -0.896 60.394 61.300 -0.016 0.000 1.111 81 I CB 2.564 40.528 38.000 -0.059 0.000 1.262 81 I HN 0.910 8.946 8.210 -0.108 0.109 0.443 82 F N 10.098 129.900 119.950 -0.247 0.000 2.438 82 F HA 0.428 4.618 4.527 -0.876 -0.189 0.356 82 F C -2.113 173.569 175.800 -0.197 0.000 1.099 82 F CA -1.718 56.004 58.000 -0.464 0.000 1.185 82 F CB 1.795 40.542 39.000 -0.421 0.000 1.115 82 F HN 0.320 8.704 8.300 0.139 0.000 0.526 83 V N 9.452 128.964 119.914 -0.671 0.000 2.378 83 V HA 0.562 4.862 4.120 -0.002 -0.182 0.288 83 V C -0.497 175.318 176.094 -0.464 0.000 1.016 83 V CA -1.821 60.306 62.300 -0.289 0.000 0.840 83 V CB 1.256 33.043 31.823 -0.060 0.000 0.994 83 V HN 0.001 7.466 8.190 -1.030 0.107 0.431 84 G N 4.887 113.643 108.800 -0.074 0.000 2.601 84 G HA2 0.210 4.139 3.960 -0.052 0.000 0.317 84 G HA3 0.210 4.373 3.960 0.338 0.000 0.317 84 G C -1.622 173.321 174.900 0.071 0.000 1.246 84 G CA -2.059 43.084 45.100 0.072 0.000 1.012 84 G HN 0.740 8.994 8.290 0.128 0.113 0.494 85 N N -3.084 115.669 118.700 0.089 0.000 2.740 85 N HA -0.391 4.387 4.740 0.063 0.000 0.248 85 N C -1.074 174.453 175.510 0.029 0.000 1.062 85 N CA 0.619 53.704 53.050 0.059 0.000 0.704 85 N CB -0.370 38.151 38.487 0.057 0.000 0.968 85 N HN 0.269 8.724 8.380 0.126 0.000 0.547 86 V N -0.388 119.534 119.914 0.013 0.000 2.405 86 V HA -0.061 4.058 4.120 -0.002 0.000 0.264 86 V C -0.139 175.954 176.094 -0.002 0.000 1.048 86 V CA 0.182 62.479 62.300 -0.005 0.000 0.966 86 V CB 0.096 31.899 31.823 -0.033 0.000 1.015 86 V HN -0.758 7.436 8.190 0.018 0.007 0.477 87 S N 6.910 122.610 115.700 0.000 0.000 2.553 87 S HA -0.232 4.241 4.470 0.005 0.000 0.293 87 S C 1.088 175.685 174.600 -0.004 0.000 1.296 87 S CA 0.948 59.148 58.200 0.000 0.000 1.046 87 S CB 0.980 64.179 63.200 -0.001 0.000 0.810 87 S HN 0.273 8.583 8.310 0.000 0.000 0.505 88 A N 5.269 128.088 122.820 -0.002 0.000 1.968 88 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 88 A C -0.136 177.444 177.584 -0.007 0.000 1.169 88 A CA 1.852 53.886 52.037 -0.005 0.000 0.638 88 A CB -0.108 18.892 19.000 -0.000 0.000 0.812 88 A HN 0.607 8.758 8.150 0.002 0.000 0.446 89 A N -3.000 119.817 122.820 -0.004 0.000 2.476 89 A HA 0.165 4.481 4.320 -0.005 0.000 0.263 89 A C -0.914 176.667 177.584 -0.005 0.000 1.342 89 A CA -1.019 51.015 52.037 -0.005 0.000 0.926 89 A CB -0.689 18.309 19.000 -0.003 0.000 1.019 89 A HN -0.027 8.121 8.150 -0.003 0.000 0.515 90 C N -0.136 119.159 119.300 -0.007 0.000 2.319 90 C HA 0.231 4.689 4.460 -0.004 0.000 0.335 90 C C -0.444 174.542 174.990 -0.007 0.000 1.274 90 C CA -0.328 58.686 59.018 -0.006 0.000 1.806 90 C CB 1.924 29.661 27.740 -0.006 0.000 2.329 90 C HN -0.530 7.580 8.230 -0.009 0.115 0.524 91 T N 3.827 118.379 114.554 -0.002 0.000 2.867 91 T HA 0.297 4.644 4.350 -0.006 0.000 0.282 91 T C 1.061 175.764 174.700 0.005 0.000 1.000 91 T CA -1.846 60.253 62.100 -0.002 0.000 1.042 91 T CB 2.212 71.080 68.868 -0.000 0.000 0.973 91 T HN -0.016 8.223 8.240 -0.001 0.000 0.465 92 S N 6.020 121.721 115.700 0.003 0.000 2.378 92 S HA -0.594 3.885 4.470 0.015 0.000 0.229 92 S C 1.765 176.381 174.600 0.027 0.000 1.052 92 S CA 3.904 62.111 58.200 0.012 0.000 1.084 92 S CB -0.716 62.486 63.200 0.004 0.000 0.950 92 S HN 0.636 8.944 8.310 -0.004 0.000 0.440 93 Q N 0.426 120.238 119.800 0.020 0.000 2.224 93 Q HA -0.361 3.997 4.340 0.028 0.000 0.213 93 Q C 2.426 178.446 176.000 0.032 0.000 0.998 93 Q CA 3.308 59.126 55.803 0.024 0.000 0.895 93 Q CB -0.433 28.314 28.738 0.015 0.000 0.926 93 Q HN 0.340 8.617 8.270 0.012 0.000 0.417 94 E N -0.305 119.911 120.200 0.026 0.000 2.023 94 E HA -0.314 4.046 4.350 0.016 0.000 0.196 94 E C 2.096 178.723 176.600 0.045 0.000 1.003 94 E CA 3.100 59.514 56.400 0.024 0.000 0.809 94 E CB -0.583 29.124 29.700 0.012 0.000 0.755 94 E HN -0.261 7.981 8.360 0.019 0.129 0.449 95 L N -0.727 120.538 121.223 0.071 0.000 1.990 95 L HA -0.412 4.001 4.340 0.121 0.000 0.213 95 L C 1.612 178.630 176.870 0.247 0.000 1.072 95 L CA 3.587 58.519 54.840 0.153 0.000 0.755 95 L CB -0.374 41.784 42.059 0.164 0.000 0.889 95 L HN -0.777 7.486 8.230 0.054 0.000 0.432 96 R N -1.779 118.825 120.500 0.174 0.000 2.094 96 R HA -0.503 3.972 4.340 0.225 0.000 0.239 96 R C 2.392 178.783 176.300 0.152 0.000 1.137 96 R CA 3.594 59.796 56.100 0.170 0.000 0.943 96 R CB -0.193 30.161 30.300 0.089 0.000 0.850 96 R HN -0.045 8.295 8.270 0.117 0.000 0.433 97 S N 0.272 116.024 115.700 0.087 0.000 2.372 97 S HA -0.395 4.105 4.470 0.050 0.000 0.227 97 S C 2.111 176.733 174.600 0.038 0.000 1.044 97 S CA 4.212 62.443 58.200 0.052 0.000 1.050 97 S CB -0.334 62.882 63.200 0.026 0.000 0.901 97 S HN -0.084 8.270 8.310 0.073 0.000 0.447 98 L N 0.771 122.001 121.223 0.012 0.000 1.955 98 L HA -0.454 3.833 4.340 -0.088 0.000 0.213 98 L C 1.835 178.644 176.870 -0.102 0.000 1.072 98 L CA 3.365 58.148 54.840 -0.095 0.000 0.755 98 L CB -0.132 41.800 42.059 -0.211 0.000 0.888 98 L HN -0.488 7.760 8.230 0.031 0.000 0.432 99 F N -3.632 116.318 119.950 -0.001 0.000 2.250 99 F HA -0.406 4.117 4.527 -0.007 0.000 0.301 99 F C 2.721 178.523 175.800 0.004 0.000 1.077 99 F CA 3.369 61.370 58.000 0.002 0.000 1.348 99 F CB -0.743 38.267 39.000 0.015 0.000 1.040 99 F HN -0.434 7.948 8.300 0.138 0.000 0.509 100 E N -0.015 120.286 120.200 0.167 0.000 2.046 100 E HA -0.167 4.405 4.350 0.110 -0.156 0.190 100 E C 3.135 179.767 176.600 0.053 0.000 0.982 100 E CA 2.588 59.048 56.400 0.100 0.000 0.800 100 E CB -0.271 29.476 29.700 0.077 0.000 0.756 100 E HN 0.234 8.550 8.360 0.165 0.143 0.449 101 R N -0.531 119.985 120.500 0.026 0.000 2.120 101 R HA -0.255 4.089 4.340 0.008 0.000 0.234 101 R C 2.546 178.843 176.300 -0.005 0.000 1.123 101 R CA 2.614 58.715 56.100 0.002 0.000 0.975 101 R CB 0.031 30.321 30.300 -0.016 0.000 0.866 101 R HN 0.167 8.451 8.270 0.024 0.000 0.446 102 R N -3.791 116.703 120.500 -0.011 0.000 2.236 102 R HA -0.140 4.182 4.340 -0.029 0.000 0.208 102 R C -0.702 175.603 176.300 0.008 0.000 1.036 102 R CA 0.831 56.919 56.100 -0.019 0.000 1.001 102 R CB 0.524 30.793 30.300 -0.051 0.000 0.896 102 R HN -0.454 7.790 8.270 -0.009 0.020 0.464 103 G N -5.757 103.064 108.800 0.034 0.000 2.317 103 G HA2 -0.044 3.930 3.960 0.023 0.000 0.293 103 G HA3 -0.044 3.935 3.960 0.031 0.000 0.293 103 G C -2.869 172.065 174.900 0.057 0.000 1.287 103 G CA -0.557 44.565 45.100 0.037 0.000 0.850 103 G HN -0.650 7.492 8.290 0.046 0.176 0.515 104 R N 0.476 121.007 120.500 0.051 0.000 2.537 104 R HA -0.089 4.284 4.340 0.055 0.000 0.280 104 R C -0.833 175.514 176.300 0.079 0.000 1.058 104 R CA 0.232 56.368 56.100 0.059 0.000 1.057 104 R CB 0.652 30.984 30.300 0.053 0.000 0.973 104 R HN 0.104 8.398 8.270 0.039 0.000 0.438 105 V N 5.922 125.883 119.914 0.079 0.000 2.419 105 V HA 0.186 4.360 4.120 0.091 0.000 0.287 105 V C -0.742 175.392 176.094 0.067 0.000 1.017 105 V CA -1.388 60.963 62.300 0.084 0.000 0.844 105 V CB 0.938 32.821 31.823 0.099 0.000 1.011 105 V HN 0.138 8.369 8.190 0.068 0.000 0.429 106 I N 7.051 127.666 120.570 0.075 0.000 2.162 106 I HA -0.275 3.922 4.170 0.045 0.000 0.238 106 I C 0.306 176.439 176.117 0.027 0.000 1.076 106 I CA 3.280 64.613 61.300 0.056 0.000 1.353 106 I CB 0.515 38.558 38.000 0.072 0.000 1.063 106 I HN -0.167 8.102 8.210 0.098 0.000 0.408 107 E N -2.740 117.475 120.200 0.026 0.000 2.238 107 E HA 0.267 4.591 4.350 -0.043 0.000 0.267 107 E C -2.203 174.390 176.600 -0.012 0.000 0.887 107 E CA -1.176 55.197 56.400 -0.046 0.000 0.769 107 E CB 3.225 32.801 29.700 -0.207 0.000 1.187 107 E HN -0.470 7.939 8.360 0.081 0.000 0.416 108 C N 4.261 123.547 119.300 -0.024 0.000 2.789 108 C HA 0.508 4.974 4.460 0.010 0.000 0.367 108 C C -1.806 173.184 174.990 0.001 0.000 1.062 108 C CA -1.275 57.743 59.018 -0.001 0.000 1.297 108 C CB 0.392 28.140 27.740 0.014 0.000 1.794 108 C HN 0.540 8.746 8.230 -0.039 0.000 0.474 109 D N 7.564 127.979 120.400 0.024 0.000 2.419 109 D HA 0.354 4.994 4.640 -0.001 0.000 0.234 109 D C -1.690 174.628 176.300 0.030 0.000 1.014 109 D CA -0.809 53.203 54.000 0.020 0.000 0.919 109 D CB 3.749 44.557 40.800 0.014 0.000 1.366 109 D HN 0.470 8.880 8.370 0.066 0.000 0.490 110 V N 0.923 120.832 119.914 -0.009 0.000 2.540 110 V HA 0.160 4.247 4.120 -0.054 0.000 0.302 110 V C -0.671 175.354 176.094 -0.115 0.000 1.035 110 V CA -1.309 60.959 62.300 -0.053 0.000 0.873 110 V CB 1.910 33.702 31.823 -0.051 0.000 0.992 110 V HN 0.135 8.315 8.190 -0.017 0.000 0.428 111 V N 5.728 125.495 119.914 -0.245 0.000 3.211 111 V HA 0.117 4.064 4.120 -0.289 0.000 0.319 111 V C -0.028 175.798 176.094 -0.446 0.000 1.096 111 V CA -2.128 59.895 62.300 -0.462 0.000 1.029 111 V CB 1.363 32.520 31.823 -1.110 0.000 1.137 111 V HN 0.496 8.441 8.190 -0.253 0.093 0.453 112 K N 0.375 120.527 120.400 -0.413 0.000 1.988 112 K HA -0.340 3.901 4.320 -0.132 0.000 0.231 112 K C 0.352 176.852 176.600 -0.167 0.000 1.044 112 K CA 3.368 59.530 56.287 -0.208 0.000 1.013 112 K CB -0.185 32.256 32.500 -0.099 0.000 0.736 112 K HN 0.362 8.354 8.250 -0.429 0.000 0.446 113 D N -6.524 113.793 120.400 -0.139 0.000 2.431 113 D HA 0.168 4.793 4.640 -0.024 0.000 0.227 113 D C 0.102 176.390 176.300 -0.020 0.000 1.030 113 D CA 1.499 55.496 54.000 -0.005 0.000 0.897 113 D CB 1.188 42.066 40.800 0.129 0.000 1.058 113 D HN 0.020 8.288 8.370 -0.171 0.000 0.500 114 Y N -3.034 117.207 120.300 -0.098 0.000 2.496 114 Y HA 0.938 5.411 4.550 -0.377 -0.149 0.325 114 Y C -1.414 174.296 175.900 -0.317 0.000 1.271 114 Y CA -2.545 55.348 58.100 -0.345 0.000 1.368 114 Y CB 1.634 39.760 38.460 -0.557 0.000 1.415 114 Y HN -0.708 7.362 8.280 -0.351 0.000 0.527 115 A N -2.664 119.910 122.820 -0.411 0.000 2.564 115 A HA 0.693 5.018 4.320 -0.133 -0.084 0.288 115 A C -2.343 175.025 177.584 -0.361 0.000 1.164 115 A CA -1.061 50.826 52.037 -0.250 0.000 0.712 115 A CB 3.399 22.304 19.000 -0.157 0.000 1.303 115 A HN 0.296 7.913 8.150 -0.750 0.083 0.418 116 F N -1.758 118.157 119.950 -0.059 0.000 2.831 116 F HA 0.405 5.099 4.527 -0.017 -0.178 0.346 116 F C -1.723 174.092 175.800 0.025 0.000 1.224 116 F CA -0.238 57.773 58.000 0.019 0.000 1.048 116 F CB 4.256 43.351 39.000 0.158 0.000 1.339 116 F HN 0.330 8.695 8.300 0.108 0.000 0.514 117 V N 3.715 123.614 119.914 -0.025 0.000 2.417 117 V HA 0.296 4.419 4.120 0.004 0.000 0.291 117 V C -1.309 174.786 176.094 0.001 0.000 1.024 117 V CA -1.299 60.899 62.300 -0.170 0.000 0.861 117 V CB 1.837 33.054 31.823 -1.009 0.000 0.985 117 V HN 0.581 8.669 8.190 -0.170 0.000 0.436 118 H N 7.611 126.645 119.070 -0.060 0.000 2.504 118 H HA 0.437 5.129 4.556 0.103 -0.074 0.322 118 H C -1.072 174.290 175.328 0.056 0.000 1.055 118 H CA -1.485 54.591 56.048 0.047 0.000 1.231 118 H CB 1.775 31.575 29.762 0.065 0.000 1.417 118 H HN 0.845 9.183 8.280 0.281 0.110 0.472 119 M N 3.155 122.882 119.600 0.211 0.000 2.705 119 M HA 0.214 4.778 4.480 0.139 0.000 0.311 119 M C -0.989 175.474 176.300 0.271 0.000 1.214 119 M CA -0.519 54.884 55.300 0.170 0.000 0.920 119 M CB 3.716 36.360 32.600 0.073 0.000 1.687 119 M HN 0.563 9.001 8.290 0.246 0.000 0.481 120 E N 2.199 122.518 120.200 0.198 0.000 2.057 120 E HA -0.136 4.391 4.350 0.294 0.000 0.191 120 E C -0.690 176.058 176.600 0.246 0.000 0.959 120 E CA 0.970 57.510 56.400 0.232 0.000 0.828 120 E CB 0.481 30.264 29.700 0.139 0.000 0.800 120 E HN 0.175 8.615 8.360 0.134 0.000 0.460 121 K N 0.183 120.646 120.400 0.105 0.000 2.402 121 K HA -0.043 4.337 4.320 0.100 0.000 0.285 121 K C 1.324 177.846 176.600 -0.130 0.000 1.054 121 K CA -0.316 55.996 56.287 0.042 0.000 1.001 121 K CB -0.237 32.271 32.500 0.013 0.000 0.946 121 K HN -0.052 8.247 8.250 0.082 0.000 0.473 122 E N 7.628 127.742 120.200 -0.143 0.000 2.031 122 E HA -0.385 3.067 4.350 -1.496 0.000 0.193 122 E C 1.567 177.908 176.600 -0.433 0.000 0.994 122 E CA 3.551 59.588 56.400 -0.606 0.000 0.800 122 E CB 0.013 29.629 29.700 -0.141 0.000 0.752 122 E HN 0.667 9.083 8.360 0.094 0.000 0.447 123 A N -1.892 120.815 122.820 -0.188 0.000 1.884 123 A HA -0.351 3.892 4.320 -0.130 0.000 0.219 123 A C 2.080 179.581 177.584 -0.140 0.000 1.197 123 A CA 3.361 55.319 52.037 -0.131 0.000 0.637 123 A CB -0.970 17.994 19.000 -0.060 0.000 0.827 123 A HN 0.003 8.091 8.150 -0.103 0.000 0.450 124 D N -1.912 118.417 120.400 -0.119 0.000 2.144 124 D HA -0.362 4.241 4.640 -0.062 0.000 0.199 124 D C 1.866 178.103 176.300 -0.105 0.000 0.984 124 D CA 3.097 57.047 54.000 -0.083 0.000 0.834 124 D CB -1.008 39.768 40.800 -0.041 0.000 0.955 124 D HN -0.371 7.936 8.370 -0.105 0.000 0.465 125 A N 1.137 123.829 122.820 -0.214 0.000 1.849 125 A HA -0.344 3.926 4.320 -0.084 0.000 0.217 125 A C 2.271 179.759 177.584 -0.160 0.000 1.202 125 A CA 3.005 54.899 52.037 -0.237 0.000 0.629 125 A CB -0.510 18.120 19.000 -0.616 0.000 0.834 125 A HN -0.300 7.571 8.150 -0.289 0.105 0.447 126 K N -1.324 118.934 120.400 -0.237 0.000 2.009 126 K HA -0.410 3.846 4.320 -0.107 0.000 0.210 126 K C 2.273 178.826 176.600 -0.078 0.000 1.049 126 K CA 3.047 59.250 56.287 -0.139 0.000 0.929 126 K CB -0.422 31.989 32.500 -0.147 0.000 0.714 126 K HN -0.510 7.525 8.250 -0.358 0.000 0.440 127 A N -1.674 121.097 122.820 -0.082 0.000 1.915 127 A HA -0.379 3.910 4.320 -0.052 0.000 0.220 127 A C 2.071 179.623 177.584 -0.053 0.000 1.198 127 A CA 2.987 54.989 52.037 -0.058 0.000 0.647 127 A CB -0.989 17.978 19.000 -0.055 0.000 0.825 127 A HN -0.436 7.650 8.150 -0.106 0.000 0.456 128 A N -1.894 120.899 122.820 -0.045 0.000 1.845 128 A HA -0.391 3.870 4.320 -0.098 0.000 0.215 128 A C 1.875 179.415 177.584 -0.073 0.000 1.195 128 A CA 2.964 54.961 52.037 -0.067 0.000 0.616 128 A CB -0.314 18.676 19.000 -0.016 0.000 0.832 128 A HN -0.332 7.790 8.150 -0.039 0.004 0.443 129 I N -2.162 118.409 120.570 0.002 0.000 2.290 129 I HA -0.612 3.583 4.170 0.043 0.000 0.253 129 I C 2.342 178.449 176.117 -0.017 0.000 1.112 129 I CA 3.464 64.778 61.300 0.023 0.000 1.377 129 I CB -0.720 37.310 38.000 0.051 0.000 1.060 129 I HN -0.415 7.815 8.210 0.033 0.000 0.428 130 A N -0.675 122.126 122.820 -0.031 0.000 1.874 130 A HA -0.246 4.061 4.320 -0.022 0.000 0.214 130 A C 1.142 178.699 177.584 -0.045 0.000 1.189 130 A CA 2.674 54.691 52.037 -0.033 0.000 0.615 130 A CB -0.520 18.460 19.000 -0.032 0.000 0.830 130 A HN -0.356 7.636 8.150 -0.035 0.137 0.443 131 Q N -3.320 116.442 119.800 -0.063 0.000 2.444 131 Q HA -0.001 4.304 4.340 -0.058 0.000 0.206 131 Q C 0.891 176.830 176.000 -0.101 0.000 0.948 131 Q CA 0.899 56.658 55.803 -0.074 0.000 0.946 131 Q CB -0.102 28.590 28.738 -0.076 0.000 1.027 131 Q HN -0.388 7.764 8.270 -0.066 0.078 0.513 132 L N -2.560 118.592 121.223 -0.119 0.000 2.515 132 L HA 0.069 4.312 4.340 -0.161 0.000 0.202 132 L C -0.190 176.631 176.870 -0.083 0.000 1.056 132 L CA 0.269 55.016 54.840 -0.156 0.000 0.847 132 L CB 1.108 42.989 42.059 -0.296 0.000 1.131 132 L HN 0.193 8.175 8.230 -0.098 0.190 0.484 133 N N -0.510 118.164 118.700 -0.043 0.000 2.348 133 N HA -0.414 4.417 4.740 0.012 -0.084 0.286 133 N C 0.734 176.237 175.510 -0.012 0.000 1.371 133 N CA 2.065 55.111 53.050 -0.006 0.000 0.966 133 N CB -0.907 37.585 38.487 0.008 0.000 1.356 133 N HN -0.199 8.018 8.380 -0.045 0.136 0.490 134 G N 5.680 114.475 108.800 -0.009 0.000 2.376 134 G HA2 -0.380 3.581 3.960 0.000 0.000 0.208 134 G HA3 -0.380 3.574 3.960 -0.010 0.000 0.208 134 G C -0.955 173.934 174.900 -0.019 0.000 1.032 134 G CA -0.392 44.703 45.100 -0.009 0.000 0.641 134 G HN 0.385 8.673 8.290 -0.004 0.000 0.503 135 K N 3.164 123.543 120.400 -0.036 0.000 2.472 135 K HA -0.378 3.918 4.320 -0.039 0.000 0.269 135 K C -0.809 175.772 176.600 -0.033 0.000 1.056 135 K CA 0.753 57.014 56.287 -0.044 0.000 1.158 135 K CB 0.449 32.906 32.500 -0.071 0.000 0.821 135 K HN -0.150 7.893 8.250 -0.043 0.181 0.486 136 E N 5.236 125.420 120.200 -0.026 0.000 2.265 136 E HA -0.189 4.153 4.350 -0.014 0.000 0.272 136 E C -0.944 175.643 176.600 -0.021 0.000 1.067 136 E CA 0.600 56.988 56.400 -0.019 0.000 0.900 136 E CB 0.247 29.938 29.700 -0.015 0.000 1.017 136 E HN 0.161 8.506 8.360 -0.026 0.000 0.431 137 V N 6.993 126.897 119.914 -0.018 0.000 2.531 137 V HA 0.184 4.292 4.120 -0.020 0.000 0.301 137 V C -0.589 175.499 176.094 -0.010 0.000 1.034 137 V CA -1.157 61.132 62.300 -0.018 0.000 0.865 137 V CB 2.405 34.216 31.823 -0.021 0.000 0.995 137 V HN 0.636 8.710 8.190 -0.013 0.109 0.424 138 K N 5.123 125.517 120.400 -0.010 0.000 3.016 138 K HA -0.339 3.977 4.320 -0.006 0.000 0.262 138 K C 0.081 176.679 176.600 -0.004 0.000 1.043 138 K CA 0.827 57.110 56.287 -0.006 0.000 0.761 138 K CB -2.037 30.460 32.500 -0.005 0.000 1.230 138 K HN 1.016 9.259 8.250 -0.012 0.000 0.485 139 G N -6.073 102.724 108.800 -0.005 0.000 2.304 139 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.252 139 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.252 139 G C -0.960 173.940 174.900 -0.001 0.000 1.014 139 G CA 0.067 45.165 45.100 -0.003 0.000 0.619 139 G HN 0.085 8.348 8.290 -0.007 0.023 0.525 140 K N 2.405 122.805 120.400 -0.000 0.000 2.213 140 K HA 0.187 4.510 4.320 0.005 0.000 0.270 140 K C -0.750 175.851 176.600 0.002 0.000 1.002 140 K CA -1.274 55.016 56.287 0.004 0.000 0.868 140 K CB 0.936 33.440 32.500 0.007 0.000 1.093 140 K HN 0.046 8.092 8.250 -0.002 0.203 0.454 141 R N 4.975 125.478 120.500 0.005 0.000 2.288 141 R HA -0.125 4.354 4.340 -0.004 -0.141 0.330 141 R C 0.168 176.475 176.300 0.012 0.000 1.069 141 R CA 0.114 56.217 56.100 0.003 0.000 0.941 141 R CB -0.494 29.809 30.300 0.004 0.000 0.998 141 R HN 0.451 8.725 8.270 0.007 0.000 0.452 142 I N 1.302 121.876 120.570 0.006 0.000 2.634 142 I HA -0.028 4.419 4.170 0.027 -0.260 0.284 142 I C -1.289 174.847 176.117 0.032 0.000 1.124 142 I CA -0.513 60.798 61.300 0.018 0.000 1.417 142 I CB 0.933 38.937 38.000 0.006 0.000 1.396 142 I HN -0.428 7.779 8.210 -0.005 0.000 0.571 143 N N 6.137 124.876 118.700 0.064 0.000 2.558 143 N HA 0.308 5.085 4.740 0.062 0.000 0.242 143 N C -1.228 174.364 175.510 0.136 0.000 0.979 143 N CA -0.791 52.314 53.050 0.091 0.000 0.931 143 N CB 1.597 40.151 38.487 0.112 0.000 1.122 143 N HN 0.153 8.459 8.380 0.071 0.116 0.508 144 V N 4.122 124.102 119.914 0.111 0.000 2.472 144 V HA 0.548 4.980 4.120 0.200 -0.191 0.290 144 V C -0.607 175.571 176.094 0.141 0.000 1.037 144 V CA -1.241 61.154 62.300 0.157 0.000 0.908 144 V CB 1.372 33.285 31.823 0.151 0.000 0.985 144 V HN 0.400 8.632 8.190 0.071 0.000 0.454 145 E N 2.919 123.222 120.200 0.171 0.000 2.363 145 E HA 0.143 4.544 4.350 0.084 0.000 0.281 145 E C -2.560 174.108 176.600 0.115 0.000 0.953 145 E CA -2.246 54.220 56.400 0.110 0.000 0.778 145 E CB 3.486 33.223 29.700 0.062 0.000 1.220 145 E HN 0.275 8.766 8.360 0.219 0.000 0.431 146 L N 3.216 124.493 121.223 0.091 0.000 2.584 146 L HA -0.107 4.312 4.340 0.132 0.000 0.272 146 L C -0.323 176.614 176.870 0.111 0.000 1.195 146 L CA 1.073 55.983 54.840 0.116 0.000 0.920 146 L CB 0.063 42.196 42.059 0.124 0.000 1.173 146 L HN 0.409 8.682 8.230 0.071 0.000 0.489 147 S N 6.554 122.339 115.700 0.142 0.000 2.348 147 S HA -0.120 4.413 4.470 0.106 0.000 0.221 147 S C 0.827 175.495 174.600 0.113 0.000 1.033 147 S CA 2.279 60.567 58.200 0.147 0.000 1.010 147 S CB 0.644 63.998 63.200 0.257 0.000 0.891 147 S HN 0.422 8.825 8.310 0.156 0.000 0.442 148 T N 3.982 118.610 114.554 0.124 0.000 2.831 148 T HA -0.126 4.252 4.350 0.047 0.000 0.291 148 T C -0.696 174.047 174.700 0.071 0.000 0.981 148 T CA 1.652 63.798 62.100 0.077 0.000 1.174 148 T CB 0.498 69.398 68.868 0.053 0.000 0.929 148 T HN -0.453 7.885 8.240 0.163 0.000 0.532 149 K N 7.220 127.641 120.400 0.036 0.000 2.168 149 K HA -0.004 4.335 4.320 0.033 0.000 0.201 149 K C 0.394 177.007 176.600 0.022 0.000 1.049 149 K CA 0.440 56.742 56.287 0.025 0.000 0.974 149 K CB 0.356 32.859 32.500 0.006 0.000 0.792 149 K HN 0.245 8.510 8.250 0.025 0.000 0.463 150 G N 0.148 108.953 108.800 0.008 0.000 2.432 150 G HA2 0.041 4.004 3.960 0.005 0.000 0.257 150 G HA3 0.041 3.996 3.960 -0.008 0.000 0.257 150 G C -1.283 173.619 174.900 0.003 0.000 1.238 150 G CA -0.350 44.751 45.100 0.001 0.000 0.838 150 G HN -0.441 7.851 8.290 0.003 0.000 0.547 151 Q N 1.160 120.965 119.800 0.009 0.000 2.340 151 Q HA 0.061 4.407 4.340 0.009 0.000 0.268 151 Q C -0.399 175.603 176.000 0.003 0.000 1.031 151 Q CA -0.541 55.272 55.803 0.016 0.000 0.804 151 Q CB 1.547 30.310 28.738 0.041 0.000 1.286 151 Q HN 0.008 8.283 8.270 0.008 0.000 0.448 152 K N 5.790 126.186 120.400 -0.007 0.000 2.562 152 K HA 0.146 4.463 4.320 -0.004 0.000 0.206 152 K C -0.939 175.661 176.600 0.001 0.000 1.033 152 K CA -0.284 55.997 56.287 -0.010 0.000 1.029 152 K CB 0.181 32.665 32.500 -0.028 0.000 1.393 152 K HN 0.360 8.602 8.250 -0.014 0.000 0.539 153 K N 4.752 125.161 120.400 0.014 0.000 2.184 153 K HA 0.020 4.356 4.320 0.026 0.000 0.259 153 K C -0.361 176.248 176.600 0.014 0.000 1.119 153 K CA -0.474 55.826 56.287 0.022 0.000 0.991 153 K CB -0.759 31.760 32.500 0.031 0.000 1.522 153 K HN 0.093 8.351 8.250 0.014 0.000 0.405 154 S N 4.364 120.069 115.700 0.010 0.000 2.576 154 S HA -0.012 4.461 4.470 0.005 0.000 0.276 154 S C 0.483 175.089 174.600 0.010 0.000 1.339 154 S CA 0.367 58.571 58.200 0.007 0.000 1.039 154 S CB 0.606 63.808 63.200 0.002 0.000 0.902 154 S HN -0.071 8.244 8.310 0.008 0.000 0.516 155 G N 2.894 111.699 108.800 0.008 0.000 2.730 155 G HA2 -0.117 3.847 3.960 0.008 0.000 0.686 155 G HA3 -0.117 3.849 3.960 0.011 0.000 0.686 155 G C -2.416 172.490 174.900 0.011 0.000 1.343 155 G CA -0.901 44.204 45.100 0.010 0.000 0.826 155 G HN 0.116 8.409 8.290 0.006 0.000 0.582 156 P HA 0.176 4.601 4.420 0.009 0.000 0.278 156 P C -1.326 175.981 177.300 0.012 0.000 1.279 156 P CA -0.816 62.290 63.100 0.010 0.000 0.785 156 P CB 0.809 32.514 31.700 0.008 0.000 1.134 157 S N -0.428 115.278 115.700 0.011 0.000 2.578 157 S HA 0.119 4.598 4.470 0.015 0.000 0.283 157 S C 0.397 175.004 174.600 0.012 0.000 1.195 157 S CA -0.476 57.732 58.200 0.013 0.000 1.050 157 S CB 0.757 63.965 63.200 0.012 0.000 1.012 157 S HN -0.197 8.119 8.310 0.010 0.000 0.511 158 S N 2.232 117.939 115.700 0.013 0.000 2.568 158 S HA 0.013 4.490 4.470 0.011 0.000 0.282 158 S C 0.514 175.119 174.600 0.009 0.000 1.338 158 S CA 0.419 58.626 58.200 0.011 0.000 1.045 158 S CB 0.535 63.743 63.200 0.013 0.000 0.873 158 S HN 0.319 8.638 8.310 0.015 0.000 0.516 159 G N 0.000 108.805 108.800 0.008 0.000 5.446 159 G HA2 0.000 nan 3.960 nan 0.000 0.244 159 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 159 G CA 0.000 45.104 45.100 0.007 0.000 0.502 159 G HN 0.000 8.295 8.290 0.008 0.000 0.925