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 2dh7_1_A DATA FIRST_RESID 82 DATA SEQUENCE GSSGSSGQKK DTSNHFHVFV GDLSPEITTE DIKSAFAPFG KISDARVVKD DATA SEQUENCE MATGKSKGYG FVSFYNKLDA ENAIVHMGGQ WLGGRQIRTN WATRKPPAPS DATA SEQUENCE GPSSG 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 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 82 G C 0.000 174.922 174.900 0.036 0.000 0.946 82 G CA 0.000 45.123 45.100 0.038 0.000 0.502 83 S N 1.911 117.639 115.700 0.046 0.000 2.592 83 S HA 0.202 4.686 4.470 0.023 0.000 0.271 83 S C 0.280 174.906 174.600 0.042 0.000 1.326 83 S CA -0.300 57.921 58.200 0.034 0.000 1.024 83 S CB 1.226 64.444 63.200 0.029 0.000 0.921 83 S HN -0.090 8.253 8.310 0.054 0.000 0.527 84 S N 2.542 118.257 115.700 0.026 0.000 2.730 84 S HA 0.286 4.777 4.470 0.036 0.000 0.284 84 S C -0.889 173.719 174.600 0.013 0.000 1.153 84 S CA -0.214 57.999 58.200 0.021 0.000 0.995 84 S CB 1.161 64.364 63.200 0.005 0.000 1.058 84 S HN 0.087 8.407 8.310 0.018 0.000 0.552 85 G N -0.038 108.763 108.800 0.003 0.000 2.815 85 G HA2 0.193 4.152 3.960 -0.001 0.000 0.305 85 G HA3 0.193 4.155 3.960 0.003 0.000 0.305 85 G C -1.762 173.128 174.900 -0.016 0.000 1.277 85 G CA -0.231 44.868 45.100 -0.002 0.000 0.795 85 G HN -0.119 8.169 8.290 -0.004 0.000 0.528 86 S N 0.394 116.084 115.700 -0.016 0.000 2.601 86 S HA 0.087 4.541 4.470 -0.027 0.000 0.271 86 S C 0.028 174.608 174.600 -0.034 0.000 1.305 86 S CA -0.312 57.874 58.200 -0.024 0.000 1.022 86 S CB 0.789 63.978 63.200 -0.018 0.000 0.940 86 S HN -0.079 8.225 8.310 -0.010 0.000 0.525 87 S N 2.181 117.855 115.700 -0.044 0.000 2.519 87 S HA -0.057 4.370 4.470 -0.073 0.000 0.320 87 S C 0.395 174.968 174.600 -0.045 0.000 1.179 87 S CA -0.058 58.107 58.200 -0.057 0.000 1.173 87 S CB -0.027 63.135 63.200 -0.063 0.000 1.224 87 S HN 0.336 8.622 8.310 -0.040 0.000 0.542 88 G N 7.229 116.004 108.800 -0.042 0.000 3.949 88 G HA2 0.300 4.244 3.960 -0.027 0.000 0.295 88 G HA3 0.300 4.246 3.960 -0.022 0.000 0.295 88 G C -1.208 173.673 174.900 -0.031 0.000 1.286 88 G CA -0.343 44.739 45.100 -0.030 0.000 1.171 88 G HN 0.209 8.471 8.290 -0.047 0.000 0.586 89 Q N -1.541 118.234 119.800 -0.042 0.000 2.471 89 Q HA -0.050 4.268 4.340 -0.036 0.000 0.223 89 Q C -0.342 175.643 176.000 -0.024 0.000 1.045 89 Q CA -0.164 55.616 55.803 -0.038 0.000 0.956 89 Q CB 0.392 29.100 28.738 -0.050 0.000 1.249 89 Q HN -0.576 7.586 8.270 -0.049 0.079 0.549 90 K N -0.264 120.127 120.400 -0.016 0.000 2.108 90 K HA -0.055 4.260 4.320 -0.009 0.000 0.204 90 K C 0.252 176.846 176.600 -0.010 0.000 1.036 90 K CA 0.592 56.874 56.287 -0.008 0.000 0.965 90 K CB 0.550 33.051 32.500 0.001 0.000 0.804 90 K HN 0.400 8.642 8.250 -0.015 0.000 0.454 91 K N -0.480 119.913 120.400 -0.011 0.000 2.397 91 K HA 0.098 4.406 4.320 -0.020 0.000 0.253 91 K C -1.701 174.871 176.600 -0.048 0.000 0.932 91 K CA -1.273 55.002 56.287 -0.020 0.000 0.795 91 K CB 1.681 34.180 32.500 -0.002 0.000 1.159 91 K HN -0.218 8.027 8.250 -0.008 0.000 0.424 92 D N 3.148 123.511 120.400 -0.063 0.000 2.368 92 D HA -0.116 4.475 4.640 -0.082 0.000 0.268 92 D C -0.169 176.024 176.300 -0.179 0.000 1.298 92 D CA 0.645 54.589 54.000 -0.095 0.000 0.938 92 D CB 0.309 41.060 40.800 -0.081 0.000 1.101 92 D HN 0.068 8.408 8.370 -0.049 0.000 0.509 93 T N 2.273 116.691 114.554 -0.227 0.000 2.908 93 T HA -0.105 3.828 4.350 -0.694 0.000 0.301 93 T C 0.090 174.392 174.700 -0.665 0.000 1.019 93 T CA 0.684 62.452 62.100 -0.553 0.000 1.152 93 T CB 0.515 69.165 68.868 -0.363 0.000 0.966 93 T HN -0.071 8.090 8.240 -0.132 0.000 0.540 94 S N 7.368 122.467 115.700 -1.003 0.000 4.139 94 S HA -0.115 4.176 4.470 -0.298 0.000 0.215 94 S C -0.238 174.163 174.600 -0.331 0.000 1.390 94 S CA 0.105 58.024 58.200 -0.469 0.000 0.885 94 S CB -0.899 62.182 63.200 -0.198 0.000 1.560 94 S HN 0.454 7.811 8.310 -1.588 0.000 0.449 95 N N -1.536 116.980 118.700 -0.306 0.000 2.740 95 N HA -0.336 4.243 4.740 -0.267 0.000 0.248 95 N C -1.625 173.751 175.510 -0.223 0.000 1.062 95 N CA 1.347 54.254 53.050 -0.238 0.000 0.704 95 N CB -1.147 37.253 38.487 -0.144 0.000 0.968 95 N HN -0.092 8.053 8.380 -0.318 0.045 0.547 96 H N -3.935 114.943 119.070 -0.319 0.000 2.534 96 H HA 0.069 4.569 4.556 -0.093 0.000 0.364 96 H C 0.151 175.181 175.328 -0.496 0.000 1.328 96 H CA -0.348 55.541 56.048 -0.265 0.000 1.415 96 H CB 1.196 30.846 29.762 -0.186 0.000 1.573 96 H HN -0.724 7.333 8.280 -0.371 0.000 0.601 97 F N -1.419 118.561 119.950 0.050 0.000 2.411 97 F HA 0.146 4.639 4.527 -0.056 0.000 0.352 97 F C -0.563 175.309 175.800 0.121 0.000 1.123 97 F CA -0.805 57.240 58.000 0.075 0.000 1.044 97 F CB 0.722 39.911 39.000 0.315 0.000 1.135 97 F HN -0.229 8.366 8.300 0.492 0.000 0.461 98 H N 4.814 124.140 119.070 0.427 0.000 2.742 98 H HA 0.107 4.843 4.556 0.299 0.000 0.302 98 H C -1.066 174.512 175.328 0.417 0.000 1.069 98 H CA -0.408 55.846 56.048 0.345 0.000 1.446 98 H CB -0.104 29.788 29.762 0.216 0.000 1.462 98 H HN 0.493 8.763 8.280 -0.016 0.000 0.499 99 V N 4.309 124.488 119.914 0.442 0.000 2.384 99 V HA 0.151 4.409 4.120 0.230 0.000 0.287 99 V C -1.305 174.955 176.094 0.278 0.000 1.020 99 V CA -1.487 60.975 62.300 0.269 0.000 0.850 99 V CB 0.946 32.859 31.823 0.150 0.000 0.987 99 V HN -0.085 8.248 8.190 0.418 0.108 0.436 100 F N 9.637 129.669 119.950 0.136 0.000 2.399 100 F HA 0.337 5.067 4.527 0.134 -0.123 0.342 100 F C -1.999 173.791 175.800 -0.016 0.000 1.106 100 F CA -1.317 56.740 58.000 0.095 0.000 1.196 100 F CB 2.362 41.434 39.000 0.121 0.000 1.163 100 F HN 0.730 9.262 8.300 0.388 0.000 0.547 101 V N 7.068 126.341 119.914 -1.068 0.000 2.488 101 V HA 0.387 4.468 4.120 -0.418 -0.212 0.293 101 V C -0.924 174.565 176.094 -1.009 0.000 1.027 101 V CA -1.045 60.802 62.300 -0.756 0.000 0.862 101 V CB 2.537 34.136 31.823 -0.373 0.000 1.008 101 V HN 0.106 7.520 8.190 -1.293 0.000 0.428 102 G N 2.921 111.316 108.800 -0.674 0.000 2.642 102 G HA2 0.466 4.339 3.960 -0.330 0.000 0.291 102 G HA3 0.466 4.468 3.960 0.070 0.000 0.291 102 G C -0.971 173.866 174.900 -0.104 0.000 1.345 102 G CA -1.876 43.066 45.100 -0.262 0.000 1.043 102 G HN -0.605 7.380 8.290 -0.345 0.098 0.528 103 D N -2.927 117.461 120.400 -0.020 0.000 2.697 103 D HA -0.377 4.257 4.640 -0.010 0.000 0.235 103 D C -1.537 174.724 176.300 -0.065 0.000 1.167 103 D CA 1.039 55.019 54.000 -0.034 0.000 0.656 103 D CB -1.401 39.369 40.800 -0.050 0.000 1.025 103 D HN -0.159 8.236 8.370 0.042 0.000 0.419 104 L N -1.462 119.713 121.223 -0.079 0.000 2.282 104 L HA 0.009 4.308 4.340 -0.067 0.000 0.287 104 L C 0.733 177.569 176.870 -0.058 0.000 1.075 104 L CA -0.750 54.038 54.840 -0.086 0.000 0.839 104 L CB -0.403 41.567 42.059 -0.148 0.000 1.219 104 L HN -0.987 7.059 8.230 -0.077 0.137 0.434 105 S N 5.278 120.962 115.700 -0.028 0.000 2.536 105 S HA -0.113 4.357 4.470 -0.000 0.000 0.290 105 S C -0.149 174.440 174.600 -0.017 0.000 1.302 105 S CA 0.123 58.320 58.200 -0.005 0.000 1.037 105 S CB 0.632 63.849 63.200 0.027 0.000 0.804 105 S HN 0.071 8.366 8.310 -0.025 0.000 0.506 106 P HA -0.012 4.388 4.420 -0.034 0.000 0.221 106 P C 0.819 178.111 177.300 -0.012 0.000 1.150 106 P CA 1.868 64.958 63.100 -0.017 0.000 0.800 106 P CB 0.165 31.862 31.700 -0.006 0.000 0.787 107 E N -1.803 118.399 120.200 0.002 0.000 2.427 107 E HA -0.111 4.240 4.350 0.002 0.000 0.196 107 E C -0.051 176.551 176.600 0.004 0.000 1.028 107 E CA -0.545 55.860 56.400 0.007 0.000 0.864 107 E CB -0.164 29.548 29.700 0.020 0.000 0.813 107 E HN -0.453 7.884 8.360 0.011 0.029 0.514 108 I N -1.290 119.279 120.570 -0.002 0.000 2.993 108 I HA -0.201 3.977 4.170 0.014 0.000 0.286 108 I C -0.467 175.638 176.117 -0.020 0.000 1.215 108 I CA 0.567 61.865 61.300 -0.005 0.000 1.393 108 I CB -0.190 37.800 38.000 -0.017 0.000 1.371 108 I HN -0.742 7.286 8.210 -0.006 0.179 0.602 109 T N -3.725 110.820 114.554 -0.015 0.000 2.956 109 T HA 0.324 4.651 4.350 -0.037 0.000 0.312 109 T C 0.995 175.678 174.700 -0.028 0.000 1.151 109 T CA -2.115 59.970 62.100 -0.024 0.000 1.024 109 T CB 3.301 72.162 68.868 -0.011 0.000 1.140 109 T HN -0.313 7.927 8.240 -0.000 0.000 0.473 110 T N 3.904 118.433 114.554 -0.042 0.000 2.714 110 T HA -0.538 3.770 4.350 -0.069 0.000 0.268 110 T C 1.642 176.325 174.700 -0.028 0.000 1.036 110 T CA 6.081 68.152 62.100 -0.047 0.000 1.148 110 T CB -0.392 68.451 68.868 -0.041 0.000 0.856 110 T HN 0.569 8.782 8.240 -0.045 0.000 0.462 111 E N -1.214 118.979 120.200 -0.013 0.000 2.107 111 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 111 E C 2.094 178.704 176.600 0.017 0.000 0.982 111 E CA 3.165 59.565 56.400 0.001 0.000 0.809 111 E CB -0.430 29.271 29.700 0.002 0.000 0.756 111 E HN 0.274 8.608 8.360 -0.014 0.017 0.459 112 D N 0.652 121.065 120.400 0.022 0.000 2.084 112 D HA -0.212 4.456 4.640 0.046 0.000 0.194 112 D C 2.539 178.896 176.300 0.095 0.000 0.990 112 D CA 3.086 57.115 54.000 0.048 0.000 0.826 112 D CB -0.260 40.566 40.800 0.044 0.000 0.971 112 D HN -0.718 7.546 8.370 0.009 0.112 0.453 113 I N -0.153 120.465 120.570 0.080 0.000 2.163 113 I HA -0.620 3.751 4.170 0.334 0.000 0.243 113 I C 1.826 178.033 176.117 0.149 0.000 1.085 113 I CA 3.851 65.228 61.300 0.128 0.000 1.347 113 I CB -0.222 37.716 38.000 -0.104 0.000 1.044 113 I HN -0.128 8.100 8.210 0.030 0.000 0.408 114 K N -2.865 117.557 120.400 0.037 0.000 2.152 114 K HA -0.387 3.928 4.320 -0.008 0.000 0.206 114 K C 1.535 178.191 176.600 0.093 0.000 1.048 114 K CA 3.463 59.769 56.287 0.031 0.000 0.933 114 K CB -0.255 32.245 32.500 -0.001 0.000 0.721 114 K HN -0.558 7.695 8.250 0.004 0.000 0.447 115 S N -3.790 111.967 115.700 0.095 0.000 2.503 115 S HA 0.007 4.510 4.470 0.055 0.000 0.217 115 S C 0.569 175.223 174.600 0.089 0.000 0.999 115 S CA 1.233 59.477 58.200 0.072 0.000 0.914 115 S CB 0.259 63.483 63.200 0.039 0.000 0.782 115 S HN -0.789 7.446 8.310 0.086 0.126 0.520 116 A N 0.783 123.717 122.820 0.189 0.000 2.178 116 A HA 0.005 4.346 4.320 0.036 0.000 0.211 116 A C 0.274 177.956 177.584 0.163 0.000 1.157 116 A CA 1.976 54.115 52.037 0.170 0.000 0.780 116 A CB 0.419 19.568 19.000 0.249 0.000 0.828 116 A HN 0.075 8.113 8.150 0.235 0.253 0.476 117 F N -4.166 115.875 119.950 0.150 0.000 2.728 117 F HA 0.087 5.041 4.527 0.711 0.000 0.314 117 F C 0.977 176.968 175.800 0.318 0.000 1.094 117 F CA -0.277 57.992 58.000 0.448 0.000 1.217 117 F CB 0.946 40.235 39.000 0.482 0.000 1.056 117 F HN -0.406 8.151 8.300 0.510 0.049 0.577 118 A N 1.462 124.414 122.820 0.220 0.000 1.883 118 A HA -0.079 4.507 4.320 0.188 -0.154 0.217 118 A C -0.495 177.096 177.584 0.010 0.000 1.186 118 A CA 3.330 55.439 52.037 0.120 0.000 0.624 118 A CB -2.538 16.486 19.000 0.042 0.000 0.822 118 A HN -0.041 8.110 8.150 0.185 0.110 0.444 119 P HA -0.186 4.099 4.420 -0.226 0.000 0.221 119 P C -0.523 176.549 177.300 -0.379 0.000 1.141 119 P CA 1.825 64.696 63.100 -0.382 0.000 0.794 119 P CB -0.198 31.128 31.700 -0.623 0.000 0.764 120 F N -4.964 115.020 119.950 0.057 0.000 2.274 120 F HA 0.010 4.474 4.527 -0.105 0.000 0.288 120 F C 0.454 176.311 175.800 0.096 0.000 1.069 120 F CA 0.749 58.754 58.000 0.008 0.000 1.343 120 F CB 0.872 39.855 39.000 -0.027 0.000 1.089 120 F HN -0.392 7.618 8.300 -0.152 0.199 0.517 121 G N -5.717 103.403 108.800 0.533 0.000 2.441 121 G HA2 -0.059 4.037 3.960 0.226 0.000 0.294 121 G HA3 -0.059 4.305 3.960 0.495 -0.107 0.294 121 G C -2.618 172.513 174.900 0.385 0.000 1.393 121 G CA -0.493 44.866 45.100 0.432 0.000 0.796 121 G HN -1.057 7.641 8.290 0.680 0.000 0.494 122 K N 0.392 120.906 120.400 0.190 0.000 2.451 122 K HA -0.064 4.263 4.320 0.013 0.000 0.280 122 K C -0.937 175.741 176.600 0.130 0.000 1.020 122 K CA 0.174 56.479 56.287 0.029 0.000 1.008 122 K CB 0.652 32.937 32.500 -0.360 0.000 0.917 122 K HN 0.235 8.570 8.250 0.142 0.000 0.478 123 I N 4.166 124.762 120.570 0.044 0.000 2.359 123 I HA 0.209 4.241 4.170 -0.229 0.000 0.294 123 I C -0.329 175.863 176.117 0.125 0.000 0.987 123 I CA -0.537 60.732 61.300 -0.052 0.000 1.225 123 I CB 1.588 39.511 38.000 -0.128 0.000 1.366 123 I HN 0.218 8.447 8.210 0.032 0.000 0.466 124 S N 6.823 122.568 115.700 0.075 0.000 2.566 124 S HA 0.059 4.653 4.470 0.208 0.000 0.234 124 S C -0.700 173.939 174.600 0.065 0.000 1.075 124 S CA 0.303 58.568 58.200 0.108 0.000 0.926 124 S CB 1.607 64.799 63.200 -0.013 0.000 0.811 124 S HN 0.684 8.969 8.310 -0.043 0.000 0.518 125 D N 1.413 121.833 120.400 0.033 0.000 2.855 125 D HA 0.213 4.867 4.640 0.024 0.000 0.241 125 D C -2.701 173.596 176.300 -0.004 0.000 1.277 125 D CA 0.150 54.169 54.000 0.031 0.000 0.918 125 D CB 3.319 44.159 40.800 0.067 0.000 1.462 125 D HN -0.416 7.956 8.370 0.003 0.000 0.559 126 A N 2.925 125.732 122.820 -0.020 0.000 2.459 126 A HA 0.953 5.469 4.320 -0.042 -0.222 0.296 126 A C -2.386 175.177 177.584 -0.035 0.000 1.039 126 A CA -0.723 51.280 52.037 -0.056 0.000 0.698 126 A CB 3.295 22.217 19.000 -0.129 0.000 1.261 126 A HN 0.276 8.421 8.150 -0.009 0.000 0.405 127 R N 0.934 121.418 120.500 -0.026 0.000 2.663 127 R HA 0.655 4.968 4.340 -0.045 0.000 0.267 127 R C -2.718 173.531 176.300 -0.084 0.000 1.038 127 R CA -0.656 55.428 56.100 -0.026 0.000 0.886 127 R CB 4.155 34.473 30.300 0.030 0.000 1.249 127 R HN 0.360 8.618 8.270 -0.020 0.000 0.463 128 V N 2.533 122.378 119.914 -0.116 0.000 2.304 128 V HA 0.236 4.194 4.120 -0.270 0.000 0.278 128 V C -1.048 174.909 176.094 -0.228 0.000 1.018 128 V CA -1.366 60.814 62.300 -0.201 0.000 0.814 128 V CB 2.046 33.765 31.823 -0.173 0.000 1.021 128 V HN -0.278 7.860 8.190 -0.087 0.000 0.440 129 V N 10.910 130.624 119.914 -0.334 0.000 2.539 129 V HA -0.257 3.762 4.120 -0.168 0.000 0.294 129 V C -0.843 175.022 176.094 -0.381 0.000 0.994 129 V CA 1.486 63.568 62.300 -0.363 0.000 1.169 129 V CB -0.246 31.205 31.823 -0.621 0.000 0.898 129 V HN 0.047 8.003 8.190 -0.390 0.000 0.471 130 K N 6.104 126.385 120.400 -0.198 0.000 2.281 130 K HA 0.203 4.499 4.320 -0.184 -0.086 0.242 130 K C -1.314 175.236 176.600 -0.083 0.000 0.971 130 K CA -1.823 54.377 56.287 -0.145 0.000 0.834 130 K CB 2.970 35.411 32.500 -0.098 0.000 1.181 130 K HN -0.205 7.964 8.250 -0.134 0.000 0.435 131 D N 0.443 120.809 120.400 -0.057 0.000 2.399 131 D HA -0.116 4.521 4.640 -0.005 0.000 0.241 131 D C 1.272 177.565 176.300 -0.013 0.000 1.133 131 D CA 0.773 54.762 54.000 -0.019 0.000 0.890 131 D CB 1.098 41.894 40.800 -0.008 0.000 1.201 131 D HN -0.127 8.204 8.370 -0.066 0.000 0.432 132 M N 3.185 122.785 119.600 0.000 0.000 2.502 132 M HA 0.021 4.499 4.480 -0.004 0.000 0.243 132 M C -0.111 176.190 176.300 0.002 0.000 1.130 132 M CA 1.103 56.404 55.300 0.001 0.000 1.055 132 M CB -0.129 32.476 32.600 0.008 0.000 1.457 132 M HN 0.417 8.712 8.290 0.009 0.000 0.488 133 A N -0.219 122.603 122.820 0.003 0.000 1.909 133 A HA 0.082 4.404 4.320 0.004 0.000 0.210 133 A C 1.250 178.834 177.584 0.001 0.000 1.273 133 A CA 1.694 53.733 52.037 0.004 0.000 0.654 133 A CB 0.547 19.552 19.000 0.008 0.000 0.945 133 A HN -0.342 7.945 8.150 0.004 -0.134 0.471 134 T N -3.537 111.017 114.554 -0.000 0.000 2.976 134 T HA -0.030 4.319 4.350 -0.001 0.000 0.257 134 T C 0.744 175.439 174.700 -0.008 0.000 1.051 134 T CA 0.430 62.528 62.100 -0.003 0.000 1.141 134 T CB 1.098 69.965 68.868 -0.002 0.000 0.881 134 T HN -0.325 8.154 8.240 0.001 -0.239 0.461 135 G N 1.657 110.449 108.800 -0.013 0.000 2.165 135 G HA2 -0.351 3.807 3.960 -0.025 0.000 0.226 135 G HA3 -0.351 3.599 3.960 -0.017 0.000 0.226 135 G C -1.651 173.232 174.900 -0.028 0.000 1.035 135 G CA -0.179 44.909 45.100 -0.021 0.000 0.744 135 G HN -0.219 8.064 8.290 -0.012 0.000 0.501 136 K N -1.430 118.950 120.400 -0.032 0.000 2.270 136 K HA 0.310 4.608 4.320 -0.037 0.000 0.255 136 K C -0.647 175.915 176.600 -0.065 0.000 0.936 136 K CA -2.050 54.214 56.287 -0.038 0.000 0.809 136 K CB 2.382 34.869 32.500 -0.023 0.000 1.131 136 K HN -0.809 7.424 8.250 -0.028 0.000 0.427 137 S N 4.532 120.184 115.700 -0.080 0.000 3.184 137 S HA -0.335 4.032 4.470 -0.171 0.000 0.376 137 S C 0.678 175.195 174.600 -0.138 0.000 1.163 137 S CA 1.025 59.146 58.200 -0.131 0.000 1.314 137 S CB -0.507 62.624 63.200 -0.115 0.000 0.962 137 S HN 0.831 9.103 8.310 -0.064 0.000 0.543 138 K N 6.675 126.953 120.400 -0.203 0.000 2.127 138 K HA -0.270 4.023 4.320 -0.045 0.000 0.208 138 K C 0.845 177.412 176.600 -0.054 0.000 1.047 138 K CA 1.904 58.109 56.287 -0.136 0.000 0.927 138 K CB 0.060 32.419 32.500 -0.234 0.000 0.716 138 K HN -0.069 8.026 8.250 -0.258 0.000 0.450 139 G N -3.736 104.973 108.800 -0.151 0.000 2.148 139 G HA2 -0.150 3.995 3.960 -0.067 0.000 0.120 139 G HA3 -0.150 3.845 3.960 0.058 0.000 0.120 139 G C -2.288 172.624 174.900 0.021 0.000 1.034 139 G CA -0.397 44.685 45.100 -0.029 0.000 0.710 139 G HN -0.245 7.836 8.290 -0.317 0.019 0.495 140 Y N -5.504 114.667 120.300 -0.213 0.000 2.521 140 Y HA 0.921 5.388 4.550 -0.513 -0.225 0.326 140 Y C -2.619 172.965 175.900 -0.526 0.000 1.176 140 Y CA -2.451 55.407 58.100 -0.404 0.000 1.079 140 Y CB 1.263 39.562 38.460 -0.269 0.000 1.341 140 Y HN -0.878 7.078 8.280 -0.541 0.000 0.456 141 G N -0.672 107.722 108.800 -0.678 0.000 2.827 141 G HA2 0.678 4.188 3.960 -0.750 0.000 0.296 141 G HA3 0.678 4.394 3.960 -0.509 -0.061 0.296 141 G C -3.197 171.120 174.900 -0.972 0.000 1.362 141 G CA -0.887 43.768 45.100 -0.741 0.000 0.809 141 G HN 0.652 8.358 8.290 -0.787 0.111 0.522 142 F N -3.478 116.389 119.950 -0.139 0.000 2.565 142 F HA 0.670 5.299 4.527 -0.069 -0.143 0.313 142 F C -1.393 174.323 175.800 -0.140 0.000 1.091 142 F CA -1.390 56.560 58.000 -0.084 0.000 0.915 142 F CB 4.755 43.751 39.000 -0.007 0.000 1.208 142 F HN 0.034 8.222 8.300 -0.186 0.000 0.453 143 V N 2.910 122.862 119.914 0.064 0.000 2.509 143 V HA 0.334 4.526 4.120 -0.122 -0.145 0.289 143 V C -0.871 175.252 176.094 0.049 0.000 1.026 143 V CA -0.363 61.879 62.300 -0.096 0.000 0.872 143 V CB 2.695 34.275 31.823 -0.405 0.000 1.017 143 V HN 0.702 8.995 8.190 0.171 0.000 0.436 144 S N 7.469 123.199 115.700 0.049 0.000 2.610 144 S HA 0.622 5.496 4.470 0.313 -0.217 0.273 144 S C -0.670 173.890 174.600 -0.066 0.000 1.274 144 S CA 0.100 58.394 58.200 0.156 0.000 1.023 144 S CB 1.599 64.942 63.200 0.239 0.000 0.962 144 S HN 0.770 9.089 8.310 0.015 0.000 0.523 145 F N -0.850 119.195 119.950 0.158 0.000 2.576 145 F HA 0.370 4.990 4.527 0.155 0.000 0.313 145 F C 0.592 176.384 175.800 -0.014 0.000 1.078 145 F CA -0.806 57.277 58.000 0.138 0.000 0.921 145 F CB 3.948 43.066 39.000 0.197 0.000 1.232 145 F HN 0.021 8.565 8.300 0.406 0.000 0.459 146 Y N 1.943 122.230 120.300 -0.022 0.000 2.181 146 Y HA -0.281 3.705 4.550 -0.939 0.000 0.288 146 Y C -0.014 175.943 175.900 0.095 0.000 1.146 146 Y CA 4.218 62.168 58.100 -0.249 0.000 1.164 146 Y CB 0.581 38.980 38.460 -0.101 0.000 0.982 146 Y HN -0.264 8.331 8.280 0.525 0.000 0.515 147 N N -5.522 113.396 118.700 0.363 0.000 2.653 147 N HA 0.132 5.096 4.740 0.373 0.000 0.294 147 N C 0.220 175.798 175.510 0.114 0.000 1.305 147 N CA -1.006 52.213 53.050 0.281 0.000 0.827 147 N CB 2.086 40.674 38.487 0.168 0.000 1.415 147 N HN -0.530 8.094 8.380 0.407 0.000 0.546 148 K N 0.529 120.786 120.400 -0.238 0.000 2.029 148 K HA -0.060 3.715 4.320 -0.909 0.000 0.205 148 K C 1.848 178.294 176.600 -0.256 0.000 1.042 148 K CA 2.824 58.706 56.287 -0.676 0.000 0.949 148 K CB 0.035 31.925 32.500 -1.016 0.000 0.740 148 K HN 0.064 8.249 8.250 -0.110 0.000 0.442 149 L N 0.332 121.458 121.223 -0.163 0.000 2.010 149 L HA -0.278 4.012 4.340 -0.084 0.000 0.219 149 L C 0.739 177.530 176.870 -0.132 0.000 1.077 149 L CA 3.737 58.518 54.840 -0.098 0.000 0.773 149 L CB -1.142 40.886 42.059 -0.051 0.000 0.892 149 L HN 0.035 8.175 8.230 -0.150 0.000 0.436 150 D N -2.804 117.513 120.400 -0.138 0.000 2.116 150 D HA -0.351 4.207 4.640 -0.136 0.000 0.193 150 D C 2.220 178.109 176.300 -0.684 0.000 0.998 150 D CA 3.946 57.801 54.000 -0.241 0.000 0.836 150 D CB -0.926 39.838 40.800 -0.061 0.000 0.951 150 D HN 0.388 8.714 8.370 -0.072 0.000 0.449 151 A N -0.269 122.116 122.820 -0.726 0.000 1.858 151 A HA -0.421 2.839 4.320 -1.768 0.000 0.216 151 A C 1.853 179.115 177.584 -0.536 0.000 1.190 151 A CA 3.138 54.672 52.037 -0.839 0.000 0.617 151 A CB -0.627 18.285 19.000 -0.147 0.000 0.827 151 A HN -0.619 7.213 8.150 -0.388 0.085 0.443 152 E N -1.256 118.815 120.200 -0.214 0.000 2.097 152 E HA -0.516 3.778 4.350 -0.094 0.000 0.196 152 E C 2.609 179.076 176.600 -0.221 0.000 1.000 152 E CA 3.369 59.708 56.400 -0.102 0.000 0.804 152 E CB -0.299 29.436 29.700 0.059 0.000 0.740 152 E HN 0.034 8.333 8.360 -0.102 0.000 0.454 153 N N -1.345 117.204 118.700 -0.251 0.000 2.061 153 N HA -0.368 4.378 4.740 0.011 0.000 0.193 153 N C 1.915 177.110 175.510 -0.526 0.000 1.030 153 N CA 3.327 56.262 53.050 -0.192 0.000 0.856 153 N CB -0.803 37.633 38.487 -0.086 0.000 1.023 153 N HN -0.204 8.019 8.380 -0.249 0.007 0.424 154 A N 0.167 122.287 122.820 -1.166 0.000 1.855 154 A HA -0.251 2.363 4.320 -2.844 0.000 0.215 154 A C 2.119 179.293 177.584 -0.683 0.000 1.191 154 A CA 2.823 53.834 52.037 -1.710 0.000 0.613 154 A CB -0.382 17.790 19.000 -1.381 0.000 0.829 154 A HN -0.645 6.907 8.150 -0.997 0.000 0.442 155 I N -2.139 118.143 120.570 -0.480 0.000 2.229 155 I HA -0.644 3.365 4.170 -0.269 0.000 0.250 155 I C 2.184 178.159 176.117 -0.237 0.000 1.096 155 I CA 3.916 65.007 61.300 -0.349 0.000 1.358 155 I CB -0.328 37.364 38.000 -0.513 0.000 1.047 155 I HN 0.000 7.885 8.210 -0.543 0.000 0.422 156 V N -2.070 117.720 119.914 -0.208 0.000 2.374 156 V HA -0.409 3.639 4.120 -0.119 0.000 0.241 156 V C 1.833 177.846 176.094 -0.135 0.000 1.034 156 V CA 2.806 65.024 62.300 -0.136 0.000 1.037 156 V CB -0.519 31.246 31.823 -0.096 0.000 0.682 156 V HN -0.308 7.720 8.190 -0.244 0.016 0.463 157 H N -1.069 117.892 119.070 -0.181 0.000 2.253 157 H HA -0.329 4.215 4.556 -0.019 0.000 0.296 157 H C 2.443 177.717 175.328 -0.090 0.000 1.074 157 H CA 3.541 59.547 56.048 -0.071 0.000 1.263 157 H CB 0.456 30.282 29.762 0.106 0.000 1.363 157 H HN 0.081 8.258 8.280 0.005 0.106 0.489 158 M N -2.750 116.806 119.600 -0.073 0.000 2.149 158 M HA -0.212 4.234 4.480 -0.056 0.000 0.261 158 M C 1.784 178.027 176.300 -0.096 0.000 1.064 158 M CA -0.084 55.136 55.300 -0.132 0.000 1.102 158 M CB -0.655 31.719 32.600 -0.376 0.000 1.369 158 M HN -0.121 7.909 8.290 -0.270 0.098 0.408 159 G N -2.445 106.291 108.800 -0.108 0.000 2.317 159 G HA2 -0.376 3.542 3.960 -0.069 0.000 0.286 159 G HA3 -0.376 3.630 3.960 -0.092 -0.101 0.286 159 G C -0.005 174.835 174.900 -0.100 0.000 0.839 159 G CA 1.748 46.794 45.100 -0.089 0.000 1.389 159 G HN -0.606 7.588 8.290 -0.143 0.010 0.344 160 G N 5.467 114.189 108.800 -0.131 0.000 2.299 160 G HA2 -0.368 3.539 3.960 -0.261 0.000 0.237 160 G HA3 -0.368 3.487 3.960 -0.176 0.000 0.237 160 G C 0.433 175.146 174.900 -0.311 0.000 1.027 160 G CA -0.327 44.642 45.100 -0.218 0.000 0.619 160 G HN 0.310 8.438 8.290 -0.114 0.093 0.513 161 Q N 1.808 121.512 119.800 -0.159 0.000 2.375 161 Q HA -0.233 4.112 4.340 0.007 0.000 0.344 161 Q C -0.293 175.621 176.000 -0.144 0.000 1.169 161 Q CA 0.753 56.513 55.803 -0.072 0.000 1.035 161 Q CB 0.638 29.384 28.738 0.014 0.000 1.222 161 Q HN -0.118 7.871 8.270 -0.109 0.216 0.412 162 W N 5.955 127.263 121.300 0.013 0.000 2.318 162 W HA 0.022 4.692 4.660 0.017 0.000 0.362 162 W C -0.507 176.022 176.519 0.016 0.000 0.978 162 W CA -0.297 57.057 57.345 0.014 0.000 1.509 162 W CB -0.862 28.604 29.460 0.010 0.000 1.437 162 W HN 0.583 8.972 8.180 0.349 0.000 0.361 163 L N 4.380 125.698 121.223 0.158 0.000 2.115 163 L HA 0.080 4.491 4.340 0.118 0.000 0.200 163 L C 0.098 177.047 176.870 0.131 0.000 1.094 163 L CA 0.943 55.858 54.840 0.124 0.000 0.769 163 L CB 0.330 42.450 42.059 0.102 0.000 0.931 163 L HN -0.351 7.926 8.230 0.078 0.000 0.455 164 G N -3.543 105.326 108.800 0.116 0.000 2.502 164 G HA2 0.169 4.189 3.960 0.100 0.000 0.311 164 G HA3 0.169 4.173 3.960 0.074 0.000 0.311 164 G C -0.664 174.313 174.900 0.128 0.000 1.270 164 G CA -0.847 44.315 45.100 0.103 0.000 0.948 164 G HN -0.308 8.039 8.290 0.095 0.000 0.487 165 G N 6.241 115.130 108.800 0.148 0.000 3.284 165 G HA2 -0.558 3.490 3.960 0.146 0.000 0.351 165 G HA3 -0.558 3.477 3.960 0.125 0.000 0.351 165 G C 0.055 175.148 174.900 0.322 0.000 1.232 165 G CA 1.440 46.643 45.100 0.173 0.000 1.001 165 G HN 0.346 8.711 8.290 0.126 0.000 0.639 166 R N 2.280 122.916 120.500 0.227 0.000 2.574 166 R HA 0.102 4.738 4.340 0.493 0.000 0.266 166 R C -0.989 175.261 176.300 -0.083 0.000 1.157 166 R CA -0.376 55.842 56.100 0.197 0.000 1.187 166 R CB 0.656 30.996 30.300 0.067 0.000 1.179 166 R HN -0.140 8.212 8.270 0.137 0.000 0.600 167 Q N -3.847 115.605 119.800 -0.580 0.000 2.414 167 Q HA -0.036 3.915 4.340 -0.835 -0.112 0.206 167 Q C 0.259 176.055 176.000 -0.340 0.000 1.058 167 Q CA 0.421 55.751 55.803 -0.788 0.000 1.025 167 Q CB 1.204 29.271 28.738 -1.119 0.000 1.196 167 Q HN -0.043 7.888 8.270 -0.565 0.000 0.586 168 I N -9.645 110.757 120.570 -0.280 0.000 3.074 168 I HA 0.706 5.097 4.170 -0.119 -0.292 0.310 168 I C -1.418 174.634 176.117 -0.108 0.000 1.153 168 I CA -2.680 58.538 61.300 -0.137 0.000 0.993 168 I CB 4.072 42.041 38.000 -0.052 0.000 1.237 168 I HN -0.449 7.546 8.210 -0.359 0.000 0.443 169 R N -0.085 120.382 120.500 -0.054 0.000 2.902 169 R HA 0.465 4.789 4.340 -0.026 0.000 0.258 169 R C -1.655 174.662 176.300 0.027 0.000 1.071 169 R CA -2.034 54.066 56.100 0.000 0.000 1.024 169 R CB 4.509 34.856 30.300 0.077 0.000 1.184 169 R HN 0.576 8.707 8.270 -0.064 0.101 0.492 170 T N -2.708 111.885 114.554 0.066 0.000 2.956 170 T HA 0.909 5.563 4.350 0.097 -0.247 0.312 170 T C -1.390 173.354 174.700 0.073 0.000 1.151 170 T CA -1.619 60.519 62.100 0.063 0.000 1.024 170 T CB 2.497 71.343 68.868 -0.038 0.000 1.140 170 T HN 0.129 8.401 8.240 0.054 0.000 0.473 171 N N 2.219 120.990 118.700 0.119 0.000 2.927 171 N HA 0.181 4.859 4.740 -0.104 0.000 0.248 171 N C -2.247 173.260 175.510 -0.005 0.000 1.443 171 N CA 0.298 53.362 53.050 0.023 0.000 0.870 171 N CB 3.681 42.210 38.487 0.070 0.000 1.444 171 N HN 0.286 8.784 8.380 0.197 0.000 0.519 172 W N -0.175 121.211 121.300 0.144 0.000 2.081 172 W HA 0.133 4.919 4.660 0.209 0.000 0.433 172 W C 0.232 176.848 176.519 0.162 0.000 0.876 172 W CA -0.173 57.269 57.345 0.163 0.000 1.631 172 W CB -1.347 28.183 29.460 0.117 0.000 1.757 172 W HN 0.504 8.812 8.180 0.214 0.000 0.298 173 A N 3.762 126.834 122.820 0.421 0.000 1.971 173 A HA -0.299 4.155 4.320 0.223 0.000 0.222 173 A C 0.561 178.314 177.584 0.282 0.000 1.182 173 A CA 1.936 54.180 52.037 0.345 0.000 0.649 173 A CB -0.421 18.861 19.000 0.472 0.000 0.818 173 A HN -0.400 8.011 8.150 0.436 0.000 0.458 174 T N -0.091 114.676 114.554 0.355 0.000 2.928 174 T HA -0.119 4.355 4.350 0.206 0.000 0.305 174 T C -1.026 173.778 174.700 0.172 0.000 1.035 174 T CA 0.881 63.132 62.100 0.252 0.000 1.145 174 T CB 0.512 69.535 68.868 0.259 0.000 0.963 174 T HN -0.378 8.133 8.240 0.480 0.018 0.545 175 R N 3.918 124.479 120.500 0.101 0.000 2.599 175 R HA 0.184 4.565 4.340 0.069 0.000 0.295 175 R C -1.058 175.261 176.300 0.032 0.000 0.963 175 R CA -0.811 55.326 56.100 0.061 0.000 0.883 175 R CB 1.722 32.048 30.300 0.043 0.000 1.171 175 R HN 0.225 8.551 8.270 0.092 0.000 0.450 176 K N 5.066 125.476 120.400 0.016 0.000 2.259 176 K HA 0.426 4.747 4.320 0.001 0.000 0.252 176 K C -1.946 174.653 176.600 -0.002 0.000 0.936 176 K CA -2.636 53.651 56.287 0.000 0.000 0.810 176 K CB 0.692 33.183 32.500 -0.014 0.000 1.143 176 K HN 0.179 8.440 8.250 0.018 0.000 0.427 177 P HA 0.171 4.589 4.420 -0.004 0.000 0.271 177 P C -2.155 175.140 177.300 -0.007 0.000 1.216 177 P CA -1.060 62.036 63.100 -0.006 0.000 0.776 177 P CB -0.333 31.363 31.700 -0.007 0.000 0.881 178 P HA 0.029 4.444 4.420 -0.008 0.000 0.271 178 P C -0.774 176.522 177.300 -0.007 0.000 1.216 178 P CA -0.185 62.911 63.100 -0.007 0.000 0.776 178 P CB 0.468 32.165 31.700 -0.005 0.000 0.881 179 A N 3.896 126.711 122.820 -0.008 0.000 2.425 179 A HA 0.180 4.495 4.320 -0.008 0.000 0.249 179 A C -0.699 176.881 177.584 -0.007 0.000 1.084 179 A CA -1.359 50.674 52.037 -0.008 0.000 0.781 179 A CB -0.576 18.419 19.000 -0.009 0.000 1.019 179 A HN 0.096 8.241 8.150 -0.009 0.000 0.490 180 P HA 0.150 4.567 4.420 -0.005 0.000 0.275 180 P C -1.554 175.743 177.300 -0.005 0.000 1.270 180 P CA -0.204 62.892 63.100 -0.005 0.000 0.791 180 P CB 0.690 32.386 31.700 -0.005 0.000 1.089 181 S N -2.332 113.365 115.700 -0.004 0.000 2.745 181 S HA 0.430 4.897 4.470 -0.004 0.000 0.306 181 S C -1.232 173.366 174.600 -0.004 0.000 1.137 181 S CA -0.931 57.266 58.200 -0.004 0.000 0.900 181 S CB 2.950 66.147 63.200 -0.004 0.000 1.176 181 S HN 0.343 8.651 8.310 -0.004 0.000 0.520 182 G N 0.966 109.764 108.800 -0.003 0.000 4.332 182 G HA2 0.135 4.093 3.960 -0.003 0.000 0.321 182 G HA3 0.135 4.093 3.960 -0.003 0.000 0.321 182 G C -1.735 173.163 174.900 -0.003 0.000 1.439 182 G CA -0.485 44.614 45.100 -0.003 0.000 0.900 182 G HN 0.159 8.447 8.290 -0.003 0.000 0.515 183 P HA 0.412 4.831 4.420 -0.002 0.000 0.274 183 P C -1.413 175.886 177.300 -0.002 0.000 1.260 183 P CA -0.409 62.690 63.100 -0.002 0.000 0.793 183 P CB 0.864 32.563 31.700 -0.002 0.000 1.048 184 S N -0.749 114.950 115.700 -0.002 0.000 2.583 184 S HA 0.320 4.789 4.470 -0.002 0.000 0.294 184 S C -1.248 173.351 174.600 -0.002 0.000 1.121 184 S CA -0.543 57.655 58.200 -0.002 0.000 0.910 184 S CB 1.670 64.869 63.200 -0.002 0.000 1.102 184 S HN 0.637 8.946 8.310 -0.002 0.000 0.451 185 S N 2.132 117.831 115.700 -0.002 0.000 2.615 185 S HA 0.893 5.362 4.470 -0.001 0.000 0.269 185 S C -0.388 174.211 174.600 -0.001 0.000 1.161 185 S CA -1.177 57.022 58.200 -0.001 0.000 0.817 185 S CB 1.960 65.159 63.200 -0.001 0.000 1.131 185 S HN 0.892 9.201 8.310 -0.002 0.000 0.467 186 G N 0.000 108.799 108.800 -0.001 0.000 5.446 186 G HA2 0.000 nan 3.960 nan 0.000 0.244 186 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 186 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 186 G HN 0.000 8.289 8.290 -0.001 0.000 0.925