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 1why_1_A DATA FIRST_RESID 74 DATA SEQUENCE GSSGSSGKIG YGKANPTTRL WVGGLGPNTS LAALAREFDR FGSIRTIDHV DATA SEQUENCE KGDSFAYIQY ESLDAAQAAC AKMRGFPLGG PDRRLRVDFA KSGPSSG 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 74 G HA2 0.000 nan 3.960 nan 0.000 0.244 74 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 74 G C 0.000 174.905 174.900 0.008 0.000 0.946 74 G CA 0.000 45.103 45.100 0.006 0.000 0.502 75 S N -0.045 115.661 115.700 0.009 0.000 2.558 75 S HA -0.093 4.384 4.470 0.012 0.000 0.297 75 S C -0.219 174.388 174.600 0.012 0.000 1.283 75 S CA 0.481 58.687 58.200 0.011 0.000 1.044 75 S CB 0.716 63.924 63.200 0.013 0.000 0.789 75 S HN -0.153 8.161 8.310 0.008 0.000 0.500 76 S N 4.273 119.981 115.700 0.014 0.000 2.596 76 S HA 0.114 4.592 4.470 0.013 0.000 0.248 76 S C -0.204 174.406 174.600 0.018 0.000 1.162 76 S CA -0.019 58.189 58.200 0.014 0.000 1.185 76 S CB -0.613 62.595 63.200 0.013 0.000 0.833 76 S HN 0.174 8.493 8.310 0.014 0.000 0.472 77 G N 1.702 110.513 108.800 0.019 0.000 2.750 77 G HA2 -0.334 3.640 3.960 0.023 0.000 0.228 77 G HA3 -0.334 3.641 3.960 0.024 0.000 0.228 77 G C -1.474 173.444 174.900 0.030 0.000 1.367 77 G CA -0.215 44.899 45.100 0.024 0.000 0.871 77 G HN -0.462 7.744 8.290 0.017 0.094 0.560 78 S N -0.368 115.354 115.700 0.038 0.000 2.672 78 S HA 0.255 4.747 4.470 0.036 0.000 0.291 78 S C -1.420 173.208 174.600 0.047 0.000 1.145 78 S CA -0.003 58.223 58.200 0.043 0.000 1.013 78 S CB 1.537 64.769 63.200 0.054 0.000 1.017 78 S HN -0.044 8.290 8.310 0.040 0.000 0.487 79 S N 5.046 120.770 115.700 0.039 0.000 2.568 79 S HA 0.349 4.848 4.470 0.047 0.000 0.293 79 S C -0.690 173.930 174.600 0.033 0.000 1.089 79 S CA -0.282 57.941 58.200 0.039 0.000 0.945 79 S CB 0.726 63.946 63.200 0.032 0.000 1.077 79 S HN 0.268 8.599 8.310 0.034 0.000 0.485 80 G N 1.548 110.368 108.800 0.033 0.000 3.000 80 G HA2 0.088 4.059 3.960 0.019 0.000 0.170 80 G HA3 0.088 4.062 3.960 0.023 0.000 0.170 80 G C -1.772 173.140 174.900 0.020 0.000 1.160 80 G CA 0.476 45.590 45.100 0.024 0.000 0.945 80 G HN 0.028 8.342 8.290 0.039 0.000 0.593 81 K N 1.802 122.209 120.400 0.012 0.000 2.572 81 K HA 0.333 4.660 4.320 0.011 0.000 0.244 81 K C -0.118 176.484 176.600 0.004 0.000 0.965 81 K CA -0.747 55.543 56.287 0.006 0.000 0.943 81 K CB -0.961 31.535 32.500 -0.006 0.000 1.154 81 K HN 0.079 8.334 8.250 0.009 0.000 0.447 82 I N -0.235 120.348 120.570 0.022 0.000 3.058 82 I HA -0.075 4.132 4.170 0.062 0.000 0.299 82 I C 0.159 176.258 176.117 -0.030 0.000 1.238 82 I CA 1.182 62.505 61.300 0.039 0.000 1.423 82 I CB 0.440 38.492 38.000 0.087 0.000 1.330 82 I HN 0.257 8.486 8.210 0.031 0.000 0.589 83 G N 3.163 111.931 108.800 -0.054 0.000 3.559 83 G HA2 -0.101 3.645 3.960 -0.358 0.000 0.239 83 G HA3 -0.101 3.778 3.960 -0.136 0.000 0.239 83 G C -0.620 174.184 174.900 -0.159 0.000 3.928 83 G CA -0.276 44.708 45.100 -0.194 0.000 0.458 83 G HN -0.088 8.235 8.290 0.055 0.000 0.270 84 Y N 1.805 122.089 120.300 -0.026 0.000 2.530 84 Y HA 0.088 4.601 4.550 -0.063 0.000 0.340 84 Y C -0.555 175.337 175.900 -0.013 0.000 1.247 84 Y CA -2.483 55.597 58.100 -0.032 0.000 1.727 84 Y CB -1.913 36.538 38.460 -0.016 0.000 1.613 84 Y HN -0.153 7.611 8.280 -0.860 0.000 0.464 85 G N 2.845 111.640 108.800 -0.008 0.000 2.661 85 G HA2 -0.138 3.790 3.960 -0.054 0.000 0.272 85 G HA3 -0.138 3.809 3.960 -0.022 0.000 0.272 85 G C -1.047 173.888 174.900 0.059 0.000 1.296 85 G CA -0.658 44.435 45.100 -0.010 0.000 0.998 85 G HN -0.253 7.994 8.290 -0.023 0.029 0.553 86 K N -1.541 118.883 120.400 0.041 0.000 2.440 86 K HA -0.143 4.232 4.320 0.091 0.000 0.270 86 K C -1.122 175.518 176.600 0.066 0.000 0.980 86 K CA 0.753 57.077 56.287 0.061 0.000 0.953 86 K CB 0.142 32.661 32.500 0.032 0.000 0.925 86 K HN -0.062 8.196 8.250 0.015 0.000 0.497 87 A N 1.215 124.087 122.820 0.087 0.000 2.518 87 A HA 0.104 4.448 4.320 0.040 0.000 0.295 87 A C -1.753 175.849 177.584 0.030 0.000 1.052 87 A CA -0.393 51.692 52.037 0.079 0.000 0.824 87 A CB 1.843 20.929 19.000 0.144 0.000 1.325 87 A HN -0.088 8.120 8.150 0.097 0.000 0.394 88 N N 3.276 121.951 118.700 -0.042 0.000 2.492 88 N HA 0.102 4.759 4.740 -0.139 0.000 0.260 88 N C -2.147 173.171 175.510 -0.319 0.000 1.215 88 N CA -0.954 52.013 53.050 -0.139 0.000 0.923 88 N CB 0.398 38.825 38.487 -0.101 0.000 1.092 88 N HN -0.028 8.338 8.380 -0.024 0.000 0.448 89 P HA -0.023 3.147 4.420 -2.084 0.000 0.271 89 P C -1.589 175.426 177.300 -0.475 0.000 1.216 89 P CA 0.139 62.627 63.100 -1.021 0.000 0.771 89 P CB 0.686 31.892 31.700 -0.825 0.000 0.864 90 T N 2.444 116.798 114.554 -0.334 0.000 2.894 90 T HA 0.242 4.541 4.350 -0.085 0.000 0.309 90 T C 0.352 175.096 174.700 0.073 0.000 1.208 90 T CA -2.407 59.651 62.100 -0.071 0.000 1.016 90 T CB 1.395 70.252 68.868 -0.017 0.000 1.192 90 T HN -0.270 7.706 8.240 -0.440 0.000 0.491 91 T N -0.257 114.348 114.554 0.086 0.000 2.721 91 T HA -0.383 4.087 4.350 0.198 0.000 0.268 91 T C 0.527 175.381 174.700 0.258 0.000 1.038 91 T CA 2.030 64.237 62.100 0.177 0.000 1.145 91 T CB 0.019 68.973 68.868 0.142 0.000 0.858 91 T HN 0.185 8.451 8.240 0.043 0.000 0.459 92 R N 2.250 122.862 120.500 0.186 0.000 2.539 92 R HA 0.028 4.691 4.340 0.202 -0.202 0.275 92 R C -1.320 175.171 176.300 0.318 0.000 1.077 92 R CA 0.215 56.434 56.100 0.198 0.000 1.097 92 R CB 1.117 31.456 30.300 0.065 0.000 1.018 92 R HN -0.938 7.386 8.270 0.124 0.021 0.483 93 L N 2.708 124.150 121.223 0.365 0.000 2.431 93 L HA 0.248 4.840 4.340 0.419 0.000 0.266 93 L C -2.100 175.044 176.870 0.458 0.000 0.978 93 L CA -1.317 53.761 54.840 0.396 0.000 0.822 93 L CB 3.794 46.065 42.059 0.353 0.000 1.310 93 L HN -0.238 8.195 8.230 0.338 0.000 0.409 94 W N 5.817 127.266 121.300 0.248 0.000 2.357 94 W HA 0.195 4.946 4.660 0.150 0.000 0.317 94 W C -2.216 174.327 176.519 0.041 0.000 1.101 94 W CA -0.744 56.701 57.345 0.167 0.000 1.380 94 W CB 0.911 30.476 29.460 0.174 0.000 1.266 94 W HN 0.943 9.435 8.180 0.520 0.000 0.419 95 V N 9.784 129.346 119.914 -0.586 0.000 2.427 95 V HA 0.631 4.650 4.120 -0.393 -0.134 0.286 95 V C -0.507 174.980 176.094 -1.011 0.000 1.034 95 V CA -2.049 59.896 62.300 -0.591 0.000 0.893 95 V CB 0.378 32.017 31.823 -0.308 0.000 0.982 95 V HN 0.461 8.318 8.190 -0.555 0.000 0.452 96 G N 3.520 111.778 108.800 -0.902 0.000 3.243 96 G HA2 0.614 4.387 3.960 -0.639 0.000 0.248 96 G HA3 0.614 4.057 3.960 -0.863 0.000 0.248 96 G C -0.731 174.005 174.900 -0.273 0.000 1.267 96 G CA -1.321 43.357 45.100 -0.704 0.000 0.906 96 G HN 0.532 8.448 8.290 -0.623 0.000 0.592 97 G N -0.757 107.967 108.800 -0.127 0.000 2.203 97 G HA2 -0.419 3.539 3.960 -0.004 0.000 0.263 97 G HA3 -0.419 3.529 3.960 -0.020 0.000 0.263 97 G C -0.054 174.815 174.900 -0.052 0.000 1.012 97 G CA 0.652 45.727 45.100 -0.042 0.000 0.749 97 G HN 0.204 8.439 8.290 -0.092 0.000 0.512 98 L N -1.485 119.680 121.223 -0.096 0.000 2.375 98 L HA 0.128 4.436 4.340 -0.053 0.000 0.271 98 L C -0.523 176.310 176.870 -0.062 0.000 1.107 98 L CA -0.678 54.111 54.840 -0.085 0.000 0.806 98 L CB 0.725 42.697 42.059 -0.145 0.000 1.146 98 L HN -1.020 7.085 8.230 -0.138 0.042 0.447 99 G N -1.374 107.405 108.800 -0.034 0.000 2.921 99 G HA2 0.306 4.246 3.960 -0.033 0.000 0.291 99 G HA3 0.306 4.259 3.960 -0.011 0.000 0.291 99 G C -2.468 172.428 174.900 -0.007 0.000 1.370 99 G CA -0.934 44.153 45.100 -0.022 0.000 0.847 99 G HN -0.123 8.152 8.290 -0.024 0.000 0.532 100 P HA 0.002 4.428 4.420 0.011 0.000 0.239 100 P C -1.139 176.164 177.300 0.005 0.000 1.184 100 P CA 0.583 63.686 63.100 0.004 0.000 0.760 100 P CB 0.480 32.180 31.700 0.000 0.000 0.884 101 N N -2.184 116.519 118.700 0.005 0.000 2.420 101 N HA -0.002 4.740 4.740 0.003 0.000 0.185 101 N C -0.468 175.046 175.510 0.007 0.000 1.033 101 N CA 1.103 54.156 53.050 0.006 0.000 0.879 101 N CB 0.378 38.870 38.487 0.009 0.000 1.071 101 N HN -0.255 8.035 8.380 0.004 0.093 0.437 102 T N 2.712 117.272 114.554 0.010 0.000 2.905 102 T HA -0.150 4.209 4.350 0.015 0.000 0.299 102 T C -0.381 174.323 174.700 0.006 0.000 1.024 102 T CA 1.527 63.634 62.100 0.011 0.000 1.151 102 T CB 0.174 69.048 68.868 0.009 0.000 0.987 102 T HN -0.280 7.966 8.240 0.009 0.000 0.535 103 S N 6.194 121.891 115.700 -0.005 0.000 2.456 103 S HA 0.214 4.660 4.470 -0.040 0.000 0.316 103 S C 0.736 175.314 174.600 -0.036 0.000 1.089 103 S CA -1.143 57.039 58.200 -0.029 0.000 1.101 103 S CB 1.809 64.989 63.200 -0.033 0.000 0.995 103 S HN 0.114 8.424 8.310 0.001 0.000 0.468 104 L N 7.326 128.510 121.223 -0.064 0.000 1.976 104 L HA -0.394 3.921 4.340 -0.042 0.000 0.223 104 L C 1.115 177.949 176.870 -0.059 0.000 1.081 104 L CA 3.457 58.256 54.840 -0.068 0.000 0.784 104 L CB -0.708 41.274 42.059 -0.127 0.000 0.896 104 L HN 0.715 8.885 8.230 -0.100 0.000 0.438 105 A N -1.788 120.991 122.820 -0.068 0.000 1.894 105 A HA -0.415 3.875 4.320 -0.049 0.000 0.220 105 A C 1.841 179.409 177.584 -0.026 0.000 1.237 105 A CA 3.192 55.201 52.037 -0.048 0.000 0.660 105 A CB -1.338 17.633 19.000 -0.048 0.000 0.835 105 A HN 0.344 8.440 8.150 -0.090 0.000 0.461 106 A N -2.391 120.416 122.820 -0.022 0.000 1.903 106 A HA -0.311 4.003 4.320 -0.011 0.000 0.219 106 A C 2.483 180.065 177.584 -0.003 0.000 1.191 106 A CA 2.802 54.833 52.037 -0.011 0.000 0.638 106 A CB -1.024 17.973 19.000 -0.005 0.000 0.823 106 A HN -0.276 7.857 8.150 -0.028 0.000 0.451 107 L N -1.126 120.107 121.223 0.017 0.000 1.988 107 L HA -0.469 3.929 4.340 0.097 0.000 0.207 107 L C 2.189 179.154 176.870 0.157 0.000 1.071 107 L CA 2.827 57.732 54.840 0.109 0.000 0.744 107 L CB -0.408 41.709 42.059 0.096 0.000 0.893 107 L HN -0.480 7.673 8.230 0.001 0.077 0.433 108 A N -1.357 121.487 122.820 0.040 0.000 2.023 108 A HA -0.473 3.848 4.320 0.003 0.000 0.223 108 A C 2.327 179.951 177.584 0.067 0.000 1.180 108 A CA 3.107 55.158 52.037 0.024 0.000 0.659 108 A CB -0.992 17.991 19.000 -0.028 0.000 0.817 108 A HN 0.408 8.447 8.150 -0.011 0.104 0.466 109 R N -2.721 117.801 120.500 0.037 0.000 2.066 109 R HA -0.197 4.147 4.340 0.006 0.000 0.224 109 R C 2.093 178.375 176.300 -0.030 0.000 1.122 109 R CA 2.722 58.824 56.100 0.004 0.000 0.974 109 R CB -0.372 29.918 30.300 -0.017 0.000 0.871 109 R HN -0.294 7.958 8.270 0.024 0.032 0.435 110 E N -1.093 119.077 120.200 -0.050 0.000 2.085 110 E HA -0.280 3.919 4.350 -0.251 0.000 0.194 110 E C 1.876 178.300 176.600 -0.294 0.000 0.994 110 E CA 3.015 59.285 56.400 -0.217 0.000 0.801 110 E CB -0.386 29.105 29.700 -0.348 0.000 0.743 110 E HN -0.669 7.609 8.360 -0.012 0.075 0.453 111 F N -3.157 116.742 119.950 -0.085 0.000 2.128 111 F HA -0.185 4.578 4.527 0.394 0.000 0.295 111 F C 1.830 177.748 175.800 0.197 0.000 1.100 111 F CA 3.483 61.597 58.000 0.189 0.000 1.260 111 F CB 0.339 39.492 39.000 0.254 0.000 1.009 111 F HN 0.262 8.669 8.300 0.372 0.116 0.476 112 D N 1.005 121.567 120.400 0.270 0.000 2.149 112 D HA -0.376 4.592 4.640 0.303 -0.147 0.194 112 D C 2.104 178.451 176.300 0.079 0.000 1.001 112 D CA 2.901 57.016 54.000 0.191 0.000 0.849 112 D CB -0.042 40.811 40.800 0.088 0.000 0.939 112 D HN -0.502 8.013 8.370 0.241 0.000 0.449 113 R N -2.248 118.176 120.500 -0.127 0.000 2.228 113 R HA -0.301 3.966 4.340 -0.121 0.000 0.259 113 R C 2.419 178.597 176.300 -0.205 0.000 1.183 113 R CA 1.932 57.888 56.100 -0.241 0.000 1.002 113 R CB -0.158 29.882 30.300 -0.433 0.000 0.879 113 R HN -0.386 7.789 8.270 -0.145 0.007 0.467 114 F N -3.011 116.980 119.950 0.068 0.000 2.074 114 F HA -0.128 4.397 4.527 -0.004 0.000 0.290 114 F C 0.950 176.785 175.800 0.060 0.000 1.118 114 F CA 1.824 59.840 58.000 0.026 0.000 1.199 114 F CB 0.749 39.722 39.000 -0.046 0.000 1.012 114 F HN -0.254 7.756 8.300 -0.202 0.169 0.472 115 G N -3.923 105.107 108.800 0.383 0.000 2.677 115 G HA2 0.152 4.239 3.960 0.211 0.000 0.291 115 G HA3 0.152 4.284 3.960 0.286 0.000 0.291 115 G C -2.537 172.592 174.900 0.382 0.000 1.435 115 G CA -0.765 44.524 45.100 0.316 0.000 0.826 115 G HN -0.834 7.791 8.290 0.559 0.000 0.491 116 S N 1.750 117.594 115.700 0.240 0.000 2.752 116 S HA -0.338 4.208 4.470 0.125 0.000 0.329 116 S C 0.299 174.984 174.600 0.141 0.000 1.204 116 S CA 1.031 59.327 58.200 0.160 0.000 1.252 116 S CB 0.116 63.379 63.200 0.106 0.000 1.053 116 S HN 0.107 8.532 8.310 0.193 0.000 0.533 117 I N 5.890 126.483 120.570 0.038 0.000 2.662 117 I HA -0.345 3.576 4.170 -0.563 -0.089 0.285 117 I C 0.383 176.412 176.117 -0.145 0.000 1.161 117 I CA 1.436 62.603 61.300 -0.222 0.000 1.415 117 I CB -0.095 37.775 38.000 -0.217 0.000 1.385 117 I HN 0.063 8.317 8.210 0.074 0.000 0.552 118 R N 8.785 129.181 120.500 -0.173 0.000 2.055 118 R HA -0.141 4.180 4.340 -0.032 0.000 0.228 118 R C -0.220 176.033 176.300 -0.078 0.000 1.143 118 R CA 2.135 58.191 56.100 -0.073 0.000 0.945 118 R CB 0.953 31.234 30.300 -0.031 0.000 0.841 118 R HN 0.861 8.853 8.270 -0.295 0.102 0.429 119 T N -7.474 107.014 114.554 -0.109 0.000 2.843 119 T HA 0.200 4.514 4.350 -0.061 0.000 0.302 119 T C -2.151 172.494 174.700 -0.093 0.000 1.232 119 T CA -1.557 60.500 62.100 -0.072 0.000 1.009 119 T CB 3.156 72.006 68.868 -0.029 0.000 1.254 119 T HN -0.520 7.521 8.240 -0.159 0.104 0.504 120 I N -0.828 119.708 120.570 -0.057 0.000 2.894 120 I HA 0.449 4.734 4.170 -0.076 -0.161 0.302 120 I C -1.439 174.678 176.117 -0.000 0.000 1.188 120 I CA -1.025 60.239 61.300 -0.060 0.000 1.014 120 I CB 4.483 42.425 38.000 -0.098 0.000 1.242 120 I HN 0.048 8.236 8.210 -0.038 0.000 0.430 121 D N 3.518 123.930 120.400 0.020 0.000 2.936 121 D HA 0.348 5.018 4.640 0.050 0.000 0.238 121 D C -2.149 174.136 176.300 -0.026 0.000 1.248 121 D CA -0.932 53.102 54.000 0.057 0.000 0.903 121 D CB 3.257 44.182 40.800 0.207 0.000 1.544 121 D HN 0.003 8.364 8.370 -0.014 0.000 0.543 122 H N 3.779 122.758 119.070 -0.152 0.000 2.551 122 H HA 0.192 4.582 4.556 -0.276 0.000 0.321 122 H C -1.135 174.002 175.328 -0.319 0.000 1.028 122 H CA -0.182 55.726 56.048 -0.233 0.000 1.215 122 H CB 0.971 30.632 29.762 -0.169 0.000 1.414 122 H HN 0.196 8.509 8.280 0.055 0.000 0.480 123 V N 8.282 127.608 119.914 -0.981 0.000 2.531 123 V HA 0.265 4.001 4.120 -0.640 0.000 0.301 123 V C -0.975 174.608 176.094 -0.851 0.000 1.034 123 V CA -0.895 60.840 62.300 -0.941 0.000 0.865 123 V CB 3.259 34.215 31.823 -1.443 0.000 0.995 123 V HN -0.005 7.595 8.190 -0.983 0.000 0.424 124 K N 6.122 126.190 120.400 -0.553 0.000 2.128 124 K HA -0.093 3.999 4.320 -0.381 0.000 0.202 124 K C 0.720 177.189 176.600 -0.219 0.000 1.050 124 K CA 1.490 57.574 56.287 -0.339 0.000 0.966 124 K CB -0.178 32.221 32.500 -0.168 0.000 0.759 124 K HN 0.416 8.407 8.250 -0.430 0.000 0.454 125 G N 1.004 109.699 108.800 -0.176 0.000 2.766 125 G HA2 -0.242 3.688 3.960 -0.051 0.000 0.222 125 G HA3 -0.242 3.684 3.960 -0.058 0.000 0.222 125 G C -0.153 174.720 174.900 -0.045 0.000 1.225 125 G CA 1.906 46.958 45.100 -0.081 0.000 0.784 125 G HN 0.244 8.416 8.290 -0.196 0.000 0.631 126 D N -1.302 119.081 120.400 -0.029 0.000 2.354 126 D HA 0.067 4.761 4.640 0.090 0.000 0.209 126 D C -0.970 175.340 176.300 0.016 0.000 1.015 126 D CA 0.115 54.170 54.000 0.092 0.000 0.867 126 D CB 0.495 41.499 40.800 0.341 0.000 0.933 126 D HN 0.077 8.391 8.370 -0.094 0.000 0.520 127 S N -4.851 110.743 115.700 -0.177 0.000 3.787 127 S HA -0.378 4.045 4.470 -0.341 -0.157 0.321 127 S C -1.843 172.593 174.600 -0.273 0.000 1.119 127 S CA 0.451 58.508 58.200 -0.239 0.000 0.918 127 S CB -1.495 61.633 63.200 -0.121 0.000 0.913 127 S HN -0.197 7.803 8.310 -0.271 0.148 0.506 128 F N -3.225 116.514 119.950 -0.352 0.000 2.507 128 F HA 1.117 5.421 4.527 -0.728 -0.214 0.327 128 F C -2.410 173.027 175.800 -0.606 0.000 1.068 128 F CA -3.634 54.020 58.000 -0.578 0.000 0.965 128 F CB 2.931 41.628 39.000 -0.504 0.000 1.192 128 F HN -0.988 6.906 8.300 -0.676 0.000 0.476 129 A N 0.373 122.962 122.820 -0.384 0.000 2.359 129 A HA 0.615 4.942 4.320 -0.287 -0.180 0.303 129 A C -2.259 175.158 177.584 -0.278 0.000 1.066 129 A CA -1.638 50.209 52.037 -0.317 0.000 0.730 129 A CB 3.343 22.152 19.000 -0.319 0.000 1.211 129 A HN 0.853 8.559 8.150 -0.562 0.107 0.439 130 Y N 2.482 122.831 120.300 0.081 0.000 2.334 130 Y HA 0.664 5.463 4.550 0.041 -0.224 0.336 130 Y C -0.730 175.145 175.900 -0.041 0.000 0.960 130 Y CA -2.093 56.039 58.100 0.054 0.000 1.164 130 Y CB 1.311 39.848 38.460 0.129 0.000 1.155 130 Y HN -0.389 7.947 8.280 0.094 0.000 0.478 131 I N 3.855 124.476 120.570 0.086 0.000 2.418 131 I HA 0.349 4.667 4.170 -0.102 -0.209 0.287 131 I C -1.261 174.820 176.117 -0.061 0.000 1.008 131 I CA -1.440 59.807 61.300 -0.088 0.000 1.104 131 I CB 2.316 40.150 38.000 -0.276 0.000 1.264 131 I HN -0.200 8.103 8.210 0.156 0.000 0.438 132 Q N 6.134 125.861 119.800 -0.120 0.000 2.227 132 Q HA 0.264 4.647 4.340 0.072 0.000 0.245 132 Q C -1.833 174.032 176.000 -0.226 0.000 0.926 132 Q CA -1.771 53.998 55.803 -0.058 0.000 0.895 132 Q CB 3.109 31.837 28.738 -0.018 0.000 1.230 132 Q HN 0.447 8.510 8.270 -0.127 0.130 0.450 133 Y N 1.682 122.030 120.300 0.079 0.000 2.406 133 Y HA 0.158 4.825 4.550 0.086 -0.065 0.340 133 Y C -0.147 175.790 175.900 0.061 0.000 0.975 133 Y CA -0.839 57.311 58.100 0.083 0.000 1.056 133 Y CB 3.209 41.733 38.460 0.106 0.000 1.210 133 Y HN 0.124 8.536 8.280 0.221 0.000 0.448 134 E N 3.372 123.692 120.200 0.200 0.000 2.147 134 E HA -0.383 4.021 4.350 0.090 0.000 0.199 134 E C -0.295 176.378 176.600 0.121 0.000 1.005 134 E CA 2.761 59.237 56.400 0.126 0.000 0.810 134 E CB 0.373 30.136 29.700 0.105 0.000 0.736 134 E HN 0.215 8.698 8.360 0.204 0.000 0.460 135 S N -3.842 111.949 115.700 0.152 0.000 2.600 135 S HA 0.230 4.745 4.470 0.074 0.000 0.300 135 S C 0.091 174.746 174.600 0.091 0.000 1.087 135 S CA -0.915 57.343 58.200 0.097 0.000 0.965 135 S CB 2.469 65.712 63.200 0.071 0.000 1.089 135 S HN -0.421 7.999 8.310 0.218 0.021 0.496 136 L N 3.702 124.952 121.223 0.046 0.000 2.023 136 L HA -0.256 4.113 4.340 0.049 0.000 0.205 136 L C 0.925 177.787 176.870 -0.013 0.000 1.073 136 L CA 3.518 58.371 54.840 0.020 0.000 0.745 136 L CB -0.058 41.995 42.059 -0.010 0.000 0.900 136 L HN 0.521 8.771 8.230 0.034 0.000 0.435 137 D N -0.743 119.646 120.400 -0.019 0.000 2.177 137 D HA -0.316 4.528 4.640 -0.034 -0.224 0.189 137 D C 2.502 178.754 176.300 -0.080 0.000 1.002 137 D CA 3.983 57.962 54.000 -0.034 0.000 0.845 137 D CB -1.114 39.676 40.800 -0.017 0.000 0.960 137 D HN 0.267 8.633 8.370 -0.006 0.000 0.447 138 A N -1.016 121.748 122.820 -0.094 0.000 1.903 138 A HA -0.367 3.862 4.320 -0.152 0.000 0.219 138 A C 1.838 179.129 177.584 -0.488 0.000 1.191 138 A CA 3.141 55.050 52.037 -0.214 0.000 0.638 138 A CB -0.939 17.982 19.000 -0.132 0.000 0.823 138 A HN 0.075 8.202 8.150 -0.039 0.000 0.451 139 A N -2.052 120.501 122.820 -0.445 0.000 1.873 139 A HA -0.444 3.333 4.320 -0.904 0.000 0.218 139 A C 2.535 180.037 177.584 -0.135 0.000 1.193 139 A CA 3.083 54.900 52.037 -0.367 0.000 0.629 139 A CB -0.865 18.185 19.000 0.084 0.000 0.826 139 A HN -0.559 7.388 8.150 -0.224 0.069 0.447 140 Q N -1.099 118.702 119.800 0.002 0.000 2.030 140 Q HA -0.477 4.161 4.340 0.497 0.000 0.204 140 Q C 2.487 178.426 176.000 -0.102 0.000 0.986 140 Q CA 3.301 59.192 55.803 0.148 0.000 0.843 140 Q CB -0.148 28.661 28.738 0.118 0.000 0.904 140 Q HN -0.328 7.926 8.270 -0.027 0.000 0.420 141 A N -0.711 121.969 122.820 -0.234 0.000 1.869 141 A HA -0.437 3.742 4.320 -0.234 0.000 0.218 141 A C 1.868 178.977 177.584 -0.791 0.000 1.203 141 A CA 3.066 54.877 52.037 -0.377 0.000 0.638 141 A CB -0.939 17.877 19.000 -0.307 0.000 0.831 141 A HN -0.107 7.928 8.150 -0.192 0.000 0.450 142 A N -1.996 120.101 122.820 -1.205 0.000 1.902 142 A HA -0.400 1.977 4.320 -3.238 0.000 0.217 142 A C 1.489 178.682 177.584 -0.653 0.000 1.181 142 A CA 3.113 54.169 52.037 -1.635 0.000 0.623 142 A CB -0.669 17.796 19.000 -0.891 0.000 0.818 142 A HN -0.295 7.295 8.150 -0.935 0.000 0.443 143 C N -0.820 118.261 119.300 -0.367 0.000 2.388 143 C HA -0.546 3.801 4.460 -0.188 0.000 0.277 143 C C 1.423 176.232 174.990 -0.303 0.000 1.210 143 C CA 5.286 64.121 59.018 -0.304 0.000 1.743 143 C CB -0.292 27.139 27.740 -0.516 0.000 2.047 143 C HN -0.179 7.784 8.230 -0.333 0.067 0.458 144 A N -0.859 121.801 122.820 -0.267 0.000 1.832 144 A HA -0.284 3.934 4.320 -0.169 0.000 0.214 144 A C 1.258 178.758 177.584 -0.141 0.000 1.200 144 A CA 2.582 54.515 52.037 -0.174 0.000 0.610 144 A CB -0.423 18.514 19.000 -0.105 0.000 0.842 144 A HN -0.129 7.869 8.150 -0.253 0.000 0.444 145 K N -1.882 118.412 120.400 -0.176 0.000 2.032 145 K HA -0.362 3.962 4.320 0.007 0.000 0.218 145 K C 2.233 178.850 176.600 0.029 0.000 1.054 145 K CA 2.612 58.869 56.287 -0.049 0.000 0.941 145 K CB -0.172 32.320 32.500 -0.013 0.000 0.720 145 K HN -0.129 7.963 8.250 -0.262 0.000 0.449 146 M N -4.559 115.003 119.600 -0.063 0.000 2.108 146 M HA -0.286 4.254 4.480 0.100 0.000 0.261 146 M C 0.611 176.932 176.300 0.035 0.000 1.066 146 M CA 0.310 55.591 55.300 -0.030 0.000 1.107 146 M CB 0.025 32.462 32.600 -0.273 0.000 1.356 146 M HN -0.218 7.813 8.290 -0.244 0.112 0.406 147 R N 0.211 120.687 120.500 -0.040 0.000 3.924 147 R HA -0.496 3.823 4.340 -0.034 0.000 0.279 147 R C 0.790 177.094 176.300 0.006 0.000 0.562 147 R CA 1.501 57.577 56.100 -0.040 0.000 1.007 147 R CB -1.124 29.117 30.300 -0.099 0.000 0.920 147 R HN -0.501 7.639 8.270 -0.101 0.069 0.332 148 G N 3.563 112.387 108.800 0.039 0.000 2.248 148 G HA2 -0.380 3.676 3.960 0.047 0.000 0.263 148 G HA3 -0.380 3.588 3.960 0.013 0.000 0.263 148 G C -0.643 174.304 174.900 0.079 0.000 1.082 148 G CA -0.064 45.063 45.100 0.045 0.000 0.863 148 G HN 0.205 8.522 8.290 0.045 0.000 0.495 149 F N 2.520 122.455 119.950 -0.025 0.000 2.399 149 F HA 0.368 4.882 4.527 -0.022 0.000 0.342 149 F C -2.117 173.676 175.800 -0.012 0.000 1.106 149 F CA -2.932 55.055 58.000 -0.022 0.000 1.196 149 F CB 1.674 40.653 39.000 -0.035 0.000 1.163 149 F HN -0.294 8.157 8.300 0.253 0.000 0.547 150 P HA -0.043 4.260 4.420 -0.194 0.000 0.267 150 P C -2.019 175.161 177.300 -0.201 0.000 1.328 150 P CA -0.080 62.731 63.100 -0.482 0.000 0.990 150 P CB -1.063 30.301 31.700 -0.559 0.000 1.168 151 L N 4.739 126.077 121.223 0.191 0.000 2.446 151 L HA 0.185 4.712 4.340 0.313 0.000 0.268 151 L C -0.831 176.122 176.870 0.138 0.000 0.975 151 L CA -0.543 54.477 54.840 0.301 0.000 0.848 151 L CB 1.544 43.850 42.059 0.411 0.000 1.225 151 L HN -0.368 7.948 8.230 0.142 0.000 0.410 152 G N 4.014 112.869 108.800 0.092 0.000 2.601 152 G HA2 -0.246 3.743 3.960 0.048 0.000 0.224 152 G HA3 -0.246 3.747 3.960 0.054 0.000 0.224 152 G C -0.854 174.065 174.900 0.031 0.000 1.171 152 G CA -0.669 44.464 45.100 0.054 0.000 1.009 152 G HN 0.125 8.473 8.290 0.097 0.000 0.589 153 G N 0.849 109.664 108.800 0.025 0.000 2.712 153 G HA2 0.121 4.087 3.960 0.010 0.000 0.258 153 G HA3 0.121 4.089 3.960 0.014 0.000 0.258 153 G C -1.068 173.835 174.900 0.005 0.000 1.241 153 G CA -1.517 43.592 45.100 0.013 0.000 0.923 153 G HN 0.128 8.435 8.290 0.029 0.000 0.548 154 P HA -0.025 4.384 4.420 -0.019 0.000 0.215 154 P C -0.236 177.059 177.300 -0.008 0.000 1.157 154 P CA 1.660 64.754 63.100 -0.010 0.000 0.859 154 P CB 0.359 32.054 31.700 -0.008 0.000 0.786 155 D N -4.053 116.347 120.400 0.001 0.000 2.328 155 D HA -0.053 4.588 4.640 0.000 0.000 0.221 155 D C -0.345 175.962 176.300 0.013 0.000 1.072 155 D CA -0.170 53.833 54.000 0.005 0.000 0.850 155 D CB -0.375 40.430 40.800 0.008 0.000 0.922 155 D HN 0.242 8.614 8.370 0.003 0.000 0.516 156 R N 0.424 120.933 120.500 0.015 0.000 2.198 156 R HA 0.137 4.494 4.340 0.029 0.000 0.339 156 R C -1.101 175.222 176.300 0.038 0.000 1.020 156 R CA -0.388 55.729 56.100 0.028 0.000 0.864 156 R CB 0.390 30.708 30.300 0.031 0.000 1.105 156 R HN -0.327 7.742 8.270 0.011 0.207 0.463 157 R N 1.839 122.366 120.500 0.046 0.000 2.854 157 R HA 0.566 5.109 4.340 0.087 -0.151 0.271 157 R C -0.397 175.951 176.300 0.081 0.000 0.994 157 R CA -1.785 54.355 56.100 0.066 0.000 0.945 157 R CB 2.714 33.038 30.300 0.041 0.000 1.194 157 R HN 0.061 8.355 8.270 0.041 0.000 0.476 158 L N 0.624 121.920 121.223 0.120 0.000 2.371 158 L HA 0.031 4.408 4.340 0.063 0.000 0.272 158 L C -0.511 176.396 176.870 0.061 0.000 1.124 158 L CA -0.073 54.822 54.840 0.092 0.000 0.816 158 L CB 0.507 42.639 42.059 0.122 0.000 1.129 158 L HN -0.158 8.178 8.230 0.177 0.000 0.448 159 R N 2.474 122.993 120.500 0.032 0.000 2.310 159 R HA 0.338 4.700 4.340 0.038 0.000 0.324 159 R C -1.931 174.397 176.300 0.046 0.000 0.955 159 R CA -1.376 54.754 56.100 0.050 0.000 0.830 159 R CB 0.655 31.021 30.300 0.109 0.000 1.154 159 R HN 0.327 8.599 8.270 0.004 0.000 0.458 160 V N 4.621 124.570 119.914 0.058 0.000 2.680 160 V HA 0.712 5.076 4.120 0.105 -0.181 0.309 160 V C -0.752 175.391 176.094 0.082 0.000 1.052 160 V CA -1.790 60.560 62.300 0.083 0.000 0.908 160 V CB 2.691 34.536 31.823 0.037 0.000 1.001 160 V HN 0.389 8.588 8.190 0.015 0.000 0.431 161 D N 1.787 122.324 120.400 0.229 0.000 2.570 161 D HA 0.330 4.895 4.640 -0.124 0.000 0.244 161 D C -1.867 174.494 176.300 0.101 0.000 1.178 161 D CA -1.161 52.898 54.000 0.099 0.000 0.881 161 D CB 4.144 45.053 40.800 0.182 0.000 1.453 161 D HN 0.478 9.076 8.370 0.379 0.000 0.447 162 F N 0.961 121.000 119.950 0.148 0.000 2.438 162 F HA 0.187 4.806 4.527 0.154 0.000 0.360 162 F C 0.737 176.602 175.800 0.109 0.000 1.118 162 F CA -0.257 57.818 58.000 0.125 0.000 1.164 162 F CB 0.150 39.192 39.000 0.070 0.000 1.131 162 F HN 0.504 8.858 8.300 0.090 0.000 0.527 163 A N 7.524 130.561 122.820 0.361 0.000 3.004 163 A HA -0.019 4.389 4.320 0.146 0.000 0.286 163 A C -1.055 176.590 177.584 0.102 0.000 1.632 163 A CA -0.818 51.345 52.037 0.209 0.000 1.339 163 A CB -1.345 17.809 19.000 0.257 0.000 1.136 163 A HN 0.676 9.085 8.150 0.431 0.000 0.577 164 K N 2.660 123.105 120.400 0.074 0.000 1.991 164 K HA -0.266 4.060 4.320 0.009 0.000 0.212 164 K C 0.114 176.704 176.600 -0.016 0.000 1.049 164 K CA 1.660 57.958 56.287 0.017 0.000 0.932 164 K CB 0.066 32.570 32.500 0.007 0.000 0.717 164 K HN -0.443 7.831 8.250 0.094 0.033 0.441 165 S N -1.499 114.185 115.700 -0.027 0.000 2.673 165 S HA -0.185 4.261 4.470 -0.041 0.000 0.308 165 S C -0.628 173.930 174.600 -0.070 0.000 1.246 165 S CA 0.904 59.076 58.200 -0.047 0.000 1.077 165 S CB 0.305 63.473 63.200 -0.054 0.000 0.814 165 S HN -0.305 7.993 8.310 -0.020 0.000 0.503 166 G N 2.738 111.500 108.800 -0.062 0.000 2.733 166 G HA2 -0.058 3.854 3.960 -0.080 0.000 0.223 166 G HA3 -0.058 3.846 3.960 -0.094 0.000 0.223 166 G C -2.907 171.962 174.900 -0.051 0.000 3.546 166 G CA -0.754 44.302 45.100 -0.074 0.000 0.654 166 G HN -0.112 8.148 8.290 -0.049 0.000 0.432 167 P HA 0.238 4.641 4.420 -0.028 0.000 0.271 167 P C -0.684 176.599 177.300 -0.027 0.000 1.216 167 P CA -0.420 62.662 63.100 -0.030 0.000 0.771 167 P CB 0.640 32.325 31.700 -0.025 0.000 0.864 168 S N 1.174 116.861 115.700 -0.022 0.000 2.627 168 S HA 0.174 4.633 4.470 -0.018 0.000 0.283 168 S C -0.847 173.746 174.600 -0.013 0.000 1.127 168 S CA -0.771 57.418 58.200 -0.017 0.000 0.863 168 S CB 2.086 65.276 63.200 -0.016 0.000 1.121 168 S HN -0.151 8.146 8.310 -0.021 0.000 0.479 169 S N 1.068 116.762 115.700 -0.010 0.000 2.501 169 S HA 0.359 4.825 4.470 -0.008 0.000 0.301 169 S C -0.095 174.502 174.600 -0.005 0.000 1.096 169 S CA -0.424 57.771 58.200 -0.007 0.000 1.063 169 S CB 0.808 64.004 63.200 -0.006 0.000 1.042 169 S HN -0.014 8.290 8.310 -0.009 0.000 0.494 170 G N 0.000 108.797 108.800 -0.005 0.000 5.446 170 G HA2 0.000 nan 3.960 nan 0.000 0.244 170 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 170 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 170 G HN 0.000 8.287 8.290 -0.005 0.000 0.925