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 1e17_1_A DATA FIRST_RESID 92 DATA SEQUENCE SRRNAWGNQS YAELISQAIE SAPEKRLTLA QIYEWMVRTV PYFKDKGDSN DATA SEQUENCE SSAGWKNSIR HNLSLHSKFI KVHNEATGKS SWWMLNPEGG 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 92 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 92 S C 0.000 174.589 174.600 -0.019 0.000 1.055 92 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 92 S CB 0.000 63.201 63.200 0.002 0.000 0.593 93 R N 3.016 123.509 120.500 -0.011 0.000 2.568 93 R HA 0.140 4.463 4.340 -0.028 0.000 0.288 93 R C -1.371 174.904 176.300 -0.042 0.000 1.077 93 R CA -0.435 55.654 56.100 -0.019 0.000 1.102 93 R CB 0.088 30.390 30.300 0.003 0.000 1.278 93 R HN -0.052 8.221 8.270 0.005 0.000 0.560 94 R N -0.421 120.037 120.500 -0.070 0.000 2.390 94 R HA 0.027 4.290 4.340 -0.128 0.000 0.291 94 R C -0.868 175.297 176.300 -0.225 0.000 1.070 94 R CA -0.777 55.234 56.100 -0.148 0.000 1.014 94 R CB -0.029 30.176 30.300 -0.157 0.000 1.007 94 R HN -0.165 7.968 8.270 -0.059 0.101 0.466 95 N N -0.405 118.096 118.700 -0.333 0.000 3.465 95 N HA -0.080 4.447 4.740 -0.356 0.000 0.332 95 N C -1.084 174.170 175.510 -0.425 0.000 1.492 95 N CA -0.430 52.419 53.050 -0.334 0.000 0.867 95 N CB 0.559 38.934 38.487 -0.185 0.000 1.899 95 N HN -0.362 7.790 8.380 -0.381 0.000 0.502 96 A N -0.811 121.843 122.820 -0.277 0.000 5.153 96 A HA -0.252 3.991 4.320 -0.130 0.000 0.267 96 A C 0.937 178.415 177.584 -0.177 0.000 2.226 96 A CA 1.299 53.224 52.037 -0.186 0.000 0.715 96 A CB -1.753 17.182 19.000 -0.109 0.000 1.082 96 A HN 0.407 8.428 8.150 -0.215 0.000 0.332 97 W N 1.321 122.542 121.300 -0.131 0.000 2.331 97 W HA -0.270 4.340 4.660 -0.083 0.000 0.291 97 W C 0.008 176.492 176.519 -0.059 0.000 1.214 97 W CA 0.288 57.581 57.345 -0.088 0.000 1.228 97 W CB 0.317 29.733 29.460 -0.075 0.000 1.135 97 W HN 0.254 8.625 8.180 0.318 0.000 0.537 98 G N -2.648 105.456 108.800 -1.161 0.000 2.301 98 G HA2 -0.150 3.534 3.960 -0.460 0.000 0.290 98 G HA3 -0.150 3.511 3.960 -0.498 0.000 0.290 98 G C -0.930 173.357 174.900 -1.020 0.000 1.669 98 G CA -0.674 43.949 45.100 -0.794 0.000 0.945 98 G HN -0.933 6.375 8.290 -1.595 0.025 0.710 99 N N 2.340 120.712 118.700 -0.547 0.000 2.581 99 N HA -0.143 4.295 4.740 -0.504 0.000 0.230 99 N C -0.506 174.881 175.510 -0.204 0.000 1.310 99 N CA -0.007 52.810 53.050 -0.389 0.000 0.886 99 N CB -0.936 37.413 38.487 -0.230 0.000 1.205 99 N HN 0.317 8.460 8.380 -0.394 0.000 0.488 100 Q N 0.236 119.949 119.800 -0.145 0.000 2.373 100 Q HA -0.071 4.274 4.340 0.009 0.000 0.255 100 Q C -1.135 174.896 176.000 0.051 0.000 0.980 100 Q CA -0.019 55.811 55.803 0.044 0.000 0.882 100 Q CB 0.950 29.812 28.738 0.207 0.000 1.249 100 Q HN -0.229 7.709 8.270 -0.302 0.151 0.438 101 S N 0.058 115.780 115.700 0.037 0.000 2.601 101 S HA 0.102 4.583 4.470 0.018 0.000 0.271 101 S C 0.566 175.192 174.600 0.043 0.000 1.305 101 S CA -0.591 57.631 58.200 0.035 0.000 1.022 101 S CB 1.038 64.270 63.200 0.053 0.000 0.940 101 S HN -0.032 8.301 8.310 0.039 0.000 0.525 102 Y N 3.498 123.902 120.300 0.173 0.000 2.274 102 Y HA -0.360 4.287 4.550 0.163 0.000 0.290 102 Y C 2.104 178.069 175.900 0.109 0.000 1.145 102 Y CA 4.421 62.604 58.100 0.138 0.000 1.203 102 Y CB -0.354 38.162 38.460 0.094 0.000 0.984 102 Y HN 0.528 8.928 8.280 0.200 0.000 0.533 103 A N -1.500 121.465 122.820 0.242 0.000 1.908 103 A HA -0.385 4.140 4.320 0.341 0.000 0.218 103 A C 2.332 180.007 177.584 0.153 0.000 1.181 103 A CA 3.113 55.273 52.037 0.206 0.000 0.627 103 A CB -1.145 17.886 19.000 0.051 0.000 0.818 103 A HN 0.342 8.613 8.150 0.221 0.012 0.445 104 E N -1.617 118.646 120.200 0.106 0.000 2.051 104 E HA -0.278 4.105 4.350 0.056 0.000 0.192 104 E C 2.587 179.256 176.600 0.116 0.000 0.991 104 E CA 2.817 59.269 56.400 0.087 0.000 0.799 104 E CB -0.344 29.404 29.700 0.079 0.000 0.748 104 E HN -0.725 7.690 8.360 0.099 0.004 0.449 105 L N -0.642 120.679 121.223 0.163 0.000 2.046 105 L HA -0.322 4.170 4.340 0.253 0.000 0.208 105 L C 2.296 179.204 176.870 0.064 0.000 1.077 105 L CA 3.116 58.088 54.840 0.220 0.000 0.747 105 L CB -0.080 42.160 42.059 0.303 0.000 0.896 105 L HN -0.719 7.543 8.230 0.168 0.069 0.432 106 I N -0.884 119.728 120.570 0.071 0.000 2.226 106 I HA -0.627 3.400 4.170 -0.239 0.000 0.245 106 I C 1.915 177.972 176.117 -0.100 0.000 1.100 106 I CA 4.344 65.596 61.300 -0.080 0.000 1.374 106 I CB -0.481 37.513 38.000 -0.010 0.000 1.057 106 I HN 0.380 8.690 8.210 0.167 0.000 0.413 107 S N 0.129 115.858 115.700 0.048 0.000 2.370 107 S HA -0.385 4.143 4.470 0.097 0.000 0.226 107 S C 2.329 176.884 174.600 -0.076 0.000 1.033 107 S CA 3.724 61.943 58.200 0.031 0.000 1.011 107 S CB -0.904 62.316 63.200 0.033 0.000 0.852 107 S HN -0.156 8.220 8.310 0.109 0.000 0.457 108 Q N 1.693 121.436 119.800 -0.097 0.000 2.096 108 Q HA -0.362 3.973 4.340 -0.008 0.000 0.204 108 Q C 2.501 178.318 176.000 -0.304 0.000 0.982 108 Q CA 3.222 58.975 55.803 -0.083 0.000 0.850 108 Q CB -0.174 28.623 28.738 0.097 0.000 0.901 108 Q HN -0.438 7.805 8.270 -0.045 0.000 0.422 109 A N -0.034 122.262 122.820 -0.874 0.000 1.865 109 A HA -0.280 3.186 4.320 -1.423 0.000 0.217 109 A C 2.036 179.309 177.584 -0.518 0.000 1.191 109 A CA 3.023 54.269 52.037 -1.320 0.000 0.623 109 A CB -0.558 17.292 19.000 -1.917 0.000 0.826 109 A HN -0.605 6.978 8.150 -0.946 0.000 0.444 110 I N -1.920 118.458 120.570 -0.321 0.000 2.179 110 I HA -0.586 3.524 4.170 -0.099 0.000 0.242 110 I C 2.326 178.405 176.117 -0.063 0.000 1.088 110 I CA 4.385 65.615 61.300 -0.115 0.000 1.357 110 I CB -0.165 37.830 38.000 -0.008 0.000 1.051 110 I HN -0.490 7.517 8.210 -0.338 0.000 0.409 111 E N -1.575 118.591 120.200 -0.057 0.000 2.204 111 E HA -0.351 4.000 4.350 0.000 0.000 0.195 111 E C 1.231 177.831 176.600 0.001 0.000 0.990 111 E CA 2.598 58.990 56.400 -0.014 0.000 0.821 111 E CB -0.026 29.673 29.700 -0.002 0.000 0.750 111 E HN 0.277 8.478 8.360 -0.081 0.110 0.477 112 S N -2.338 113.356 115.700 -0.011 0.000 2.406 112 S HA -0.164 4.350 4.470 0.072 0.000 0.228 112 S C 0.644 175.273 174.600 0.049 0.000 1.020 112 S CA 1.544 59.776 58.200 0.055 0.000 0.965 112 S CB 0.659 63.941 63.200 0.137 0.000 0.798 112 S HN -0.191 7.844 8.310 -0.074 0.230 0.488 113 A N 2.849 125.678 122.820 0.015 0.000 2.407 113 A HA 0.213 4.564 4.320 0.052 0.000 0.248 113 A C -0.788 176.811 177.584 0.025 0.000 1.082 113 A CA -1.796 50.259 52.037 0.030 0.000 0.785 113 A CB 0.030 19.042 19.000 0.020 0.000 1.020 113 A HN -0.560 7.457 8.150 -0.028 0.116 0.489 114 P HA -0.177 4.254 4.420 0.018 0.000 0.213 114 P C 0.021 177.323 177.300 0.005 0.000 1.170 114 P CA 1.554 64.664 63.100 0.016 0.000 0.889 114 P CB 0.339 32.049 31.700 0.016 0.000 0.782 115 E N -0.386 119.813 120.200 -0.002 0.000 2.333 115 E HA -0.141 4.192 4.350 -0.029 0.000 0.198 115 E C -0.880 175.712 176.600 -0.012 0.000 1.007 115 E CA 0.856 57.243 56.400 -0.022 0.000 0.845 115 E CB -0.272 29.402 29.700 -0.044 0.000 0.766 115 E HN 0.217 8.580 8.360 0.005 0.000 0.507 116 K N -5.843 114.561 120.400 0.006 0.000 3.353 116 K HA -0.409 4.152 4.320 0.014 -0.233 0.272 116 K C -2.031 174.591 176.600 0.036 0.000 1.071 116 K CA 0.478 56.775 56.287 0.017 0.000 0.789 116 K CB -2.416 30.092 32.500 0.015 0.000 1.325 116 K HN 0.060 8.226 8.250 0.010 0.091 0.464 117 R N -4.037 116.495 120.500 0.054 0.000 2.561 117 R HA 0.401 4.827 4.340 0.142 0.000 0.266 117 R C -1.809 174.601 176.300 0.184 0.000 1.091 117 R CA -1.031 55.141 56.100 0.120 0.000 0.927 117 R CB 3.609 33.945 30.300 0.061 0.000 1.240 117 R HN -0.340 7.957 8.270 0.045 0.000 0.449 118 L N 0.972 122.331 121.223 0.227 0.000 2.466 118 L HA 0.516 4.970 4.340 0.191 0.000 0.258 118 L C -1.975 174.984 176.870 0.148 0.000 0.973 118 L CA -1.282 53.657 54.840 0.164 0.000 0.826 118 L CB 4.604 46.678 42.059 0.026 0.000 1.372 118 L HN 0.022 8.403 8.230 0.252 0.000 0.409 119 T N -1.550 112.992 114.554 -0.020 0.000 2.810 119 T HA 0.274 4.505 4.350 -0.199 0.000 0.277 119 T C 0.996 175.630 174.700 -0.110 0.000 0.973 119 T CA -1.531 60.451 62.100 -0.198 0.000 0.949 119 T CB 1.092 69.667 68.868 -0.489 0.000 1.075 119 T HN -0.006 8.217 8.240 -0.028 0.000 0.537 120 L N 1.055 122.202 121.223 -0.127 0.000 2.017 120 L HA -0.339 3.836 4.340 -0.275 0.000 0.208 120 L C 1.480 177.872 176.870 -0.797 0.000 1.073 120 L CA 3.703 58.345 54.840 -0.330 0.000 0.745 120 L CB -0.650 41.279 42.059 -0.215 0.000 0.894 120 L HN 0.686 8.820 8.230 -0.161 0.000 0.432 121 A N -4.452 118.012 122.820 -0.594 0.000 1.940 121 A HA -0.279 3.575 4.320 -0.777 0.000 0.219 121 A C 2.382 179.777 177.584 -0.315 0.000 1.176 121 A CA 2.957 54.681 52.037 -0.521 0.000 0.631 121 A CB -1.052 17.801 19.000 -0.245 0.000 0.814 121 A HN 0.240 8.139 8.150 -0.418 0.000 0.446 122 Q N -1.744 117.926 119.800 -0.216 0.000 2.124 122 Q HA -0.298 4.045 4.340 0.006 0.000 0.202 122 Q C 2.538 178.541 176.000 0.004 0.000 0.977 122 Q CA 2.630 58.401 55.803 -0.054 0.000 0.850 122 Q CB -0.386 28.336 28.738 -0.026 0.000 0.901 122 Q HN -0.614 7.412 8.270 -0.243 0.099 0.429 123 I N -0.084 120.418 120.570 -0.113 0.000 2.208 123 I HA -0.559 3.629 4.170 0.031 0.000 0.245 123 I C 1.902 178.162 176.117 0.238 0.000 1.097 123 I CA 4.610 65.910 61.300 0.000 0.000 1.363 123 I CB -0.286 37.624 38.000 -0.149 0.000 1.051 123 I HN -0.536 7.529 8.210 -0.242 0.000 0.413 124 Y N -1.943 118.337 120.300 -0.033 0.000 2.070 124 Y HA -0.493 3.996 4.550 -0.102 0.000 0.280 124 Y C 2.612 178.596 175.900 0.139 0.000 1.148 124 Y CA 0.436 58.518 58.100 -0.029 0.000 1.125 124 Y CB -1.623 36.763 38.460 -0.123 0.000 0.975 124 Y HN -0.784 7.362 8.280 -0.224 0.000 0.492 125 E N -1.167 119.204 120.200 0.285 0.000 2.085 125 E HA -0.447 4.025 4.350 0.203 0.000 0.194 125 E C 2.257 178.985 176.600 0.213 0.000 0.994 125 E CA 2.760 59.287 56.400 0.211 0.000 0.801 125 E CB -0.384 29.403 29.700 0.144 0.000 0.743 125 E HN -0.480 8.009 8.360 0.215 0.000 0.453 126 W N 1.282 122.620 121.300 0.064 0.000 2.355 126 W HA -0.429 4.253 4.660 0.036 0.000 0.309 126 W C 1.657 178.197 176.519 0.035 0.000 1.206 126 W CA 4.517 61.887 57.345 0.042 0.000 1.284 126 W CB 0.113 29.591 29.460 0.030 0.000 1.145 126 W HN 0.355 8.757 8.180 0.379 0.006 0.502 127 M N -1.632 118.175 119.600 0.345 0.000 2.106 127 M HA -0.498 3.990 4.480 0.013 0.000 0.259 127 M C 2.441 178.628 176.300 -0.187 0.000 1.068 127 M CA 3.603 58.949 55.300 0.076 0.000 1.100 127 M CB -0.960 31.767 32.600 0.212 0.000 1.351 127 M HN 0.011 8.600 8.290 0.497 0.000 0.404 128 V N -1.006 118.878 119.914 -0.051 0.000 2.407 128 V HA -0.401 3.658 4.120 -0.102 0.000 0.248 128 V C 2.155 178.162 176.094 -0.145 0.000 1.055 128 V CA 3.393 65.649 62.300 -0.073 0.000 1.049 128 V CB -1.122 30.727 31.823 0.043 0.000 0.662 128 V HN -0.464 7.791 8.190 0.111 0.001 0.455 129 R N -0.786 119.591 120.500 -0.204 0.000 2.073 129 R HA -0.218 4.020 4.340 -0.171 0.000 0.229 129 R C 2.196 178.234 176.300 -0.436 0.000 1.120 129 R CA 3.009 58.946 56.100 -0.273 0.000 0.967 129 R CB 0.100 30.238 30.300 -0.271 0.000 0.862 129 R HN -0.404 7.678 8.270 -0.158 0.093 0.436 130 T N -1.620 112.469 114.554 -0.775 0.000 3.088 130 T HA -0.069 3.911 4.350 -0.617 0.000 0.259 130 T C 0.061 174.476 174.700 -0.475 0.000 1.122 130 T CA 2.598 64.191 62.100 -0.844 0.000 1.095 130 T CB 0.697 68.456 68.868 -1.848 0.000 0.930 130 T HN 0.479 8.045 8.240 -0.915 0.126 0.508 131 V N 1.901 121.596 119.914 -0.365 0.000 2.467 131 V HA 0.465 4.475 4.120 -0.184 0.000 0.260 131 V C -1.942 174.121 176.094 -0.051 0.000 0.963 131 V CA -3.860 58.314 62.300 -0.209 0.000 0.856 131 V CB 0.485 32.135 31.823 -0.288 0.000 1.087 131 V HN -0.056 7.662 8.190 -0.379 0.244 0.467 132 P HA -0.161 4.350 4.420 -0.027 -0.108 0.218 132 P C 0.990 178.328 177.300 0.064 0.000 1.146 132 P CA 1.952 65.053 63.100 0.001 0.000 0.820 132 P CB 0.311 32.009 31.700 -0.004 0.000 0.778 133 Y N -2.297 117.982 120.300 -0.035 0.000 2.446 133 Y HA -0.250 4.242 4.550 -0.098 0.000 0.287 133 Y C 0.568 176.347 175.900 -0.202 0.000 1.159 133 Y CA 1.977 60.023 58.100 -0.091 0.000 1.297 133 Y CB -0.914 37.495 38.460 -0.084 0.000 0.974 133 Y HN 0.020 8.377 8.280 0.205 0.046 0.557 134 F N -4.068 115.696 119.950 -0.309 0.000 2.789 134 F HA -0.067 4.106 4.527 -0.590 0.000 0.300 134 F C 0.808 176.393 175.800 -0.360 0.000 1.132 134 F CA 1.884 59.589 58.000 -0.492 0.000 1.404 134 F CB -0.005 38.585 39.000 -0.684 0.000 1.114 134 F HN -0.180 8.216 8.300 0.258 0.059 0.584 135 K N -0.148 120.192 120.400 -0.101 0.000 2.097 135 K HA -0.436 3.859 4.320 -0.041 0.000 0.206 135 K C 1.511 178.033 176.600 -0.130 0.000 1.049 135 K CA 4.045 60.283 56.287 -0.082 0.000 0.933 135 K CB -0.398 32.067 32.500 -0.059 0.000 0.717 135 K HN 0.248 8.264 8.250 -0.071 0.191 0.442 136 D N -3.028 117.241 120.400 -0.217 0.000 2.144 136 D HA -0.197 4.352 4.640 -0.152 0.000 0.199 136 D C 2.226 178.400 176.300 -0.212 0.000 0.984 136 D CA 2.775 56.643 54.000 -0.220 0.000 0.834 136 D CB -0.433 40.182 40.800 -0.309 0.000 0.955 136 D HN -0.015 8.176 8.370 -0.273 0.015 0.465 137 K N -0.361 119.871 120.400 -0.280 0.000 2.296 137 K HA -0.104 4.104 4.320 -0.187 0.000 0.200 137 K C 2.263 178.812 176.600 -0.085 0.000 1.048 137 K CA 1.808 57.965 56.287 -0.218 0.000 0.966 137 K CB -0.296 31.993 32.500 -0.351 0.000 0.754 137 K HN -0.747 7.176 8.250 -0.374 0.103 0.466 138 G N -0.653 108.113 108.800 -0.056 0.000 2.475 138 G HA2 -0.238 3.740 3.960 0.030 0.000 0.220 138 G HA3 -0.238 3.777 3.960 0.092 0.000 0.220 138 G C -0.154 174.755 174.900 0.015 0.000 1.125 138 G CA 1.851 46.968 45.100 0.028 0.000 0.755 138 G HN -0.353 7.744 8.290 -0.101 0.133 0.565 139 D N -1.040 119.348 120.400 -0.019 0.000 2.363 139 D HA 0.018 4.657 4.640 -0.002 0.000 0.226 139 D C -0.630 175.662 176.300 -0.013 0.000 1.020 139 D CA 0.545 54.536 54.000 -0.015 0.000 0.892 139 D CB -0.052 40.730 40.800 -0.030 0.000 0.900 139 D HN -0.487 7.837 8.370 -0.045 0.019 0.531 140 S N -0.951 114.741 115.700 -0.013 0.000 2.599 140 S HA 0.208 4.674 4.470 -0.007 0.000 0.294 140 S C 0.555 175.166 174.600 0.019 0.000 1.094 140 S CA -1.763 56.432 58.200 -0.008 0.000 0.931 140 S CB 2.477 65.657 63.200 -0.033 0.000 1.093 140 S HN -0.075 8.000 8.310 -0.015 0.226 0.488 141 N N 4.667 123.379 118.700 0.020 0.000 2.223 141 N HA -0.196 4.568 4.740 0.041 0.000 0.185 141 N C 1.483 177.027 175.510 0.058 0.000 1.016 141 N CA 2.105 55.176 53.050 0.035 0.000 0.863 141 N CB -0.158 38.342 38.487 0.022 0.000 0.983 141 N HN 0.624 9.009 8.380 0.009 0.000 0.429 142 S N 0.131 115.859 115.700 0.046 0.000 2.481 142 S HA -0.365 4.147 4.470 0.070 0.000 0.253 142 S C 2.119 176.831 174.600 0.187 0.000 0.998 142 S CA 2.530 60.773 58.200 0.072 0.000 0.972 142 S CB -0.557 62.649 63.200 0.010 0.000 0.751 142 S HN -0.476 7.822 8.310 0.020 0.024 0.515 143 S N 3.060 118.890 115.700 0.217 0.000 2.370 143 S HA -0.279 4.677 4.470 0.810 0.000 0.226 143 S C 1.025 175.817 174.600 0.319 0.000 1.033 143 S CA 2.635 61.135 58.200 0.498 0.000 1.011 143 S CB -0.359 63.054 63.200 0.354 0.000 0.852 143 S HN -0.625 7.668 8.310 0.135 0.098 0.457 144 A N -1.564 121.319 122.820 0.104 0.000 2.178 144 A HA -0.132 4.098 4.320 -0.150 0.000 0.218 144 A C 1.962 179.509 177.584 -0.062 0.000 1.157 144 A CA 2.095 54.105 52.037 -0.046 0.000 0.689 144 A CB -0.731 18.259 19.000 -0.016 0.000 0.787 144 A HN 0.018 8.225 8.150 0.108 0.007 0.465 145 G N -1.177 107.671 108.800 0.079 0.000 2.551 145 G HA2 -0.117 3.932 3.960 0.147 0.000 0.214 145 G HA3 -0.117 3.858 3.960 0.024 0.000 0.214 145 G C 0.685 175.622 174.900 0.062 0.000 1.250 145 G CA 0.878 46.029 45.100 0.086 0.000 0.825 145 G HN -0.348 7.870 8.290 0.190 0.186 0.549 146 W N 0.318 121.608 121.300 -0.016 0.000 2.331 146 W HA -0.327 4.324 4.660 -0.014 0.000 0.291 146 W C 1.226 177.628 176.519 -0.196 0.000 1.214 146 W CA 0.373 57.702 57.345 -0.026 0.000 1.228 146 W CB -1.721 27.846 29.460 0.179 0.000 1.135 146 W HN -0.657 7.939 8.180 0.693 0.000 0.537 147 K N -0.613 118.993 120.400 -1.322 0.000 2.057 147 K HA -0.523 2.667 4.320 -1.884 0.000 0.207 147 K C 2.302 178.447 176.600 -0.759 0.000 1.049 147 K CA 3.806 59.216 56.287 -1.463 0.000 0.931 147 K CB -0.448 31.183 32.500 -1.449 0.000 0.714 147 K HN -0.864 6.570 8.250 -1.319 0.025 0.440 148 N N -1.502 116.933 118.700 -0.442 0.000 2.166 148 N HA -0.303 4.308 4.740 -0.214 0.000 0.186 148 N C 1.822 177.227 175.510 -0.176 0.000 1.019 148 N CA 2.837 55.748 53.050 -0.231 0.000 0.856 148 N CB -0.922 37.493 38.487 -0.120 0.000 0.993 148 N HN -0.428 7.709 8.380 -0.404 0.000 0.426 149 S N 0.810 116.411 115.700 -0.164 0.000 2.359 149 S HA -0.331 4.214 4.470 0.125 0.000 0.224 149 S C 2.040 176.477 174.600 -0.272 0.000 1.035 149 S CA 3.594 61.758 58.200 -0.060 0.000 1.018 149 S CB -0.142 63.033 63.200 -0.041 0.000 0.876 149 S HN -0.844 7.263 8.310 -0.183 0.093 0.448 150 I N 2.109 122.411 120.570 -0.446 0.000 2.208 150 I HA -0.521 3.314 4.170 -0.558 0.000 0.245 150 I C 1.335 177.195 176.117 -0.429 0.000 1.097 150 I CA 3.662 64.660 61.300 -0.503 0.000 1.363 150 I CB -0.506 37.203 38.000 -0.486 0.000 1.051 150 I HN -0.873 7.044 8.210 -0.485 0.001 0.413 151 R N -1.331 118.990 120.500 -0.298 0.000 2.105 151 R HA -0.495 3.701 4.340 -0.239 0.000 0.239 151 R C 1.689 177.898 176.300 -0.152 0.000 1.135 151 R CA 3.762 59.744 56.100 -0.197 0.000 0.967 151 R CB -0.195 30.052 30.300 -0.089 0.000 0.861 151 R HN -0.486 7.505 8.270 -0.297 0.100 0.442 152 H N -1.714 117.306 119.070 -0.084 0.000 2.387 152 H HA -0.103 4.439 4.556 -0.023 0.000 0.299 152 H C 2.104 177.432 175.328 0.000 0.000 1.090 152 H CA 2.600 58.631 56.048 -0.029 0.000 1.332 152 H CB -1.013 28.747 29.762 -0.003 0.000 1.386 152 H HN -0.325 7.798 8.280 -0.077 0.110 0.516 153 N N -0.285 117.954 118.700 -0.767 0.000 2.120 153 N HA -0.294 4.551 4.740 0.175 0.000 0.188 153 N C 1.327 176.824 175.510 -0.021 0.000 1.024 153 N CA 3.328 56.230 53.050 -0.247 0.000 0.852 153 N CB -0.114 38.194 38.487 -0.298 0.000 1.003 153 N HN -0.824 6.787 8.380 -1.135 0.088 0.424 154 L N -3.401 117.606 121.223 -0.361 0.000 2.042 154 L HA -0.257 3.584 4.340 -0.832 0.000 0.210 154 L C 1.312 178.099 176.870 -0.139 0.000 1.076 154 L CA 2.595 57.032 54.840 -0.672 0.000 0.749 154 L CB 0.110 41.389 42.059 -1.301 0.000 0.893 154 L HN -0.450 7.506 8.230 -0.458 0.000 0.432 155 S N -2.853 112.849 115.700 0.003 0.000 2.388 155 S HA -0.147 4.456 4.470 0.222 0.000 0.223 155 S C 0.900 175.573 174.600 0.122 0.000 1.034 155 S CA 2.037 60.318 58.200 0.135 0.000 0.963 155 S CB 1.096 64.363 63.200 0.112 0.000 0.827 155 S HN -0.702 7.571 8.310 -0.051 0.007 0.481 156 L N 1.645 122.929 121.223 0.102 0.000 2.466 156 L HA 0.006 4.287 4.340 -0.098 0.000 0.257 156 L C -0.958 175.882 176.870 -0.050 0.000 1.189 156 L CA 0.324 55.120 54.840 -0.074 0.000 0.813 156 L CB 0.407 42.370 42.059 -0.161 0.000 1.118 156 L HN 0.037 8.243 8.230 0.149 0.113 0.471 157 H N -2.241 116.899 119.070 0.117 0.000 3.304 157 H HA -0.118 4.463 4.556 0.041 0.000 0.323 157 H C 0.574 175.935 175.328 0.055 0.000 0.959 157 H CA -0.163 55.923 56.048 0.063 0.000 1.005 157 H CB -0.820 28.968 29.762 0.043 0.000 1.553 157 H HN 0.104 8.091 8.280 -0.489 0.000 0.352 158 S N -0.053 115.717 115.700 0.118 0.000 2.626 158 S HA -0.279 4.288 4.470 0.161 0.000 0.245 158 S C 0.809 175.441 174.600 0.053 0.000 0.973 158 S CA 1.732 59.998 58.200 0.110 0.000 0.959 158 S CB -0.066 63.181 63.200 0.078 0.000 0.762 158 S HN 0.198 8.563 8.310 0.092 0.000 0.539 159 K N 0.046 120.415 120.400 -0.053 0.000 2.228 159 K HA -0.277 3.935 4.320 -0.181 0.000 0.205 159 K C -1.074 175.299 176.600 -0.378 0.000 1.045 159 K CA 2.609 58.718 56.287 -0.296 0.000 0.931 159 K CB 0.147 32.316 32.500 -0.551 0.000 0.727 159 K HN 0.175 8.266 8.250 0.023 0.173 0.458 160 F N -5.423 114.610 119.950 0.139 0.000 2.422 160 F HA 0.432 5.217 4.527 0.181 -0.149 0.333 160 F C -0.069 175.895 175.800 0.273 0.000 1.095 160 F CA -1.344 56.784 58.000 0.214 0.000 1.038 160 F CB 1.623 40.759 39.000 0.227 0.000 1.156 160 F HN -0.909 7.391 8.300 0.057 0.034 0.483 161 I N -2.981 117.857 120.570 0.445 0.000 2.493 161 I HA 0.493 4.807 4.170 0.241 0.000 0.298 161 I C -1.313 174.919 176.117 0.191 0.000 0.998 161 I CA -1.650 59.809 61.300 0.265 0.000 1.137 161 I CB 2.411 40.505 38.000 0.157 0.000 1.310 161 I HN 0.633 9.124 8.210 0.468 0.000 0.445 162 K N 4.147 124.575 120.400 0.047 0.000 2.185 162 K HA 0.104 4.130 4.320 -0.491 0.000 0.271 162 K C -0.404 176.137 176.600 -0.098 0.000 1.013 162 K CA 0.011 56.179 56.287 -0.198 0.000 0.943 162 K CB 0.770 33.154 32.500 -0.192 0.000 0.998 162 K HN 0.160 8.460 8.250 0.082 0.000 0.468 163 V N 3.757 123.597 119.914 -0.124 0.000 2.555 163 V HA 0.133 4.272 4.120 0.032 0.000 0.302 163 V C -1.376 174.781 176.094 0.105 0.000 1.038 163 V CA -1.929 60.387 62.300 0.028 0.000 0.887 163 V CB 2.374 34.257 31.823 0.100 0.000 0.991 163 V HN -0.017 8.003 8.190 -0.283 0.000 0.434 164 H N 7.523 126.597 119.070 0.007 0.000 3.015 164 H HA -0.081 4.469 4.556 -0.009 0.000 0.268 164 H C -0.966 174.416 175.328 0.090 0.000 1.113 164 H CA -0.397 55.661 56.048 0.017 0.000 1.479 164 H CB -0.221 29.538 29.762 -0.005 0.000 1.493 164 H HN 0.101 8.480 8.280 0.164 0.000 0.486 165 N N 6.209 124.953 118.700 0.073 0.000 2.483 165 N HA -0.066 4.904 4.740 0.384 0.000 0.264 165 N C 0.811 176.157 175.510 -0.273 0.000 1.197 165 N CA 0.266 53.384 53.050 0.113 0.000 0.927 165 N CB 0.813 39.386 38.487 0.143 0.000 1.065 165 N HN -0.056 8.443 8.380 0.198 0.000 0.461 166 E N 6.441 126.527 120.200 -0.190 0.000 2.274 166 E HA -0.202 3.905 4.350 -0.405 0.000 0.194 166 E C 0.815 177.366 176.600 -0.083 0.000 0.996 166 E CA 2.711 58.974 56.400 -0.227 0.000 0.840 166 E CB -0.007 29.606 29.700 -0.144 0.000 0.772 166 E HN 0.625 8.959 8.360 -0.043 0.000 0.491 167 A N -0.026 122.797 122.820 0.004 0.000 2.150 167 A HA -0.062 4.267 4.320 0.014 0.000 0.220 167 A C -0.917 176.670 177.584 0.006 0.000 1.356 167 A CA 0.296 52.344 52.037 0.019 0.000 1.145 167 A CB -1.802 17.226 19.000 0.046 0.000 0.826 167 A HN -0.641 7.751 8.150 0.071 -0.199 0.524 168 T N -2.488 112.070 114.554 0.006 0.000 4.194 168 T HA -0.382 4.022 4.350 0.090 0.000 0.339 168 T C -0.340 174.397 174.700 0.062 0.000 0.757 168 T CA 1.166 63.295 62.100 0.049 0.000 1.931 168 T CB -2.202 66.684 68.868 0.029 0.000 1.886 168 T HN 0.190 8.239 8.240 -0.027 0.175 0.878 169 G N -1.608 107.236 108.800 0.073 0.000 2.338 169 G HA2 -0.354 3.654 3.960 0.081 0.000 0.296 169 G HA3 -0.354 3.643 3.960 0.062 0.000 0.296 169 G C -0.871 174.015 174.900 -0.023 0.000 1.040 169 G CA 0.427 45.561 45.100 0.055 0.000 1.004 169 G HN -0.307 8.008 8.290 0.042 0.000 0.509 170 K N -1.982 118.387 120.400 -0.052 0.000 2.186 170 K HA -0.077 4.205 4.320 -0.063 0.000 0.202 170 K C -0.537 175.967 176.600 -0.161 0.000 1.052 170 K CA 1.065 57.301 56.287 -0.085 0.000 0.965 170 K CB 0.730 33.187 32.500 -0.072 0.000 0.746 170 K HN -0.123 8.105 8.250 -0.037 0.000 0.457 171 S N -2.318 113.229 115.700 -0.255 0.000 2.536 171 S HA 0.110 4.398 4.470 -0.303 0.000 0.246 171 S C -1.690 172.551 174.600 -0.597 0.000 1.077 171 S CA -0.784 57.172 58.200 -0.407 0.000 1.091 171 S CB 1.776 64.673 63.200 -0.506 0.000 1.148 171 S HN -0.598 7.576 8.310 -0.227 0.000 0.447 172 S N 4.703 120.135 115.700 -0.446 0.000 2.549 172 S HA -0.027 4.290 4.470 -0.256 0.000 0.286 172 S C 0.328 174.532 174.600 -0.660 0.000 1.314 172 S CA 0.483 58.412 58.200 -0.451 0.000 1.062 172 S CB 0.196 63.134 63.200 -0.437 0.000 0.865 172 S HN -0.151 7.958 8.310 -0.334 0.000 0.498 173 W N 2.280 123.366 121.300 -0.357 0.000 2.316 173 W HA -0.037 4.495 4.660 -0.213 0.000 0.321 173 W C -0.771 175.518 176.519 -0.383 0.000 1.203 173 W CA -0.226 56.950 57.345 -0.281 0.000 1.214 173 W CB 0.761 30.133 29.460 -0.146 0.000 1.169 173 W HN -0.359 7.933 8.180 0.186 0.000 0.561 174 W N 0.938 122.306 121.300 0.114 0.000 2.433 174 W HA 0.228 4.929 4.660 0.070 0.000 0.315 174 W C -0.609 175.976 176.519 0.110 0.000 1.087 174 W CA -1.048 56.326 57.345 0.048 0.000 1.205 174 W CB 2.032 31.414 29.460 -0.131 0.000 1.288 174 W HN 0.494 8.826 8.180 0.254 0.000 0.504 175 M N -0.101 119.739 119.600 0.401 0.000 2.550 175 M HA 0.442 5.068 4.480 0.243 0.000 0.292 175 M C -1.439 175.049 176.300 0.313 0.000 1.221 175 M CA -1.129 54.339 55.300 0.279 0.000 0.873 175 M CB 5.147 37.845 32.600 0.162 0.000 1.727 175 M HN -0.098 8.463 8.290 0.452 0.000 0.459 176 L N 0.133 121.483 121.223 0.212 0.000 2.418 176 L HA 0.180 4.727 4.340 0.131 -0.128 0.265 176 L C 0.482 177.397 176.870 0.075 0.000 1.143 176 L CA -0.505 54.411 54.840 0.127 0.000 0.809 176 L CB 0.831 42.929 42.059 0.064 0.000 1.124 176 L HN 0.140 8.470 8.230 0.166 0.000 0.456 177 N N 1.842 120.559 118.700 0.028 0.000 2.497 177 N HA 0.150 4.918 4.740 0.046 0.000 0.268 177 N C -0.336 175.183 175.510 0.015 0.000 1.171 177 N CA -1.394 51.671 53.050 0.026 0.000 0.948 177 N CB 1.130 39.621 38.487 0.008 0.000 1.069 177 N HN -0.128 8.241 8.380 -0.018 0.000 0.460 178 P HA -0.027 4.399 4.420 0.010 0.000 0.233 178 P C -0.310 176.993 177.300 0.005 0.000 1.167 178 P CA 1.137 64.243 63.100 0.010 0.000 0.770 178 P CB 0.403 32.109 31.700 0.010 0.000 0.837 179 E N -1.300 118.902 120.200 0.004 0.000 2.209 179 E HA -0.218 4.134 4.350 0.002 0.000 0.196 179 E C 0.240 176.839 176.600 -0.002 0.000 0.993 179 E CA 0.452 56.853 56.400 0.001 0.000 0.819 179 E CB -0.148 29.553 29.700 0.001 0.000 0.745 179 E HN 0.160 8.467 8.360 0.007 0.058 0.477 180 G N -1.254 107.543 108.800 -0.006 0.000 2.561 180 G HA2 0.076 4.029 3.960 -0.011 0.000 0.310 180 G HA3 0.076 4.033 3.960 -0.005 0.000 0.310 180 G C -1.979 172.914 174.900 -0.012 0.000 1.292 180 G CA -0.489 44.606 45.100 -0.009 0.000 0.811 180 G HN -0.797 7.464 8.290 -0.006 0.025 0.482 181 G N 0.000 108.792 108.800 -0.014 0.000 5.446 181 G HA2 0.000 nan 3.960 nan 0.000 0.244 181 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 181 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 181 G HN 0.000 8.283 8.290 -0.012 0.000 0.925