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 1kca_1_G DATA FIRST_RESID 136 DATA SEQUENCE ASDSAFWLEV EGNSMTAPTG SKPSFPDGML ILVDPEQAVE PGDFCIARLG DATA SEQUENCE GDEFTFKKLI RDSGQVFLQP LNPQYPMIPc NEScSVVGKV IASQWPEETF DATA SEQUENCE G 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 136 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 136 A C 0.000 177.554 177.584 -0.049 0.000 1.274 136 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 136 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 137 S N 0.218 115.886 115.700 -0.053 0.000 2.655 137 S HA 0.424 4.894 4.470 -0.000 0.000 0.265 137 S C 0.115 174.704 174.600 -0.018 0.000 1.240 137 S CA 0.292 58.474 58.200 -0.029 0.000 0.986 137 S CB 0.684 63.869 63.200 -0.024 0.000 0.985 137 S HN 0.564 8.874 8.310 -0.000 0.000 0.562 138 D N 0.714 121.114 120.400 0.000 0.000 2.347 138 D HA 0.030 4.670 4.640 -0.000 0.000 0.215 138 D C 1.325 177.643 176.300 0.030 0.000 0.976 138 D CA 0.660 54.669 54.000 0.015 0.000 0.884 138 D CB -0.188 40.622 40.800 0.017 0.000 0.915 138 D HN 0.490 8.860 8.370 -0.000 0.000 0.526 139 S N 0.286 116.004 115.700 0.029 0.000 2.562 139 S HA 0.129 4.599 4.470 -0.000 0.000 0.221 139 S C 0.999 175.677 174.600 0.130 0.000 0.975 139 S CA -0.252 57.987 58.200 0.064 0.000 0.918 139 S CB 0.264 63.492 63.200 0.048 0.000 0.772 139 S HN 0.278 8.588 8.310 -0.000 0.000 0.531 140 A N 2.067 124.910 122.820 0.038 0.000 2.401 140 A HA 0.580 4.900 4.320 -0.000 0.000 0.259 140 A C -0.153 177.435 177.584 0.008 0.000 1.103 140 A CA -0.298 51.698 52.037 -0.067 0.000 0.789 140 A CB -0.210 18.656 19.000 -0.223 0.000 1.035 140 A HN 0.386 8.536 8.150 -0.000 0.000 0.491 141 F N -1.116 118.709 119.950 -0.208 0.000 2.629 141 F HA 0.809 5.336 4.527 -0.000 0.000 0.316 141 F C -1.157 174.511 175.800 -0.221 0.000 1.081 141 F CA -2.137 55.785 58.000 -0.130 0.000 0.954 141 F CB 0.796 39.783 39.000 -0.021 0.000 1.337 141 F HN 0.521 8.821 8.300 -0.000 0.000 0.474 142 W N 1.952 123.270 121.300 0.029 0.000 2.449 142 W HA 0.763 5.423 4.660 -0.000 0.000 0.331 142 W C -1.162 175.361 176.519 0.006 0.000 1.119 142 W CA -0.610 56.684 57.345 -0.084 0.000 1.240 142 W CB 1.686 31.125 29.460 -0.036 0.000 1.251 142 W HN 0.380 8.560 8.180 -0.000 0.000 0.576 143 L N 2.122 123.448 121.223 0.172 0.000 2.410 143 L HA 0.287 4.627 4.340 -0.000 0.000 0.270 143 L C -0.202 176.691 176.870 0.039 0.000 0.983 143 L CA -1.046 53.861 54.840 0.110 0.000 0.822 143 L CB 2.088 44.148 42.059 0.002 0.000 1.285 143 L HN 0.389 8.619 8.230 -0.000 0.000 0.409 144 E N 2.596 122.826 120.200 0.049 0.000 2.194 144 E HA 0.225 4.575 4.350 -0.000 0.000 0.284 144 E C -0.849 175.740 176.600 -0.018 0.000 1.035 144 E CA -0.616 55.786 56.400 0.003 0.000 0.836 144 E CB 1.528 31.241 29.700 0.022 0.000 1.070 144 E HN 0.305 8.665 8.360 -0.000 0.000 0.401 145 V N 5.226 125.100 119.914 -0.066 0.000 2.599 145 V HA -0.058 4.062 4.120 -0.000 0.000 0.300 145 V C -0.006 176.114 176.094 0.043 0.000 1.034 145 V CA 0.888 63.176 62.300 -0.020 0.000 1.115 145 V CB 0.596 32.430 31.823 0.018 0.000 0.934 145 V HN 0.707 8.897 8.190 -0.000 0.000 0.485 146 E N 3.806 124.056 120.200 0.082 0.000 2.255 146 E HA 0.648 4.998 4.350 -0.000 0.000 0.256 146 E C 0.112 176.775 176.600 0.106 0.000 0.887 146 E CA -0.156 56.296 56.400 0.088 0.000 0.782 146 E CB 1.910 31.661 29.700 0.084 0.000 1.214 146 E HN 1.011 9.371 8.360 -0.000 0.000 0.417 147 G N 2.231 111.090 108.800 0.099 0.000 2.381 147 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.672 147 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.672 147 G C -0.648 174.290 174.900 0.063 0.000 1.324 147 G CA -0.942 44.220 45.100 0.104 0.000 0.975 147 G HN 0.584 8.874 8.290 -0.000 0.000 0.593 148 N N -0.169 118.555 118.700 0.040 0.000 2.234 148 N HA 0.203 4.942 4.740 -0.000 0.000 0.227 148 N C 2.052 177.307 175.510 -0.426 0.000 1.151 148 N CA 0.392 53.412 53.050 -0.051 0.000 0.865 148 N CB 0.748 39.292 38.487 0.095 0.000 1.066 148 N HN 0.602 8.982 8.380 -0.000 0.000 0.515 149 S N 0.512 115.805 115.700 -0.678 0.000 2.382 149 S HA -0.063 4.406 4.470 -0.000 0.000 0.228 149 S C 1.423 175.695 174.600 -0.546 0.000 1.027 149 S CA 0.852 58.388 58.200 -1.107 0.000 0.991 149 S CB -0.017 62.830 63.200 -0.589 0.000 0.823 149 S HN 0.190 8.500 8.310 -0.000 0.000 0.469 150 M N 2.159 121.570 119.600 -0.315 0.000 2.549 150 M HA 0.329 4.809 4.480 -0.000 0.000 0.273 150 M C -0.400 175.853 176.300 -0.077 0.000 1.213 150 M CA 0.204 55.366 55.300 -0.229 0.000 0.976 150 M CB -0.334 32.026 32.600 -0.399 0.000 1.457 150 M HN 0.106 8.396 8.290 -0.000 0.000 0.485 151 T N 1.476 115.972 114.554 -0.096 0.000 2.767 151 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 151 T C 0.238 174.911 174.700 -0.045 0.000 0.963 151 T CA -0.334 61.742 62.100 -0.040 0.000 1.019 151 T CB 1.470 70.335 68.868 -0.005 0.000 0.923 151 T HN 0.371 8.611 8.240 -0.000 0.000 0.468 152 A N 5.212 128.004 122.820 -0.047 0.000 2.293 152 A HA 0.736 5.055 4.320 -0.000 0.000 0.302 152 A C -2.347 175.231 177.584 -0.011 0.000 1.119 152 A CA -1.818 50.200 52.037 -0.032 0.000 0.823 152 A CB -0.137 18.834 19.000 -0.049 0.000 1.097 152 A HN 0.523 8.673 8.150 -0.000 0.000 0.491 153 P HA 0.122 4.542 4.420 -0.000 0.000 0.266 153 P C -0.157 177.145 177.300 0.003 0.000 1.195 153 P CA 0.348 63.453 63.100 0.008 0.000 0.768 153 P CB 0.182 31.889 31.700 0.011 0.000 0.838 154 T N 2.633 117.191 114.554 0.007 0.000 2.849 154 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 154 T C 1.240 175.942 174.700 0.002 0.000 1.010 154 T CA 1.496 63.599 62.100 0.005 0.000 1.161 154 T CB -0.603 68.269 68.868 0.007 0.000 0.989 154 T HN 0.848 9.088 8.240 -0.000 0.000 0.523 155 G N 2.651 111.450 108.800 -0.001 0.000 2.164 155 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.212 155 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.212 155 G C 0.046 174.943 174.900 -0.003 0.000 1.031 155 G CA -0.187 44.912 45.100 -0.001 0.000 0.730 155 G HN 0.857 9.147 8.290 -0.000 0.000 0.501 156 S N -0.471 115.223 115.700 -0.010 0.000 2.546 156 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 156 S C -0.337 174.244 174.600 -0.031 0.000 1.121 156 S CA -0.391 57.802 58.200 -0.012 0.000 0.887 156 S CB 2.422 65.618 63.200 -0.008 0.000 1.094 156 S HN 0.944 9.254 8.310 -0.000 0.000 0.474 157 K N 0.854 121.239 120.400 -0.024 0.000 2.532 157 K HA 0.719 5.039 4.320 -0.000 0.000 0.265 157 K C -2.968 173.631 176.600 -0.003 0.000 0.948 157 K CA -1.546 54.710 56.287 -0.052 0.000 0.842 157 K CB 0.751 33.225 32.500 -0.043 0.000 1.392 157 K HN 0.383 8.633 8.250 -0.000 0.000 0.436 158 P HA 0.245 4.665 4.420 -0.000 0.000 0.307 158 P C -0.872 176.185 177.300 -0.405 0.000 1.306 158 P CA -0.593 62.349 63.100 -0.264 0.000 0.742 158 P CB 0.878 32.360 31.700 -0.364 0.000 1.349 159 S N -1.523 113.710 115.700 -0.777 0.000 2.563 159 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 159 S C -1.924 172.172 174.600 -0.840 0.000 1.155 159 S CA -0.671 57.184 58.200 -0.575 0.000 0.928 159 S CB 0.014 63.069 63.200 -0.242 0.000 1.107 159 S HN 0.238 8.548 8.310 -0.000 0.000 0.462 160 F N 3.938 123.816 119.950 -0.120 0.000 2.451 160 F HA 0.411 4.937 4.527 -0.000 0.000 0.367 160 F C -2.427 173.339 175.800 -0.056 0.000 1.100 160 F CA -1.811 56.135 58.000 -0.090 0.000 1.171 160 F CB 1.262 40.283 39.000 0.036 0.000 1.405 160 F HN 0.271 8.571 8.300 -0.000 0.000 0.482 161 P HA -0.025 4.395 4.420 -0.000 0.000 0.269 161 P C -0.323 177.019 177.300 0.069 0.000 1.209 161 P CA -0.157 63.000 63.100 0.095 0.000 0.776 161 P CB 0.654 32.498 31.700 0.241 0.000 0.876 162 D N 1.535 121.998 120.400 0.104 0.000 2.472 162 D HA 0.243 4.883 4.640 -0.000 0.000 0.248 162 D C 1.261 177.633 176.300 0.119 0.000 1.174 162 D CA 1.645 55.701 54.000 0.094 0.000 0.883 162 D CB -0.374 40.486 40.800 0.101 0.000 1.149 162 D HN 0.581 8.951 8.370 -0.000 0.000 0.488 163 G N 3.125 111.955 108.800 0.049 0.000 2.797 163 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.195 163 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.195 163 G C 0.547 175.375 174.900 -0.121 0.000 1.026 163 G CA -0.004 45.157 45.100 0.101 0.000 0.759 163 G HN 0.509 8.799 8.290 -0.000 0.000 0.475 164 M N 0.449 119.757 119.600 -0.487 0.000 2.043 164 M HA 0.550 5.029 4.480 -0.000 0.000 0.272 164 M C -0.207 175.930 176.300 -0.271 0.000 1.279 164 M CA 0.191 55.090 55.300 -0.669 0.000 1.109 164 M CB 0.234 32.352 32.600 -0.804 0.000 1.377 164 M HN 0.072 8.362 8.290 -0.000 0.000 0.469 165 L N 1.697 122.795 121.223 -0.208 0.000 2.349 165 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 165 L C -0.554 176.395 176.870 0.132 0.000 0.996 165 L CA -0.250 54.574 54.840 -0.026 0.000 0.825 165 L CB 1.392 43.378 42.059 -0.122 0.000 1.243 165 L HN 0.489 8.719 8.230 -0.000 0.000 0.412 166 I N 0.813 121.390 120.570 0.012 0.000 2.441 166 I HA 0.583 4.753 4.170 -0.000 0.000 0.295 166 I C -0.721 175.209 176.117 -0.311 0.000 0.994 166 I CA -1.049 60.127 61.300 -0.206 0.000 1.144 166 I CB 1.885 39.473 38.000 -0.686 0.000 1.314 166 I HN 0.396 8.606 8.210 -0.000 0.000 0.445 167 L N 7.670 128.494 121.223 -0.665 0.000 2.261 167 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 167 L C -0.477 175.894 176.870 -0.832 0.000 1.059 167 L CA -0.118 54.008 54.840 -1.191 0.000 0.816 167 L CB 1.128 42.213 42.059 -1.622 0.000 1.191 167 L HN 0.534 8.764 8.230 -0.000 0.000 0.431 168 V N 3.876 123.211 119.914 -0.965 0.000 2.439 168 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 168 V C -0.353 175.311 176.094 -0.717 0.000 1.039 168 V CA -0.650 61.127 62.300 -0.872 0.000 0.913 168 V CB 1.408 32.516 31.823 -1.191 0.000 0.983 168 V HN 0.684 8.874 8.190 -0.000 0.000 0.460 169 D N 5.518 125.677 120.400 -0.401 0.000 2.420 169 D HA 0.396 5.035 4.640 -0.000 0.000 0.255 169 D C -1.995 174.236 176.300 -0.115 0.000 1.185 169 D CA -2.013 51.852 54.000 -0.226 0.000 0.904 169 D CB 2.495 43.178 40.800 -0.194 0.000 1.102 169 D HN 0.174 8.544 8.370 -0.000 0.000 0.534 170 P HA -0.106 4.314 4.420 -0.000 0.000 0.220 170 P C 0.593 177.889 177.300 -0.007 0.000 1.144 170 P CA 0.995 64.106 63.100 0.018 0.000 0.800 170 P CB 0.386 32.142 31.700 0.094 0.000 0.772 171 E N -1.233 118.957 120.200 -0.017 0.000 2.502 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 171 E C 0.384 176.966 176.600 -0.030 0.000 1.062 171 E CA 0.167 56.556 56.400 -0.019 0.000 0.867 171 E CB -0.022 29.668 29.700 -0.016 0.000 0.888 171 E HN 0.485 8.845 8.360 -0.000 0.000 0.510 172 Q N 0.462 120.235 119.800 -0.044 0.000 2.293 172 Q HA 0.477 4.817 4.340 -0.000 0.000 0.261 172 Q C -0.757 175.218 176.000 -0.042 0.000 0.960 172 Q CA -0.682 55.094 55.803 -0.045 0.000 0.882 172 Q CB 1.986 30.689 28.738 -0.058 0.000 1.275 172 Q HN 0.058 8.328 8.270 -0.000 0.000 0.445 173 A N 2.339 125.139 122.820 -0.034 0.000 2.511 173 A HA 0.188 4.508 4.320 -0.000 0.000 0.242 173 A C -0.030 177.531 177.584 -0.038 0.000 1.069 173 A CA -0.276 51.742 52.037 -0.031 0.000 0.763 173 A CB 0.302 19.287 19.000 -0.026 0.000 1.001 173 A HN 0.552 8.702 8.150 -0.000 0.000 0.498 174 V N 5.193 125.084 119.914 -0.038 0.000 2.339 174 V HA 0.145 4.264 4.120 -0.000 0.000 0.261 174 V C 0.224 176.292 176.094 -0.044 0.000 1.058 174 V CA -0.364 61.909 62.300 -0.044 0.000 0.897 174 V CB 0.240 32.039 31.823 -0.040 0.000 1.052 174 V HN 0.914 9.104 8.190 -0.000 0.000 0.480 175 E N 5.908 126.078 120.200 -0.050 0.000 2.349 175 E HA 0.354 4.704 4.350 -0.000 0.000 0.262 175 E C -2.400 174.162 176.600 -0.063 0.000 1.088 175 E CA -2.165 54.206 56.400 -0.048 0.000 0.899 175 E CB 0.599 30.271 29.700 -0.046 0.000 1.044 175 E HN 0.337 8.697 8.360 -0.000 0.000 0.420 176 P HA 0.009 4.429 4.420 -0.000 0.000 0.268 176 P C 0.651 177.892 177.300 -0.099 0.000 1.208 176 P CA 1.042 64.106 63.100 -0.060 0.000 0.777 176 P CB 0.366 32.047 31.700 -0.033 0.000 0.875 177 G N 0.550 109.266 108.800 -0.139 0.000 2.179 177 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 177 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 177 G C -0.051 174.629 174.900 -0.368 0.000 0.977 177 G CA 0.025 44.997 45.100 -0.214 0.000 0.641 177 G HN 0.518 8.808 8.290 -0.000 0.000 0.533 178 D N -0.455 119.761 120.400 -0.307 0.000 2.340 178 D HA 0.660 5.300 4.640 -0.000 0.000 0.251 178 D C 0.332 176.384 176.300 -0.414 0.000 1.080 178 D CA -0.165 53.637 54.000 -0.330 0.000 0.971 178 D CB 0.532 41.245 40.800 -0.145 0.000 1.137 178 D HN 0.120 8.490 8.370 -0.000 0.000 0.475 179 F N 0.344 120.280 119.950 -0.023 0.000 2.425 179 F HA 0.512 5.039 4.527 -0.000 0.000 0.331 179 F C 0.622 176.411 175.800 -0.017 0.000 1.085 179 F CA -0.500 57.484 58.000 -0.028 0.000 1.028 179 F CB 1.026 39.998 39.000 -0.046 0.000 1.177 179 F HN 0.401 8.701 8.300 -0.000 0.000 0.487 180 C N 1.868 121.309 119.300 0.235 0.000 3.314 180 C HA 0.718 5.178 4.460 -0.000 0.000 0.344 180 C C -1.618 173.448 174.990 0.126 0.000 1.461 180 C CA -1.092 57.983 59.018 0.095 0.000 1.249 180 C CB 1.203 28.951 27.740 0.014 0.000 1.632 180 C HN 0.602 8.832 8.230 -0.000 0.000 0.452 181 I N 2.127 122.662 120.570 -0.057 0.000 2.433 181 I HA 0.711 4.881 4.170 -0.000 0.000 0.292 181 I C 0.554 176.596 176.117 -0.125 0.000 1.001 181 I CA -0.021 61.185 61.300 -0.157 0.000 1.119 181 I CB 1.035 38.757 38.000 -0.462 0.000 1.289 181 I HN 1.210 9.420 8.210 -0.000 0.000 0.438 182 A N 6.816 129.616 122.820 -0.035 0.000 2.435 182 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 182 A C -0.592 177.068 177.584 0.127 0.000 1.147 182 A CA -0.775 51.280 52.037 0.029 0.000 0.775 182 A CB 1.894 20.924 19.000 0.050 0.000 1.340 182 A HN 0.668 8.818 8.150 -0.000 0.000 0.427 183 R N 0.271 120.854 120.500 0.139 0.000 2.476 183 R HA 0.626 4.966 4.340 -0.000 0.000 0.305 183 R C -1.748 174.620 176.300 0.114 0.000 0.965 183 R CA -0.310 55.903 56.100 0.188 0.000 0.867 183 R CB 1.169 31.590 30.300 0.200 0.000 1.176 183 R HN 0.664 8.934 8.270 -0.000 0.000 0.447 184 L N 3.014 124.301 121.223 0.108 0.000 2.313 184 L HA 0.480 4.820 4.340 -0.000 0.000 0.283 184 L C 1.043 177.947 176.870 0.057 0.000 1.013 184 L CA -0.419 54.464 54.840 0.072 0.000 0.816 184 L CB 2.025 44.128 42.059 0.074 0.000 1.236 184 L HN 0.982 9.212 8.230 -0.000 0.000 0.419 185 G N 1.847 110.671 108.800 0.040 0.000 2.153 185 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.252 185 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.252 185 G C 0.924 175.841 174.900 0.028 0.000 0.994 185 G CA 0.482 45.599 45.100 0.029 0.000 0.698 185 G HN 1.401 9.691 8.290 -0.000 0.000 0.521 186 G N -0.858 107.965 108.800 0.039 0.000 2.187 186 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.261 186 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.261 186 G C 0.563 175.478 174.900 0.026 0.000 1.000 186 G CA 1.609 46.731 45.100 0.037 0.000 0.718 186 G HN 1.576 9.866 8.290 -0.000 0.000 0.519 187 D N -0.743 119.672 120.400 0.024 0.000 3.041 187 D HA 0.188 4.827 4.640 -0.000 0.000 0.201 187 D C 0.943 177.212 176.300 -0.052 0.000 1.432 187 D CA 0.211 54.200 54.000 -0.019 0.000 1.469 187 D CB -0.612 40.174 40.800 -0.023 0.000 1.051 187 D HN 0.440 8.810 8.370 -0.000 0.000 0.203 188 E N 1.444 121.628 120.200 -0.028 0.000 2.373 188 E HA 0.063 4.412 4.350 -0.000 0.000 0.267 188 E C -0.624 176.058 176.600 0.138 0.000 1.032 188 E CA -0.422 55.957 56.400 -0.035 0.000 0.889 188 E CB 0.553 30.255 29.700 0.004 0.000 0.984 188 E HN 0.339 8.699 8.360 -0.000 0.000 0.425 189 F N 1.275 121.260 119.950 0.058 0.000 2.459 189 F HA 0.126 4.653 4.527 -0.000 0.000 0.346 189 F C 1.223 177.078 175.800 0.092 0.000 1.128 189 F CA -0.042 58.004 58.000 0.076 0.000 1.268 189 F CB 1.368 40.418 39.000 0.083 0.000 1.161 189 F HN 0.391 8.691 8.300 -0.000 0.000 0.583 190 T N 4.548 119.280 114.554 0.297 0.000 2.879 190 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 190 T C -1.307 173.522 174.700 0.216 0.000 0.993 190 T CA -0.489 61.739 62.100 0.213 0.000 0.975 190 T CB 0.548 69.509 68.868 0.157 0.000 0.981 190 T HN 0.461 8.701 8.240 -0.000 0.000 0.439 191 F N 6.829 126.791 119.950 0.020 0.000 2.293 191 F HA 0.591 5.117 4.527 -0.000 0.000 0.370 191 F C -0.028 175.756 175.800 -0.026 0.000 1.090 191 F CA -0.702 57.271 58.000 -0.046 0.000 1.133 191 F CB 0.153 39.102 39.000 -0.084 0.000 1.360 191 F HN 0.338 8.638 8.300 -0.000 0.000 0.489 192 K N 4.084 124.428 120.400 -0.093 0.000 2.137 192 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 192 K C -1.478 175.096 176.600 -0.043 0.000 1.048 192 K CA -1.137 55.043 56.287 -0.179 0.000 0.873 192 K CB 1.528 34.007 32.500 -0.034 0.000 1.442 192 K HN 0.435 8.685 8.250 -0.000 0.000 0.467 193 K N 1.885 122.293 120.400 0.013 0.000 2.449 193 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 193 K C -0.591 175.988 176.600 -0.034 0.000 0.989 193 K CA -0.439 55.850 56.287 0.002 0.000 0.916 193 K CB 0.747 33.255 32.500 0.012 0.000 1.136 193 K HN 0.548 8.798 8.250 -0.000 0.000 0.439 194 L N 7.016 128.212 121.223 -0.046 0.000 2.499 194 L HA 0.204 4.544 4.340 -0.000 0.000 0.273 194 L C -0.403 176.452 176.870 -0.025 0.000 1.195 194 L CA 0.172 55.001 54.840 -0.017 0.000 0.882 194 L CB 0.196 42.239 42.059 -0.026 0.000 1.133 194 L HN 0.673 8.903 8.230 -0.000 0.000 0.483 195 I N 2.239 122.833 120.570 0.039 0.000 3.095 195 I HA 0.590 4.760 4.170 -0.000 0.000 0.310 195 I C -1.245 174.941 176.117 0.115 0.000 1.196 195 I CA -1.102 60.225 61.300 0.045 0.000 0.985 195 I CB 2.110 40.130 38.000 0.033 0.000 1.250 195 I HN 0.444 8.654 8.210 -0.000 0.000 0.446 196 R N 2.118 122.670 120.500 0.087 0.000 2.439 196 R HA 0.492 4.832 4.340 -0.000 0.000 0.310 196 R C -1.816 174.555 176.300 0.117 0.000 0.955 196 R CA -0.566 55.602 56.100 0.114 0.000 0.853 196 R CB 1.801 32.132 30.300 0.051 0.000 1.171 196 R HN 0.839 9.109 8.270 -0.000 0.000 0.449 197 D N -0.177 120.344 120.400 0.203 0.000 2.863 197 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 197 D C -0.507 175.889 176.300 0.159 0.000 1.211 197 D CA -0.231 53.848 54.000 0.132 0.000 0.888 197 D CB 1.119 41.940 40.800 0.034 0.000 1.483 197 D HN 0.439 8.809 8.370 -0.000 0.000 0.533 198 S N 2.591 118.342 115.700 0.085 0.000 3.549 198 S HA -0.114 4.356 4.470 -0.000 0.000 0.366 198 S C 1.338 175.981 174.600 0.071 0.000 1.012 198 S CA 1.209 59.451 58.200 0.071 0.000 1.141 198 S CB -1.558 61.686 63.200 0.074 0.000 0.910 198 S HN 1.313 9.623 8.310 -0.000 0.000 0.471 199 G N -0.911 107.925 108.800 0.060 0.000 2.225 199 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 199 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 199 G C -0.157 174.758 174.900 0.025 0.000 0.988 199 G CA 0.785 45.906 45.100 0.035 0.000 0.625 199 G HN 0.839 9.129 8.290 -0.000 0.000 0.527 200 Q N 0.255 120.092 119.800 0.062 0.000 2.226 200 Q HA 0.705 5.045 4.340 -0.000 0.000 0.256 200 Q C -0.136 175.832 176.000 -0.053 0.000 0.962 200 Q CA -0.621 55.153 55.803 -0.048 0.000 0.887 200 Q CB 1.922 30.602 28.738 -0.097 0.000 1.282 200 Q HN 0.386 8.656 8.270 -0.000 0.000 0.449 201 V N 4.146 123.902 119.914 -0.264 0.000 2.547 201 V HA 0.617 4.737 4.120 -0.000 0.000 0.299 201 V C -0.909 174.948 176.094 -0.395 0.000 1.040 201 V CA -0.357 61.853 62.300 -0.149 0.000 0.913 201 V CB 0.922 32.687 31.823 -0.097 0.000 0.992 201 V HN 0.682 8.872 8.190 -0.000 0.000 0.449 202 F N 3.156 123.101 119.950 -0.007 0.000 2.599 202 F HA 0.585 5.111 4.527 -0.000 0.000 0.311 202 F C -0.324 175.473 175.800 -0.005 0.000 1.076 202 F CA -0.838 57.161 58.000 -0.001 0.000 0.937 202 F CB 1.712 40.712 39.000 0.001 0.000 1.282 202 F HN 0.117 8.417 8.300 -0.000 0.000 0.460 203 L N 2.474 123.817 121.223 0.199 0.000 2.265 203 L HA 0.437 4.776 4.340 -0.000 0.000 0.289 203 L C -0.437 176.501 176.870 0.112 0.000 1.033 203 L CA -0.403 54.504 54.840 0.113 0.000 0.814 203 L CB 1.456 43.565 42.059 0.083 0.000 1.203 203 L HN 0.633 8.863 8.230 -0.000 0.000 0.423 204 Q N 6.582 126.423 119.800 0.067 0.000 2.293 204 Q HA 0.478 4.818 4.340 -0.000 0.000 0.261 204 Q C -2.498 173.505 176.000 0.005 0.000 0.960 204 Q CA -1.761 54.065 55.803 0.038 0.000 0.882 204 Q CB 2.483 31.231 28.738 0.016 0.000 1.275 204 Q HN 0.272 8.542 8.270 -0.000 0.000 0.445 205 P HA 0.114 4.534 4.420 -0.000 0.000 0.286 205 P C 0.115 177.385 177.300 -0.049 0.000 1.261 205 P CA -0.261 62.799 63.100 -0.065 0.000 0.821 205 P CB 1.288 32.972 31.700 -0.027 0.000 1.013 206 L N 0.682 121.852 121.223 -0.088 0.000 2.395 206 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 206 L C 1.288 178.136 176.870 -0.037 0.000 1.130 206 L CA 0.705 55.528 54.840 -0.028 0.000 0.826 206 L CB -0.408 41.639 42.059 -0.019 0.000 0.941 206 L HN 0.484 8.714 8.230 -0.000 0.000 0.451 207 N N 0.636 119.286 118.700 -0.084 0.000 2.414 207 N HA 0.102 4.842 4.740 -0.000 0.000 0.256 207 N C -1.882 173.673 175.510 0.074 0.000 1.029 207 N CA -1.679 51.356 53.050 -0.024 0.000 0.948 207 N CB 1.784 40.200 38.487 -0.118 0.000 1.102 207 N HN -0.156 8.224 8.380 -0.000 0.000 0.496 208 P HA -0.123 4.297 4.420 -0.000 0.000 0.219 208 P C 1.033 178.398 177.300 0.109 0.000 1.146 208 P CA 1.183 64.327 63.100 0.073 0.000 0.808 208 P CB 0.413 32.141 31.700 0.045 0.000 0.779 209 Q N -1.666 118.231 119.800 0.161 0.000 2.124 209 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 209 Q C 0.242 176.326 176.000 0.140 0.000 0.977 209 Q CA 0.981 56.867 55.803 0.138 0.000 0.850 209 Q CB -0.436 28.389 28.738 0.144 0.000 0.901 209 Q HN 0.335 8.605 8.270 -0.000 0.000 0.429 210 Y N 1.796 122.102 120.300 0.011 0.000 2.511 210 Y HA 0.063 4.613 4.550 -0.000 0.000 0.332 210 Y C -1.657 174.251 175.900 0.012 0.000 1.177 210 Y CA -2.504 55.605 58.100 0.015 0.000 1.422 210 Y CB -0.180 38.290 38.460 0.017 0.000 1.271 210 Y HN 0.140 8.420 8.280 -0.000 0.000 0.550 211 P HA 0.077 4.497 4.420 -0.000 0.000 0.274 211 P C -0.504 176.857 177.300 0.102 0.000 1.231 211 P CA -0.413 62.735 63.100 0.081 0.000 0.790 211 P CB 1.025 32.754 31.700 0.049 0.000 0.951 212 M N 2.892 122.535 119.600 0.071 0.000 2.255 212 M HA 0.397 4.877 4.480 -0.000 0.000 0.336 212 M C -0.136 176.258 176.300 0.157 0.000 1.135 212 M CA -0.423 54.927 55.300 0.084 0.000 1.145 212 M CB 0.368 32.958 32.600 -0.016 0.000 1.473 212 M HN 0.372 8.662 8.290 -0.000 0.000 0.462 213 I N 4.730 125.431 120.570 0.218 0.000 2.512 213 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 213 I C -2.682 173.571 176.117 0.227 0.000 1.069 213 I CA -2.348 59.076 61.300 0.206 0.000 1.056 213 I CB 2.402 40.479 38.000 0.128 0.000 1.229 213 I HN 0.477 8.687 8.210 -0.000 0.000 0.429 214 P HA 0.039 4.459 4.420 -0.000 0.000 0.267 214 P C -0.878 176.334 177.300 -0.146 0.000 1.209 214 P CA -0.138 62.833 63.100 -0.215 0.000 0.763 214 P CB 0.242 31.808 31.700 -0.223 0.000 0.816 215 c N 6.267 124.752 118.600 -0.192 0.000 2.225 215 c HA 0.386 4.956 4.570 -0.000 0.000 0.328 215 c C 0.374 174.395 174.090 -0.116 0.000 1.187 215 c CA 0.003 56.273 56.329 -0.098 0.000 1.665 215 c CB -1.966 40.511 42.510 -0.056 0.000 2.253 215 c HN 0.545 8.775 8.230 -0.000 0.000 0.497 216 N N 2.510 121.163 118.700 -0.079 0.000 2.431 216 N HA 0.153 4.893 4.740 -0.000 0.000 0.137 216 N C 0.997 176.485 175.510 -0.038 0.000 1.797 216 N CA -0.424 52.584 53.050 -0.069 0.000 1.247 216 N CB -0.511 37.929 38.487 -0.078 0.000 1.489 216 N HN 0.615 8.995 8.380 -0.000 0.000 0.312 217 E N 1.712 121.893 120.200 -0.031 0.000 2.012 217 E HA -0.124 4.226 4.350 -0.000 0.000 0.211 217 E C 1.414 178.010 176.600 -0.007 0.000 1.029 217 E CA 2.470 58.860 56.400 -0.017 0.000 0.867 217 E CB -0.591 29.101 29.700 -0.014 0.000 0.790 217 E HN 0.492 8.852 8.360 -0.000 0.000 0.482 218 S N -1.196 114.503 115.700 -0.002 0.000 2.653 218 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 218 S C 0.942 175.552 174.600 0.017 0.000 0.970 218 S CA 0.326 58.531 58.200 0.010 0.000 0.947 218 S CB -0.976 62.232 63.200 0.013 0.000 0.771 218 S HN 0.341 8.651 8.310 -0.000 0.000 0.538 219 c N 2.328 120.933 118.600 0.008 0.000 2.239 219 c HA 0.721 5.291 4.570 -0.000 0.000 0.325 219 c C 0.213 174.312 174.090 0.014 0.000 1.231 219 c CA -0.544 55.794 56.329 0.014 0.000 1.652 219 c CB -0.216 42.293 42.510 -0.001 0.000 2.284 219 c HN 0.467 8.697 8.230 -0.000 0.000 0.499 220 S N 5.089 120.807 115.700 0.031 0.000 2.659 220 S HA 0.566 5.036 4.470 -0.000 0.000 0.312 220 S C -0.680 173.938 174.600 0.031 0.000 1.114 220 S CA -0.441 57.776 58.200 0.029 0.000 1.063 220 S CB 1.030 64.253 63.200 0.038 0.000 0.996 220 S HN 0.705 9.015 8.310 -0.000 0.000 0.478 221 V N 6.349 126.270 119.914 0.012 0.000 2.521 221 V HA 0.106 4.226 4.120 -0.000 0.000 0.286 221 V C 1.174 177.265 176.094 -0.006 0.000 1.034 221 V CA 0.060 62.359 62.300 -0.001 0.000 1.045 221 V CB 1.226 33.042 31.823 -0.011 0.000 0.974 221 V HN 0.864 9.054 8.190 -0.000 0.000 0.480 222 V N 3.806 123.701 119.914 -0.032 0.000 3.174 222 V HA 0.436 4.556 4.120 -0.000 0.000 0.254 222 V C 0.999 177.071 176.094 -0.037 0.000 1.120 222 V CA 1.251 63.532 62.300 -0.032 0.000 1.114 222 V CB -0.238 31.521 31.823 -0.106 0.000 0.756 222 V HN 1.111 9.301 8.190 -0.000 0.000 0.467 223 G N -0.078 108.676 108.800 -0.075 0.000 2.368 223 G HA2 0.240 4.200 3.960 -0.000 0.000 0.303 223 G HA3 0.240 4.200 3.960 -0.000 0.000 0.303 223 G C -1.212 173.614 174.900 -0.123 0.000 1.590 223 G CA -0.793 44.253 45.100 -0.090 0.000 0.938 223 G HN 0.079 8.369 8.290 -0.000 0.000 0.675 224 K N 0.468 120.799 120.400 -0.114 0.000 2.270 224 K HA 0.546 4.866 4.320 -0.000 0.000 0.276 224 K C 0.042 176.547 176.600 -0.159 0.000 1.023 224 K CA -0.557 55.669 56.287 -0.102 0.000 0.955 224 K CB 1.099 33.552 32.500 -0.078 0.000 0.975 224 K HN 0.278 8.528 8.250 -0.000 0.000 0.471 225 V N 7.073 126.923 119.914 -0.108 0.000 2.408 225 V HA 0.084 4.204 4.120 -0.000 0.000 0.267 225 V C 0.992 177.016 176.094 -0.116 0.000 1.047 225 V CA -0.106 62.085 62.300 -0.182 0.000 0.937 225 V CB 0.617 32.367 31.823 -0.121 0.000 0.999 225 V HN 0.806 8.996 8.190 -0.000 0.000 0.472 226 I N 2.087 122.538 120.570 -0.199 0.000 4.139 226 I HA 0.786 4.956 4.170 -0.000 0.000 0.335 226 I C 0.559 176.616 176.117 -0.100 0.000 1.327 226 I CA 0.068 61.291 61.300 -0.128 0.000 1.112 226 I CB 0.513 38.416 38.000 -0.161 0.000 1.058 226 I HN 0.533 8.743 8.210 -0.000 0.000 0.396 227 A N 0.243 122.977 122.820 -0.143 0.000 2.599 227 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 227 A C -1.019 176.575 177.584 0.018 0.000 1.055 227 A CA -0.299 51.719 52.037 -0.032 0.000 0.683 227 A CB 1.443 20.423 19.000 -0.033 0.000 1.278 227 A HN 0.099 8.249 8.150 -0.000 0.000 0.412 228 S N -0.142 115.654 115.700 0.160 0.000 2.556 228 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 228 S C -1.230 173.465 174.600 0.158 0.000 1.135 228 S CA 0.180 58.497 58.200 0.194 0.000 0.858 228 S CB 1.409 64.762 63.200 0.255 0.000 1.114 228 S HN 1.550 9.860 8.310 -0.000 0.000 0.468 229 Q N 1.378 121.212 119.800 0.057 0.000 2.756 229 Q HA 0.423 4.763 4.340 -0.000 0.000 0.295 229 Q C -1.910 174.001 176.000 -0.149 0.000 0.903 229 Q CA -1.039 54.763 55.803 -0.003 0.000 0.768 229 Q CB 0.590 29.370 28.738 0.070 0.000 1.472 229 Q HN 0.598 8.868 8.270 -0.000 0.000 0.416 230 W N 2.180 123.547 121.300 0.110 0.000 2.315 230 W HA 0.426 5.086 4.660 0.000 0.000 0.316 230 W C -2.027 174.519 176.519 0.045 0.000 1.211 230 W CA -1.369 56.017 57.345 0.068 0.000 1.201 230 W CB 0.837 30.345 29.460 0.079 0.000 1.184 230 W HN 0.404 8.584 8.180 -0.000 0.000 0.544 231 P HA -0.073 4.347 4.420 -0.000 0.000 0.268 231 P C 0.453 177.843 177.300 0.151 0.000 1.205 231 P CA 0.326 63.464 63.100 0.063 0.000 0.771 231 P CB 0.929 32.638 31.700 0.016 0.000 0.858 232 E N 1.630 121.911 120.200 0.135 0.000 2.333 232 E HA -0.253 4.096 4.350 -0.000 0.000 0.200 232 E C 0.648 177.357 176.600 0.182 0.000 1.010 232 E CA 1.309 57.848 56.400 0.233 0.000 0.841 232 E CB -0.315 29.459 29.700 0.124 0.000 0.757 232 E HN 0.342 8.702 8.360 -0.000 0.000 0.508 233 E N 0.812 121.050 120.200 0.063 0.000 2.153 233 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 233 E C 1.981 178.538 176.600 -0.072 0.000 0.988 233 E CA 1.702 58.109 56.400 0.011 0.000 0.811 233 E CB -0.565 29.132 29.700 -0.006 0.000 0.746 233 E HN 0.300 8.660 8.360 -0.000 0.000 0.466 234 T N 0.449 114.885 114.554 -0.197 0.000 2.760 234 T HA -0.189 4.160 4.350 -0.000 0.000 0.269 234 T C 0.412 174.685 174.700 -0.712 0.000 1.047 234 T CA 1.114 62.886 62.100 -0.547 0.000 1.139 234 T CB -0.354 67.953 68.868 -0.934 0.000 0.855 234 T HN 0.137 8.377 8.240 -0.000 0.000 0.471 235 F N 1.485 121.414 119.950 -0.036 0.000 2.883 235 F HA 0.527 5.053 4.527 -0.000 0.000 0.312 235 F C 1.456 177.237 175.800 -0.032 0.000 1.246 235 F CA -0.692 57.282 58.000 -0.044 0.000 1.238 235 F CB -0.504 38.476 39.000 -0.032 0.000 1.195 235 F HN 0.237 8.537 8.300 -0.000 0.000 0.526 236 G N 0.000 108.821 108.800 0.036 0.000 5.446 236 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G CA 0.000 45.118 45.100 0.031 0.000 0.502 236 G HN 0.000 8.290 8.290 -0.000 0.000 0.925