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 3ciq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 0 M C 0.000 176.341 176.300 0.069 0.000 1.140 0 M CA 0.000 55.378 55.300 0.129 0.000 0.988 0 M CB 0.000 32.654 32.600 0.090 0.000 1.302 1 I N 1.360 121.980 120.570 0.084 0.000 2.499 1 I HA 0.570 4.724 4.170 -0.026 0.000 0.288 1 I C -0.747 175.363 176.117 -0.012 0.000 1.048 1 I CA -0.078 61.169 61.300 -0.089 0.000 1.062 1 I CB 1.947 39.732 38.000 -0.357 0.000 1.238 1 I HN 0.134 8.344 8.210 -0.000 0.000 0.426 2 Q N 6.894 126.702 119.800 0.014 0.000 2.340 2 Q HA 0.629 4.953 4.340 -0.026 0.000 0.259 2 Q C -1.136 174.917 176.000 0.090 0.000 0.964 2 Q CA -0.191 55.677 55.803 0.109 0.000 0.900 2 Q CB 0.850 29.638 28.738 0.084 0.000 1.228 2 Q HN 0.622 8.892 8.270 -0.000 0.000 0.449 3 R N 1.564 122.176 120.500 0.188 0.000 2.566 3 R HA 0.384 4.708 4.340 -0.026 0.000 0.271 3 R C -1.097 175.327 176.300 0.207 0.000 1.071 3 R CA -0.460 55.755 56.100 0.192 0.000 0.915 3 R CB 1.401 31.841 30.300 0.233 0.000 1.228 3 R HN 0.810 9.080 8.270 -0.000 0.000 0.449 4 T N 1.884 116.516 114.554 0.130 0.000 2.870 4 T HA 0.285 4.619 4.350 -0.026 0.000 0.300 4 T C -1.962 172.748 174.700 0.016 0.000 0.989 4 T CA -1.151 60.992 62.100 0.072 0.000 1.139 4 T CB 0.812 69.721 68.868 0.068 0.000 0.920 4 T HN 0.309 8.549 8.240 -0.000 0.000 0.537 5 P HA 0.233 4.653 4.420 -0.000 0.000 0.269 5 P C -0.527 176.739 177.300 -0.056 0.000 1.209 5 P CA -0.423 62.604 63.100 -0.122 0.000 0.776 5 P CB 0.580 32.197 31.700 -0.138 0.000 0.876 6 K N 2.407 122.763 120.400 -0.074 0.000 2.164 6 K HA 0.566 4.871 4.320 -0.026 0.000 0.258 6 K C 0.009 176.629 176.600 0.034 0.000 0.951 6 K CA -0.745 55.538 56.287 -0.007 0.000 0.844 6 K CB 1.478 33.978 32.500 -0.001 0.000 1.099 6 K HN 0.466 8.716 8.250 -0.000 0.000 0.435 7 I N 2.583 123.197 120.570 0.072 0.000 2.465 7 I HA 0.167 4.321 4.170 -0.026 0.000 0.291 7 I C -0.366 175.845 176.117 0.157 0.000 1.014 7 I CA -0.805 60.560 61.300 0.109 0.000 1.093 7 I CB 1.929 39.975 38.000 0.077 0.000 1.267 7 I HN 0.139 8.349 8.210 -0.000 0.000 0.431 8 Q N 5.940 125.878 119.800 0.230 0.000 2.331 8 Q HA 0.553 4.877 4.340 -0.026 0.000 0.267 8 Q C -1.052 175.092 176.000 0.241 0.000 1.006 8 Q CA -0.721 55.246 55.803 0.274 0.000 0.818 8 Q CB 2.881 31.837 28.738 0.364 0.000 1.276 8 Q HN 0.383 8.653 8.270 -0.000 0.000 0.450 9 V N 4.550 124.610 119.914 0.244 0.000 2.378 9 V HA 0.588 4.692 4.120 -0.026 0.000 0.288 9 V C -0.916 175.376 176.094 0.330 0.000 1.016 9 V CA -0.823 61.575 62.300 0.164 0.000 0.840 9 V CB 0.197 32.130 31.823 0.183 0.000 0.994 9 V HN 0.728 8.918 8.190 -0.000 0.000 0.431 10 Y N 1.823 122.206 120.300 0.138 0.000 2.638 10 Y HA 0.821 5.355 4.550 -0.026 0.000 0.335 10 Y C -0.101 175.794 175.900 -0.009 0.000 1.155 10 Y CA -1.244 56.966 58.100 0.183 0.000 1.046 10 Y CB 1.277 39.826 38.460 0.149 0.000 1.303 10 Y HN 0.518 8.798 8.280 -0.000 0.000 0.460 11 S N 0.785 116.635 115.700 0.251 0.000 2.585 11 S HA 0.400 4.855 4.470 -0.026 0.000 0.277 11 S C 0.791 175.529 174.600 0.229 0.000 1.241 11 S CA -0.579 57.694 58.200 0.121 0.000 1.041 11 S CB 2.064 65.404 63.200 0.234 0.000 0.987 11 S HN 0.944 9.254 8.310 -0.000 0.000 0.512 12 R N 1.199 121.775 120.500 0.127 0.000 2.094 12 R HA 0.054 4.378 4.340 -0.026 0.000 0.239 12 R C -0.430 175.699 176.300 -0.284 0.000 1.137 12 R CA 1.525 57.570 56.100 -0.091 0.000 0.943 12 R CB -0.430 29.795 30.300 -0.126 0.000 0.850 12 R HN 0.710 8.980 8.270 -0.000 0.000 0.433 13 F N 0.457 120.507 119.950 0.167 0.000 2.523 13 F HA 0.460 4.971 4.527 -0.026 0.000 0.329 13 F C -1.784 174.113 175.800 0.161 0.000 1.061 13 F CA -3.006 55.072 58.000 0.130 0.000 0.967 13 F CB 1.380 40.436 39.000 0.093 0.000 1.218 13 F HN 0.008 8.308 8.300 -0.000 0.000 0.480 14 P HA 0.034 4.454 4.420 -0.000 0.000 0.266 14 P C -0.905 176.556 177.300 0.269 0.000 1.195 14 P CA -0.149 63.115 63.100 0.273 0.000 0.768 14 P CB 0.454 32.270 31.700 0.194 0.000 0.838 15 A N 3.791 126.804 122.820 0.322 0.000 2.522 15 A HA 0.107 4.411 4.320 -0.026 0.000 0.256 15 A C 0.446 178.136 177.584 0.177 0.000 1.086 15 A CA 0.224 52.450 52.037 0.315 0.000 0.763 15 A CB -0.418 18.905 19.000 0.539 0.000 1.024 15 A HN 0.422 8.572 8.150 -0.000 0.000 0.502 16 E N 2.713 122.974 120.200 0.102 0.000 2.145 16 E HA 0.148 4.482 4.350 -0.026 0.000 0.262 16 E C -0.852 175.767 176.600 0.033 0.000 0.883 16 E CA -0.767 55.666 56.400 0.055 0.000 0.748 16 E CB 0.985 30.696 29.700 0.018 0.000 1.140 16 E HN 0.636 8.996 8.360 -0.000 0.000 0.417 17 N N 1.247 119.980 118.700 0.055 0.000 2.374 17 N HA 0.034 4.758 4.740 -0.026 0.000 0.269 17 N C 1.185 176.705 175.510 0.016 0.000 1.310 17 N CA 1.284 54.365 53.050 0.051 0.000 0.877 17 N CB 0.727 39.251 38.487 0.063 0.000 1.096 17 N HN 0.851 9.231 8.380 -0.000 0.000 0.484 18 G N 1.487 110.285 108.800 -0.003 0.000 2.279 18 G HA2 -0.264 3.681 3.960 -0.026 0.000 0.223 18 G HA3 -0.264 3.681 3.960 -0.026 0.000 0.223 18 G C 0.305 175.174 174.900 -0.051 0.000 1.015 18 G CA 0.013 45.102 45.100 -0.019 0.000 0.621 18 G HN 0.588 8.878 8.290 -0.000 0.000 0.506 19 K N 1.234 121.592 120.400 -0.069 0.000 2.110 19 K HA 0.647 4.951 4.320 -0.026 0.000 0.263 19 K C 0.562 177.069 176.600 -0.154 0.000 0.975 19 K CA 0.101 56.333 56.287 -0.092 0.000 0.895 19 K CB 1.245 33.699 32.500 -0.076 0.000 1.060 19 K HN 0.142 8.392 8.250 -0.000 0.000 0.448 20 S N 2.051 117.665 115.700 -0.144 0.000 2.572 20 S HA 0.159 4.613 4.470 -0.026 0.000 0.279 20 S C -0.448 174.054 174.600 -0.163 0.000 1.341 20 S CA -0.270 57.819 58.200 -0.184 0.000 1.043 20 S CB 0.197 63.325 63.200 -0.120 0.000 0.887 20 S HN 0.701 9.011 8.310 -0.000 0.000 0.516 21 N N 1.206 119.754 118.700 -0.252 0.000 3.277 21 N HA 0.481 5.205 4.740 -0.026 0.000 0.278 21 N C -2.115 173.392 175.510 -0.004 0.000 1.544 21 N CA -0.504 52.522 53.050 -0.040 0.000 0.869 21 N CB 0.788 39.141 38.487 -0.224 0.000 1.584 21 N HN 0.493 8.873 8.380 -0.000 0.000 0.564 22 F N 0.624 120.709 119.950 0.226 0.000 2.551 22 F HA 0.555 5.066 4.527 -0.027 0.000 0.316 22 F C -0.186 175.724 175.800 0.183 0.000 1.089 22 F CA -0.744 57.405 58.000 0.249 0.000 0.915 22 F CB 1.643 40.708 39.000 0.108 0.000 1.186 22 F HN 0.219 8.519 8.300 -0.000 0.000 0.456 23 L N 4.305 125.556 121.223 0.046 0.000 2.296 23 L HA 0.527 4.851 4.340 -0.026 0.000 0.286 23 L C -0.899 175.836 176.870 -0.224 0.000 1.023 23 L CA -0.304 54.249 54.840 -0.478 0.000 0.812 23 L CB 0.651 41.974 42.059 -1.227 0.000 1.223 23 L HN 0.444 8.674 8.230 -0.000 0.000 0.421 24 N N 3.576 122.075 118.700 -0.334 0.000 2.399 24 N HA 0.380 5.104 4.740 -0.026 0.000 0.295 24 N C -1.348 173.982 175.510 -0.300 0.000 1.048 24 N CA -0.283 52.572 53.050 -0.325 0.000 0.886 24 N CB 1.870 39.929 38.487 -0.713 0.000 1.185 24 N HN 0.600 8.980 8.380 -0.000 0.000 0.487 25 c N 3.936 122.500 118.600 -0.060 0.000 2.356 25 c HA 0.388 4.942 4.570 -0.026 0.000 0.324 25 c C -0.829 173.363 174.090 0.171 0.000 1.167 25 c CA -0.814 55.535 56.329 0.033 0.000 1.420 25 c CB -1.287 41.253 42.510 0.050 0.000 2.036 25 c HN 0.705 8.935 8.230 -0.000 0.000 0.435 26 Y N 5.700 126.037 120.300 0.061 0.000 2.341 26 Y HA 0.638 5.174 4.550 -0.025 0.000 0.340 26 Y C -0.417 175.567 175.900 0.139 0.000 0.997 26 Y CA -0.137 58.049 58.100 0.144 0.000 1.149 26 Y CB 0.990 39.557 38.460 0.178 0.000 1.171 26 Y HN 0.522 8.802 8.280 -0.000 0.000 0.494 27 V N 6.138 125.954 119.914 -0.163 0.000 2.448 27 V HA 0.556 4.661 4.120 -0.026 0.000 0.295 27 V C -0.597 175.324 176.094 -0.288 0.000 1.025 27 V CA -0.600 61.648 62.300 -0.086 0.000 0.859 27 V CB 1.379 33.256 31.823 0.089 0.000 0.988 27 V HN 0.831 9.021 8.190 -0.000 0.000 0.431 28 S N 2.769 118.284 115.700 -0.308 0.000 2.570 28 S HA 1.033 5.487 4.470 -0.026 0.000 0.286 28 S C -0.192 173.905 174.600 -0.838 0.000 1.099 28 S CA 0.003 57.860 58.200 -0.572 0.000 0.913 28 S CB 2.464 65.503 63.200 -0.268 0.000 1.085 28 S HN 1.504 9.814 8.310 -0.000 0.000 0.480 29 G N 0.420 108.342 108.800 -1.462 0.000 2.393 29 G HA2 0.506 4.450 3.960 -0.026 0.000 0.264 29 G HA3 0.506 4.450 3.960 -0.026 0.000 0.264 29 G C -2.200 172.005 174.900 -1.158 0.000 1.221 29 G CA -0.804 43.620 45.100 -1.125 0.000 0.912 29 G HN 0.642 8.932 8.290 -0.000 0.000 0.483 30 F N 1.142 121.072 119.950 -0.034 0.000 2.529 30 F HA 0.606 5.116 4.527 -0.028 0.000 0.320 30 F C 0.039 176.047 175.800 0.347 0.000 1.118 30 F CA -0.497 57.549 58.000 0.077 0.000 0.915 30 F CB 1.656 40.601 39.000 -0.091 0.000 1.161 30 F HN 0.556 8.856 8.300 -0.000 0.000 0.445 31 H N 1.836 121.330 119.070 0.708 0.000 3.195 31 H HA -0.095 4.448 4.556 -0.021 0.000 0.330 31 H C -2.241 173.200 175.328 0.187 0.000 1.015 31 H CA -0.001 56.262 56.048 0.358 0.000 1.043 31 H CB -0.742 29.163 29.762 0.239 0.000 1.581 31 H HN 0.422 8.702 8.280 -0.000 0.000 0.365 32 P HA -0.192 4.228 4.420 -0.000 0.000 0.215 32 P C 0.689 177.812 177.300 -0.294 0.000 1.153 32 P CA 1.904 64.526 63.100 -0.796 0.000 0.853 32 P CB -0.024 31.158 31.700 -0.864 0.000 0.788 33 S N 0.143 115.687 115.700 -0.259 0.000 3.245 33 S HA -0.234 4.220 4.470 -0.026 0.000 0.306 33 S C -0.166 174.310 174.600 -0.207 0.000 0.878 33 S CA 0.834 58.894 58.200 -0.233 0.000 1.354 33 S CB -2.753 60.323 63.200 -0.207 0.000 0.969 33 S HN 0.383 8.693 8.310 -0.000 0.000 0.493 34 D N -1.409 118.878 120.400 -0.188 0.000 2.751 34 D HA -0.203 4.421 4.640 -0.026 0.000 0.233 34 D C 0.216 176.449 176.300 -0.111 0.000 1.149 34 D CA 1.298 55.213 54.000 -0.141 0.000 0.682 34 D CB -1.427 39.295 40.800 -0.130 0.000 1.068 34 D HN 1.003 9.373 8.370 -0.000 0.000 0.429 35 I N 0.591 121.103 120.570 -0.096 0.000 2.775 35 I HA -0.070 4.084 4.170 -0.026 0.000 0.290 35 I C 0.476 176.568 176.117 -0.042 0.000 1.203 35 I CA 0.607 61.900 61.300 -0.012 0.000 1.433 35 I CB 0.405 38.435 38.000 0.049 0.000 1.354 35 I HN -0.005 8.205 8.210 -0.000 0.000 0.579 36 E N 6.597 126.771 120.200 -0.042 0.000 2.073 36 E HA 0.344 4.679 4.350 -0.026 0.000 0.269 36 E C -1.245 175.261 176.600 -0.157 0.000 0.917 36 E CA -0.559 55.787 56.400 -0.090 0.000 0.757 36 E CB 1.609 31.270 29.700 -0.066 0.000 1.111 36 E HN 0.374 8.734 8.360 -0.000 0.000 0.410 37 V N 4.148 123.862 119.914 -0.334 0.000 2.417 37 V HA 0.334 4.438 4.120 -0.026 0.000 0.291 37 V C -0.202 175.586 176.094 -0.511 0.000 1.024 37 V CA -0.763 61.215 62.300 -0.537 0.000 0.861 37 V CB 1.789 32.983 31.823 -1.047 0.000 0.985 37 V HN 0.602 8.792 8.190 -0.000 0.000 0.436 38 D N 3.826 124.048 120.400 -0.297 0.000 2.575 38 D HA 0.582 5.206 4.640 -0.026 0.000 0.236 38 D C -0.818 175.407 176.300 -0.125 0.000 1.075 38 D CA -0.362 53.531 54.000 -0.179 0.000 0.860 38 D CB 3.004 43.745 40.800 -0.099 0.000 1.475 38 D HN 0.292 8.662 8.370 -0.000 0.000 0.474 39 L N 1.582 122.764 121.223 -0.069 0.000 2.295 39 L HA 0.481 4.805 4.340 -0.026 0.000 0.285 39 L C -0.376 176.499 176.870 0.008 0.000 1.035 39 L CA -0.715 54.109 54.840 -0.027 0.000 0.806 39 L CB 1.182 43.225 42.059 -0.026 0.000 1.214 39 L HN 0.111 8.341 8.230 -0.000 0.000 0.426 40 L N 3.741 124.982 121.223 0.030 0.000 2.322 40 L HA 0.492 4.816 4.340 -0.026 0.000 0.281 40 L C -0.172 176.707 176.870 0.015 0.000 1.014 40 L CA -0.547 54.304 54.840 0.019 0.000 0.815 40 L CB 1.805 43.865 42.059 0.001 0.000 1.247 40 L HN 0.498 8.728 8.230 -0.000 0.000 0.421 41 K N 4.021 124.393 120.400 -0.047 0.000 2.347 41 K HA 0.238 4.543 4.320 -0.026 0.000 0.262 41 K C -0.310 176.169 176.600 -0.201 0.000 1.052 41 K CA -0.333 55.804 56.287 -0.250 0.000 0.946 41 K CB 0.293 32.711 32.500 -0.137 0.000 1.220 41 K HN 0.657 8.907 8.250 -0.000 0.000 0.450 42 N N 3.225 121.788 118.700 -0.228 0.000 2.754 42 N HA -0.198 4.527 4.740 -0.026 0.000 0.248 42 N C 0.462 175.933 175.510 -0.065 0.000 1.093 42 N CA 1.315 54.291 53.050 -0.123 0.000 0.699 42 N CB -1.274 37.149 38.487 -0.106 0.000 1.016 42 N HN 1.066 9.446 8.380 -0.000 0.000 0.552 43 G N -1.318 107.451 108.800 -0.051 0.000 2.176 43 G HA2 -0.292 3.652 3.960 -0.026 0.000 0.253 43 G HA3 -0.292 3.652 3.960 -0.026 0.000 0.253 43 G C -0.322 174.564 174.900 -0.023 0.000 0.979 43 G CA 0.479 45.563 45.100 -0.026 0.000 0.641 43 G HN 0.393 8.683 8.290 -0.000 0.000 0.530 44 E N 0.425 120.607 120.200 -0.030 0.000 2.166 44 E HA 0.374 4.708 4.350 -0.026 0.000 0.275 44 E C 0.570 177.163 176.600 -0.012 0.000 0.941 44 E CA -0.895 55.493 56.400 -0.019 0.000 0.784 44 E CB 1.354 31.042 29.700 -0.019 0.000 1.115 44 E HN 0.430 8.790 8.360 -0.000 0.000 0.399 45 R N 3.095 123.589 120.500 -0.009 0.000 2.537 45 R HA 0.019 4.344 4.340 -0.026 0.000 0.281 45 R C -0.112 176.192 176.300 0.007 0.000 0.988 45 R CA 0.221 56.318 56.100 -0.005 0.000 1.077 45 R CB 0.141 30.434 30.300 -0.011 0.000 0.932 45 R HN 0.458 8.728 8.270 -0.000 0.000 0.409 46 I N 4.476 125.056 120.570 0.016 0.000 2.396 46 I HA 0.014 4.168 4.170 -0.026 0.000 0.292 46 I C 1.491 177.622 176.117 0.024 0.000 0.999 46 I CA -0.432 60.887 61.300 0.031 0.000 1.310 46 I CB 1.684 39.716 38.000 0.053 0.000 1.404 46 I HN 0.692 8.902 8.210 -0.000 0.000 0.496 47 E N 4.630 124.845 120.200 0.025 0.000 2.007 47 E HA -0.131 4.203 4.350 -0.026 0.000 0.194 47 E C 0.532 177.146 176.600 0.022 0.000 0.999 47 E CA 1.457 57.869 56.400 0.020 0.000 0.811 47 E CB 0.007 29.719 29.700 0.019 0.000 0.762 47 E HN 0.468 8.828 8.360 -0.000 0.000 0.450 48 K N 1.878 122.291 120.400 0.021 0.000 2.997 48 K HA 0.151 4.455 4.320 -0.026 0.000 0.249 48 K C -0.211 176.392 176.600 0.006 0.000 1.284 48 K CA -0.256 56.040 56.287 0.015 0.000 1.245 48 K CB 0.435 32.943 32.500 0.014 0.000 1.670 48 K HN -0.019 8.231 8.250 -0.000 0.000 0.385 49 V N -1.726 118.199 119.914 0.017 0.000 2.732 49 V HA 0.325 4.429 4.120 -0.026 0.000 0.297 49 V C 0.123 176.189 176.094 -0.046 0.000 1.060 49 V CA -0.600 61.705 62.300 0.008 0.000 1.038 49 V CB 1.219 33.093 31.823 0.085 0.000 1.003 49 V HN 0.292 8.482 8.190 -0.000 0.000 0.481 50 E N 2.715 122.757 120.200 -0.263 0.000 2.320 50 E HA 0.571 4.905 4.350 -0.026 0.000 0.264 50 E C -1.239 174.963 176.600 -0.663 0.000 0.923 50 E CA -0.730 55.369 56.400 -0.502 0.000 0.796 50 E CB 2.310 31.552 29.700 -0.762 0.000 1.262 50 E HN 1.048 9.408 8.360 -0.000 0.000 0.428 51 H N -1.589 117.113 119.070 -0.614 0.000 2.961 51 H HA 0.377 4.918 4.556 -0.026 0.000 0.371 51 H C -0.585 174.626 175.328 -0.195 0.000 1.190 51 H CA -0.882 54.804 56.048 -0.605 0.000 1.138 51 H CB 1.212 30.276 29.762 -1.164 0.000 1.816 51 H HN 0.530 8.810 8.280 -0.000 0.000 0.551 52 S N 1.564 117.272 115.700 0.014 0.000 2.617 52 S HA 0.059 4.513 4.470 -0.026 0.000 0.259 52 S C -0.015 174.597 174.600 0.020 0.000 1.301 52 S CA -0.609 57.613 58.200 0.036 0.000 0.984 52 S CB 0.514 63.773 63.200 0.098 0.000 0.954 52 S HN 0.625 8.935 8.310 -0.000 0.000 0.572 53 D N 0.199 120.607 120.400 0.014 0.000 2.378 53 D HA 0.179 4.803 4.640 -0.026 0.000 0.238 53 D C -0.143 176.175 176.300 0.029 0.000 1.180 53 D CA -0.125 53.898 54.000 0.038 0.000 0.895 53 D CB 0.283 41.095 40.800 0.020 0.000 1.192 53 D HN 0.500 8.870 8.370 -0.000 0.000 0.438 54 L N 0.997 122.250 121.223 0.051 0.000 2.290 54 L HA 0.184 4.508 4.340 -0.026 0.000 0.284 54 L C -0.334 176.549 176.870 0.021 0.000 1.078 54 L CA 0.093 54.953 54.840 0.033 0.000 0.815 54 L CB 0.799 42.900 42.059 0.071 0.000 1.162 54 L HN 0.098 8.328 8.230 -0.000 0.000 0.435 55 S N 5.538 121.096 115.700 -0.236 0.000 2.541 55 S HA 0.746 5.200 4.470 -0.026 0.000 0.283 55 S C -0.706 173.838 174.600 -0.093 0.000 1.196 55 S CA -0.374 57.609 58.200 -0.362 0.000 1.062 55 S CB 0.841 63.422 63.200 -1.032 0.000 1.009 55 S HN 0.527 8.837 8.310 -0.000 0.000 0.502 56 F N -0.534 119.283 119.950 -0.222 0.000 2.645 56 F HA 0.838 5.351 4.527 -0.022 0.000 0.310 56 F C -0.299 175.355 175.800 -0.243 0.000 1.102 56 F CA -1.066 56.815 58.000 -0.198 0.000 0.952 56 F CB 0.895 39.683 39.000 -0.354 0.000 1.326 56 F HN 0.532 8.832 8.300 -0.000 0.000 0.456 57 S N 0.374 115.993 115.700 -0.134 0.000 2.759 57 S HA 0.470 4.924 4.470 -0.026 0.000 0.310 57 S C 0.421 174.929 174.600 -0.153 0.000 1.123 57 S CA -0.883 57.199 58.200 -0.197 0.000 0.959 57 S CB 1.941 65.106 63.200 -0.059 0.000 1.172 57 S HN 0.823 9.133 8.310 -0.000 0.000 0.539 58 K N 0.806 121.138 120.400 -0.114 0.000 2.127 58 K HA -0.177 4.127 4.320 -0.026 0.000 0.208 58 K C 1.095 177.717 176.600 0.036 0.000 1.047 58 K CA 2.042 58.298 56.287 -0.052 0.000 0.927 58 K CB -0.476 32.021 32.500 -0.005 0.000 0.716 58 K HN 0.808 9.058 8.250 -0.000 0.000 0.450 59 D N -1.301 119.161 120.400 0.103 0.000 2.328 59 D HA -0.129 4.495 4.640 -0.026 0.000 0.226 59 D C -0.218 176.298 176.300 0.361 0.000 1.066 59 D CA -0.056 54.078 54.000 0.224 0.000 0.861 59 D CB -0.458 40.463 40.800 0.202 0.000 0.912 59 D HN 0.335 8.705 8.370 -0.000 0.000 0.521 60 W N 1.386 122.825 121.300 0.233 0.000 4.141 60 W HA -0.257 4.394 4.660 -0.016 0.000 0.336 60 W C 0.130 176.760 176.519 0.184 0.000 1.258 60 W CA 0.520 57.995 57.345 0.217 0.000 0.747 60 W CB -2.430 27.132 29.460 0.171 0.000 2.338 60 W HN 0.108 8.288 8.180 -0.000 0.000 1.410 61 S N 0.957 116.848 115.700 0.319 0.000 2.576 61 S HA 0.659 5.113 4.470 -0.026 0.000 0.276 61 S C -0.458 174.255 174.600 0.189 0.000 1.339 61 S CA -0.044 58.203 58.200 0.078 0.000 1.039 61 S CB 1.169 64.316 63.200 -0.089 0.000 0.902 61 S HN 0.575 8.885 8.310 -0.000 0.000 0.516 62 F N -0.653 119.275 119.950 -0.037 0.000 2.626 62 F HA 0.836 5.348 4.527 -0.025 0.000 0.311 62 F C -1.116 174.712 175.800 0.046 0.000 1.088 62 F CA -1.712 56.314 58.000 0.044 0.000 0.949 62 F CB 0.935 39.998 39.000 0.105 0.000 1.322 62 F HN 0.741 9.041 8.300 -0.000 0.000 0.461 63 Y N 1.515 121.869 120.300 0.091 0.000 2.615 63 Y HA 0.906 5.440 4.550 -0.026 0.000 0.341 63 Y C -2.163 173.747 175.900 0.017 0.000 1.089 63 Y CA -1.871 56.156 58.100 -0.120 0.000 1.049 63 Y CB 1.987 40.316 38.460 -0.219 0.000 1.296 63 Y HN 1.070 9.350 8.280 -0.000 0.000 0.470 64 L N 2.502 123.699 121.223 -0.042 0.000 2.643 64 L HA 0.632 4.956 4.340 -0.026 0.000 0.256 64 L C -2.563 174.323 176.870 0.027 0.000 0.931 64 L CA -0.520 54.340 54.840 0.033 0.000 0.895 64 L CB 2.212 44.371 42.059 0.167 0.000 1.430 64 L HN 0.920 9.150 8.230 -0.000 0.000 0.419 65 L N 4.235 125.529 121.223 0.119 0.000 2.333 65 L HA 0.653 4.977 4.340 -0.026 0.000 0.280 65 L C -1.697 175.284 176.870 0.185 0.000 1.004 65 L CA 0.009 54.980 54.840 0.218 0.000 0.820 65 L CB 1.467 43.698 42.059 0.286 0.000 1.247 65 L HN 0.595 8.825 8.230 -0.000 0.000 0.416 66 Y N 5.157 125.564 120.300 0.179 0.000 2.360 66 Y HA 0.640 5.173 4.550 -0.027 0.000 0.337 66 Y C -0.724 175.273 175.900 0.162 0.000 1.039 66 Y CA -0.075 58.097 58.100 0.120 0.000 1.109 66 Y CB 1.620 40.101 38.460 0.035 0.000 1.201 66 Y HN 0.600 8.880 8.280 -0.000 0.000 0.458 67 Y N -0.660 119.736 120.300 0.160 0.000 2.581 67 Y HA 0.773 5.308 4.550 -0.026 0.000 0.337 67 Y C -1.089 174.906 175.900 0.159 0.000 1.108 67 Y CA -1.210 56.961 58.100 0.118 0.000 1.033 67 Y CB 1.840 40.364 38.460 0.107 0.000 1.318 67 Y HN 0.505 8.785 8.280 -0.000 0.000 0.459 68 T N 1.095 115.814 114.554 0.275 0.000 2.932 68 T HA 0.264 4.598 4.350 -0.026 0.000 0.318 68 T C -1.813 172.881 174.700 -0.010 0.000 1.265 68 T CA -0.675 61.504 62.100 0.132 0.000 1.036 68 T CB 1.653 70.525 68.868 0.007 0.000 1.209 68 T HN 0.888 9.128 8.240 -0.000 0.000 0.484 69 E N 3.116 123.133 120.200 -0.306 0.000 2.257 69 E HA 0.509 4.844 4.350 -0.026 0.000 0.278 69 E C -0.907 175.565 176.600 -0.214 0.000 1.049 69 E CA -0.497 55.459 56.400 -0.740 0.000 0.876 69 E CB 0.274 29.465 29.700 -0.848 0.000 1.035 69 E HN 0.431 8.791 8.360 -0.000 0.000 0.419 70 F N 1.611 121.309 119.950 -0.420 0.000 2.613 70 F HA 0.542 5.054 4.527 -0.026 0.000 0.314 70 F C -1.155 174.508 175.800 -0.229 0.000 1.075 70 F CA -1.203 56.620 58.000 -0.295 0.000 0.945 70 F CB 1.814 40.547 39.000 -0.445 0.000 1.310 70 F HN 0.143 8.443 8.300 -0.000 0.000 0.467 71 T N 4.345 118.641 114.554 -0.430 0.000 2.892 71 T HA 0.550 4.884 4.350 -0.026 0.000 0.311 71 T C -2.944 171.596 174.700 -0.266 0.000 1.033 71 T CA -1.733 60.086 62.100 -0.467 0.000 0.991 71 T CB 0.696 69.441 68.868 -0.205 0.000 0.981 71 T HN 0.640 8.880 8.240 -0.000 0.000 0.457 72 P HA 0.324 4.744 4.420 -0.000 0.000 0.275 72 P C -0.052 177.353 177.300 0.175 0.000 1.228 72 P CA -0.116 63.074 63.100 0.149 0.000 0.786 72 P CB 1.067 32.946 31.700 0.297 0.000 0.927 73 T N -1.863 112.849 114.554 0.263 0.000 2.804 73 T HA 0.308 4.643 4.350 -0.026 0.000 0.272 73 T C 1.151 175.952 174.700 0.169 0.000 0.986 73 T CA -0.593 61.608 62.100 0.168 0.000 0.999 73 T CB 0.920 69.868 68.868 0.133 0.000 1.307 73 T HN 0.298 8.538 8.240 -0.000 0.000 0.586 74 E N 0.334 120.599 120.200 0.109 0.000 2.077 74 E HA -0.090 4.244 4.350 -0.026 0.000 0.193 74 E C 1.612 178.262 176.600 0.084 0.000 0.989 74 E CA 1.133 57.583 56.400 0.083 0.000 0.800 74 E CB -0.026 29.707 29.700 0.054 0.000 0.746 74 E HN 0.533 8.893 8.360 -0.000 0.000 0.452 75 K N 0.027 120.479 120.400 0.086 0.000 2.402 75 K HA 0.086 4.390 4.320 -0.026 0.000 0.203 75 K C -0.455 176.185 176.600 0.066 0.000 1.077 75 K CA -0.196 56.128 56.287 0.062 0.000 1.051 75 K CB 0.789 33.312 32.500 0.038 0.000 0.907 75 K HN -0.048 8.202 8.250 -0.000 0.000 0.554 76 D N 3.025 123.490 120.400 0.110 0.000 2.401 76 D HA 0.021 4.646 4.640 -0.026 0.000 0.254 76 D C -0.159 176.181 176.300 0.066 0.000 1.192 76 D CA 0.661 54.694 54.000 0.054 0.000 0.885 76 D CB 0.766 41.641 40.800 0.126 0.000 1.147 76 D HN -0.047 8.323 8.370 -0.000 0.000 0.478 77 E N 2.254 122.402 120.200 -0.086 0.000 2.156 77 E HA 0.261 4.595 4.350 -0.026 0.000 0.279 77 E C -0.584 175.922 176.600 -0.157 0.000 0.965 77 E CA -0.498 55.900 56.400 -0.004 0.000 0.789 77 E CB 0.979 30.679 29.700 0.000 0.000 1.098 77 E HN 0.352 8.712 8.360 -0.000 0.000 0.397 78 Y N 0.347 120.797 120.300 0.250 0.000 2.468 78 Y HA 0.663 5.197 4.550 -0.027 0.000 0.342 78 Y C 0.295 176.285 175.900 0.149 0.000 1.021 78 Y CA -0.768 57.425 58.100 0.154 0.000 1.079 78 Y CB 2.183 40.672 38.460 0.049 0.000 1.226 78 Y HN 0.570 8.851 8.280 -0.000 0.000 0.460 79 A N 0.687 123.632 122.820 0.208 0.000 2.609 79 A HA 0.672 4.976 4.320 -0.026 0.000 0.291 79 A C -1.885 175.740 177.584 0.068 0.000 1.096 79 A CA -0.730 51.388 52.037 0.135 0.000 0.684 79 A CB 1.149 20.202 19.000 0.088 0.000 1.282 79 A HN 0.813 8.963 8.150 -0.000 0.000 0.412 80 c N 0.853 119.482 118.600 0.049 0.000 2.345 80 c HA 0.820 5.374 4.570 -0.026 0.000 0.323 80 c C 0.042 174.128 174.090 -0.006 0.000 1.276 80 c CA -0.445 55.886 56.329 0.003 0.000 1.543 80 c CB 0.216 42.728 42.510 0.005 0.000 2.211 80 c HN 0.871 9.101 8.230 -0.000 0.000 0.493 81 R N 4.643 125.120 120.500 -0.038 0.000 2.445 81 R HA 0.787 5.111 4.340 -0.026 0.000 0.308 81 R C -1.748 174.514 176.300 -0.063 0.000 0.961 81 R CA -0.357 55.722 56.100 -0.035 0.000 0.862 81 R CB 1.478 31.760 30.300 -0.031 0.000 1.144 81 R HN 0.626 8.896 8.270 -0.000 0.000 0.447 82 V N 4.638 124.534 119.914 -0.030 0.000 2.531 82 V HA 0.355 4.459 4.120 -0.026 0.000 0.301 82 V C -0.611 175.494 176.094 0.018 0.000 1.034 82 V CA -0.963 61.324 62.300 -0.022 0.000 0.865 82 V CB 1.924 33.749 31.823 0.003 0.000 0.995 82 V HN 0.777 8.967 8.190 -0.000 0.000 0.424 83 N N 3.223 121.935 118.700 0.020 0.000 2.400 83 N HA 0.495 5.219 4.740 -0.026 0.000 0.288 83 N C -1.193 174.389 175.510 0.120 0.000 1.024 83 N CA -0.323 52.756 53.050 0.047 0.000 0.894 83 N CB 1.532 40.020 38.487 0.002 0.000 1.173 83 N HN 0.806 9.186 8.380 -0.000 0.000 0.487 84 H N 0.731 119.808 119.070 0.011 0.000 3.046 84 H HA 0.100 4.643 4.556 -0.022 0.000 0.361 84 H C 0.914 176.258 175.328 0.027 0.000 1.235 84 H CA -0.472 55.594 56.048 0.030 0.000 1.146 84 H CB 1.879 31.688 29.762 0.078 0.000 1.859 84 H HN 0.231 8.511 8.280 -0.000 0.000 0.548 85 V N 1.053 120.793 119.914 -0.290 0.000 2.594 85 V HA -0.170 3.934 4.120 -0.026 0.000 0.253 85 V C 2.039 178.148 176.094 0.025 0.000 1.069 85 V CA 2.154 64.373 62.300 -0.135 0.000 1.082 85 V CB -1.450 30.252 31.823 -0.202 0.000 0.680 85 V HN 0.822 9.012 8.190 -0.000 0.000 0.469 86 T N -1.370 113.308 114.554 0.206 0.000 2.995 86 T HA 0.146 4.480 4.350 -0.026 0.000 0.269 86 T C 0.640 175.432 174.700 0.154 0.000 1.091 86 T CA 0.519 62.756 62.100 0.227 0.000 1.128 86 T CB -0.584 68.490 68.868 0.344 0.000 0.891 86 T HN 0.458 8.698 8.240 -0.000 0.000 0.492 87 L N 2.340 123.655 121.223 0.154 0.000 2.295 87 L HA 0.413 4.738 4.340 -0.026 0.000 0.285 87 L C 1.555 178.461 176.870 0.060 0.000 1.035 87 L CA -0.608 54.291 54.840 0.099 0.000 0.806 87 L CB 1.827 43.949 42.059 0.106 0.000 1.214 87 L HN 0.184 8.414 8.230 -0.000 0.000 0.426 88 S N 1.244 116.970 115.700 0.043 0.000 2.406 88 S HA 0.074 4.528 4.470 -0.026 0.000 0.224 88 S C 0.660 175.273 174.600 0.022 0.000 1.030 88 S CA 0.059 58.275 58.200 0.026 0.000 0.958 88 S CB 0.157 63.370 63.200 0.021 0.000 0.811 88 S HN 0.601 8.911 8.310 -0.000 0.000 0.489 89 Q N 2.416 122.233 119.800 0.027 0.000 2.282 89 Q HA 0.474 4.799 4.340 -0.026 0.000 0.260 89 Q C -2.863 173.154 176.000 0.028 0.000 0.964 89 Q CA -2.534 53.283 55.803 0.023 0.000 0.880 89 Q CB 1.459 30.209 28.738 0.020 0.000 1.286 89 Q HN 0.265 8.535 8.270 -0.000 0.000 0.445 90 P HA 0.047 4.467 4.420 -0.000 0.000 0.267 90 P C -0.560 176.753 177.300 0.023 0.000 1.205 90 P CA 0.040 63.154 63.100 0.022 0.000 0.765 90 P CB 0.703 32.408 31.700 0.008 0.000 0.828 91 K N 3.881 124.298 120.400 0.029 0.000 2.276 91 K HA 0.362 4.667 4.320 -0.026 0.000 0.285 91 K C -0.415 176.198 176.600 0.022 0.000 1.062 91 K CA -0.485 55.819 56.287 0.028 0.000 0.918 91 K CB 0.072 32.593 32.500 0.035 0.000 1.055 91 K HN 0.434 8.684 8.250 -0.000 0.000 0.477 92 I N 4.949 125.534 120.570 0.025 0.000 2.355 92 I HA 0.216 4.370 4.170 -0.026 0.000 0.288 92 I C -0.783 175.357 176.117 0.040 0.000 0.999 92 I CA -1.099 60.217 61.300 0.027 0.000 1.163 92 I CB 1.812 39.825 38.000 0.022 0.000 1.316 92 I HN 0.219 8.429 8.210 -0.000 0.000 0.454 93 V N 6.572 126.516 119.914 0.051 0.000 2.417 93 V HA 0.344 4.449 4.120 -0.026 0.000 0.291 93 V C 0.162 176.314 176.094 0.097 0.000 1.024 93 V CA -0.800 61.543 62.300 0.070 0.000 0.861 93 V CB 1.735 33.605 31.823 0.079 0.000 0.985 93 V HN 0.620 8.810 8.190 -0.000 0.000 0.436 94 K N 2.952 123.414 120.400 0.103 0.000 2.118 94 K HA 0.279 4.583 4.320 -0.026 0.000 0.267 94 K C -0.921 175.803 176.600 0.206 0.000 0.991 94 K CA -0.637 55.734 56.287 0.140 0.000 0.916 94 K CB 1.254 33.809 32.500 0.093 0.000 1.041 94 K HN 0.698 8.948 8.250 -0.000 0.000 0.455 95 W N 4.617 125.959 121.300 0.070 0.000 2.316 95 W HA 0.149 4.793 4.660 -0.026 0.000 0.321 95 W C -0.929 175.650 176.519 0.100 0.000 1.203 95 W CA -0.258 57.137 57.345 0.082 0.000 1.214 95 W CB 0.694 30.194 29.460 0.067 0.000 1.169 95 W HN 0.517 8.697 8.180 -0.000 0.000 0.561 96 D N 6.069 126.073 120.400 -0.659 0.000 2.575 96 D HA 0.483 5.107 4.640 -0.026 0.000 0.250 96 D C -0.435 175.359 176.300 -0.844 0.000 1.279 96 D CA -0.621 52.977 54.000 -0.670 0.000 0.925 96 D CB 1.437 42.084 40.800 -0.255 0.000 1.261 96 D HN 0.302 8.672 8.370 -0.000 0.000 0.567 97 R N 0.000 119.921 120.500 -0.966 0.000 2.786 97 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 97 R CA 0.000 55.803 56.100 -0.495 0.000 0.921 97 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 97 R HN 0.000 8.270 8.270 -0.000 0.000 0.535