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 1rjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSMTDLLNAE DIKKAVGAFS ATDSFDHKKF FQMVGLKKKS ADDVKKVFHM DATA SEQUENCE LDKDKSGFIE EDELGFILKG FSPDARDLSA KETKMLMAAG DKDGDGKIGV DATA SEQUENCE DEFSTLVAES 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 1 M HA 0.000 4.534 4.480 0.089 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.351 55.300 0.084 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 S N -1.519 114.212 115.700 0.052 0.000 3.612 2 S HA -0.125 4.369 4.470 0.041 0.000 0.790 2 S C -0.841 173.789 174.600 0.051 0.000 0.425 2 S CA -0.114 58.113 58.200 0.044 0.000 1.287 2 S CB -0.530 62.691 63.200 0.035 0.000 0.687 2 S HN 0.412 8.754 8.310 0.054 0.000 1.009 3 M N 5.380 125.020 119.600 0.067 0.000 3.596 3 M HA -0.088 4.446 4.480 0.090 0.000 0.212 3 M C -1.203 175.134 176.300 0.061 0.000 1.519 3 M CA 0.163 55.518 55.300 0.092 0.000 1.670 3 M CB -2.210 30.485 32.600 0.157 0.000 1.113 3 M HN 0.722 9.051 8.290 0.065 0.000 0.565 4 T N -0.428 114.147 114.554 0.034 0.000 3.918 4 T HA -0.009 4.415 4.350 0.003 -0.072 0.319 4 T C -0.477 174.226 174.700 0.005 0.000 0.905 4 T CA 2.101 64.210 62.100 0.014 0.000 1.206 4 T CB 1.405 70.284 68.868 0.018 0.000 1.044 4 T HN 0.208 8.396 8.240 0.036 0.074 0.499 5 D N 3.593 124.000 120.400 0.012 0.000 2.106 5 D HA -0.155 4.487 4.640 0.003 0.000 0.203 5 D C 1.697 178.002 176.300 0.007 0.000 0.977 5 D CA 2.624 56.630 54.000 0.009 0.000 0.844 5 D CB 0.274 41.082 40.800 0.014 0.000 1.002 5 D HN -0.627 7.756 8.370 0.020 0.000 0.461 6 L N -2.606 118.626 121.223 0.015 0.000 2.017 6 L HA -0.195 4.153 4.340 0.012 0.000 0.208 6 L C 1.117 177.989 176.870 0.003 0.000 1.073 6 L CA 2.239 57.088 54.840 0.015 0.000 0.745 6 L CB -0.292 41.785 42.059 0.031 0.000 0.894 6 L HN -0.628 7.615 8.230 0.023 0.000 0.432 7 L N -4.706 116.516 121.223 -0.002 0.000 2.452 7 L HA 0.012 4.330 4.340 -0.036 0.000 0.194 7 L C -0.640 176.204 176.870 -0.043 0.000 1.251 7 L CA 0.188 55.010 54.840 -0.029 0.000 2.559 7 L CB -0.102 41.937 42.059 -0.033 0.000 2.362 7 L HN -0.316 7.920 8.230 0.011 0.000 1.086 8 N N -4.375 114.292 118.700 -0.055 0.000 3.343 8 N HA 0.099 4.812 4.740 -0.044 0.000 0.225 8 N C -0.163 175.307 175.510 -0.067 0.000 1.096 8 N CA -0.083 52.931 53.050 -0.061 0.000 1.040 8 N CB 1.393 39.831 38.487 -0.082 0.000 1.611 8 N HN -0.151 8.196 8.380 -0.055 0.000 0.689 9 A N 4.457 127.251 122.820 -0.045 0.000 1.908 9 A HA -0.341 3.960 4.320 -0.031 0.000 0.218 9 A C 1.022 178.568 177.584 -0.063 0.000 1.181 9 A CA 3.297 55.310 52.037 -0.040 0.000 0.627 9 A CB -0.005 18.982 19.000 -0.021 0.000 0.818 9 A HN 0.496 8.626 8.150 -0.033 0.000 0.445 10 E N -1.197 118.961 120.200 -0.069 0.000 2.051 10 E HA -0.445 3.863 4.350 -0.070 0.000 0.192 10 E C 1.793 178.319 176.600 -0.124 0.000 0.991 10 E CA 3.399 59.750 56.400 -0.082 0.000 0.799 10 E CB -0.929 28.728 29.700 -0.071 0.000 0.748 10 E HN 0.435 8.760 8.360 -0.059 0.000 0.449 11 D N -0.368 119.943 120.400 -0.149 0.000 2.097 11 D HA -0.235 4.272 4.640 -0.220 0.000 0.197 11 D C 2.436 178.551 176.300 -0.309 0.000 0.984 11 D CA 2.583 56.450 54.000 -0.222 0.000 0.826 11 D CB -0.797 39.873 40.800 -0.216 0.000 0.973 11 D HN -0.192 8.103 8.370 -0.124 0.000 0.460 12 I N 0.211 120.627 120.570 -0.257 0.000 2.208 12 I HA -0.530 3.381 4.170 -0.433 0.000 0.245 12 I C 1.358 177.351 176.117 -0.206 0.000 1.097 12 I CA 3.933 65.078 61.300 -0.257 0.000 1.363 12 I CB 0.011 37.951 38.000 -0.100 0.000 1.051 12 I HN 0.195 8.294 8.210 -0.185 0.000 0.413 13 K N 0.356 120.674 120.400 -0.136 0.000 2.063 13 K HA -0.410 3.876 4.320 -0.056 0.000 0.208 13 K C 2.236 178.757 176.600 -0.132 0.000 1.048 13 K CA 3.027 59.256 56.287 -0.096 0.000 0.928 13 K CB -0.665 31.795 32.500 -0.067 0.000 0.713 13 K HN 0.283 8.353 8.250 -0.119 0.109 0.442 14 K N -1.255 119.031 120.400 -0.190 0.000 2.057 14 K HA -0.300 3.927 4.320 -0.156 0.000 0.206 14 K C 2.063 178.466 176.600 -0.329 0.000 1.050 14 K CA 2.985 59.140 56.287 -0.219 0.000 0.935 14 K CB -0.049 32.319 32.500 -0.219 0.000 0.715 14 K HN -0.521 7.610 8.250 -0.199 0.000 0.439 15 A N 0.441 122.933 122.820 -0.547 0.000 1.865 15 A HA -0.283 3.371 4.320 -1.110 0.000 0.217 15 A C 2.103 179.393 177.584 -0.490 0.000 1.191 15 A CA 3.169 54.593 52.037 -1.022 0.000 0.623 15 A CB -0.580 17.353 19.000 -1.778 0.000 0.826 15 A HN 0.185 7.854 8.150 -0.519 0.170 0.444 16 V N -2.763 117.056 119.914 -0.157 0.000 2.469 16 V HA -0.433 3.889 4.120 0.337 0.000 0.251 16 V C 2.474 178.632 176.094 0.107 0.000 1.064 16 V CA 3.986 66.366 62.300 0.132 0.000 1.066 16 V CB -0.489 31.422 31.823 0.147 0.000 0.667 16 V HN 0.339 8.393 8.190 -0.227 0.000 0.461 17 G N -1.066 107.734 108.800 -0.001 0.000 2.421 17 G HA2 -0.281 3.709 3.960 0.049 0.000 0.216 17 G HA3 -0.281 3.689 3.960 -0.032 -0.029 0.216 17 G C 0.833 175.746 174.900 0.021 0.000 1.171 17 G CA 1.708 46.813 45.100 0.008 0.000 0.775 17 G HN -0.676 7.463 8.290 -0.076 0.105 0.543 18 A N 1.540 124.318 122.820 -0.070 0.000 2.125 18 A HA -0.139 4.166 4.320 -0.025 0.000 0.219 18 A C 0.701 178.352 177.584 0.112 0.000 1.156 18 A CA 2.228 54.224 52.037 -0.069 0.000 0.671 18 A CB -0.284 18.560 19.000 -0.260 0.000 0.794 18 A HN 0.039 8.012 8.150 -0.171 0.075 0.459 19 F N -8.088 111.927 119.950 0.108 0.000 2.661 19 F HA 0.260 4.827 4.527 0.068 0.000 0.306 19 F C 0.233 176.127 175.800 0.158 0.000 1.094 19 F CA -3.714 54.345 58.000 0.099 0.000 1.254 19 F CB 0.023 39.042 39.000 0.032 0.000 1.040 19 F HN -0.646 7.643 8.300 0.220 0.143 0.562 20 S N 2.356 118.224 115.700 0.280 0.000 3.870 20 S HA -0.062 4.537 4.470 0.215 0.000 0.198 20 S C -0.692 174.007 174.600 0.165 0.000 1.336 20 S CA 0.492 58.811 58.200 0.199 0.000 1.049 20 S CB -1.943 61.339 63.200 0.136 0.000 1.412 20 S HN -0.070 8.241 8.310 0.225 0.134 0.448 21 A N 3.122 126.055 122.820 0.188 0.000 2.583 21 A HA 0.472 4.862 4.320 0.118 0.000 0.289 21 A C -0.599 177.069 177.584 0.140 0.000 1.151 21 A CA -0.507 51.620 52.037 0.149 0.000 0.695 21 A CB 0.918 20.011 19.000 0.155 0.000 1.290 21 A HN -0.187 8.034 8.150 0.237 0.071 0.419 22 T N -3.257 111.359 114.554 0.105 0.000 2.643 22 T HA -0.194 4.203 4.350 0.077 0.000 0.256 22 T C 0.449 175.197 174.700 0.080 0.000 1.061 22 T CA 2.534 64.682 62.100 0.081 0.000 1.163 22 T CB 0.162 69.065 68.868 0.059 0.000 0.865 22 T HN 0.107 8.404 8.240 0.094 0.000 0.407 23 D N -1.556 118.895 120.400 0.085 0.000 2.474 23 D HA 0.113 4.782 4.640 0.049 0.000 0.213 23 D C 0.497 176.875 176.300 0.131 0.000 1.120 23 D CA 0.814 54.861 54.000 0.077 0.000 0.836 23 D CB 0.242 41.072 40.800 0.051 0.000 1.019 23 D HN 0.032 8.449 8.370 0.078 0.000 0.507 24 S N 1.044 116.842 115.700 0.164 0.000 2.994 24 S HA 0.010 4.575 4.470 0.157 0.000 0.247 24 S C -0.832 173.936 174.600 0.280 0.000 1.323 24 S CA -0.639 57.670 58.200 0.183 0.000 1.246 24 S CB -1.378 61.907 63.200 0.142 0.000 0.994 24 S HN 0.065 8.466 8.310 0.152 0.000 0.484 25 F N 5.266 125.279 119.950 0.104 0.000 2.678 25 F HA -0.039 4.596 4.527 0.180 0.000 0.358 25 F C -1.938 174.040 175.800 0.298 0.000 1.256 25 F CA -0.716 57.344 58.000 0.100 0.000 1.278 25 F CB -0.287 38.612 39.000 -0.168 0.000 1.681 25 F HN -0.125 8.283 8.300 0.339 0.095 0.661 26 D N 7.996 128.590 120.400 0.325 0.000 2.541 26 D HA -0.118 4.455 4.640 -0.112 0.000 0.231 26 D C 0.899 177.301 176.300 0.171 0.000 1.163 26 D CA -0.863 53.196 54.000 0.099 0.000 1.077 26 D CB -0.720 40.111 40.800 0.051 0.000 1.110 26 D HN -0.147 8.366 8.370 0.331 0.055 0.499 27 H N 2.465 121.784 119.070 0.415 0.000 2.387 27 H HA -0.383 4.518 4.556 0.576 0.000 0.299 27 H C 1.949 177.414 175.328 0.228 0.000 1.099 27 H CA 3.029 59.328 56.048 0.418 0.000 1.315 27 H CB -0.724 29.315 29.762 0.461 0.000 1.380 27 H HN 0.250 8.456 8.280 -0.038 0.052 0.513 28 K N 0.380 120.771 120.400 -0.015 0.000 2.009 28 K HA -0.360 3.976 4.320 0.026 0.000 0.210 28 K C 2.333 178.954 176.600 0.035 0.000 1.049 28 K CA 3.416 59.704 56.287 0.001 0.000 0.929 28 K CB -0.346 32.111 32.500 -0.073 0.000 0.714 28 K HN -0.144 7.902 8.250 -0.398 -0.035 0.440 29 K N -1.078 119.318 120.400 -0.007 0.000 2.103 29 K HA -0.258 4.036 4.320 -0.042 0.000 0.204 29 K C 1.653 178.196 176.600 -0.095 0.000 1.052 29 K CA 2.896 59.158 56.287 -0.042 0.000 0.945 29 K CB 0.003 32.472 32.500 -0.052 0.000 0.722 29 K HN -0.288 8.315 8.250 -0.039 -0.377 0.443 30 F N 2.310 122.067 119.950 -0.321 0.000 2.043 30 F HA -0.472 3.665 4.527 -0.651 0.000 0.297 30 F C 1.017 176.609 175.800 -0.348 0.000 1.121 30 F CA 4.238 61.883 58.000 -0.593 0.000 1.199 30 F CB 0.050 38.272 39.000 -1.298 0.000 0.968 30 F HN 0.423 8.720 8.300 -0.004 0.000 0.478 31 F N -3.687 116.244 119.950 -0.031 0.000 2.408 31 F HA -0.403 4.084 4.527 -0.066 0.000 0.300 31 F C 1.962 177.673 175.800 -0.149 0.000 1.090 31 F CA 4.182 62.141 58.000 -0.067 0.000 1.427 31 F CB -0.561 38.429 39.000 -0.016 0.000 1.070 31 F HN 0.127 8.778 8.300 0.585 0.000 0.549 32 Q N -1.135 118.664 119.800 -0.001 0.000 2.061 32 Q HA -0.197 4.118 4.340 -0.041 0.000 0.195 32 Q C 2.815 178.710 176.000 -0.175 0.000 0.967 32 Q CA 2.984 58.745 55.803 -0.070 0.000 0.829 32 Q CB 0.046 28.757 28.738 -0.046 0.000 0.900 32 Q HN -0.820 7.308 8.270 0.017 0.152 0.450 33 M N 0.268 119.714 119.600 -0.258 0.000 2.159 33 M HA -0.324 4.017 4.480 -0.231 0.000 0.263 33 M C 2.478 178.531 176.300 -0.412 0.000 1.063 33 M CA 3.124 58.233 55.300 -0.318 0.000 1.110 33 M CB 0.011 32.392 32.600 -0.365 0.000 1.374 33 M HN 0.440 8.473 8.290 -0.246 0.109 0.411 34 V N -3.912 115.645 119.914 -0.595 0.000 3.380 34 V HA -0.259 3.579 4.120 -0.563 -0.056 0.268 34 V C 0.159 176.031 176.094 -0.369 0.000 1.168 34 V CA 1.110 63.040 62.300 -0.616 0.000 1.156 34 V CB 0.373 31.584 31.823 -1.019 0.000 0.785 34 V HN 0.230 8.009 8.190 -0.686 0.000 0.487 35 G N -0.758 107.881 108.800 -0.269 0.000 2.168 35 G HA2 -0.382 3.561 3.960 -0.126 0.000 0.263 35 G HA3 -0.382 3.488 3.960 -0.149 0.000 0.263 35 G C 1.173 175.992 174.900 -0.135 0.000 0.977 35 G CA 1.430 46.431 45.100 -0.165 0.000 0.659 35 G HN -0.370 7.556 8.290 -0.270 0.202 0.533 36 L N 0.284 121.392 121.223 -0.192 0.000 1.963 36 L HA -0.525 3.719 4.340 -0.160 0.000 0.220 36 L C 1.829 178.697 176.870 -0.003 0.000 1.076 36 L CA 3.068 57.807 54.840 -0.169 0.000 0.772 36 L CB -0.399 41.373 42.059 -0.480 0.000 0.892 36 L HN -0.566 7.427 8.230 -0.288 0.064 0.435 37 K N -6.144 114.311 120.400 0.092 0.000 2.442 37 K HA -0.300 4.095 4.320 0.127 0.000 0.200 37 K C 1.118 177.741 176.600 0.039 0.000 1.045 37 K CA 2.193 58.541 56.287 0.101 0.000 0.937 37 K CB -0.259 32.309 32.500 0.115 0.000 0.757 37 K HN -0.534 7.795 8.250 0.132 0.000 0.474 38 K N -3.893 116.509 120.400 0.004 0.000 2.356 38 K HA -0.064 4.255 4.320 -0.001 0.000 0.195 38 K C 0.549 177.143 176.600 -0.010 0.000 1.037 38 K CA 0.458 56.739 56.287 -0.010 0.000 1.014 38 K CB 0.721 33.203 32.500 -0.030 0.000 0.815 38 K HN -0.186 7.849 8.250 -0.014 0.207 0.507 39 K N 0.779 121.173 120.400 -0.009 0.000 2.127 39 K HA 0.131 4.446 4.320 -0.008 0.000 0.240 39 K C -0.509 176.100 176.600 0.015 0.000 1.024 39 K CA -0.800 55.485 56.287 -0.004 0.000 0.918 39 K CB 1.078 33.570 32.500 -0.015 0.000 1.108 39 K HN -0.256 7.810 8.250 -0.009 0.178 0.485 40 S N -1.051 114.659 115.700 0.016 0.000 2.593 40 S HA -0.114 4.368 4.470 0.020 0.000 0.269 40 S C 1.636 176.257 174.600 0.036 0.000 1.334 40 S CA -0.623 57.590 58.200 0.022 0.000 1.015 40 S CB 0.816 64.026 63.200 0.016 0.000 0.912 40 S HN 0.230 8.546 8.310 0.011 0.000 0.541 41 A N 5.233 128.074 122.820 0.036 0.000 1.908 41 A HA -0.230 4.126 4.320 0.060 0.000 0.218 41 A C 1.706 179.313 177.584 0.038 0.000 1.181 41 A CA 2.896 54.958 52.037 0.043 0.000 0.627 41 A CB -0.271 18.748 19.000 0.031 0.000 0.818 41 A HN 0.638 8.805 8.150 0.027 0.000 0.445 42 D N -3.617 116.798 120.400 0.025 0.000 2.269 42 D HA -0.211 4.436 4.640 0.011 0.000 0.208 42 D C 1.441 177.756 176.300 0.026 0.000 0.963 42 D CA 2.564 56.574 54.000 0.017 0.000 0.864 42 D CB 0.180 40.984 40.800 0.008 0.000 0.936 42 D HN -0.485 7.898 8.370 0.021 0.000 0.505 43 D N -0.285 120.135 120.400 0.034 0.000 2.097 43 D HA -0.224 4.438 4.640 0.037 0.000 0.197 43 D C 2.031 178.374 176.300 0.070 0.000 0.984 43 D CA 3.265 57.290 54.000 0.042 0.000 0.826 43 D CB 0.132 40.951 40.800 0.031 0.000 0.973 43 D HN -0.933 7.288 8.370 0.032 0.168 0.460 44 V N 0.431 120.397 119.914 0.088 0.000 2.546 44 V HA -0.556 3.661 4.120 0.162 0.000 0.254 44 V C 1.261 177.460 176.094 0.175 0.000 1.076 44 V CA 4.163 66.551 62.300 0.146 0.000 1.087 44 V CB -0.078 31.840 31.823 0.158 0.000 0.674 44 V HN 0.049 8.282 8.190 0.072 0.000 0.470 45 K N -0.814 119.648 120.400 0.103 0.000 2.026 45 K HA -0.392 3.987 4.320 0.100 0.000 0.208 45 K C 2.307 178.964 176.600 0.095 0.000 1.048 45 K CA 3.879 60.209 56.287 0.072 0.000 0.929 45 K CB -0.414 32.075 32.500 -0.018 0.000 0.713 45 K HN -0.607 7.560 8.250 0.070 0.124 0.439 46 K N -1.286 119.159 120.400 0.075 0.000 2.211 46 K HA -0.232 4.141 4.320 0.090 0.000 0.203 46 K C 2.653 179.339 176.600 0.143 0.000 1.050 46 K CA 2.645 58.989 56.287 0.094 0.000 0.945 46 K CB -0.454 32.085 32.500 0.066 0.000 0.732 46 K HN -0.416 7.774 8.250 0.066 0.099 0.451 47 V N 1.834 121.847 119.914 0.165 0.000 2.214 47 V HA -0.411 3.808 4.120 0.164 0.000 0.244 47 V C 1.949 178.178 176.094 0.224 0.000 1.045 47 V CA 4.699 67.118 62.300 0.198 0.000 0.993 47 V CB 0.008 31.956 31.823 0.208 0.000 0.633 47 V HN 0.029 8.292 8.190 0.149 0.016 0.449 48 F N 0.123 120.201 119.950 0.213 0.000 2.085 48 F HA -0.584 4.120 4.527 0.295 0.000 0.299 48 F C 1.350 177.242 175.800 0.155 0.000 1.096 48 F CA 3.978 62.110 58.000 0.221 0.000 1.227 48 F CB -0.066 39.058 39.000 0.207 0.000 0.983 48 F HN -0.533 8.068 8.300 0.502 0.000 0.482 49 H N -1.449 117.583 119.070 -0.064 0.000 2.489 49 H HA -0.424 3.979 4.556 -0.254 0.000 0.295 49 H C 1.269 176.471 175.328 -0.210 0.000 1.082 49 H CA 2.340 58.302 56.048 -0.143 0.000 1.295 49 H CB 0.402 30.183 29.762 0.031 0.000 1.380 49 H HN -0.590 7.929 8.280 0.400 0.000 0.548 50 M N -2.355 117.195 119.600 -0.083 0.000 2.319 50 M HA -0.234 4.180 4.480 -0.110 0.000 0.265 50 M C 1.910 178.043 176.300 -0.277 0.000 1.068 50 M CA 1.541 56.757 55.300 -0.141 0.000 1.118 50 M CB -0.355 32.201 32.600 -0.073 0.000 1.395 50 M HN 0.026 8.149 8.290 -0.016 0.157 0.435 51 L N -1.975 119.008 121.223 -0.399 0.000 2.168 51 L HA 0.018 4.090 4.340 -0.448 0.000 0.203 51 L C 1.243 177.819 176.870 -0.489 0.000 1.078 51 L CA 0.034 54.590 54.840 -0.473 0.000 0.780 51 L CB -0.766 41.010 42.059 -0.472 0.000 0.939 51 L HN -0.464 7.421 8.230 -0.397 0.107 0.451 52 D N -1.277 118.743 120.400 -0.632 0.000 2.597 52 D HA -0.109 4.569 4.640 -0.409 -0.282 0.228 52 D C 0.950 177.040 176.300 -0.351 0.000 1.120 52 D CA -0.385 53.306 54.000 -0.515 0.000 1.083 52 D CB -1.286 39.108 40.800 -0.676 0.000 1.116 52 D HN -0.325 7.549 8.370 -0.828 0.000 0.487 53 K N 4.651 124.880 120.400 -0.285 0.000 2.074 53 K HA -0.415 3.787 4.320 -0.197 0.000 0.209 53 K C 2.059 178.566 176.600 -0.155 0.000 1.048 53 K CA 3.383 59.550 56.287 -0.200 0.000 0.926 53 K CB -0.185 32.222 32.500 -0.155 0.000 0.713 53 K HN -0.089 7.982 8.250 -0.316 -0.010 0.444 54 D N -0.911 119.412 120.400 -0.128 0.000 2.228 54 D HA -0.196 4.412 4.640 -0.053 0.000 0.203 54 D C 0.212 176.458 176.300 -0.089 0.000 0.988 54 D CA 2.129 56.083 54.000 -0.076 0.000 0.864 54 D CB -0.187 40.593 40.800 -0.034 0.000 0.928 54 D HN 0.163 8.918 8.370 -0.143 -0.472 0.469 55 K N -4.179 116.125 120.400 -0.159 0.000 3.016 55 K HA -0.344 3.965 4.320 -0.262 -0.146 0.262 55 K C -0.165 176.418 176.600 -0.028 0.000 1.043 55 K CA 0.745 56.926 56.287 -0.176 0.000 0.761 55 K CB -2.981 29.383 32.500 -0.227 0.000 1.230 55 K HN -0.135 7.811 8.250 -0.205 0.181 0.485 56 S N -2.918 112.795 115.700 0.022 0.000 2.527 56 S HA -0.066 4.465 4.470 0.102 0.000 0.222 56 S C 0.787 175.436 174.600 0.081 0.000 0.985 56 S CA 0.187 58.454 58.200 0.112 0.000 0.921 56 S CB 0.485 63.789 63.200 0.174 0.000 0.772 56 S HN -0.313 8.152 8.310 -0.004 -0.158 0.529 57 G N 0.978 109.783 108.800 0.008 0.000 2.157 57 G HA2 -0.237 3.847 3.960 0.206 0.000 0.248 57 G HA3 -0.237 3.372 3.960 -0.585 0.000 0.248 57 G C -1.672 172.920 174.900 -0.514 0.000 0.979 57 G CA 0.327 45.285 45.100 -0.236 0.000 0.650 57 G HN 0.269 9.089 8.290 0.088 -0.477 0.529 58 F N -2.408 117.739 119.950 0.330 0.000 2.588 58 F HA 0.427 5.262 4.527 0.287 -0.136 0.318 58 F C -1.090 174.798 175.800 0.148 0.000 1.155 58 F CA -1.750 56.394 58.000 0.239 0.000 0.967 58 F CB 2.864 41.907 39.000 0.072 0.000 1.236 58 F HN -1.059 7.450 8.300 0.250 -0.058 0.455 59 I N 3.545 124.273 120.570 0.264 0.000 2.353 59 I HA 0.411 4.744 4.170 -0.044 -0.189 0.293 59 I C -1.051 175.051 176.117 -0.025 0.000 0.992 59 I CA -0.752 60.550 61.300 0.004 0.000 1.268 59 I CB 1.712 39.618 38.000 -0.156 0.000 1.387 59 I HN 0.522 8.950 8.210 0.363 0.000 0.478 60 E N 5.622 125.783 120.200 -0.066 0.000 2.445 60 E HA 0.475 4.775 4.350 -0.083 0.000 0.273 60 E C 0.375 176.913 176.600 -0.103 0.000 0.961 60 E CA -2.626 53.730 56.400 -0.074 0.000 0.807 60 E CB 2.631 32.306 29.700 -0.042 0.000 1.362 60 E HN -0.089 8.220 8.360 -0.085 0.000 0.453 61 E N 0.101 120.248 120.200 -0.088 0.000 2.171 61 E HA -0.474 3.807 4.350 -0.114 0.000 0.197 61 E C 1.862 178.427 176.600 -0.059 0.000 0.997 61 E CA 3.607 59.956 56.400 -0.085 0.000 0.810 61 E CB -0.209 29.452 29.700 -0.064 0.000 0.738 61 E HN 0.652 8.965 8.360 -0.078 0.000 0.467 62 D N -1.510 118.868 120.400 -0.037 0.000 2.092 62 D HA -0.240 4.437 4.640 0.062 0.000 0.193 62 D C 1.528 177.824 176.300 -0.005 0.000 0.994 62 D CA 2.909 56.919 54.000 0.018 0.000 0.828 62 D CB -0.150 40.661 40.800 0.018 0.000 0.963 62 D HN 0.070 8.385 8.370 -0.044 0.028 0.450 63 E N -1.452 118.636 120.200 -0.186 0.000 2.072 63 E HA -0.147 3.683 4.350 -0.866 0.000 0.190 63 E C 2.516 178.800 176.600 -0.528 0.000 0.982 63 E CA 1.865 57.960 56.400 -0.508 0.000 0.803 63 E CB 0.501 29.960 29.700 -0.401 0.000 0.755 63 E HN -0.569 7.702 8.360 -0.148 0.000 0.453 64 L N -0.885 120.157 121.223 -0.301 0.000 2.456 64 L HA -0.227 3.927 4.340 -0.310 0.000 0.224 64 L C 1.236 177.981 176.870 -0.208 0.000 1.148 64 L CA 1.769 56.446 54.840 -0.273 0.000 0.825 64 L CB 0.044 41.957 42.059 -0.244 0.000 0.937 64 L HN 0.115 8.205 8.230 -0.234 0.000 0.450 65 G N -3.488 105.261 108.800 -0.084 0.000 2.534 65 G HA2 -0.140 3.803 3.960 -0.028 0.000 0.217 65 G HA3 -0.140 3.900 3.960 0.133 0.000 0.217 65 G C -0.614 174.396 174.900 0.184 0.000 1.128 65 G CA 1.668 46.798 45.100 0.050 0.000 0.784 65 G HN -0.199 8.020 8.290 -0.068 0.031 0.542 66 F N -6.700 113.217 119.950 -0.055 0.000 2.790 66 F HA 0.562 5.237 4.527 0.016 -0.138 0.347 66 F C -0.316 175.482 175.800 -0.003 0.000 1.252 66 F CA -2.827 55.166 58.000 -0.011 0.000 1.109 66 F CB -0.318 38.678 39.000 -0.007 0.000 1.205 66 F HN -0.066 7.960 8.300 -0.196 0.155 0.510 67 I N 4.550 124.984 120.570 -0.227 0.000 2.229 67 I HA -0.457 3.460 4.170 -0.420 0.000 0.250 67 I C 0.514 176.577 176.117 -0.089 0.000 1.096 67 I CA 3.089 64.241 61.300 -0.247 0.000 1.358 67 I CB -0.301 37.587 38.000 -0.188 0.000 1.047 67 I HN -0.341 7.753 8.210 -0.193 0.000 0.422 68 L N -0.625 120.708 121.223 0.184 0.000 2.189 68 L HA -0.519 4.205 4.340 0.639 0.000 0.214 68 L C 1.700 178.724 176.870 0.256 0.000 1.097 68 L CA 2.948 58.017 54.840 0.382 0.000 0.764 68 L CB -0.749 41.575 42.059 0.442 0.000 0.900 68 L HN -0.088 8.242 8.230 0.206 0.024 0.436 69 K N -1.790 118.719 120.400 0.181 0.000 2.280 69 K HA -0.254 4.373 4.320 0.183 -0.197 0.202 69 K C 2.265 178.910 176.600 0.075 0.000 1.047 69 K CA 2.467 58.854 56.287 0.167 0.000 0.942 69 K CB -0.147 32.512 32.500 0.265 0.000 0.739 69 K HN 0.100 8.317 8.250 0.180 0.142 0.457 70 G N -2.687 106.085 108.800 -0.047 0.000 2.426 70 G HA2 -0.085 3.841 3.960 -0.057 0.000 0.214 70 G HA3 -0.085 3.855 3.960 -0.261 -0.137 0.214 70 G C 0.886 175.773 174.900 -0.022 0.000 1.156 70 G CA 0.911 45.940 45.100 -0.118 0.000 0.802 70 G HN -0.205 7.872 8.290 -0.108 0.148 0.534 71 F N 0.384 120.412 119.950 0.130 0.000 2.146 71 F HA -0.199 4.413 4.527 0.142 0.000 0.298 71 F C -0.556 175.318 175.800 0.124 0.000 1.096 71 F CA 2.400 60.501 58.000 0.167 0.000 1.275 71 F CB 0.499 39.683 39.000 0.306 0.000 1.008 71 F HN -0.830 7.383 8.300 0.039 0.111 0.480 72 S N -6.214 109.661 115.700 0.292 0.000 2.688 72 S HA 0.232 4.787 4.470 0.143 0.000 0.266 72 S C -2.891 171.805 174.600 0.158 0.000 1.061 72 S CA -0.421 57.889 58.200 0.183 0.000 0.844 72 S CB 1.271 64.567 63.200 0.159 0.000 1.103 72 S HN -0.364 8.128 8.310 0.303 0.000 0.471 73 P HA 0.052 4.537 4.420 0.107 0.000 0.271 73 P C -0.591 176.775 177.300 0.110 0.000 1.244 73 P CA 0.545 63.707 63.100 0.102 0.000 0.793 73 P CB 0.413 32.156 31.700 0.072 0.000 0.984 74 D N -4.135 116.324 120.400 0.099 0.000 3.028 74 D HA -0.361 4.328 4.640 0.082 0.000 0.207 74 D C 0.289 176.668 176.300 0.130 0.000 1.100 74 D CA 1.314 55.373 54.000 0.097 0.000 0.995 74 D CB -0.151 40.697 40.800 0.080 0.000 1.108 74 D HN 0.258 8.681 8.370 0.089 0.000 0.421 75 A N -1.030 121.889 122.820 0.166 0.000 1.870 75 A HA -0.484 3.993 4.320 0.262 0.000 0.219 75 A C -0.458 177.247 177.584 0.201 0.000 1.224 75 A CA 2.831 54.999 52.037 0.218 0.000 0.650 75 A CB 0.280 19.421 19.000 0.234 0.000 0.836 75 A HN -0.301 7.827 8.150 0.160 0.117 0.454 76 R N -6.240 114.355 120.500 0.159 0.000 3.948 76 R HA -0.178 4.215 4.340 0.089 0.000 0.462 76 R C -2.285 174.104 176.300 0.147 0.000 0.241 76 R CA -0.469 55.706 56.100 0.126 0.000 1.455 76 R CB -0.478 29.888 30.300 0.109 0.000 1.112 76 R HN -0.103 8.255 8.270 0.147 0.000 0.510 77 D N -0.619 119.840 120.400 0.098 0.000 2.338 77 D HA 0.136 5.019 4.640 0.134 -0.163 0.255 77 D C 0.289 176.638 176.300 0.082 0.000 1.237 77 D CA -0.230 53.824 54.000 0.089 0.000 0.883 77 D CB -0.277 40.543 40.800 0.033 0.000 1.087 77 D HN 0.041 8.452 8.370 0.067 0.000 0.485 78 L N 4.347 125.618 121.223 0.080 0.000 2.483 78 L HA -0.187 4.190 4.340 0.061 0.000 0.275 78 L C 0.527 177.401 176.870 0.007 0.000 1.220 78 L CA 0.595 55.454 54.840 0.033 0.000 0.833 78 L CB 0.289 42.318 42.059 -0.051 0.000 1.102 78 L HN 0.231 8.524 8.230 0.106 0.000 0.490 79 S N 1.031 116.731 115.700 0.001 0.000 2.579 79 S HA -0.102 4.371 4.470 0.006 0.000 0.275 79 S C 1.450 176.034 174.600 -0.028 0.000 1.345 79 S CA -0.640 57.558 58.200 -0.004 0.000 1.031 79 S CB 1.828 65.033 63.200 0.008 0.000 0.892 79 S HN -0.000 8.317 8.310 0.011 0.000 0.529 80 A N 6.345 129.154 122.820 -0.019 0.000 1.948 80 A HA -0.251 4.049 4.320 -0.033 0.000 0.220 80 A C 1.973 179.537 177.584 -0.034 0.000 1.177 80 A CA 2.942 54.964 52.037 -0.026 0.000 0.636 80 A CB -0.255 18.736 19.000 -0.015 0.000 0.815 80 A HN 0.779 8.924 8.150 -0.008 0.000 0.449 81 K N -3.793 116.593 120.400 -0.023 0.000 2.155 81 K HA -0.259 4.048 4.320 -0.022 0.000 0.203 81 K C 2.059 178.636 176.600 -0.037 0.000 1.052 81 K CA 2.868 59.143 56.287 -0.021 0.000 0.948 81 K CB -0.295 32.204 32.500 -0.002 0.000 0.728 81 K HN -0.397 7.819 8.250 -0.014 0.025 0.448 82 E N 0.855 121.021 120.200 -0.057 0.000 2.006 82 E HA -0.263 4.047 4.350 -0.068 0.000 0.192 82 E C 2.062 178.553 176.600 -0.182 0.000 0.993 82 E CA 3.139 59.474 56.400 -0.110 0.000 0.808 82 E CB -0.290 29.332 29.700 -0.130 0.000 0.764 82 E HN -0.467 7.708 8.360 -0.049 0.156 0.449 83 T N 0.854 115.296 114.554 -0.186 0.000 2.699 83 T HA -0.366 3.808 4.350 -0.292 0.000 0.268 83 T C 1.893 176.502 174.700 -0.152 0.000 1.036 83 T CA 4.144 66.124 62.100 -0.201 0.000 1.147 83 T CB -0.285 68.493 68.868 -0.149 0.000 0.862 83 T HN -0.339 7.810 8.240 -0.152 0.000 0.446 84 K N 0.292 120.631 120.400 -0.101 0.000 2.001 84 K HA -0.408 3.869 4.320 -0.072 0.000 0.214 84 K C 2.589 179.146 176.600 -0.072 0.000 1.050 84 K CA 3.503 59.745 56.287 -0.073 0.000 0.934 84 K CB -0.273 32.198 32.500 -0.048 0.000 0.718 84 K HN -0.782 7.415 8.250 -0.089 0.000 0.443 85 M N -1.446 118.117 119.600 -0.062 0.000 2.132 85 M HA -0.337 4.130 4.480 -0.022 0.000 0.263 85 M C 2.303 178.564 176.300 -0.064 0.000 1.065 85 M CA 3.652 58.930 55.300 -0.035 0.000 1.122 85 M CB 0.234 32.837 32.600 0.006 0.000 1.365 85 M HN -0.697 7.555 8.290 -0.063 0.000 0.411 86 L N 0.921 122.061 121.223 -0.137 0.000 2.017 86 L HA -0.346 3.888 4.340 -0.177 0.000 0.208 86 L C 1.361 178.110 176.870 -0.202 0.000 1.073 86 L CA 3.661 58.370 54.840 -0.219 0.000 0.745 86 L CB -0.289 41.498 42.059 -0.453 0.000 0.894 86 L HN 0.621 8.643 8.230 -0.161 0.111 0.432 87 M N -1.869 117.623 119.600 -0.179 0.000 2.117 87 M HA -0.425 3.956 4.480 -0.166 0.000 0.262 87 M C 1.834 178.073 176.300 -0.103 0.000 1.065 87 M CA 3.959 59.173 55.300 -0.144 0.000 1.114 87 M CB -0.608 31.917 32.600 -0.124 0.000 1.361 87 M HN 0.347 8.528 8.290 -0.182 0.000 0.408 88 A N -1.160 121.612 122.820 -0.080 0.000 1.969 88 A HA -0.274 4.018 4.320 -0.047 0.000 0.218 88 A C 1.042 178.601 177.584 -0.041 0.000 1.169 88 A CA 2.178 54.185 52.037 -0.051 0.000 0.635 88 A CB -0.526 18.453 19.000 -0.035 0.000 0.810 88 A HN -0.487 7.613 8.150 -0.084 0.000 0.445 89 A N -2.907 119.881 122.820 -0.055 0.000 1.903 89 A HA -0.140 4.175 4.320 -0.008 0.000 0.213 89 A C 1.372 178.910 177.584 -0.076 0.000 1.185 89 A CA 2.012 54.020 52.037 -0.049 0.000 0.628 89 A CB 0.660 19.628 19.000 -0.053 0.000 0.830 89 A HN -0.087 8.020 8.150 -0.070 0.000 0.446 90 G N -3.065 105.664 108.800 -0.119 0.000 2.430 90 G HA2 -0.173 3.758 3.960 -0.048 0.000 0.216 90 G HA3 -0.173 3.736 3.960 -0.156 -0.043 0.216 90 G C 0.025 174.887 174.900 -0.063 0.000 1.146 90 G CA 0.005 45.046 45.100 -0.099 0.000 0.793 90 G HN -0.028 8.064 8.290 -0.145 0.111 0.537 91 D N 1.066 121.429 120.400 -0.063 0.000 2.455 91 D HA -0.050 4.800 4.640 -0.024 -0.225 0.234 91 D C 0.473 176.762 176.300 -0.019 0.000 1.224 91 D CA -0.273 53.706 54.000 -0.035 0.000 0.999 91 D CB -0.933 39.843 40.800 -0.041 0.000 1.072 91 D HN -0.291 8.033 8.370 -0.078 0.000 0.514 92 K N 4.763 125.160 120.400 -0.004 0.000 2.217 92 K HA -0.156 4.166 4.320 0.004 0.000 0.202 92 K C 0.999 177.600 176.600 0.002 0.000 1.051 92 K CA 1.842 58.131 56.287 0.004 0.000 0.952 92 K CB 0.115 32.624 32.500 0.015 0.000 0.736 92 K HN 0.471 9.029 8.250 0.000 -0.308 0.453 93 D N -3.148 117.253 120.400 0.001 0.000 2.123 93 D HA -0.055 4.587 4.640 0.002 0.000 0.200 93 D C 0.967 177.262 176.300 -0.007 0.000 0.976 93 D CA 1.472 55.473 54.000 0.000 0.000 0.831 93 D CB 0.613 41.417 40.800 0.006 0.000 0.974 93 D HN -0.045 8.743 8.370 0.003 -0.417 0.469 94 G N -0.758 108.033 108.800 -0.014 0.000 2.141 94 G HA2 -0.261 3.743 3.960 -0.023 0.000 0.164 94 G HA3 -0.261 3.688 3.960 -0.019 0.000 0.164 94 G C -0.474 174.406 174.900 -0.033 0.000 1.009 94 G CA 0.083 45.170 45.100 -0.022 0.000 0.677 94 G HN -0.082 8.665 8.290 -0.014 -0.465 0.508 95 D N -0.405 119.972 120.400 -0.038 0.000 2.369 95 D HA 0.099 4.696 4.640 -0.072 0.000 0.211 95 D C 0.742 176.996 176.300 -0.077 0.000 1.077 95 D CA -2.138 51.823 54.000 -0.065 0.000 0.842 95 D CB -0.374 40.380 40.800 -0.076 0.000 0.947 95 D HN -0.316 8.482 8.370 -0.027 -0.444 0.509 96 G N -0.528 108.238 108.800 -0.057 0.000 2.155 96 G HA2 -0.506 3.459 3.960 -0.055 0.000 0.257 96 G HA3 -0.506 3.415 3.960 -0.066 0.000 0.257 96 G C -0.952 173.914 174.900 -0.058 0.000 0.983 96 G CA 0.832 45.896 45.100 -0.060 0.000 0.676 96 G HN 0.238 8.959 8.290 -0.046 -0.459 0.528 97 K N -2.398 117.981 120.400 -0.035 0.000 2.395 97 K HA 0.647 5.068 4.320 -0.027 -0.117 0.247 97 K C -1.186 175.415 176.600 0.003 0.000 0.973 97 K CA -2.120 54.170 56.287 0.004 0.000 0.828 97 K CB 3.985 36.539 32.500 0.089 0.000 1.272 97 K HN -0.586 7.860 8.250 -0.029 -0.214 0.439 98 I N 1.508 122.059 120.570 -0.032 0.000 2.436 98 I HA -0.097 4.010 4.170 -0.104 0.000 0.289 98 I C -0.249 175.905 176.117 0.062 0.000 1.083 98 I CA 0.052 61.297 61.300 -0.092 0.000 1.372 98 I CB -0.017 37.752 38.000 -0.386 0.000 1.408 98 I HN 0.369 8.564 8.210 -0.025 0.000 0.516 99 G N 5.673 114.458 108.800 -0.025 0.000 2.400 99 G HA2 0.394 4.064 3.960 -0.483 0.000 0.333 99 G HA3 0.394 4.318 3.960 -0.157 -0.059 0.333 99 G C -0.561 174.192 174.900 -0.245 0.000 1.143 99 G CA -1.617 43.343 45.100 -0.232 0.000 0.914 99 G HN -0.309 8.124 8.290 -0.019 -0.154 0.480 100 V N 3.527 123.067 119.914 -0.624 0.000 2.250 100 V HA -0.509 3.721 4.120 0.182 0.000 0.250 100 V C 1.035 177.160 176.094 0.052 0.000 1.060 100 V CA 4.065 66.244 62.300 -0.201 0.000 1.030 100 V CB 0.386 32.000 31.823 -0.348 0.000 0.643 100 V HN 0.469 7.872 8.190 -1.312 0.000 0.445 101 D N -2.751 117.627 120.400 -0.036 0.000 2.144 101 D HA -0.236 4.430 4.640 0.044 0.000 0.200 101 D C 1.966 178.297 176.300 0.052 0.000 0.978 101 D CA 3.707 57.717 54.000 0.017 0.000 0.833 101 D CB -0.438 40.349 40.800 -0.021 0.000 0.961 101 D HN 0.372 8.660 8.370 -0.136 0.000 0.470 102 E N 1.552 121.782 120.200 0.049 0.000 2.012 102 E HA -0.358 4.023 4.350 0.051 0.000 0.197 102 E C 2.353 179.045 176.600 0.153 0.000 1.007 102 E CA 2.719 59.164 56.400 0.074 0.000 0.816 102 E CB -0.144 29.587 29.700 0.051 0.000 0.762 102 E HN -0.690 7.677 8.360 0.011 0.000 0.451 103 F N 0.248 120.209 119.950 0.019 0.000 2.161 103 F HA -0.300 4.193 4.527 -0.056 0.000 0.300 103 F C 2.114 177.874 175.800 -0.068 0.000 1.089 103 F CA 1.262 59.278 58.000 0.026 0.000 1.282 103 F CB -0.118 39.029 39.000 0.245 0.000 1.010 103 F HN 0.330 8.805 8.300 0.291 0.000 0.485 104 S N -3.415 112.403 115.700 0.196 0.000 2.400 104 S HA -0.336 4.313 4.470 0.299 0.000 0.232 104 S C 0.963 175.573 174.600 0.017 0.000 1.025 104 S CA 2.951 61.241 58.200 0.150 0.000 0.993 104 S CB 0.185 63.487 63.200 0.170 0.000 0.808 104 S HN 0.223 8.695 8.310 0.286 0.010 0.478 105 T N -4.216 110.340 114.554 0.003 0.000 2.964 105 T HA 0.189 4.543 4.350 0.006 0.000 0.249 105 T C 1.302 175.997 174.700 -0.009 0.000 1.000 105 T CA 1.084 63.187 62.100 0.004 0.000 0.992 105 T CB 1.660 70.544 68.868 0.026 0.000 1.087 105 T HN -0.351 7.764 8.240 0.039 0.149 0.489 106 L N 2.930 124.149 121.223 -0.007 0.000 2.103 106 L HA -0.207 4.154 4.340 0.035 0.000 0.215 106 L C 0.426 177.298 176.870 0.003 0.000 1.080 106 L CA 3.386 58.233 54.840 0.012 0.000 0.764 106 L CB -0.129 41.957 42.059 0.045 0.000 0.890 106 L HN 0.326 8.455 8.230 0.012 0.108 0.435 107 V N -10.628 109.207 119.914 -0.131 0.000 3.506 107 V HA 0.064 4.186 4.120 0.004 0.000 0.263 107 V C 1.179 177.248 176.094 -0.041 0.000 1.203 107 V CA 1.190 63.416 62.300 -0.124 0.000 1.133 107 V CB -0.312 31.242 31.823 -0.448 0.000 0.802 107 V HN -0.706 7.318 8.190 -0.244 0.019 0.459 108 A N 1.542 124.347 122.820 -0.026 0.000 2.016 108 A HA -0.143 4.186 4.320 0.014 0.000 0.217 108 A C 1.685 179.276 177.584 0.012 0.000 1.162 108 A CA 2.237 54.278 52.037 0.006 0.000 0.662 108 A CB -0.573 18.436 19.000 0.014 0.000 0.812 108 A HN -0.264 7.672 8.150 -0.042 0.189 0.450 109 E N -2.371 117.839 120.200 0.017 0.000 2.331 109 E HA -0.215 4.148 4.350 0.022 0.000 0.199 109 E C 0.494 177.109 176.600 0.025 0.000 1.008 109 E CA 1.082 57.498 56.400 0.026 0.000 0.843 109 E CB -0.010 29.713 29.700 0.039 0.000 0.761 109 E HN -0.484 7.884 8.360 0.014 0.000 0.507 110 S N 0.000 115.712 115.700 0.020 0.000 2.498 110 S HA 0.000 4.472 4.470 0.003 0.000 0.327 110 S CA 0.000 58.205 58.200 0.009 0.000 1.107 110 S CB 0.000 63.203 63.200 0.005 0.000 0.593 110 S HN 0.000 8.198 8.310 0.018 0.123 0.517