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 1go0_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXVDFAFEL RKAQDTGKIV MGARKSIQYA KMGGAKLIIV ARNARPDIKE DATA SEQUENCE DIEYYARLSG IPVYEFEGTS VELGTLLGRP HTVSALAVVD PGESRILALG DATA SEQUENCE GKE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.984 3.960 0.041 0.000 0.244 -2 G C 0.000 174.922 174.900 0.036 0.000 0.946 -2 G CA 0.000 45.108 45.100 0.012 0.000 0.502 2 D N 1.516 122.019 120.400 0.171 0.000 2.434 2 D HA -0.041 4.719 4.640 0.200 0.000 0.252 2 D C 0.388 176.829 176.300 0.236 0.000 1.185 2 D CA 1.217 55.344 54.000 0.212 0.000 0.886 2 D CB 0.399 41.333 40.800 0.224 0.000 1.148 2 D HN -0.456 8.018 8.370 0.177 0.002 0.483 3 F N 6.830 126.855 119.950 0.125 0.000 2.102 3 F HA -0.428 4.147 4.527 0.080 0.000 0.298 3 F C 0.824 176.699 175.800 0.126 0.000 1.105 3 F CA 4.277 62.355 58.000 0.130 0.000 1.239 3 F CB 0.438 39.568 39.000 0.217 0.000 0.991 3 F HN 0.398 8.937 8.300 0.399 0.000 0.474 4 A N -0.592 122.346 122.820 0.198 0.000 1.877 4 A HA -0.333 3.967 4.320 -0.033 0.000 0.216 4 A C 1.850 179.466 177.584 0.053 0.000 1.186 4 A CA 3.098 55.185 52.037 0.084 0.000 0.620 4 A CB -0.888 18.225 19.000 0.188 0.000 0.822 4 A HN -0.123 8.248 8.150 0.369 0.000 0.443 5 F N -0.183 119.747 119.950 -0.033 0.000 2.102 5 F HA -0.313 4.192 4.527 -0.038 0.000 0.298 5 F C 1.834 177.584 175.800 -0.083 0.000 1.105 5 F CA 1.940 59.914 58.000 -0.043 0.000 1.239 5 F CB -0.029 38.963 39.000 -0.013 0.000 0.991 5 F HN -0.220 8.251 8.300 0.286 0.000 0.474 6 E N -1.706 118.343 120.200 -0.251 0.000 2.110 6 E HA -0.355 3.665 4.350 -0.551 0.000 0.193 6 E C 2.890 179.278 176.600 -0.355 0.000 0.988 6 E CA 2.543 58.718 56.400 -0.376 0.000 0.804 6 E CB -0.453 29.109 29.700 -0.230 0.000 0.745 6 E HN -0.207 8.131 8.360 -0.037 0.000 0.458 7 L N 0.722 121.712 121.223 -0.389 0.000 2.027 7 L HA -0.230 3.886 4.340 -0.375 0.000 0.206 7 L C 1.155 177.871 176.870 -0.257 0.000 1.074 7 L CA 3.073 57.671 54.840 -0.403 0.000 0.745 7 L CB -0.265 41.418 42.059 -0.628 0.000 0.898 7 L HN 0.278 8.266 8.230 -0.403 0.000 0.433 8 R N -2.495 117.888 120.500 -0.195 0.000 2.115 8 R HA -0.403 3.871 4.340 -0.111 0.000 0.230 8 R C 2.123 178.339 176.300 -0.141 0.000 1.111 8 R CA 3.310 59.339 56.100 -0.119 0.000 0.976 8 R CB -0.690 29.589 30.300 -0.035 0.000 0.870 8 R HN 0.169 8.328 8.270 -0.185 0.000 0.445 9 K N 0.312 120.570 120.400 -0.236 0.000 2.057 9 K HA -0.269 3.937 4.320 -0.190 0.000 0.206 9 K C 1.858 178.340 176.600 -0.197 0.000 1.050 9 K CA 3.027 59.154 56.287 -0.267 0.000 0.935 9 K CB -0.134 32.062 32.500 -0.507 0.000 0.715 9 K HN -0.085 7.971 8.250 -0.299 0.014 0.439 10 A N -0.489 122.210 122.820 -0.203 0.000 1.933 10 A HA -0.133 4.285 4.320 -0.138 -0.181 0.218 10 A C 2.205 179.720 177.584 -0.116 0.000 1.175 10 A CA 2.751 54.696 52.037 -0.152 0.000 0.628 10 A CB -0.756 18.147 19.000 -0.160 0.000 0.814 10 A HN 0.048 7.967 8.150 -0.242 0.085 0.444 11 Q N -2.731 116.999 119.800 -0.117 0.000 2.119 11 Q HA -0.297 3.994 4.340 -0.081 0.000 0.201 11 Q C 2.585 178.544 176.000 -0.067 0.000 0.972 11 Q CA 2.964 58.715 55.803 -0.087 0.000 0.847 11 Q CB -0.435 28.253 28.738 -0.084 0.000 0.903 11 Q HN -0.370 7.717 8.270 -0.140 0.100 0.433 12 D N -1.743 118.614 120.400 -0.071 0.000 2.110 12 D HA -0.090 4.527 4.640 -0.040 0.000 0.202 12 D C 1.058 177.329 176.300 -0.050 0.000 0.975 12 D CA 2.416 56.385 54.000 -0.052 0.000 0.839 12 D CB 0.979 41.750 40.800 -0.048 0.000 0.996 12 D HN -0.360 7.868 8.370 -0.090 0.088 0.464 13 T N 0.637 115.153 114.554 -0.065 0.000 3.316 13 T HA 0.346 4.671 4.350 -0.041 0.000 0.253 13 T C -1.634 173.033 174.700 -0.056 0.000 0.995 13 T CA -1.622 60.445 62.100 -0.055 0.000 1.031 13 T CB -0.146 68.688 68.868 -0.058 0.000 1.125 13 T HN 0.169 8.249 8.240 -0.085 0.110 0.539 14 G N -0.067 108.701 108.800 -0.053 0.000 2.795 14 G HA2 0.329 4.468 3.960 -0.058 0.000 0.127 14 G HA3 0.329 4.266 3.960 -0.038 0.000 0.127 14 G C -2.689 172.189 174.900 -0.038 0.000 1.203 14 G CA 0.669 45.741 45.100 -0.047 0.000 1.145 14 G HN -0.867 7.324 8.290 -0.051 0.068 0.580 15 K N 2.262 122.638 120.400 -0.041 0.000 2.616 15 K HA 0.276 4.576 4.320 -0.034 0.000 0.255 15 K C -2.231 174.337 176.600 -0.054 0.000 0.995 15 K CA -0.432 55.835 56.287 -0.033 0.000 0.860 15 K CB 2.445 34.941 32.500 -0.006 0.000 1.264 15 K HN 0.487 8.622 8.250 -0.048 0.087 0.451 16 I N 6.048 126.576 120.570 -0.070 0.000 2.436 16 I HA 0.583 4.876 4.170 -0.106 -0.187 0.289 16 I C -0.730 175.315 176.117 -0.120 0.000 1.010 16 I CA -2.863 58.378 61.300 -0.098 0.000 1.098 16 I CB 1.310 39.252 38.000 -0.097 0.000 1.266 16 I HN 0.450 8.623 8.210 -0.060 0.000 0.434 17 V N 7.666 127.466 119.914 -0.190 0.000 2.465 17 V HA 0.062 4.081 4.120 -0.169 0.000 0.279 17 V C -1.201 174.795 176.094 -0.163 0.000 1.045 17 V CA -0.576 61.584 62.300 -0.232 0.000 0.938 17 V CB 0.717 32.236 31.823 -0.506 0.000 0.986 17 V HN 0.893 8.847 8.190 -0.210 0.111 0.467 18 M N 6.112 125.646 119.600 -0.110 0.000 2.259 18 M HA 0.328 4.760 4.480 -0.081 0.000 0.304 18 M C -0.349 175.920 176.300 -0.052 0.000 1.019 18 M CA -0.582 54.674 55.300 -0.075 0.000 0.922 18 M CB 2.888 35.456 32.600 -0.055 0.000 1.600 18 M HN 0.608 8.841 8.290 -0.096 0.000 0.433 19 G N 2.641 111.415 108.800 -0.043 0.000 2.520 19 G HA2 -0.091 3.854 3.960 -0.024 0.000 0.067 19 G HA3 -0.091 3.861 3.960 -0.013 0.000 0.067 19 G C -2.722 172.167 174.900 -0.018 0.000 0.977 19 G CA 1.387 46.472 45.100 -0.024 0.000 1.152 19 G HN 0.531 8.792 8.290 -0.049 0.000 0.479 20 A N -1.370 121.443 122.820 -0.011 0.000 1.592 20 A HA 0.187 4.503 4.320 -0.007 0.000 0.195 20 A C 0.198 177.787 177.584 0.008 0.000 1.632 20 A CA 1.642 53.677 52.037 -0.004 0.000 1.481 20 A CB -0.118 18.881 19.000 -0.002 0.000 1.388 20 A HN 0.043 8.188 8.150 -0.009 0.000 0.540 21 R N -1.003 119.506 120.500 0.014 0.000 2.092 21 R HA -0.256 4.102 4.340 0.031 0.000 0.231 21 R C 1.868 178.205 176.300 0.060 0.000 1.119 21 R CA 3.097 59.216 56.100 0.032 0.000 0.970 21 R CB -0.736 29.579 30.300 0.026 0.000 0.864 21 R HN 0.350 8.624 8.270 0.007 0.000 0.440 22 K N -1.081 119.352 120.400 0.055 0.000 2.057 22 K HA -0.223 4.178 4.320 0.135 0.000 0.207 22 K C 2.043 178.728 176.600 0.142 0.000 1.049 22 K CA 2.992 59.340 56.287 0.100 0.000 0.931 22 K CB -1.007 31.526 32.500 0.055 0.000 0.714 22 K HN 0.059 8.326 8.250 0.029 0.000 0.440 23 S N -1.144 114.576 115.700 0.032 0.000 2.383 23 S HA -0.177 4.209 4.470 -0.139 0.000 0.227 23 S C 2.111 176.788 174.600 0.129 0.000 1.026 23 S CA 2.751 60.950 58.200 -0.001 0.000 0.981 23 S CB -0.582 62.592 63.200 -0.044 0.000 0.818 23 S HN -0.245 8.059 8.310 0.007 0.010 0.472 24 I N 1.655 122.294 120.570 0.115 0.000 2.264 24 I HA -0.573 3.670 4.170 0.122 0.000 0.248 24 I C 1.309 177.544 176.117 0.196 0.000 1.111 24 I CA 3.902 65.282 61.300 0.134 0.000 1.382 24 I CB -0.442 37.611 38.000 0.088 0.000 1.060 24 I HN -0.538 7.612 8.210 0.081 0.108 0.418 25 Q N -0.155 119.766 119.800 0.202 0.000 2.135 25 Q HA -0.381 4.028 4.340 0.114 0.000 0.204 25 Q C 2.328 178.406 176.000 0.129 0.000 0.981 25 Q CA 3.791 59.686 55.803 0.154 0.000 0.856 25 Q CB -0.243 28.572 28.738 0.128 0.000 0.902 25 Q HN -0.400 7.977 8.270 0.198 0.011 0.425 26 Y N -1.454 118.866 120.300 0.034 0.000 2.242 26 Y HA -0.335 4.224 4.550 0.015 0.000 0.291 26 Y C 1.939 177.858 175.900 0.031 0.000 1.137 26 Y CA 2.540 60.655 58.100 0.025 0.000 1.181 26 Y CB -0.606 37.866 38.460 0.021 0.000 0.989 26 Y HN -0.745 7.772 8.280 0.584 0.114 0.527 27 A N -1.021 121.928 122.820 0.215 0.000 1.930 27 A HA -0.418 3.979 4.320 0.129 0.000 0.217 27 A C 1.329 178.975 177.584 0.104 0.000 1.175 27 A CA 3.084 55.214 52.037 0.155 0.000 0.627 27 A CB -0.911 18.195 19.000 0.178 0.000 0.815 27 A HN -0.028 8.161 8.150 0.246 0.109 0.443 28 K N -4.017 116.447 120.400 0.106 0.000 2.025 28 K HA -0.228 4.024 4.320 -0.113 0.000 0.207 28 K C 1.146 177.703 176.600 -0.072 0.000 1.049 28 K CA 2.841 59.120 56.287 -0.013 0.000 0.933 28 K CB 0.692 33.207 32.500 0.024 0.000 0.714 28 K HN -0.011 8.245 8.250 0.155 0.086 0.438 29 M N -7.492 112.078 119.600 -0.049 0.000 3.056 29 M HA 0.325 4.760 4.480 -0.075 0.000 0.457 29 M C -0.982 175.269 176.300 -0.082 0.000 1.407 29 M CA -0.153 55.103 55.300 -0.073 0.000 0.797 29 M CB 1.539 34.090 32.600 -0.081 0.000 1.522 29 M HN -0.464 7.810 8.290 -0.027 0.000 0.531 30 G N 1.201 109.965 108.800 -0.060 0.000 2.849 30 G HA2 0.311 4.306 3.960 -0.068 0.000 0.174 30 G HA3 0.311 4.189 3.960 -0.137 0.000 0.174 30 G C -1.307 173.586 174.900 -0.012 0.000 1.370 30 G CA -0.792 44.263 45.100 -0.075 0.000 1.040 30 G HN 0.025 8.237 8.290 -0.019 0.067 0.582 31 G N -2.487 106.333 108.800 0.034 0.000 5.528 31 G HA2 -0.020 3.952 3.960 0.020 0.000 0.194 31 G HA3 -0.020 3.961 3.960 0.034 0.000 0.194 31 G C -1.652 173.293 174.900 0.076 0.000 0.679 31 G CA 0.408 45.533 45.100 0.041 0.000 0.640 31 G HN -0.077 8.252 8.290 0.065 0.000 0.397 32 A N 0.251 123.147 122.820 0.126 0.000 2.477 32 A HA -0.137 4.254 4.320 0.118 0.000 0.246 32 A C -0.506 177.119 177.584 0.068 0.000 1.078 32 A CA 0.162 52.270 52.037 0.119 0.000 0.770 32 A CB 0.627 19.711 19.000 0.139 0.000 1.011 32 A HN -0.335 7.906 8.150 0.151 0.000 0.494 33 K N 2.456 122.884 120.400 0.046 0.000 2.097 33 K HA -0.167 4.172 4.320 0.032 0.000 0.205 33 K C 0.053 176.674 176.600 0.036 0.000 1.050 33 K CA 1.327 57.633 56.287 0.031 0.000 0.938 33 K CB 0.462 32.971 32.500 0.014 0.000 0.718 33 K HN -0.050 8.226 8.250 0.044 0.000 0.442 34 L N -2.654 118.592 121.223 0.038 0.000 2.455 34 L HA 0.347 4.894 4.340 0.068 -0.166 0.264 34 L C -2.300 174.608 176.870 0.064 0.000 0.968 34 L CA -0.793 54.080 54.840 0.056 0.000 0.827 34 L CB 3.444 45.531 42.059 0.046 0.000 1.317 34 L HN -0.414 7.834 8.230 0.030 0.000 0.407 35 I N 4.382 125.007 120.570 0.092 0.000 2.466 35 I HA 0.379 4.694 4.170 0.052 -0.113 0.289 35 I C -1.688 174.508 176.117 0.131 0.000 1.026 35 I CA -0.765 60.585 61.300 0.083 0.000 1.078 35 I CB 3.043 41.085 38.000 0.070 0.000 1.249 35 I HN 0.696 8.972 8.210 0.110 0.000 0.429 36 I N 7.667 128.317 120.570 0.133 0.000 2.404 36 I HA 0.859 5.403 4.170 0.211 -0.248 0.293 36 I C -1.245 174.928 176.117 0.093 0.000 0.992 36 I CA -1.644 59.766 61.300 0.183 0.000 1.149 36 I CB 2.240 40.431 38.000 0.318 0.000 1.315 36 I HN 1.074 9.338 8.210 0.089 0.000 0.446 37 V N 2.483 122.434 119.914 0.062 0.000 2.604 37 V HA 0.684 4.827 4.120 0.038 0.000 0.305 37 V C -1.329 174.801 176.094 0.061 0.000 1.043 37 V CA -3.638 58.686 62.300 0.041 0.000 0.888 37 V CB 2.115 33.951 31.823 0.021 0.000 0.995 37 V HN 0.676 8.891 8.190 0.042 0.000 0.429 38 A N 6.197 129.076 122.820 0.098 0.000 2.498 38 A HA -0.009 4.539 4.320 0.380 0.000 0.239 38 A C 0.691 178.311 177.584 0.061 0.000 1.068 38 A CA 0.605 52.755 52.037 0.189 0.000 0.766 38 A CB 0.623 19.742 19.000 0.197 0.000 1.003 38 A HN 0.410 8.600 8.150 0.066 0.000 0.497 39 R N 2.468 122.967 120.500 -0.000 0.000 2.081 39 R HA -0.276 4.024 4.340 -0.068 0.000 0.235 39 R C 0.935 177.215 176.300 -0.032 0.000 1.131 39 R CA 2.249 58.311 56.100 -0.064 0.000 0.960 39 R CB 0.056 30.274 30.300 -0.138 0.000 0.856 39 R HN -0.161 8.106 8.270 -0.005 0.000 0.436 40 N N -2.382 116.312 118.700 -0.011 0.000 2.484 40 N HA 0.051 4.782 4.740 -0.015 0.000 0.245 40 N C -1.532 173.987 175.510 0.015 0.000 1.184 40 N CA 0.032 53.081 53.050 -0.002 0.000 0.884 40 N CB -0.409 38.078 38.487 -0.000 0.000 1.182 40 N HN -0.741 7.639 8.380 0.000 0.000 0.493 41 A N -1.612 121.217 122.820 0.015 0.000 2.271 41 A HA 0.130 4.463 4.320 0.020 0.000 0.288 41 A C -0.591 176.994 177.584 0.002 0.000 1.094 41 A CA -0.823 51.222 52.037 0.015 0.000 0.828 41 A CB 1.379 20.390 19.000 0.018 0.000 1.091 41 A HN -0.801 7.238 8.150 0.008 0.115 0.493 42 R N 0.274 120.774 120.500 0.000 0.000 2.537 42 R HA 0.059 4.396 4.340 -0.006 0.000 0.280 42 R C -0.629 175.664 176.300 -0.012 0.000 1.058 42 R CA -1.508 54.589 56.100 -0.006 0.000 1.057 42 R CB -0.504 29.792 30.300 -0.005 0.000 0.973 42 R HN 0.415 8.687 8.270 0.004 0.000 0.438 43 P HA -0.279 4.129 4.420 -0.020 0.000 0.216 43 P C 0.889 178.174 177.300 -0.026 0.000 1.150 43 P CA 3.042 66.130 63.100 -0.020 0.000 0.843 43 P CB 0.041 31.729 31.700 -0.019 0.000 0.787 44 D N -4.424 115.960 120.400 -0.026 0.000 2.123 44 D HA -0.266 4.351 4.640 -0.038 0.000 0.196 44 D C 2.206 178.478 176.300 -0.047 0.000 0.992 44 D CA 3.633 57.613 54.000 -0.034 0.000 0.833 44 D CB -0.561 40.224 40.800 -0.025 0.000 0.954 44 D HN 0.403 8.742 8.370 -0.020 0.019 0.455 45 I N -0.270 120.279 120.570 -0.035 0.000 2.233 45 I HA -0.367 3.773 4.170 -0.049 0.000 0.243 45 I C 1.734 177.827 176.117 -0.040 0.000 1.093 45 I CA 1.622 62.899 61.300 -0.037 0.000 1.380 45 I CB -0.790 37.199 38.000 -0.019 0.000 1.067 45 I HN -0.552 7.551 8.210 -0.025 0.091 0.413 46 K N -0.288 120.096 120.400 -0.026 0.000 2.002 46 K HA -0.399 3.915 4.320 -0.010 0.000 0.209 46 K C 2.167 178.757 176.600 -0.018 0.000 1.048 46 K CA 4.418 60.695 56.287 -0.017 0.000 0.930 46 K CB -0.277 32.215 32.500 -0.013 0.000 0.714 46 K HN 0.232 8.469 8.250 -0.022 0.000 0.438 47 E N -1.284 118.900 120.200 -0.026 0.000 2.110 47 E HA -0.347 4.008 4.350 0.008 0.000 0.193 47 E C 2.082 178.665 176.600 -0.028 0.000 0.988 47 E CA 2.910 59.300 56.400 -0.017 0.000 0.804 47 E CB -0.102 29.578 29.700 -0.033 0.000 0.745 47 E HN 0.150 8.384 8.360 -0.030 0.108 0.458 48 D N -0.051 120.279 120.400 -0.117 0.000 2.084 48 D HA -0.213 4.193 4.640 -0.389 0.000 0.194 48 D C 2.266 178.357 176.300 -0.348 0.000 0.990 48 D CA 3.161 56.965 54.000 -0.327 0.000 0.826 48 D CB -0.003 40.600 40.800 -0.328 0.000 0.971 48 D HN -0.747 7.551 8.370 -0.098 0.013 0.453 49 I N -0.280 120.203 120.570 -0.145 0.000 2.163 49 I HA -0.589 3.565 4.170 -0.026 0.000 0.240 49 I C 2.049 178.194 176.117 0.046 0.000 1.081 49 I CA 4.491 65.771 61.300 -0.033 0.000 1.353 49 I CB 0.007 38.007 38.000 0.001 0.000 1.054 49 I HN -0.157 7.987 8.210 -0.111 0.000 0.407 50 E N -0.727 119.506 120.200 0.054 0.000 2.085 50 E HA -0.462 3.939 4.350 0.085 0.000 0.194 50 E C 2.400 179.100 176.600 0.166 0.000 0.994 50 E CA 3.378 59.835 56.400 0.094 0.000 0.801 50 E CB -0.209 29.536 29.700 0.075 0.000 0.743 50 E HN 0.337 8.712 8.360 0.024 0.000 0.453 51 Y N 1.014 121.348 120.300 0.057 0.000 2.133 51 Y HA -0.393 4.217 4.550 0.099 0.000 0.287 51 Y C 1.767 177.818 175.900 0.251 0.000 1.134 51 Y CA 2.804 60.981 58.100 0.128 0.000 1.133 51 Y CB -0.033 38.502 38.460 0.125 0.000 0.987 51 Y HN -0.444 7.971 8.280 0.224 0.000 0.502 52 Y N -1.646 118.557 120.300 -0.162 0.000 2.165 52 Y HA -0.457 3.806 4.550 -0.478 0.000 0.286 52 Y C 2.527 178.335 175.900 -0.153 0.000 1.155 52 Y CA 1.632 59.583 58.100 -0.249 0.000 1.164 52 Y CB -1.008 37.399 38.460 -0.089 0.000 0.978 52 Y HN -0.114 8.323 8.280 0.262 0.000 0.513 53 A N -1.618 121.272 122.820 0.116 0.000 1.873 53 A HA -0.246 4.114 4.320 0.067 0.000 0.215 53 A C 2.082 179.689 177.584 0.037 0.000 1.186 53 A CA 2.558 54.639 52.037 0.073 0.000 0.616 53 A CB -0.648 18.405 19.000 0.089 0.000 0.823 53 A HN 0.641 8.774 8.150 0.148 0.107 0.442 54 R N -0.459 120.070 120.500 0.048 0.000 2.091 54 R HA -0.259 4.114 4.340 0.055 0.000 0.238 54 R C 2.459 178.763 176.300 0.005 0.000 1.136 54 R CA 2.243 58.373 56.100 0.050 0.000 0.959 54 R CB -0.393 29.971 30.300 0.107 0.000 0.856 54 R HN -0.262 8.053 8.270 0.076 0.000 0.437 55 L N -4.059 117.117 121.223 -0.079 0.000 2.141 55 L HA -0.094 4.220 4.340 -0.044 0.000 0.209 55 L C 1.850 178.671 176.870 -0.082 0.000 1.094 55 L CA 2.874 57.646 54.840 -0.114 0.000 0.763 55 L CB -0.560 41.324 42.059 -0.292 0.000 0.908 55 L HN -0.099 8.047 8.230 -0.139 0.000 0.437 56 S N -2.204 113.451 115.700 -0.076 0.000 2.561 56 S HA -0.077 4.357 4.470 -0.060 0.000 0.225 56 S C 0.402 174.993 174.600 -0.015 0.000 0.977 56 S CA 1.422 59.593 58.200 -0.048 0.000 0.926 56 S CB 0.557 63.734 63.200 -0.038 0.000 0.769 56 S HN -0.694 7.463 8.310 -0.080 0.105 0.533 57 G N -0.177 108.622 108.800 -0.002 0.000 2.160 57 G HA2 -0.262 3.703 3.960 0.009 0.000 0.244 57 G HA3 -0.262 3.767 3.960 0.020 -0.057 0.244 57 G C -0.136 174.779 174.900 0.025 0.000 1.022 57 G CA 0.125 45.233 45.100 0.013 0.000 0.741 57 G HN -0.536 7.544 8.290 -0.006 0.207 0.508 58 I N 1.876 122.466 120.570 0.033 0.000 2.312 58 I HA 0.264 4.461 4.170 0.044 0.000 0.291 58 I C -2.173 173.980 176.117 0.060 0.000 1.031 58 I CA -2.727 58.602 61.300 0.048 0.000 1.293 58 I CB 0.808 38.844 38.000 0.060 0.000 1.403 58 I HN 0.178 8.276 8.210 0.028 0.129 0.484 59 P HA 0.029 4.494 4.420 0.074 0.000 0.271 59 P C -1.865 175.495 177.300 0.101 0.000 1.226 59 P CA -0.216 62.930 63.100 0.075 0.000 0.765 59 P CB -0.025 31.714 31.700 0.065 0.000 0.835 60 V N 2.879 122.861 119.914 0.114 0.000 2.532 60 V HA 0.699 5.116 4.120 0.136 -0.215 0.295 60 V C -0.559 175.656 176.094 0.201 0.000 1.041 60 V CA -1.822 60.558 62.300 0.134 0.000 0.926 60 V CB 1.566 33.448 31.823 0.098 0.000 0.992 60 V HN 0.015 8.266 8.190 0.103 0.000 0.457 61 Y N 7.192 127.536 120.300 0.073 0.000 2.376 61 Y HA 0.249 4.836 4.550 0.063 0.000 0.340 61 Y C -2.198 173.750 175.900 0.081 0.000 0.965 61 Y CA -2.102 56.046 58.100 0.081 0.000 1.078 61 Y CB 3.866 42.398 38.460 0.120 0.000 1.193 61 Y HN 1.045 9.364 8.280 0.243 0.107 0.452 62 E N 7.909 127.744 120.200 -0.609 0.000 2.194 62 E HA 0.122 4.469 4.350 -0.266 -0.156 0.284 62 E C -1.035 175.061 176.600 -0.839 0.000 1.035 62 E CA -0.798 55.289 56.400 -0.520 0.000 0.836 62 E CB -0.071 29.438 29.700 -0.319 0.000 1.070 62 E HN 0.188 8.232 8.360 -0.527 0.000 0.401 63 F N 5.471 125.074 119.950 -0.579 0.000 2.543 63 F HA -0.055 4.024 4.527 -0.746 0.000 0.375 63 F C 0.483 176.038 175.800 -0.408 0.000 1.075 63 F CA -0.387 57.301 58.000 -0.520 0.000 1.225 63 F CB 1.610 40.466 39.000 -0.240 0.000 1.099 63 F HN 0.707 8.830 8.300 -0.097 0.119 0.561 64 E N 6.455 126.034 120.200 -1.034 0.000 2.467 64 E HA -0.039 3.972 4.350 -0.565 0.000 0.321 64 E C -0.653 175.282 176.600 -1.108 0.000 1.388 64 E CA -0.628 55.272 56.400 -0.833 0.000 1.508 64 E CB -1.932 27.454 29.700 -0.522 0.000 1.250 64 E HN 0.404 8.191 8.360 -0.954 0.000 0.500 65 G N 0.924 109.089 108.800 -1.058 0.000 2.325 65 G HA2 0.059 3.566 3.960 -0.841 0.000 0.295 65 G HA3 0.059 3.786 3.960 -0.396 -0.004 0.295 65 G C -2.157 172.636 174.900 -0.177 0.000 1.274 65 G CA 0.424 45.128 45.100 -0.659 0.000 0.857 65 G HN -0.107 7.624 8.290 -0.813 0.071 0.499 66 T N -0.379 114.205 114.554 0.050 0.000 2.897 66 T HA 0.506 4.909 4.350 0.087 0.000 0.278 66 T C 1.211 176.054 174.700 0.238 0.000 0.981 66 T CA -2.327 59.846 62.100 0.123 0.000 0.973 66 T CB 2.183 71.086 68.868 0.059 0.000 1.092 66 T HN 0.321 8.965 8.240 0.043 -0.379 0.543 67 S N 4.824 120.608 115.700 0.141 0.000 2.399 67 S HA -0.204 4.416 4.470 0.100 -0.090 0.231 67 S C 1.685 176.335 174.600 0.083 0.000 1.022 67 S CA 3.130 61.389 58.200 0.100 0.000 0.983 67 S CB -0.214 63.021 63.200 0.059 0.000 0.803 67 S HN 0.521 8.890 8.310 0.097 0.000 0.480 68 V N 2.808 122.772 119.914 0.083 0.000 2.295 68 V HA -0.420 3.727 4.120 0.045 0.000 0.246 68 V C 1.759 177.903 176.094 0.084 0.000 1.049 68 V CA 4.447 66.786 62.300 0.064 0.000 1.024 68 V CB -0.547 31.306 31.823 0.050 0.000 0.648 68 V HN -0.574 7.647 8.190 0.082 0.019 0.447 69 E N -0.665 119.621 120.200 0.143 0.000 2.077 69 E HA -0.298 4.134 4.350 0.136 0.000 0.193 69 E C 2.631 179.347 176.600 0.193 0.000 0.989 69 E CA 3.166 59.684 56.400 0.197 0.000 0.800 69 E CB -0.538 29.323 29.700 0.269 0.000 0.746 69 E HN -0.069 8.384 8.360 0.155 0.000 0.452 70 L N -0.105 121.210 121.223 0.152 0.000 2.017 70 L HA -0.337 3.737 4.340 -0.443 0.000 0.208 70 L C 1.781 178.595 176.870 -0.094 0.000 1.073 70 L CA 3.140 57.857 54.840 -0.206 0.000 0.745 70 L CB -0.424 41.424 42.059 -0.351 0.000 0.894 70 L HN 0.013 8.331 8.230 0.263 0.069 0.432 71 G N -3.188 105.597 108.800 -0.025 0.000 2.440 71 G HA2 -0.405 3.625 3.960 0.000 0.000 0.218 71 G HA3 -0.405 3.539 3.960 -0.027 0.000 0.218 71 G C 1.210 176.105 174.900 -0.008 0.000 1.154 71 G CA 2.645 47.736 45.100 -0.015 0.000 0.767 71 G HN 0.597 8.777 8.290 0.006 0.113 0.552 72 T N 4.152 118.714 114.554 0.014 0.000 2.788 72 T HA -0.315 4.039 4.350 0.007 0.000 0.268 72 T C 1.776 176.491 174.700 0.025 0.000 1.044 72 T CA 3.982 66.095 62.100 0.022 0.000 1.139 72 T CB -0.305 68.588 68.868 0.042 0.000 0.867 72 T HN -0.248 8.011 8.240 0.030 0.000 0.454 73 L N 0.564 121.808 121.223 0.035 0.000 2.027 73 L HA -0.203 4.175 4.340 0.063 0.000 0.206 73 L C 1.248 178.116 176.870 -0.004 0.000 1.074 73 L CA 2.562 57.428 54.840 0.042 0.000 0.745 73 L CB -0.050 42.059 42.059 0.084 0.000 0.898 73 L HN -0.287 7.865 8.230 0.037 0.100 0.433 74 L N -5.241 115.960 121.223 -0.037 0.000 2.095 74 L HA -0.157 4.147 4.340 -0.060 0.000 0.204 74 L C 1.209 178.060 176.870 -0.032 0.000 1.080 74 L CA 1.325 56.133 54.840 -0.052 0.000 0.759 74 L CB 0.704 42.718 42.059 -0.074 0.000 0.914 74 L HN -0.120 8.081 8.230 -0.048 0.000 0.439 75 G N -3.462 105.325 108.800 -0.022 0.000 2.186 75 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.130 75 G HA3 -0.241 3.711 3.960 -0.014 0.000 0.130 75 G C -1.134 173.758 174.900 -0.013 0.000 1.031 75 G CA -0.588 44.503 45.100 -0.016 0.000 0.697 75 G HN -0.200 7.973 8.290 -0.023 0.104 0.494 76 R N 0.947 121.440 120.500 -0.012 0.000 2.287 76 R HA 0.526 4.878 4.340 0.021 0.000 0.316 76 R C -1.402 174.889 176.300 -0.014 0.000 1.050 76 R CA -3.844 52.261 56.100 0.008 0.000 0.983 76 R CB 0.831 31.143 30.300 0.020 0.000 1.140 76 R HN -0.153 8.005 8.270 -0.017 0.102 0.528 77 P HA 0.259 4.605 4.420 -0.123 0.000 0.246 77 P C -1.541 175.519 177.300 -0.401 0.000 1.686 77 P CA 0.161 63.139 63.100 -0.204 0.000 0.867 77 P CB -0.986 30.569 31.700 -0.242 0.000 1.733 78 H N -0.212 118.857 119.070 -0.001 0.000 2.885 78 H HA 0.151 4.708 4.556 0.002 0.000 0.237 78 H C -1.074 174.254 175.328 -0.000 0.000 1.229 78 H CA -0.553 55.494 56.048 -0.001 0.000 0.947 78 H CB 0.959 30.719 29.762 -0.003 0.000 2.223 78 H HN -0.180 7.991 8.280 0.025 0.124 0.628 79 T N -3.325 111.272 114.554 0.073 0.000 3.177 79 T HA -0.533 3.972 4.350 0.038 -0.132 0.439 79 T C -1.197 173.531 174.700 0.048 0.000 0.771 79 T CA 0.784 62.916 62.100 0.053 0.000 2.254 79 T CB -1.667 67.232 68.868 0.052 0.000 1.667 79 T HN -0.152 8.107 8.240 0.031 0.000 0.619 80 V N 2.443 122.375 119.914 0.029 0.000 2.485 80 V HA -0.240 3.891 4.120 0.020 0.000 0.287 80 V C -0.701 175.393 176.094 0.000 0.000 1.022 80 V CA 0.175 62.481 62.300 0.009 0.000 1.067 80 V CB 0.886 32.699 31.823 -0.017 0.000 0.967 80 V HN 0.153 8.356 8.190 0.022 0.000 0.479 81 S N 9.229 124.932 115.700 0.006 0.000 2.406 81 S HA -0.012 4.473 4.470 0.025 0.000 0.224 81 S C -1.133 173.470 174.600 0.005 0.000 1.030 81 S CA 1.634 59.841 58.200 0.012 0.000 0.958 81 S CB 0.603 63.809 63.200 0.011 0.000 0.811 81 S HN 0.121 8.435 8.310 0.007 0.000 0.489 82 A N -2.344 120.470 122.820 -0.010 0.000 2.549 82 A HA 0.718 5.155 4.320 -0.002 -0.118 0.297 82 A C -2.858 174.706 177.584 -0.033 0.000 1.061 82 A CA -0.907 51.124 52.037 -0.011 0.000 0.690 82 A CB 3.143 22.142 19.000 -0.002 0.000 1.287 82 A HN -0.204 7.938 8.150 -0.014 0.000 0.402 83 L N -3.378 117.826 121.223 -0.031 0.000 2.431 83 L HA 1.002 5.443 4.340 -0.085 -0.153 0.266 83 L C -2.380 174.456 176.870 -0.057 0.000 0.978 83 L CA -1.334 53.470 54.840 -0.060 0.000 0.822 83 L CB 3.830 45.851 42.059 -0.063 0.000 1.310 83 L HN 0.878 9.106 8.230 -0.003 0.000 0.409 84 A N 2.103 124.848 122.820 -0.125 0.000 2.258 84 A HA 0.518 4.895 4.320 -0.056 -0.090 0.316 84 A C -1.081 176.434 177.584 -0.115 0.000 1.279 84 A CA -1.809 50.150 52.037 -0.131 0.000 0.876 84 A CB 1.553 20.389 19.000 -0.274 0.000 1.170 84 A HN 1.037 8.965 8.150 -0.169 0.120 0.520 85 V N 7.647 127.531 119.914 -0.051 0.000 2.149 85 V HA 0.022 4.100 4.120 -0.070 0.000 0.245 85 V C -0.346 175.732 176.094 -0.026 0.000 1.349 85 V CA -1.492 60.779 62.300 -0.047 0.000 1.289 85 V CB -2.707 29.096 31.823 -0.033 0.000 1.401 85 V HN 0.841 8.930 8.190 -0.016 0.092 0.501 86 V N 7.963 127.859 119.914 -0.031 0.000 2.307 86 V HA -0.282 3.869 4.120 0.053 0.000 0.245 86 V C 0.407 176.512 176.094 0.019 0.000 1.045 86 V CA 2.666 64.981 62.300 0.026 0.000 1.024 86 V CB -0.029 31.838 31.823 0.073 0.000 0.651 86 V HN -0.201 7.912 8.190 -0.068 0.036 0.449 87 D N -2.984 117.414 120.400 -0.004 0.000 2.440 87 D HA 0.425 5.061 4.640 -0.007 0.000 0.252 87 D C -1.810 174.468 176.300 -0.036 0.000 1.180 87 D CA -2.071 51.922 54.000 -0.012 0.000 0.894 87 D CB 1.198 41.994 40.800 -0.006 0.000 1.111 87 D HN -0.467 7.893 8.370 -0.017 0.000 0.544 88 P HA -0.058 4.313 4.420 -0.082 0.000 0.218 88 P C 0.761 178.017 177.300 -0.073 0.000 1.152 88 P CA 0.860 63.919 63.100 -0.067 0.000 0.826 88 P CB 0.711 32.373 31.700 -0.063 0.000 0.790 89 G N -2.729 106.038 108.800 -0.054 0.000 2.565 89 G HA2 -0.534 3.613 3.960 -0.057 0.000 0.295 89 G HA3 -0.534 3.403 3.960 -0.040 0.000 0.295 89 G C 0.876 175.739 174.900 -0.062 0.000 1.165 89 G CA 1.088 46.157 45.100 -0.053 0.000 0.977 89 G HN -0.385 7.880 8.290 -0.042 0.000 0.546 90 E N 4.107 124.262 120.200 -0.075 0.000 2.150 90 E HA -0.174 4.139 4.350 -0.061 0.000 0.193 90 E C 0.852 177.385 176.600 -0.112 0.000 0.985 90 E CA 1.004 57.354 56.400 -0.083 0.000 0.814 90 E CB 0.100 29.747 29.700 -0.088 0.000 0.752 90 E HN 0.271 8.585 8.360 -0.077 0.000 0.466 91 S N -0.110 115.505 115.700 -0.142 0.000 2.546 91 S HA -0.233 4.268 4.470 -0.225 -0.166 0.290 91 S C 0.776 175.304 174.600 -0.120 0.000 1.290 91 S CA 0.949 59.046 58.200 -0.173 0.000 1.069 91 S CB 0.362 63.448 63.200 -0.190 0.000 0.846 91 S HN -0.671 7.531 8.310 -0.134 0.028 0.495 92 R N 7.084 127.516 120.500 -0.113 0.000 2.702 92 R HA 0.276 4.576 4.340 -0.066 0.000 0.314 92 R C 0.423 176.674 176.300 -0.082 0.000 1.152 92 R CA -3.186 52.868 56.100 -0.077 0.000 1.097 92 R CB -1.645 28.624 30.300 -0.051 0.000 1.343 92 R HN 1.069 9.747 8.270 -0.138 -0.491 0.575 93 I N 2.348 122.853 120.570 -0.109 0.000 2.454 93 I HA -0.337 3.772 4.170 -0.103 0.000 0.254 93 I C 0.117 176.172 176.117 -0.103 0.000 1.156 93 I CA 1.995 63.226 61.300 -0.115 0.000 1.433 93 I CB -0.006 37.898 38.000 -0.160 0.000 1.082 93 I HN -0.615 7.420 8.210 -0.127 0.098 0.432 94 L N -4.810 116.367 121.223 -0.075 0.000 2.450 94 L HA -0.213 4.098 4.340 -0.047 0.000 0.224 94 L C 0.945 177.778 176.870 -0.061 0.000 1.149 94 L CA 1.853 56.660 54.840 -0.054 0.000 0.816 94 L CB -2.032 40.009 42.059 -0.031 0.000 0.932 94 L HN -0.357 7.790 8.230 -0.073 0.039 0.449 95 A N -1.254 121.525 122.820 -0.069 0.000 1.933 95 A HA -0.253 4.045 4.320 -0.037 0.000 0.218 95 A C 2.355 179.887 177.584 -0.087 0.000 1.175 95 A CA 2.621 54.623 52.037 -0.057 0.000 0.628 95 A CB -0.484 18.491 19.000 -0.042 0.000 0.814 95 A HN 0.003 7.920 8.150 -0.072 0.190 0.444 96 L N -5.169 115.948 121.223 -0.178 0.000 2.217 96 L HA -0.182 4.046 4.340 -0.186 0.000 0.211 96 L C 0.783 177.474 176.870 -0.300 0.000 1.107 96 L CA 1.231 55.871 54.840 -0.333 0.000 0.783 96 L CB 0.235 41.870 42.059 -0.706 0.000 0.919 96 L HN -0.698 7.411 8.230 -0.179 0.014 0.442 97 G N -4.335 104.351 108.800 -0.191 0.000 5.001 97 G HA2 0.240 4.250 3.960 0.083 0.000 0.304 97 G HA3 0.240 4.268 3.960 0.113 0.000 0.304 97 G C -0.964 173.955 174.900 0.032 0.000 1.400 97 G CA -0.263 44.847 45.100 0.017 0.000 1.029 97 G HN -0.851 7.190 8.290 -0.185 0.137 0.584 98 G N -0.174 108.636 108.800 0.017 0.000 4.890 98 G HA2 -0.042 4.000 3.960 0.008 0.000 0.225 98 G HA3 -0.042 3.937 3.960 0.032 0.000 0.225 98 G C -1.681 173.227 174.900 0.013 0.000 2.100 98 G CA 0.664 45.774 45.100 0.018 0.000 0.773 98 G HN -0.560 7.733 8.290 0.005 0.000 0.279 99 K N -0.452 119.960 120.400 0.021 0.000 2.575 99 K HA 0.167 4.497 4.320 0.017 0.000 0.255 99 K C -1.890 174.727 176.600 0.028 0.000 0.953 99 K CA 0.197 56.495 56.287 0.019 0.000 0.840 99 K CB 1.683 34.188 32.500 0.009 0.000 1.303 99 K HN -0.384 7.886 8.250 0.033 0.000 0.438 100 E N 0.000 120.216 120.200 0.026 0.000 2.725 100 E HA 0.000 4.368 4.350 0.030 0.000 0.291 100 E CA 0.000 56.417 56.400 0.029 0.000 0.976 100 E CB 0.000 29.721 29.700 0.035 0.000 0.812 100 E HN 0.000 8.373 8.360 0.022 0.000 0.440