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 1wgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYSV TVKWGKEKFE GVELNTDEPP MVFKAQLFAL TGVQPARQKV DATA SEQUENCE MVKGGTLKDD DWGNIKMKNG MTVLMMGSAD ALPEEPSAKT SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 0.082 115.788 115.700 0.011 0.000 2.579 2 S HA 0.196 4.669 4.470 0.006 0.000 0.272 2 S C -0.518 174.085 174.600 0.004 0.000 1.141 2 S CA -0.394 57.810 58.200 0.006 0.000 0.843 2 S CB 1.110 64.313 63.200 0.005 0.000 1.122 2 S HN -0.013 8.305 8.310 0.012 0.000 0.468 3 S N 1.236 116.936 115.700 0.000 0.000 3.465 3 S HA -0.181 4.285 4.470 -0.005 0.000 0.849 3 S C -1.142 173.456 174.600 -0.004 0.000 1.200 3 S CA 0.679 58.877 58.200 -0.003 0.000 0.947 3 S CB 0.577 63.776 63.200 -0.001 0.000 0.609 3 S HN 0.339 8.649 8.310 -0.001 0.000 0.300 4 G N 0.697 109.492 108.800 -0.009 0.000 2.576 4 G HA2 -0.102 3.851 3.960 -0.013 0.000 0.686 4 G HA3 -0.102 3.853 3.960 -0.008 0.000 0.686 4 G C -1.647 173.238 174.900 -0.025 0.000 1.242 4 G CA -0.500 44.592 45.100 -0.013 0.000 0.819 4 G HN 0.002 8.285 8.290 -0.011 0.000 0.655 5 S N 1.278 116.957 115.700 -0.034 0.000 2.652 5 S HA 0.160 4.596 4.470 -0.057 0.000 0.252 5 S C -0.967 173.588 174.600 -0.075 0.000 1.219 5 S CA 0.175 58.342 58.200 -0.055 0.000 1.151 5 S CB -0.137 63.030 63.200 -0.054 0.000 1.080 5 S HN 0.287 8.579 8.310 -0.030 0.000 0.481 6 S N 5.900 121.546 115.700 -0.091 0.000 2.705 6 S HA 0.087 4.444 4.470 -0.188 0.000 0.163 6 S C -2.209 172.324 174.600 -0.111 0.000 0.785 6 S CA 0.638 58.770 58.200 -0.114 0.000 0.990 6 S CB 0.627 63.800 63.200 -0.046 0.000 1.526 6 S HN 0.025 8.287 8.310 -0.080 0.000 0.434 7 G N 2.716 111.384 108.800 -0.221 0.000 2.723 7 G HA2 0.547 4.607 3.960 -0.025 0.000 0.295 7 G HA3 0.547 4.451 3.960 -0.094 0.000 0.295 7 G C -1.997 172.738 174.900 -0.273 0.000 1.464 7 G CA 0.239 45.257 45.100 -0.138 0.000 1.012 7 G HN -0.098 7.997 8.290 -0.325 0.000 0.522 8 Y N 2.688 122.923 120.300 -0.107 0.000 2.602 8 Y HA 0.295 4.800 4.550 -0.075 0.000 0.330 8 Y C -1.021 174.853 175.900 -0.044 0.000 1.114 8 Y CA -1.793 56.249 58.100 -0.097 0.000 1.182 8 Y CB 4.530 42.888 38.460 -0.170 0.000 1.305 8 Y HN 0.590 8.875 8.280 0.182 0.105 0.502 9 S N 0.858 116.647 115.700 0.149 0.000 2.659 9 S HA 0.687 5.401 4.470 0.136 -0.163 0.312 9 S C -1.462 173.213 174.600 0.124 0.000 1.114 9 S CA -1.247 57.025 58.200 0.121 0.000 1.063 9 S CB 1.662 64.912 63.200 0.083 0.000 0.996 9 S HN 0.114 8.527 8.310 0.171 0.000 0.478 10 V N 0.459 120.463 119.914 0.150 0.000 3.155 10 V HA 0.598 4.786 4.120 0.114 0.000 0.313 10 V C -1.935 174.278 176.094 0.198 0.000 1.162 10 V CA -3.317 59.073 62.300 0.149 0.000 1.048 10 V CB 2.776 34.666 31.823 0.111 0.000 1.092 10 V HN -0.244 8.063 8.190 0.196 0.000 0.447 11 T N 3.745 118.411 114.554 0.186 0.000 2.770 11 T HA 0.317 4.889 4.350 0.211 -0.095 0.283 11 T C -1.358 173.485 174.700 0.238 0.000 0.988 11 T CA 0.225 62.443 62.100 0.198 0.000 0.957 11 T CB 1.377 70.333 68.868 0.147 0.000 0.930 11 T HN -0.276 8.060 8.240 0.159 0.000 0.443 12 V N 8.891 128.973 119.914 0.280 0.000 2.461 12 V HA 0.283 4.737 4.120 0.264 -0.176 0.275 12 V C -1.668 174.646 176.094 0.367 0.000 1.047 12 V CA -0.871 61.602 62.300 0.288 0.000 0.955 12 V CB 0.560 32.479 31.823 0.160 0.000 0.988 12 V HN 0.525 8.891 8.190 0.292 0.000 0.471 13 K N 6.758 127.341 120.400 0.304 0.000 2.367 13 K HA 0.331 4.822 4.320 0.286 0.000 0.263 13 K C -2.277 174.553 176.600 0.383 0.000 1.000 13 K CA -1.033 55.427 56.287 0.288 0.000 0.891 13 K CB 2.493 35.102 32.500 0.181 0.000 1.117 13 K HN 0.953 9.259 8.250 0.256 0.098 0.443 14 W N 9.031 130.450 121.300 0.198 0.000 2.443 14 W HA 0.322 5.062 4.660 0.132 0.000 0.303 14 W C -0.708 175.869 176.519 0.097 0.000 0.991 14 W CA -2.114 55.339 57.345 0.179 0.000 1.522 14 W CB 1.390 31.047 29.460 0.327 0.000 1.315 14 W HN -0.004 8.448 8.180 0.453 0.000 0.419 15 G N 7.491 116.276 108.800 -0.025 0.000 2.660 15 G HA2 -0.679 3.234 3.960 -0.079 0.000 0.338 15 G HA3 -0.679 3.100 3.960 -0.303 0.000 0.338 15 G C -0.392 174.422 174.900 -0.144 0.000 1.336 15 G CA 1.588 46.593 45.100 -0.158 0.000 0.990 15 G HN -0.132 8.215 8.290 0.095 0.000 0.537 16 K N 2.867 123.138 120.400 -0.214 0.000 2.103 16 K HA -0.237 4.013 4.320 -0.117 0.000 0.207 16 K C 0.409 176.912 176.600 -0.162 0.000 1.048 16 K CA 1.897 58.084 56.287 -0.165 0.000 0.930 16 K CB -0.116 32.281 32.500 -0.172 0.000 0.716 16 K HN 0.157 8.238 8.250 -0.282 0.000 0.444 17 E N -1.433 118.649 120.200 -0.198 0.000 2.398 17 E HA 0.024 4.235 4.350 -0.231 0.000 0.263 17 E C -1.211 175.264 176.600 -0.208 0.000 1.046 17 E CA -0.064 56.228 56.400 -0.180 0.000 0.908 17 E CB 0.941 30.702 29.700 0.101 0.000 0.963 17 E HN -0.361 7.805 8.360 -0.309 0.009 0.431 18 K N 1.574 121.659 120.400 -0.525 0.000 2.498 18 K HA 0.246 4.500 4.320 -0.110 0.000 0.254 18 K C -1.295 174.893 176.600 -0.688 0.000 0.933 18 K CA -0.736 55.330 56.287 -0.368 0.000 0.806 18 K CB 3.048 35.456 32.500 -0.153 0.000 1.301 18 K HN 0.005 7.841 8.250 -0.690 0.000 0.432 19 F N 4.398 124.410 119.950 0.104 0.000 2.612 19 F HA 0.273 4.845 4.527 0.076 0.000 0.332 19 F C -1.659 174.190 175.800 0.083 0.000 1.167 19 F CA -0.649 57.403 58.000 0.086 0.000 0.970 19 F CB 2.929 41.977 39.000 0.080 0.000 1.234 19 F HN 0.667 9.097 8.300 0.217 0.000 0.453 20 E N 3.172 123.490 120.200 0.197 0.000 2.165 20 E HA 0.196 4.646 4.350 0.166 0.000 0.266 20 E C 0.312 176.994 176.600 0.136 0.000 0.889 20 E CA -0.698 55.790 56.400 0.148 0.000 0.756 20 E CB 1.358 31.114 29.700 0.093 0.000 1.131 20 E HN 0.319 8.773 8.360 0.156 0.000 0.411 21 G N 4.474 113.356 108.800 0.136 0.000 2.427 21 G HA2 -0.381 3.640 3.960 0.102 0.000 0.193 21 G HA3 -0.381 3.637 3.960 0.096 0.000 0.193 21 G C -1.068 173.907 174.900 0.125 0.000 1.086 21 G CA -0.155 45.014 45.100 0.114 0.000 0.818 21 G HN 0.388 8.767 8.290 0.147 0.000 0.490 22 V N 0.163 120.170 119.914 0.156 0.000 2.644 22 V HA 0.042 4.231 4.120 0.114 0.000 0.295 22 V C -0.515 175.685 176.094 0.177 0.000 1.053 22 V CA -0.723 61.672 62.300 0.158 0.000 0.987 22 V CB 1.563 33.495 31.823 0.181 0.000 1.006 22 V HN -0.642 7.655 8.190 0.177 0.000 0.472 23 E N 3.550 123.842 120.200 0.154 0.000 2.044 23 E HA 0.109 4.538 4.350 0.131 0.000 0.282 23 E C -1.300 175.448 176.600 0.246 0.000 1.031 23 E CA -0.349 56.142 56.400 0.152 0.000 0.824 23 E CB 0.258 30.015 29.700 0.095 0.000 1.076 23 E HN 0.169 8.597 8.360 0.114 0.000 0.395 24 L N 4.657 126.024 121.223 0.240 0.000 2.342 24 L HA 0.466 5.074 4.340 0.447 0.000 0.271 24 L C -2.876 174.063 176.870 0.115 0.000 1.008 24 L CA -1.354 53.637 54.840 0.251 0.000 0.818 24 L CB 3.482 45.565 42.059 0.039 0.000 1.296 24 L HN 0.310 8.645 8.230 0.176 0.000 0.427 25 N N 0.913 119.668 118.700 0.092 0.000 2.229 25 N HA 0.359 5.208 4.740 0.028 -0.092 0.298 25 N C -0.896 174.500 175.510 -0.190 0.000 1.114 25 N CA -1.261 51.798 53.050 0.015 0.000 0.776 25 N CB 3.449 41.974 38.487 0.063 0.000 1.501 25 N HN -0.041 8.450 8.380 0.185 0.000 0.474 26 T N -5.331 109.063 114.554 -0.267 0.000 3.018 26 T HA 0.106 3.657 4.350 -1.331 0.000 0.246 26 T C 0.510 175.030 174.700 -0.299 0.000 1.026 26 T CA 0.821 62.538 62.100 -0.639 0.000 1.081 26 T CB 1.225 69.762 68.868 -0.552 0.000 0.970 26 T HN 0.082 8.270 8.240 -0.088 0.000 0.475 27 D N 0.815 121.151 120.400 -0.108 0.000 2.221 27 D HA -0.234 4.385 4.640 -0.035 0.000 0.204 27 D C -0.166 176.151 176.300 0.028 0.000 0.982 27 D CA 2.418 56.400 54.000 -0.030 0.000 0.857 27 D CB 0.354 41.147 40.800 -0.011 0.000 0.934 27 D HN -0.656 7.667 8.370 -0.078 0.000 0.475 28 E N -2.253 117.986 120.200 0.066 0.000 2.446 28 E HA 0.425 4.848 4.350 0.122 0.000 0.251 28 E C -2.091 174.710 176.600 0.334 0.000 1.087 28 E CA -3.198 53.295 56.400 0.156 0.000 0.937 28 E CB -1.045 28.743 29.700 0.146 0.000 1.254 28 E HN -0.176 8.175 8.360 0.033 0.028 0.479 29 P HA 0.301 4.931 4.420 0.351 0.000 0.276 29 P C -0.954 176.552 177.300 0.344 0.000 1.261 29 P CA -1.914 61.358 63.100 0.288 0.000 0.800 29 P CB -0.843 30.924 31.700 0.112 0.000 1.066 30 P HA 0.027 4.323 4.420 -0.208 0.000 0.233 30 P C 0.706 177.953 177.300 -0.089 0.000 1.167 30 P CA 1.602 64.419 63.100 -0.471 0.000 0.770 30 P CB -0.033 30.950 31.700 -1.195 0.000 0.837 31 M N -3.029 116.547 119.600 -0.040 0.000 2.296 31 M HA -0.317 4.131 4.480 -0.054 0.000 0.265 31 M C 1.613 177.943 176.300 0.050 0.000 1.064 31 M CA 3.398 58.690 55.300 -0.013 0.000 1.109 31 M CB -0.649 31.943 32.600 -0.015 0.000 1.396 31 M HN -0.224 7.994 8.290 -0.039 0.048 0.430 32 V N -0.274 119.716 119.914 0.126 0.000 2.244 32 V HA -0.455 3.721 4.120 0.094 0.000 0.244 32 V C 1.280 177.478 176.094 0.174 0.000 1.042 32 V CA 4.355 66.743 62.300 0.147 0.000 1.006 32 V CB -0.489 31.445 31.823 0.185 0.000 0.641 32 V HN -0.666 7.602 8.190 0.160 0.019 0.446 33 F N -0.431 119.589 119.950 0.117 0.000 2.184 33 F HA -0.406 4.182 4.527 0.100 0.000 0.301 33 F C 1.478 177.289 175.800 0.018 0.000 1.076 33 F CA 2.970 61.035 58.000 0.107 0.000 1.295 33 F CB -0.135 38.999 39.000 0.223 0.000 1.026 33 F HN -0.379 8.210 8.300 0.483 0.000 0.494 34 K N -3.410 116.971 120.400 -0.031 0.000 2.243 34 K HA -0.268 3.859 4.320 -0.322 0.000 0.201 34 K C 1.417 177.934 176.600 -0.139 0.000 1.051 34 K CA 2.145 58.330 56.287 -0.170 0.000 0.970 34 K CB -0.205 32.230 32.500 -0.110 0.000 0.755 34 K HN -0.467 7.730 8.250 0.098 0.111 0.465 35 A N -0.773 122.018 122.820 -0.048 0.000 2.015 35 A HA -0.160 4.191 4.320 0.052 0.000 0.219 35 A C 1.448 179.035 177.584 0.005 0.000 1.163 35 A CA 2.533 54.580 52.037 0.017 0.000 0.646 35 A CB -0.725 18.298 19.000 0.039 0.000 0.806 35 A HN 0.071 8.043 8.150 -0.005 0.174 0.448 36 Q N -1.272 118.477 119.800 -0.086 0.000 2.089 36 Q HA -0.153 4.135 4.340 -0.087 0.000 0.195 36 Q C 2.401 178.264 176.000 -0.228 0.000 0.963 36 Q CA 2.402 58.124 55.803 -0.134 0.000 0.834 36 Q CB 0.157 28.816 28.738 -0.132 0.000 0.906 36 Q HN -0.576 7.502 8.270 -0.111 0.126 0.452 37 L N 0.148 121.152 121.223 -0.366 0.000 2.197 37 L HA -0.439 3.557 4.340 -0.573 0.000 0.215 37 L C 1.844 178.517 176.870 -0.329 0.000 1.095 37 L CA 3.050 57.608 54.840 -0.470 0.000 0.764 37 L CB -0.981 40.749 42.059 -0.549 0.000 0.897 37 L HN -0.414 7.553 8.230 -0.439 0.000 0.436 38 F N 1.163 120.894 119.950 -0.364 0.000 2.216 38 F HA -0.142 4.365 4.527 -0.340 -0.184 0.300 38 F C 0.915 176.557 175.800 -0.263 0.000 1.085 38 F CA 0.777 58.599 58.000 -0.297 0.000 1.326 38 F CB -0.626 38.253 39.000 -0.202 0.000 1.027 38 F HN -0.570 7.689 8.300 -0.025 0.026 0.497 39 A N -3.374 119.349 122.820 -0.161 0.000 2.238 39 A HA -0.029 4.121 4.320 -0.284 0.000 0.210 39 A C 0.682 178.141 177.584 -0.209 0.000 1.179 39 A CA 1.365 53.266 52.037 -0.228 0.000 0.827 39 A CB -0.636 18.245 19.000 -0.198 0.000 0.856 39 A HN 0.566 8.494 8.150 -0.132 0.143 0.488 40 L N -2.076 118.943 121.223 -0.340 0.000 2.286 40 L HA 0.020 4.161 4.340 -0.332 0.000 0.203 40 L C 1.712 178.217 176.870 -0.608 0.000 1.068 40 L CA 2.071 56.556 54.840 -0.592 0.000 0.811 40 L CB 0.721 42.214 42.059 -0.944 0.000 0.989 40 L HN -0.404 7.471 8.230 -0.355 0.142 0.467 41 T N -6.719 107.463 114.554 -0.620 0.000 3.111 41 T HA 0.077 4.295 4.350 -0.220 0.000 0.236 41 T C 1.298 175.704 174.700 -0.490 0.000 0.984 41 T CA 0.571 62.188 62.100 -0.806 0.000 1.195 41 T CB 2.083 69.935 68.868 -1.694 0.000 0.929 41 T HN 0.507 8.271 8.240 -0.583 0.126 0.431 42 G N 1.457 110.083 108.800 -0.291 0.000 2.227 42 G HA2 -0.202 4.002 3.960 0.137 0.000 0.168 42 G HA3 -0.202 3.804 3.960 0.076 0.000 0.168 42 G C -1.137 173.868 174.900 0.175 0.000 1.006 42 G CA -0.405 44.733 45.100 0.064 0.000 0.684 42 G HN -0.523 7.598 8.290 -0.282 0.000 0.489 43 V N 1.175 120.998 119.914 -0.152 0.000 2.617 43 V HA 0.024 4.046 4.120 -0.163 0.000 0.298 43 V C -0.468 175.233 176.094 -0.655 0.000 1.048 43 V CA -1.357 60.773 62.300 -0.284 0.000 0.964 43 V CB 1.381 33.026 31.823 -0.297 0.000 1.004 43 V HN -0.785 7.171 8.190 -0.391 0.000 0.466 44 Q N 4.849 124.185 119.800 -0.774 0.000 2.479 44 Q HA -0.085 3.116 4.340 -1.898 0.000 0.267 44 Q C -0.861 174.783 176.000 -0.594 0.000 1.071 44 Q CA 0.173 55.388 55.803 -0.981 0.000 0.935 44 Q CB -0.757 27.640 28.738 -0.569 0.000 1.295 44 Q HN 0.421 8.393 8.270 -0.496 0.000 0.476 45 P HA -0.035 4.223 4.420 -0.270 0.000 0.242 45 P C -1.505 175.671 177.300 -0.207 0.000 1.197 45 P CA 1.368 64.303 63.100 -0.276 0.000 0.765 45 P CB 0.451 32.043 31.700 -0.180 0.000 0.936 46 A N -1.903 120.787 122.820 -0.218 0.000 1.938 46 A HA 0.013 4.254 4.320 -0.132 0.000 0.207 46 A C 1.562 179.063 177.584 -0.138 0.000 1.292 46 A CA 1.677 53.622 52.037 -0.154 0.000 0.700 46 A CB -0.215 18.704 19.000 -0.134 0.000 0.947 46 A HN -0.398 7.509 8.150 -0.278 0.076 0.476 47 R N -3.043 117.363 120.500 -0.157 0.000 2.189 47 R HA -0.181 4.107 4.340 -0.086 0.000 0.223 47 R C 0.905 177.140 176.300 -0.108 0.000 1.092 47 R CA 0.737 56.767 56.100 -0.116 0.000 0.989 47 R CB -0.371 29.862 30.300 -0.113 0.000 0.876 47 R HN -0.088 8.063 8.270 -0.199 0.000 0.457 48 Q N -0.173 119.532 119.800 -0.160 0.000 2.359 48 Q HA -0.181 4.083 4.340 -0.127 0.000 0.249 48 Q C -0.846 175.097 176.000 -0.094 0.000 1.181 48 Q CA 0.352 56.063 55.803 -0.153 0.000 0.897 48 Q CB -0.863 27.733 28.738 -0.237 0.000 1.424 48 Q HN -0.486 7.627 8.270 -0.208 0.032 0.478 49 K N 7.061 127.434 120.400 -0.045 0.000 2.166 49 K HA -0.136 4.161 4.320 -0.039 0.000 0.273 49 K C -1.342 175.258 176.600 -0.000 0.000 1.095 49 K CA 0.092 56.367 56.287 -0.021 0.000 0.985 49 K CB -0.189 32.311 32.500 0.001 0.000 1.172 49 K HN 0.026 8.261 8.250 -0.024 0.000 0.401 50 V N 8.024 127.932 119.914 -0.009 0.000 2.370 50 V HA 0.022 4.325 4.120 0.063 -0.145 0.257 50 V C -0.392 175.724 176.094 0.038 0.000 1.064 50 V CA 0.182 62.506 62.300 0.040 0.000 0.975 50 V CB -0.522 31.345 31.823 0.074 0.000 1.067 50 V HN -0.042 8.127 8.190 -0.036 0.000 0.485 51 M N 7.443 127.078 119.600 0.058 0.000 2.114 51 M HA 0.144 4.638 4.480 0.024 0.000 0.293 51 M C -0.708 175.623 176.300 0.052 0.000 1.201 51 M CA 0.543 55.870 55.300 0.045 0.000 1.107 51 M CB 1.172 33.804 32.600 0.053 0.000 1.405 51 M HN 0.620 8.851 8.290 0.075 0.104 0.486 52 V N -2.059 117.877 119.914 0.037 0.000 3.078 52 V HA 0.324 4.473 4.120 0.049 0.000 0.311 52 V C 1.432 177.545 176.094 0.031 0.000 1.138 52 V CA -2.273 60.048 62.300 0.036 0.000 1.007 52 V CB 2.557 34.394 31.823 0.023 0.000 1.045 52 V HN 0.506 8.713 8.190 0.028 0.000 0.432 53 K N 2.162 122.579 120.400 0.029 0.000 2.148 53 K HA -0.316 4.021 4.320 0.029 0.000 0.213 53 K C 0.614 177.226 176.600 0.020 0.000 1.050 53 K CA 2.576 58.877 56.287 0.024 0.000 0.932 53 K CB 0.077 32.587 32.500 0.016 0.000 0.717 53 K HN 0.678 8.945 8.250 0.028 0.000 0.462 54 G N -4.059 104.750 108.800 0.016 0.000 5.414 54 G HA2 0.062 4.030 3.960 0.014 0.000 0.202 54 G HA3 0.062 4.028 3.960 0.010 0.000 0.202 54 G C -2.024 172.882 174.900 0.009 0.000 0.727 54 G CA -0.263 44.844 45.100 0.012 0.000 0.670 54 G HN -0.179 8.113 8.290 0.016 0.007 0.442 55 G N -1.206 107.600 108.800 0.010 0.000 2.427 55 G HA2 0.071 4.032 3.960 0.000 0.000 0.306 55 G HA3 0.071 4.032 3.960 0.001 0.000 0.306 55 G C -3.393 171.506 174.900 -0.002 0.000 1.280 55 G CA 0.368 45.469 45.100 0.002 0.000 0.837 55 G HN -0.622 7.562 8.290 0.014 0.115 0.482 56 T N 0.794 115.338 114.554 -0.017 0.000 2.887 56 T HA 0.241 4.579 4.350 -0.020 0.000 0.288 56 T C -1.102 173.555 174.700 -0.072 0.000 1.021 56 T CA -0.803 61.277 62.100 -0.033 0.000 1.000 56 T CB 2.660 71.508 68.868 -0.033 0.000 1.034 56 T HN -0.061 8.167 8.240 -0.021 0.000 0.467 57 L N 4.333 125.494 121.223 -0.103 0.000 2.410 57 L HA 0.040 4.222 4.340 -0.264 0.000 0.273 57 L C -0.148 176.576 176.870 -0.243 0.000 1.152 57 L CA 0.243 54.946 54.840 -0.227 0.000 0.855 57 L CB 0.777 42.689 42.059 -0.245 0.000 1.129 57 L HN 0.466 8.654 8.230 -0.070 0.000 0.463 58 K N 2.491 122.699 120.400 -0.320 0.000 2.386 58 K HA -0.058 4.161 4.320 -0.169 0.000 0.249 58 K C -0.106 176.326 176.600 -0.279 0.000 1.055 58 K CA 1.068 57.207 56.287 -0.248 0.000 0.930 58 K CB 0.707 33.086 32.500 -0.202 0.000 1.230 58 K HN 0.284 8.290 8.250 -0.407 0.000 0.507 59 D N -2.901 117.381 120.400 -0.196 0.000 2.680 59 D HA -0.038 4.485 4.640 -0.196 0.000 0.295 59 D C 0.610 176.837 176.300 -0.123 0.000 1.097 59 D CA 1.775 55.679 54.000 -0.161 0.000 0.952 59 D CB 0.432 41.166 40.800 -0.109 0.000 1.491 59 D HN 0.275 8.554 8.370 -0.152 0.000 0.486 60 D N -0.361 119.985 120.400 -0.091 0.000 2.078 60 D HA -0.219 4.399 4.640 -0.038 0.000 0.193 60 D C -0.102 176.177 176.300 -0.035 0.000 0.990 60 D CA 2.719 56.689 54.000 -0.049 0.000 0.827 60 D CB 0.279 41.059 40.800 -0.033 0.000 0.975 60 D HN 0.112 8.428 8.370 -0.091 0.000 0.451 61 D N -4.876 115.493 120.400 -0.051 0.000 2.622 61 D HA 0.107 4.774 4.640 0.045 0.000 0.255 61 D C -0.529 175.763 176.300 -0.013 0.000 1.246 61 D CA -0.705 53.305 54.000 0.016 0.000 0.795 61 D CB 2.722 43.567 40.800 0.074 0.000 1.369 61 D HN -0.537 7.788 8.370 -0.075 0.000 0.425 62 W N 0.979 122.266 121.300 -0.022 0.000 2.380 62 W HA -0.110 4.525 4.660 -0.041 0.000 0.317 62 W C 0.788 177.286 176.519 -0.035 0.000 1.196 62 W CA 2.259 59.581 57.345 -0.039 0.000 1.307 62 W CB 0.439 29.864 29.460 -0.058 0.000 1.157 62 W HN 0.267 8.751 8.180 0.507 0.000 0.483 63 G N -2.981 105.948 108.800 0.215 0.000 2.526 63 G HA2 -0.305 3.707 3.960 0.086 0.000 0.225 63 G HA3 -0.305 3.703 3.960 0.079 0.000 0.225 63 G C -0.609 174.343 174.900 0.086 0.000 1.120 63 G CA -0.303 44.862 45.100 0.108 0.000 0.904 63 G HN -0.171 8.271 8.290 0.253 0.000 0.498 64 N N -2.404 116.342 118.700 0.076 0.000 2.714 64 N HA -0.404 4.339 4.740 0.005 0.000 0.252 64 N C -0.674 174.848 175.510 0.021 0.000 1.014 64 N CA 0.513 53.580 53.050 0.028 0.000 0.735 64 N CB -0.401 38.097 38.487 0.019 0.000 0.924 64 N HN 0.086 8.520 8.380 0.090 0.000 0.540 65 I N -2.297 118.303 120.570 0.050 0.000 2.696 65 I HA -0.196 3.999 4.170 0.042 0.000 0.284 65 I C 0.357 176.438 176.117 -0.061 0.000 1.129 65 I CA 0.074 61.401 61.300 0.045 0.000 1.410 65 I CB 0.653 38.769 38.000 0.193 0.000 1.399 65 I HN -0.358 7.920 8.210 0.104 -0.006 0.579 66 K N 7.232 127.600 120.400 -0.054 0.000 2.171 66 K HA -0.008 4.247 4.320 -0.108 0.000 0.274 66 K C -0.623 175.879 176.600 -0.164 0.000 1.110 66 K CA -0.169 56.062 56.287 -0.094 0.000 0.952 66 K CB -1.943 30.528 32.500 -0.048 0.000 1.309 66 K HN 0.204 8.442 8.250 -0.019 0.000 0.414 67 M N 3.210 122.607 119.600 -0.338 0.000 2.471 67 M HA 0.118 4.397 4.480 -0.334 0.000 0.309 67 M C -1.601 174.400 176.300 -0.498 0.000 1.186 67 M CA -0.496 54.482 55.300 -0.537 0.000 1.008 67 M CB 2.358 34.342 32.600 -1.027 0.000 1.551 67 M HN -0.191 7.868 8.290 -0.386 0.000 0.477 68 K N -1.862 118.328 120.400 -0.351 0.000 2.568 68 K HA 0.165 4.569 4.320 0.141 0.000 0.273 68 K C -2.245 174.416 176.600 0.102 0.000 0.951 68 K CA -1.132 55.141 56.287 -0.024 0.000 0.854 68 K CB 1.880 34.380 32.500 0.000 0.000 1.424 68 K HN 0.057 8.108 8.250 -0.332 0.000 0.427 69 N N 0.024 118.864 118.700 0.233 0.000 2.414 69 N HA 0.208 5.207 4.740 0.171 -0.156 0.256 69 N C 0.033 175.597 175.510 0.089 0.000 1.029 69 N CA -0.272 52.877 53.050 0.166 0.000 0.948 69 N CB 0.188 38.750 38.487 0.124 0.000 1.102 69 N HN 0.258 8.788 8.380 0.251 0.000 0.496 70 G N 5.199 114.045 108.800 0.077 0.000 2.545 70 G HA2 -0.251 3.748 3.960 0.065 0.000 0.195 70 G HA3 -0.251 3.741 3.960 0.054 0.000 0.195 70 G C -0.413 174.523 174.900 0.060 0.000 1.009 70 G CA -0.095 45.043 45.100 0.063 0.000 0.703 70 G HN 0.889 9.146 8.290 0.085 0.084 0.479 71 M N -1.115 118.516 119.600 0.051 0.000 1.796 71 M HA -0.057 4.448 4.480 0.042 0.000 0.161 71 M C -1.117 175.225 176.300 0.070 0.000 1.234 71 M CA 1.506 56.834 55.300 0.046 0.000 0.734 71 M CB 0.178 32.791 32.600 0.022 0.000 1.055 71 M HN -0.665 7.652 8.290 0.045 0.000 0.301 72 T N -0.708 113.891 114.554 0.074 0.000 2.886 72 T HA 0.320 4.870 4.350 0.123 -0.125 0.292 72 T C -0.997 173.775 174.700 0.118 0.000 1.012 72 T CA -0.136 62.026 62.100 0.102 0.000 0.982 72 T CB 2.293 71.214 68.868 0.088 0.000 1.018 72 T HN -0.255 8.020 8.240 0.060 0.000 0.451 73 V N 7.064 127.080 119.914 0.170 0.000 2.384 73 V HA 0.195 4.409 4.120 0.157 0.000 0.287 73 V C -2.038 174.168 176.094 0.186 0.000 1.020 73 V CA -2.407 60.013 62.300 0.200 0.000 0.850 73 V CB 1.880 33.905 31.823 0.337 0.000 0.987 73 V HN 1.265 9.438 8.190 0.194 0.133 0.436 74 L N 8.083 129.396 121.223 0.149 0.000 2.289 74 L HA 0.398 4.836 4.340 0.164 0.000 0.285 74 L C -1.729 175.224 176.870 0.138 0.000 1.049 74 L CA -1.173 53.752 54.840 0.142 0.000 0.804 74 L CB 2.053 44.177 42.059 0.108 0.000 1.195 74 L HN 0.597 8.904 8.230 0.129 0.000 0.428 75 M N 6.342 126.044 119.600 0.171 0.000 2.528 75 M HA 0.671 5.417 4.480 0.088 -0.214 0.321 75 M C -1.969 174.461 176.300 0.217 0.000 1.153 75 M CA -1.577 53.809 55.300 0.144 0.000 0.951 75 M CB 4.219 36.865 32.600 0.078 0.000 1.705 75 M HN 0.311 8.733 8.290 0.221 0.000 0.451 76 M N 3.256 122.947 119.600 0.151 0.000 2.183 76 M HA 0.289 4.927 4.480 0.264 0.000 0.277 76 M C -1.965 174.420 176.300 0.140 0.000 0.995 76 M CA -0.175 55.229 55.300 0.174 0.000 0.969 76 M CB 3.163 35.825 32.600 0.103 0.000 1.659 76 M HN -0.041 8.296 8.290 0.078 0.000 0.462 77 G N 2.006 110.947 108.800 0.234 0.000 2.340 77 G HA2 0.004 4.029 3.960 0.109 0.000 0.298 77 G HA3 0.004 4.014 3.960 0.082 0.000 0.298 77 G C -2.568 172.513 174.900 0.301 0.000 1.498 77 G CA 0.200 45.402 45.100 0.170 0.000 0.847 77 G HN 0.085 8.592 8.290 0.361 0.000 0.594 78 S N -1.318 114.497 115.700 0.190 0.000 2.536 78 S HA 0.298 5.007 4.470 0.398 0.000 0.287 78 S C -0.969 173.722 174.600 0.152 0.000 1.101 78 S CA -0.517 57.820 58.200 0.228 0.000 0.950 78 S CB 3.000 66.286 63.200 0.143 0.000 1.056 78 S HN 0.109 8.483 8.310 0.107 0.000 0.481 79 A N 5.472 128.410 122.820 0.197 0.000 2.650 79 A HA 0.073 4.439 4.320 0.076 0.000 0.320 79 A C -0.715 176.932 177.584 0.106 0.000 1.466 79 A CA -0.822 51.295 52.037 0.133 0.000 1.099 79 A CB -0.020 19.086 19.000 0.178 0.000 1.136 79 A HN 0.393 8.720 8.150 0.296 0.000 0.532 80 D N 3.302 123.743 120.400 0.069 0.000 2.358 80 D HA -0.000 4.675 4.640 0.059 0.000 0.258 80 D C -0.829 175.501 176.300 0.051 0.000 1.223 80 D CA 0.979 55.011 54.000 0.053 0.000 0.886 80 D CB 0.485 41.306 40.800 0.035 0.000 1.120 80 D HN 0.060 8.461 8.370 0.052 0.000 0.482 81 A N 2.887 125.737 122.820 0.051 0.000 2.597 81 A HA 0.180 4.523 4.320 0.039 0.000 0.292 81 A C -1.536 176.072 177.584 0.040 0.000 1.057 81 A CA -0.086 51.979 52.037 0.047 0.000 0.674 81 A CB 2.120 21.156 19.000 0.059 0.000 1.278 81 A HN 0.061 8.242 8.150 0.052 0.000 0.416 82 L N 0.726 121.968 121.223 0.032 0.000 2.461 82 L HA 0.174 4.529 4.340 0.025 0.000 0.272 82 L C -0.350 176.537 176.870 0.029 0.000 1.197 82 L CA -1.146 53.710 54.840 0.027 0.000 0.836 82 L CB 0.460 42.532 42.059 0.021 0.000 1.105 82 L HN 0.350 8.598 8.230 0.031 0.000 0.477 83 P HA 0.051 4.489 4.420 0.029 0.000 0.244 83 P C -1.331 175.981 177.300 0.021 0.000 1.769 83 P CA -0.194 62.920 63.100 0.024 0.000 1.102 83 P CB -1.110 30.602 31.700 0.020 0.000 1.937 84 E N 3.045 123.259 120.200 0.023 0.000 2.319 84 E HA 0.072 4.431 4.350 0.016 0.000 0.268 84 E C -0.241 176.369 176.600 0.018 0.000 1.050 84 E CA -0.549 55.862 56.400 0.019 0.000 0.878 84 E CB 0.905 30.616 29.700 0.018 0.000 1.066 84 E HN -0.293 8.056 8.360 0.028 0.028 0.406 85 E N 2.150 122.358 120.200 0.014 0.000 2.534 85 E HA -0.110 4.247 4.350 0.013 0.000 0.264 85 E C -1.474 175.134 176.600 0.014 0.000 0.981 85 E CA -0.675 55.732 56.400 0.012 0.000 0.948 85 E CB -0.143 29.562 29.700 0.009 0.000 0.934 85 E HN 0.074 8.441 8.360 0.012 0.000 0.459 86 P HA 0.095 4.527 4.420 0.020 0.000 0.276 86 P C -1.036 176.271 177.300 0.012 0.000 1.230 86 P CA -0.225 62.885 63.100 0.017 0.000 0.776 86 P CB 0.662 32.373 31.700 0.019 0.000 0.888 87 S N 3.344 119.050 115.700 0.010 0.000 2.389 87 S HA 0.139 4.612 4.470 0.005 0.000 0.201 87 S C -1.337 173.264 174.600 0.003 0.000 1.422 87 S CA 0.542 58.745 58.200 0.004 0.000 1.216 87 S CB 0.229 63.429 63.200 -0.000 0.000 1.130 87 S HN 0.262 8.579 8.310 0.013 0.000 0.465 88 A N 3.393 126.217 122.820 0.007 0.000 2.594 88 A HA 0.198 4.519 4.320 0.001 0.000 0.295 88 A C -1.872 175.717 177.584 0.009 0.000 1.071 88 A CA -0.384 51.658 52.037 0.008 0.000 0.685 88 A CB 1.732 20.742 19.000 0.017 0.000 1.285 88 A HN -0.114 8.041 8.150 0.009 0.000 0.405 89 K N 0.205 120.609 120.400 0.008 0.000 2.185 89 K HA 0.209 4.533 4.320 0.008 0.000 0.240 89 K C 0.637 177.244 176.600 0.013 0.000 0.983 89 K CA -0.808 55.483 56.287 0.008 0.000 0.873 89 K CB 1.312 33.815 32.500 0.004 0.000 1.118 89 K HN 0.203 8.457 8.250 0.006 0.000 0.441 90 T N 0.197 114.758 114.554 0.012 0.000 13.450 90 T HA -0.431 3.927 4.350 0.012 0.000 0.419 90 T C -0.225 174.485 174.700 0.017 0.000 1.441 90 T CA 2.371 64.479 62.100 0.014 0.000 2.355 90 T CB -0.749 68.129 68.868 0.017 0.000 2.797 90 T HN 0.259 8.504 8.240 0.009 0.000 0.561 91 S N 0.748 116.461 115.700 0.023 0.000 2.621 91 S HA 0.273 4.755 4.470 0.021 0.000 0.302 91 S C -1.304 173.314 174.600 0.030 0.000 1.093 91 S CA -0.225 57.991 58.200 0.027 0.000 1.017 91 S CB 2.292 65.513 63.200 0.035 0.000 1.077 91 S HN -0.159 8.145 8.310 0.026 0.022 0.517 92 G N 0.201 109.019 108.800 0.030 0.000 2.569 92 G HA2 0.246 4.227 3.960 0.035 0.000 0.300 92 G HA3 0.246 4.221 3.960 0.026 0.000 0.300 92 G C -1.709 173.216 174.900 0.042 0.000 1.269 92 G CA -1.342 43.777 45.100 0.033 0.000 0.959 92 G HN -0.124 8.181 8.290 0.026 0.000 0.478 93 P HA 0.007 4.471 4.420 0.073 0.000 0.217 93 P C 0.627 177.949 177.300 0.036 0.000 1.154 93 P CA 0.046 63.182 63.100 0.060 0.000 0.841 93 P CB 0.505 32.251 31.700 0.075 0.000 0.790 94 S N -3.952 111.764 115.700 0.027 0.000 1.476 94 S HA -0.352 4.127 4.470 0.014 0.000 0.242 94 S C -0.108 174.499 174.600 0.013 0.000 0.711 94 S CA 1.025 59.234 58.200 0.015 0.000 1.268 94 S CB -1.058 62.146 63.200 0.007 0.000 1.523 94 S HN -0.057 8.271 8.310 0.029 0.000 0.510 95 S N 4.594 120.301 115.700 0.011 0.000 2.737 95 S HA -0.076 4.392 4.470 -0.003 0.000 0.315 95 S C -0.529 174.080 174.600 0.016 0.000 1.236 95 S CA 1.700 59.904 58.200 0.006 0.000 1.093 95 S CB 0.227 63.425 63.200 -0.003 0.000 0.832 95 S HN -0.191 8.054 8.310 0.012 0.072 0.507 96 G N 0.000 108.806 108.800 0.011 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 96 G CA 0.000 45.109 45.100 0.015 0.000 0.502 96 G HN 0.000 8.293 8.290 0.004 0.000 0.925