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 2doa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVSQ RPFRDRVLHL LALRPYRKAE LLLRLQKDGL TQADKDALDG DATA SEQUENCE LLQQVANMSA KDGTCTLQDC MYKDVQKDWP GYSEGDQQLL KRVLVRKLSG DATA SEQUENCE PSSG 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 3.937 3.960 -0.038 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 2 S N 1.946 117.624 115.700 -0.037 0.000 3.171 2 S HA 0.156 4.617 4.470 -0.014 0.000 0.258 2 S C 0.181 174.768 174.600 -0.021 0.000 1.083 2 S CA 0.154 58.340 58.200 -0.023 0.000 0.801 2 S CB 2.218 65.404 63.200 -0.023 0.000 0.831 2 S HN 0.306 8.587 8.310 -0.048 0.000 0.462 3 S N 1.875 117.558 115.700 -0.029 0.000 2.776 3 S HA 0.176 4.634 4.470 -0.019 0.000 0.284 3 S C -0.196 174.387 174.600 -0.029 0.000 1.160 3 S CA 0.209 58.395 58.200 -0.024 0.000 1.051 3 S CB 0.753 63.940 63.200 -0.022 0.000 1.037 3 S HN -0.039 8.248 8.310 -0.038 0.000 0.485 4 G N 6.432 115.217 108.800 -0.025 0.000 2.677 4 G HA2 -0.407 3.540 3.960 -0.022 0.000 0.321 4 G HA3 -0.407 3.537 3.960 -0.026 0.000 0.321 4 G C -0.288 174.592 174.900 -0.033 0.000 1.181 4 G CA 0.531 45.615 45.100 -0.026 0.000 0.965 4 G HN 0.517 8.795 8.290 -0.021 0.000 0.548 5 S N 2.381 118.056 115.700 -0.040 0.000 2.694 5 S HA 0.201 4.643 4.470 -0.046 0.000 0.278 5 S C -1.500 173.059 174.600 -0.069 0.000 1.152 5 S CA -0.749 57.421 58.200 -0.050 0.000 1.010 5 S CB 1.528 64.699 63.200 -0.049 0.000 1.104 5 S HN 0.002 8.289 8.310 -0.038 0.000 0.547 6 S N 0.000 115.647 115.700 -0.089 0.000 2.475 6 S HA 0.233 4.627 4.470 -0.127 0.000 0.298 6 S C -0.098 174.409 174.600 -0.155 0.000 1.119 6 S CA -0.481 57.641 58.200 -0.130 0.000 1.085 6 S CB 0.970 64.081 63.200 -0.148 0.000 1.028 6 S HN -0.066 8.195 8.310 -0.081 0.000 0.489 7 G N 2.379 111.065 108.800 -0.190 0.000 2.667 7 G HA2 0.418 4.266 3.960 -0.186 0.000 0.298 7 G HA3 0.418 4.292 3.960 -0.143 0.000 0.298 7 G C -1.331 173.399 174.900 -0.284 0.000 1.377 7 G CA -0.326 44.657 45.100 -0.195 0.000 0.964 7 G HN -0.053 8.120 8.290 -0.195 0.000 0.493 8 V N -0.120 119.623 119.914 -0.284 0.000 2.725 8 V HA -0.180 3.591 4.120 -0.582 0.000 0.247 8 V C 1.452 177.453 176.094 -0.155 0.000 1.058 8 V CA 1.733 63.826 62.300 -0.345 0.000 1.080 8 V CB 0.517 32.164 31.823 -0.293 0.000 0.713 8 V HN 0.292 8.350 8.190 -0.219 0.000 0.465 9 S N 0.156 115.801 115.700 -0.092 0.000 2.383 9 S HA -0.257 4.220 4.470 0.011 0.000 0.229 9 S C 1.183 175.774 174.600 -0.015 0.000 1.030 9 S CA 2.869 61.053 58.200 -0.026 0.000 1.002 9 S CB -0.297 62.889 63.200 -0.023 0.000 0.829 9 S HN -0.028 8.217 8.310 -0.107 0.000 0.467 10 Q N -1.818 117.952 119.800 -0.050 0.000 2.181 10 Q HA -0.216 4.116 4.340 -0.013 0.000 0.205 10 Q C 0.075 176.073 176.000 -0.002 0.000 0.980 10 Q CA 1.367 57.151 55.803 -0.032 0.000 0.862 10 Q CB 0.089 28.793 28.738 -0.057 0.000 0.905 10 Q HN -0.136 8.072 8.270 -0.084 0.012 0.429 11 R N -1.075 119.418 120.500 -0.012 0.000 2.641 11 R HA 0.076 4.472 4.340 0.093 0.000 0.269 11 R C -1.423 174.970 176.300 0.155 0.000 1.074 11 R CA -2.135 54.019 56.100 0.091 0.000 1.133 11 R CB -1.434 28.945 30.300 0.131 0.000 1.029 11 R HN -0.646 7.440 8.270 -0.078 0.137 0.488 12 P HA 0.002 4.516 4.420 0.156 0.000 0.278 12 P C -0.181 177.254 177.300 0.226 0.000 1.270 12 P CA -0.182 63.025 63.100 0.177 0.000 0.800 12 P CB 0.756 32.543 31.700 0.144 0.000 1.142 13 F N 0.747 120.733 119.950 0.060 0.000 2.374 13 F HA -0.037 4.526 4.527 0.061 0.000 0.291 13 F C 1.381 177.195 175.800 0.024 0.000 1.084 13 F CA 2.659 60.685 58.000 0.044 0.000 1.413 13 F CB 0.670 39.682 39.000 0.021 0.000 1.099 13 F HN 0.023 8.503 8.300 0.301 0.000 0.534 14 R N -0.655 119.883 120.500 0.063 0.000 2.127 14 R HA -0.280 3.996 4.340 -0.107 0.000 0.238 14 R C 1.668 177.866 176.300 -0.170 0.000 1.134 14 R CA 3.656 59.718 56.100 -0.063 0.000 0.975 14 R CB -0.792 29.511 30.300 0.005 0.000 0.865 14 R HN 0.282 8.663 8.270 0.185 0.000 0.447 15 D N -3.122 117.214 120.400 -0.106 0.000 2.194 15 D HA -0.105 4.341 4.640 -0.323 0.000 0.204 15 D C 2.106 178.234 176.300 -0.286 0.000 0.964 15 D CA 3.178 57.055 54.000 -0.205 0.000 0.846 15 D CB -0.598 40.195 40.800 -0.012 0.000 0.962 15 D HN 0.339 8.688 8.370 -0.001 0.020 0.490 16 R N -0.420 120.029 120.500 -0.084 0.000 2.096 16 R HA -0.291 4.247 4.340 0.331 0.000 0.235 16 R C 2.445 178.608 176.300 -0.228 0.000 1.127 16 R CA 3.361 59.452 56.100 -0.015 0.000 0.968 16 R CB 0.075 30.335 30.300 -0.067 0.000 0.861 16 R HN -0.755 7.390 8.270 -0.048 0.096 0.440 17 V N -1.113 118.570 119.914 -0.386 0.000 2.825 17 V HA -0.254 3.679 4.120 -0.312 0.000 0.246 17 V C 1.097 177.016 176.094 -0.292 0.000 1.068 17 V CA 3.287 65.375 62.300 -0.353 0.000 1.088 17 V CB 0.390 31.965 31.823 -0.414 0.000 0.733 17 V HN -0.531 7.375 8.190 -0.448 0.015 0.468 18 L N 0.739 121.759 121.223 -0.339 0.000 2.131 18 L HA -0.273 3.873 4.340 -0.323 0.000 0.210 18 L C 1.325 177.920 176.870 -0.459 0.000 1.092 18 L CA 2.736 57.343 54.840 -0.388 0.000 0.759 18 L CB -0.176 41.626 42.059 -0.428 0.000 0.903 18 L HN -0.228 7.716 8.230 -0.347 0.077 0.435 19 H N -2.201 116.582 119.070 -0.479 0.000 2.431 19 H HA -0.060 4.329 4.556 -0.278 0.000 0.295 19 H C 2.127 177.386 175.328 -0.114 0.000 1.038 19 H CA 3.575 59.360 56.048 -0.439 0.000 1.360 19 H CB 0.604 29.648 29.762 -1.198 0.000 1.433 19 H HN -0.425 7.566 8.280 -0.441 0.025 0.536 20 L N -0.656 120.537 121.223 -0.051 0.000 1.989 20 L HA -0.403 3.971 4.340 0.056 0.000 0.211 20 L C 1.377 178.332 176.870 0.142 0.000 1.071 20 L CA 3.536 58.347 54.840 -0.048 0.000 0.749 20 L CB 0.024 41.887 42.059 -0.326 0.000 0.890 20 L HN -0.715 7.345 8.230 -0.153 0.078 0.431 21 L N -4.870 116.385 121.223 0.054 0.000 2.217 21 L HA -0.152 4.529 4.340 0.320 -0.148 0.211 21 L C 2.680 179.579 176.870 0.048 0.000 1.107 21 L CA 1.867 56.776 54.840 0.114 0.000 0.783 21 L CB -0.392 41.652 42.059 -0.025 0.000 0.919 21 L HN -0.394 7.792 8.230 -0.074 0.000 0.442 22 A N -1.069 121.737 122.820 -0.023 0.000 1.940 22 A HA -0.330 3.811 4.320 -0.299 0.000 0.219 22 A C 1.954 179.697 177.584 0.266 0.000 1.176 22 A CA 2.723 54.774 52.037 0.023 0.000 0.631 22 A CB -0.603 18.421 19.000 0.040 0.000 0.814 22 A HN -0.566 7.422 8.150 -0.053 0.130 0.446 23 L N -4.181 117.177 121.223 0.224 0.000 1.950 23 L HA -0.210 4.185 4.340 0.091 0.000 0.210 23 L C 0.644 177.589 176.870 0.125 0.000 1.079 23 L CA 2.407 57.343 54.840 0.161 0.000 0.754 23 L CB 0.470 42.652 42.059 0.206 0.000 0.889 23 L HN -0.874 7.498 8.230 0.257 0.012 0.433 24 R N -6.749 113.817 120.500 0.110 0.000 2.799 24 R HA 0.394 4.747 4.340 0.020 0.000 0.270 24 R C -3.215 173.040 176.300 -0.075 0.000 1.010 24 R CA -3.352 52.736 56.100 -0.020 0.000 0.916 24 R CB -0.463 29.763 30.300 -0.124 0.000 1.228 24 R HN -0.919 7.480 8.270 0.215 0.000 0.469 25 P HA -0.020 4.541 4.420 0.012 -0.134 0.260 25 P C -1.472 175.728 177.300 -0.166 0.000 1.185 25 P CA 0.390 63.452 63.100 -0.063 0.000 0.763 25 P CB -0.233 31.435 31.700 -0.053 0.000 0.776 26 Y N 4.605 124.906 120.300 0.002 0.000 2.364 26 Y HA 0.163 4.720 4.550 0.012 0.000 0.340 26 Y C -0.022 175.878 175.900 0.001 0.000 0.975 26 Y CA -0.887 57.216 58.100 0.005 0.000 1.089 26 Y CB 3.612 42.073 38.460 0.002 0.000 1.192 26 Y HN 0.085 8.461 8.280 0.160 0.000 0.454 27 R N 3.213 123.814 120.500 0.169 0.000 2.652 27 R HA 0.029 4.413 4.340 0.075 0.000 0.271 27 R C 0.979 177.343 176.300 0.106 0.000 1.129 27 R CA -0.196 55.965 56.100 0.102 0.000 1.200 27 R CB 0.688 31.030 30.300 0.069 0.000 1.146 27 R HN 0.537 8.909 8.270 0.169 0.000 0.581 28 K N 1.599 122.041 120.400 0.069 0.000 2.025 28 K HA -0.302 4.052 4.320 0.058 0.000 0.207 28 K C 1.794 178.430 176.600 0.060 0.000 1.049 28 K CA 3.445 59.767 56.287 0.058 0.000 0.933 28 K CB -0.414 32.113 32.500 0.045 0.000 0.714 28 K HN 0.642 8.926 8.250 0.057 0.000 0.438 29 A N -1.538 121.317 122.820 0.059 0.000 1.897 29 A HA -0.222 4.127 4.320 0.048 0.000 0.215 29 A C 1.966 179.592 177.584 0.070 0.000 1.181 29 A CA 2.803 54.873 52.037 0.055 0.000 0.620 29 A CB -1.102 17.926 19.000 0.046 0.000 0.821 29 A HN 0.336 8.520 8.150 0.055 0.000 0.443 30 E N -1.566 118.694 120.200 0.100 0.000 2.077 30 E HA -0.322 4.100 4.350 0.120 0.000 0.193 30 E C 2.330 179.013 176.600 0.139 0.000 0.989 30 E CA 2.713 59.203 56.400 0.149 0.000 0.800 30 E CB -0.110 29.720 29.700 0.218 0.000 0.746 30 E HN -0.438 7.981 8.360 0.097 0.000 0.452 31 L N -0.291 121.000 121.223 0.113 0.000 2.141 31 L HA -0.228 4.004 4.340 -0.180 0.000 0.209 31 L C 1.384 178.241 176.870 -0.022 0.000 1.094 31 L CA 2.813 57.635 54.840 -0.030 0.000 0.763 31 L CB -0.009 42.036 42.059 -0.023 0.000 0.908 31 L HN 0.044 8.246 8.230 0.141 0.113 0.437 32 L N -1.212 120.028 121.223 0.029 0.000 2.017 32 L HA -0.480 3.892 4.340 0.052 0.000 0.208 32 L C 2.094 178.984 176.870 0.034 0.000 1.073 32 L CA 3.497 58.361 54.840 0.041 0.000 0.745 32 L CB -0.324 41.764 42.059 0.049 0.000 0.894 32 L HN -0.344 7.813 8.230 0.047 0.101 0.432 33 L N -2.784 118.459 121.223 0.034 0.000 2.131 33 L HA -0.309 4.050 4.340 0.032 0.000 0.210 33 L C 2.717 179.599 176.870 0.020 0.000 1.092 33 L CA 2.816 57.675 54.840 0.032 0.000 0.759 33 L CB -0.512 41.572 42.059 0.041 0.000 0.903 33 L HN -0.307 7.949 8.230 0.042 0.000 0.435 34 R N -0.904 119.596 120.500 -0.001 0.000 2.073 34 R HA -0.263 4.073 4.340 -0.007 0.000 0.234 34 R C 2.781 179.065 176.300 -0.028 0.000 1.134 34 R CA 2.497 58.576 56.100 -0.034 0.000 0.952 34 R CB -0.507 29.712 30.300 -0.136 0.000 0.850 34 R HN -0.729 7.435 8.270 -0.002 0.105 0.433 35 L N -1.503 119.706 121.223 -0.023 0.000 2.109 35 L HA -0.261 4.079 4.340 0.000 0.000 0.207 35 L C 1.913 178.811 176.870 0.046 0.000 1.086 35 L CA 2.730 57.580 54.840 0.015 0.000 0.760 35 L CB -0.414 41.675 42.059 0.049 0.000 0.910 35 L HN -0.113 8.098 8.230 -0.032 0.000 0.437 36 Q N -0.860 118.966 119.800 0.042 0.000 2.226 36 Q HA -0.375 4.071 4.340 0.049 -0.077 0.204 36 Q C 2.499 178.516 176.000 0.027 0.000 0.975 36 Q CA 2.991 58.818 55.803 0.039 0.000 0.866 36 Q CB -0.283 28.475 28.738 0.034 0.000 0.915 36 Q HN 0.103 8.394 8.270 0.035 0.000 0.440 37 K N -2.095 118.318 120.400 0.020 0.000 2.063 37 K HA -0.264 4.064 4.320 0.014 0.000 0.208 37 K C 1.493 178.100 176.600 0.010 0.000 1.048 37 K CA 2.524 58.819 56.287 0.014 0.000 0.928 37 K CB -0.173 32.333 32.500 0.010 0.000 0.713 37 K HN -0.718 7.413 8.250 0.018 0.131 0.442 38 D N -4.436 115.971 120.400 0.013 0.000 2.277 38 D HA 0.059 4.698 4.640 -0.002 0.000 0.209 38 D C 0.080 176.392 176.300 0.021 0.000 0.970 38 D CA 0.365 54.371 54.000 0.009 0.000 0.874 38 D CB 1.563 42.366 40.800 0.005 0.000 0.982 38 D HN -0.644 7.635 8.370 0.017 0.101 0.504 39 G N -1.208 107.616 108.800 0.039 0.000 2.026 39 G HA2 -0.107 3.871 3.960 0.030 0.000 0.208 39 G HA3 -0.107 3.877 3.960 0.040 0.000 0.208 39 G C -2.677 172.266 174.900 0.072 0.000 1.640 39 G CA 0.537 45.663 45.100 0.044 0.000 0.946 39 G HN 0.115 8.432 8.290 0.045 0.000 0.709 40 L N 2.164 123.419 121.223 0.054 0.000 2.470 40 L HA 0.534 4.922 4.340 0.080 0.000 0.268 40 L C -1.461 175.418 176.870 0.015 0.000 0.964 40 L CA -0.361 54.515 54.840 0.060 0.000 0.839 40 L CB 2.709 44.818 42.059 0.084 0.000 1.276 40 L HN 0.049 8.301 8.230 0.036 0.000 0.403 41 T N 1.741 116.283 114.554 -0.021 0.000 2.870 41 T HA 0.338 4.677 4.350 -0.018 0.000 0.277 41 T C -0.119 174.553 174.700 -0.047 0.000 1.000 41 T CA -2.549 59.530 62.100 -0.035 0.000 0.982 41 T CB 2.542 71.380 68.868 -0.050 0.000 1.249 41 T HN -0.181 8.032 8.240 -0.044 0.000 0.589 42 Q N -0.694 119.081 119.800 -0.043 0.000 2.170 42 Q HA -0.302 4.021 4.340 -0.028 0.000 0.203 42 Q C 2.261 178.222 176.000 -0.065 0.000 0.976 42 Q CA 3.986 59.765 55.803 -0.040 0.000 0.858 42 Q CB -0.337 28.383 28.738 -0.030 0.000 0.907 42 Q HN 0.597 8.845 8.270 -0.037 0.000 0.433 43 A N -1.347 121.418 122.820 -0.092 0.000 1.969 43 A HA -0.203 4.059 4.320 -0.097 0.000 0.218 43 A C 1.950 179.406 177.584 -0.213 0.000 1.169 43 A CA 2.698 54.659 52.037 -0.127 0.000 0.635 43 A CB -0.548 18.376 19.000 -0.127 0.000 0.810 43 A HN -0.383 7.701 8.150 -0.084 0.016 0.445 44 D N -1.862 118.376 120.400 -0.269 0.000 2.213 44 D HA -0.091 4.065 4.640 -0.807 0.000 0.205 44 D C 2.185 178.389 176.300 -0.160 0.000 0.961 44 D CA 2.935 56.646 54.000 -0.482 0.000 0.853 44 D CB -0.127 40.371 40.800 -0.503 0.000 0.967 44 D HN -0.608 7.520 8.370 -0.196 0.125 0.496 45 K N 0.486 120.853 120.400 -0.056 0.000 1.985 45 K HA -0.423 3.937 4.320 0.067 0.000 0.210 45 K C 1.953 178.564 176.600 0.018 0.000 1.047 45 K CA 4.014 60.311 56.287 0.017 0.000 0.932 45 K CB 0.036 32.541 32.500 0.009 0.000 0.716 45 K HN -0.046 8.078 8.250 -0.075 0.081 0.439 46 D N -1.489 118.904 120.400 -0.013 0.000 2.097 46 D HA -0.216 4.428 4.640 0.008 0.000 0.195 46 D C 2.064 178.365 176.300 0.001 0.000 0.989 46 D CA 3.589 57.585 54.000 -0.005 0.000 0.827 46 D CB -0.194 40.595 40.800 -0.018 0.000 0.966 46 D HN -0.566 7.785 8.370 -0.031 0.000 0.456 47 A N -0.978 121.823 122.820 -0.031 0.000 1.978 47 A HA -0.201 4.117 4.320 -0.004 0.000 0.220 47 A C 1.985 179.622 177.584 0.089 0.000 1.170 47 A CA 2.626 54.655 52.037 -0.014 0.000 0.636 47 A CB -0.466 18.464 19.000 -0.116 0.000 0.810 47 A HN -0.644 7.462 8.150 -0.072 0.000 0.448 48 L N -1.875 119.436 121.223 0.146 0.000 2.046 48 L HA -0.331 4.228 4.340 0.365 0.000 0.208 48 L C 1.072 178.012 176.870 0.116 0.000 1.077 48 L CA 3.441 58.424 54.840 0.238 0.000 0.747 48 L CB -0.256 41.960 42.059 0.262 0.000 0.896 48 L HN -0.135 8.017 8.230 0.085 0.128 0.432 49 D N -1.754 118.691 120.400 0.075 0.000 2.149 49 D HA -0.323 4.344 4.640 0.046 0.000 0.198 49 D C 1.916 178.239 176.300 0.039 0.000 0.990 49 D CA 3.487 57.515 54.000 0.047 0.000 0.839 49 D CB -0.435 40.385 40.800 0.034 0.000 0.948 49 D HN -0.526 7.799 8.370 0.070 0.087 0.460 50 G N -1.875 106.949 108.800 0.041 0.000 2.494 50 G HA2 -0.123 3.850 3.960 0.022 0.000 0.216 50 G HA3 -0.123 3.853 3.960 0.027 0.000 0.216 50 G C 1.253 176.174 174.900 0.035 0.000 1.140 50 G CA 1.337 46.455 45.100 0.031 0.000 0.801 50 G HN -0.691 7.532 8.290 0.045 0.095 0.536 51 L N 1.871 123.130 121.223 0.060 0.000 2.131 51 L HA -0.140 4.224 4.340 0.041 0.000 0.206 51 L C 1.271 178.151 176.870 0.017 0.000 1.087 51 L CA 2.571 57.444 54.840 0.055 0.000 0.767 51 L CB 0.230 42.360 42.059 0.119 0.000 0.917 51 L HN -0.240 7.937 8.230 0.082 0.102 0.441 52 L N -1.485 119.750 121.223 0.021 0.000 2.017 52 L HA -0.516 3.811 4.340 -0.023 0.000 0.208 52 L C 1.773 178.640 176.870 -0.005 0.000 1.073 52 L CA 3.403 58.242 54.840 -0.001 0.000 0.745 52 L CB -0.324 41.742 42.059 0.013 0.000 0.894 52 L HN 0.323 8.579 8.230 0.043 0.000 0.432 53 Q N -5.277 114.526 119.800 0.005 0.000 2.291 53 Q HA -0.312 4.110 4.340 -0.000 -0.081 0.206 53 Q C 1.932 177.929 176.000 -0.006 0.000 0.976 53 Q CA 2.486 58.290 55.803 0.001 0.000 0.875 53 Q CB -0.058 28.684 28.738 0.006 0.000 0.927 53 Q HN -0.702 7.576 8.270 0.014 0.000 0.450 54 Q N -2.442 117.354 119.800 -0.007 0.000 2.107 54 Q HA -0.054 4.280 4.340 -0.011 0.000 0.195 54 Q C 1.438 177.420 176.000 -0.030 0.000 0.964 54 Q CA 2.026 57.821 55.803 -0.013 0.000 0.833 54 Q CB 1.104 29.839 28.738 -0.006 0.000 0.910 54 Q HN -0.713 7.397 8.270 -0.002 0.159 0.465 55 V N -7.612 112.276 119.914 -0.043 0.000 3.252 55 V HA 0.188 4.261 4.120 -0.078 0.000 0.350 55 V C -2.017 174.023 176.094 -0.089 0.000 1.329 55 V CA -0.663 61.591 62.300 -0.077 0.000 1.258 55 V CB -0.306 31.457 31.823 -0.100 0.000 1.208 55 V HN 0.185 8.243 8.190 -0.033 0.113 0.462 56 A N -2.340 120.446 122.820 -0.058 0.000 2.567 56 A HA 0.206 4.612 4.320 -0.065 -0.126 0.291 56 A C -2.693 174.877 177.584 -0.024 0.000 1.048 56 A CA -0.444 51.564 52.037 -0.050 0.000 0.661 56 A CB 2.747 21.721 19.000 -0.044 0.000 1.288 56 A HN -0.913 7.110 8.150 -0.042 0.101 0.424 57 N N -0.546 118.145 118.700 -0.015 0.000 2.372 57 N HA 0.391 5.128 4.740 -0.005 0.000 0.285 57 N C -1.444 174.067 175.510 0.002 0.000 1.008 57 N CA -0.375 52.672 53.050 -0.005 0.000 0.880 57 N CB 3.612 42.098 38.487 -0.002 0.000 1.239 57 N HN 0.369 8.616 8.380 -0.017 0.123 0.484 58 M N 4.866 124.469 119.600 0.004 0.000 2.363 58 M HA 0.343 5.046 4.480 0.010 -0.217 0.343 58 M C -1.063 175.241 176.300 0.007 0.000 1.165 58 M CA -0.562 54.743 55.300 0.008 0.000 1.046 58 M CB 2.272 34.879 32.600 0.011 0.000 1.648 58 M HN 0.434 8.726 8.290 0.003 0.000 0.452 59 S N 3.091 118.795 115.700 0.007 0.000 2.616 59 S HA 0.165 4.638 4.470 0.005 0.000 0.277 59 S C -0.197 174.407 174.600 0.006 0.000 1.234 59 S CA -0.740 57.464 58.200 0.006 0.000 1.028 59 S CB 2.098 65.300 63.200 0.004 0.000 0.988 59 S HN -0.053 8.262 8.310 0.009 0.000 0.522 60 A N 2.952 125.775 122.820 0.005 0.000 2.640 60 A HA 0.138 4.462 4.320 0.006 0.000 0.282 60 A C -0.713 176.873 177.584 0.004 0.000 1.357 60 A CA 1.048 53.088 52.037 0.005 0.000 0.946 60 A CB -0.644 18.359 19.000 0.004 0.000 1.065 60 A HN 0.539 8.692 8.150 0.004 0.000 0.541 61 K N -2.890 117.513 120.400 0.004 0.000 2.937 61 K HA 0.008 4.330 4.320 0.004 0.000 0.194 61 K C -0.030 176.572 176.600 0.003 0.000 1.589 61 K CA 0.386 56.675 56.287 0.003 0.000 1.303 61 K CB 0.520 33.021 32.500 0.002 0.000 1.864 61 K HN -0.324 7.829 8.250 0.004 0.100 0.608 62 D N -0.372 120.029 120.400 0.003 0.000 2.144 62 D HA -0.031 4.610 4.640 0.001 0.000 0.207 62 D C 0.235 176.538 176.300 0.005 0.000 0.970 62 D CA 0.972 54.973 54.000 0.002 0.000 0.853 62 D CB 0.430 41.230 40.800 -0.001 0.000 1.007 62 D HN -0.132 8.240 8.370 0.003 0.000 0.469 63 G N -2.149 106.656 108.800 0.008 0.000 2.167 63 G HA2 -0.222 3.746 3.960 0.013 0.000 0.194 63 G HA3 -0.222 3.746 3.960 0.013 0.000 0.194 63 G C -2.017 172.893 174.900 0.017 0.000 1.027 63 G CA -0.156 44.952 45.100 0.013 0.000 0.717 63 G HN -0.226 8.068 8.290 0.007 0.000 0.501 64 T N -0.236 114.326 114.554 0.014 0.000 2.893 64 T HA 0.451 4.819 4.350 0.030 0.000 0.291 64 T C -1.527 173.185 174.700 0.020 0.000 1.028 64 T CA -1.517 60.594 62.100 0.018 0.000 0.995 64 T CB 2.490 71.359 68.868 0.001 0.000 1.051 64 T HN -0.646 7.600 8.240 0.009 0.000 0.470 65 C N 5.483 124.804 119.300 0.034 0.000 2.319 65 C HA 0.497 5.193 4.460 0.017 -0.226 0.335 65 C C -1.163 173.842 174.990 0.026 0.000 1.274 65 C CA -0.950 58.085 59.018 0.028 0.000 1.806 65 C CB 2.511 30.271 27.740 0.034 0.000 2.329 65 C HN 0.450 8.596 8.230 0.053 0.116 0.524 66 T N 2.111 116.671 114.554 0.009 0.000 2.824 66 T HA 0.314 4.674 4.350 0.017 0.000 0.282 66 T C -0.842 173.843 174.700 -0.025 0.000 0.993 66 T CA -2.053 60.051 62.100 0.006 0.000 0.967 66 T CB 1.888 70.765 68.868 0.015 0.000 0.960 66 T HN 0.831 8.957 8.240 0.005 0.116 0.441 67 L N 6.701 127.884 121.223 -0.066 0.000 2.485 67 L HA 0.091 4.483 4.340 -0.166 -0.152 0.275 67 L C -0.058 176.732 176.870 -0.132 0.000 1.207 67 L CA 0.816 55.544 54.840 -0.187 0.000 0.855 67 L CB 1.229 43.026 42.059 -0.437 0.000 1.114 67 L HN 0.679 8.885 8.230 -0.039 0.000 0.485 68 Q N 4.290 124.009 119.800 -0.135 0.000 2.697 68 Q HA -0.197 4.142 4.340 -0.002 0.000 0.196 68 Q C -0.170 175.858 176.000 0.046 0.000 1.121 68 Q CA 0.760 56.539 55.803 -0.040 0.000 1.151 68 Q CB 0.482 29.194 28.738 -0.045 0.000 1.250 68 Q HN 0.326 8.495 8.270 -0.168 0.000 0.658 69 D N -1.467 118.994 120.400 0.102 0.000 2.262 69 D HA -0.039 4.827 4.640 0.377 0.000 0.212 69 D C 1.126 177.522 176.300 0.160 0.000 0.964 69 D CA 2.767 56.882 54.000 0.192 0.000 0.875 69 D CB -0.033 40.826 40.800 0.098 0.000 0.996 69 D HN 0.620 9.023 8.370 0.055 0.000 0.497 70 C N -2.577 116.764 119.300 0.068 0.000 2.467 70 C HA -0.064 4.427 4.460 0.053 0.000 0.279 70 C C 1.698 176.698 174.990 0.017 0.000 1.347 70 C CA 1.022 60.064 59.018 0.040 0.000 1.748 70 C CB -0.118 27.630 27.740 0.014 0.000 1.977 70 C HN 0.166 8.421 8.230 0.043 0.000 0.501 71 M N 1.382 120.961 119.600 -0.035 0.000 2.279 71 M HA -0.263 4.162 4.480 -0.092 0.000 0.264 71 M C 2.053 178.272 176.300 -0.134 0.000 1.062 71 M CA 2.308 57.538 55.300 -0.116 0.000 1.099 71 M CB -1.265 31.217 32.600 -0.196 0.000 1.394 71 M HN -0.191 8.079 8.290 -0.033 0.000 0.426 72 Y N -1.182 119.075 120.300 -0.072 0.000 2.315 72 Y HA -0.395 4.092 4.550 -0.104 0.000 0.288 72 Y C 2.098 177.954 175.900 -0.073 0.000 1.154 72 Y CA 3.421 61.475 58.100 -0.078 0.000 1.229 72 Y CB -1.084 37.344 38.460 -0.053 0.000 0.980 72 Y HN -0.440 7.850 8.280 0.062 0.028 0.540 73 K N -4.170 116.284 120.400 0.091 0.000 2.281 73 K HA -0.249 4.104 4.320 0.054 0.000 0.203 73 K C 0.552 177.154 176.600 0.005 0.000 1.046 73 K CA 2.222 58.535 56.287 0.042 0.000 0.938 73 K CB -0.279 32.237 32.500 0.026 0.000 0.737 73 K HN -0.591 7.569 8.250 0.089 0.144 0.458 74 D N -1.871 118.505 120.400 -0.041 0.000 2.561 74 D HA 0.143 4.758 4.640 -0.043 0.000 0.232 74 D C -0.911 175.295 176.300 -0.156 0.000 1.198 74 D CA -0.289 53.663 54.000 -0.080 0.000 0.826 74 D CB 0.053 40.792 40.800 -0.101 0.000 0.992 74 D HN -0.372 7.804 8.370 -0.052 0.163 0.490 75 V N -0.980 118.868 119.914 -0.110 0.000 2.555 75 V HA 0.120 3.957 4.120 -0.472 0.000 0.302 75 V C -0.741 175.379 176.094 0.043 0.000 1.038 75 V CA -1.811 60.381 62.300 -0.179 0.000 0.887 75 V CB 0.855 32.620 31.823 -0.096 0.000 0.991 75 V HN -0.518 7.552 8.190 -0.030 0.102 0.434 76 Q N 5.571 125.504 119.800 0.222 0.000 2.195 76 Q HA 0.235 4.694 4.340 0.199 0.000 0.250 76 Q C -0.223 176.020 176.000 0.404 0.000 0.988 76 Q CA -1.079 54.912 55.803 0.313 0.000 0.911 76 Q CB 1.452 30.392 28.738 0.337 0.000 1.258 76 Q HN -0.247 8.187 8.270 0.275 0.000 0.475 77 K N -0.747 119.828 120.400 0.291 0.000 2.354 77 K HA 0.063 4.598 4.320 0.360 0.000 0.194 77 K C -0.126 176.643 176.600 0.283 0.000 1.045 77 K CA 0.348 56.806 56.287 0.285 0.000 1.026 77 K CB 0.784 33.385 32.500 0.168 0.000 0.866 77 K HN 0.193 8.578 8.250 0.225 0.000 0.530 78 D N 0.284 120.823 120.400 0.232 0.000 2.706 78 D HA 0.047 4.768 4.640 0.135 0.000 0.236 78 D C -2.048 174.328 176.300 0.127 0.000 1.231 78 D CA -0.709 53.383 54.000 0.153 0.000 0.828 78 D CB -0.387 40.473 40.800 0.100 0.000 1.015 78 D HN -0.280 8.230 8.370 0.233 0.000 0.484 79 W N -0.081 121.155 121.300 -0.106 0.000 2.356 79 W HA 0.164 4.595 4.660 -0.381 0.000 0.311 79 W C -1.208 175.098 176.519 -0.356 0.000 1.328 79 W CA -2.481 54.607 57.345 -0.429 0.000 1.251 79 W CB 0.730 29.538 29.460 -1.087 0.000 1.280 79 W HN -0.373 7.920 8.180 0.360 0.102 0.524 80 P HA -0.257 3.953 4.420 -0.350 0.000 0.218 80 P C 0.194 177.160 177.300 -0.558 0.000 1.146 80 P CA 2.126 64.858 63.100 -0.613 0.000 0.813 80 P CB -0.052 31.239 31.700 -0.681 0.000 0.778 81 G N -2.800 105.464 108.800 -0.893 0.000 2.446 81 G HA2 -0.205 3.593 3.960 -0.270 0.000 0.217 81 G HA3 -0.205 3.631 3.960 -0.207 0.000 0.217 81 G C 0.112 174.967 174.900 -0.074 0.000 1.168 81 G CA 0.653 45.535 45.100 -0.364 0.000 0.771 81 G HN 0.114 7.238 8.290 -1.876 0.040 0.551 82 Y N -1.613 118.764 120.300 0.128 0.000 2.260 82 Y HA 0.068 4.685 4.550 0.111 0.000 0.339 82 Y C -0.648 175.275 175.900 0.039 0.000 1.317 82 Y CA -1.392 56.773 58.100 0.107 0.000 1.514 82 Y CB 0.521 39.068 38.460 0.146 0.000 1.382 82 Y HN -0.711 7.336 8.280 -0.389 0.000 0.581 83 S N -2.246 113.590 115.700 0.227 0.000 4.471 83 S HA 0.033 4.557 4.470 0.090 0.000 0.191 83 S C -0.970 173.685 174.600 0.092 0.000 1.128 83 S CA -0.135 58.134 58.200 0.114 0.000 1.153 83 S CB 0.550 63.795 63.200 0.076 0.000 1.583 83 S HN 0.041 8.506 8.310 0.259 0.000 0.590 84 E N 1.441 121.688 120.200 0.078 0.000 3.902 84 E HA 0.111 4.490 4.350 0.047 0.000 0.247 84 E C 1.029 177.649 176.600 0.032 0.000 1.284 84 E CA 1.022 57.451 56.400 0.048 0.000 1.773 84 E CB 0.699 30.420 29.700 0.035 0.000 1.684 84 E HN -0.088 8.324 8.360 0.088 0.000 0.762 85 G N 0.156 108.976 108.800 0.033 0.000 2.432 85 G HA2 -0.231 3.735 3.960 0.009 0.000 0.219 85 G HA3 -0.231 3.745 3.960 0.026 0.000 0.219 85 G C 1.143 176.046 174.900 0.005 0.000 1.135 85 G CA 2.008 47.119 45.100 0.020 0.000 0.767 85 G HN 0.219 8.534 8.290 0.041 0.000 0.550 86 D N 0.132 120.545 120.400 0.022 0.000 2.162 86 D HA -0.099 4.519 4.640 -0.037 0.000 0.203 86 D C 2.403 178.578 176.300 -0.208 0.000 0.967 86 D CA 2.350 56.326 54.000 -0.039 0.000 0.840 86 D CB -0.361 40.506 40.800 0.111 0.000 0.972 86 D HN 0.320 8.703 8.370 0.061 0.023 0.482 87 Q N -0.184 119.549 119.800 -0.112 0.000 2.020 87 Q HA -0.419 3.758 4.340 -0.272 0.000 0.202 87 Q C 2.292 178.232 176.000 -0.100 0.000 0.982 87 Q CA 3.500 59.231 55.803 -0.121 0.000 0.838 87 Q CB -0.208 28.547 28.738 0.027 0.000 0.899 87 Q HN 0.055 8.245 8.270 0.001 0.080 0.423 88 Q N -2.010 117.758 119.800 -0.053 0.000 2.170 88 Q HA -0.287 4.032 4.340 -0.035 0.000 0.203 88 Q C 2.550 178.514 176.000 -0.060 0.000 0.976 88 Q CA 3.020 58.798 55.803 -0.042 0.000 0.858 88 Q CB -0.148 28.577 28.738 -0.022 0.000 0.907 88 Q HN -0.305 7.946 8.270 -0.031 0.000 0.433 89 L N -0.445 120.733 121.223 -0.075 0.000 2.093 89 L HA -0.208 4.099 4.340 -0.055 0.000 0.208 89 L C 1.822 178.635 176.870 -0.095 0.000 1.085 89 L CA 2.516 57.312 54.840 -0.073 0.000 0.755 89 L CB -0.280 41.742 42.059 -0.061 0.000 0.904 89 L HN -0.733 7.348 8.230 -0.077 0.102 0.435 90 L N -1.648 119.486 121.223 -0.149 0.000 2.217 90 L HA -0.287 3.992 4.340 -0.103 0.000 0.211 90 L C 1.386 178.195 176.870 -0.103 0.000 1.107 90 L CA 2.722 57.477 54.840 -0.142 0.000 0.783 90 L CB -0.376 41.535 42.059 -0.247 0.000 0.919 90 L HN -0.308 7.692 8.230 -0.191 0.115 0.442 91 K N -0.566 119.783 120.400 -0.086 0.000 1.991 91 K HA -0.410 3.876 4.320 -0.056 0.000 0.212 91 K C 2.318 178.870 176.600 -0.080 0.000 1.049 91 K CA 3.612 59.859 56.287 -0.065 0.000 0.932 91 K CB -0.404 32.070 32.500 -0.045 0.000 0.717 91 K HN -0.420 7.649 8.250 -0.089 0.128 0.441 92 R N -2.778 117.677 120.500 -0.074 0.000 2.159 92 R HA -0.260 4.039 4.340 -0.069 0.000 0.237 92 R C 2.507 178.742 176.300 -0.109 0.000 1.131 92 R CA 2.812 58.866 56.100 -0.076 0.000 0.982 92 R CB -0.685 29.579 30.300 -0.059 0.000 0.868 92 R HN -0.672 7.558 8.270 -0.066 0.000 0.453 93 V N 0.327 120.160 119.914 -0.134 0.000 2.379 93 V HA -0.322 3.692 4.120 -0.176 0.000 0.245 93 V C 1.890 177.771 176.094 -0.354 0.000 1.044 93 V CA 3.147 65.322 62.300 -0.208 0.000 1.036 93 V CB -0.655 31.067 31.823 -0.169 0.000 0.664 93 V HN -0.733 7.265 8.190 -0.114 0.123 0.453 94 L N -1.370 119.674 121.223 -0.299 0.000 2.131 94 L HA -0.453 3.580 4.340 -0.512 0.000 0.210 94 L C 2.444 179.185 176.870 -0.217 0.000 1.092 94 L CA 3.428 58.085 54.840 -0.305 0.000 0.759 94 L CB -0.782 41.189 42.059 -0.147 0.000 0.903 94 L HN 0.200 8.227 8.230 -0.204 0.080 0.435 95 V N -1.750 118.071 119.914 -0.154 0.000 2.307 95 V HA -0.358 3.792 4.120 -0.089 -0.084 0.245 95 V C 1.385 177.411 176.094 -0.113 0.000 1.045 95 V CA 2.548 64.784 62.300 -0.107 0.000 1.024 95 V CB -0.847 30.929 31.823 -0.078 0.000 0.651 95 V HN -0.446 7.637 8.190 -0.146 0.019 0.449 96 R N -4.057 116.363 120.500 -0.133 0.000 2.120 96 R HA -0.300 3.991 4.340 -0.082 0.000 0.234 96 R C 2.246 178.470 176.300 -0.127 0.000 1.123 96 R CA 2.240 58.272 56.100 -0.113 0.000 0.975 96 R CB -0.214 30.022 30.300 -0.107 0.000 0.866 96 R HN -0.725 7.456 8.270 -0.148 0.000 0.446 97 K N -3.142 117.131 120.400 -0.213 0.000 2.054 97 K HA -0.063 4.191 4.320 -0.110 0.000 0.207 97 K C 0.927 177.458 176.600 -0.116 0.000 1.031 97 K CA 0.377 56.546 56.287 -0.198 0.000 0.952 97 K CB 0.932 33.153 32.500 -0.466 0.000 0.775 97 K HN -0.485 7.575 8.250 -0.284 0.019 0.447 98 L N 0.742 121.882 121.223 -0.137 0.000 2.380 98 L HA 0.010 4.330 4.340 -0.032 0.000 0.273 98 L C -0.510 176.328 176.870 -0.054 0.000 1.138 98 L CA 0.039 54.841 54.840 -0.065 0.000 0.832 98 L CB 0.052 42.079 42.059 -0.053 0.000 1.124 98 L HN -0.094 7.907 8.230 -0.223 0.095 0.454 99 S N -0.567 115.114 115.700 -0.031 0.000 3.471 99 S HA -0.316 4.143 4.470 -0.018 0.000 0.577 99 S C -0.615 173.966 174.600 -0.031 0.000 0.626 99 S CA 0.896 59.080 58.200 -0.026 0.000 1.399 99 S CB 0.161 63.346 63.200 -0.025 0.000 0.984 99 S HN 0.428 8.725 8.310 -0.021 0.000 0.905 100 G N 3.712 112.497 108.800 -0.024 0.000 3.003 100 G HA2 0.368 4.311 3.960 -0.028 0.000 0.243 100 G HA3 0.368 4.311 3.960 -0.027 0.000 0.243 100 G C -2.592 172.298 174.900 -0.017 0.000 1.176 100 G CA -0.802 44.283 45.100 -0.025 0.000 0.812 100 G HN -0.209 8.070 8.290 -0.019 0.000 0.584 101 P HA 0.062 4.475 4.420 -0.012 0.000 0.276 101 P C -0.494 176.800 177.300 -0.009 0.000 1.264 101 P CA -0.478 62.614 63.100 -0.012 0.000 0.815 101 P CB 0.813 32.507 31.700 -0.011 0.000 1.121 102 S N -2.053 113.642 115.700 -0.007 0.000 2.349 102 S HA -0.178 4.288 4.470 -0.006 0.000 0.216 102 S C 0.561 175.159 174.600 -0.004 0.000 1.033 102 S CA 1.691 59.888 58.200 -0.006 0.000 1.021 102 S CB 0.190 63.387 63.200 -0.005 0.000 0.968 102 S HN 0.067 8.373 8.310 -0.007 0.000 0.426 103 S N -0.171 115.527 115.700 -0.004 0.000 2.745 103 S HA 0.106 4.575 4.470 -0.002 0.000 0.283 103 S C -0.897 173.701 174.600 -0.003 0.000 1.170 103 S CA -0.135 58.064 58.200 -0.003 0.000 1.119 103 S CB -0.890 62.309 63.200 -0.002 0.000 1.035 103 S HN -0.179 8.128 8.310 -0.004 0.000 0.483 104 G N 0.000 108.798 108.800 -0.003 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 104 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 104 G HN 0.000 8.289 8.290 -0.002 0.000 0.925