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 2daq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKLH YKQIVWVKLG NYRWWPAEIC NPRSVPLNIQ GLKHDLGDFP DATA SEQUENCE VFFFGSHDYY WVHQGRVFPY VEGDKSFAEG QTSINKTFKK ALEEAAKRFQ DATA SEQUENCE ELKASGPSSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 2 S N 0.395 116.090 115.700 -0.009 0.000 2.649 2 S HA 0.253 4.715 4.470 -0.014 0.000 0.274 2 S C -0.894 173.706 174.600 0.001 0.000 1.176 2 S CA -0.205 57.991 58.200 -0.007 0.000 0.988 2 S CB 0.805 64.003 63.200 -0.004 0.000 1.071 2 S HN -0.299 8.012 8.310 0.002 0.000 0.478 3 S N 6.298 121.998 115.700 -0.001 0.000 3.098 3 S HA -0.244 4.228 4.470 0.002 0.000 0.805 3 S C -0.233 174.372 174.600 0.008 0.000 0.883 3 S CA 0.276 58.478 58.200 0.003 0.000 1.384 3 S CB 0.443 63.646 63.200 0.005 0.000 1.040 3 S HN 0.573 8.880 8.310 -0.005 0.000 0.525 4 G N 3.169 111.974 108.800 0.009 0.000 2.460 4 G HA2 -0.222 3.746 3.960 0.013 0.000 0.259 4 G HA3 -0.222 3.747 3.960 0.014 0.000 0.259 4 G C -1.697 173.214 174.900 0.019 0.000 0.959 4 G CA 0.093 45.201 45.100 0.014 0.000 1.330 4 G HN 0.065 8.359 8.290 0.007 0.000 0.451 5 S N 0.591 116.302 115.700 0.019 0.000 2.668 5 S HA 0.321 4.816 4.470 0.041 0.000 0.277 5 S C -1.297 173.324 174.600 0.034 0.000 1.170 5 S CA 0.024 58.242 58.200 0.030 0.000 0.994 5 S CB 1.236 64.445 63.200 0.016 0.000 1.051 5 S HN -0.192 8.127 8.310 0.015 0.000 0.484 6 S N 3.282 119.010 115.700 0.048 0.000 2.742 6 S HA 0.092 4.595 4.470 0.054 0.000 0.159 6 S C -1.636 172.991 174.600 0.045 0.000 0.676 6 S CA 1.192 59.419 58.200 0.046 0.000 0.897 6 S CB 0.348 63.567 63.200 0.032 0.000 1.530 6 S HN 0.229 8.572 8.310 0.055 0.000 0.465 7 G N 1.357 110.192 108.800 0.058 0.000 2.361 7 G HA2 -0.093 3.881 3.960 0.024 0.000 0.299 7 G HA3 -0.093 3.882 3.960 0.026 0.000 0.299 7 G C -2.008 172.900 174.900 0.013 0.000 1.544 7 G CA 0.116 45.236 45.100 0.033 0.000 0.860 7 G HN -0.248 8.095 8.290 0.088 0.000 0.610 8 K N -2.122 118.270 120.400 -0.013 0.000 7.487 8 K HA -0.521 3.925 4.320 -0.008 -0.130 0.616 8 K C -0.875 175.642 176.600 -0.138 0.000 2.591 8 K CA 0.727 56.977 56.287 -0.063 0.000 1.991 8 K CB -0.080 32.356 32.500 -0.106 0.000 2.106 8 K HN 0.062 8.312 8.250 -0.000 0.000 0.261 9 L N 1.203 122.348 121.223 -0.130 0.000 2.452 9 L HA -0.138 4.142 4.340 -0.100 0.000 0.267 9 L C 0.403 176.993 176.870 -0.466 0.000 1.188 9 L CA 0.452 55.159 54.840 -0.222 0.000 0.821 9 L CB 0.624 42.532 42.059 -0.252 0.000 1.102 9 L HN 0.129 8.353 8.230 -0.010 0.000 0.470 10 H N 1.583 120.496 119.070 -0.263 0.000 2.572 10 H HA 0.200 4.493 4.556 -0.438 0.000 0.359 10 H C -0.916 174.267 175.328 -0.241 0.000 1.134 10 H CA -1.055 54.817 56.048 -0.293 0.000 1.187 10 H CB 3.036 32.706 29.762 -0.152 0.000 1.597 10 H HN -0.350 8.145 8.280 -0.070 -0.258 0.524 11 Y N -0.710 119.569 120.300 -0.035 0.000 2.844 11 Y HA -0.343 4.109 4.550 -0.163 0.000 0.350 11 Y C 0.845 176.722 175.900 -0.040 0.000 1.277 11 Y CA 0.712 58.766 58.100 -0.077 0.000 1.478 11 Y CB 0.158 38.600 38.460 -0.030 0.000 1.346 11 Y HN 0.114 8.085 8.280 -0.514 0.000 0.660 12 K N -3.620 116.867 120.400 0.145 0.000 3.451 12 K HA -0.504 4.124 4.320 0.069 -0.266 0.273 12 K C -1.813 174.823 176.600 0.060 0.000 0.944 12 K CA 0.876 57.208 56.287 0.076 0.000 0.734 12 K CB -2.512 30.018 32.500 0.051 0.000 1.437 12 K HN 0.320 8.658 8.250 0.146 0.000 0.454 13 Q N -1.616 118.220 119.800 0.060 0.000 2.271 13 Q HA 0.135 4.518 4.340 0.072 0.000 0.268 13 Q C -2.083 173.979 176.000 0.103 0.000 1.021 13 Q CA -1.477 54.367 55.803 0.068 0.000 0.802 13 Q CB 3.382 32.142 28.738 0.037 0.000 1.282 13 Q HN -0.676 7.627 8.270 0.055 0.000 0.431 14 I N 5.670 126.344 120.570 0.173 0.000 2.471 14 I HA 0.045 4.414 4.170 0.147 -0.110 0.286 14 I C -0.031 176.184 176.117 0.163 0.000 1.079 14 I CA -0.221 61.181 61.300 0.170 0.000 1.398 14 I CB -1.308 36.804 38.000 0.186 0.000 1.403 14 I HN 0.481 8.816 8.210 0.209 0.000 0.530 15 V N 1.742 121.703 119.914 0.077 0.000 3.165 15 V HA 0.812 5.188 4.120 0.241 -0.111 0.309 15 V C -2.109 174.020 176.094 0.059 0.000 1.267 15 V CA -2.713 59.678 62.300 0.151 0.000 1.067 15 V CB 3.787 35.729 31.823 0.199 0.000 1.082 15 V HN 1.125 9.203 8.190 0.014 0.121 0.451 16 W N -2.028 119.472 121.300 0.334 0.000 2.520 16 W HA 0.121 4.971 4.660 0.317 0.000 0.323 16 W C -1.534 175.218 176.519 0.388 0.000 1.062 16 W CA -0.453 57.126 57.345 0.389 0.000 1.215 16 W CB 2.708 32.415 29.460 0.413 0.000 1.340 16 W HN 0.485 9.024 8.180 0.624 0.015 0.516 17 V N 2.089 122.296 119.914 0.489 0.000 2.398 17 V HA 0.175 4.382 4.120 0.146 0.000 0.286 17 V C -1.381 174.687 176.094 -0.044 0.000 1.026 17 V CA -1.692 60.683 62.300 0.125 0.000 0.868 17 V CB 3.284 34.896 31.823 -0.352 0.000 0.982 17 V HN 1.124 9.514 8.190 0.531 0.119 0.443 18 K N 7.074 127.236 120.400 -0.398 0.000 2.258 18 K HA 0.009 3.063 4.320 -2.109 0.000 0.284 18 K C -0.795 175.483 176.600 -0.537 0.000 1.051 18 K CA 0.525 56.152 56.287 -1.099 0.000 0.923 18 K CB 0.331 32.214 32.500 -1.029 0.000 1.046 18 K HN 0.340 8.496 8.250 -0.158 0.000 0.474 19 L N 3.976 124.853 121.223 -0.576 0.000 2.519 19 L HA 0.351 4.567 4.340 -0.208 0.000 0.194 19 L C 0.472 177.171 176.870 -0.284 0.000 1.072 19 L CA 0.277 54.938 54.840 -0.297 0.000 0.845 19 L CB 1.198 43.143 42.059 -0.191 0.000 1.138 19 L HN 0.480 8.192 8.230 -0.864 0.000 0.487 20 G N -3.940 104.661 108.800 -0.331 0.000 2.376 20 G HA2 -0.167 3.677 3.960 -0.194 0.000 0.302 20 G HA3 -0.167 3.690 3.960 -0.172 0.000 0.302 20 G C -2.318 172.471 174.900 -0.185 0.000 1.586 20 G CA -0.254 44.715 45.100 -0.217 0.000 0.907 20 G HN -0.674 7.358 8.290 -0.430 0.000 0.655 21 N N -1.719 116.920 118.700 -0.102 0.000 6.746 21 N HA -0.366 4.380 4.740 0.010 0.000 0.415 21 N C -0.283 175.234 175.510 0.011 0.000 0.941 21 N CA 0.921 53.920 53.050 -0.084 0.000 1.510 21 N CB -0.082 38.240 38.487 -0.275 0.000 0.796 21 N HN -0.000 8.342 8.380 -0.063 0.000 0.371 22 Y N -4.521 115.889 120.300 0.184 0.000 2.446 22 Y HA -0.367 4.324 4.550 0.236 0.000 0.287 22 Y C -0.259 175.837 175.900 0.325 0.000 1.159 22 Y CA 1.404 59.639 58.100 0.225 0.000 1.297 22 Y CB -0.368 38.188 38.460 0.159 0.000 0.974 22 Y HN 0.121 8.491 8.280 0.149 0.000 0.557 23 R N -0.246 120.145 120.500 -0.182 0.000 2.543 23 R HA -0.031 4.557 4.340 0.413 0.000 0.277 23 R C -1.662 174.837 176.300 0.331 0.000 1.074 23 R CA 0.528 56.689 56.100 0.102 0.000 1.076 23 R CB 0.905 31.105 30.300 -0.168 0.000 0.993 23 R HN -0.544 7.221 8.270 -0.763 0.047 0.459 24 W N 1.128 122.491 121.300 0.105 0.000 3.179 24 W HA 0.104 4.821 4.660 0.095 0.000 0.372 24 W C -1.725 174.898 176.519 0.173 0.000 1.137 24 W CA -0.184 57.234 57.345 0.121 0.000 1.100 24 W CB 3.701 33.175 29.460 0.024 0.000 1.503 24 W HN -0.291 8.217 8.180 0.548 0.000 0.601 25 W N 0.040 121.523 121.300 0.305 0.000 3.615 25 W HA 0.347 4.938 4.660 -0.115 0.000 0.319 25 W C -3.125 173.526 176.519 0.219 0.000 1.172 25 W CA -1.880 55.498 57.345 0.055 0.000 1.240 25 W CB 3.471 32.814 29.460 -0.195 0.000 1.313 25 W HN 0.244 8.868 8.180 0.739 0.000 0.487 26 P HA 0.272 4.507 4.420 -0.307 0.000 0.274 26 P C -2.225 174.988 177.300 -0.145 0.000 1.231 26 P CA -0.362 62.602 63.100 -0.228 0.000 0.790 26 P CB 0.904 32.290 31.700 -0.523 0.000 0.951 27 A N -2.459 120.150 122.820 -0.351 0.000 2.586 27 A HA 0.358 3.521 4.320 -2.029 -0.060 0.290 27 A C -2.941 174.340 177.584 -0.504 0.000 1.086 27 A CA -0.572 50.929 52.037 -0.894 0.000 0.665 27 A CB 4.249 22.789 19.000 -0.766 0.000 1.279 27 A HN 0.825 8.822 8.150 -0.256 0.000 0.423 28 E N 0.032 119.924 120.200 -0.515 0.000 2.246 28 E HA 0.793 5.294 4.350 0.002 -0.150 0.266 28 E C -1.166 175.441 176.600 0.012 0.000 0.880 28 E CA -2.296 54.072 56.400 -0.053 0.000 0.762 28 E CB 4.030 33.865 29.700 0.225 0.000 1.180 28 E HN -0.160 7.761 8.360 -0.731 0.000 0.416 29 I N 7.047 127.625 120.570 0.014 0.000 2.683 29 I HA -0.372 3.843 4.170 0.074 0.000 0.286 29 I C -0.746 175.411 176.117 0.068 0.000 1.175 29 I CA 2.117 63.415 61.300 -0.004 0.000 1.429 29 I CB -0.018 37.805 38.000 -0.295 0.000 1.371 29 I HN 0.485 8.693 8.210 -0.002 0.000 0.569 30 C N 7.643 126.990 119.300 0.079 0.000 2.564 30 C HA 0.288 4.843 4.460 -0.004 -0.097 0.381 30 C C -1.111 173.762 174.990 -0.195 0.000 1.297 30 C CA -1.476 57.531 59.018 -0.018 0.000 1.846 30 C CB 3.245 30.972 27.740 -0.021 0.000 2.198 30 C HN 1.028 9.184 8.230 0.093 0.130 0.507 31 N N 0.634 119.042 118.700 -0.487 0.000 2.472 31 N HA 0.233 3.884 4.740 -1.815 0.000 0.289 31 N C -1.296 173.889 175.510 -0.541 0.000 1.156 31 N CA -1.588 50.872 53.050 -0.984 0.000 0.940 31 N CB -0.156 37.783 38.487 -0.914 0.000 1.200 31 N HN -0.021 8.143 8.380 -0.359 0.000 0.511 32 P HA 0.010 4.332 4.420 -0.164 0.000 0.231 32 P C -0.626 176.588 177.300 -0.144 0.000 1.168 32 P CA 1.513 64.526 63.100 -0.146 0.000 0.779 32 P CB 0.550 32.326 31.700 0.127 0.000 0.844 33 R N -5.185 115.195 120.500 -0.200 0.000 2.240 33 R HA 0.003 4.281 4.340 -0.102 0.000 0.203 33 R C 1.094 177.288 176.300 -0.176 0.000 1.011 33 R CA 0.565 56.575 56.100 -0.149 0.000 1.007 33 R CB -0.388 29.836 30.300 -0.127 0.000 0.911 33 R HN 0.031 8.097 8.270 -0.289 0.031 0.468 34 S N -2.380 113.175 115.700 -0.243 0.000 2.355 34 S HA -0.033 4.322 4.470 -0.192 0.000 0.216 34 S C 0.766 175.183 174.600 -0.304 0.000 1.037 34 S CA 1.626 59.679 58.200 -0.246 0.000 0.955 34 S CB 1.406 64.450 63.200 -0.260 0.000 0.877 34 S HN -0.663 7.302 8.310 -0.299 0.165 0.488 35 V N 1.126 120.784 119.914 -0.427 0.000 3.178 35 V HA -0.009 3.609 4.120 -0.837 0.000 0.306 35 V C -2.179 173.706 176.094 -0.349 0.000 1.107 35 V CA -1.614 60.307 62.300 -0.632 0.000 1.195 35 V CB -0.479 30.847 31.823 -0.829 0.000 0.993 35 V HN -0.689 7.250 8.190 -0.418 0.000 0.493 36 P HA 0.171 4.521 4.420 -0.116 0.000 0.274 36 P C 0.131 177.386 177.300 -0.075 0.000 1.237 36 P CA -1.413 61.606 63.100 -0.135 0.000 0.793 36 P CB 0.803 32.460 31.700 -0.073 0.000 0.977 37 L N 1.958 123.160 121.223 -0.036 0.000 2.089 37 L HA -0.409 3.931 4.340 0.001 0.000 0.213 37 L C 1.676 178.559 176.870 0.022 0.000 1.079 37 L CA 3.928 58.765 54.840 -0.005 0.000 0.758 37 L CB -1.265 40.791 42.059 -0.006 0.000 0.891 37 L HN 0.470 8.677 8.230 -0.038 0.000 0.433 38 N N -1.833 116.880 118.700 0.021 0.000 2.096 38 N HA -0.333 4.431 4.740 0.040 0.000 0.195 38 N C 2.395 177.956 175.510 0.085 0.000 1.017 38 N CA 3.076 56.153 53.050 0.046 0.000 0.870 38 N CB -0.685 37.834 38.487 0.052 0.000 1.024 38 N HN 0.300 8.680 8.380 0.007 0.005 0.434 39 I N -1.413 119.209 120.570 0.087 0.000 2.206 39 I HA -0.302 4.007 4.170 0.232 0.000 0.239 39 I C 1.870 178.191 176.117 0.340 0.000 1.078 39 I CA 1.062 62.476 61.300 0.191 0.000 1.367 39 I CB -1.037 36.989 38.000 0.044 0.000 1.078 39 I HN 0.029 8.150 8.210 0.024 0.103 0.413 40 Q N 0.286 120.225 119.800 0.232 0.000 2.082 40 Q HA -0.440 4.197 4.340 0.496 0.000 0.211 40 Q C 2.313 178.362 176.000 0.081 0.000 1.002 40 Q CA 2.982 58.927 55.803 0.237 0.000 0.868 40 Q CB -0.370 28.428 28.738 0.101 0.000 0.931 40 Q HN -0.257 8.077 8.270 0.107 0.000 0.414 41 G N -3.229 105.601 108.800 0.051 0.000 2.550 41 G HA2 -0.276 3.668 3.960 -0.027 0.000 0.222 41 G HA3 -0.276 3.692 3.960 0.013 0.000 0.222 41 G C 0.021 174.893 174.900 -0.048 0.000 1.113 41 G CA 0.624 45.722 45.100 -0.003 0.000 0.748 41 G HN 0.125 8.339 8.290 0.062 0.113 0.585 42 L N 0.367 121.590 121.223 -0.000 0.000 2.601 42 L HA -0.307 4.019 4.340 -0.025 0.000 0.277 42 L C -0.546 176.104 176.870 -0.367 0.000 1.219 42 L CA 0.136 54.928 54.840 -0.079 0.000 0.915 42 L CB 0.480 42.639 42.059 0.167 0.000 1.160 42 L HN -0.216 7.930 8.230 0.125 0.159 0.494 43 K N 2.984 123.242 120.400 -0.237 0.000 2.132 43 K HA -0.150 4.024 4.320 -0.243 0.000 0.240 43 K C -1.227 175.212 176.600 -0.267 0.000 1.036 43 K CA 0.372 56.523 56.287 -0.226 0.000 0.888 43 K CB 0.967 33.399 32.500 -0.112 0.000 1.071 43 K HN -0.003 8.169 8.250 -0.129 0.000 0.502 44 H N -2.810 116.052 119.070 -0.346 0.000 2.917 44 H HA 0.174 4.609 4.556 -0.202 0.000 0.269 44 H C -1.891 173.342 175.328 -0.158 0.000 1.488 44 H CA -0.362 55.518 56.048 -0.279 0.000 1.173 44 H CB 1.041 30.543 29.762 -0.432 0.000 1.868 44 H HN -0.129 8.138 8.280 -0.022 0.000 0.600 45 D N -0.890 119.022 120.400 -0.815 0.000 3.106 45 D HA 0.289 4.607 4.640 -0.536 0.000 0.216 45 D C -1.587 174.224 176.300 -0.815 0.000 1.540 45 D CA 0.670 54.272 54.000 -0.662 0.000 1.389 45 D CB 2.254 42.887 40.800 -0.279 0.000 1.080 45 D HN 0.231 8.254 8.370 -0.580 0.000 0.270 46 L N -1.875 119.104 121.223 -0.406 0.000 2.612 46 L HA 0.214 4.542 4.340 -0.021 0.000 0.256 46 L C 0.547 177.459 176.870 0.070 0.000 0.949 46 L CA 0.198 54.977 54.840 -0.102 0.000 0.867 46 L CB 2.353 44.374 42.059 -0.063 0.000 1.417 46 L HN -0.336 7.748 8.230 -0.244 0.000 0.414 47 G N 3.404 112.310 108.800 0.176 0.000 3.078 47 G HA2 -0.479 3.597 3.960 0.192 0.000 0.227 47 G HA3 -0.479 3.543 3.960 0.103 0.000 0.227 47 G C -0.137 174.863 174.900 0.167 0.000 1.306 47 G CA 0.442 45.643 45.100 0.168 0.000 0.841 47 G HN 0.618 9.040 8.290 0.221 0.000 0.530 48 D N 4.687 125.165 120.400 0.130 0.000 2.772 48 D HA -0.226 4.334 4.640 -0.308 -0.105 0.227 48 D C -0.162 176.364 176.300 0.376 0.000 1.114 48 D CA 2.108 56.155 54.000 0.078 0.000 0.832 48 D CB -0.469 40.495 40.800 0.272 0.000 1.154 48 D HN -0.179 8.185 8.370 0.129 0.084 0.514 49 F N 0.851 121.034 119.950 0.389 0.000 2.598 49 F HA 0.493 5.228 4.527 0.346 0.000 0.327 49 F C -2.750 172.896 175.800 -0.257 0.000 1.057 49 F CA -4.168 53.941 58.000 0.182 0.000 0.957 49 F CB 0.091 39.185 39.000 0.156 0.000 1.278 49 F HN -0.374 7.226 8.300 -1.168 0.000 0.484 50 P HA 0.444 4.571 4.420 -0.864 -0.226 0.281 50 P C -0.995 176.291 177.300 -0.023 0.000 1.252 50 P CA -0.610 62.081 63.100 -0.682 0.000 0.778 50 P CB -0.061 31.068 31.700 -0.952 0.000 0.895 51 V N -1.594 118.395 119.914 0.125 0.000 2.789 51 V HA 0.472 4.904 4.120 0.203 -0.190 0.311 51 V C -2.237 174.076 176.094 0.365 0.000 1.073 51 V CA -2.022 60.435 62.300 0.262 0.000 0.921 51 V CB 4.084 36.104 31.823 0.329 0.000 1.009 51 V HN 0.299 8.537 8.190 0.081 0.000 0.426 52 F N 5.568 125.571 119.950 0.089 0.000 2.404 52 F HA 0.463 5.123 4.527 -0.025 -0.148 0.354 52 F C -1.929 173.784 175.800 -0.144 0.000 1.122 52 F CA -3.152 54.844 58.000 -0.008 0.000 1.080 52 F CB 2.791 41.786 39.000 -0.007 0.000 1.131 52 F HN 0.313 8.766 8.300 0.255 0.000 0.471 53 F N 8.038 127.518 119.950 -0.782 0.000 2.413 53 F HA 0.134 4.384 4.527 -0.462 0.000 0.359 53 F C -0.399 174.999 175.800 -0.669 0.000 1.122 53 F CA -1.455 56.194 58.000 -0.584 0.000 1.160 53 F CB -0.563 38.260 39.000 -0.296 0.000 1.146 53 F HN 0.721 8.803 8.300 -0.181 0.110 0.514 54 F N 2.581 122.483 119.950 -0.081 0.000 2.532 54 F HA -0.133 4.360 4.527 -0.056 0.000 0.323 54 F C 2.140 178.165 175.800 0.375 0.000 1.234 54 F CA 1.429 59.472 58.000 0.071 0.000 1.323 54 F CB -0.047 38.979 39.000 0.043 0.000 1.183 54 F HN -0.481 7.444 8.300 -0.624 0.000 0.589 55 G N 1.259 110.382 108.800 0.539 0.000 3.639 55 G HA2 -0.561 3.566 3.960 0.278 0.000 0.224 55 G HA3 -0.561 3.770 3.960 0.617 0.000 0.224 55 G C 0.239 174.954 174.900 -0.308 0.000 1.339 55 G CA 1.633 46.918 45.100 0.308 0.000 0.933 55 G HN 0.289 8.981 8.290 0.669 0.000 0.568 56 S N 4.139 119.734 115.700 -0.175 0.000 2.371 56 S HA -0.068 4.189 4.470 -0.354 0.000 0.221 56 S C 0.177 174.509 174.600 -0.447 0.000 1.036 56 S CA 1.156 59.142 58.200 -0.357 0.000 0.965 56 S CB 1.646 64.681 63.200 -0.274 0.000 0.845 56 S HN 0.020 8.335 8.310 0.132 0.074 0.475 57 H N -2.710 116.191 119.070 -0.282 0.000 3.140 57 H HA -0.298 3.469 4.556 -1.424 -0.065 0.359 57 H C -2.141 172.985 175.328 -0.336 0.000 1.304 57 H CA 0.248 56.059 56.048 -0.396 0.000 1.246 57 H CB -2.775 27.076 29.762 0.147 0.000 1.541 57 H HN 0.518 8.523 8.280 -0.273 0.110 0.449 58 D N -1.403 118.686 120.400 -0.518 0.000 2.859 58 D HA 0.177 4.477 4.640 -0.566 0.000 0.223 58 D C -1.498 174.233 176.300 -0.948 0.000 1.218 58 D CA -0.915 52.676 54.000 -0.682 0.000 0.850 58 D CB 3.201 43.641 40.800 -0.601 0.000 1.656 58 D HN -0.477 7.491 8.370 -0.670 0.000 0.484 59 Y N -1.157 118.764 120.300 -0.632 0.000 2.352 59 Y HA 0.838 5.516 4.550 -0.229 -0.265 0.326 59 Y C 0.026 175.364 175.900 -0.938 0.000 1.166 59 Y CA -0.938 56.856 58.100 -0.510 0.000 1.182 59 Y CB 2.068 40.394 38.460 -0.224 0.000 1.216 59 Y HN 0.148 8.071 8.280 -0.596 0.000 0.474 60 Y N -0.976 119.362 120.300 0.064 0.000 2.656 60 Y HA 0.185 4.800 4.550 0.108 0.000 0.334 60 Y C -2.028 173.863 175.900 -0.016 0.000 1.179 60 Y CA -1.461 56.653 58.100 0.022 0.000 1.050 60 Y CB 4.214 42.602 38.460 -0.120 0.000 1.308 60 Y HN 0.064 8.385 8.280 0.069 0.000 0.456 61 W N 1.060 122.513 121.300 0.255 0.000 2.294 61 W HA 0.432 5.417 4.660 0.190 -0.212 0.314 61 W C -0.396 176.165 176.519 0.071 0.000 1.044 61 W CA -0.764 56.675 57.345 0.156 0.000 1.284 61 W CB 0.644 30.176 29.460 0.120 0.000 1.231 61 W HN 0.215 8.748 8.180 0.590 0.000 0.419 62 V N 0.649 120.665 119.914 0.169 0.000 2.656 62 V HA 0.554 4.689 4.120 0.024 0.000 0.307 62 V C -0.636 175.399 176.094 -0.098 0.000 1.051 62 V CA -3.376 58.966 62.300 0.071 0.000 0.893 62 V CB 2.926 34.860 31.823 0.185 0.000 0.999 62 V HN -0.081 8.170 8.190 0.102 0.000 0.426 63 H N 3.463 122.436 119.070 -0.161 0.000 2.815 63 H HA -0.021 4.479 4.556 -0.258 -0.098 0.389 63 H C -0.659 174.477 175.328 -0.321 0.000 1.585 63 H CA -0.430 55.486 56.048 -0.220 0.000 1.472 63 H CB 0.391 30.104 29.762 -0.083 0.000 1.519 63 H HN -0.103 8.120 8.280 -0.102 -0.004 0.603 64 Q N 0.050 119.773 119.800 -0.128 0.000 2.257 64 Q HA 0.022 4.396 4.340 0.056 0.000 0.262 64 Q C -0.296 175.653 176.000 -0.085 0.000 0.997 64 Q CA -0.447 55.346 55.803 -0.017 0.000 0.873 64 Q CB 1.862 30.714 28.738 0.190 0.000 1.312 64 Q HN 0.101 8.346 8.270 -0.040 0.000 0.450 65 G N 3.359 112.154 108.800 -0.008 0.000 2.254 65 G HA2 -0.216 3.711 3.960 -0.056 0.000 0.225 65 G HA3 -0.216 3.686 3.960 -0.098 0.000 0.225 65 G C 0.381 175.259 174.900 -0.038 0.000 1.003 65 G CA 0.152 45.215 45.100 -0.062 0.000 0.622 65 G HN 0.608 8.955 8.290 0.094 0.000 0.507 66 R N -0.456 120.022 120.500 -0.038 0.000 2.276 66 R HA 0.110 4.525 4.340 0.126 0.000 0.196 66 R C -0.521 175.968 176.300 0.315 0.000 0.961 66 R CA 0.296 56.450 56.100 0.090 0.000 1.024 66 R CB 0.689 30.989 30.300 0.001 0.000 0.940 66 R HN 0.226 8.359 8.270 -0.102 0.076 0.480 67 V N -3.449 116.643 119.914 0.297 0.000 2.612 67 V HA 0.364 5.019 4.120 0.597 -0.176 0.301 67 V C -1.672 174.661 176.094 0.399 0.000 1.046 67 V CA -2.631 59.932 62.300 0.437 0.000 0.946 67 V CB 1.279 33.325 31.823 0.372 0.000 1.003 67 V HN -0.708 7.564 8.190 0.202 0.039 0.459 68 F N 2.537 122.736 119.950 0.415 0.000 2.507 68 F HA 0.476 5.149 4.527 0.242 0.000 0.327 68 F C -2.048 173.976 175.800 0.374 0.000 1.068 68 F CA -3.132 55.066 58.000 0.331 0.000 0.965 68 F CB 2.983 42.130 39.000 0.245 0.000 1.192 68 F HN -0.466 8.421 8.300 0.877 -0.062 0.476 69 P HA -0.003 4.616 4.420 0.333 0.000 0.276 69 P C -1.979 175.596 177.300 0.457 0.000 1.253 69 P CA -0.469 62.848 63.100 0.363 0.000 0.766 69 P CB -0.047 31.796 31.700 0.238 0.000 0.845 70 Y N 6.491 126.933 120.300 0.238 0.000 2.393 70 Y HA -0.130 4.664 4.550 0.406 0.000 0.338 70 Y C -1.534 174.376 175.900 0.017 0.000 1.029 70 Y CA 0.583 58.755 58.100 0.120 0.000 1.239 70 Y CB 0.642 38.975 38.460 -0.211 0.000 1.170 70 Y HN -0.532 8.010 8.280 0.436 0.000 0.515 71 V N 8.075 127.746 119.914 -0.406 0.000 3.170 71 V HA 0.065 4.110 4.120 -0.124 0.000 0.309 71 V C -0.359 175.238 176.094 -0.830 0.000 1.071 71 V CA -0.730 61.345 62.300 -0.375 0.000 1.063 71 V CB 0.961 32.693 31.823 -0.152 0.000 1.123 71 V HN 0.157 8.177 8.190 -0.284 0.000 0.464 72 E N 1.037 120.983 120.200 -0.424 0.000 2.280 72 E HA 0.044 4.063 4.350 -0.552 0.000 0.197 72 E C 1.242 177.753 176.600 -0.149 0.000 0.913 72 E CA 1.175 57.372 56.400 -0.338 0.000 0.995 72 E CB 0.994 30.687 29.700 -0.012 0.000 0.991 72 E HN 0.282 8.547 8.360 -0.157 0.000 0.484 73 G N 1.698 110.465 108.800 -0.054 0.000 3.197 73 G HA2 -0.089 3.857 3.960 -0.023 0.000 0.257 73 G HA3 -0.089 3.872 3.960 0.001 0.000 0.257 73 G C -1.275 173.595 174.900 -0.051 0.000 0.835 73 G CA 0.347 45.430 45.100 -0.029 0.000 2.001 73 G HN 0.062 8.346 8.290 -0.010 0.000 0.625 74 D N -0.625 119.724 120.400 -0.086 0.000 3.225 74 D HA 0.004 4.608 4.640 -0.059 0.000 0.295 74 D C -2.346 173.892 176.300 -0.104 0.000 1.051 74 D CA 0.344 54.297 54.000 -0.078 0.000 0.715 74 D CB 1.916 42.680 40.800 -0.060 0.000 1.500 74 D HN -0.499 7.741 8.370 -0.113 0.063 0.483 75 K N -0.761 119.599 120.400 -0.066 0.000 3.156 75 K HA 0.097 4.390 4.320 -0.045 0.000 0.253 75 K C -1.293 175.307 176.600 0.001 0.000 2.437 75 K CA 0.143 56.408 56.287 -0.036 0.000 1.524 75 K CB 0.983 33.468 32.500 -0.026 0.000 2.703 75 K HN 0.113 8.329 8.250 -0.057 0.000 0.495 76 S N -0.036 115.639 115.700 -0.041 0.000 3.356 76 S HA -0.306 4.097 4.470 -0.113 0.000 0.376 76 S C -1.073 173.443 174.600 -0.140 0.000 0.924 76 S CA 1.270 59.404 58.200 -0.110 0.000 1.316 76 S CB -1.105 62.004 63.200 -0.152 0.000 0.922 76 S HN 0.089 8.370 8.310 -0.048 0.000 0.553 77 F N -0.342 119.517 119.950 -0.152 0.000 1.672 77 F HA -0.119 4.305 4.527 -0.171 0.000 0.328 77 F C -1.275 174.432 175.800 -0.156 0.000 1.159 77 F CA 0.916 58.807 58.000 -0.182 0.000 1.244 77 F CB 0.559 39.394 39.000 -0.275 0.000 1.831 77 F HN 0.021 8.325 8.300 0.007 0.000 0.230 78 A N 1.838 124.715 122.820 0.095 0.000 3.064 78 A HA 0.371 4.659 4.320 -0.053 0.000 0.339 78 A C -2.056 175.508 177.584 -0.032 0.000 1.078 78 A CA -0.159 51.868 52.037 -0.017 0.000 0.869 78 A CB -0.305 18.676 19.000 -0.032 0.000 1.067 78 A HN -0.084 8.129 8.150 0.104 0.000 0.480 79 E N -0.526 119.648 120.200 -0.044 0.000 2.972 79 E HA -0.071 4.245 4.350 -0.057 0.000 0.311 79 E C -1.429 175.142 176.600 -0.048 0.000 1.132 79 E CA 0.784 57.157 56.400 -0.045 0.000 0.912 79 E CB 2.876 32.559 29.700 -0.028 0.000 1.174 79 E HN 0.126 8.459 8.360 -0.045 0.000 0.462 80 G N 3.211 111.983 108.800 -0.047 0.000 2.730 80 G HA2 -0.126 3.810 3.960 -0.040 0.000 0.644 80 G HA3 -0.126 3.803 3.960 -0.051 0.000 0.644 80 G C -1.145 173.729 174.900 -0.044 0.000 1.168 80 G CA -0.240 44.833 45.100 -0.045 0.000 1.240 80 G HN 0.204 8.467 8.290 -0.045 0.000 0.551 81 Q N 0.321 120.099 119.800 -0.037 0.000 2.449 81 Q HA -0.263 4.061 4.340 -0.027 0.000 0.300 81 Q C -1.639 174.341 176.000 -0.035 0.000 1.317 81 Q CA 0.786 56.570 55.803 -0.032 0.000 0.836 81 Q CB 0.179 28.898 28.738 -0.031 0.000 0.935 81 Q HN 0.082 8.332 8.270 -0.033 0.000 0.305 82 T N -0.466 114.069 114.554 -0.032 0.000 2.916 82 T HA 0.228 4.559 4.350 -0.030 0.000 0.298 82 T C -0.647 174.042 174.700 -0.018 0.000 1.031 82 T CA -0.666 61.415 62.100 -0.032 0.000 0.993 82 T CB 0.862 69.698 68.868 -0.052 0.000 1.045 82 T HN -0.122 8.101 8.240 -0.028 0.000 0.454 83 S N 6.579 122.274 115.700 -0.008 0.000 2.751 83 S HA 0.273 4.744 4.470 0.003 0.000 0.247 83 S C -0.011 174.600 174.600 0.017 0.000 1.103 83 S CA -0.211 57.992 58.200 0.004 0.000 1.090 83 S CB 0.507 63.710 63.200 0.004 0.000 0.928 83 S HN 0.462 8.767 8.310 -0.008 0.000 0.502 84 I N 2.056 122.637 120.570 0.018 0.000 2.405 84 I HA -0.112 4.089 4.170 0.052 0.000 0.236 84 I C -0.557 175.592 176.117 0.054 0.000 1.071 84 I CA 0.846 62.173 61.300 0.044 0.000 1.398 84 I CB 0.915 38.945 38.000 0.051 0.000 1.162 84 I HN -0.772 7.439 8.210 0.003 0.000 0.432 85 N N -1.583 117.145 118.700 0.047 0.000 2.411 85 N HA -0.206 4.562 4.740 0.047 0.000 0.286 85 N C -1.971 173.596 175.510 0.094 0.000 1.382 85 N CA 0.909 53.993 53.050 0.058 0.000 0.630 85 N CB -0.081 38.435 38.487 0.047 0.000 0.904 85 N HN -0.118 8.278 8.380 0.027 0.000 0.516 86 K N 2.207 122.683 120.400 0.128 0.000 2.556 86 K HA 0.258 4.669 4.320 0.151 0.000 0.289 86 K C 0.415 177.154 176.600 0.233 0.000 1.040 86 K CA -0.814 55.584 56.287 0.185 0.000 0.894 86 K CB 1.470 34.110 32.500 0.234 0.000 1.547 86 K HN -0.329 7.990 8.250 0.115 0.000 0.417 87 T N 3.143 117.875 114.554 0.296 0.000 2.685 87 T HA -0.316 4.184 4.350 0.250 0.000 0.268 87 T C 1.340 176.286 174.700 0.411 0.000 1.034 87 T CA 3.779 66.099 62.100 0.366 0.000 1.149 87 T CB -0.426 68.681 68.868 0.399 0.000 0.860 87 T HN 0.283 8.687 8.240 0.274 0.000 0.449 88 F N 2.359 122.417 119.950 0.180 0.000 2.032 88 F HA -0.466 3.001 4.527 -1.766 0.000 0.297 88 F C 1.596 177.207 175.800 -0.315 0.000 1.125 88 F CA 1.908 59.586 58.000 -0.537 0.000 1.202 88 F CB -0.365 38.487 39.000 -0.246 0.000 0.958 88 F HN 0.039 8.717 8.300 0.636 0.004 0.491 89 K N -1.170 119.296 120.400 0.109 0.000 2.059 89 K HA -0.565 3.697 4.320 -0.098 0.000 0.212 89 K C 2.049 178.666 176.600 0.029 0.000 1.050 89 K CA 3.704 59.989 56.287 -0.004 0.000 0.927 89 K CB -0.502 31.997 32.500 -0.003 0.000 0.714 89 K HN -0.396 7.946 8.250 0.152 0.000 0.447 90 K N -2.308 118.144 120.400 0.086 0.000 2.113 90 K HA -0.312 4.052 4.320 0.073 0.000 0.208 90 K C 1.944 178.602 176.600 0.096 0.000 1.047 90 K CA 3.501 59.849 56.287 0.103 0.000 0.928 90 K CB -0.267 32.324 32.500 0.151 0.000 0.716 90 K HN -0.626 7.640 8.250 0.123 0.059 0.446 91 A N -0.172 122.704 122.820 0.093 0.000 1.898 91 A HA -0.238 4.273 4.320 0.219 -0.060 0.216 91 A C 1.871 179.399 177.584 -0.094 0.000 1.181 91 A CA 2.914 54.992 52.037 0.069 0.000 0.620 91 A CB -0.565 18.359 19.000 -0.128 0.000 0.819 91 A HN -0.106 7.978 8.150 0.089 0.120 0.442 92 L N -1.461 119.719 121.223 -0.071 0.000 2.013 92 L HA -0.573 3.707 4.340 -0.101 0.000 0.212 92 L C 2.538 179.319 176.870 -0.148 0.000 1.073 92 L CA 3.635 58.424 54.840 -0.085 0.000 0.753 92 L CB -0.499 41.532 42.059 -0.047 0.000 0.890 92 L HN 0.633 8.661 8.230 -0.019 0.190 0.432 93 E N -1.799 118.339 120.200 -0.102 0.000 2.038 93 E HA -0.506 3.794 4.350 -0.083 0.000 0.195 93 E C 2.466 178.952 176.600 -0.189 0.000 1.000 93 E CA 3.553 59.893 56.400 -0.100 0.000 0.803 93 E CB -0.458 29.217 29.700 -0.042 0.000 0.750 93 E HN 0.361 8.685 8.360 -0.059 0.000 0.448 94 E N -0.453 119.613 120.200 -0.224 0.000 2.038 94 E HA -0.361 3.858 4.350 -0.218 0.000 0.195 94 E C 2.333 178.450 176.600 -0.806 0.000 1.000 94 E CA 3.027 59.212 56.400 -0.357 0.000 0.803 94 E CB -0.133 29.449 29.700 -0.196 0.000 0.750 94 E HN -0.332 7.948 8.360 -0.133 0.000 0.448 95 A N -1.196 120.871 122.820 -1.254 0.000 1.958 95 A HA -0.470 2.117 4.320 -2.889 0.000 0.221 95 A C 1.804 178.889 177.584 -0.833 0.000 1.178 95 A CA 3.282 54.373 52.037 -1.577 0.000 0.642 95 A CB -0.778 17.674 19.000 -0.912 0.000 0.816 95 A HN 0.770 8.245 8.150 -0.925 0.121 0.453 96 A N -1.528 120.983 122.820 -0.515 0.000 1.841 96 A HA -0.351 3.804 4.320 -0.275 0.000 0.214 96 A C 1.941 179.456 177.584 -0.114 0.000 1.195 96 A CA 2.630 54.524 52.037 -0.238 0.000 0.611 96 A CB -0.708 18.241 19.000 -0.085 0.000 0.835 96 A HN -0.156 7.631 8.150 -0.436 0.101 0.443 97 K N -1.064 119.249 120.400 -0.145 0.000 2.001 97 K HA -0.439 3.864 4.320 -0.030 0.000 0.223 97 K C 2.631 179.195 176.600 -0.060 0.000 1.055 97 K CA 3.596 59.835 56.287 -0.081 0.000 0.965 97 K CB -0.158 32.286 32.500 -0.094 0.000 0.730 97 K HN -0.052 8.086 8.250 -0.186 0.000 0.449 98 R N -2.506 117.919 120.500 -0.124 0.000 2.168 98 R HA -0.367 3.960 4.340 -0.022 0.000 0.242 98 R C 2.244 178.549 176.300 0.008 0.000 1.123 98 R CA 2.758 58.831 56.100 -0.046 0.000 0.928 98 R CB -0.872 29.419 30.300 -0.015 0.000 0.873 98 R HN -0.202 7.926 8.270 -0.237 0.000 0.434 99 F N -0.318 119.540 119.950 -0.154 0.000 2.141 99 F HA -0.386 4.115 4.527 -0.043 0.000 0.300 99 F C 1.948 177.735 175.800 -0.021 0.000 1.079 99 F CA 3.693 61.645 58.000 -0.080 0.000 1.264 99 F CB -0.041 38.890 39.000 -0.115 0.000 1.011 99 F HN -0.389 7.919 8.300 0.012 0.000 0.487 100 Q N -3.566 116.305 119.800 0.118 0.000 2.187 100 Q HA -0.257 4.108 4.340 0.041 0.000 0.199 100 Q C 2.623 178.605 176.000 -0.029 0.000 0.957 100 Q CA 2.870 58.703 55.803 0.050 0.000 0.857 100 Q CB -0.187 28.601 28.738 0.083 0.000 0.929 100 Q HN 0.179 8.404 8.270 0.140 0.129 0.453 101 E N 0.311 120.492 120.200 -0.030 0.000 2.028 101 E HA -0.260 4.071 4.350 -0.032 0.000 0.190 101 E C 2.017 178.581 176.600 -0.060 0.000 0.984 101 E CA 2.095 58.472 56.400 -0.038 0.000 0.800 101 E CB -0.046 29.637 29.700 -0.028 0.000 0.758 101 E HN 0.071 8.192 8.360 -0.016 0.229 0.448 102 L N -0.937 120.242 121.223 -0.074 0.000 1.976 102 L HA -0.388 3.917 4.340 -0.059 0.000 0.223 102 L C 1.534 178.335 176.870 -0.116 0.000 1.081 102 L CA 3.071 57.857 54.840 -0.089 0.000 0.784 102 L CB -0.152 41.847 42.059 -0.100 0.000 0.896 102 L HN 0.504 8.581 8.230 -0.062 0.116 0.438 103 K N -5.056 115.235 120.400 -0.181 0.000 2.209 103 K HA -0.292 3.939 4.320 -0.149 0.000 0.204 103 K C 0.977 177.520 176.600 -0.096 0.000 1.048 103 K CA 2.078 58.266 56.287 -0.165 0.000 0.940 103 K CB -0.191 32.165 32.500 -0.241 0.000 0.729 103 K HN -0.747 7.350 8.250 -0.254 0.000 0.451 104 A N 1.268 124.041 122.820 -0.078 0.000 3.094 104 A HA 0.168 4.463 4.320 -0.043 0.000 0.288 104 A C -1.832 175.727 177.584 -0.042 0.000 1.519 104 A CA -0.879 51.130 52.037 -0.048 0.000 1.227 104 A CB -1.379 17.601 19.000 -0.034 0.000 1.175 104 A HN -0.507 7.444 8.150 -0.086 0.147 0.568 105 S N 0.120 115.794 115.700 -0.043 0.000 2.546 105 S HA 0.118 4.569 4.470 -0.032 0.000 0.274 105 S C 0.226 174.807 174.600 -0.032 0.000 1.121 105 S CA -1.027 57.151 58.200 -0.037 0.000 0.887 105 S CB 2.074 65.250 63.200 -0.040 0.000 1.094 105 S HN -0.672 7.570 8.310 -0.047 0.039 0.474 106 G N 1.823 110.607 108.800 -0.027 0.000 2.647 106 G HA2 0.020 3.967 3.960 -0.022 0.000 0.234 106 G HA3 0.020 3.967 3.960 -0.022 0.000 0.234 106 G C -1.951 172.934 174.900 -0.025 0.000 1.252 106 G CA -0.803 44.283 45.100 -0.024 0.000 0.846 106 G HN 0.027 8.301 8.290 -0.026 0.000 0.589 107 P HA 0.033 4.438 4.420 -0.025 0.000 0.282 107 P C -1.397 175.890 177.300 -0.021 0.000 1.274 107 P CA -0.088 62.999 63.100 -0.022 0.000 0.770 107 P CB 0.318 32.006 31.700 -0.020 0.000 0.867 108 S N 3.036 118.723 115.700 -0.022 0.000 2.357 108 S HA 0.017 4.477 4.470 -0.017 0.000 0.209 108 S C -1.048 173.541 174.600 -0.019 0.000 0.981 108 S CA 0.237 58.425 58.200 -0.019 0.000 1.106 108 S CB 0.411 63.599 63.200 -0.019 0.000 1.266 108 S HN -0.091 8.205 8.310 -0.025 0.000 0.410 109 S N 3.574 119.263 115.700 -0.019 0.000 3.465 109 S HA -0.177 4.282 4.470 -0.019 0.000 0.849 109 S C -0.303 174.279 174.600 -0.029 0.000 1.200 109 S CA 0.511 58.699 58.200 -0.020 0.000 0.947 109 S CB 0.322 63.514 63.200 -0.014 0.000 0.609 109 S HN 0.244 8.543 8.310 -0.017 0.000 0.300 110 G N 0.000 108.778 108.800 -0.037 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 110 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 110 G HN 0.000 8.270 8.290 -0.033 0.000 0.925