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 2cuc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNMF VALHTYSAHR PEELDLQKGE GIRVLGKYQD GWLKGLSLLT DATA SEQUENCE GRTGIFPSDY VIPVSGPSSG 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 0.000 1 G HA3 0.000 3.953 3.960 -0.012 0.000 0.000 1 G C 0.000 174.891 174.900 -0.015 0.000 0.000 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 2 S N 2.560 118.252 115.700 -0.014 0.000 2.549 2 S HA 0.416 4.874 4.470 -0.020 0.000 0.297 2 S C 1.397 175.990 174.600 -0.013 0.000 1.115 2 S CA -0.833 57.358 58.200 -0.016 0.000 1.059 2 S CB 1.923 65.114 63.200 -0.015 0.000 1.046 2 S HN -0.068 8.236 8.310 -0.011 0.000 0.506 3 S N 4.541 120.233 115.700 -0.014 0.000 2.378 3 S HA -0.217 4.248 4.470 -0.007 0.000 0.229 3 S C 1.105 175.703 174.600 -0.004 0.000 1.052 3 S CA 1.586 59.781 58.200 -0.009 0.000 1.084 3 S CB 0.034 63.229 63.200 -0.009 0.000 0.950 3 S HN 0.424 8.722 8.310 -0.020 0.000 0.440 4 G N 2.872 111.669 108.800 -0.005 0.000 4.024 4 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.206 4 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.206 4 G C -0.655 174.246 174.900 0.001 0.000 1.608 4 G CA -0.358 44.741 45.100 -0.002 0.000 1.221 4 G HN -0.125 8.162 8.290 -0.008 -0.002 0.623 5 S N 1.688 117.391 115.700 0.005 0.000 2.584 5 S HA 0.016 4.491 4.470 0.008 0.000 0.270 5 S C -0.736 173.870 174.600 0.010 0.000 1.346 5 S CA -0.493 57.712 58.200 0.009 0.000 1.018 5 S CB 0.745 63.953 63.200 0.013 0.000 0.899 5 S HN 0.032 8.345 8.310 0.005 0.000 0.542 6 S N 1.280 116.988 115.700 0.013 0.000 2.411 6 S HA 0.116 4.593 4.470 0.012 0.000 0.294 6 S C 0.351 174.967 174.600 0.027 0.000 1.115 6 S CA -0.034 58.175 58.200 0.016 0.000 1.071 6 S CB -0.664 62.545 63.200 0.015 0.000 0.967 6 S HN 0.130 8.449 8.310 0.014 0.000 0.488 7 G N 4.717 113.536 108.800 0.032 0.000 2.793 7 G HA2 0.215 4.209 3.960 0.056 0.000 0.248 7 G HA3 0.215 4.208 3.960 0.055 0.000 0.248 7 G C -2.621 172.324 174.900 0.075 0.000 1.198 7 G CA 0.170 45.303 45.100 0.054 0.000 0.865 7 G HN -0.033 8.271 8.290 0.024 0.000 0.534 8 N N 0.951 119.724 118.700 0.121 0.000 2.448 8 N HA 0.119 4.947 4.740 0.147 0.000 0.279 8 N C -1.371 174.274 175.510 0.225 0.000 1.025 8 N CA -0.385 52.793 53.050 0.213 0.000 0.898 8 N CB 1.655 40.353 38.487 0.352 0.000 1.303 8 N HN 0.032 8.482 8.380 0.116 0.000 0.495 9 M N 1.193 120.808 119.600 0.027 0.000 2.336 9 M HA 0.368 4.915 4.480 0.112 0.000 0.342 9 M C -1.922 174.206 176.300 -0.288 0.000 1.128 9 M CA -0.349 54.933 55.300 -0.030 0.000 1.016 9 M CB 2.730 35.270 32.600 -0.099 0.000 1.665 9 M HN 0.587 8.808 8.290 -0.116 0.000 0.445 10 F N 1.664 121.608 119.950 -0.011 0.000 2.630 10 F HA 0.439 5.098 4.527 -0.025 -0.147 0.325 10 F C -1.103 174.646 175.800 -0.084 0.000 1.184 10 F CA -0.410 57.570 58.000 -0.033 0.000 1.011 10 F CB 3.361 42.355 39.000 -0.008 0.000 1.268 10 F HN 0.299 8.716 8.300 0.197 0.000 0.480 11 V N 2.047 121.985 119.914 0.040 0.000 3.170 11 V HA 0.434 4.711 4.120 -0.027 -0.173 0.309 11 V C -0.564 175.507 176.094 -0.037 0.000 1.071 11 V CA -1.189 61.099 62.300 -0.020 0.000 1.063 11 V CB 1.338 33.133 31.823 -0.046 0.000 1.123 11 V HN 0.165 8.360 8.190 0.009 0.000 0.464 12 A N 0.591 123.377 122.820 -0.057 0.000 1.944 12 A HA 0.341 4.759 4.320 -0.030 -0.116 0.207 12 A C -0.819 176.740 177.584 -0.042 0.000 1.265 12 A CA 0.215 52.233 52.037 -0.031 0.000 0.712 12 A CB 1.522 20.512 19.000 -0.016 0.000 0.915 12 A HN -0.132 7.986 8.150 -0.054 0.000 0.470 13 L N -6.072 115.089 121.223 -0.104 0.000 4.001 13 L HA -0.428 3.798 4.340 -0.190 0.000 0.413 13 L C -2.154 174.433 176.870 -0.472 0.000 1.185 13 L CA 0.836 55.522 54.840 -0.257 0.000 0.963 13 L CB -2.119 39.750 42.059 -0.316 0.000 1.976 13 L HN 0.088 8.275 8.230 -0.072 0.000 0.939 14 H N -4.659 114.419 119.070 0.014 0.000 3.060 14 H HA 0.240 4.809 4.556 0.022 0.000 0.330 14 H C -0.902 174.505 175.328 0.132 0.000 1.305 14 H CA -0.803 55.278 56.048 0.055 0.000 1.209 14 H CB 2.969 32.741 29.762 0.018 0.000 1.913 14 H HN -0.619 7.658 8.280 0.044 0.030 0.534 15 T N 3.623 118.354 114.554 0.295 0.000 2.832 15 T HA 0.139 4.816 4.350 0.182 -0.217 0.313 15 T C -1.359 173.484 174.700 0.240 0.000 1.035 15 T CA -0.180 62.045 62.100 0.208 0.000 0.950 15 T CB -0.122 68.822 68.868 0.127 0.000 0.984 15 T HN 0.230 8.658 8.240 0.314 0.000 0.486 16 Y N 9.498 129.864 120.300 0.110 0.000 2.369 16 Y HA 0.105 4.689 4.550 0.056 0.000 0.337 16 Y C -1.932 173.940 175.900 -0.047 0.000 0.961 16 Y CA -0.889 57.233 58.100 0.036 0.000 1.186 16 Y CB 2.117 40.571 38.460 -0.009 0.000 1.139 16 Y HN 0.350 8.689 8.280 0.311 0.127 0.494 17 S N 9.597 124.995 115.700 -0.503 0.000 2.485 17 S HA 0.050 4.410 4.470 -0.184 0.000 0.312 17 S C -0.524 173.621 174.600 -0.758 0.000 1.102 17 S CA -0.733 57.227 58.200 -0.401 0.000 1.066 17 S CB -0.705 62.385 63.200 -0.183 0.000 1.102 17 S HN 0.402 8.402 8.310 -0.517 0.000 0.519 18 A N 6.722 129.321 122.820 -0.369 0.000 2.608 18 A HA -0.358 3.901 4.320 -0.102 0.000 0.239 18 A C -0.462 176.960 177.584 -0.270 0.000 1.018 18 A CA 1.334 53.235 52.037 -0.226 0.000 0.766 18 A CB 0.042 19.043 19.000 0.001 0.000 0.928 18 A HN 0.270 8.536 8.150 -0.134 -0.196 0.512 19 H N 2.021 121.069 119.070 -0.036 0.000 2.681 19 H HA 0.150 4.667 4.556 -0.066 0.000 0.268 19 H C -0.002 175.314 175.328 -0.020 0.000 0.967 19 H CA 0.456 56.476 56.048 -0.046 0.000 1.233 19 H CB 1.507 31.240 29.762 -0.048 0.000 1.445 19 H HN 0.729 9.281 8.280 -0.162 -0.369 0.494 20 R N -0.548 120.003 120.500 0.085 0.000 2.873 20 R HA 0.422 4.779 4.340 0.028 0.000 0.264 20 R C -1.169 175.130 176.300 -0.001 0.000 1.026 20 R CA -3.131 52.984 56.100 0.025 0.000 1.002 20 R CB 0.830 31.122 30.300 -0.013 0.000 1.174 20 R HN -0.564 7.957 8.270 0.076 -0.205 0.488 21 P HA -0.042 4.374 4.420 -0.008 0.000 0.239 21 P C -0.907 176.371 177.300 -0.037 0.000 1.184 21 P CA 1.216 64.305 63.100 -0.018 0.000 0.760 21 P CB 0.482 32.172 31.700 -0.016 0.000 0.884 22 E N -5.350 114.811 120.200 -0.065 0.000 2.453 22 E HA 0.041 4.336 4.350 -0.091 0.000 0.211 22 E C -0.197 176.324 176.600 -0.131 0.000 0.897 22 E CA -0.495 55.836 56.400 -0.114 0.000 1.063 22 E CB 0.306 29.903 29.700 -0.172 0.000 1.080 22 E HN 0.044 8.255 8.360 -0.062 0.112 0.512 23 E N 0.454 120.603 120.200 -0.085 0.000 2.392 23 E HA -0.106 4.337 4.350 -0.106 -0.157 0.259 23 E C -0.718 175.911 176.600 0.048 0.000 1.108 23 E CA -0.056 56.328 56.400 -0.026 0.000 0.916 23 E CB 1.086 30.840 29.700 0.089 0.000 0.989 23 E HN -0.734 7.481 8.360 -0.062 0.108 0.432 24 L N 2.113 123.403 121.223 0.111 0.000 2.329 24 L HA 0.269 4.678 4.340 0.114 0.000 0.279 24 L C -1.463 175.539 176.870 0.221 0.000 1.014 24 L CA -1.384 53.553 54.840 0.162 0.000 0.814 24 L CB 2.835 45.050 42.059 0.260 0.000 1.257 24 L HN -0.358 7.929 8.230 0.096 0.000 0.424 25 D N 4.187 124.684 120.400 0.162 0.000 2.336 25 D HA 0.063 5.055 4.640 0.236 -0.210 0.249 25 D C -0.661 175.724 176.300 0.141 0.000 1.213 25 D CA 0.558 54.654 54.000 0.159 0.000 0.870 25 D CB 0.076 40.920 40.800 0.074 0.000 1.076 25 D HN 0.025 8.466 8.370 0.117 0.000 0.483 26 L N 2.664 124.003 121.223 0.193 0.000 2.357 26 L HA 0.218 4.852 4.340 0.052 -0.263 0.273 26 L C 0.115 177.059 176.870 0.125 0.000 1.080 26 L CA -0.937 53.978 54.840 0.125 0.000 0.803 26 L CB 1.434 43.583 42.059 0.150 0.000 1.174 26 L HN -0.267 8.158 8.230 0.324 0.000 0.443 27 Q N -0.174 119.671 119.800 0.075 0.000 2.292 27 Q HA 0.089 4.479 4.340 0.083 0.000 0.270 27 Q C -1.636 174.390 176.000 0.042 0.000 1.024 27 Q CA -1.852 53.988 55.803 0.063 0.000 0.768 27 Q CB 2.632 31.393 28.738 0.038 0.000 1.250 27 Q HN 0.169 8.706 8.270 0.041 -0.242 0.447 28 K N 5.629 126.059 120.400 0.050 0.000 2.320 28 K HA -0.325 3.979 4.320 -0.024 0.002 0.269 28 K C 0.430 177.018 176.600 -0.019 0.000 1.182 28 K CA 2.183 58.471 56.287 0.001 0.000 1.190 28 K CB -0.402 32.099 32.500 0.002 0.000 0.850 28 K HN 0.252 8.548 8.250 0.076 0.000 0.467 29 G N 3.089 111.867 108.800 -0.036 0.000 2.215 29 G HA2 -0.333 3.600 3.960 -0.046 0.000 0.198 29 G HA3 -0.333 3.609 3.960 -0.029 0.000 0.198 29 G C -1.675 173.212 174.900 -0.022 0.000 1.047 29 G CA -0.298 44.782 45.100 -0.034 0.000 0.747 29 G HN 0.140 8.488 8.290 -0.047 -0.086 0.495 30 E N -1.549 118.637 120.200 -0.022 0.000 2.234 30 E HA 0.287 4.631 4.350 -0.011 0.000 0.266 30 E C -1.182 175.404 176.600 -0.024 0.000 0.877 30 E CA -2.360 54.031 56.400 -0.016 0.000 0.758 30 E CB 2.334 32.030 29.700 -0.007 0.000 1.170 30 E HN -0.624 7.719 8.360 -0.028 0.000 0.415 31 G N 2.390 111.183 108.800 -0.013 0.000 2.349 31 G HA2 0.315 4.269 3.960 -0.010 0.000 0.281 31 G HA3 0.315 4.276 3.960 0.001 0.000 0.281 31 G C -1.600 173.303 174.900 0.005 0.000 1.182 31 G CA -0.669 44.428 45.100 -0.005 0.000 0.899 31 G HN 0.424 8.710 8.290 -0.007 0.000 0.455 32 I N 4.208 124.785 120.570 0.011 0.000 2.603 32 I HA 0.197 4.508 4.170 0.030 -0.123 0.300 32 I C -1.759 174.433 176.117 0.124 0.000 1.017 32 I CA -1.266 60.047 61.300 0.021 0.000 1.098 32 I CB 4.089 42.003 38.000 -0.144 0.000 1.279 32 I HN 0.743 8.862 8.210 0.018 0.102 0.437 33 R N 4.751 125.339 120.500 0.146 0.000 2.275 33 R HA 0.438 5.071 4.340 0.227 -0.157 0.326 33 R C -1.066 175.351 176.300 0.196 0.000 0.973 33 R CA -1.807 54.401 56.100 0.179 0.000 0.854 33 R CB 2.096 32.470 30.300 0.123 0.000 1.156 33 R HN 0.243 8.473 8.270 0.129 0.117 0.487 34 V N 7.610 127.644 119.914 0.200 0.000 2.450 34 V HA -0.263 4.080 4.120 0.180 -0.116 0.281 34 V C -0.219 175.910 176.094 0.058 0.000 1.019 34 V CA 1.491 63.848 62.300 0.095 0.000 1.062 34 V CB -0.507 31.209 31.823 -0.177 0.000 0.979 34 V HN 0.686 9.041 8.190 0.275 0.000 0.477 35 L N 8.053 129.297 121.223 0.035 0.000 2.327 35 L HA 0.206 4.569 4.340 0.039 0.000 0.192 35 L C 0.997 177.866 176.870 -0.003 0.000 1.158 35 L CA 0.995 55.849 54.840 0.024 0.000 0.813 35 L CB 0.232 42.306 42.059 0.025 0.000 1.021 35 L HN 0.881 9.017 8.230 0.030 0.112 0.481 36 G N -3.239 105.546 108.800 -0.025 0.000 2.521 36 G HA2 0.192 4.145 3.960 -0.012 0.000 0.323 36 G HA3 0.192 4.144 3.960 -0.012 0.000 0.323 36 G C -2.582 172.292 174.900 -0.042 0.000 1.211 36 G CA -0.727 44.360 45.100 -0.023 0.000 0.979 36 G HN -0.628 7.641 8.290 -0.035 0.000 0.490 37 K N 1.127 121.518 120.400 -0.016 0.000 2.507 37 K HA 0.278 4.579 4.320 -0.032 0.000 0.253 37 K C -0.605 176.021 176.600 0.045 0.000 0.969 37 K CA -0.948 55.335 56.287 -0.007 0.000 0.908 37 K CB 1.453 33.944 32.500 -0.015 0.000 1.127 37 K HN 0.048 8.293 8.250 -0.008 0.000 0.437 38 Y N 6.611 126.869 120.300 -0.070 0.000 2.070 38 Y HA -0.303 4.210 4.550 -0.060 0.000 0.279 38 Y C -0.445 175.453 175.900 -0.002 0.000 1.134 38 Y CA 2.171 60.245 58.100 -0.043 0.000 1.113 38 Y CB 0.995 39.434 38.460 -0.036 0.000 0.981 38 Y HN 0.129 8.493 8.280 0.140 0.000 0.487 39 Q N -6.844 113.044 119.800 0.147 0.000 2.973 39 Q HA 0.177 4.519 4.340 0.002 0.000 0.313 39 Q C -2.167 173.906 176.000 0.122 0.000 0.860 39 Q CA -1.201 54.644 55.803 0.071 0.000 0.780 39 Q CB 1.540 30.293 28.738 0.025 0.000 1.485 39 Q HN 0.053 8.375 8.270 0.265 0.108 0.453 40 D N 0.997 121.445 120.400 0.079 0.000 2.383 40 D HA -0.290 4.369 4.640 0.033 0.000 0.275 40 D C 0.307 176.643 176.300 0.060 0.000 1.344 40 D CA 2.559 56.592 54.000 0.055 0.000 0.984 40 D CB -1.150 39.673 40.800 0.038 0.000 1.104 40 D HN 0.300 8.702 8.370 0.055 0.000 0.524 41 G N 0.798 109.590 108.800 -0.014 0.000 2.253 41 G HA2 -0.254 3.586 3.960 -0.200 0.000 0.209 41 G HA3 -0.254 3.582 3.960 -0.206 0.000 0.209 41 G C -1.455 173.182 174.900 -0.437 0.000 0.997 41 G CA -0.230 44.750 45.100 -0.201 0.000 0.640 41 G HN -0.174 8.111 8.290 -0.008 0.000 0.496 42 W N 1.495 122.799 121.300 0.006 0.000 2.839 42 W HA 0.446 5.200 4.660 -0.098 -0.153 0.334 42 W C -1.667 174.798 176.519 -0.091 0.000 1.064 42 W CA -0.644 56.673 57.345 -0.046 0.000 1.236 42 W CB 2.586 32.063 29.460 0.028 0.000 1.405 42 W HN -0.019 8.091 8.180 0.200 0.190 0.478 43 L N 0.302 121.480 121.223 -0.074 0.000 2.327 43 L HA 0.826 5.192 4.340 -0.092 -0.081 0.258 43 L C -2.245 174.206 176.870 -0.698 0.000 1.024 43 L CA -1.624 53.049 54.840 -0.279 0.000 0.825 43 L CB 4.404 46.308 42.059 -0.258 0.000 1.386 43 L HN 0.984 9.126 8.230 -0.147 0.000 0.417 44 K N 0.514 120.623 120.400 -0.486 0.000 2.307 44 K HA 0.799 4.905 4.320 -0.681 -0.195 0.263 44 K C -0.897 175.524 176.600 -0.297 0.000 0.973 44 K CA -1.689 54.318 56.287 -0.467 0.000 0.846 44 K CB 2.873 35.260 32.500 -0.188 0.000 1.100 44 K HN 0.443 8.433 8.250 -0.276 0.095 0.438 45 G N 3.959 112.670 108.800 -0.148 0.000 2.690 45 G HA2 0.661 4.873 3.960 0.147 0.000 0.291 45 G HA3 0.661 4.981 3.960 0.624 0.014 0.291 45 G C -3.616 171.462 174.900 0.296 0.000 1.403 45 G CA -0.664 44.605 45.100 0.281 0.000 0.864 45 G HN 0.048 8.163 8.290 -0.293 0.000 0.480 46 L N -0.199 121.143 121.223 0.198 0.000 2.280 46 L HA 0.688 5.280 4.340 0.135 -0.171 0.287 46 L C -0.954 175.984 176.870 0.113 0.000 1.023 46 L CA -2.080 52.840 54.840 0.135 0.000 0.819 46 L CB 2.214 44.325 42.059 0.086 0.000 1.212 46 L HN 0.587 8.818 8.230 0.179 0.106 0.420 47 S N 7.183 122.940 115.700 0.096 0.000 2.506 47 S HA -0.133 4.356 4.470 0.031 0.000 0.291 47 S C 0.587 175.213 174.600 0.043 0.000 1.230 47 S CA 0.367 58.598 58.200 0.052 0.000 1.107 47 S CB -0.027 63.199 63.200 0.044 0.000 0.942 47 S HN 0.570 8.947 8.310 0.111 0.000 0.502 48 L N 6.956 128.200 121.223 0.036 0.000 2.549 48 L HA -0.197 4.165 4.340 0.035 0.000 0.229 48 L C 0.481 177.365 176.870 0.022 0.000 1.158 48 L CA 2.127 56.986 54.840 0.031 0.000 0.842 48 L CB -0.365 41.712 42.059 0.030 0.000 0.952 48 L HN 0.805 8.960 8.230 0.034 0.096 0.452 49 L N -1.289 119.945 121.223 0.019 0.000 2.194 49 L HA -0.050 4.298 4.340 0.013 0.000 0.197 49 L C 1.276 178.158 176.870 0.019 0.000 1.106 49 L CA 2.258 57.108 54.840 0.015 0.000 0.785 49 L CB 0.634 42.699 42.059 0.011 0.000 0.960 49 L HN -0.341 7.824 8.230 0.019 0.077 0.465 50 T N -3.211 111.357 114.554 0.023 0.000 2.812 50 T HA -0.136 4.227 4.350 0.021 0.000 0.264 50 T C 1.376 176.092 174.700 0.027 0.000 1.042 50 T CA 0.890 63.005 62.100 0.025 0.000 1.140 50 T CB 1.478 70.364 68.868 0.030 0.000 0.870 50 T HN -0.292 7.963 8.240 0.024 0.000 0.445 51 G N 1.634 110.454 108.800 0.033 0.000 2.135 51 G HA2 -0.266 3.815 3.960 0.036 0.000 0.183 51 G HA3 -0.266 3.711 3.960 0.028 0.000 0.183 51 G C -0.812 174.110 174.900 0.038 0.000 1.004 51 G CA -0.331 44.789 45.100 0.034 0.000 0.677 51 G HN -0.134 8.177 8.290 0.036 0.000 0.512 52 R N -0.071 120.457 120.500 0.046 0.000 2.540 52 R HA 0.338 4.701 4.340 0.039 0.000 0.287 52 R C -1.321 175.019 176.300 0.068 0.000 0.980 52 R CA -2.548 53.582 56.100 0.050 0.000 0.966 52 R CB 1.547 31.877 30.300 0.049 0.000 1.106 52 R HN -0.656 7.643 8.270 0.049 0.000 0.480 53 T N 2.544 117.130 114.554 0.054 0.000 2.786 53 T HA 0.662 5.256 4.350 0.094 -0.187 0.283 53 T C -0.566 174.152 174.700 0.030 0.000 0.992 53 T CA -0.806 61.328 62.100 0.057 0.000 0.954 53 T CB 1.649 70.537 68.868 0.034 0.000 0.934 53 T HN 0.238 8.501 8.240 0.039 0.000 0.440 54 G N 4.130 112.952 108.800 0.035 0.000 2.682 54 G HA2 0.590 4.551 3.960 -0.080 0.000 0.303 54 G HA3 0.590 4.536 3.960 0.003 0.015 0.303 54 G C -2.685 172.115 174.900 -0.167 0.000 1.341 54 G CA -0.168 44.908 45.100 -0.040 0.000 0.784 54 G HN -0.034 8.314 8.290 0.097 0.000 0.497 55 I N -3.208 117.209 120.570 -0.254 0.000 2.321 55 I HA 0.973 4.989 4.170 -0.594 -0.202 0.291 55 I C -1.061 174.956 176.117 -0.167 0.000 0.998 55 I CA -1.563 59.492 61.300 -0.409 0.000 1.227 55 I CB 0.612 38.238 38.000 -0.623 0.000 1.368 55 I HN 0.050 8.130 8.210 -0.216 0.000 0.466 56 F N 2.642 122.614 119.950 0.036 0.000 2.579 56 F HA 0.659 5.136 4.527 -0.084 0.000 0.324 56 F C -2.732 172.989 175.800 -0.132 0.000 1.058 56 F CA -3.894 54.067 58.000 -0.064 0.000 0.944 56 F CB 0.827 39.725 39.000 -0.170 0.000 1.245 56 F HN 0.825 8.398 8.300 -1.213 0.000 0.477 57 P HA 0.438 4.409 4.420 -1.141 -0.235 0.271 57 P C 0.856 178.072 177.300 -0.140 0.000 1.220 57 P CA -0.898 61.777 63.100 -0.708 0.000 0.768 57 P CB 0.348 31.475 31.700 -0.955 0.000 0.848 58 S N 4.603 120.215 115.700 -0.147 0.000 2.400 58 S HA -0.374 4.155 4.470 0.098 0.000 0.232 58 S C 1.943 176.574 174.600 0.052 0.000 1.025 58 S CA 3.338 61.541 58.200 0.005 0.000 0.993 58 S CB -0.216 62.962 63.200 -0.037 0.000 0.808 58 S HN 0.462 8.459 8.310 -0.313 0.126 0.478 59 D N 1.227 121.640 120.400 0.022 0.000 2.218 59 D HA -0.205 4.460 4.640 0.041 0.000 0.204 59 D C 0.774 177.159 176.300 0.142 0.000 0.976 59 D CA 2.543 56.586 54.000 0.072 0.000 0.853 59 D CB -0.494 40.338 40.800 0.053 0.000 0.939 59 D HN 0.266 8.560 8.370 -0.083 0.026 0.481 60 Y N -5.396 114.880 120.300 -0.039 0.000 2.475 60 Y HA -0.107 4.508 4.550 0.108 0.000 0.289 60 Y C -0.331 175.571 175.900 0.004 0.000 1.121 60 Y CA 0.750 58.860 58.100 0.017 0.000 1.257 60 Y CB 0.825 39.264 38.460 -0.035 0.000 1.026 60 Y HN -0.403 7.925 8.280 0.348 0.161 0.555 61 V N -5.612 114.397 119.914 0.157 0.000 2.459 61 V HA 0.723 5.159 4.120 0.096 -0.259 0.295 61 V C -1.102 175.134 176.094 0.237 0.000 1.029 61 V CA -2.880 59.508 62.300 0.147 0.000 0.874 61 V CB 2.023 33.907 31.823 0.103 0.000 0.985 61 V HN -0.722 7.414 8.190 0.177 0.160 0.438 62 I N 4.114 124.821 120.570 0.229 0.000 2.474 62 I HA 0.439 4.728 4.170 0.198 0.000 0.294 62 I C -2.269 173.892 176.117 0.074 0.000 1.005 62 I CA -4.306 57.094 61.300 0.166 0.000 1.113 62 I CB 4.054 42.075 38.000 0.035 0.000 1.289 62 I HN -0.341 7.969 8.210 0.168 0.000 0.436 63 P HA 0.076 3.681 4.420 -1.358 0.000 0.269 63 P C -0.487 176.606 177.300 -0.345 0.000 1.263 63 P CA -0.527 62.357 63.100 -0.360 0.000 0.813 63 P CB -0.822 30.908 31.700 0.050 0.000 0.868 64 V N 2.399 122.012 119.914 -0.501 0.000 3.319 64 V HA 0.093 4.096 4.120 -0.196 0.000 0.303 64 V C -0.420 175.549 176.094 -0.208 0.000 1.094 64 V CA 0.249 62.380 62.300 -0.281 0.000 1.106 64 V CB 0.696 32.364 31.823 -0.259 0.000 1.099 64 V HN -0.492 7.190 8.190 -0.846 0.000 0.476 65 S N 0.934 116.555 115.700 -0.131 0.000 2.651 65 S HA 0.380 4.793 4.470 -0.094 0.000 0.279 65 S C -1.197 173.361 174.600 -0.069 0.000 1.148 65 S CA -0.671 57.475 58.200 -0.090 0.000 0.837 65 S CB 2.162 65.323 63.200 -0.065 0.000 1.138 65 S HN 0.282 8.521 8.310 -0.118 0.000 0.478 66 G N -0.162 108.607 108.800 -0.051 0.000 2.325 66 G HA2 0.014 3.952 3.960 -0.037 0.000 0.295 66 G HA3 0.014 3.948 3.960 -0.042 0.000 0.295 66 G C -2.410 172.473 174.900 -0.029 0.000 1.274 66 G CA 0.165 45.242 45.100 -0.039 0.000 0.857 66 G HN -0.009 8.253 8.290 -0.046 0.000 0.499 67 P HA 0.099 4.510 4.420 -0.015 0.000 0.239 67 P C 0.015 177.306 177.300 -0.014 0.000 1.184 67 P CA 0.236 63.327 63.100 -0.017 0.000 0.760 67 P CB 0.481 32.172 31.700 -0.015 0.000 0.884 68 S N -1.717 113.972 115.700 -0.017 0.000 2.378 68 S HA -0.353 4.111 4.470 -0.011 0.000 0.229 68 S C 0.748 175.344 174.600 -0.008 0.000 1.052 68 S CA 2.505 60.697 58.200 -0.013 0.000 1.084 68 S CB -0.014 63.176 63.200 -0.017 0.000 0.950 68 S HN 0.245 8.449 8.310 -0.023 0.092 0.440 69 S N 0.963 116.658 115.700 -0.009 0.000 2.589 69 S HA -0.095 4.375 4.470 -0.001 0.000 0.265 69 S C 0.763 175.360 174.600 -0.004 0.000 1.342 69 S CA 0.315 58.513 58.200 -0.004 0.000 1.005 69 S CB 0.687 63.884 63.200 -0.004 0.000 0.909 69 S HN -0.466 7.840 8.310 -0.013 -0.003 0.555 70 G N 0.000 108.799 108.800 -0.001 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 70 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 70 G HN 0.000 8.290 8.290 0.001 0.000 0.925