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 1e27_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1 I C 0.000 176.157 176.117 0.067 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 Q N 1.947 121.809 119.800 0.104 0.000 2.340 2 Q HA 0.684 5.024 4.340 0.001 0.000 0.268 2 Q C -1.313 174.805 176.000 0.196 0.000 1.031 2 Q CA -0.750 55.169 55.803 0.193 0.000 0.804 2 Q CB 2.465 31.303 28.738 0.167 0.000 1.286 2 Q HN 0.282 8.552 8.270 0.000 0.000 0.448 3 R N 0.847 121.513 120.500 0.277 0.000 2.513 3 R HA 0.369 4.710 4.340 0.001 0.000 0.301 3 R C -0.582 175.836 176.300 0.196 0.000 0.968 3 R CA -0.490 55.735 56.100 0.208 0.000 0.872 3 R CB 2.232 32.643 30.300 0.186 0.000 1.177 3 R HN 0.434 8.704 8.270 0.000 0.000 0.444 4 T N 4.134 118.766 114.554 0.131 0.000 2.907 4 T HA 0.261 4.612 4.350 0.001 0.000 0.298 4 T C -2.060 172.645 174.700 0.009 0.000 1.017 4 T CA -1.508 60.627 62.100 0.058 0.000 1.118 4 T CB 0.691 69.606 68.868 0.079 0.000 0.948 4 T HN 0.340 8.580 8.240 0.000 0.000 0.531 5 P HA 0.310 4.730 4.420 0.000 0.000 0.274 5 P C -1.046 176.260 177.300 0.011 0.000 1.231 5 P CA -0.534 62.556 63.100 -0.017 0.000 0.790 5 P CB 0.804 32.352 31.700 -0.253 0.000 0.951 6 K N 1.812 122.243 120.400 0.052 0.000 2.110 6 K HA 0.620 4.941 4.320 0.001 0.000 0.263 6 K C -0.118 176.504 176.600 0.036 0.000 0.975 6 K CA -0.500 55.814 56.287 0.045 0.000 0.895 6 K CB 0.962 33.496 32.500 0.057 0.000 1.060 6 K HN 0.410 8.660 8.250 0.000 0.000 0.448 7 I N 1.770 122.374 120.570 0.056 0.000 2.582 7 I HA 0.277 4.448 4.170 0.001 0.000 0.292 7 I C -0.826 175.381 176.117 0.150 0.000 1.066 7 I CA -0.779 60.571 61.300 0.082 0.000 1.053 7 I CB 2.073 40.102 38.000 0.048 0.000 1.241 7 I HN 0.362 8.572 8.210 0.000 0.000 0.421 8 Q N 4.947 124.896 119.800 0.249 0.000 2.304 8 Q HA 0.590 4.931 4.340 0.001 0.000 0.270 8 Q C -1.495 174.802 176.000 0.495 0.000 1.035 8 Q CA -0.748 55.255 55.803 0.334 0.000 0.781 8 Q CB 3.571 32.494 28.738 0.308 0.000 1.261 8 Q HN 0.413 8.683 8.270 0.000 0.000 0.444 9 V N 3.777 123.966 119.914 0.459 0.000 2.459 9 V HA 0.673 4.793 4.120 0.001 0.000 0.295 9 V C -0.955 175.512 176.094 0.622 0.000 1.029 9 V CA -0.629 61.908 62.300 0.394 0.000 0.874 9 V CB 0.550 32.548 31.823 0.292 0.000 0.985 9 V HN 0.772 8.962 8.190 0.000 0.000 0.438 10 Y N 1.345 121.765 120.300 0.200 0.000 2.814 10 Y HA 0.704 5.254 4.550 0.001 0.000 0.348 10 Y C -0.443 175.475 175.900 0.030 0.000 1.245 10 Y CA -1.261 57.013 58.100 0.291 0.000 1.086 10 Y CB 0.666 39.265 38.460 0.233 0.000 1.373 10 Y HN 0.585 8.865 8.280 0.000 0.000 0.451 11 S N 0.606 116.440 115.700 0.222 0.000 2.651 11 S HA 0.485 4.956 4.470 0.001 0.000 0.291 11 S C 0.748 175.436 174.600 0.147 0.000 1.141 11 S CA -0.468 57.774 58.200 0.069 0.000 1.027 11 S CB 2.262 65.615 63.200 0.255 0.000 1.043 11 S HN 1.028 9.338 8.310 0.000 0.000 0.530 12 R N 0.433 120.973 120.500 0.067 0.000 2.081 12 R HA -0.043 4.298 4.340 0.001 0.000 0.235 12 R C 0.107 176.281 176.300 -0.211 0.000 1.131 12 R CA 1.242 57.289 56.100 -0.089 0.000 0.960 12 R CB -0.123 30.085 30.300 -0.153 0.000 0.856 12 R HN 0.766 9.036 8.270 0.000 0.000 0.436 13 H N -0.830 118.342 119.070 0.170 0.000 2.731 13 H HA 0.350 4.906 4.556 0.001 0.000 0.368 13 H C -2.371 173.055 175.328 0.163 0.000 1.168 13 H CA -2.693 53.437 56.048 0.138 0.000 1.181 13 H CB 1.448 31.273 29.762 0.105 0.000 1.743 13 H HN -0.008 8.272 8.280 0.000 0.000 0.547 14 P HA 0.008 4.428 4.420 0.000 0.000 0.264 14 P C -0.634 176.800 177.300 0.224 0.000 1.183 14 P CA 0.108 63.340 63.100 0.221 0.000 0.763 14 P CB 0.358 32.150 31.700 0.153 0.000 0.807 15 A N 3.638 126.624 122.820 0.277 0.000 2.450 15 A HA 0.191 4.511 4.320 0.001 0.000 0.255 15 A C 0.152 177.829 177.584 0.156 0.000 1.096 15 A CA 0.156 52.359 52.037 0.275 0.000 0.778 15 A CB -0.112 19.209 19.000 0.536 0.000 1.031 15 A HN 0.548 8.698 8.150 0.000 0.000 0.494 16 E N 2.548 122.800 120.200 0.086 0.000 2.316 16 E HA 0.111 4.462 4.350 0.001 0.000 0.254 16 E C -1.036 175.573 176.600 0.014 0.000 0.902 16 E CA -0.873 55.554 56.400 0.045 0.000 0.801 16 E CB 0.991 30.703 29.700 0.021 0.000 1.270 16 E HN 0.766 9.126 8.360 0.000 0.000 0.414 17 N N 1.401 120.123 118.700 0.037 0.000 2.219 17 N HA -0.116 4.625 4.740 0.001 0.000 0.263 17 N C 1.126 176.630 175.510 -0.010 0.000 1.269 17 N CA 1.791 54.856 53.050 0.025 0.000 0.831 17 N CB 0.863 39.377 38.487 0.043 0.000 1.059 17 N HN 0.966 9.346 8.380 0.000 0.000 0.475 18 G N 1.196 109.975 108.800 -0.034 0.000 2.336 18 G HA2 -0.301 3.660 3.960 0.001 0.000 0.233 18 G HA3 -0.301 3.660 3.960 0.001 0.000 0.233 18 G C -0.028 174.828 174.900 -0.073 0.000 1.053 18 G CA 0.179 45.254 45.100 -0.043 0.000 0.625 18 G HN 0.520 8.810 8.290 0.000 0.000 0.511 19 K N 1.600 121.948 120.400 -0.086 0.000 2.276 19 K HA 0.633 4.954 4.320 0.001 0.000 0.283 19 K C 0.548 177.045 176.600 -0.173 0.000 1.044 19 K CA 0.258 56.484 56.287 -0.101 0.000 0.944 19 K CB 1.578 34.035 32.500 -0.072 0.000 1.012 19 K HN 0.247 8.497 8.250 0.000 0.000 0.472 20 S N 2.816 118.419 115.700 -0.161 0.000 2.549 20 S HA 0.117 4.588 4.470 0.001 0.000 0.286 20 S C -0.032 174.437 174.600 -0.218 0.000 1.314 20 S CA -0.122 57.946 58.200 -0.220 0.000 1.062 20 S CB 0.020 63.122 63.200 -0.163 0.000 0.865 20 S HN 0.631 8.941 8.310 0.000 0.000 0.498 21 N N 1.766 120.265 118.700 -0.335 0.000 3.418 21 N HA 0.514 5.255 4.740 0.001 0.000 0.316 21 N C -2.062 173.388 175.510 -0.100 0.000 1.601 21 N CA -0.557 52.413 53.050 -0.134 0.000 0.805 21 N CB 0.837 39.198 38.487 -0.210 0.000 1.873 21 N HN 0.525 8.905 8.380 0.000 0.000 0.615 22 F N 1.024 121.133 119.950 0.264 0.000 2.539 22 F HA 0.460 4.988 4.527 0.001 0.000 0.318 22 F C -0.256 175.522 175.800 -0.037 0.000 1.135 22 F CA -0.707 57.399 58.000 0.177 0.000 0.915 22 F CB 1.558 40.584 39.000 0.044 0.000 1.176 22 F HN 0.212 8.512 8.300 0.000 0.000 0.440 23 L N 5.547 126.568 121.223 -0.338 0.000 2.276 23 L HA 0.527 4.868 4.340 0.001 0.000 0.286 23 L C -0.871 175.735 176.870 -0.440 0.000 1.061 23 L CA -0.107 54.183 54.840 -0.916 0.000 0.807 23 L CB 0.303 41.352 42.059 -1.682 0.000 1.177 23 L HN 0.459 8.689 8.230 0.000 0.000 0.429 24 N N 3.644 122.029 118.700 -0.525 0.000 2.319 24 N HA 0.437 5.178 4.740 0.001 0.000 0.305 24 N C -1.520 173.784 175.510 -0.344 0.000 1.103 24 N CA -0.357 52.434 53.050 -0.431 0.000 0.815 24 N CB 1.977 40.009 38.487 -0.757 0.000 1.288 24 N HN 0.615 8.995 8.380 0.000 0.000 0.493 25 c N 3.056 121.643 118.600 -0.022 0.000 2.407 25 c HA 0.404 4.974 4.570 0.001 0.000 0.328 25 c C -1.131 173.155 174.090 0.327 0.000 1.137 25 c CA -0.738 55.666 56.329 0.125 0.000 1.390 25 c CB -1.327 41.225 42.510 0.069 0.000 1.989 25 c HN 0.680 8.910 8.230 0.000 0.000 0.432 26 Y N 6.685 127.151 120.300 0.277 0.000 2.353 26 Y HA 0.589 5.139 4.550 0.001 0.000 0.340 26 Y C -0.102 175.965 175.900 0.278 0.000 0.972 26 Y CA -0.589 57.706 58.100 0.325 0.000 1.157 26 Y CB 1.213 39.908 38.460 0.392 0.000 1.157 26 Y HN 0.650 8.930 8.280 0.000 0.000 0.495 27 V N 3.794 123.687 119.914 -0.035 0.000 2.459 27 V HA 0.935 5.056 4.120 0.001 0.000 0.295 27 V C -0.463 175.624 176.094 -0.011 0.000 1.029 27 V CA -0.224 62.051 62.300 -0.041 0.000 0.874 27 V CB 0.775 32.571 31.823 -0.046 0.000 0.985 27 V HN 0.842 9.032 8.190 0.000 0.000 0.438 28 S N 1.866 117.585 115.700 0.032 0.000 2.705 28 S HA 0.861 5.331 4.470 0.001 0.000 0.280 28 S C 0.734 175.455 174.600 0.201 0.000 1.174 28 S CA -0.097 58.156 58.200 0.087 0.000 0.823 28 S CB 1.106 64.186 63.200 -0.199 0.000 1.162 28 S HN 2.576 10.886 8.310 0.000 0.000 0.487 29 G N 0.273 109.133 108.800 0.100 0.000 2.187 29 G HA2 -0.205 3.755 3.960 0.001 0.000 0.261 29 G HA3 -0.205 3.755 3.960 0.001 0.000 0.261 29 G C -0.216 174.776 174.900 0.154 0.000 1.000 29 G CA 0.817 45.976 45.100 0.097 0.000 0.718 29 G HN 1.572 9.862 8.290 0.000 0.000 0.519 30 F N -1.023 118.972 119.950 0.074 0.000 2.483 30 F HA 0.905 5.433 4.527 0.001 0.000 0.329 30 F C 0.016 175.981 175.800 0.274 0.000 1.064 30 F CA -2.058 55.956 58.000 0.023 0.000 0.986 30 F CB 1.528 40.355 39.000 -0.288 0.000 1.218 30 F HN 0.176 8.476 8.300 0.000 0.000 0.484 31 H N 1.734 121.040 119.070 0.393 0.000 3.129 31 H HA 0.304 4.860 4.556 0.001 0.000 0.342 31 H C -3.089 172.517 175.328 0.462 0.000 1.092 31 H CA -1.489 54.820 56.048 0.434 0.000 1.310 31 H CB 3.060 32.960 29.762 0.230 0.000 1.932 31 H HN 0.515 8.795 8.280 0.000 0.000 0.507 32 P HA 0.006 4.426 4.420 0.000 0.000 0.274 32 P C 0.730 178.131 177.300 0.168 0.000 1.260 32 P CA -0.058 63.118 63.100 0.127 0.000 0.793 32 P CB 0.928 32.676 31.700 0.082 0.000 1.048 33 S N -1.907 113.601 115.700 -0.320 0.000 2.453 33 S HA -0.055 4.416 4.470 0.001 0.000 0.231 33 S C 0.550 175.139 174.600 -0.018 0.000 1.005 33 S CA 0.366 58.275 58.200 -0.485 0.000 0.949 33 S CB -0.844 61.540 63.200 -1.360 0.000 0.774 33 S HN 0.356 8.666 8.310 0.000 0.000 0.510 34 D N 1.653 122.036 120.400 -0.028 0.000 2.417 34 D HA 0.432 5.073 4.640 0.001 0.000 0.250 34 D C -0.406 175.912 176.300 0.030 0.000 1.166 34 D CA 0.493 54.478 54.000 -0.024 0.000 0.881 34 D CB 0.903 41.664 40.800 -0.065 0.000 1.164 34 D HN 0.424 8.794 8.370 0.000 0.000 0.467 35 I N 0.800 121.352 120.570 -0.029 0.000 2.842 35 I HA 0.143 4.314 4.170 0.001 0.000 0.297 35 I C -1.435 174.602 176.117 -0.133 0.000 1.380 35 I CA -0.637 60.599 61.300 -0.107 0.000 1.018 35 I CB 2.334 40.113 38.000 -0.369 0.000 1.311 35 I HN 0.139 8.349 8.210 0.000 0.000 0.439 36 E N 6.160 126.264 120.200 -0.161 0.000 2.165 36 E HA 0.629 4.980 4.350 0.001 0.000 0.266 36 E C -1.935 174.498 176.600 -0.279 0.000 0.889 36 E CA -0.612 55.686 56.400 -0.170 0.000 0.756 36 E CB 1.972 31.606 29.700 -0.111 0.000 1.131 36 E HN 0.412 8.772 8.360 0.000 0.000 0.411 37 V N 4.676 124.331 119.914 -0.432 0.000 2.588 37 V HA 0.388 4.509 4.120 0.001 0.000 0.304 37 V C -0.735 175.107 176.094 -0.420 0.000 1.042 37 V CA -0.873 61.067 62.300 -0.600 0.000 0.877 37 V CB 2.034 33.070 31.823 -1.312 0.000 0.996 37 V HN 0.711 8.901 8.190 0.000 0.000 0.425 38 D N 3.627 123.876 120.400 -0.251 0.000 2.646 38 D HA 0.515 5.156 4.640 0.001 0.000 0.245 38 D C -1.115 175.132 176.300 -0.089 0.000 1.099 38 D CA -0.449 53.475 54.000 -0.128 0.000 0.849 38 D CB 2.925 43.678 40.800 -0.079 0.000 1.448 38 D HN 0.175 8.545 8.370 0.000 0.000 0.489 39 L N 2.015 123.212 121.223 -0.044 0.000 2.275 39 L HA 0.423 4.763 4.340 0.001 0.000 0.288 39 L C -0.169 176.707 176.870 0.011 0.000 1.046 39 L CA -0.302 54.524 54.840 -0.023 0.000 0.805 39 L CB 0.971 43.011 42.059 -0.032 0.000 1.193 39 L HN 0.190 8.420 8.230 0.000 0.000 0.426 40 L N 3.559 124.804 121.223 0.038 0.000 2.334 40 L HA 0.592 4.933 4.340 0.001 0.000 0.276 40 L C -0.089 176.822 176.870 0.069 0.000 1.014 40 L CA -0.787 54.077 54.840 0.041 0.000 0.815 40 L CB 1.766 43.836 42.059 0.019 0.000 1.268 40 L HN 0.520 8.750 8.230 0.000 0.000 0.428 41 K N 3.249 123.646 120.400 -0.006 0.000 2.559 41 K HA 0.267 4.587 4.320 0.001 0.000 0.249 41 K C -0.544 175.956 176.600 -0.165 0.000 0.958 41 K CA -0.451 55.732 56.287 -0.173 0.000 0.901 41 K CB 0.565 33.034 32.500 -0.052 0.000 1.124 41 K HN 0.656 8.906 8.250 0.000 0.000 0.437 42 N N 3.256 121.833 118.700 -0.205 0.000 2.740 42 N HA -0.211 4.529 4.740 0.001 0.000 0.248 42 N C 0.541 176.014 175.510 -0.060 0.000 1.062 42 N CA 1.479 54.459 53.050 -0.117 0.000 0.704 42 N CB -1.145 37.278 38.487 -0.107 0.000 0.968 42 N HN 1.125 9.505 8.380 0.000 0.000 0.547 43 G N -1.140 107.634 108.800 -0.044 0.000 2.267 43 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 43 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 43 G C -0.014 174.875 174.900 -0.018 0.000 0.998 43 G CA 0.838 45.924 45.100 -0.023 0.000 0.620 43 G HN 0.570 8.860 8.290 0.000 0.000 0.529 44 E N 0.021 120.208 120.200 -0.022 0.000 2.250 44 E HA 0.539 4.890 4.350 0.001 0.000 0.269 44 E C 0.422 177.020 176.600 -0.003 0.000 1.018 44 E CA -0.895 55.497 56.400 -0.012 0.000 0.873 44 E CB 0.968 30.661 29.700 -0.011 0.000 1.134 44 E HN 0.448 8.808 8.360 0.000 0.000 0.403 45 R N 1.750 122.250 120.500 -0.000 0.000 2.254 45 R HA 0.265 4.606 4.340 0.001 0.000 0.318 45 R C -0.887 175.422 176.300 0.014 0.000 1.031 45 R CA -0.558 55.544 56.100 0.004 0.000 0.905 45 R CB 0.319 30.617 30.300 -0.003 0.000 1.050 45 R HN 0.305 8.575 8.270 0.000 0.000 0.456 46 I N 3.819 124.404 120.570 0.024 0.000 2.588 46 I HA -0.026 4.145 4.170 0.001 0.000 0.283 46 I C 1.239 177.367 176.117 0.019 0.000 1.119 46 I CA 0.458 61.776 61.300 0.030 0.000 1.419 46 I CB 1.235 39.257 38.000 0.037 0.000 1.394 46 I HN 0.811 9.021 8.210 0.000 0.000 0.562 47 E N 4.228 124.438 120.200 0.017 0.000 2.042 47 E HA -0.022 4.328 4.350 0.001 0.000 0.189 47 E C 0.219 176.824 176.600 0.007 0.000 0.974 47 E CA 0.745 57.153 56.400 0.012 0.000 0.806 47 E CB 0.057 29.763 29.700 0.010 0.000 0.769 47 E HN 0.432 8.792 8.360 0.000 0.000 0.451 48 K N 2.012 122.413 120.400 0.003 0.000 2.150 48 K HA 0.235 4.556 4.320 0.001 0.000 0.261 48 K C -1.139 175.444 176.600 -0.030 0.000 1.127 48 K CA -0.111 56.169 56.287 -0.011 0.000 0.989 48 K CB 0.947 33.443 32.500 -0.006 0.000 1.475 48 K HN -0.104 8.146 8.250 0.000 0.000 0.391 49 V N 2.872 122.765 119.914 -0.035 0.000 2.444 49 V HA 0.215 4.336 4.120 0.001 0.000 0.294 49 V C 0.012 176.020 176.094 -0.144 0.000 1.022 49 V CA -0.827 61.435 62.300 -0.064 0.000 0.850 49 V CB 1.692 33.536 31.823 0.034 0.000 0.992 49 V HN 0.602 8.792 8.190 0.000 0.000 0.426 50 E N 2.787 122.738 120.200 -0.415 0.000 2.239 50 E HA 0.733 5.084 4.350 0.001 0.000 0.261 50 E C -1.202 174.974 176.600 -0.705 0.000 1.016 50 E CA -0.736 55.300 56.400 -0.607 0.000 0.882 50 E CB 2.054 31.297 29.700 -0.762 0.000 1.190 50 E HN 0.967 9.327 8.360 0.000 0.000 0.415 51 H N -2.605 116.168 119.070 -0.495 0.000 3.037 51 H HA 0.368 4.925 4.556 0.001 0.000 0.355 51 H C -0.869 174.415 175.328 -0.074 0.000 1.263 51 H CA -1.025 54.784 56.048 -0.398 0.000 1.129 51 H CB 0.607 29.752 29.762 -1.029 0.000 1.861 51 H HN 0.415 8.695 8.280 0.000 0.000 0.546 52 S N 0.661 116.487 115.700 0.209 0.000 2.608 52 S HA 0.140 4.611 4.470 0.001 0.000 0.261 52 S C -0.285 174.417 174.600 0.171 0.000 1.314 52 S CA -0.658 57.647 58.200 0.176 0.000 0.992 52 S CB 0.407 63.728 63.200 0.202 0.000 0.935 52 S HN 0.671 8.981 8.310 0.000 0.000 0.564 53 D N 0.839 121.298 120.400 0.099 0.000 2.350 53 D HA 0.214 4.855 4.640 0.001 0.000 0.249 53 D C 0.085 176.414 176.300 0.049 0.000 1.119 53 D CA -0.375 53.670 54.000 0.075 0.000 0.886 53 D CB 0.686 41.507 40.800 0.035 0.000 1.195 53 D HN 0.479 8.850 8.370 0.000 0.000 0.437 54 L N 2.158 123.413 121.223 0.054 0.000 2.601 54 L HA 0.032 4.373 4.340 0.001 0.000 0.277 54 L C 0.200 177.063 176.870 -0.011 0.000 1.219 54 L CA 1.138 55.996 54.840 0.030 0.000 0.915 54 L CB 0.124 42.205 42.059 0.036 0.000 1.160 54 L HN 0.286 8.516 8.230 0.000 0.000 0.494 55 S N 3.523 119.124 115.700 -0.165 0.000 2.705 55 S HA 0.872 5.343 4.470 0.001 0.000 0.280 55 S C -1.226 173.137 174.600 -0.395 0.000 1.174 55 S CA -0.436 57.549 58.200 -0.359 0.000 0.823 55 S CB 0.891 63.758 63.200 -0.554 0.000 1.162 55 S HN 0.542 8.852 8.310 0.000 0.000 0.487 56 F N -0.598 119.155 119.950 -0.328 0.000 2.662 56 F HA 0.835 5.363 4.527 0.001 0.000 0.312 56 F C -0.207 175.623 175.800 0.051 0.000 1.113 56 F CA -0.929 56.931 58.000 -0.233 0.000 0.951 56 F CB 0.845 39.584 39.000 -0.435 0.000 1.344 56 F HN 0.382 8.682 8.300 0.000 0.000 0.462 57 S N 0.532 116.419 115.700 0.312 0.000 2.686 57 S HA 0.247 4.718 4.470 0.001 0.000 0.270 57 S C 1.043 175.631 174.600 -0.021 0.000 1.194 57 S CA -0.677 57.612 58.200 0.147 0.000 0.990 57 S CB 1.104 64.363 63.200 0.098 0.000 1.029 57 S HN 0.775 9.085 8.310 0.000 0.000 0.560 58 K N 0.972 121.285 120.400 -0.145 0.000 2.280 58 K HA -0.144 4.177 4.320 0.001 0.000 0.202 58 K C 0.361 176.647 176.600 -0.524 0.000 1.047 58 K CA 1.592 57.671 56.287 -0.346 0.000 0.942 58 K CB -0.543 31.811 32.500 -0.242 0.000 0.739 58 K HN 0.645 8.895 8.250 0.000 0.000 0.457 59 D N -0.651 119.582 120.400 -0.278 0.000 2.328 59 D HA -0.119 4.522 4.640 0.001 0.000 0.226 59 D C -0.092 176.171 176.300 -0.061 0.000 1.066 59 D CA -0.198 53.690 54.000 -0.188 0.000 0.861 59 D CB -0.528 40.246 40.800 -0.043 0.000 0.912 59 D HN 0.509 8.879 8.370 0.000 0.000 0.521 60 W N 0.039 121.305 121.300 -0.058 0.000 1.828 60 W HA -0.286 4.374 4.660 0.000 0.000 0.253 60 W C 0.291 176.604 176.519 -0.344 0.000 1.019 60 W CA 0.449 57.643 57.345 -0.252 0.000 0.447 60 W CB -2.435 26.831 29.460 -0.323 0.000 2.033 60 W HN 0.201 8.381 8.180 0.000 0.000 1.268 61 S N 0.774 116.470 115.700 -0.007 0.000 2.565 61 S HA 0.594 5.065 4.470 0.001 0.000 0.276 61 S C -0.123 174.338 174.600 -0.232 0.000 1.326 61 S CA -0.707 57.448 58.200 -0.075 0.000 1.045 61 S CB 0.762 63.974 63.200 0.019 0.000 0.918 61 S HN 0.069 8.379 8.310 0.000 0.000 0.505 62 F N 1.852 121.605 119.950 -0.327 0.000 2.406 62 F HA 0.521 5.049 4.527 0.001 0.000 0.327 62 F C 0.316 175.763 175.800 -0.589 0.000 1.153 62 F CA -0.440 57.229 58.000 -0.551 0.000 1.218 62 F CB 0.557 39.012 39.000 -0.908 0.000 1.215 62 F HN 0.766 9.066 8.300 0.000 0.000 0.570 63 Y N -0.578 119.688 120.300 -0.056 0.000 2.544 63 Y HA 0.824 5.375 4.550 0.001 0.000 0.342 63 Y C -2.055 173.991 175.900 0.244 0.000 1.062 63 Y CA -1.928 56.210 58.100 0.063 0.000 1.023 63 Y CB 1.075 39.556 38.460 0.035 0.000 1.308 63 Y HN 0.477 8.757 8.280 0.000 0.000 0.457 64 L N 3.698 125.214 121.223 0.488 0.000 2.466 64 L HA 0.545 4.886 4.340 0.001 0.000 0.258 64 L C -1.760 175.428 176.870 0.530 0.000 0.973 64 L CA -1.071 54.035 54.840 0.445 0.000 0.826 64 L CB 2.658 44.958 42.059 0.402 0.000 1.372 64 L HN 0.748 8.978 8.230 0.000 0.000 0.409 65 L N 1.999 123.510 121.223 0.479 0.000 2.319 65 L HA 0.556 4.896 4.340 0.001 0.000 0.281 65 L C -1.480 175.633 176.870 0.405 0.000 1.005 65 L CA 0.022 55.170 54.840 0.514 0.000 0.828 65 L CB 0.975 43.279 42.059 0.407 0.000 1.227 65 L HN 0.268 8.498 8.230 0.000 0.000 0.415 66 Y N 5.602 126.081 120.300 0.299 0.000 2.330 66 Y HA 0.605 5.156 4.550 0.001 0.000 0.336 66 Y C -0.585 175.436 175.900 0.203 0.000 1.036 66 Y CA -0.159 58.062 58.100 0.202 0.000 1.125 66 Y CB 1.285 39.791 38.460 0.077 0.000 1.194 66 Y HN 0.593 8.873 8.280 0.000 0.000 0.469 67 Y N -0.603 119.763 120.300 0.110 0.000 2.562 67 Y HA 0.799 5.349 4.550 0.001 0.000 0.345 67 Y C -0.872 175.076 175.900 0.080 0.000 1.045 67 Y CA -1.491 56.635 58.100 0.042 0.000 1.028 67 Y CB 1.804 40.269 38.460 0.008 0.000 1.297 67 Y HN 0.487 8.767 8.280 0.000 0.000 0.463 68 T N 1.074 115.724 114.554 0.160 0.000 2.982 68 T HA 0.269 4.619 4.350 0.001 0.000 0.321 68 T C -1.559 173.191 174.700 0.085 0.000 1.229 68 T CA -0.630 61.522 62.100 0.086 0.000 1.044 68 T CB 1.565 70.409 68.868 -0.041 0.000 1.184 68 T HN 0.894 9.134 8.240 0.000 0.000 0.477 69 E N 2.488 122.668 120.200 -0.035 0.000 2.373 69 E HA 0.533 4.884 4.350 0.001 0.000 0.267 69 E C -0.840 175.703 176.600 -0.094 0.000 1.032 69 E CA -0.316 55.822 56.400 -0.436 0.000 0.889 69 E CB 0.408 29.813 29.700 -0.492 0.000 0.984 69 E HN 0.454 8.814 8.360 0.000 0.000 0.425 70 F N -0.169 119.522 119.950 -0.432 0.000 2.719 70 F HA 0.402 4.930 4.527 0.001 0.000 0.309 70 F C -1.607 174.032 175.800 -0.270 0.000 1.138 70 F CA -1.144 56.666 58.000 -0.317 0.000 0.943 70 F CB 1.217 39.953 39.000 -0.439 0.000 1.304 70 F HN 0.118 8.418 8.300 0.000 0.000 0.445 71 T N 4.454 118.728 114.554 -0.468 0.000 2.977 71 T HA 0.429 4.779 4.350 0.001 0.000 0.346 71 T C -2.779 171.668 174.700 -0.421 0.000 1.140 71 T CA -1.098 60.706 62.100 -0.493 0.000 1.040 71 T CB 1.002 69.747 68.868 -0.205 0.000 1.046 71 T HN 0.510 8.750 8.240 0.000 0.000 0.494 72 P HA 0.170 4.590 4.420 0.000 0.000 0.267 72 P C -0.085 177.260 177.300 0.075 0.000 1.200 72 P CA 0.005 63.028 63.100 -0.128 0.000 0.772 72 P CB 0.722 32.392 31.700 -0.050 0.000 0.855 73 T N -2.259 112.432 114.554 0.229 0.000 2.742 73 T HA 0.285 4.636 4.350 0.001 0.000 0.282 73 T C 0.984 175.780 174.700 0.160 0.000 1.025 73 T CA -0.438 61.752 62.100 0.150 0.000 1.020 73 T CB 1.538 70.482 68.868 0.126 0.000 1.317 73 T HN 0.290 8.530 8.240 0.000 0.000 0.538 74 E N 0.823 121.083 120.200 0.100 0.000 2.072 74 E HA -0.074 4.277 4.350 0.001 0.000 0.190 74 E C 1.677 178.324 176.600 0.078 0.000 0.982 74 E CA 1.770 58.217 56.400 0.078 0.000 0.803 74 E CB -0.170 29.558 29.700 0.048 0.000 0.755 74 E HN 0.679 9.039 8.360 0.000 0.000 0.453 75 K N -0.120 120.323 120.400 0.072 0.000 2.334 75 K HA 0.179 4.500 4.320 0.001 0.000 0.195 75 K C -0.013 176.617 176.600 0.051 0.000 1.045 75 K CA 0.223 56.541 56.287 0.052 0.000 1.004 75 K CB -0.178 32.340 32.500 0.030 0.000 0.837 75 K HN -0.085 8.165 8.250 0.000 0.000 0.510 76 D N 2.824 123.269 120.400 0.075 0.000 2.458 76 D HA 0.010 4.651 4.640 0.001 0.000 0.243 76 D C -0.505 175.789 176.300 -0.009 0.000 1.146 76 D CA 0.552 54.546 54.000 -0.011 0.000 0.877 76 D CB 0.639 41.455 40.800 0.027 0.000 1.176 76 D HN 0.290 8.660 8.370 0.000 0.000 0.461 77 E N 1.636 121.740 120.200 -0.160 0.000 2.191 77 E HA 0.376 4.727 4.350 0.001 0.000 0.278 77 E C -0.809 175.645 176.600 -0.242 0.000 0.972 77 E CA -0.635 55.739 56.400 -0.044 0.000 0.804 77 E CB 1.362 31.053 29.700 -0.015 0.000 1.110 77 E HN 0.339 8.699 8.360 0.000 0.000 0.394 78 Y N 0.362 120.819 120.300 0.261 0.000 2.536 78 Y HA 0.698 5.248 4.550 0.001 0.000 0.347 78 Y C -0.032 175.970 175.900 0.170 0.000 1.000 78 Y CA -0.714 57.494 58.100 0.179 0.000 1.051 78 Y CB 2.371 40.909 38.460 0.130 0.000 1.259 78 Y HN 0.632 8.912 8.280 0.000 0.000 0.468 79 A N 0.497 123.456 122.820 0.232 0.000 2.599 79 A HA 0.667 4.988 4.320 0.001 0.000 0.290 79 A C -1.928 175.704 177.584 0.080 0.000 1.101 79 A CA -0.750 51.380 52.037 0.155 0.000 0.674 79 A CB 1.079 20.141 19.000 0.104 0.000 1.277 79 A HN 0.831 8.981 8.150 0.000 0.000 0.419 80 c N 0.640 119.274 118.600 0.056 0.000 2.379 80 c HA 0.849 5.420 4.570 0.001 0.000 0.323 80 c C -0.014 174.064 174.090 -0.020 0.000 1.262 80 c CA -0.441 55.889 56.329 0.001 0.000 1.581 80 c CB 0.516 43.030 42.510 0.007 0.000 2.221 80 c HN 0.880 9.110 8.230 0.000 0.000 0.497 81 R N 4.681 125.145 120.500 -0.060 0.000 2.360 81 R HA 0.748 5.089 4.340 0.001 0.000 0.318 81 R C -1.616 174.614 176.300 -0.117 0.000 0.950 81 R CA -0.306 55.755 56.100 -0.066 0.000 0.837 81 R CB 1.275 31.544 30.300 -0.052 0.000 1.165 81 R HN 0.669 8.939 8.270 0.000 0.000 0.458 82 V N 4.201 124.051 119.914 -0.107 0.000 2.555 82 V HA 0.432 4.553 4.120 0.001 0.000 0.302 82 V C -0.420 175.613 176.094 -0.102 0.000 1.038 82 V CA -0.903 61.309 62.300 -0.147 0.000 0.887 82 V CB 1.860 33.586 31.823 -0.163 0.000 0.991 82 V HN 0.838 9.028 8.190 0.000 0.000 0.434 83 N N 1.876 120.512 118.700 -0.107 0.000 2.249 83 N HA 0.505 5.246 4.740 0.001 0.000 0.296 83 N C -1.619 173.879 175.510 -0.020 0.000 1.051 83 N CA -0.533 52.483 53.050 -0.056 0.000 0.815 83 N CB 1.478 39.928 38.487 -0.062 0.000 1.487 83 N HN 0.926 9.306 8.380 0.000 0.000 0.475 84 H N 2.595 121.600 119.070 -0.108 0.000 3.046 84 H HA 0.091 4.648 4.556 0.001 0.000 0.361 84 H C 0.164 175.467 175.328 -0.042 0.000 1.235 84 H CA -0.527 55.462 56.048 -0.098 0.000 1.146 84 H CB 2.141 31.830 29.762 -0.123 0.000 1.859 84 H HN 0.370 8.650 8.280 0.000 0.000 0.548 85 V N 3.292 122.859 119.914 -0.578 0.000 2.660 85 V HA -0.240 3.881 4.120 0.001 0.000 0.257 85 V C 1.996 178.021 176.094 -0.115 0.000 1.088 85 V CA 3.065 65.176 62.300 -0.315 0.000 1.106 85 V CB -0.654 30.969 31.823 -0.333 0.000 0.686 85 V HN 0.896 9.086 8.190 0.000 0.000 0.481 86 T N -2.504 112.075 114.554 0.041 0.000 3.113 86 T HA 0.207 4.558 4.350 0.001 0.000 0.256 86 T C 0.478 175.242 174.700 0.107 0.000 1.131 86 T CA 0.101 62.296 62.100 0.158 0.000 1.074 86 T CB -0.295 68.757 68.868 0.307 0.000 0.944 86 T HN 0.366 8.606 8.240 0.000 0.000 0.516 87 L N 2.258 123.529 121.223 0.081 0.000 2.296 87 L HA 0.421 4.761 4.340 0.001 0.000 0.286 87 L C 1.556 178.435 176.870 0.015 0.000 1.023 87 L CA -0.762 54.105 54.840 0.046 0.000 0.812 87 L CB 1.887 43.972 42.059 0.043 0.000 1.223 87 L HN 0.151 8.381 8.230 0.000 0.000 0.421 88 S N 1.906 117.613 115.700 0.012 0.000 2.368 88 S HA -0.117 4.354 4.470 0.001 0.000 0.224 88 S C 0.511 175.109 174.600 -0.003 0.000 1.029 88 S CA 0.449 58.650 58.200 0.003 0.000 0.988 88 S CB -0.225 62.978 63.200 0.005 0.000 0.838 88 S HN 0.741 9.051 8.310 0.000 0.000 0.462 89 Q N 0.611 120.411 119.800 -0.001 0.000 2.423 89 Q HA 0.662 5.002 4.340 0.001 0.000 0.278 89 Q C -3.428 172.567 176.000 -0.008 0.000 1.097 89 Q CA -2.783 53.016 55.803 -0.006 0.000 0.809 89 Q CB 0.924 29.660 28.738 -0.004 0.000 1.391 89 Q HN -0.050 8.220 8.270 0.000 0.000 0.428 90 P HA -0.047 4.373 4.420 0.000 0.000 0.264 90 P C -1.180 176.109 177.300 -0.018 0.000 1.183 90 P CA 0.153 63.239 63.100 -0.024 0.000 0.763 90 P CB 0.439 32.120 31.700 -0.030 0.000 0.807 91 K N 3.728 124.115 120.400 -0.022 0.000 2.183 91 K HA 0.435 4.756 4.320 0.001 0.000 0.274 91 K C -0.660 175.931 176.600 -0.014 0.000 1.009 91 K CA -0.477 55.802 56.287 -0.013 0.000 0.888 91 K CB 0.385 32.878 32.500 -0.011 0.000 1.078 91 K HN 0.392 8.642 8.250 0.000 0.000 0.459 92 I N 4.238 124.808 120.570 -0.000 0.000 2.441 92 I HA 0.299 4.469 4.170 0.001 0.000 0.295 92 I C -0.867 175.267 176.117 0.028 0.000 0.994 92 I CA -1.233 60.072 61.300 0.009 0.000 1.144 92 I CB 2.037 40.043 38.000 0.011 0.000 1.314 92 I HN 0.261 8.471 8.210 0.000 0.000 0.445 93 V N 6.043 125.983 119.914 0.044 0.000 2.443 93 V HA 0.300 4.421 4.120 0.001 0.000 0.293 93 V C -0.123 176.036 176.094 0.109 0.000 1.021 93 V CA -0.991 61.352 62.300 0.072 0.000 0.848 93 V CB 1.626 33.498 31.823 0.082 0.000 0.998 93 V HN 0.655 8.845 8.190 0.000 0.000 0.424 94 K N 3.033 123.500 120.400 0.112 0.000 2.237 94 K HA 0.217 4.537 4.320 0.001 0.000 0.270 94 K C -0.524 176.215 176.600 0.231 0.000 1.015 94 K CA -0.409 55.971 56.287 0.155 0.000 0.949 94 K CB 1.196 33.757 32.500 0.103 0.000 0.976 94 K HN 0.673 8.923 8.250 0.000 0.000 0.472 95 W N 3.941 125.306 121.300 0.108 0.000 2.266 95 W HA 0.070 4.731 4.660 0.001 0.000 0.317 95 W C -0.609 175.989 176.519 0.131 0.000 1.310 95 W CA -0.211 57.209 57.345 0.125 0.000 1.207 95 W CB 0.507 30.051 29.460 0.141 0.000 1.199 95 W HN 0.431 8.611 8.180 0.000 0.000 0.544 96 D N 5.692 125.864 120.400 -0.381 0.000 2.462 96 D HA 0.197 4.838 4.640 0.001 0.000 0.245 96 D C 1.061 176.957 176.300 -0.674 0.000 1.122 96 D CA -0.408 53.303 54.000 -0.482 0.000 0.864 96 D CB 1.041 41.747 40.800 -0.157 0.000 1.098 96 D HN 0.626 8.996 8.370 0.000 0.000 0.541 97 R N 1.909 121.826 120.500 -0.970 0.000 2.226 97 R HA -0.129 4.211 4.340 0.001 0.000 0.246 97 R C 0.227 176.446 176.300 -0.135 0.000 1.161 97 R CA 1.122 56.892 56.100 -0.549 0.000 0.997 97 R CB 0.094 30.147 30.300 -0.413 0.000 0.870 97 R HN 0.367 8.637 8.270 0.000 0.000 0.465 98 D N -0.601 119.717 120.400 -0.136 0.000 2.427 98 D HA 0.156 4.797 4.640 0.001 0.000 0.224 98 D C 0.309 176.605 176.300 -0.007 0.000 1.157 98 D CA 0.365 54.341 54.000 -0.040 0.000 0.828 98 D CB 0.469 41.241 40.800 -0.047 0.000 0.974 98 D HN 0.085 8.455 8.370 0.000 0.000 0.498 99 M N 0.000 119.612 119.600 0.019 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.630 32.600 0.050 0.000 1.302 99 M HN 0.000 8.290 8.290 0.000 0.000 0.411