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 2baf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGTFREEGSV SSGTKQEFHT GKLVTTKGDK ELLIDNEKVT SGHTTTTRRS DATA SEQUENCE cSKVITKTVT NADGRTETTK EVVKSEDGSD cGDADFDWHH TFPSRGNLDD DATA SEQUENCE FFHRDKDDFF TRSSHEFDGR TGLAPEFAAL GESGSSSSKT STHSKQFVSS DATA SEQUENCE STTVNRGGSA IESKHF 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 M HA 0.000 4.504 4.480 0.041 0.000 0.227 1 M C 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 G N 3.176 111.971 108.800 -0.009 0.000 3.379 2 G HA2 -0.216 3.515 3.960 -0.382 0.000 0.653 2 G HA3 -0.216 3.536 3.960 -0.346 0.000 0.653 2 G C -0.613 174.203 174.900 -0.141 0.000 0.872 2 G CA -0.459 44.486 45.100 -0.260 0.000 0.754 2 G HN 0.286 8.554 8.290 -0.036 0.000 0.467 3 T N 1.707 116.122 114.554 -0.231 0.000 2.896 3 T HA -0.206 4.169 4.350 0.043 0.000 0.263 3 T C 0.776 175.520 174.700 0.073 0.000 1.050 3 T CA 0.271 62.345 62.100 -0.043 0.000 1.140 3 T CB 0.370 69.199 68.868 -0.065 0.000 0.877 3 T HN -0.097 7.956 8.240 -0.313 0.000 0.457 4 F N 0.193 120.138 119.950 -0.008 0.000 2.340 4 F HA -0.480 4.041 4.527 -0.009 0.000 0.593 4 F C 0.540 176.335 175.800 -0.009 0.000 0.873 4 F CA 2.444 60.439 58.000 -0.009 0.000 1.389 4 F CB -1.051 37.943 39.000 -0.011 0.000 1.302 4 F HN -0.117 7.820 8.300 -0.605 0.000 0.245 5 R N -2.566 118.076 120.500 0.237 0.000 2.518 5 R HA 0.091 4.478 4.340 0.080 0.000 0.419 5 R C -1.316 175.033 176.300 0.082 0.000 0.902 5 R CA -1.090 55.077 56.100 0.111 0.000 1.146 5 R CB 1.834 32.185 30.300 0.086 0.000 1.652 5 R HN -0.026 8.434 8.270 0.316 0.000 0.555 6 E N 2.077 122.336 120.200 0.100 0.000 2.415 6 E HA -0.136 4.244 4.350 0.049 0.000 0.263 6 E C -0.373 176.252 176.600 0.042 0.000 0.995 6 E CA 1.164 57.603 56.400 0.064 0.000 0.915 6 E CB 0.738 30.483 29.700 0.075 0.000 0.951 6 E HN -0.400 8.049 8.360 0.148 0.000 0.449 7 E N 4.568 124.785 120.200 0.029 0.000 2.624 7 E HA 0.055 4.417 4.350 0.020 0.000 0.192 7 E C -1.040 175.569 176.600 0.015 0.000 0.961 7 E CA 0.280 56.692 56.400 0.020 0.000 1.632 7 E CB 0.952 30.663 29.700 0.018 0.000 2.082 7 E HN 0.460 8.835 8.360 0.026 0.000 1.040 8 G N -0.342 108.466 108.800 0.014 0.000 4.309 8 G HA2 -0.101 3.864 3.960 0.009 0.000 0.201 8 G HA3 -0.101 3.864 3.960 0.008 0.000 0.201 8 G C -1.029 173.876 174.900 0.008 0.000 1.024 8 G CA 1.097 46.203 45.100 0.010 0.000 1.007 8 G HN 0.048 8.332 8.290 0.016 0.015 0.348 9 S N 0.435 116.139 115.700 0.007 0.000 2.640 9 S HA 0.032 4.503 4.470 0.002 0.000 0.163 9 S C -0.951 173.651 174.600 0.003 0.000 0.936 9 S CA 0.393 58.596 58.200 0.004 0.000 1.081 9 S CB -0.403 62.798 63.200 0.002 0.000 1.720 9 S HN -0.438 7.877 8.310 0.008 0.000 0.488 10 V N 0.865 120.782 119.914 0.004 0.000 1.983 10 V HA -0.049 4.074 4.120 0.005 0.000 0.237 10 V C -1.020 175.072 176.094 -0.003 0.000 1.601 10 V CA 0.608 62.909 62.300 0.003 0.000 1.566 10 V CB -2.260 29.567 31.823 0.006 0.000 1.557 10 V HN 0.197 8.391 8.190 0.007 0.000 0.500 11 S N 5.316 121.016 115.700 -0.001 0.000 2.873 11 S HA 0.216 4.685 4.470 -0.002 0.000 0.303 11 S C -1.301 173.302 174.600 0.004 0.000 1.222 11 S CA -0.550 57.650 58.200 -0.001 0.000 0.923 11 S CB 1.863 65.060 63.200 -0.005 0.000 1.286 11 S HN 0.328 8.592 8.310 0.001 0.047 0.571 12 S N -0.197 115.507 115.700 0.007 0.000 2.547 12 S HA 0.118 4.593 4.470 0.007 0.000 0.270 12 S C -1.652 172.953 174.600 0.007 0.000 1.150 12 S CA -0.171 58.035 58.200 0.009 0.000 0.850 12 S CB 1.921 65.130 63.200 0.015 0.000 1.118 12 S HN -0.007 8.307 8.310 0.007 0.000 0.461 13 G N 0.471 109.275 108.800 0.006 0.000 2.880 13 G HA2 -0.197 3.765 3.960 0.003 0.000 0.686 13 G HA3 -0.197 3.765 3.960 0.004 0.000 0.686 13 G C 0.554 175.451 174.900 -0.005 0.000 1.505 13 G CA -0.594 44.507 45.100 0.002 0.000 1.057 13 G HN 0.041 8.335 8.290 0.007 0.000 0.599 14 T N -3.016 111.534 114.554 -0.008 0.000 2.869 14 T HA -0.262 4.083 4.350 -0.010 0.000 0.270 14 T C 0.459 175.146 174.700 -0.020 0.000 1.082 14 T CA 1.553 63.645 62.100 -0.012 0.000 1.123 14 T CB 0.261 69.122 68.868 -0.012 0.000 0.856 14 T HN -0.113 8.124 8.240 -0.005 0.000 0.499 15 K N 0.024 120.408 120.400 -0.027 0.000 2.582 15 K HA 0.051 4.350 4.320 -0.035 0.000 0.259 15 K C -1.980 174.586 176.600 -0.057 0.000 0.973 15 K CA 0.141 56.403 56.287 -0.043 0.000 0.880 15 K CB 1.772 34.237 32.500 -0.059 0.000 1.310 15 K HN -0.681 7.506 8.250 -0.022 0.050 0.443 16 Q N 4.624 124.397 119.800 -0.044 0.000 2.242 16 Q HA -0.118 4.213 4.340 -0.015 0.000 0.284 16 Q C 0.502 176.396 176.000 -0.177 0.000 1.130 16 Q CA 1.067 56.846 55.803 -0.040 0.000 0.940 16 Q CB -0.073 28.697 28.738 0.053 0.000 1.146 16 Q HN 0.313 8.566 8.270 -0.028 0.000 0.388 17 E N 3.432 123.506 120.200 -0.210 0.000 2.107 17 E HA -0.190 3.792 4.350 -0.613 0.000 0.191 17 E C 0.273 176.148 176.600 -1.208 0.000 0.982 17 E CA 1.562 57.627 56.400 -0.559 0.000 0.809 17 E CB 0.523 30.118 29.700 -0.175 0.000 0.756 17 E HN 0.457 8.765 8.360 -0.086 0.000 0.459 18 F N -3.252 116.612 119.950 -0.144 0.000 2.453 18 F HA 0.123 4.356 4.527 -0.489 0.000 0.382 18 F C -1.866 173.793 175.800 -0.235 0.000 1.495 18 F CA -0.779 57.045 58.000 -0.292 0.000 1.071 18 F CB 0.120 39.021 39.000 -0.165 0.000 1.577 18 F HN -0.589 7.685 8.300 -0.042 0.000 0.508 19 H N -4.355 114.754 119.070 0.067 0.000 2.741 19 H HA -0.307 4.257 4.556 0.014 0.000 0.323 19 H C 0.467 175.834 175.328 0.065 0.000 1.163 19 H CA -0.442 55.635 56.048 0.047 0.000 1.124 19 H CB -0.556 29.234 29.762 0.047 0.000 1.035 19 H HN -0.467 7.768 8.280 -0.075 0.000 0.790 20 T N 0.133 114.801 114.554 0.190 0.000 2.788 20 T HA -0.217 4.189 4.350 0.093 0.000 0.333 20 T C 1.136 175.900 174.700 0.106 0.000 1.090 20 T CA 0.909 63.075 62.100 0.110 0.000 1.094 20 T CB 0.689 69.600 68.868 0.071 0.000 0.999 20 T HN 0.148 8.496 8.240 0.181 0.000 0.549 21 G N 1.974 110.817 108.800 0.072 0.000 5.310 21 G HA2 -0.016 3.974 3.960 0.050 0.000 0.203 21 G HA3 -0.016 3.978 3.960 0.056 0.000 0.203 21 G C -1.780 173.140 174.900 0.033 0.000 0.800 21 G CA 0.034 45.166 45.100 0.053 0.000 0.754 21 G HN 0.199 8.526 8.290 0.061 0.000 0.308 22 K N -0.740 119.679 120.400 0.032 0.000 2.575 22 K HA 0.270 4.600 4.320 0.016 0.000 0.255 22 K C -0.752 175.860 176.600 0.020 0.000 0.953 22 K CA 0.214 56.514 56.287 0.021 0.000 0.840 22 K CB 1.032 33.544 32.500 0.021 0.000 1.303 22 K HN -0.495 7.777 8.250 0.037 0.000 0.438 23 L N 1.825 123.056 121.223 0.015 0.000 2.116 23 L HA 0.094 4.443 4.340 0.015 0.000 0.200 23 L C -0.033 176.844 176.870 0.011 0.000 1.084 23 L CA 0.353 55.201 54.840 0.013 0.000 0.766 23 L CB -0.038 42.027 42.059 0.010 0.000 0.930 23 L HN -0.112 8.126 8.230 0.012 0.000 0.453 24 V N 0.128 120.048 119.914 0.009 0.000 2.347 24 V HA 0.092 4.217 4.120 0.008 0.000 0.280 24 V C -0.369 175.730 176.094 0.008 0.000 1.021 24 V CA -0.522 61.782 62.300 0.008 0.000 0.847 24 V CB 1.214 33.041 31.823 0.006 0.000 0.990 24 V HN -0.399 7.796 8.190 0.008 0.000 0.444 25 T N 2.877 117.436 114.554 0.009 0.000 3.043 25 T HA -0.154 4.201 4.350 0.009 0.000 0.263 25 T C 1.281 175.984 174.700 0.006 0.000 1.094 25 T CA 1.525 63.630 62.100 0.009 0.000 1.127 25 T CB 0.775 69.649 68.868 0.010 0.000 0.905 25 T HN 0.327 8.572 8.240 0.009 0.000 0.490 26 T N 0.698 115.255 114.554 0.006 0.000 2.700 26 T HA -0.345 4.008 4.350 0.004 0.000 0.226 26 T C -0.150 174.552 174.700 0.003 0.000 1.209 26 T CA 1.096 63.199 62.100 0.004 0.000 1.755 26 T CB 0.086 68.957 68.868 0.004 0.000 1.080 26 T HN 0.007 8.224 8.240 0.006 0.026 0.380 27 K N 0.650 121.052 120.400 0.003 0.000 2.285 27 K HA -0.145 4.176 4.320 0.001 0.000 0.255 27 K C 0.081 176.682 176.600 0.002 0.000 1.000 27 K CA 0.448 56.737 56.287 0.002 0.000 0.887 27 K CB 0.361 32.862 32.500 0.002 0.000 0.997 27 K HN -0.188 8.063 8.250 0.003 0.000 0.510 28 G N -4.010 104.791 108.800 0.001 0.000 4.362 28 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 28 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 28 G C -2.002 172.897 174.900 -0.001 0.000 0.795 28 G CA -0.433 44.667 45.100 -0.000 0.000 0.920 28 G HN 0.070 8.360 8.290 0.000 0.000 0.715 29 D N -0.729 119.670 120.400 -0.001 0.000 2.458 29 D HA -0.049 4.590 4.640 -0.003 0.000 0.243 29 D C -0.191 176.108 176.300 -0.003 0.000 1.146 29 D CA 0.147 54.146 54.000 -0.002 0.000 0.877 29 D CB 0.402 41.201 40.800 -0.002 0.000 1.176 29 D HN -0.289 8.080 8.370 -0.001 0.000 0.461 30 K N 0.560 120.958 120.400 -0.004 0.000 2.614 30 K HA 0.047 4.365 4.320 -0.004 0.000 0.198 30 K C -1.010 175.587 176.600 -0.005 0.000 1.338 30 K CA 0.346 56.630 56.287 -0.004 0.000 1.066 30 K CB 1.302 33.799 32.500 -0.005 0.000 1.119 30 K HN 0.337 8.585 8.250 -0.004 0.000 0.609 31 E N -1.899 118.298 120.200 -0.005 0.000 2.321 31 E HA -0.026 4.320 4.350 -0.006 0.000 0.158 31 E C -0.140 176.456 176.600 -0.005 0.000 0.877 31 E CA 0.127 56.524 56.400 -0.006 0.000 1.344 31 E CB -0.449 29.247 29.700 -0.007 0.000 1.630 31 E HN -0.105 8.252 8.360 -0.005 0.000 0.669 32 L N 0.620 121.841 121.223 -0.005 0.000 2.456 32 L HA -0.114 4.224 4.340 -0.005 0.000 0.224 32 L C 0.432 177.299 176.870 -0.005 0.000 1.148 32 L CA 1.608 56.445 54.840 -0.004 0.000 0.825 32 L CB -0.252 41.805 42.059 -0.004 0.000 0.937 32 L HN -0.160 8.067 8.230 -0.004 0.000 0.450 33 L N -4.166 117.054 121.223 -0.005 0.000 2.700 33 L HA -0.163 4.174 4.340 -0.005 0.000 0.240 33 L C 0.029 176.896 176.870 -0.006 0.000 1.162 33 L CA -0.331 54.506 54.840 -0.005 0.000 0.874 33 L CB -1.197 40.859 42.059 -0.005 0.000 1.001 33 L HN -0.585 7.584 8.230 -0.005 0.058 0.447 34 I N -0.092 120.474 120.570 -0.006 0.000 3.058 34 I HA -0.370 3.796 4.170 -0.007 0.000 0.299 34 I C -0.882 175.231 176.117 -0.007 0.000 1.238 34 I CA 0.476 61.772 61.300 -0.006 0.000 1.423 34 I CB 1.108 39.105 38.000 -0.006 0.000 1.330 34 I HN -0.896 7.180 8.210 -0.005 0.131 0.589 35 D N 4.678 125.073 120.400 -0.008 0.000 2.434 35 D HA -0.050 4.584 4.640 -0.010 0.000 0.252 35 D C 0.146 176.441 176.300 -0.008 0.000 1.185 35 D CA 1.311 55.305 54.000 -0.009 0.000 0.886 35 D CB 0.165 40.959 40.800 -0.011 0.000 1.148 35 D HN 0.114 8.479 8.370 -0.008 0.000 0.483 36 N N 4.354 123.049 118.700 -0.008 0.000 2.148 36 N HA -0.197 4.540 4.740 -0.005 0.000 0.186 36 N C 0.777 176.284 175.510 -0.006 0.000 1.031 36 N CA 2.002 55.049 53.050 -0.006 0.000 0.848 36 N CB 0.011 38.495 38.487 -0.005 0.000 1.005 36 N HN 0.231 8.606 8.380 -0.009 0.000 0.427 37 E N -0.944 119.251 120.200 -0.009 0.000 2.204 37 E HA -0.257 4.090 4.350 -0.005 0.000 0.195 37 E C -0.333 176.261 176.600 -0.009 0.000 0.990 37 E CA 0.915 57.309 56.400 -0.010 0.000 0.821 37 E CB -0.196 29.492 29.700 -0.021 0.000 0.750 37 E HN 0.121 8.474 8.360 -0.012 0.000 0.477 38 K N -3.280 117.114 120.400 -0.011 0.000 0.975 38 K HA -0.238 4.076 4.320 -0.010 0.000 0.771 38 K C -0.294 176.299 176.600 -0.010 0.000 2.087 38 K CA 0.680 56.962 56.287 -0.009 0.000 1.461 38 K CB -0.328 32.170 32.500 -0.003 0.000 2.591 38 K HN -0.470 7.745 8.250 -0.012 0.027 0.353 39 V N -1.884 118.026 119.914 -0.007 0.000 2.180 39 V HA -0.094 4.018 4.120 -0.014 0.000 0.238 39 V C -0.702 175.395 176.094 0.006 0.000 1.337 39 V CA 1.214 63.511 62.300 -0.006 0.000 1.338 39 V CB -1.842 29.979 31.823 -0.003 0.000 1.431 39 V HN 0.207 8.394 8.190 -0.005 0.000 0.498 40 T N 5.574 120.134 114.554 0.009 0.000 2.622 40 T HA 0.040 4.414 4.350 0.040 0.000 0.225 40 T C -0.842 173.894 174.700 0.059 0.000 1.092 40 T CA -0.967 61.152 62.100 0.032 0.000 1.242 40 T CB 0.809 69.692 68.868 0.024 0.000 1.927 40 T HN -0.005 8.204 8.240 -0.005 0.028 0.428 41 S N 2.663 118.403 115.700 0.066 0.000 2.544 41 S HA -0.116 4.468 4.470 0.190 0.000 0.290 41 S C -0.456 174.185 174.600 0.068 0.000 1.276 41 S CA 1.284 59.551 58.200 0.111 0.000 1.075 41 S CB 0.484 63.729 63.200 0.075 0.000 0.849 41 S HN 0.069 8.407 8.310 0.047 0.000 0.494 42 G N 4.795 113.647 108.800 0.086 0.000 2.880 42 G HA2 0.092 4.017 3.960 -0.059 0.000 0.303 42 G HA3 0.092 3.915 3.960 -0.228 0.000 0.303 42 G C -2.138 172.410 174.900 -0.586 0.000 2.853 42 G CA 0.074 45.072 45.100 -0.170 0.000 0.748 42 G HN 0.052 8.595 8.290 0.422 0.000 0.349 43 H N 1.015 120.083 119.070 -0.002 0.000 2.981 43 H HA 0.219 4.774 4.556 -0.002 0.000 0.327 43 H C -0.698 174.629 175.328 -0.002 0.000 1.342 43 H CA -1.001 55.046 56.048 -0.002 0.000 1.123 43 H CB 2.239 32.000 29.762 -0.002 0.000 1.851 43 H HN -0.223 8.101 8.280 0.073 0.000 0.531 44 T N -0.863 113.766 114.554 0.125 0.000 2.904 44 T HA 0.187 4.564 4.350 0.045 0.000 0.290 44 T C -0.098 174.638 174.700 0.060 0.000 1.018 44 T CA 0.060 62.199 62.100 0.064 0.000 1.075 44 T CB 1.228 70.122 68.868 0.043 0.000 0.986 44 T HN 0.060 8.390 8.240 0.150 0.000 0.523 45 T N -5.088 109.488 114.554 0.037 0.000 3.525 45 T HA 0.206 4.690 4.350 0.025 -0.119 0.286 45 T C 0.678 175.388 174.700 0.017 0.000 0.944 45 T CA 0.018 62.133 62.100 0.026 0.000 1.063 45 T CB 1.281 70.164 68.868 0.026 0.000 1.179 45 T HN 0.258 8.516 8.240 0.030 0.000 0.493 46 T N 0.164 114.727 114.554 0.015 0.000 2.867 46 T HA -0.218 4.137 4.350 0.008 0.000 0.268 46 T C 0.807 175.513 174.700 0.009 0.000 1.057 46 T CA 2.144 64.250 62.100 0.010 0.000 1.136 46 T CB -0.282 68.591 68.868 0.009 0.000 0.874 46 T HN 0.038 8.289 8.240 0.017 0.000 0.466 47 T N 0.877 115.437 114.554 0.011 0.000 2.698 47 T HA -0.243 4.111 4.350 0.007 0.000 0.260 47 T C -1.101 173.605 174.700 0.009 0.000 1.044 47 T CA 2.425 64.531 62.100 0.010 0.000 1.149 47 T CB 0.383 69.257 68.868 0.011 0.000 0.864 47 T HN -0.329 7.905 8.240 0.014 0.014 0.419 48 R N -3.006 117.502 120.500 0.012 0.000 2.626 48 R HA 0.661 5.151 4.340 0.007 -0.146 0.274 48 R C -1.979 174.326 176.300 0.010 0.000 1.031 48 R CA -2.051 54.055 56.100 0.009 0.000 0.898 48 R CB 3.211 33.517 30.300 0.010 0.000 1.222 48 R HN -0.609 7.671 8.270 0.016 0.000 0.455 49 R N 3.225 123.727 120.500 0.004 0.000 2.254 49 R HA 0.318 4.660 4.340 0.002 0.000 0.318 49 R C 0.077 176.374 176.300 -0.005 0.000 1.031 49 R CA -0.763 55.337 56.100 0.000 0.000 0.905 49 R CB 1.571 31.870 30.300 -0.003 0.000 1.050 49 R HN 0.113 8.384 8.270 0.003 0.000 0.456 50 S N 5.070 120.763 115.700 -0.011 0.000 2.659 50 S HA -0.236 4.226 4.470 -0.013 0.000 0.243 50 S C 0.330 174.916 174.600 -0.022 0.000 1.375 50 S CA 0.479 58.667 58.200 -0.020 0.000 0.991 50 S CB 0.497 63.672 63.200 -0.042 0.000 0.898 50 S HN 0.123 8.427 8.310 -0.011 0.000 0.520 51 c N -0.453 118.130 118.600 -0.030 0.000 5.873 51 c HA -0.384 4.168 4.570 -0.031 0.000 0.327 51 c C 0.998 175.075 174.090 -0.022 0.000 2.428 51 c CA 1.748 58.060 56.329 -0.028 0.000 2.193 51 c CB -2.367 40.127 42.510 -0.027 0.000 3.236 51 c HN 0.140 8.348 8.230 -0.036 0.000 0.269 52 S N 3.063 118.753 115.700 -0.018 0.000 2.602 52 S HA -0.034 4.426 4.470 -0.017 0.000 0.257 52 S C -1.306 173.288 174.600 -0.010 0.000 1.250 52 S CA 1.044 59.236 58.200 -0.014 0.000 0.986 52 S CB 0.739 63.932 63.200 -0.011 0.000 1.040 52 S HN 0.031 8.330 8.310 -0.018 0.000 0.562 53 K N 2.442 122.838 120.400 -0.007 0.000 2.507 53 K HA 0.196 4.514 4.320 -0.004 0.000 0.253 53 K C -2.004 174.595 176.600 -0.002 0.000 0.969 53 K CA -1.015 55.269 56.287 -0.004 0.000 0.908 53 K CB 0.739 33.237 32.500 -0.003 0.000 1.127 53 K HN -0.341 7.905 8.250 -0.006 0.000 0.437 54 V N 6.874 126.788 119.914 -0.001 0.000 2.443 54 V HA 0.151 4.271 4.120 0.000 0.000 0.293 54 V C -2.268 173.827 176.094 0.002 0.000 1.021 54 V CA -0.521 61.779 62.300 0.000 0.000 0.848 54 V CB 2.127 33.950 31.823 -0.000 0.000 0.998 54 V HN 0.167 8.356 8.190 -0.001 0.000 0.424 55 I N 8.335 128.906 120.570 0.002 0.000 2.410 55 I HA 0.440 4.612 4.170 0.003 0.000 0.286 55 I C -2.327 173.791 176.117 0.002 0.000 1.009 55 I CA -1.745 59.557 61.300 0.003 0.000 1.111 55 I CB 2.809 40.811 38.000 0.003 0.000 1.262 55 I HN -0.109 8.102 8.210 0.002 0.000 0.443 56 T N 7.570 122.125 114.554 0.003 0.000 2.906 56 T HA 0.580 5.176 4.350 0.002 -0.245 0.302 56 T C -0.834 173.868 174.700 0.002 0.000 1.002 56 T CA -1.886 60.215 62.100 0.002 0.000 0.988 56 T CB 1.051 69.920 68.868 0.002 0.000 0.972 56 T HN -0.137 8.105 8.240 0.003 0.000 0.447 57 K N 7.263 127.664 120.400 0.002 0.000 2.483 57 K HA 0.367 4.688 4.320 0.002 0.000 0.256 57 K C -0.877 175.724 176.600 0.001 0.000 0.961 57 K CA -1.497 54.791 56.287 0.002 0.000 0.873 57 K CB 1.993 34.494 32.500 0.002 0.000 1.107 57 K HN 0.842 8.984 8.250 0.002 0.109 0.432 58 T N 2.115 116.670 114.554 0.001 0.000 2.792 58 T HA 0.661 5.202 4.350 0.001 -0.190 0.280 58 T C -0.276 174.425 174.700 0.001 0.000 0.990 58 T CA -1.750 60.350 62.100 0.001 0.000 0.960 58 T CB 1.756 70.624 68.868 0.001 0.000 0.939 58 T HN 0.330 8.571 8.240 0.002 0.000 0.439 59 V N 3.306 123.221 119.914 0.001 0.000 2.577 59 V HA 0.488 4.608 4.120 0.001 0.000 0.303 59 V C -1.698 174.396 176.094 0.000 0.000 1.042 59 V CA -1.604 60.696 62.300 0.001 0.000 0.872 59 V CB 2.448 34.271 31.823 0.001 0.000 0.998 59 V HN 0.041 8.231 8.190 0.001 0.000 0.423 60 T N 5.374 119.928 114.554 0.000 0.000 2.797 60 T HA 0.146 4.496 4.350 0.000 0.000 0.279 60 T C -1.032 173.668 174.700 0.000 0.000 0.991 60 T CA -1.188 60.912 62.100 0.000 0.000 0.979 60 T CB 1.257 70.126 68.868 0.000 0.000 0.943 60 T HN 0.065 8.306 8.240 0.000 0.000 0.444 61 N N 6.348 125.048 118.700 0.000 0.000 2.381 61 N HA 0.213 4.953 4.740 0.000 0.000 0.294 61 N C 0.693 176.203 175.510 0.000 0.000 1.216 61 N CA -1.308 51.742 53.050 0.000 0.000 0.803 61 N CB 2.193 40.680 38.487 0.000 0.000 1.372 61 N HN -0.214 8.166 8.380 0.000 0.000 0.500 62 A N 1.478 124.298 122.820 0.000 0.000 1.898 62 A HA -0.201 4.119 4.320 0.000 0.000 0.216 62 A C -0.312 177.272 177.584 -0.000 0.000 1.181 62 A CA 2.405 54.442 52.037 0.000 0.000 0.620 62 A CB -0.018 18.982 19.000 0.000 0.000 0.819 62 A HN 0.346 8.496 8.150 0.000 0.000 0.442 63 D N -4.725 115.675 120.400 -0.000 0.000 2.390 63 D HA -0.118 4.522 4.640 -0.000 0.000 0.235 63 D C 0.995 177.295 176.300 -0.000 0.000 1.040 63 D CA -0.551 53.449 54.000 -0.000 0.000 0.923 63 D CB -1.510 39.290 40.800 -0.000 0.000 0.886 63 D HN -0.300 8.070 8.370 0.000 0.000 0.532 64 G N -0.534 108.266 108.800 -0.000 0.000 2.157 64 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.248 64 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.248 64 G C -0.865 174.035 174.900 -0.000 0.000 0.979 64 G CA -0.101 44.999 45.100 -0.000 0.000 0.650 64 G HN -0.374 7.778 8.290 -0.000 0.138 0.529 65 R N 1.934 122.434 120.500 0.000 0.000 2.272 65 R HA 0.009 4.349 4.340 0.000 0.000 0.334 65 R C -1.634 174.667 176.300 0.000 0.000 1.117 65 R CA -0.145 55.955 56.100 0.000 0.000 0.966 65 R CB -0.042 30.258 30.300 0.000 0.000 1.049 65 R HN -0.677 7.754 8.270 0.000 -0.161 0.477 66 T N 3.934 118.488 114.554 0.000 0.000 2.906 66 T HA 0.574 5.127 4.350 0.000 -0.203 0.302 66 T C -0.442 174.258 174.700 0.000 0.000 1.002 66 T CA -1.355 60.745 62.100 0.000 0.000 0.988 66 T CB 2.341 71.209 68.868 0.000 0.000 0.972 66 T HN -0.255 7.985 8.240 0.000 0.000 0.447 67 E N 7.631 127.832 120.200 0.000 0.000 2.167 67 E HA 0.302 4.652 4.350 0.000 0.000 0.284 67 E C -0.528 176.072 176.600 0.000 0.000 1.016 67 E CA -1.182 55.218 56.400 0.000 0.000 0.817 67 E CB 1.361 31.061 29.700 0.000 0.000 1.080 67 E HN -0.014 8.347 8.360 0.000 0.000 0.397 68 T N 2.083 116.638 114.554 0.000 0.000 2.753 68 T HA 0.312 4.662 4.350 0.000 0.000 0.297 68 T C 0.372 175.072 174.700 0.000 0.000 0.981 68 T CA -0.955 61.145 62.100 0.000 0.000 0.956 68 T CB 0.235 69.103 68.868 0.000 0.000 0.936 68 T HN 0.452 8.692 8.240 0.000 0.000 0.463 69 T N 1.060 115.614 114.554 0.001 0.000 3.248 69 T HA 0.385 4.736 4.350 0.001 0.000 0.271 69 T C 0.185 174.886 174.700 0.001 0.000 1.005 69 T CA -1.664 60.437 62.100 0.001 0.000 0.902 69 T CB 0.461 69.329 68.868 0.001 0.000 1.102 69 T HN 0.426 8.666 8.240 0.001 0.000 0.548 70 K N 0.753 121.154 120.400 0.001 0.000 2.360 70 K HA -0.107 4.214 4.320 0.001 0.000 0.225 70 K C -0.698 175.902 176.600 0.000 0.000 1.246 70 K CA 0.071 56.358 56.287 0.001 0.000 1.198 70 K CB -1.691 30.809 32.500 0.000 0.000 1.348 70 K HN -0.091 8.072 8.250 0.001 0.088 0.232 71 E N 0.633 120.834 120.200 0.001 0.000 2.227 71 E HA 0.099 4.449 4.350 0.000 0.000 0.268 71 E C -1.637 174.963 176.600 0.001 0.000 0.990 71 E CA -1.496 54.904 56.400 0.001 0.000 0.856 71 E CB 2.407 32.107 29.700 0.001 0.000 1.159 71 E HN 0.436 8.744 8.360 0.001 0.052 0.401 72 V N 0.218 120.132 119.914 0.001 0.000 2.531 72 V HA 0.171 4.291 4.120 0.001 0.000 0.301 72 V C -1.808 174.287 176.094 0.001 0.000 1.034 72 V CA -1.730 60.570 62.300 0.000 0.000 0.865 72 V CB 1.500 33.323 31.823 -0.000 0.000 0.995 72 V HN 0.091 8.281 8.190 0.000 0.000 0.424 73 V N 9.183 129.098 119.914 0.001 0.000 2.459 73 V HA 0.233 4.355 4.120 0.004 0.000 0.295 73 V C -1.153 174.942 176.094 0.002 0.000 1.029 73 V CA -1.835 60.467 62.300 0.003 0.000 0.874 73 V CB 2.344 34.169 31.823 0.003 0.000 0.985 73 V HN 0.614 8.804 8.190 0.001 0.000 0.438 74 K N 5.492 125.895 120.400 0.005 0.000 2.170 74 K HA -0.096 4.225 4.320 0.002 0.000 0.241 74 K C -0.344 176.256 176.600 -0.000 0.000 1.071 74 K CA 0.537 56.827 56.287 0.005 0.000 0.822 74 K CB 0.184 32.692 32.500 0.013 0.000 1.097 74 K HN 0.260 8.514 8.250 0.008 0.000 0.522 75 S N -1.465 114.232 115.700 -0.005 0.000 2.563 75 S HA -0.162 4.300 4.470 -0.015 0.000 0.269 75 S C 0.286 174.879 174.600 -0.011 0.000 1.364 75 S CA 0.879 59.071 58.200 -0.014 0.000 1.010 75 S CB 0.270 63.454 63.200 -0.026 0.000 0.877 75 S HN -0.075 8.233 8.310 -0.003 0.000 0.549 76 E N 2.188 122.378 120.200 -0.016 0.000 2.075 76 E HA -0.114 4.232 4.350 -0.007 0.000 0.190 76 E C -0.182 176.406 176.600 -0.019 0.000 0.969 76 E CA 2.018 58.411 56.400 -0.013 0.000 0.815 76 E CB 0.643 30.335 29.700 -0.013 0.000 0.776 76 E HN 0.457 8.805 8.360 -0.020 0.000 0.457 77 D N -4.639 115.741 120.400 -0.032 0.000 2.755 77 D HA 0.037 4.651 4.640 -0.043 0.000 0.293 77 D C -0.991 175.262 176.300 -0.077 0.000 1.642 77 D CA 0.028 54.000 54.000 -0.046 0.000 0.825 77 D CB 1.608 42.386 40.800 -0.036 0.000 1.303 77 D HN -0.212 8.137 8.370 -0.035 0.000 0.434 78 G N 1.215 109.968 108.800 -0.079 0.000 2.314 78 G HA2 -0.291 3.614 3.960 -0.092 0.000 0.292 78 G HA3 -0.291 3.570 3.960 -0.165 0.000 0.292 78 G C 0.644 175.484 174.900 -0.100 0.000 1.059 78 G CA 0.347 45.380 45.100 -0.111 0.000 0.982 78 G HN -0.116 8.139 8.290 -0.058 0.000 0.505 79 S N -1.673 113.988 115.700 -0.065 0.000 2.355 79 S HA -0.153 4.286 4.470 -0.051 0.000 0.222 79 S C -0.127 174.445 174.600 -0.048 0.000 1.031 79 S CA 2.374 60.544 58.200 -0.050 0.000 0.993 79 S CB 0.311 63.490 63.200 -0.035 0.000 0.859 79 S HN 0.179 8.456 8.310 -0.055 0.000 0.453 80 D N -3.579 116.793 120.400 -0.046 0.000 3.120 80 D HA 0.183 4.879 4.640 -0.041 -0.080 0.331 80 D C -1.540 174.736 176.300 -0.039 0.000 1.595 80 D CA -0.034 53.942 54.000 -0.040 0.000 0.771 80 D CB 0.133 40.914 40.800 -0.032 0.000 1.274 80 D HN 0.230 8.573 8.370 -0.046 0.000 0.503 81 c N -2.819 115.753 118.600 -0.046 0.000 3.227 81 c HA 0.076 4.626 4.570 -0.032 0.000 0.291 81 c C 1.077 175.140 174.090 -0.045 0.000 2.322 81 c CA 0.415 56.721 56.329 -0.039 0.000 1.499 81 c CB 2.060 44.551 42.510 -0.032 0.000 1.621 81 c HN -0.368 7.806 8.230 -0.058 0.021 0.665 82 G N 1.658 110.426 108.800 -0.053 0.000 3.352 82 G HA2 -0.029 3.908 3.960 -0.039 0.000 0.236 82 G HA3 -0.029 3.899 3.960 -0.053 0.000 0.236 82 G C -0.654 174.183 174.900 -0.106 0.000 1.324 82 G CA -0.285 44.780 45.100 -0.059 0.000 1.404 82 G HN 0.231 8.490 8.290 -0.051 0.000 0.542 83 D N 1.747 122.084 120.400 -0.106 0.000 2.372 83 D HA -0.162 4.320 4.640 -0.263 0.000 0.243 83 D C 0.670 176.889 176.300 -0.135 0.000 1.297 83 D CA 1.146 55.050 54.000 -0.161 0.000 0.958 83 D CB 0.583 41.325 40.800 -0.096 0.000 1.114 83 D HN -0.243 7.941 8.370 -0.074 0.142 0.496 84 A N -1.133 121.606 122.820 -0.136 0.000 2.183 84 A HA -0.314 4.116 4.320 0.183 0.000 0.278 84 A C -1.405 176.197 177.584 0.030 0.000 1.404 84 A CA 0.691 52.748 52.037 0.032 0.000 0.737 84 A CB -0.210 18.822 19.000 0.054 0.000 1.172 84 A HN 0.358 8.394 8.150 -0.191 0.000 0.338 85 D N -1.433 118.960 120.400 -0.010 0.000 2.020 85 D HA -0.052 4.690 4.640 0.171 0.000 0.321 85 D C 0.018 176.432 176.300 0.189 0.000 1.334 85 D CA 0.564 54.614 54.000 0.082 0.000 1.243 85 D CB 0.669 41.465 40.800 -0.007 0.000 2.339 85 D HN -0.343 7.888 8.370 -0.232 0.000 0.357 86 F N -2.420 117.531 119.950 0.001 0.000 2.455 86 F HA -0.503 3.994 4.527 -0.049 0.000 0.665 86 F C -0.957 174.777 175.800 -0.109 0.000 0.636 86 F CA 2.504 60.476 58.000 -0.046 0.000 1.050 86 F CB -1.145 37.829 39.000 -0.044 0.000 1.479 86 F HN 0.063 8.001 8.300 -0.603 0.000 0.258 87 D N -1.825 118.634 120.400 0.099 0.000 2.736 87 D HA 0.168 4.590 4.640 -0.363 0.000 0.223 87 D C -1.251 174.959 176.300 -0.149 0.000 1.231 87 D CA -0.770 53.072 54.000 -0.264 0.000 0.818 87 D CB 1.246 41.771 40.800 -0.457 0.000 1.587 87 D HN -0.252 8.263 8.370 0.243 0.001 0.463 88 W N 0.454 121.794 121.300 0.067 0.000 2.181 88 W HA 0.022 4.744 4.660 0.103 0.000 0.335 88 W C -1.644 174.872 176.519 -0.004 0.000 1.310 88 W CA -0.176 57.180 57.345 0.018 0.000 1.226 88 W CB 0.364 29.786 29.460 -0.063 0.000 1.155 88 W HN -0.086 7.729 8.180 -0.607 0.000 0.565 89 H N 3.450 122.479 119.070 -0.069 0.000 2.322 89 H HA -0.063 4.441 4.556 -0.086 0.000 0.154 89 H C -0.798 174.490 175.328 -0.068 0.000 0.927 89 H CA 0.718 56.707 56.048 -0.098 0.000 0.678 89 H CB 0.475 30.205 29.762 -0.054 0.000 0.658 89 H HN -0.134 8.199 8.280 0.088 0.000 0.433 90 H N -0.865 118.175 119.070 -0.050 0.000 2.741 90 H HA -0.215 4.281 4.556 -0.099 0.000 0.323 90 H C -0.936 174.185 175.328 -0.344 0.000 1.163 90 H CA 0.685 56.625 56.048 -0.179 0.000 1.124 90 H CB -0.617 29.022 29.762 -0.205 0.000 1.035 90 H HN 0.164 8.716 8.280 0.454 0.000 0.790 91 T N 0.213 114.669 114.554 -0.163 0.000 3.159 91 T HA 0.062 4.284 4.350 -0.213 0.000 0.343 91 T C -1.047 173.545 174.700 -0.180 0.000 1.364 91 T CA -0.586 61.411 62.100 -0.172 0.000 1.102 91 T CB 1.536 70.375 68.868 -0.048 0.000 1.263 91 T HN -0.096 8.061 8.240 -0.139 0.000 0.477 92 F N 4.253 124.186 119.950 -0.030 0.000 2.506 92 F HA 0.113 4.637 4.527 -0.005 0.000 0.351 92 F C 0.121 175.919 175.800 -0.004 0.000 1.136 92 F CA -1.465 56.529 58.000 -0.010 0.000 1.298 92 F CB -0.093 38.903 39.000 -0.006 0.000 1.145 92 F HN 0.043 8.507 8.300 0.273 0.000 0.593 93 P HA -0.114 4.343 4.420 0.061 0.000 0.208 93 P C -0.555 176.808 177.300 0.105 0.000 1.195 93 P CA 0.911 64.070 63.100 0.097 0.000 0.927 93 P CB 0.410 32.157 31.700 0.077 0.000 0.778 94 S N -1.713 114.053 115.700 0.110 0.000 2.333 94 S HA 0.020 4.541 4.470 0.085 0.000 0.250 94 S C -0.773 173.867 174.600 0.066 0.000 0.959 94 S CA -0.229 58.019 58.200 0.080 0.000 1.037 94 S CB -0.129 63.105 63.200 0.056 0.000 1.215 94 S HN -0.385 8.000 8.310 0.124 0.000 0.410 95 R N 4.854 125.385 120.500 0.051 0.000 2.840 95 R HA 0.101 4.456 4.340 0.024 0.000 0.282 95 R C 0.382 176.707 176.300 0.042 0.000 1.133 95 R CA 0.048 56.164 56.100 0.027 0.000 1.208 95 R CB 0.509 30.802 30.300 -0.013 0.000 1.160 95 R HN 0.111 8.411 8.270 0.052 0.000 0.576 96 G N -0.089 108.736 108.800 0.041 0.000 2.792 96 G HA2 -0.179 3.796 3.960 0.025 0.000 0.147 96 G HA3 -0.179 3.795 3.960 0.024 0.000 0.147 96 G C -0.433 174.492 174.900 0.042 0.000 1.838 96 G CA 0.424 45.543 45.100 0.033 0.000 0.980 96 G HN 0.320 8.633 8.290 0.038 0.000 0.436 97 N N -1.220 117.490 118.700 0.017 0.000 2.532 97 N HA -0.098 4.675 4.740 0.055 0.000 0.324 97 N C -0.408 175.027 175.510 -0.126 0.000 0.609 97 N CA -0.103 52.942 53.050 -0.009 0.000 1.102 97 N CB 0.099 38.581 38.487 -0.010 0.000 2.059 97 N HN 0.016 8.395 8.380 -0.002 0.000 1.570 98 L N 0.874 122.031 121.223 -0.110 0.000 7.540 98 L HA -0.293 3.983 4.340 -0.107 0.000 0.063 98 L C -1.372 175.379 176.870 -0.198 0.000 1.331 98 L CA 1.448 56.197 54.840 -0.152 0.000 1.527 98 L CB -0.371 41.576 42.059 -0.188 0.000 2.835 98 L HN -0.280 7.909 8.230 -0.068 0.000 1.154 99 D N -1.126 119.134 120.400 -0.234 0.000 2.447 99 D HA 0.098 4.641 4.640 -0.163 0.000 0.265 99 D C -1.232 174.870 176.300 -0.329 0.000 1.250 99 D CA -0.527 53.344 54.000 -0.216 0.000 1.046 99 D CB 0.619 41.322 40.800 -0.161 0.000 1.095 99 D HN -0.120 8.112 8.370 -0.229 0.000 0.555 100 D N -1.494 118.777 120.400 -0.214 0.000 2.399 100 D HA -0.094 4.452 4.640 -0.156 0.000 0.241 100 D C 0.035 176.229 176.300 -0.177 0.000 1.133 100 D CA 0.392 54.300 54.000 -0.153 0.000 0.890 100 D CB 0.448 41.239 40.800 -0.015 0.000 1.201 100 D HN -0.055 8.225 8.370 -0.151 0.000 0.432 101 F N -0.143 119.861 119.950 0.090 0.000 2.259 101 F HA -0.177 4.402 4.527 0.087 0.000 0.298 101 F C 0.958 176.895 175.800 0.229 0.000 1.088 101 F CA 1.646 59.718 58.000 0.120 0.000 1.358 101 F CB 0.317 39.380 39.000 0.105 0.000 1.040 101 F HN 0.070 8.548 8.300 0.296 0.000 0.505 102 F N -4.946 115.133 119.950 0.216 0.000 2.958 102 F HA 0.034 4.615 4.527 0.090 0.000 0.418 102 F C 0.606 176.482 175.800 0.127 0.000 0.961 102 F CA 0.446 58.523 58.000 0.128 0.000 0.919 102 F CB -0.290 38.773 39.000 0.104 0.000 1.395 102 F HN -0.582 7.950 8.300 0.418 0.018 0.545 103 H N 1.644 120.776 119.070 0.103 0.000 2.422 103 H HA -0.149 4.430 4.556 0.037 0.000 0.298 103 H C 0.024 175.272 175.328 -0.133 0.000 1.098 103 H CA 2.287 58.339 56.048 0.007 0.000 1.315 103 H CB 0.104 29.908 29.762 0.070 0.000 1.382 103 H HN -0.493 8.029 8.280 0.404 0.000 0.523 104 R N -3.269 117.274 120.500 0.072 0.000 3.079 104 R HA -0.243 4.059 4.340 -0.063 0.000 0.254 104 R C -1.827 174.489 176.300 0.026 0.000 0.900 104 R CA 0.157 56.239 56.100 -0.030 0.000 0.641 104 R CB -1.339 28.870 30.300 -0.150 0.000 1.307 104 R HN -0.089 8.207 8.270 0.069 0.015 0.477 105 D N -0.885 119.479 120.400 -0.059 0.000 2.062 105 D HA -0.292 4.236 4.640 -0.186 0.000 0.249 105 D C 0.104 176.358 176.300 -0.076 0.000 1.114 105 D CA 2.302 56.219 54.000 -0.139 0.000 0.990 105 D CB 0.406 41.088 40.800 -0.197 0.000 1.442 105 D HN -0.175 8.482 8.370 -0.086 -0.339 0.533 106 K N 0.578 120.928 120.400 -0.083 0.000 2.378 106 K HA -0.144 4.131 4.320 -0.076 0.000 0.288 106 K C -0.274 176.271 176.600 -0.090 0.000 1.057 106 K CA 0.523 56.763 56.287 -0.077 0.000 0.971 106 K CB -0.125 32.336 32.500 -0.065 0.000 0.975 106 K HN 0.102 8.297 8.250 -0.091 0.000 0.475 107 D N 5.107 125.438 120.400 -0.116 0.000 2.356 107 D HA -0.057 4.513 4.640 -0.117 0.000 0.258 107 D C -0.972 175.214 176.300 -0.191 0.000 1.279 107 D CA 0.119 54.031 54.000 -0.147 0.000 1.016 107 D CB 1.129 41.826 40.800 -0.173 0.000 1.107 107 D HN -0.077 8.225 8.370 -0.114 0.000 0.544 108 D N -3.134 117.128 120.400 -0.231 0.000 2.623 108 D HA -0.034 4.354 4.640 -0.419 0.000 0.241 108 D C -0.774 175.319 176.300 -0.345 0.000 1.241 108 D CA -0.744 53.104 54.000 -0.253 0.000 0.788 108 D CB 1.066 41.902 40.800 0.061 0.000 1.413 108 D HN -0.152 8.095 8.370 -0.206 0.000 0.429 109 F N -2.617 117.251 119.950 -0.137 0.000 2.186 109 F HA -0.214 4.198 4.527 -0.192 0.000 0.299 109 F C 0.430 176.035 175.800 -0.325 0.000 1.090 109 F CA 1.103 58.922 58.000 -0.301 0.000 1.307 109 F CB 0.086 38.788 39.000 -0.498 0.000 1.019 109 F HN -0.151 7.960 8.300 -0.316 0.000 0.489 110 F N -0.322 119.718 119.950 0.150 0.000 2.531 110 F HA -0.126 4.439 4.527 0.064 0.000 0.340 110 F C -0.139 175.664 175.800 0.006 0.000 1.247 110 F CA -0.488 57.549 58.000 0.062 0.000 1.027 110 F CB -1.650 37.375 39.000 0.043 0.000 1.241 110 F HN -0.496 7.760 8.300 -0.074 0.000 0.622 111 T N 0.523 115.134 114.554 0.096 0.000 2.889 111 T HA -0.031 4.332 4.350 0.021 0.000 0.340 111 T C 0.477 175.197 174.700 0.033 0.000 1.145 111 T CA -0.876 61.246 62.100 0.036 0.000 0.986 111 T CB 0.943 69.811 68.868 0.000 0.000 1.461 111 T HN -0.395 7.881 8.240 0.061 0.000 0.541 112 R N 0.707 121.205 120.500 -0.004 0.000 2.442 112 R HA -0.034 4.295 4.340 -0.019 0.000 0.291 112 R C 0.826 177.087 176.300 -0.065 0.000 1.069 112 R CA -0.008 56.075 56.100 -0.027 0.000 1.022 112 R CB 0.216 30.497 30.300 -0.031 0.000 0.976 112 R HN 0.153 8.416 8.270 -0.011 0.000 0.443 113 S N 4.896 120.536 115.700 -0.101 0.000 4.175 113 S HA -0.001 4.382 4.470 -0.146 0.000 0.193 113 S C -0.754 173.620 174.600 -0.377 0.000 1.373 113 S CA 0.294 58.372 58.200 -0.202 0.000 0.908 113 S CB -1.168 61.910 63.200 -0.203 0.000 1.547 113 S HN 0.338 8.601 8.310 -0.078 0.000 0.440 114 S N 2.450 117.996 115.700 -0.257 0.000 2.465 114 S HA -0.036 4.286 4.470 -0.246 0.000 0.280 114 S C 0.521 174.923 174.600 -0.330 0.000 1.232 114 S CA 0.062 58.111 58.200 -0.252 0.000 1.066 114 S CB 0.412 63.538 63.200 -0.125 0.000 0.929 114 S HN -0.006 8.154 8.310 -0.166 0.050 0.494 115 H N 9.508 128.484 119.070 -0.157 0.000 3.663 115 H HA 0.054 4.451 4.556 -0.264 0.000 0.250 115 H C -0.176 174.789 175.328 -0.604 0.000 1.363 115 H CA -0.794 55.079 56.048 -0.292 0.000 1.259 115 H CB -2.471 27.164 29.762 -0.212 0.000 1.435 115 H HN 0.561 8.638 8.280 -0.338 0.000 0.692 116 E N 1.471 121.425 120.200 -0.411 0.000 4.556 116 E HA -0.187 3.935 4.350 -0.381 0.000 0.530 116 E C -0.629 175.345 176.600 -1.044 0.000 1.427 116 E CA 0.310 56.418 56.400 -0.486 0.000 3.438 116 E CB 0.577 30.202 29.700 -0.126 0.000 1.625 116 E HN 0.206 8.282 8.360 -0.270 0.122 0.559 117 F N -2.751 117.223 119.950 0.040 0.000 2.946 117 F HA 0.242 4.793 4.527 0.040 0.000 0.375 117 F C -0.816 174.999 175.800 0.026 0.000 1.320 117 F CA -0.123 57.898 58.000 0.035 0.000 1.181 117 F CB 0.732 39.750 39.000 0.030 0.000 2.051 117 F HN -0.111 8.246 8.300 0.094 0.000 0.622 118 D N 1.752 122.215 120.400 0.105 0.000 2.378 118 D HA -0.013 4.679 4.640 0.086 0.000 0.227 118 D C 0.175 176.525 176.300 0.083 0.000 1.012 118 D CA 0.684 54.732 54.000 0.079 0.000 0.905 118 D CB 0.021 40.843 40.800 0.036 0.000 0.895 118 D HN 0.246 8.636 8.370 0.033 0.000 0.532 119 G N -1.391 107.478 108.800 0.114 0.000 2.614 119 G HA2 -0.113 3.888 3.960 0.068 0.000 0.239 119 G HA3 -0.113 3.911 3.960 0.107 0.000 0.239 119 G C -0.890 174.053 174.900 0.073 0.000 1.240 119 G CA -0.318 44.837 45.100 0.090 0.000 0.842 119 G HN -0.368 7.905 8.290 0.162 0.114 0.584 120 R N -1.519 119.012 120.500 0.051 0.000 2.243 120 R HA 0.033 4.395 4.340 0.038 0.000 0.168 120 R C 0.057 176.375 176.300 0.030 0.000 0.848 120 R CA 0.047 56.170 56.100 0.039 0.000 1.662 120 R CB -0.016 30.306 30.300 0.037 0.000 1.566 120 R HN -0.012 8.286 8.270 0.047 0.000 0.460 121 T N 3.204 117.776 114.554 0.029 0.000 2.898 121 T HA 0.077 4.442 4.350 0.024 0.000 0.301 121 T C 0.206 174.915 174.700 0.015 0.000 1.049 121 T CA 0.398 62.512 62.100 0.023 0.000 1.095 121 T CB 0.519 69.402 68.868 0.024 0.000 0.976 121 T HN -0.279 7.981 8.240 0.034 0.000 0.539 122 G N 3.569 112.373 108.800 0.007 0.000 4.485 122 G HA2 0.108 4.063 3.960 -0.007 0.000 0.238 122 G HA3 0.108 4.062 3.960 -0.010 0.000 0.238 122 G C -0.873 174.010 174.900 -0.028 0.000 1.216 122 G CA -0.254 44.841 45.100 -0.009 0.000 0.611 122 G HN -0.033 8.263 8.290 0.011 0.000 0.422 123 L N 0.730 121.937 121.223 -0.026 0.000 2.559 123 L HA -0.166 4.141 4.340 -0.054 0.000 0.282 123 L C 0.538 177.342 176.870 -0.111 0.000 1.232 123 L CA 0.492 55.298 54.840 -0.056 0.000 0.885 123 L CB 0.597 42.639 42.059 -0.029 0.000 1.131 123 L HN -0.156 8.068 8.230 -0.011 0.000 0.498 124 A N 5.531 128.223 122.820 -0.215 0.000 2.271 124 A HA 0.419 4.643 4.320 -0.161 0.000 0.288 124 A C -0.811 176.632 177.584 -0.234 0.000 1.094 124 A CA -1.506 50.383 52.037 -0.246 0.000 0.828 124 A CB 0.367 19.144 19.000 -0.372 0.000 1.091 124 A HN 0.139 8.120 8.150 -0.282 0.000 0.493 125 P HA -0.112 4.256 4.420 -0.087 0.000 0.214 125 P C -0.530 176.688 177.300 -0.137 0.000 1.163 125 P CA 0.582 63.612 63.100 -0.117 0.000 0.883 125 P CB 0.547 32.199 31.700 -0.080 0.000 0.788 126 E N -2.790 117.297 120.200 -0.188 0.000 2.451 126 E HA 0.063 4.335 4.350 -0.131 0.000 0.295 126 E C -2.038 174.461 176.600 -0.169 0.000 0.966 126 E CA -0.291 56.027 56.400 -0.137 0.000 0.808 126 E CB 1.070 30.761 29.700 -0.015 0.000 1.242 126 E HN -0.560 7.677 8.360 -0.204 0.000 0.412 127 F N 2.938 122.890 119.950 0.003 0.000 2.484 127 F HA -0.112 4.416 4.527 0.002 0.000 0.355 127 F C 0.165 175.967 175.800 0.002 0.000 1.170 127 F CA 0.322 58.324 58.000 0.003 0.000 1.025 127 F CB -0.426 38.575 39.000 0.003 0.000 1.107 127 F HN 0.334 8.731 8.300 0.161 0.000 0.589 128 A N 5.345 128.223 122.820 0.098 0.000 2.906 128 A HA 0.055 4.416 4.320 0.068 0.000 0.289 128 A C -1.174 176.457 177.584 0.079 0.000 1.675 128 A CA 0.604 52.682 52.037 0.068 0.000 1.372 128 A CB -1.306 17.710 19.000 0.026 0.000 1.091 128 A HN 0.457 8.627 8.150 0.034 0.000 0.579 129 A N 3.676 126.550 122.820 0.090 0.000 2.064 129 A HA -0.025 4.324 4.320 0.049 0.000 0.124 129 A C 0.708 178.321 177.584 0.049 0.000 1.521 129 A CA 0.351 52.427 52.037 0.066 0.000 2.622 129 A CB 0.236 19.284 19.000 0.079 0.000 2.716 129 A HN 0.114 8.305 8.150 0.102 0.021 1.217 130 L N 0.667 121.917 121.223 0.045 0.000 1.937 130 L HA -0.195 4.153 4.340 0.014 0.000 0.213 130 L C 1.634 178.520 176.870 0.027 0.000 1.077 130 L CA 0.929 55.781 54.840 0.020 0.000 0.758 130 L CB -0.008 42.048 42.059 -0.006 0.000 0.888 130 L HN 0.032 8.295 8.230 0.055 0.000 0.433 131 G N -3.515 105.308 108.800 0.039 0.000 2.179 131 G HA2 -0.297 3.697 3.960 0.056 0.000 0.257 131 G HA3 -0.297 3.688 3.960 0.042 0.000 0.257 131 G C 0.496 175.411 174.900 0.024 0.000 1.010 131 G CA 0.336 45.461 45.100 0.042 0.000 0.736 131 G HN 0.058 8.374 8.290 0.044 0.000 0.513 132 E N -3.028 117.179 120.200 0.012 0.000 2.515 132 E HA -0.262 4.093 4.350 0.009 0.000 0.201 132 E C 0.347 176.952 176.600 0.009 0.000 1.071 132 E CA 0.339 56.742 56.400 0.006 0.000 0.880 132 E CB -0.234 29.463 29.700 -0.005 0.000 0.828 132 E HN -0.199 8.132 8.360 0.005 0.032 0.540 133 S N 0.060 115.768 115.700 0.015 0.000 2.459 133 S HA -0.236 4.241 4.470 0.011 0.000 0.231 133 S C 1.803 176.414 174.600 0.018 0.000 1.353 133 S CA 0.327 58.537 58.200 0.017 0.000 0.988 133 S CB 0.535 63.752 63.200 0.028 0.000 0.860 133 S HN -0.536 7.667 8.310 0.020 0.118 0.494 134 G N 1.038 109.850 108.800 0.021 0.000 2.889 134 G HA2 -0.225 3.747 3.960 0.020 0.000 0.308 134 G HA3 -0.225 3.747 3.960 0.021 0.000 0.308 134 G C -0.415 174.495 174.900 0.017 0.000 1.248 134 G CA 1.031 46.142 45.100 0.020 0.000 0.982 134 G HN 0.269 8.572 8.290 0.023 0.000 0.571 135 S N 3.298 119.008 115.700 0.017 0.000 2.530 135 S HA -0.011 4.466 4.470 0.012 0.000 0.203 135 S C -0.425 174.184 174.600 0.016 0.000 0.787 135 S CA -0.077 58.132 58.200 0.015 0.000 1.015 135 S CB -0.134 63.075 63.200 0.015 0.000 1.687 135 S HN -0.027 8.295 8.310 0.019 0.000 0.484 136 S N 1.360 117.070 115.700 0.015 0.000 3.572 136 S HA -0.352 4.128 4.470 0.015 0.000 0.394 136 S C -1.407 173.207 174.600 0.024 0.000 0.923 136 S CA 1.459 59.669 58.200 0.017 0.000 1.291 136 S CB -1.352 61.857 63.200 0.014 0.000 0.914 136 S HN 0.174 8.492 8.310 0.014 0.000 0.545 137 S N 1.361 117.077 115.700 0.027 0.000 2.560 137 S HA 0.051 4.546 4.470 0.042 0.000 0.283 137 S C -1.383 173.239 174.600 0.036 0.000 1.141 137 S CA 0.029 58.251 58.200 0.036 0.000 0.902 137 S CB 1.515 64.739 63.200 0.038 0.000 1.104 137 S HN -0.215 8.109 8.310 0.024 0.000 0.454 138 S N 1.276 117.000 115.700 0.041 0.000 2.099 138 S HA 0.093 4.580 4.470 0.029 0.000 0.253 138 S C 0.209 174.828 174.600 0.031 0.000 0.937 138 S CA 0.392 58.611 58.200 0.031 0.000 1.507 138 S CB 0.636 63.849 63.200 0.021 0.000 1.110 138 S HN 0.320 8.660 8.310 0.050 0.000 0.532 139 K N 0.639 121.068 120.400 0.048 0.000 2.211 139 K HA -0.129 4.204 4.320 0.022 0.000 0.203 139 K C 0.342 176.982 176.600 0.067 0.000 1.050 139 K CA 1.042 57.360 56.287 0.053 0.000 0.945 139 K CB -0.130 32.420 32.500 0.083 0.000 0.732 139 K HN -0.287 7.997 8.250 0.056 0.000 0.451 140 T N -0.579 114.032 114.554 0.096 0.000 2.867 140 T HA -0.203 4.269 4.350 0.203 0.000 0.297 140 T C -0.487 174.166 174.700 -0.078 0.000 0.989 140 T CA 1.738 63.906 62.100 0.113 0.000 1.159 140 T CB 0.019 69.002 68.868 0.192 0.000 0.928 140 T HN -0.290 7.976 8.240 0.095 0.031 0.538 141 S N 6.648 122.089 115.700 -0.432 0.000 6.848 141 S HA 0.063 4.361 4.470 -0.288 0.000 0.083 141 S C 0.404 174.582 174.600 -0.703 0.000 1.436 141 S CA 0.922 58.866 58.200 -0.426 0.000 1.070 141 S CB 0.143 63.234 63.200 -0.181 0.000 1.519 141 S HN -0.026 7.866 8.310 -0.698 0.000 0.563 142 T N 3.455 117.783 114.554 -0.377 0.000 3.035 142 T HA -0.035 4.225 4.350 -0.149 0.000 0.268 142 T C -0.832 173.791 174.700 -0.128 0.000 1.109 142 T CA 1.580 63.556 62.100 -0.206 0.000 1.119 142 T CB 0.316 69.136 68.868 -0.081 0.000 0.900 142 T HN 0.057 8.150 8.240 -0.246 0.000 0.503 143 H N -0.899 118.230 119.070 0.098 0.000 2.672 143 H HA -0.309 4.416 4.556 0.282 0.000 0.325 143 H C -0.940 174.475 175.328 0.145 0.000 1.158 143 H CA -0.120 56.030 56.048 0.170 0.000 1.134 143 H CB -1.527 28.308 29.762 0.122 0.000 1.553 143 H HN 0.102 8.079 8.280 -0.423 0.049 0.419 144 S N -0.741 115.049 115.700 0.149 0.000 2.596 144 S HA -0.069 4.449 4.470 0.081 0.000 0.260 144 S C 1.215 175.878 174.600 0.104 0.000 1.336 144 S CA -0.098 58.148 58.200 0.077 0.000 0.993 144 S CB 1.307 64.501 63.200 -0.010 0.000 0.923 144 S HN -0.174 8.188 8.310 0.087 0.000 0.567 145 K N -2.385 118.056 120.400 0.068 0.000 2.836 145 K HA -0.175 4.243 4.320 0.163 0.000 0.236 145 K C 0.109 176.714 176.600 0.008 0.000 1.015 145 K CA 0.581 56.919 56.287 0.084 0.000 1.194 145 K CB -1.568 30.966 32.500 0.057 0.000 1.002 145 K HN 0.301 8.578 8.250 0.044 0.000 0.479 146 Q N -0.161 119.562 119.800 -0.127 0.000 2.124 146 Q HA -0.238 4.000 4.340 -0.169 0.000 0.202 146 Q C 0.446 176.271 176.000 -0.292 0.000 0.977 146 Q CA 1.778 57.410 55.803 -0.285 0.000 0.850 146 Q CB 0.157 28.600 28.738 -0.492 0.000 0.901 146 Q HN -0.490 7.557 8.270 -0.121 0.150 0.429 147 F N -0.137 119.826 119.950 0.022 0.000 2.571 147 F HA -0.172 4.364 4.527 0.015 0.000 0.384 147 F C 0.145 175.953 175.800 0.013 0.000 1.058 147 F CA 0.407 58.417 58.000 0.017 0.000 1.200 147 F CB -0.233 38.779 39.000 0.020 0.000 1.077 147 F HN -0.616 7.441 8.300 -0.394 0.007 0.558 148 V N 4.037 124.041 119.914 0.150 0.000 2.715 148 V HA -0.090 4.072 4.120 0.070 0.000 0.299 148 V C 0.458 176.609 176.094 0.096 0.000 1.054 148 V CA 1.187 63.541 62.300 0.090 0.000 1.077 148 V CB 0.329 32.186 31.823 0.057 0.000 0.972 148 V HN 0.021 8.295 8.190 0.140 0.000 0.484 149 S N 4.369 120.110 115.700 0.068 0.000 2.325 149 S HA 0.166 4.663 4.470 0.045 0.000 0.228 149 S C -1.019 173.602 174.600 0.035 0.000 0.942 149 S CA 0.782 59.013 58.200 0.052 0.000 1.070 149 S CB 0.207 63.441 63.200 0.057 0.000 1.232 149 S HN -0.218 8.126 8.310 0.058 0.000 0.405 150 S N 4.998 120.714 115.700 0.027 0.000 2.079 150 S HA 0.011 4.491 4.470 0.018 0.000 0.237 150 S C -0.633 173.977 174.600 0.016 0.000 0.900 150 S CA 0.191 58.403 58.200 0.020 0.000 1.599 150 S CB 0.442 63.654 63.200 0.020 0.000 1.167 150 S HN 0.082 8.408 8.310 0.027 0.000 0.551 151 S N 2.778 118.488 115.700 0.017 0.000 2.423 151 S HA -0.027 4.449 4.470 0.012 0.000 0.302 151 S C -0.047 174.559 174.600 0.011 0.000 1.143 151 S CA 1.123 59.331 58.200 0.013 0.000 1.080 151 S CB -0.205 63.003 63.200 0.014 0.000 1.081 151 S HN -0.139 8.183 8.310 0.020 0.000 0.522 152 T N 5.721 120.280 114.554 0.009 0.000 3.500 152 T HA 0.071 4.425 4.350 0.006 0.000 0.285 152 T C 1.149 175.852 174.700 0.006 0.000 0.851 152 T CA 1.475 63.579 62.100 0.007 0.000 0.962 152 T CB 0.523 69.395 68.868 0.006 0.000 1.195 152 T HN -0.021 8.224 8.240 0.009 0.000 0.576 153 T N 3.626 118.184 114.554 0.006 0.000 2.737 153 T HA -0.340 4.012 4.350 0.004 0.000 0.269 153 T C 0.713 175.416 174.700 0.005 0.000 1.040 153 T CA 3.446 65.550 62.100 0.005 0.000 1.142 153 T CB -0.029 68.843 68.868 0.005 0.000 0.861 153 T HN -0.100 8.144 8.240 0.007 0.000 0.456 154 V N -5.346 114.571 119.914 0.006 0.000 3.383 154 V HA -0.118 4.006 4.120 0.006 0.000 0.272 154 V C 0.254 176.351 176.094 0.005 0.000 1.181 154 V CA -0.195 62.108 62.300 0.006 0.000 1.171 154 V CB -1.018 30.808 31.823 0.006 0.000 0.800 154 V HN -0.245 7.931 8.190 0.006 0.017 0.515 155 N N 2.643 121.346 118.700 0.005 0.000 2.255 155 N HA -0.234 4.509 4.740 0.004 0.000 0.260 155 N C -0.274 175.238 175.510 0.004 0.000 1.288 155 N CA 0.129 53.182 53.050 0.004 0.000 0.894 155 N CB -0.192 38.297 38.487 0.003 0.000 1.033 155 N HN -0.051 8.089 8.380 0.005 0.243 0.477 156 R N -0.218 120.284 120.500 0.004 0.000 2.698 156 R HA -0.128 4.214 4.340 0.004 0.000 0.266 156 R C 0.730 177.032 176.300 0.004 0.000 1.026 156 R CA 0.681 56.783 56.100 0.004 0.000 1.102 156 R CB 0.349 30.650 30.300 0.003 0.000 0.978 156 R HN 0.044 8.315 8.270 0.003 0.000 0.436 157 G N 0.019 108.822 108.800 0.004 0.000 2.491 157 G HA2 -0.054 3.909 3.960 0.004 0.000 0.238 157 G HA3 -0.054 3.910 3.960 0.005 0.000 0.238 157 G C 0.107 175.009 174.900 0.003 0.000 1.277 157 G CA -0.522 44.580 45.100 0.004 0.000 0.851 157 G HN 0.059 8.352 8.290 0.005 0.000 0.573 158 G N -1.556 107.245 108.800 0.002 0.000 2.679 158 G HA2 -0.135 3.826 3.960 0.001 0.000 0.212 158 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 158 G C -0.568 174.332 174.900 0.001 0.000 1.137 158 G CA 0.676 45.777 45.100 0.001 0.000 0.787 158 G HN 0.289 8.581 8.290 0.002 0.000 0.534 159 S N -0.892 114.809 115.700 0.002 0.000 6.462 159 S HA -0.014 4.457 4.470 0.002 0.000 0.096 159 S C -0.919 173.683 174.600 0.004 0.000 1.299 159 S CA 0.191 58.392 58.200 0.002 0.000 1.233 159 S CB 0.775 63.976 63.200 0.001 0.000 1.853 159 S HN -0.535 7.695 8.310 0.003 0.081 0.591 160 A N 1.450 124.273 122.820 0.005 0.000 2.599 160 A HA 0.367 4.692 4.320 0.008 0.000 0.294 160 A C -2.089 175.502 177.584 0.011 0.000 1.055 160 A CA -0.374 51.667 52.037 0.008 0.000 0.683 160 A CB 0.838 19.843 19.000 0.008 0.000 1.278 160 A HN -0.277 7.875 8.150 0.004 0.000 0.412 161 I N 0.387 120.966 120.570 0.015 0.000 2.692 161 I HA 0.071 4.252 4.170 0.019 0.000 0.284 161 I C -0.908 175.224 176.117 0.025 0.000 1.159 161 I CA 0.469 61.782 61.300 0.021 0.000 1.423 161 I CB 0.571 38.586 38.000 0.025 0.000 1.380 161 I HN -0.094 8.124 8.210 0.014 0.000 0.580 162 E N 7.576 127.795 120.200 0.031 0.000 2.639 162 E HA 0.005 4.380 4.350 0.042 0.000 0.378 162 E C -1.857 174.774 176.600 0.053 0.000 1.002 162 E CA -0.539 55.883 56.400 0.037 0.000 0.747 162 E CB 0.938 30.651 29.700 0.021 0.000 1.571 162 E HN 0.159 8.538 8.360 0.031 0.000 0.382 163 S N 4.286 120.040 115.700 0.091 0.000 2.465 163 S HA -0.081 4.476 4.470 0.144 0.000 0.307 163 S C 0.256 174.957 174.600 0.169 0.000 1.187 163 S CA 0.574 58.868 58.200 0.156 0.000 1.141 163 S CB 0.016 63.342 63.200 0.210 0.000 1.108 163 S HN 0.052 8.416 8.310 0.090 0.000 0.525 164 K N 8.646 129.103 120.400 0.095 0.000 1.968 164 K HA -0.184 4.175 4.320 0.064 0.000 0.215 164 K C 0.499 177.227 176.600 0.213 0.000 1.040 164 K CA 1.326 57.651 56.287 0.064 0.000 0.959 164 K CB -0.831 31.624 32.500 -0.075 0.000 0.740 164 K HN 0.611 8.867 8.250 0.011 0.000 0.443 165 H N -1.335 117.781 119.070 0.077 0.000 2.021 165 H HA 0.007 4.625 4.556 0.103 0.000 0.333 165 H C -0.534 174.915 175.328 0.203 0.000 1.934 165 H CA -1.096 55.015 56.048 0.105 0.000 1.383 165 H CB 0.178 29.977 29.762 0.061 0.000 1.670 165 H HN -0.297 7.862 8.280 -0.202 0.000 0.533 166 F N 0.000 119.918 119.950 -0.053 0.000 2.286 166 F HA 0.000 4.419 4.527 -0.180 0.000 0.279 166 F CA 0.000 57.919 58.000 -0.134 0.000 1.383 166 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 166 F HN 0.000 8.377 8.300 0.128 0.000 0.574