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 1t3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAMARSISYI TSTQLLPLHR RPNIAIIDVR DEERNYDGHI AGSLHYASGS DATA SEQUENCE FDDKISHLVQ NVKDKDTLVF HSALSQVRGP TCARRLVNYL DEKKEDTGIK DATA SEQUENCE NIMILERGFN GWEASGKPVC RCAEVPCKGD CA 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 4.609 127.439 122.820 0.018 0.000 2.026 2 A HA -0.044 4.288 4.320 0.020 0.000 0.259 2 A C -0.976 176.628 177.584 0.033 0.000 1.374 2 A CA 1.661 53.711 52.037 0.022 0.000 0.717 2 A CB -1.062 17.949 19.000 0.018 0.000 1.187 2 A HN 1.191 9.350 8.150 0.015 0.000 0.296 3 M N -1.512 118.113 119.600 0.041 0.000 5.138 3 M HA 0.074 4.594 4.480 0.067 0.000 0.619 3 M C -1.319 175.026 176.300 0.075 0.000 2.259 3 M CA -0.619 54.722 55.300 0.068 0.000 0.432 3 M CB 0.896 33.548 32.600 0.087 0.000 1.469 3 M HN -0.088 8.222 8.290 0.034 0.000 0.661 4 A N -0.081 122.766 122.820 0.046 0.000 3.005 4 A HA 0.307 4.656 4.320 0.049 0.000 0.308 4 A C -0.738 176.860 177.584 0.022 0.000 1.173 4 A CA 0.428 52.488 52.037 0.039 0.000 0.796 4 A CB 0.981 20.002 19.000 0.035 0.000 1.325 4 A HN -0.195 7.976 8.150 0.035 0.000 0.467 5 R N 0.654 121.162 120.500 0.015 0.000 2.638 5 R HA 0.239 4.584 4.340 0.009 0.000 0.261 5 R C -1.601 174.700 176.300 0.001 0.000 1.515 5 R CA -0.401 55.703 56.100 0.008 0.000 1.623 5 R CB 0.098 30.402 30.300 0.007 0.000 1.347 5 R HN 0.568 8.847 8.270 0.014 0.000 0.705 6 S N -1.426 114.275 115.700 0.001 0.000 3.465 6 S HA -0.359 4.110 4.470 -0.002 0.000 0.849 6 S C -0.362 174.233 174.600 -0.009 0.000 1.200 6 S CA 0.784 58.982 58.200 -0.003 0.000 0.947 6 S CB 0.095 63.295 63.200 -0.000 0.000 0.609 6 S HN -0.105 8.208 8.310 0.004 0.000 0.300 7 I N -2.135 118.433 120.570 -0.003 0.000 6.521 7 I HA -0.464 3.866 4.170 0.046 -0.132 0.126 7 I C -0.483 175.604 176.117 -0.051 0.000 1.822 7 I CA 1.105 62.409 61.300 0.007 0.000 2.063 7 I CB -1.780 36.227 38.000 0.012 0.000 3.493 7 I HN 0.048 8.259 8.210 0.002 0.000 0.177 8 S N -2.164 113.482 115.700 -0.089 0.000 2.607 8 S HA 0.284 4.528 4.470 -0.376 0.000 0.273 8 S C -1.424 173.093 174.600 -0.137 0.000 1.148 8 S CA -1.879 56.204 58.200 -0.195 0.000 0.833 8 S CB 2.882 66.035 63.200 -0.078 0.000 1.130 8 S HN -0.656 7.619 8.310 -0.058 0.000 0.470 9 Y N -1.580 118.678 120.300 -0.071 0.000 2.307 9 Y HA 0.681 5.339 4.550 -0.164 -0.206 0.324 9 Y C -0.299 175.559 175.900 -0.070 0.000 1.238 9 Y CA -3.145 54.891 58.100 -0.107 0.000 1.280 9 Y CB 1.056 39.457 38.460 -0.099 0.000 1.248 9 Y HN -0.111 7.778 8.280 -0.652 0.000 0.508 10 I N -3.389 117.254 120.570 0.122 0.000 2.498 10 I HA 0.421 4.761 4.170 0.054 -0.138 0.290 10 I C -0.867 175.243 176.117 -0.011 0.000 1.032 10 I CA -2.026 59.300 61.300 0.043 0.000 1.073 10 I CB 2.121 40.134 38.000 0.021 0.000 1.251 10 I HN 0.010 8.272 8.210 0.086 0.000 0.426 11 T N 5.049 119.579 114.554 -0.041 0.000 2.788 11 T HA 0.029 4.336 4.350 -0.072 0.000 0.287 11 T C 0.873 175.545 174.700 -0.047 0.000 1.007 11 T CA -1.022 61.042 62.100 -0.061 0.000 1.005 11 T CB 0.614 69.439 68.868 -0.073 0.000 1.012 11 T HN -0.014 8.420 8.240 -0.033 -0.214 0.530 12 S N 1.267 116.940 115.700 -0.046 0.000 2.372 12 S HA -0.347 4.113 4.470 -0.037 -0.013 0.227 12 S C 1.263 175.824 174.600 -0.064 0.000 1.044 12 S CA 3.131 61.304 58.200 -0.044 0.000 1.050 12 S CB -0.197 62.983 63.200 -0.034 0.000 0.901 12 S HN 0.289 8.597 8.310 -0.048 -0.027 0.447 13 T N -3.098 111.421 114.554 -0.058 0.000 2.896 13 T HA -0.091 4.213 4.350 -0.076 0.000 0.263 13 T C 1.967 176.628 174.700 -0.065 0.000 1.050 13 T CA 1.905 63.967 62.100 -0.063 0.000 1.140 13 T CB -0.033 68.807 68.868 -0.047 0.000 0.877 13 T HN -0.402 7.804 8.240 -0.051 0.004 0.457 14 Q N 0.779 120.549 119.800 -0.050 0.000 2.297 14 Q HA -0.269 4.054 4.340 -0.029 0.000 0.208 14 Q C 2.062 178.036 176.000 -0.043 0.000 0.981 14 Q CA 2.932 58.714 55.803 -0.035 0.000 0.876 14 Q CB -0.686 28.041 28.738 -0.018 0.000 0.921 14 Q HN 0.241 8.394 8.270 -0.048 0.088 0.446 15 L N -1.529 119.648 121.223 -0.077 0.000 2.217 15 L HA -0.214 4.103 4.340 -0.039 0.000 0.211 15 L C 1.050 177.782 176.870 -0.230 0.000 1.107 15 L CA 2.239 57.008 54.840 -0.118 0.000 0.783 15 L CB -0.059 41.910 42.059 -0.150 0.000 0.919 15 L HN -0.441 7.586 8.230 -0.080 0.155 0.442 16 L N -1.253 119.850 121.223 -0.200 0.000 2.005 16 L HA -0.141 4.017 4.340 -0.302 0.000 0.207 16 L C -0.413 176.415 176.870 -0.070 0.000 1.072 16 L CA 3.387 58.119 54.840 -0.180 0.000 0.744 16 L CB -2.314 39.675 42.059 -0.116 0.000 0.895 16 L HN 0.003 7.974 8.230 -0.148 0.171 0.433 17 P HA -0.131 4.287 4.420 -0.005 0.000 0.219 17 P C -0.043 177.266 177.300 0.015 0.000 1.146 17 P CA 1.581 64.676 63.100 -0.008 0.000 0.808 17 P CB 0.052 31.747 31.700 -0.009 0.000 0.779 18 L N -4.297 116.940 121.223 0.025 0.000 2.496 18 L HA 0.081 4.446 4.340 0.043 0.000 0.189 18 L C 0.499 177.445 176.870 0.127 0.000 1.308 18 L CA -0.261 54.613 54.840 0.057 0.000 0.912 18 L CB 0.699 42.788 42.059 0.049 0.000 1.148 18 L HN -0.794 7.404 8.230 0.002 0.033 0.537 19 H N -3.011 116.056 119.070 -0.005 0.000 2.506 19 H HA -0.316 4.236 4.556 -0.006 0.000 0.323 19 H C 0.295 175.619 175.328 -0.006 0.000 1.076 19 H CA -0.390 55.655 56.048 -0.005 0.000 1.108 19 H CB 0.143 29.902 29.762 -0.004 0.000 1.569 19 H HN -0.060 8.331 8.280 0.185 0.000 0.399 20 R N -0.542 119.989 120.500 0.052 0.000 2.136 20 R HA -0.334 4.018 4.340 0.018 0.000 0.242 20 R C -0.465 175.814 176.300 -0.034 0.000 1.131 20 R CA 2.264 58.368 56.100 0.007 0.000 0.937 20 R CB 0.293 30.592 30.300 -0.002 0.000 0.863 20 R HN 0.151 8.462 8.270 0.069 0.000 0.435 21 R N -9.356 111.095 120.500 -0.082 0.000 3.442 21 R HA -0.003 4.240 4.340 -0.162 0.000 0.264 21 R C -2.902 173.331 176.300 -0.112 0.000 0.875 21 R CA -1.276 54.758 56.100 -0.111 0.000 0.783 21 R CB -0.914 29.348 30.300 -0.064 0.000 1.501 21 R HN -0.667 7.544 8.270 -0.083 0.009 0.491 22 P HA -0.159 4.205 4.420 -0.093 0.000 0.223 22 P C -0.208 177.055 177.300 -0.062 0.000 1.140 22 P CA 1.725 64.777 63.100 -0.081 0.000 0.783 22 P CB -0.183 31.479 31.700 -0.063 0.000 0.759 23 N N -6.376 112.291 118.700 -0.055 0.000 2.588 23 N HA -0.295 4.421 4.740 -0.041 0.000 0.190 23 N C -0.600 174.886 175.510 -0.041 0.000 1.094 23 N CA 1.197 54.221 53.050 -0.043 0.000 0.921 23 N CB -0.567 37.899 38.487 -0.035 0.000 0.959 23 N HN -0.018 8.238 8.380 -0.057 0.090 0.448 24 I N -1.138 119.404 120.570 -0.046 0.000 2.437 24 I HA 0.757 5.057 4.170 -0.029 -0.147 0.298 24 I C -2.060 174.037 176.117 -0.034 0.000 0.984 24 I CA -1.732 59.548 61.300 -0.035 0.000 1.214 24 I CB 1.008 38.993 38.000 -0.025 0.000 1.365 24 I HN -0.636 7.450 8.210 -0.059 0.089 0.469 25 A N 7.025 129.830 122.820 -0.025 0.000 2.589 25 A HA 0.474 4.782 4.320 -0.021 0.000 0.296 25 A C -2.442 175.139 177.584 -0.005 0.000 1.062 25 A CA -0.499 51.525 52.037 -0.021 0.000 0.686 25 A CB 3.426 22.407 19.000 -0.032 0.000 1.282 25 A HN 0.491 8.628 8.150 -0.022 0.000 0.404 26 I N 1.942 122.517 120.570 0.009 0.000 2.336 26 I HA 0.729 5.121 4.170 0.030 -0.204 0.292 26 I C -1.020 175.130 176.117 0.054 0.000 0.991 26 I CA -0.863 60.456 61.300 0.032 0.000 1.227 26 I CB 1.869 39.894 38.000 0.040 0.000 1.366 26 I HN 0.057 8.270 8.210 0.004 0.000 0.466 27 I N 7.416 128.034 120.570 0.080 0.000 2.385 27 I HA 0.373 4.610 4.170 0.113 0.000 0.294 27 I C -2.537 173.635 176.117 0.092 0.000 0.988 27 I CA -1.099 60.269 61.300 0.113 0.000 1.265 27 I CB 3.048 41.123 38.000 0.125 0.000 1.388 27 I HN 0.591 8.855 8.210 0.091 0.000 0.480 28 D N 6.472 126.898 120.400 0.042 0.000 2.645 28 D HA 0.334 4.849 4.640 -0.208 0.000 0.228 28 D C -2.683 173.441 176.300 -0.293 0.000 1.148 28 D CA -1.716 52.127 54.000 -0.262 0.000 0.860 28 D CB 4.349 44.589 40.800 -0.934 0.000 1.548 28 D HN 0.138 8.610 8.370 0.170 0.000 0.460 29 V N 1.637 121.281 119.914 -0.449 0.000 2.777 29 V HA 0.632 4.603 4.120 -0.752 -0.303 0.306 29 V C -2.461 173.433 176.094 -0.332 0.000 1.112 29 V CA -2.010 59.913 62.300 -0.627 0.000 0.917 29 V CB 2.027 33.311 31.823 -0.900 0.000 1.018 29 V HN 0.226 8.177 8.190 -0.399 0.000 0.426 30 R N 6.228 126.579 120.500 -0.248 0.000 1.699 30 R HA 0.096 4.363 4.340 -0.122 0.000 0.038 30 R C -1.669 174.563 176.300 -0.112 0.000 0.814 30 R CA 0.831 56.847 56.100 -0.139 0.000 3.302 30 R CB 1.708 31.948 30.300 -0.100 0.000 0.898 30 R HN 0.897 8.999 8.270 -0.280 0.000 0.560 31 D N -3.817 116.514 120.400 -0.115 0.000 4.347 31 D HA -0.148 4.456 4.640 -0.061 0.000 0.201 31 D C -0.011 176.209 176.300 -0.134 0.000 0.399 31 D CA 1.164 55.106 54.000 -0.096 0.000 0.631 31 D CB 0.802 41.545 40.800 -0.095 0.000 1.620 31 D HN -0.355 7.944 8.370 -0.118 0.000 0.080 32 E N -1.088 118.970 120.200 -0.238 0.000 4.458 32 E HA -0.584 3.305 4.350 -0.768 0.000 0.172 32 E C -0.235 175.816 176.600 -0.915 0.000 1.192 32 E CA 3.142 59.221 56.400 -0.536 0.000 2.456 32 E CB -1.771 27.877 29.700 -0.086 0.000 1.755 32 E HN 0.315 8.564 8.360 -0.185 0.000 0.473 33 E N 0.940 120.921 120.200 -0.366 0.000 2.152 33 E HA -0.230 4.017 4.350 -0.173 0.000 0.192 33 E C 2.090 178.559 176.600 -0.218 0.000 0.983 33 E CA 2.030 58.297 56.400 -0.222 0.000 0.818 33 E CB 0.004 29.660 29.700 -0.073 0.000 0.758 33 E HN -0.059 8.140 8.360 -0.211 0.034 0.467 34 R N -3.228 117.142 120.500 -0.216 0.000 2.240 34 R HA -0.061 4.227 4.340 -0.087 0.000 0.203 34 R C 1.162 177.374 176.300 -0.146 0.000 1.011 34 R CA 2.190 58.210 56.100 -0.134 0.000 1.007 34 R CB -0.057 30.189 30.300 -0.090 0.000 0.911 34 R HN -0.017 8.310 8.270 -0.224 -0.192 0.468 35 N N -2.903 115.621 118.700 -0.294 0.000 2.197 35 N HA -0.154 4.558 4.740 -0.046 0.000 0.184 35 N C 1.318 176.767 175.510 -0.102 0.000 1.030 35 N CA 2.681 55.616 53.050 -0.191 0.000 0.851 35 N CB 0.142 38.535 38.487 -0.157 0.000 1.003 35 N HN -0.346 7.606 8.380 -0.474 0.144 0.430 36 Y N -3.610 116.614 120.300 -0.126 0.000 2.089 36 Y HA -0.226 4.228 4.550 -0.160 0.000 0.282 36 Y C 0.495 176.385 175.900 -0.017 0.000 1.139 36 Y CA 1.063 59.086 58.100 -0.127 0.000 1.123 36 Y CB -0.249 38.104 38.460 -0.179 0.000 0.980 36 Y HN -0.784 6.859 8.280 -1.063 0.000 0.493 37 D N -3.827 116.646 120.400 0.122 0.000 3.012 37 D HA -0.334 4.343 4.640 0.061 0.000 0.222 37 D C -0.352 176.017 176.300 0.116 0.000 1.167 37 D CA 1.474 55.529 54.000 0.092 0.000 0.854 37 D CB -0.547 40.301 40.800 0.080 0.000 1.107 37 D HN -0.423 7.986 8.370 0.065 0.000 0.421 38 G N -2.385 106.507 108.800 0.153 0.000 2.483 38 G HA2 0.004 4.021 3.960 0.096 0.000 0.090 38 G HA3 0.004 4.044 3.960 0.134 0.000 0.090 38 G C -1.997 173.015 174.900 0.188 0.000 0.984 38 G CA 0.255 45.436 45.100 0.135 0.000 1.325 38 G HN -0.119 8.249 8.290 0.206 0.046 0.561 39 H N -0.327 118.733 119.070 -0.015 0.000 2.949 39 H HA 0.474 5.085 4.556 -0.164 -0.153 0.310 39 H C -1.811 173.354 175.328 -0.272 0.000 1.405 39 H CA -1.936 54.033 56.048 -0.133 0.000 1.253 39 H CB 3.901 33.609 29.762 -0.089 0.000 1.932 39 H HN -0.163 8.228 8.280 0.184 0.000 0.602 40 I N -6.481 113.778 120.570 -0.519 0.000 3.193 40 I HA 0.165 3.975 4.170 -0.600 0.000 0.318 40 I C -2.771 172.948 176.117 -0.664 0.000 1.420 40 I CA -0.806 60.109 61.300 -0.643 0.000 0.910 40 I CB 1.778 39.294 38.000 -0.806 0.000 1.277 40 I HN 0.118 7.863 8.210 -0.775 0.000 0.516 41 A N 0.002 122.461 122.820 -0.601 0.000 2.515 41 A HA 0.255 4.323 4.320 -0.416 0.003 0.298 41 A C -0.464 176.933 177.584 -0.312 0.000 1.059 41 A CA -0.485 51.287 52.037 -0.441 0.000 0.698 41 A CB 2.026 20.766 19.000 -0.433 0.000 1.289 41 A HN -0.272 7.509 8.150 -0.616 0.000 0.404 42 G N 0.465 109.133 108.800 -0.220 0.000 3.070 42 G HA2 -0.312 3.580 3.960 -0.112 0.000 0.474 42 G HA3 -0.312 3.595 3.960 -0.087 0.000 0.474 42 G C -1.046 173.786 174.900 -0.114 0.000 1.537 42 G CA -0.137 44.885 45.100 -0.131 0.000 1.041 42 G HN 0.114 8.359 8.290 -0.218 -0.086 0.562 43 S N -3.454 112.224 115.700 -0.037 0.000 3.279 43 S HA -0.495 4.210 4.470 0.039 -0.212 0.857 43 S C -1.362 173.293 174.600 0.092 0.000 1.106 43 S CA 0.803 59.025 58.200 0.036 0.000 1.112 43 S CB 0.204 63.447 63.200 0.073 0.000 0.785 43 S HN -0.028 8.262 8.310 -0.033 0.000 0.263 44 L N 3.215 124.526 121.223 0.148 0.000 2.305 44 L HA 0.344 4.844 4.340 0.199 -0.041 0.284 44 L C -1.805 175.293 176.870 0.380 0.000 1.013 44 L CA -1.810 53.162 54.840 0.220 0.000 0.819 44 L CB 2.442 44.565 42.059 0.106 0.000 1.227 44 L HN 0.324 8.619 8.230 0.108 0.000 0.417 45 H N 7.426 126.618 119.070 0.203 0.000 2.511 45 H HA 0.395 5.103 4.556 0.105 -0.090 0.346 45 H C 0.089 175.523 175.328 0.176 0.000 1.128 45 H CA -1.404 54.728 56.048 0.141 0.000 1.342 45 H CB 1.191 30.973 29.762 0.034 0.000 1.470 45 H HN -0.036 8.630 8.280 0.643 0.000 0.546 46 Y N -0.534 119.837 120.300 0.117 0.000 2.644 46 Y HA 0.220 4.824 4.550 0.089 0.000 0.338 46 Y C -2.257 173.688 175.900 0.075 0.000 1.119 46 Y CA -1.831 56.321 58.100 0.086 0.000 1.060 46 Y CB 1.421 39.924 38.460 0.072 0.000 1.294 46 Y HN 0.391 8.505 8.280 -0.102 0.106 0.472 47 A N 0.346 123.282 122.820 0.193 0.000 2.262 47 A HA -0.036 4.277 4.320 -0.012 0.000 0.275 47 A C -0.591 177.038 177.584 0.075 0.000 1.402 47 A CA 1.135 53.226 52.037 0.089 0.000 0.817 47 A CB -0.018 19.072 19.000 0.150 0.000 1.271 47 A HN 0.124 8.487 8.150 0.354 0.000 0.520 48 S N -4.597 111.183 115.700 0.135 0.000 2.865 48 S HA 0.009 4.814 4.470 0.559 0.000 0.229 48 S C -0.237 174.375 174.600 0.020 0.000 0.759 48 S CA -0.218 58.114 58.200 0.221 0.000 1.142 48 S CB 0.817 64.083 63.200 0.109 0.000 1.380 48 S HN -0.266 8.095 8.310 0.086 0.000 0.525 49 G N 0.841 109.680 108.800 0.065 0.000 2.484 49 G HA2 -0.063 3.863 3.960 -0.056 0.000 0.218 49 G HA3 -0.063 3.913 3.960 0.026 0.000 0.218 49 G C 0.165 175.085 174.900 0.034 0.000 1.130 49 G CA 1.038 46.143 45.100 0.009 0.000 0.784 49 G HN 0.159 8.521 8.290 0.119 0.000 0.543 50 S N -1.368 114.412 115.700 0.133 0.000 2.691 50 S HA 0.177 4.702 4.470 0.091 0.000 0.241 50 S C -0.393 174.389 174.600 0.303 0.000 1.077 50 S CA -0.335 57.959 58.200 0.157 0.000 0.900 50 S CB 1.825 65.114 63.200 0.149 0.000 0.805 50 S HN -0.246 8.147 8.310 0.202 0.038 0.529 51 F N -2.837 117.198 119.950 0.142 0.000 2.590 51 F HA -0.349 4.319 4.527 0.235 0.000 0.471 51 F C -2.259 173.657 175.800 0.194 0.000 0.551 51 F CA 1.711 59.811 58.000 0.168 0.000 1.228 51 F CB -0.954 38.106 39.000 0.101 0.000 1.862 51 F HN -0.238 8.358 8.300 0.493 0.000 0.271 52 D N -4.295 116.289 120.400 0.306 0.000 2.473 52 D HA 0.014 4.914 4.640 0.433 0.000 0.242 52 D C 0.194 176.648 176.300 0.256 0.000 1.106 52 D CA 0.755 54.890 54.000 0.225 0.000 0.854 52 D CB 0.730 41.503 40.800 -0.046 0.000 1.192 52 D HN -0.393 8.003 8.370 0.282 0.143 0.503 53 D N -2.548 117.972 120.400 0.199 0.000 2.349 53 D HA -0.107 4.625 4.640 0.154 0.000 0.224 53 D C 0.538 176.955 176.300 0.194 0.000 1.029 53 D CA 0.813 54.913 54.000 0.166 0.000 0.879 53 D CB -0.160 40.702 40.800 0.103 0.000 0.906 53 D HN -0.087 8.403 8.370 0.200 0.000 0.528 54 K N -2.660 117.851 120.400 0.186 0.000 2.335 54 K HA 0.083 4.463 4.320 0.099 0.000 0.195 54 K C 1.190 177.738 176.600 -0.086 0.000 1.058 54 K CA 0.614 56.905 56.287 0.007 0.000 0.988 54 K CB -0.076 32.268 32.500 -0.260 0.000 0.880 54 K HN -0.026 8.287 8.250 0.241 0.082 0.513 55 I N -2.052 118.498 120.570 -0.033 0.000 3.603 55 I HA -0.170 3.780 4.170 -0.367 0.000 0.297 55 I C 0.779 176.597 176.117 -0.499 0.000 1.269 55 I CA 1.285 62.327 61.300 -0.431 0.000 1.361 55 I CB -0.127 37.377 38.000 -0.827 0.000 1.063 55 I HN -0.212 8.131 8.210 0.221 0.000 0.448 56 S N 1.003 116.828 115.700 0.207 0.000 2.446 56 S HA -0.192 4.428 4.470 0.250 0.000 0.225 56 S C 1.409 176.113 174.600 0.173 0.000 1.016 56 S CA 3.058 61.461 58.200 0.338 0.000 0.943 56 S CB -0.049 63.435 63.200 0.473 0.000 0.786 56 S HN -0.601 7.956 8.310 0.481 0.041 0.508 57 H N 3.934 123.013 119.070 0.015 0.000 2.363 57 H HA -0.117 4.435 4.556 -0.005 0.000 0.301 57 H C 1.337 176.622 175.328 -0.071 0.000 1.074 57 H CA 2.423 58.455 56.048 -0.027 0.000 1.354 57 H CB 0.321 30.056 29.762 -0.044 0.000 1.397 57 H HN -0.048 8.336 8.280 0.244 0.043 0.516 58 L N -2.431 118.730 121.223 -0.103 0.000 2.179 58 L HA -0.132 4.075 4.340 -0.221 0.000 0.208 58 L C 1.133 177.929 176.870 -0.123 0.000 1.096 58 L CA 2.027 56.752 54.840 -0.193 0.000 0.779 58 L CB -0.257 41.648 42.059 -0.257 0.000 0.922 58 L HN -0.578 7.492 8.230 -0.101 0.100 0.443 59 V N -1.892 117.949 119.914 -0.121 0.000 2.427 59 V HA -0.488 3.569 4.120 -0.105 0.000 0.248 59 V C 2.219 178.300 176.094 -0.021 0.000 1.051 59 V CA 3.854 66.101 62.300 -0.089 0.000 1.048 59 V CB -0.010 31.753 31.823 -0.100 0.000 0.666 59 V HN -0.172 7.738 8.190 -0.141 0.195 0.456 60 Q N -2.173 117.639 119.800 0.019 0.000 2.297 60 Q HA -0.178 4.179 4.340 0.028 0.000 0.204 60 Q C 0.799 176.813 176.000 0.025 0.000 0.962 60 Q CA 2.082 57.907 55.803 0.037 0.000 0.879 60 Q CB -0.075 28.702 28.738 0.066 0.000 0.947 60 Q HN -0.221 7.950 8.270 0.035 0.120 0.462 61 N N -0.481 118.225 118.700 0.011 0.000 2.535 61 N HA 0.199 4.941 4.740 0.003 0.000 0.294 61 N C -0.288 175.200 175.510 -0.036 0.000 1.408 61 N CA -0.513 52.534 53.050 -0.005 0.000 0.927 61 N CB 0.867 39.355 38.487 0.002 0.000 1.276 61 N HN -0.701 7.529 8.380 0.002 0.151 0.505 62 V N 0.297 120.190 119.914 -0.036 0.000 2.469 62 V HA -0.407 3.735 4.120 -0.060 -0.059 0.251 62 V C 0.629 176.701 176.094 -0.037 0.000 1.064 62 V CA 2.049 64.322 62.300 -0.044 0.000 1.066 62 V CB 0.185 31.986 31.823 -0.037 0.000 0.667 62 V HN -0.882 7.229 8.190 -0.025 0.063 0.461 63 K N -5.344 115.040 120.400 -0.027 0.000 3.274 63 K HA -0.425 3.885 4.320 -0.018 0.000 0.300 63 K C -0.428 176.159 176.600 -0.022 0.000 1.230 63 K CA 1.366 57.639 56.287 -0.023 0.000 0.884 63 K CB -1.092 31.391 32.500 -0.029 0.000 1.242 63 K HN 0.355 8.567 8.250 -0.022 0.025 0.467 64 D N -6.453 113.934 120.400 -0.021 0.000 4.271 64 D HA -0.436 4.194 4.640 -0.017 0.000 0.214 64 D C -0.115 176.172 176.300 -0.021 0.000 1.148 64 D CA 2.817 56.806 54.000 -0.019 0.000 2.322 64 D CB -1.146 39.645 40.800 -0.015 0.000 1.183 64 D HN 0.241 8.541 8.370 -0.022 0.057 0.405 65 K N 4.422 124.809 120.400 -0.022 0.000 2.292 65 K HA -0.109 4.198 4.320 -0.021 0.000 0.290 65 K C -1.518 175.064 176.600 -0.030 0.000 1.083 65 K CA -0.058 56.215 56.287 -0.024 0.000 0.918 65 K CB -0.543 31.942 32.500 -0.024 0.000 1.089 65 K HN 0.318 8.492 8.250 -0.022 0.063 0.473 66 D N 4.527 124.910 120.400 -0.029 0.000 2.738 66 D HA 0.464 5.294 4.640 -0.037 -0.212 0.218 66 D C -1.720 174.563 176.300 -0.029 0.000 1.345 66 D CA 0.102 54.081 54.000 -0.034 0.000 0.943 66 D CB 3.691 44.465 40.800 -0.042 0.000 1.514 66 D HN -0.187 8.168 8.370 -0.025 0.000 0.585 67 T N 6.993 121.531 114.554 -0.027 0.000 2.824 67 T HA 0.545 5.209 4.350 -0.017 -0.324 0.282 67 T C -2.019 172.669 174.700 -0.020 0.000 0.993 67 T CA -0.342 61.746 62.100 -0.020 0.000 0.967 67 T CB 2.380 71.239 68.868 -0.015 0.000 0.960 67 T HN 1.098 9.211 8.240 -0.031 0.109 0.441 68 L N 8.256 129.471 121.223 -0.013 0.000 2.356 68 L HA 1.082 5.670 4.340 -0.008 -0.253 0.277 68 L C -2.945 173.922 176.870 -0.005 0.000 0.996 68 L CA -2.227 52.612 54.840 -0.002 0.000 0.822 68 L CB 3.767 45.830 42.059 0.007 0.000 1.256 68 L HN 1.048 9.272 8.230 -0.010 0.000 0.413 69 V N 6.698 126.603 119.914 -0.014 0.000 2.417 69 V HA 1.024 5.305 4.120 -0.183 -0.271 0.291 69 V C -0.384 175.700 176.094 -0.016 0.000 1.024 69 V CA -1.994 60.254 62.300 -0.087 0.000 0.861 69 V CB 1.033 32.813 31.823 -0.072 0.000 0.985 69 V HN 0.530 8.616 8.190 0.001 0.105 0.436 70 F N 3.613 123.595 119.950 0.053 0.000 2.440 70 F HA 0.932 5.675 4.527 0.045 -0.190 0.328 70 F C 0.410 176.309 175.800 0.163 0.000 1.070 70 F CA -3.208 54.833 58.000 0.069 0.000 1.011 70 F CB 2.274 41.301 39.000 0.045 0.000 1.226 70 F HN -0.239 7.648 8.300 -0.688 0.000 0.491 71 H N 2.650 121.908 119.070 0.314 0.000 4.680 71 H HA -0.334 4.317 4.556 0.158 0.000 0.069 71 H C -0.623 174.769 175.328 0.107 0.000 0.623 71 H CA 2.393 58.567 56.048 0.211 0.000 0.911 71 H CB -0.270 29.663 29.762 0.286 0.000 0.410 71 H HN 0.317 8.787 8.280 0.318 0.000 0.812 72 S N -3.112 112.765 115.700 0.296 0.000 2.089 72 S HA -0.311 4.274 4.470 0.191 0.000 0.251 72 S C -1.060 173.836 174.600 0.492 0.000 1.211 72 S CA 1.075 59.430 58.200 0.258 0.000 1.307 72 S CB -0.365 62.913 63.200 0.130 0.000 1.617 72 S HN 0.051 8.503 8.310 0.313 0.045 0.596 73 A N -0.271 122.920 122.820 0.618 0.000 2.213 73 A HA 0.134 4.863 4.320 0.531 -0.090 0.220 73 A C -1.781 175.945 177.584 0.237 0.000 2.232 73 A CA 0.451 52.803 52.037 0.524 0.000 1.017 73 A CB 1.671 20.997 19.000 0.544 0.000 1.372 73 A HN -0.027 8.492 8.150 0.751 0.082 0.614 74 L N -2.982 118.301 121.223 0.099 0.000 3.188 74 L HA 0.336 4.889 4.340 -0.034 -0.233 0.353 74 L C -1.985 174.719 176.870 -0.278 0.000 1.308 74 L CA 0.279 55.075 54.840 -0.073 0.000 0.822 74 L CB 0.891 42.932 42.059 -0.030 0.000 1.228 74 L HN -0.485 7.841 8.230 0.159 0.000 0.583 75 S N -3.763 111.418 115.700 -0.865 0.000 3.491 75 S HA -0.423 3.117 4.470 -1.550 0.000 0.371 75 S C 0.999 175.409 174.600 -0.317 0.000 0.980 75 S CA 0.591 58.317 58.200 -0.789 0.000 1.204 75 S CB -1.853 61.297 63.200 -0.083 0.000 0.915 75 S HN 0.103 7.695 8.310 -1.195 0.000 0.482 76 Q N -2.459 117.198 119.800 -0.238 0.000 2.308 76 Q HA -0.285 4.049 4.340 -0.009 0.000 0.209 76 Q C -0.399 175.638 176.000 0.062 0.000 0.985 76 Q CA 2.441 58.248 55.803 0.008 0.000 0.881 76 Q CB 0.317 29.116 28.738 0.102 0.000 0.917 76 Q HN -0.426 7.609 8.270 -0.382 0.005 0.443 77 V N -10.708 109.275 119.914 0.115 0.000 3.558 77 V HA -0.008 4.161 4.120 0.082 0.000 0.269 77 V C -0.218 175.972 176.094 0.160 0.000 1.841 77 V CA 0.166 62.537 62.300 0.118 0.000 1.083 77 V CB -0.212 31.671 31.823 0.100 0.000 0.967 77 V HN -0.568 7.669 8.190 0.153 0.045 0.324 78 R N 0.792 121.479 120.500 0.312 0.000 2.153 78 R HA 0.063 4.484 4.340 0.135 0.000 0.218 78 R C 1.975 178.428 176.300 0.254 0.000 1.072 78 R CA 2.127 58.382 56.100 0.257 0.000 0.990 78 R CB -0.377 30.030 30.300 0.179 0.000 0.889 78 R HN 0.121 8.684 8.270 0.488 0.000 0.452 79 G N 0.469 109.502 108.800 0.388 0.000 2.649 79 G HA2 -0.233 4.047 3.960 0.533 0.000 0.220 79 G HA3 -0.233 3.979 3.960 0.420 0.000 0.220 79 G C -0.900 173.899 174.900 -0.170 0.000 1.189 79 G CA 2.562 47.849 45.100 0.312 0.000 0.777 79 G HN 0.424 8.892 8.290 0.340 0.026 0.602 80 P HA -0.202 4.124 4.420 -0.157 0.000 0.217 80 P C 1.577 178.789 177.300 -0.147 0.000 1.148 80 P CA 2.975 66.008 63.100 -0.113 0.000 0.828 80 P CB -0.356 31.331 31.700 -0.023 0.000 0.783 81 T N 1.585 116.089 114.554 -0.084 0.000 2.821 81 T HA -0.359 3.972 4.350 -0.032 0.000 0.267 81 T C 2.057 176.665 174.700 -0.153 0.000 1.046 81 T CA 4.418 66.483 62.100 -0.059 0.000 1.139 81 T CB -0.517 68.358 68.868 0.012 0.000 0.871 81 T HN 0.096 8.182 8.240 -0.026 0.139 0.454 82 C N 1.469 120.602 119.300 -0.278 0.000 2.413 82 C HA -0.469 3.835 4.460 -0.260 0.000 0.276 82 C C 2.010 176.724 174.990 -0.459 0.000 1.236 82 C CA 4.776 63.551 59.018 -0.406 0.000 1.735 82 C CB -1.573 25.774 27.740 -0.655 0.000 2.031 82 C HN 0.183 8.129 8.230 -0.255 0.131 0.474 83 A N -0.854 121.633 122.820 -0.556 0.000 2.014 83 A HA -0.255 3.870 4.320 -0.325 0.000 0.218 83 A C 1.684 179.145 177.584 -0.206 0.000 1.163 83 A CA 2.819 54.640 52.037 -0.359 0.000 0.652 83 A CB -0.772 18.038 19.000 -0.316 0.000 0.808 83 A HN -0.110 7.561 8.150 -0.666 0.079 0.449 84 R N -0.802 119.595 120.500 -0.172 0.000 2.083 84 R HA -0.322 3.983 4.340 -0.059 0.000 0.237 84 R C 2.699 178.944 176.300 -0.092 0.000 1.137 84 R CA 3.607 59.657 56.100 -0.082 0.000 0.951 84 R CB -0.302 29.985 30.300 -0.021 0.000 0.851 84 R HN 0.045 7.964 8.270 -0.202 0.230 0.434 85 R N -0.770 119.597 120.500 -0.221 0.000 2.115 85 R HA -0.195 4.043 4.340 -0.302 -0.078 0.226 85 R C 1.872 178.006 176.300 -0.277 0.000 1.100 85 R CA 2.609 58.428 56.100 -0.468 0.000 0.980 85 R CB -1.000 28.517 30.300 -1.305 0.000 0.875 85 R HN -0.199 7.929 8.270 -0.237 0.000 0.445 86 L N 0.704 121.801 121.223 -0.211 0.000 2.042 86 L HA -0.288 3.973 4.340 -0.132 0.000 0.210 86 L C 1.766 178.607 176.870 -0.048 0.000 1.076 86 L CA 3.707 58.469 54.840 -0.129 0.000 0.749 86 L CB 0.010 41.992 42.059 -0.128 0.000 0.893 86 L HN -0.473 7.499 8.230 -0.237 0.115 0.432 87 V N -1.651 118.234 119.914 -0.047 0.000 2.427 87 V HA -0.551 3.573 4.120 0.007 0.000 0.248 87 V C 1.802 177.917 176.094 0.035 0.000 1.051 87 V CA 3.402 65.701 62.300 -0.003 0.000 1.048 87 V CB -1.294 30.523 31.823 -0.011 0.000 0.666 87 V HN 0.222 8.269 8.190 -0.083 0.094 0.456 88 N N 1.216 119.937 118.700 0.036 0.000 2.043 88 N HA -0.426 4.360 4.740 0.076 0.000 0.193 88 N C 1.977 177.550 175.510 0.105 0.000 1.037 88 N CA 3.594 56.694 53.050 0.084 0.000 0.851 88 N CB -0.406 38.172 38.487 0.152 0.000 1.027 88 N HN -0.434 7.818 8.380 -0.008 0.124 0.422 89 Y N 2.736 123.023 120.300 -0.022 0.000 2.163 89 Y HA -0.145 4.649 4.550 0.015 -0.235 0.288 89 Y C 2.157 178.051 175.900 -0.010 0.000 1.136 89 Y CA 2.426 60.520 58.100 -0.010 0.000 1.147 89 Y CB 0.205 38.646 38.460 -0.032 0.000 0.987 89 Y HN -0.336 8.039 8.280 0.158 0.000 0.509 90 L N -1.325 120.089 121.223 0.318 0.000 2.129 90 L HA -0.452 4.062 4.340 0.290 0.000 0.212 90 L C 1.615 178.548 176.870 0.106 0.000 1.087 90 L CA 3.203 58.165 54.840 0.204 0.000 0.757 90 L CB -0.558 41.556 42.059 0.092 0.000 0.896 90 L HN -0.152 8.217 8.230 0.232 0.000 0.434 91 D N -1.752 118.690 120.400 0.070 0.000 2.144 91 D HA -0.260 4.396 4.640 0.027 0.000 0.200 91 D C 1.598 177.895 176.300 -0.005 0.000 0.978 91 D CA 3.156 57.173 54.000 0.029 0.000 0.833 91 D CB -0.088 40.729 40.800 0.027 0.000 0.961 91 D HN 0.007 8.200 8.370 0.086 0.229 0.470 92 E N -1.474 118.696 120.200 -0.049 0.000 2.106 92 E HA -0.195 4.104 4.350 -0.084 0.000 0.192 92 E C 0.690 177.219 176.600 -0.118 0.000 0.984 92 E CA 1.674 57.998 56.400 -0.127 0.000 0.806 92 E CB 0.445 29.980 29.700 -0.273 0.000 0.750 92 E HN -0.556 7.669 8.360 -0.034 0.115 0.458 93 K N -2.868 117.484 120.400 -0.079 0.000 2.290 93 K HA 0.062 4.362 4.320 -0.033 0.000 0.225 93 K C -1.528 175.095 176.600 0.039 0.000 1.060 93 K CA 0.309 56.593 56.287 -0.006 0.000 0.903 93 K CB 2.226 34.779 32.500 0.089 0.000 1.158 93 K HN -0.219 8.004 8.250 -0.045 0.000 0.460 94 K N -1.830 118.619 120.400 0.082 0.000 5.375 94 K HA -0.123 4.355 4.320 0.054 -0.126 0.773 94 K C -1.978 174.659 176.600 0.062 0.000 1.137 94 K CA 0.296 56.617 56.287 0.058 0.000 0.925 94 K CB -0.105 32.415 32.500 0.033 0.000 1.570 94 K HN -0.197 8.137 8.250 0.140 0.000 0.412 95 E N 1.258 121.485 120.200 0.045 0.000 2.403 95 E HA -0.397 3.966 4.350 0.021 0.000 0.241 95 E C -0.894 175.724 176.600 0.030 0.000 1.201 95 E CA 1.279 57.697 56.400 0.030 0.000 0.721 95 E CB -0.761 28.951 29.700 0.021 0.000 1.245 95 E HN 0.663 9.047 8.360 0.040 0.000 0.392 96 D N -1.679 118.751 120.400 0.050 0.000 2.143 96 D HA -0.244 4.425 4.640 0.048 0.000 0.230 96 D C 0.334 176.601 176.300 -0.055 0.000 1.058 96 D CA 2.192 56.202 54.000 0.016 0.000 0.947 96 D CB 0.625 41.434 40.800 0.015 0.000 1.269 96 D HN -0.296 8.099 8.370 0.076 0.021 0.498 97 T N -0.949 113.548 114.554 -0.095 0.000 3.044 97 T HA -0.333 3.952 4.350 -0.109 0.000 0.450 97 T C 0.664 175.309 174.700 -0.091 0.000 0.774 97 T CA 0.494 62.541 62.100 -0.089 0.000 2.290 97 T CB -0.457 68.385 68.868 -0.044 0.000 1.648 97 T HN 0.111 8.286 8.240 -0.108 0.000 0.569 98 G N 1.135 109.852 108.800 -0.139 0.000 2.535 98 G HA2 -0.218 3.690 3.960 -0.085 0.000 0.218 98 G HA3 -0.218 3.657 3.960 -0.141 0.000 0.218 98 G C -0.575 174.276 174.900 -0.081 0.000 1.122 98 G CA 0.436 45.469 45.100 -0.112 0.000 0.769 98 G HN -0.342 7.964 8.290 -0.203 -0.137 0.549 99 I N -4.753 115.772 120.570 -0.075 0.000 2.472 99 I HA -0.152 3.986 4.170 -0.053 0.000 0.290 99 I C -0.674 175.423 176.117 -0.034 0.000 1.016 99 I CA -1.481 59.789 61.300 -0.051 0.000 1.348 99 I CB 0.021 37.997 38.000 -0.040 0.000 1.417 99 I HN -0.862 7.216 8.210 -0.085 0.081 0.521 100 K N 3.962 124.345 120.400 -0.028 0.000 2.155 100 K HA -0.157 4.152 4.320 -0.019 0.000 0.203 100 K C -0.126 176.466 176.600 -0.013 0.000 1.052 100 K CA 1.236 57.511 56.287 -0.020 0.000 0.948 100 K CB 1.128 33.618 32.500 -0.018 0.000 0.728 100 K HN 0.694 8.821 8.250 -0.031 0.105 0.448 101 N N -3.001 115.691 118.700 -0.012 0.000 2.503 101 N HA 0.093 4.831 4.740 -0.004 0.000 0.287 101 N C -2.217 173.291 175.510 -0.003 0.000 1.096 101 N CA -1.353 51.694 53.050 -0.006 0.000 0.936 101 N CB 1.368 39.852 38.487 -0.005 0.000 1.570 101 N HN -0.531 7.823 8.380 -0.016 0.017 0.504 102 I N -0.536 120.039 120.570 0.008 0.000 2.354 102 I HA 0.943 5.341 4.170 0.022 -0.215 0.292 102 I C -1.761 174.357 176.117 0.002 0.000 0.989 102 I CA -1.171 60.146 61.300 0.030 0.000 1.188 102 I CB 1.825 39.874 38.000 0.082 0.000 1.342 102 I HN 0.252 8.467 8.210 0.008 0.000 0.457 103 M N 4.842 124.402 119.600 -0.067 0.000 2.716 103 M HA 0.523 5.098 4.480 -0.140 -0.179 0.278 103 M C -2.252 173.782 176.300 -0.442 0.000 1.281 103 M CA -1.238 53.963 55.300 -0.164 0.000 0.814 103 M CB 5.872 38.420 32.600 -0.086 0.000 1.719 103 M HN 0.811 9.063 8.290 -0.064 0.000 0.457 104 I N 0.322 120.602 120.570 -0.484 0.000 2.569 104 I HA 0.421 4.049 4.170 -0.902 0.000 0.296 104 I C -2.426 173.563 176.117 -0.213 0.000 1.028 104 I CA -3.113 57.780 61.300 -0.678 0.000 1.082 104 I CB 3.761 41.204 38.000 -0.928 0.000 1.264 104 I HN 0.206 8.207 8.210 -0.274 0.045 0.429 105 L N 3.132 124.262 121.223 -0.155 0.000 2.416 105 L HA 0.272 4.599 4.340 -0.022 0.000 0.272 105 L C 0.614 177.483 176.870 -0.002 0.000 1.161 105 L CA -0.176 54.646 54.840 -0.030 0.000 0.845 105 L CB -0.697 41.377 42.059 0.025 0.000 1.119 105 L HN 0.052 8.155 8.230 -0.210 0.000 0.464 106 E N 3.505 123.703 120.200 -0.003 0.000 2.170 106 E HA -0.150 4.172 4.350 -0.047 0.000 0.191 106 E C 1.120 177.713 176.600 -0.012 0.000 0.981 106 E CA 2.088 58.469 56.400 -0.031 0.000 0.830 106 E CB 0.149 29.812 29.700 -0.061 0.000 0.775 106 E HN 0.162 8.521 8.360 -0.001 0.000 0.470 107 R N -1.097 119.415 120.500 0.020 0.000 2.167 107 R HA -0.006 4.346 4.340 0.020 0.000 0.195 107 R C 0.699 177.058 176.300 0.098 0.000 1.027 107 R CA 0.351 56.477 56.100 0.042 0.000 1.114 107 R CB 0.568 30.896 30.300 0.047 0.000 1.075 107 R HN -0.221 8.064 8.270 0.025 0.000 0.538 108 G N -0.644 108.234 108.800 0.130 0.000 3.434 108 G HA2 -0.457 3.612 3.960 0.181 0.000 0.343 108 G HA3 -0.457 3.904 3.960 0.282 -0.233 0.343 108 G C -0.164 174.930 174.900 0.324 0.000 1.240 108 G CA 1.930 47.164 45.100 0.224 0.000 0.996 108 G HN 0.358 8.704 8.290 0.094 0.000 0.650 109 F N -1.786 118.234 119.950 0.116 0.000 2.916 109 F HA 0.322 4.939 4.527 0.151 0.000 0.331 109 F C -1.345 174.565 175.800 0.183 0.000 1.268 109 F CA -1.890 56.192 58.000 0.137 0.000 1.016 109 F CB 0.429 39.474 39.000 0.074 0.000 1.386 109 F HN -0.506 7.995 8.300 0.336 0.000 0.503 110 N N 4.051 122.600 118.700 -0.252 0.000 2.188 110 N HA -0.337 4.053 4.740 -0.582 0.000 0.184 110 N C 1.371 176.799 175.510 -0.137 0.000 1.018 110 N CA 4.667 57.532 53.050 -0.308 0.000 0.858 110 N CB 0.540 38.946 38.487 -0.134 0.000 0.989 110 N HN 0.201 8.556 8.380 -0.042 0.000 0.426 111 G N -1.477 107.315 108.800 -0.013 0.000 2.408 111 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.217 111 G HA3 -0.275 3.714 3.960 0.047 0.000 0.217 111 G C 1.306 176.248 174.900 0.071 0.000 1.150 111 G CA 1.646 46.761 45.100 0.025 0.000 0.776 111 G HN 0.263 8.563 8.290 0.018 0.000 0.542 112 W N 1.798 123.088 121.300 -0.018 0.000 2.378 112 W HA -0.248 4.436 4.660 0.040 0.000 0.313 112 W C 1.309 177.843 176.519 0.025 0.000 1.197 112 W CA 2.414 59.785 57.345 0.043 0.000 1.304 112 W CB 0.043 29.590 29.460 0.146 0.000 1.148 112 W HN -0.781 7.582 8.180 0.305 0.000 0.494 113 E N -0.343 120.051 120.200 0.323 0.000 2.028 113 E HA -0.276 4.628 4.350 0.399 -0.315 0.191 113 E C 2.358 178.987 176.600 0.049 0.000 0.988 113 E CA 2.700 59.219 56.400 0.200 0.000 0.799 113 E CB 0.079 29.752 29.700 -0.044 0.000 0.755 113 E HN -0.404 8.054 8.360 0.164 0.000 0.447 114 A N -2.149 120.649 122.820 -0.037 0.000 1.855 114 A HA -0.057 4.250 4.320 -0.023 0.000 0.215 114 A C 1.349 178.914 177.584 -0.033 0.000 1.191 114 A CA 2.402 54.417 52.037 -0.037 0.000 0.613 114 A CB 0.081 19.047 19.000 -0.057 0.000 0.829 114 A HN -0.050 7.938 8.150 -0.095 0.104 0.442 115 S N -2.037 113.636 115.700 -0.046 0.000 2.902 115 S HA 0.043 4.477 4.470 -0.061 0.000 0.250 115 S C -0.811 173.715 174.600 -0.123 0.000 1.046 115 S CA 0.049 58.209 58.200 -0.067 0.000 1.069 115 S CB 0.260 63.429 63.200 -0.052 0.000 0.967 115 S HN -0.093 8.066 8.310 -0.038 0.129 0.530 116 G N 1.330 110.018 108.800 -0.186 0.000 4.729 116 G HA2 0.200 3.939 3.960 -0.368 0.000 0.258 116 G HA3 0.200 3.821 3.960 -0.531 0.021 0.258 116 G C -2.580 171.961 174.900 -0.599 0.000 1.188 116 G CA -0.475 44.367 45.100 -0.431 0.000 0.866 116 G HN -0.642 7.523 8.290 -0.124 0.051 0.562 117 K N -2.007 118.216 120.400 -0.295 0.000 2.672 117 K HA -0.229 4.032 4.320 -0.098 0.000 0.595 117 K C -2.421 174.167 176.600 -0.020 0.000 2.575 117 K CA 0.224 56.408 56.287 -0.172 0.000 1.990 117 K CB -1.608 30.759 32.500 -0.221 0.000 2.751 117 K HN -0.623 7.502 8.250 -0.209 0.000 0.150 118 P HA -0.240 4.266 4.420 0.143 0.000 0.207 118 P C -0.635 176.878 177.300 0.355 0.000 0.926 118 P CA 2.337 65.541 63.100 0.174 0.000 0.982 118 P CB 0.117 31.904 31.700 0.144 0.000 0.686 119 V N -10.368 109.793 119.914 0.411 0.000 3.007 119 V HA 0.197 4.760 4.120 0.738 0.000 0.311 119 V C -1.053 175.350 176.094 0.516 0.000 1.120 119 V CA -2.208 60.398 62.300 0.510 0.000 0.980 119 V CB 2.724 34.727 31.823 0.301 0.000 1.033 119 V HN -0.504 7.872 8.190 0.309 0.000 0.429 120 C N 5.208 124.699 119.300 0.318 0.000 2.354 120 C HA -0.183 4.681 4.460 0.672 0.000 0.388 120 C C 0.142 175.313 174.990 0.301 0.000 1.441 120 C CA 1.892 61.052 59.018 0.236 0.000 1.562 120 C CB 0.516 28.094 27.740 -0.271 0.000 2.552 120 C HN 0.413 8.565 8.230 -0.131 0.000 0.583 121 R N 5.576 126.254 120.500 0.298 0.000 1.933 121 R HA -0.038 4.354 4.340 0.086 0.000 0.167 121 R C -0.641 175.658 176.300 -0.002 0.000 1.823 121 R CA 1.225 57.404 56.100 0.132 0.000 1.418 121 R CB 1.215 31.588 30.300 0.121 0.000 1.174 121 R HN 0.162 8.654 8.270 0.371 0.000 0.476 122 C N -3.255 116.085 119.300 0.068 0.000 0.168 122 C HA -0.245 4.243 4.460 0.048 0.000 0.017 122 C C -0.274 174.635 174.990 -0.134 0.000 0.171 122 C CA 0.692 59.727 59.018 0.028 0.000 0.499 122 C CB -0.600 27.240 27.740 0.167 0.000 3.212 122 C HN -0.066 8.236 8.230 0.119 0.000 1.118 123 A N 1.241 124.003 122.820 -0.096 0.000 2.639 123 A HA 0.113 4.288 4.320 -0.242 0.000 0.221 123 A C -1.488 176.073 177.584 -0.038 0.000 0.879 123 A CA 0.206 52.168 52.037 -0.124 0.000 1.189 123 A CB 0.592 19.552 19.000 -0.066 0.000 1.231 123 A HN 0.229 8.379 8.150 0.001 0.000 0.457 124 E N -0.934 119.296 120.200 0.051 0.000 2.303 124 E HA 0.323 4.700 4.350 0.045 0.000 0.254 124 E C -0.616 176.072 176.600 0.147 0.000 0.979 124 E CA -1.732 54.722 56.400 0.089 0.000 0.843 124 E CB 2.204 31.955 29.700 0.084 0.000 1.245 124 E HN -0.443 7.985 8.360 0.114 0.000 0.413 125 V N -1.078 118.884 119.914 0.080 0.000 2.521 125 V HA 0.216 4.398 4.120 0.103 0.000 0.239 125 V C -1.016 175.078 176.094 -0.001 0.000 1.053 125 V CA 2.786 65.121 62.300 0.059 0.000 1.073 125 V CB -1.647 30.193 31.823 0.028 0.000 0.746 125 V HN 0.305 8.525 8.190 0.050 0.000 0.476 126 P HA -0.011 4.365 4.420 -0.074 0.000 0.256 126 P C -1.013 176.239 177.300 -0.080 0.000 1.384 126 P CA -0.952 62.116 63.100 -0.054 0.000 0.879 126 P CB -1.213 30.468 31.700 -0.033 0.000 1.403 127 C N 1.410 120.663 119.300 -0.078 0.000 2.517 127 C HA -0.226 4.207 4.460 -0.044 0.000 0.403 127 C C -0.715 174.156 174.990 -0.198 0.000 1.467 127 C CA 0.902 59.864 59.018 -0.094 0.000 1.542 127 C CB -1.283 26.454 27.740 -0.006 0.000 2.482 127 C HN 0.003 8.108 8.230 -0.036 0.104 0.610 128 K N 5.504 125.819 120.400 -0.141 0.000 0.841 128 K HA -0.261 3.991 4.320 -0.113 0.000 0.809 128 K C 0.643 177.139 176.600 -0.173 0.000 2.059 128 K CA 1.029 57.217 56.287 -0.164 0.000 1.442 128 K CB 0.235 32.586 32.500 -0.247 0.000 2.678 128 K HN 0.275 8.472 8.250 -0.087 0.000 0.259 129 G N -0.598 108.106 108.800 -0.160 0.000 2.586 129 G HA2 -0.275 3.620 3.960 -0.108 0.000 0.218 129 G HA3 -0.275 3.651 3.960 -0.126 -0.041 0.218 129 G C -1.013 173.777 174.900 -0.184 0.000 1.216 129 G CA 1.375 46.390 45.100 -0.141 0.000 0.786 129 G HN 0.211 8.411 8.290 -0.150 0.000 0.583 130 D N -2.235 118.005 120.400 -0.265 0.000 2.736 130 D HA 0.085 4.547 4.640 -0.297 0.000 0.243 130 D C -1.484 174.481 176.300 -0.559 0.000 1.304 130 D CA -0.546 53.245 54.000 -0.348 0.000 0.934 130 D CB 1.528 42.158 40.800 -0.284 0.000 1.382 130 D HN -0.579 7.662 8.370 -0.284 -0.041 0.571 131 C N 1.422 120.350 119.300 -0.620 0.000 2.741 131 C HA 0.275 4.278 4.460 -0.869 -0.064 0.267 131 C C -0.968 173.586 174.990 -0.728 0.000 1.549 131 C CA -3.347 55.148 59.018 -0.871 0.000 1.772 131 C CB 0.028 26.999 27.740 -1.282 0.000 2.962 131 C HN 0.352 8.292 8.230 -0.484 0.000 0.514 132 A N 0.000 122.385 122.820 -0.725 0.000 2.254 132 A HA 0.000 4.177 4.320 -0.238 0.000 0.244 132 A CA 0.000 51.844 52.037 -0.322 0.000 0.836 132 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 132 A HN 0.000 7.577 8.150 -0.844 0.066 0.486