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 1sku_1_B DATA FIRST_RESID 6 DATA SEQUENCE KLQVEAIKRG TVIDHIPAQI GFKLLSLFKL TETDQRITIG LNLPSGEMGR DATA SEQUENCE KDLIKIENTF LSEDQVDQLA LYAPQATVNR IDNYEVVGKS RPSLPERIDN DATA SEQUENCE VLVCPNSNCI SHAEPVSSSF AVRKRANDIA LKCKYCEKEF SHNVVLAN 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 6 K HA 0.000 4.320 4.320 0.000 0.000 0.191 6 K C 0.000 176.598 176.600 -0.003 0.000 0.988 6 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 6 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 7 L N 1.039 122.260 121.223 -0.003 0.000 1.589 7 L HA 0.412 4.753 4.340 0.002 0.000 0.161 7 L C -0.159 176.708 176.870 -0.004 0.000 1.300 7 L CA -0.121 54.717 54.840 -0.004 0.000 1.196 7 L CB -0.508 41.550 42.059 -0.002 0.000 2.497 7 L HN 0.463 8.693 8.230 0.000 0.000 0.492 8 Q N 1.747 121.546 119.800 -0.002 0.000 2.401 8 Q HA -0.072 4.270 4.340 0.002 0.000 0.344 8 Q C -0.333 175.667 176.000 -0.001 0.000 1.395 8 Q CA 0.790 56.593 55.803 -0.000 0.000 0.889 8 Q CB -0.725 28.011 28.738 -0.002 0.000 1.081 8 Q HN 0.988 9.258 8.270 0.000 0.000 0.325 9 V N 0.965 120.882 119.914 0.005 0.000 2.908 9 V HA 0.320 4.442 4.120 0.002 0.000 0.369 9 V C 0.562 176.668 176.094 0.020 0.000 1.259 9 V CA 0.033 62.339 62.300 0.009 0.000 1.406 9 V CB -0.195 31.635 31.823 0.013 0.000 1.475 9 V HN 0.575 8.765 8.190 0.000 0.000 0.587 10 E N 1.261 121.471 120.200 0.017 0.000 2.708 10 E HA 0.251 4.602 4.350 0.002 0.000 0.260 10 E C 0.436 177.057 176.600 0.034 0.000 0.937 10 E CA 0.385 56.799 56.400 0.023 0.000 0.953 10 E CB 0.604 30.316 29.700 0.019 0.000 0.915 10 E HN 0.745 9.105 8.360 0.000 0.000 0.487 11 A N 4.575 127.415 122.820 0.034 0.000 2.451 11 A HA 0.387 4.708 4.320 0.002 0.000 0.266 11 A C 0.289 177.899 177.584 0.044 0.000 1.119 11 A CA -0.584 51.477 52.037 0.040 0.000 0.786 11 A CB -0.443 18.575 19.000 0.031 0.000 1.061 11 A HN 0.678 8.828 8.150 0.000 0.000 0.503 12 I N 0.676 121.281 120.570 0.058 0.000 2.583 12 I HA 0.443 4.615 4.170 0.002 0.000 0.276 12 I C -0.204 175.942 176.117 0.050 0.000 1.089 12 I CA -0.814 60.520 61.300 0.057 0.000 1.103 12 I CB 0.919 38.962 38.000 0.072 0.000 1.209 12 I HN 0.256 8.466 8.210 0.000 0.000 0.484 13 K N 2.928 123.346 120.400 0.030 0.000 2.646 13 K HA 0.518 4.839 4.320 0.002 0.000 0.270 13 K C 0.199 176.805 176.600 0.009 0.000 1.026 13 K CA -1.074 55.221 56.287 0.014 0.000 1.043 13 K CB 0.868 33.374 32.500 0.011 0.000 1.383 13 K HN 0.481 8.731 8.250 0.000 0.000 0.513 14 R N -0.909 119.592 120.500 0.001 0.000 2.861 14 R HA 0.153 4.495 4.340 0.002 0.000 0.268 14 R C 0.834 177.145 176.300 0.018 0.000 1.027 14 R CA 2.001 58.105 56.100 0.007 0.000 1.163 14 R CB -0.236 30.069 30.300 0.008 0.000 1.060 14 R HN 0.843 9.113 8.270 0.000 0.000 0.483 15 G N -0.150 108.668 108.800 0.030 0.000 2.731 15 G HA2 -0.153 3.808 3.960 0.002 0.000 0.218 15 G HA3 -0.153 3.808 3.960 0.002 0.000 0.218 15 G C -0.846 174.077 174.900 0.038 0.000 1.349 15 G CA -0.197 44.926 45.100 0.038 0.000 1.225 15 G HN 0.973 9.263 8.290 0.000 0.000 0.526 16 T N -2.693 111.875 114.554 0.023 0.000 2.812 16 T HA 0.912 5.264 4.350 0.002 0.000 0.294 16 T C -0.328 174.384 174.700 0.020 0.000 1.159 16 T CA 0.206 62.319 62.100 0.022 0.000 1.008 16 T CB 1.817 70.692 68.868 0.012 0.000 1.289 16 T HN 2.458 10.698 8.240 0.000 0.000 0.514 17 V N 0.352 120.280 119.914 0.023 0.000 2.791 17 V HA 0.155 4.276 4.120 0.002 0.000 0.411 17 V C -1.564 174.552 176.094 0.037 0.000 0.947 17 V CA -0.952 61.365 62.300 0.028 0.000 1.798 17 V CB -0.039 31.801 31.823 0.028 0.000 2.273 17 V HN 1.149 9.339 8.190 0.000 0.000 0.463 18 I N 3.961 124.557 120.570 0.043 0.000 2.982 18 I HA 0.662 4.833 4.170 0.002 0.000 0.312 18 I C 0.034 176.192 176.117 0.069 0.000 1.041 18 I CA 0.045 61.377 61.300 0.054 0.000 1.053 18 I CB 2.146 40.176 38.000 0.050 0.000 1.248 18 I HN 1.080 9.290 8.210 0.000 0.000 0.471 19 D N 1.899 122.351 120.400 0.086 0.000 2.567 19 D HA 0.239 4.880 4.640 0.002 0.000 0.275 19 D C 0.413 176.822 176.300 0.181 0.000 1.195 19 D CA 0.124 54.183 54.000 0.099 0.000 1.087 19 D CB 0.291 41.134 40.800 0.071 0.000 1.165 19 D HN 0.675 9.045 8.370 0.000 0.000 0.609 20 H N -1.853 117.235 119.070 0.029 0.000 3.257 20 H HA -0.135 4.422 4.556 0.002 0.000 0.222 20 H C -0.635 174.714 175.328 0.035 0.000 1.143 20 H CA 0.429 56.495 56.048 0.029 0.000 1.152 20 H CB -1.552 28.227 29.762 0.027 0.000 1.188 20 H HN 0.473 8.753 8.280 0.000 0.000 0.315 21 I N 1.232 121.912 120.570 0.183 0.000 2.519 21 I HA 0.218 4.389 4.170 0.002 0.000 0.287 21 I C -1.632 174.560 176.117 0.125 0.000 1.047 21 I CA -1.733 59.654 61.300 0.145 0.000 1.381 21 I CB 0.500 38.564 38.000 0.107 0.000 1.417 21 I HN -0.083 8.127 8.210 0.000 0.000 0.540 22 P HA -0.001 4.419 4.420 0.000 0.000 0.278 22 P C -0.579 176.764 177.300 0.071 0.000 1.270 22 P CA -0.274 62.885 63.100 0.098 0.000 0.800 22 P CB 0.362 32.119 31.700 0.095 0.000 1.142 23 A N 0.169 123.023 122.820 0.057 0.000 2.388 23 A HA 0.234 4.555 4.320 0.002 0.000 0.257 23 A C 0.218 177.830 177.584 0.047 0.000 1.095 23 A CA 0.065 52.127 52.037 0.042 0.000 0.791 23 A CB -0.760 18.258 19.000 0.030 0.000 1.029 23 A HN 0.514 8.664 8.150 0.000 0.000 0.489 24 Q N -0.009 119.817 119.800 0.044 0.000 2.439 24 Q HA -0.164 4.177 4.340 0.002 0.000 0.325 24 Q C 0.178 176.222 176.000 0.073 0.000 1.372 24 Q CA 0.920 56.755 55.803 0.053 0.000 0.909 24 Q CB -1.056 27.704 28.738 0.037 0.000 1.167 24 Q HN 0.673 8.943 8.270 0.000 0.000 0.418 25 I N -3.185 117.430 120.570 0.076 0.000 4.624 25 I HA 0.147 4.318 4.170 0.002 0.000 0.327 25 I C 1.830 177.982 176.117 0.057 0.000 1.295 25 I CA 1.208 62.549 61.300 0.068 0.000 1.267 25 I CB -0.373 37.675 38.000 0.081 0.000 1.249 25 I HN 0.360 8.570 8.210 0.000 0.000 0.440 26 G N 0.602 109.451 108.800 0.081 0.000 2.402 26 G HA2 -0.294 3.667 3.960 0.002 0.000 0.216 26 G HA3 -0.294 3.667 3.960 0.002 0.000 0.216 26 G C 1.559 176.509 174.900 0.084 0.000 1.162 26 G CA 0.409 45.555 45.100 0.077 0.000 0.777 26 G HN 0.290 8.580 8.290 0.000 0.000 0.539 27 F N 1.098 121.034 119.950 -0.024 0.000 2.325 27 F HA 0.200 4.728 4.527 0.002 0.000 0.299 27 F C 2.406 178.164 175.800 -0.070 0.000 1.090 27 F CA 1.284 59.262 58.000 -0.038 0.000 1.392 27 F CB 0.128 39.109 39.000 -0.031 0.000 1.053 27 F HN 0.094 8.394 8.300 0.000 0.000 0.521 28 K N 0.205 120.583 120.400 -0.037 0.000 2.288 28 K HA 0.013 4.334 4.320 0.002 0.000 0.201 28 K C 1.220 177.613 176.600 -0.345 0.000 1.048 28 K CA 0.787 56.961 56.287 -0.189 0.000 0.956 28 K CB -0.098 32.343 32.500 -0.098 0.000 0.746 28 K HN 0.342 8.592 8.250 0.000 0.000 0.461 29 L N 1.103 122.188 121.223 -0.229 0.000 2.728 29 L HA 0.142 4.483 4.340 0.002 0.000 0.235 29 L C 1.054 177.849 176.870 -0.125 0.000 1.197 29 L CA -0.124 54.611 54.840 -0.176 0.000 0.992 29 L CB 0.287 42.348 42.059 0.002 0.000 1.263 29 L HN 0.156 8.386 8.230 0.000 0.000 0.484 30 L N -2.513 118.550 121.223 -0.266 0.000 2.638 30 L HA 0.123 4.464 4.340 0.002 0.000 0.195 30 L C 2.227 178.914 176.870 -0.306 0.000 1.065 30 L CA 0.457 55.141 54.840 -0.260 0.000 0.859 30 L CB 0.362 42.217 42.059 -0.340 0.000 1.269 30 L HN 0.051 8.281 8.230 0.000 0.000 0.484 31 S N 0.120 115.535 115.700 -0.475 0.000 2.371 31 S HA -0.049 4.423 4.470 0.002 0.000 0.224 31 S C 1.779 176.222 174.600 -0.262 0.000 1.029 31 S CA 1.069 59.049 58.200 -0.366 0.000 0.978 31 S CB -0.105 62.836 63.200 -0.431 0.000 0.833 31 S HN 0.160 8.470 8.310 0.000 0.000 0.466 32 L N 0.072 121.091 121.223 -0.341 0.000 1.993 32 L HA 0.047 4.388 4.340 0.002 0.000 0.206 32 L C 1.963 178.688 176.870 -0.242 0.000 1.074 32 L CA 1.479 56.101 54.840 -0.363 0.000 0.746 32 L CB -0.431 41.249 42.059 -0.631 0.000 0.896 32 L HN 0.280 8.510 8.230 0.000 0.000 0.435 33 F N -0.497 119.350 119.950 -0.172 0.000 2.604 33 F HA -0.087 4.442 4.527 0.002 0.000 0.298 33 F C 0.865 176.604 175.800 -0.102 0.000 1.131 33 F CA 0.121 58.049 58.000 -0.120 0.000 1.457 33 F CB -0.010 38.920 39.000 -0.117 0.000 1.095 33 F HN 0.006 8.306 8.300 0.000 0.000 0.574 34 K N 0.802 121.222 120.400 0.033 0.000 3.393 34 K HA -0.204 4.117 4.320 0.002 0.000 0.272 34 K C 0.544 177.142 176.600 -0.004 0.000 1.004 34 K CA -0.270 56.010 56.287 -0.012 0.000 0.764 34 K CB -1.465 31.029 32.500 -0.009 0.000 1.373 34 K HN 0.366 8.616 8.250 0.000 0.000 0.458 35 L N -0.498 120.722 121.223 -0.005 0.000 2.313 35 L HA -0.098 4.243 4.340 0.002 0.000 0.214 35 L C 2.387 179.238 176.870 -0.031 0.000 1.119 35 L CA 1.568 56.398 54.840 -0.016 0.000 0.809 35 L CB -0.519 41.538 42.059 -0.004 0.000 0.933 35 L HN 0.509 8.739 8.230 0.000 0.000 0.449 36 T N -3.392 111.140 114.554 -0.036 0.000 2.962 36 T HA -0.105 4.247 4.350 0.002 0.000 0.270 36 T C 1.429 176.112 174.700 -0.028 0.000 1.088 36 T CA 0.622 62.704 62.100 -0.030 0.000 1.127 36 T CB -0.180 68.669 68.868 -0.032 0.000 0.883 36 T HN 0.257 8.497 8.240 0.000 0.000 0.493 37 E N 1.361 121.543 120.200 -0.030 0.000 2.512 37 E HA 0.014 4.365 4.350 0.002 0.000 0.195 37 E C 1.711 178.291 176.600 -0.033 0.000 1.083 37 E CA 0.377 56.760 56.400 -0.027 0.000 0.873 37 E CB -0.458 29.228 29.700 -0.025 0.000 0.897 37 E HN 0.635 8.995 8.360 0.000 0.000 0.514 38 T N 0.750 115.280 114.554 -0.040 0.000 2.788 38 T HA -0.145 4.206 4.350 0.002 0.000 0.268 38 T C 0.387 175.065 174.700 -0.036 0.000 1.044 38 T CA 0.759 62.829 62.100 -0.050 0.000 1.139 38 T CB -0.094 68.738 68.868 -0.060 0.000 0.867 38 T HN 0.159 8.399 8.240 0.000 0.000 0.454 39 D N 1.843 122.227 120.400 -0.026 0.000 2.828 39 D HA -0.146 4.495 4.640 0.002 0.000 0.241 39 D C 0.742 177.033 176.300 -0.016 0.000 1.142 39 D CA 1.000 54.989 54.000 -0.018 0.000 0.755 39 D CB -0.961 39.829 40.800 -0.015 0.000 1.014 39 D HN 0.793 9.163 8.370 0.000 0.000 0.420 40 Q N -0.898 118.893 119.800 -0.016 0.000 1.781 40 Q HA 0.231 4.572 4.340 0.002 0.000 0.148 40 Q C -0.151 175.844 176.000 -0.008 0.000 0.510 40 Q CA -0.630 55.165 55.803 -0.013 0.000 0.807 40 Q CB 1.105 29.833 28.738 -0.016 0.000 0.939 40 Q HN 0.158 8.428 8.270 0.000 0.000 0.252 41 R N 0.452 120.946 120.500 -0.010 0.000 2.522 41 R HA 0.756 5.097 4.340 0.002 0.000 0.273 41 R C -1.667 174.630 176.300 -0.005 0.000 1.133 41 R CA -0.299 55.798 56.100 -0.004 0.000 0.969 41 R CB 1.883 32.183 30.300 -0.001 0.000 1.235 41 R HN 0.402 8.672 8.270 0.000 0.000 0.433 42 I N 0.061 120.631 120.570 -0.001 0.000 3.149 42 I HA 0.521 4.692 4.170 0.002 0.000 0.310 42 I C -1.122 175.000 176.117 0.008 0.000 1.343 42 I CA -0.443 60.858 61.300 0.001 0.000 0.955 42 I CB 2.902 40.900 38.000 -0.005 0.000 1.309 42 I HN 0.781 8.991 8.210 0.000 0.000 0.478 43 T N 3.620 118.181 114.554 0.012 0.000 2.802 43 T HA 0.615 4.966 4.350 0.002 0.000 0.311 43 T C -1.819 172.895 174.700 0.022 0.000 1.405 43 T CA -0.326 61.785 62.100 0.018 0.000 1.016 43 T CB 1.409 70.288 68.868 0.019 0.000 1.352 43 T HN 0.365 8.605 8.240 0.000 0.000 0.498 44 I N 0.591 121.177 120.570 0.027 0.000 3.206 44 I HA 0.777 4.948 4.170 0.002 0.000 0.313 44 I C -0.127 176.008 176.117 0.031 0.000 1.103 44 I CA -0.800 60.520 61.300 0.033 0.000 0.985 44 I CB 2.379 40.405 38.000 0.043 0.000 1.240 44 I HN 0.874 9.084 8.210 0.000 0.000 0.464 45 G N 4.685 113.505 108.800 0.033 0.000 3.298 45 G HA2 0.352 4.314 3.960 0.002 0.000 0.303 45 G HA3 0.352 4.314 3.960 0.002 0.000 0.303 45 G C -1.154 173.763 174.900 0.028 0.000 1.668 45 G CA -0.313 44.804 45.100 0.027 0.000 0.733 45 G HN 0.290 8.580 8.290 0.000 0.000 0.453 46 L N 0.745 121.984 121.223 0.028 0.000 2.375 46 L HA 0.349 4.690 4.340 0.002 0.000 0.271 46 L C 0.597 177.474 176.870 0.012 0.000 1.107 46 L CA -0.620 54.236 54.840 0.027 0.000 0.806 46 L CB 0.970 43.049 42.059 0.033 0.000 1.146 46 L HN 0.677 8.907 8.230 0.000 0.000 0.447 47 N N 1.984 120.689 118.700 0.009 0.000 2.671 47 N HA -0.201 4.540 4.740 0.002 0.000 0.261 47 N C -1.214 174.291 175.510 -0.007 0.000 1.053 47 N CA 0.333 53.381 53.050 -0.002 0.000 0.732 47 N CB -0.746 37.738 38.487 -0.006 0.000 0.887 47 N HN 0.334 8.714 8.380 0.000 0.000 0.546 48 L N 0.779 121.995 121.223 -0.011 0.000 2.342 48 L HA 0.611 4.952 4.340 0.002 0.000 0.271 48 L C -1.842 175.008 176.870 -0.035 0.000 1.008 48 L CA -2.121 52.709 54.840 -0.016 0.000 0.818 48 L CB 1.627 43.683 42.059 -0.006 0.000 1.296 48 L HN -0.019 8.211 8.230 0.000 0.000 0.427 49 P HA -0.015 4.405 4.420 0.000 0.000 0.261 49 P C -0.813 176.442 177.300 -0.075 0.000 1.173 49 P CA 0.118 63.188 63.100 -0.050 0.000 0.760 49 P CB 0.547 32.227 31.700 -0.032 0.000 0.783 50 S N 1.645 117.263 115.700 -0.137 0.000 2.766 50 S HA 0.687 5.159 4.470 0.002 0.000 0.307 50 S C 1.252 175.747 174.600 -0.176 0.000 1.121 50 S CA -0.133 57.922 58.200 -0.242 0.000 0.980 50 S CB 1.416 64.272 63.200 -0.573 0.000 1.159 50 S HN 0.402 8.712 8.310 0.000 0.000 0.546 51 G N 0.678 109.411 108.800 -0.112 0.000 2.699 51 G HA2 0.040 4.001 3.960 0.002 0.000 0.214 51 G HA3 0.040 4.001 3.960 0.002 0.000 0.214 51 G C 0.505 175.463 174.900 0.097 0.000 1.350 51 G CA 0.579 45.726 45.100 0.079 0.000 0.873 51 G HN 0.951 9.241 8.290 0.000 0.000 0.570 52 E N -0.738 119.654 120.200 0.320 0.000 2.338 52 E HA 0.540 4.891 4.350 0.002 0.000 0.231 52 E C 0.302 177.056 176.600 0.257 0.000 1.231 52 E CA -0.281 56.267 56.400 0.247 0.000 1.490 52 E CB 0.338 30.142 29.700 0.173 0.000 1.360 52 E HN 0.185 8.545 8.360 0.000 0.000 0.435 53 M N -0.758 118.902 119.600 0.100 0.000 1.855 53 M HA 0.270 4.752 4.480 0.002 0.000 0.561 53 M C 0.528 176.786 176.300 -0.070 0.000 2.212 53 M CA 0.136 55.465 55.300 0.048 0.000 0.570 53 M CB -0.034 32.686 32.600 0.200 0.000 4.266 53 M HN 0.175 8.465 8.290 0.000 0.000 0.462 54 G N 1.236 109.996 108.800 -0.067 0.000 2.830 54 G HA2 0.399 4.360 3.960 0.002 0.000 0.172 54 G HA3 0.399 4.360 3.960 0.002 0.000 0.172 54 G C -0.383 174.447 174.900 -0.117 0.000 1.782 54 G CA 0.614 45.675 45.100 -0.066 0.000 0.900 54 G HN 0.774 9.064 8.290 0.000 0.000 0.389 55 R N -2.269 118.178 120.500 -0.089 0.000 2.663 55 R HA 0.742 5.083 4.340 0.002 0.000 0.267 55 R C -1.274 175.001 176.300 -0.042 0.000 1.038 55 R CA -0.983 55.070 56.100 -0.078 0.000 0.886 55 R CB 1.506 31.778 30.300 -0.046 0.000 1.249 55 R HN 0.446 8.716 8.270 0.000 0.000 0.463 56 K N 1.004 121.386 120.400 -0.031 0.000 10.198 56 K HA 0.029 4.350 4.320 0.002 0.000 1.144 56 K C -1.970 174.644 176.600 0.024 0.000 1.096 56 K CA -0.488 55.801 56.287 0.004 0.000 0.730 56 K CB 0.164 32.675 32.500 0.019 0.000 1.284 56 K HN 1.004 9.254 8.250 0.000 0.000 0.479 57 D N 0.142 120.563 120.400 0.035 0.000 9.880 57 D HA -0.149 4.493 4.640 0.002 0.000 0.292 57 D C -1.080 175.250 176.300 0.050 0.000 2.792 57 D CA 0.865 54.895 54.000 0.051 0.000 2.581 57 D CB -0.144 40.696 40.800 0.066 0.000 1.070 57 D HN 0.463 8.833 8.370 0.000 0.000 0.795 58 L N 2.752 124.004 121.223 0.048 0.000 2.491 58 L HA 0.439 4.781 4.340 0.002 0.000 0.260 58 L C -1.171 175.724 176.870 0.041 0.000 1.200 58 L CA -0.422 54.445 54.840 0.045 0.000 0.882 58 L CB 0.667 42.748 42.059 0.038 0.000 1.058 58 L HN 0.516 8.746 8.230 0.000 0.000 0.487 59 I N 4.997 125.593 120.570 0.042 0.000 2.321 59 I HA 0.460 4.631 4.170 0.002 0.000 0.291 59 I C -0.595 175.536 176.117 0.024 0.000 0.998 59 I CA 0.140 61.461 61.300 0.035 0.000 1.227 59 I CB 0.166 38.190 38.000 0.040 0.000 1.368 59 I HN 0.520 8.730 8.210 0.000 0.000 0.466 60 K N 4.771 125.181 120.400 0.017 0.000 2.415 60 K HA -0.117 4.204 4.320 0.002 0.000 0.845 60 K C -0.938 175.665 176.600 0.005 0.000 2.280 60 K CA 0.294 56.584 56.287 0.005 0.000 1.466 60 K CB -0.724 31.772 32.500 -0.006 0.000 2.745 60 K HN 0.727 8.977 8.250 0.000 0.000 0.172 61 I N -0.087 120.480 120.570 -0.004 0.000 2.352 61 I HA 0.062 4.234 4.170 0.002 0.000 0.315 61 I C -1.392 174.719 176.117 -0.010 0.000 2.337 61 I CA -0.229 61.070 61.300 -0.001 0.000 0.932 61 I CB 1.325 39.331 38.000 0.010 0.000 1.697 61 I HN 0.717 8.927 8.210 0.000 0.000 0.685 62 E N 4.074 124.272 120.200 -0.004 0.000 7.415 62 E HA -0.239 4.112 4.350 0.002 0.000 0.435 62 E C -0.281 176.307 176.600 -0.020 0.000 0.434 62 E CA 1.051 57.449 56.400 -0.004 0.000 0.755 62 E CB -0.505 29.193 29.700 -0.003 0.000 0.947 62 E HN 0.856 9.216 8.360 0.000 0.000 0.284 63 N N 1.161 119.858 118.700 -0.004 0.000 2.705 63 N HA -0.239 4.503 4.740 0.002 0.000 0.255 63 N C -0.816 174.604 175.510 -0.149 0.000 1.008 63 N CA 1.649 54.687 53.050 -0.020 0.000 0.742 63 N CB -0.815 37.664 38.487 -0.013 0.000 0.906 63 N HN 0.539 8.919 8.380 0.000 0.000 0.541 64 T N -0.606 113.855 114.554 -0.155 0.000 3.631 64 T HA 0.289 4.640 4.350 0.002 0.000 0.256 64 T C 0.149 174.716 174.700 -0.222 0.000 1.187 64 T CA -0.771 61.158 62.100 -0.285 0.000 1.667 64 T CB -1.120 67.650 68.868 -0.164 0.000 0.804 64 T HN 0.254 8.494 8.240 0.000 0.000 0.639 65 F N 1.213 121.149 119.950 -0.023 0.000 2.557 65 F HA 0.571 5.100 4.527 0.002 0.000 0.384 65 F C -0.133 175.646 175.800 -0.036 0.000 1.057 65 F CA -1.519 56.466 58.000 -0.025 0.000 1.169 65 F CB 0.251 39.238 39.000 -0.021 0.000 1.070 65 F HN 0.093 8.393 8.300 0.000 0.000 0.554 66 L N 4.063 125.341 121.223 0.092 0.000 2.282 66 L HA 0.327 4.668 4.340 0.002 0.000 0.288 66 L C 0.470 177.374 176.870 0.057 0.000 1.033 66 L CA -0.174 54.676 54.840 0.017 0.000 0.807 66 L CB 1.177 43.210 42.059 -0.044 0.000 1.209 66 L HN 0.910 9.140 8.230 0.000 0.000 0.423 67 S N 1.719 117.448 115.700 0.048 0.000 2.606 67 S HA 0.051 4.523 4.470 0.002 0.000 0.257 67 S C 1.161 175.767 174.600 0.011 0.000 1.327 67 S CA -0.240 57.986 58.200 0.043 0.000 0.984 67 S CB 0.762 63.984 63.200 0.038 0.000 0.941 67 S HN 0.659 8.969 8.310 0.000 0.000 0.576 68 E N 1.302 121.508 120.200 0.011 0.000 2.047 68 E HA -0.142 4.210 4.350 0.002 0.000 0.191 68 E C 1.335 177.934 176.600 -0.001 0.000 0.987 68 E CA 1.718 58.120 56.400 0.004 0.000 0.799 68 E CB -0.391 29.311 29.700 0.004 0.000 0.752 68 E HN 0.817 9.177 8.360 0.000 0.000 0.449 69 D N 0.114 120.515 120.400 0.000 0.000 2.312 69 D HA -0.153 4.488 4.640 0.002 0.000 0.211 69 D C 1.777 178.068 176.300 -0.016 0.000 0.964 69 D CA 0.562 54.562 54.000 0.001 0.000 0.877 69 D CB -0.144 40.661 40.800 0.008 0.000 0.924 69 D HN 0.031 8.401 8.370 0.000 0.000 0.515 70 Q N -0.071 119.705 119.800 -0.039 0.000 2.245 70 Q HA 0.086 4.427 4.340 0.002 0.000 0.201 70 Q C 1.723 177.639 176.000 -0.139 0.000 0.955 70 Q CA 0.562 56.302 55.803 -0.105 0.000 0.870 70 Q CB 0.224 28.893 28.738 -0.115 0.000 0.945 70 Q HN 0.263 8.533 8.270 0.000 0.000 0.461 71 V N 0.175 120.047 119.914 -0.071 0.000 3.235 71 V HA -0.084 4.037 4.120 0.002 0.000 0.259 71 V C 0.831 176.924 176.094 -0.002 0.000 1.133 71 V CA 1.253 63.526 62.300 -0.045 0.000 1.128 71 V CB -0.135 31.676 31.823 -0.020 0.000 0.757 71 V HN 0.275 8.465 8.190 0.000 0.000 0.469 72 D N -0.302 120.100 120.400 0.003 0.000 2.178 72 D HA -0.141 4.500 4.640 0.002 0.000 0.202 72 D C 2.291 178.631 176.300 0.066 0.000 0.974 72 D CA 0.661 54.678 54.000 0.028 0.000 0.841 72 D CB 0.019 40.832 40.800 0.022 0.000 0.953 72 D HN 0.299 8.669 8.370 0.000 0.000 0.478 73 Q N -0.148 119.691 119.800 0.064 0.000 2.181 73 Q HA -0.128 4.214 4.340 0.002 0.000 0.205 73 Q C 2.070 178.300 176.000 0.382 0.000 0.980 73 Q CA 0.739 56.656 55.803 0.189 0.000 0.862 73 Q CB -0.163 28.622 28.738 0.078 0.000 0.905 73 Q HN 0.347 8.617 8.270 0.000 0.000 0.429 74 L N 0.402 121.780 121.223 0.258 0.000 2.141 74 L HA -0.095 4.247 4.340 0.002 0.000 0.209 74 L C 2.363 179.390 176.870 0.262 0.000 1.094 74 L CA 1.390 56.436 54.840 0.342 0.000 0.763 74 L CB -0.997 41.177 42.059 0.191 0.000 0.908 74 L HN 0.097 8.327 8.230 0.000 0.000 0.437 75 A N -0.309 122.601 122.820 0.149 0.000 1.884 75 A HA -0.274 4.047 4.320 0.002 0.000 0.219 75 A C 2.349 179.963 177.584 0.051 0.000 1.197 75 A CA 2.211 54.295 52.037 0.080 0.000 0.637 75 A CB -1.005 18.018 19.000 0.038 0.000 0.827 75 A HN 0.394 8.544 8.150 0.000 0.000 0.450 76 L N -1.861 119.365 121.223 0.005 0.000 1.990 76 L HA -0.253 4.088 4.340 0.002 0.000 0.213 76 L C 2.617 179.402 176.870 -0.141 0.000 1.072 76 L CA 2.333 57.088 54.840 -0.142 0.000 0.755 76 L CB -0.487 41.392 42.059 -0.299 0.000 0.889 76 L HN 0.574 8.804 8.230 0.000 0.000 0.432 77 Y N 0.148 120.487 120.300 0.065 0.000 2.114 77 Y HA 0.051 4.602 4.550 0.002 0.000 0.284 77 Y C 1.421 177.355 175.900 0.056 0.000 1.119 77 Y CA 0.834 58.964 58.100 0.049 0.000 1.108 77 Y CB -0.489 37.985 38.460 0.024 0.000 0.995 77 Y HN 0.185 8.465 8.280 0.000 0.000 0.491 78 A N 1.208 124.174 122.820 0.243 0.000 2.273 78 A HA 0.419 4.740 4.320 0.002 0.000 0.315 78 A C -2.317 175.330 177.584 0.105 0.000 1.256 78 A CA -1.485 50.644 52.037 0.153 0.000 0.851 78 A CB 0.342 19.431 19.000 0.149 0.000 1.172 78 A HN 0.136 8.286 8.150 0.000 0.000 0.508 79 P HA 0.144 4.564 4.420 0.000 0.000 0.248 79 P C -0.289 177.021 177.300 0.017 0.000 1.708 79 P CA 0.368 63.491 63.100 0.038 0.000 1.062 79 P CB 0.168 31.885 31.700 0.028 0.000 1.562 80 Q N 0.030 119.845 119.800 0.025 0.000 2.366 80 Q HA 0.580 4.921 4.340 0.002 0.000 0.356 80 Q C -0.836 175.148 176.000 -0.026 0.000 0.866 80 Q CA -0.254 55.536 55.803 -0.022 0.000 1.109 80 Q CB 0.781 29.545 28.738 0.045 0.000 1.361 80 Q HN 0.150 8.420 8.270 0.000 0.000 0.404 81 A N -0.210 122.601 122.820 -0.015 0.000 2.567 81 A HA 0.915 5.236 4.320 0.002 0.000 0.289 81 A C -0.907 176.674 177.584 -0.004 0.000 1.177 81 A CA -0.512 51.528 52.037 0.005 0.000 0.694 81 A CB 2.238 21.264 19.000 0.042 0.000 1.292 81 A HN 0.073 8.223 8.150 0.000 0.000 0.425 82 T N -0.139 114.421 114.554 0.009 0.000 4.374 82 T HA 0.388 4.739 4.350 0.002 0.000 0.374 82 T C -0.859 173.850 174.700 0.016 0.000 0.869 82 T CA -0.102 62.002 62.100 0.008 0.000 0.976 82 T CB -0.555 68.312 68.868 -0.003 0.000 1.201 82 T HN 1.621 9.861 8.240 0.000 0.000 0.452 83 V N 5.175 125.098 119.914 0.016 0.000 2.780 83 V HA 0.094 4.215 4.120 0.002 0.000 0.301 83 V C 0.557 176.664 176.094 0.022 0.000 1.168 83 V CA 0.268 62.580 62.300 0.019 0.000 1.305 83 V CB -0.204 31.629 31.823 0.017 0.000 0.858 83 V HN 0.842 9.032 8.190 0.000 0.000 0.502 84 N N 4.402 123.118 118.700 0.026 0.000 2.407 84 N HA 0.379 5.120 4.740 0.002 0.000 0.277 84 N C -0.125 175.402 175.510 0.029 0.000 0.995 84 N CA -0.541 52.527 53.050 0.029 0.000 0.903 84 N CB 1.733 40.241 38.487 0.034 0.000 1.218 84 N HN 0.526 8.906 8.380 0.000 0.000 0.487 85 R N 2.284 122.800 120.500 0.026 0.000 4.231 85 R HA 0.349 4.691 4.340 0.002 0.000 0.250 85 R C 0.234 176.546 176.300 0.020 0.000 1.600 85 R CA -0.361 55.755 56.100 0.027 0.000 1.523 85 R CB -0.235 30.080 30.300 0.024 0.000 1.422 85 R HN 0.556 8.826 8.270 0.000 0.000 0.759 86 I N -0.231 120.351 120.570 0.021 0.000 2.872 86 I HA -0.124 4.047 4.170 0.002 0.000 0.291 86 I C 0.794 176.906 176.117 -0.008 0.000 1.216 86 I CA 0.659 61.967 61.300 0.012 0.000 1.424 86 I CB 0.516 38.528 38.000 0.021 0.000 1.351 86 I HN 0.383 8.593 8.210 0.000 0.000 0.592 87 D N 2.385 122.765 120.400 -0.032 0.000 2.434 87 D HA 0.020 4.661 4.640 0.002 0.000 0.288 87 D C 0.364 176.591 176.300 -0.123 0.000 1.083 87 D CA 0.444 54.409 54.000 -0.058 0.000 0.903 87 D CB 0.740 41.515 40.800 -0.042 0.000 1.476 87 D HN 0.756 9.126 8.370 0.000 0.000 0.502 88 N N -0.118 118.474 118.700 -0.181 0.000 2.728 88 N HA -0.053 4.689 4.740 0.002 0.000 0.221 88 N C -0.952 174.226 175.510 -0.554 0.000 1.412 88 N CA -0.081 52.712 53.050 -0.430 0.000 1.003 88 N CB 0.091 38.361 38.487 -0.362 0.000 1.525 88 N HN 0.005 8.385 8.380 0.000 0.000 0.552 89 Y N -1.416 118.891 120.300 0.011 0.000 4.177 89 Y HA -0.275 4.276 4.550 0.002 0.000 0.227 89 Y C -0.407 175.499 175.900 0.011 0.000 1.154 89 Y CA 0.643 58.749 58.100 0.011 0.000 1.887 89 Y CB -2.368 36.098 38.460 0.010 0.000 1.594 89 Y HN 0.480 8.760 8.280 0.000 0.000 0.668 90 E N 1.350 121.586 120.200 0.060 0.000 2.155 90 E HA 0.607 4.958 4.350 0.002 0.000 0.264 90 E C -0.408 176.216 176.600 0.039 0.000 0.886 90 E CA -1.014 55.415 56.400 0.049 0.000 0.752 90 E CB 1.595 31.297 29.700 0.005 0.000 1.133 90 E HN 0.287 8.647 8.360 0.000 0.000 0.414 91 V N 2.746 122.688 119.914 0.047 0.000 2.607 91 V HA 0.661 4.783 4.120 0.002 0.000 0.289 91 V C 0.084 176.194 176.094 0.025 0.000 1.053 91 V CA -0.614 61.708 62.300 0.037 0.000 0.996 91 V CB 1.008 32.855 31.823 0.040 0.000 0.995 91 V HN 0.521 8.711 8.190 0.000 0.000 0.476 92 V N 2.651 122.578 119.914 0.021 0.000 3.108 92 V HA 0.776 4.898 4.120 0.002 0.000 0.287 92 V C 0.086 176.188 176.094 0.013 0.000 1.436 92 V CA 0.325 62.633 62.300 0.014 0.000 1.001 92 V CB 1.598 33.426 31.823 0.010 0.000 1.141 92 V HN 2.275 10.465 8.190 0.000 0.000 0.443 93 G N 3.692 112.497 108.800 0.009 0.000 2.438 93 G HA2 -0.174 3.787 3.960 0.002 0.000 0.272 93 G HA3 -0.174 3.787 3.960 0.002 0.000 0.272 93 G C -0.553 174.353 174.900 0.010 0.000 0.991 93 G CA 0.520 45.625 45.100 0.008 0.000 1.348 93 G HN 1.052 9.342 8.290 0.000 0.000 0.483 94 K N 0.929 121.334 120.400 0.008 0.000 2.258 94 K HA 0.636 4.957 4.320 0.002 0.000 0.284 94 K C 0.158 176.761 176.600 0.006 0.000 1.051 94 K CA 0.050 56.342 56.287 0.008 0.000 0.923 94 K CB 0.901 33.405 32.500 0.006 0.000 1.046 94 K HN 0.575 8.825 8.250 0.000 0.000 0.474 95 S N 3.258 118.961 115.700 0.006 0.000 2.677 95 S HA 0.474 4.946 4.470 0.002 0.000 0.283 95 S C -0.749 173.854 174.600 0.004 0.000 1.159 95 S CA -1.043 57.159 58.200 0.005 0.000 1.001 95 S CB 1.620 64.823 63.200 0.006 0.000 1.032 95 S HN 0.530 8.840 8.310 0.000 0.000 0.487 96 R N 2.375 122.876 120.500 0.002 0.000 2.428 96 R HA 0.488 4.829 4.340 0.002 0.000 0.294 96 R C -2.627 173.676 176.300 0.006 0.000 1.000 96 R CA -2.250 53.851 56.100 0.001 0.000 0.960 96 R CB 0.586 30.884 30.300 -0.004 0.000 1.076 96 R HN 0.344 8.614 8.270 0.000 0.000 0.475 97 P HA -0.051 4.369 4.420 0.000 0.000 0.254 97 P C -0.440 176.867 177.300 0.011 0.000 1.186 97 P CA 0.594 63.706 63.100 0.020 0.000 0.868 97 P CB 0.824 32.545 31.700 0.035 0.000 0.856 98 S N 2.940 118.646 115.700 0.009 0.000 2.557 98 S HA 0.180 4.651 4.470 0.002 0.000 0.223 98 S C 0.468 175.069 174.600 0.001 0.000 0.969 98 S CA -0.413 57.788 58.200 0.002 0.000 0.927 98 S CB -0.770 62.431 63.200 0.002 0.000 0.806 98 S HN 0.425 8.735 8.310 0.000 0.000 0.489 99 L N 1.494 122.720 121.223 0.005 0.000 2.619 99 L HA -0.092 4.250 4.340 0.002 0.000 0.533 99 L C -2.478 174.397 176.870 0.008 0.000 1.002 99 L CA -0.655 54.185 54.840 0.000 0.000 1.266 99 L CB -0.213 41.833 42.059 -0.022 0.000 1.549 99 L HN 0.217 8.447 8.230 0.000 0.000 0.778 100 P HA 0.191 4.611 4.420 0.000 0.000 0.284 100 P C -0.091 177.226 177.300 0.028 0.000 1.292 100 P CA -0.337 62.779 63.100 0.027 0.000 0.800 100 P CB 0.496 32.221 31.700 0.042 0.000 1.188 101 E N -0.580 119.639 120.200 0.032 0.000 2.447 101 E HA 0.096 4.447 4.350 0.002 0.000 0.195 101 E C 0.024 176.656 176.600 0.054 0.000 1.028 101 E CA 0.041 56.462 56.400 0.035 0.000 0.876 101 E CB 0.105 29.820 29.700 0.025 0.000 0.885 101 E HN 0.292 8.652 8.360 0.000 0.000 0.500 102 R N 0.492 121.030 120.500 0.065 0.000 2.686 102 R HA 0.602 4.944 4.340 0.002 0.000 0.283 102 R C -1.229 175.141 176.300 0.117 0.000 0.978 102 R CA -0.521 55.634 56.100 0.093 0.000 0.897 102 R CB 2.261 32.607 30.300 0.077 0.000 1.192 102 R HN -0.007 8.263 8.270 0.000 0.000 0.457 103 I N 1.864 122.535 120.570 0.168 0.000 2.468 103 I HA 0.312 4.483 4.170 0.002 0.000 0.284 103 I C -1.141 175.120 176.117 0.239 0.000 1.038 103 I CA -0.492 60.922 61.300 0.190 0.000 1.083 103 I CB 1.979 40.074 38.000 0.158 0.000 1.223 103 I HN 0.488 8.698 8.210 0.000 0.000 0.443 104 D N 4.789 125.316 120.400 0.212 0.000 2.340 104 D HA 0.496 5.137 4.640 0.002 0.000 0.240 104 D C 0.395 176.813 176.300 0.197 0.000 1.001 104 D CA -0.142 53.980 54.000 0.203 0.000 0.888 104 D CB 1.191 42.081 40.800 0.150 0.000 1.310 104 D HN 0.494 8.864 8.370 0.000 0.000 0.474 105 N N -0.606 118.193 118.700 0.165 0.000 2.924 105 N HA -0.211 4.530 4.740 0.002 0.000 0.210 105 N C 1.165 176.732 175.510 0.096 0.000 0.902 105 N CA 1.542 54.665 53.050 0.123 0.000 1.061 105 N CB -0.893 37.669 38.487 0.125 0.000 0.985 105 N HN 0.328 8.708 8.380 0.000 0.000 0.600 106 V N -1.713 118.268 119.914 0.112 0.000 2.521 106 V HA 0.294 4.415 4.120 0.002 0.000 0.239 106 V C 1.546 177.649 176.094 0.015 0.000 1.053 106 V CA 0.556 62.874 62.300 0.031 0.000 1.073 106 V CB -0.261 31.573 31.823 0.018 0.000 0.746 106 V HN 0.103 8.293 8.190 0.000 0.000 0.476 107 L N 0.610 121.837 121.223 0.007 0.000 2.468 107 L HA 0.545 4.887 4.340 0.002 0.000 0.254 107 L C -0.302 176.532 176.870 -0.062 0.000 1.171 107 L CA -0.366 54.396 54.840 -0.129 0.000 0.809 107 L CB 1.397 43.184 42.059 -0.453 0.000 1.155 107 L HN 0.036 8.266 8.230 0.000 0.000 0.473 108 V N -0.305 119.548 119.914 -0.101 0.000 2.769 108 V HA 0.204 4.325 4.120 0.002 0.000 0.312 108 V C -0.510 175.634 176.094 0.082 0.000 1.061 108 V CA -0.855 61.471 62.300 0.043 0.000 0.931 108 V CB 1.999 33.854 31.823 0.053 0.000 1.010 108 V HN 0.850 9.040 8.190 0.000 0.000 0.433 109 C N 6.996 126.432 119.300 0.227 0.000 2.624 109 C HA 0.280 4.741 4.460 0.002 0.000 0.397 109 C C -0.594 174.380 174.990 -0.026 0.000 1.331 109 C CA -1.039 58.085 59.018 0.178 0.000 1.716 109 C CB 0.178 27.978 27.740 0.100 0.000 2.452 109 C HN 0.811 9.041 8.230 0.000 0.000 0.586 110 P HA -0.105 4.315 4.420 0.000 0.000 0.219 110 P C 0.144 177.308 177.300 -0.226 0.000 1.146 110 P CA 0.964 63.802 63.100 -0.437 0.000 0.808 110 P CB -0.173 31.052 31.700 -0.791 0.000 0.779 111 N N -0.229 118.382 118.700 -0.149 0.000 2.411 111 N HA -0.036 4.705 4.740 0.002 0.000 0.265 111 N C 1.191 176.774 175.510 0.121 0.000 1.266 111 N CA 0.452 53.595 53.050 0.155 0.000 0.889 111 N CB 0.307 38.985 38.487 0.318 0.000 1.069 111 N HN -0.041 8.339 8.380 0.000 0.000 0.476 112 S N 2.834 118.554 115.700 0.033 0.000 2.387 112 S HA -0.124 4.347 4.470 0.002 0.000 0.226 112 S C 1.487 176.098 174.600 0.017 0.000 1.026 112 S CA 0.779 58.938 58.200 -0.068 0.000 0.972 112 S CB -0.307 62.855 63.200 -0.062 0.000 0.814 112 S HN 0.676 8.986 8.310 0.000 0.000 0.477 113 N N 0.731 119.477 118.700 0.076 0.000 2.515 113 N HA 0.073 4.814 4.740 0.002 0.000 0.185 113 N C 0.381 175.965 175.510 0.122 0.000 1.109 113 N CA 0.064 53.166 53.050 0.085 0.000 0.903 113 N CB -0.507 38.024 38.487 0.073 0.000 0.969 113 N HN 0.552 8.932 8.380 0.000 0.000 0.450 114 C N 0.186 119.595 119.300 0.182 0.000 2.665 114 C HA 0.105 4.566 4.460 0.002 0.000 0.416 114 C C 1.628 176.701 174.990 0.138 0.000 1.305 114 C CA -0.464 58.647 59.018 0.155 0.000 1.903 114 C CB -0.946 26.874 27.740 0.134 0.000 2.704 114 C HN 0.491 8.721 8.230 0.000 0.000 0.629 115 I N 4.463 125.054 120.570 0.035 0.000 3.850 115 I HA 0.139 4.311 4.170 0.002 0.000 0.333 115 I C 1.311 177.363 176.117 -0.108 0.000 1.511 115 I CA 0.397 61.701 61.300 0.007 0.000 1.199 115 I CB -0.081 37.936 38.000 0.027 0.000 1.217 115 I HN 0.820 9.030 8.210 0.000 0.000 0.423 116 S N -1.861 113.679 115.700 -0.267 0.000 2.593 116 S HA 0.198 4.669 4.470 0.002 0.000 0.236 116 S C 1.261 175.617 174.600 -0.408 0.000 0.991 116 S CA -0.348 57.591 58.200 -0.436 0.000 0.963 116 S CB -0.303 62.502 63.200 -0.659 0.000 0.865 116 S HN 0.478 8.788 8.310 0.000 0.000 0.488 117 H N 1.293 120.316 119.070 -0.077 0.000 2.476 117 H HA 0.438 4.995 4.556 0.002 0.000 0.292 117 H C 1.312 176.617 175.328 -0.039 0.000 1.019 117 H CA 0.945 56.962 56.048 -0.051 0.000 1.330 117 H CB 0.248 29.989 29.762 -0.036 0.000 1.451 117 H HN 0.546 8.826 8.280 0.000 0.000 0.535 118 A N 1.539 124.406 122.820 0.078 0.000 2.965 118 A HA 0.232 4.553 4.320 0.002 0.000 0.304 118 A C -0.225 177.364 177.584 0.008 0.000 1.214 118 A CA -0.225 51.835 52.037 0.038 0.000 0.977 118 A CB 0.274 19.297 19.000 0.039 0.000 1.127 118 A HN 0.059 8.209 8.150 0.000 0.000 0.572 119 E N 0.601 120.791 120.200 -0.017 0.000 2.369 119 E HA 0.426 4.777 4.350 0.002 0.000 0.270 119 E C -2.861 173.721 176.600 -0.031 0.000 0.909 119 E CA -1.910 54.474 56.400 -0.027 0.000 0.775 119 E CB 1.477 31.149 29.700 -0.046 0.000 1.270 119 E HN 0.100 8.460 8.360 0.000 0.000 0.445 120 P HA 0.160 4.580 4.420 0.000 0.000 0.232 120 P C -0.443 176.850 177.300 -0.012 0.000 1.814 120 P CA -0.189 62.904 63.100 -0.012 0.000 1.085 120 P CB -0.149 31.551 31.700 0.000 0.000 1.901 121 V N -1.093 118.799 119.914 -0.037 0.000 3.102 121 V HA 0.709 4.830 4.120 0.002 0.000 0.312 121 V C -0.251 175.825 176.094 -0.030 0.000 1.135 121 V CA -1.015 61.264 62.300 -0.034 0.000 1.022 121 V CB 1.996 33.752 31.823 -0.112 0.000 1.056 121 V HN 0.148 8.338 8.190 0.000 0.000 0.436 122 S N 2.073 117.781 115.700 0.014 0.000 2.433 122 S HA 0.573 5.045 4.470 0.002 0.000 0.310 122 S C 0.249 174.879 174.600 0.051 0.000 1.097 122 S CA -0.240 57.982 58.200 0.036 0.000 1.103 122 S CB 1.088 64.326 63.200 0.063 0.000 0.992 122 S HN 1.359 9.669 8.310 0.000 0.000 0.469 123 S N 2.727 118.450 115.700 0.038 0.000 2.576 123 S HA 0.464 4.935 4.470 0.002 0.000 0.272 123 S C 0.135 174.846 174.600 0.186 0.000 1.352 123 S CA -0.513 57.728 58.200 0.069 0.000 1.021 123 S CB 0.907 64.201 63.200 0.156 0.000 0.887 123 S HN 0.540 8.850 8.310 0.000 0.000 0.542 124 S N 0.743 116.549 115.700 0.176 0.000 2.548 124 S HA 0.715 5.186 4.470 0.002 0.000 0.276 124 S C -1.897 172.685 174.600 -0.031 0.000 1.129 124 S CA -0.745 57.550 58.200 0.159 0.000 0.931 124 S CB 0.384 63.669 63.200 0.143 0.000 1.068 124 S HN 0.615 8.925 8.310 0.000 0.000 0.480 125 F N 2.693 122.704 119.950 0.100 0.000 2.831 125 F HA 0.555 5.083 4.527 0.002 0.000 0.346 125 F C 0.444 176.284 175.800 0.067 0.000 1.224 125 F CA -0.530 57.523 58.000 0.088 0.000 1.048 125 F CB 1.463 40.511 39.000 0.080 0.000 1.339 125 F HN 0.763 9.063 8.300 0.000 0.000 0.514 126 A N 2.225 125.144 122.820 0.165 0.000 2.406 126 A HA 0.650 4.971 4.320 0.002 0.000 0.243 126 A C -0.595 177.075 177.584 0.143 0.000 1.082 126 A CA -0.236 51.872 52.037 0.119 0.000 0.786 126 A CB 0.917 19.954 19.000 0.063 0.000 1.029 126 A HN 0.949 9.099 8.150 0.000 0.000 0.495 127 V N 2.388 122.356 119.914 0.091 0.000 2.851 127 V HA 0.841 4.963 4.120 0.002 0.000 0.307 127 V C -0.914 175.201 176.094 0.035 0.000 1.129 127 V CA -0.793 61.548 62.300 0.067 0.000 0.932 127 V CB 1.841 33.692 31.823 0.046 0.000 1.024 127 V HN 1.358 9.548 8.190 0.000 0.000 0.426 128 R N 4.773 125.288 120.500 0.024 0.000 2.698 128 R HA 0.565 4.906 4.340 0.002 0.000 0.275 128 R C -1.355 174.941 176.300 -0.006 0.000 1.001 128 R CA -0.827 55.279 56.100 0.009 0.000 0.896 128 R CB 2.116 32.426 30.300 0.016 0.000 1.218 128 R HN 0.734 9.004 8.270 0.000 0.000 0.462 129 K N 1.956 122.348 120.400 -0.014 0.000 2.276 129 K HA 0.195 4.516 4.320 0.002 0.000 0.259 129 K C -0.198 176.395 176.600 -0.012 0.000 1.001 129 K CA -0.088 56.184 56.287 -0.025 0.000 0.927 129 K CB 0.531 33.018 32.500 -0.023 0.000 0.969 129 K HN 0.606 8.856 8.250 0.000 0.000 0.490 130 R N 0.585 121.077 120.500 -0.013 0.000 2.891 130 R HA 0.104 4.445 4.340 0.002 0.000 0.202 130 R C -1.180 175.125 176.300 0.008 0.000 1.510 130 R CA 0.006 56.109 56.100 0.004 0.000 1.294 130 R CB 0.730 31.041 30.300 0.018 0.000 1.556 130 R HN 0.825 9.095 8.270 0.000 0.000 0.694 131 A N 2.026 124.849 122.820 0.005 0.000 2.183 131 A HA -0.248 4.074 4.320 0.002 0.000 0.278 131 A C 0.841 178.432 177.584 0.012 0.000 1.404 131 A CA 1.228 53.271 52.037 0.009 0.000 0.737 131 A CB -1.431 17.578 19.000 0.014 0.000 1.172 131 A HN 1.051 9.201 8.150 0.000 0.000 0.338 132 N N -1.272 117.429 118.700 0.002 0.000 2.863 132 N HA -0.298 4.443 4.740 0.002 0.000 0.245 132 N C -0.048 175.463 175.510 0.000 0.000 1.001 132 N CA 2.610 55.662 53.050 0.003 0.000 0.901 132 N CB -0.631 37.866 38.487 0.016 0.000 1.124 132 N HN 1.390 9.770 8.380 0.000 0.000 0.582 133 D N -0.820 119.571 120.400 -0.014 0.000 2.895 133 D HA 0.736 5.378 4.640 0.002 0.000 0.320 133 D C 0.029 176.247 176.300 -0.135 0.000 1.249 133 D CA -0.482 53.480 54.000 -0.064 0.000 0.997 133 D CB 0.938 41.825 40.800 0.144 0.000 1.430 133 D HN 0.197 8.567 8.370 0.000 0.000 0.558 134 I N -3.946 116.496 120.570 -0.212 0.000 3.279 134 I HA 0.858 5.029 4.170 0.002 0.000 0.315 134 I C -1.462 174.670 176.117 0.026 0.000 1.187 134 I CA -1.793 59.426 61.300 -0.135 0.000 0.953 134 I CB 2.383 40.237 38.000 -0.244 0.000 1.279 134 I HN 0.594 8.804 8.210 0.000 0.000 0.465 135 A N 2.996 125.846 122.820 0.049 0.000 2.410 135 A HA 0.756 5.077 4.320 0.002 0.000 0.289 135 A C -1.006 176.664 177.584 0.142 0.000 1.200 135 A CA -0.390 51.715 52.037 0.113 0.000 0.751 135 A CB 0.624 19.676 19.000 0.087 0.000 1.161 135 A HN 0.649 8.799 8.150 0.000 0.000 0.459 136 L N 2.837 124.182 121.223 0.204 0.000 2.312 136 L HA 0.327 4.668 4.340 0.002 0.000 0.287 136 L C 0.671 177.835 176.870 0.491 0.000 1.091 136 L CA -0.072 54.952 54.840 0.307 0.000 0.846 136 L CB 0.480 42.649 42.059 0.182 0.000 1.219 136 L HN 0.662 8.892 8.230 0.000 0.000 0.439 137 K N 1.896 122.499 120.400 0.338 0.000 2.202 137 K HA 0.303 4.624 4.320 0.002 0.000 0.264 137 K C -0.596 176.058 176.600 0.090 0.000 1.010 137 K CA -0.547 55.879 56.287 0.232 0.000 0.940 137 K CB 1.203 33.766 32.500 0.105 0.000 0.983 137 K HN 0.578 8.828 8.250 0.000 0.000 0.475 138 C N 3.100 122.368 119.300 -0.053 0.000 2.405 138 C HA 0.235 4.696 4.460 0.002 0.000 0.365 138 C C 1.568 176.460 174.990 -0.162 0.000 1.233 138 C CA -0.458 58.335 59.018 -0.375 0.000 2.230 138 C CB 0.643 28.244 27.740 -0.233 0.000 2.443 138 C HN 1.039 9.269 8.230 0.000 0.000 0.556 139 K N 1.595 121.903 120.400 -0.155 0.000 2.228 139 K HA 0.021 4.342 4.320 0.002 0.000 0.202 139 K C 0.708 177.190 176.600 -0.197 0.000 1.051 139 K CA 1.718 57.910 56.287 -0.159 0.000 0.960 139 K CB 0.004 32.366 32.500 -0.230 0.000 0.743 139 K HN 0.869 9.119 8.250 0.000 0.000 0.458 140 Y N -1.728 118.490 120.300 -0.137 0.000 2.284 140 Y HA -0.034 4.517 4.550 0.002 0.000 0.293 140 Y C 2.508 178.375 175.900 -0.054 0.000 1.140 140 Y CA 0.173 58.221 58.100 -0.087 0.000 1.153 140 Y CB -0.501 37.902 38.460 -0.096 0.000 1.114 140 Y HN 0.085 8.365 8.280 0.000 0.000 0.521 141 C N 0.843 120.228 119.300 0.142 0.000 2.435 141 C HA -0.117 4.344 4.460 0.002 0.000 0.279 141 C C 0.990 176.025 174.990 0.074 0.000 1.321 141 C CA 1.294 60.379 59.018 0.112 0.000 1.752 141 C CB -1.208 26.628 27.740 0.161 0.000 1.959 141 C HN 0.659 8.889 8.230 0.000 0.000 0.500 142 E N -0.578 119.648 120.200 0.044 0.000 2.476 142 E HA -0.246 4.106 4.350 0.002 0.000 0.251 142 E C -0.253 176.357 176.600 0.016 0.000 1.130 142 E CA 0.394 56.803 56.400 0.015 0.000 0.736 142 E CB -1.177 28.521 29.700 -0.003 0.000 1.298 142 E HN 0.623 8.983 8.360 0.000 0.000 0.400 143 K N 1.002 121.431 120.400 0.047 0.000 2.358 143 K HA 0.257 4.578 4.320 0.002 0.000 0.260 143 K C -0.560 175.988 176.600 -0.087 0.000 0.956 143 K CA -0.367 55.885 56.287 -0.059 0.000 0.834 143 K CB 1.313 33.768 32.500 -0.074 0.000 1.102 143 K HN 0.075 8.325 8.250 0.000 0.000 0.431 144 E N 3.569 123.678 120.200 -0.152 0.000 2.180 144 E HA 0.142 4.494 4.350 0.002 0.000 0.283 144 E C -0.966 175.525 176.600 -0.182 0.000 1.061 144 E CA -0.198 56.170 56.400 -0.053 0.000 0.861 144 E CB 0.433 30.118 29.700 -0.025 0.000 1.056 144 E HN 0.304 8.664 8.360 0.000 0.000 0.407 145 F N 1.436 121.461 119.950 0.124 0.000 2.483 145 F HA 0.249 4.776 4.527 0.001 0.000 0.329 145 F C 0.940 176.795 175.800 0.093 0.000 1.064 145 F CA -0.595 57.470 58.000 0.107 0.000 0.986 145 F CB 1.732 40.814 39.000 0.136 0.000 1.218 145 F HN 0.259 8.559 8.300 0.000 0.000 0.484 146 S N -0.360 115.503 115.700 0.271 0.000 2.593 146 S HA 0.041 4.513 4.470 0.002 0.000 0.269 146 S C 0.545 175.244 174.600 0.166 0.000 1.334 146 S CA -0.370 57.938 58.200 0.181 0.000 1.015 146 S CB 0.154 63.422 63.200 0.114 0.000 0.912 146 S HN 0.769 9.079 8.310 0.000 0.000 0.541 147 H N 1.907 120.994 119.070 0.028 0.000 2.592 147 H HA 0.409 4.967 4.556 0.002 0.000 0.291 147 H C 0.974 176.273 175.328 -0.049 0.000 1.052 147 H CA 0.160 56.186 56.048 -0.036 0.000 1.175 147 H CB -0.008 29.718 29.762 -0.060 0.000 1.378 147 H HN 0.427 8.707 8.280 0.000 0.000 0.576 148 N N 0.286 118.804 118.700 -0.304 0.000 2.557 148 N HA -0.081 4.660 4.740 0.002 0.000 0.217 148 N C 1.827 177.247 175.510 -0.150 0.000 1.062 148 N CA 1.147 54.006 53.050 -0.318 0.000 0.863 148 N CB 0.691 39.030 38.487 -0.248 0.000 1.390 148 N HN 0.349 8.729 8.380 0.000 0.000 0.445 149 V N -0.110 119.760 119.914 -0.074 0.000 3.217 149 V HA 0.051 4.172 4.120 0.002 0.000 0.264 149 V C 1.986 178.034 176.094 -0.076 0.000 1.135 149 V CA 0.815 63.089 62.300 -0.044 0.000 1.142 149 V CB -0.516 31.318 31.823 0.018 0.000 0.754 149 V HN -0.050 8.140 8.190 0.000 0.000 0.484 150 V N 0.396 120.247 119.914 -0.106 0.000 2.548 150 V HA -0.092 4.030 4.120 0.002 0.000 0.249 150 V C 2.511 178.540 176.094 -0.108 0.000 1.055 150 V CA 1.897 64.113 62.300 -0.141 0.000 1.065 150 V CB -0.619 31.085 31.823 -0.198 0.000 0.681 150 V HN 0.503 8.693 8.190 0.000 0.000 0.462 151 L N 0.351 121.514 121.223 -0.099 0.000 2.275 151 L HA -0.039 4.302 4.340 0.002 0.000 0.215 151 L C 2.517 179.359 176.870 -0.046 0.000 1.119 151 L CA 1.138 55.941 54.840 -0.062 0.000 0.790 151 L CB -0.578 41.439 42.059 -0.069 0.000 0.919 151 L HN 0.351 8.581 8.230 0.000 0.000 0.443 152 A N -0.501 122.286 122.820 -0.054 0.000 2.119 152 A HA -0.007 4.315 4.320 0.002 0.000 0.216 152 A C 0.868 178.429 177.584 -0.037 0.000 1.152 152 A CA 0.456 52.469 52.037 -0.040 0.000 0.708 152 A CB -0.414 18.563 19.000 -0.038 0.000 0.805 152 A HN 0.420 8.570 8.150 0.000 0.000 0.460 153 N N 0.000 118.672 118.700 -0.047 0.000 1.763 153 N HA 0.000 4.741 4.740 0.002 0.000 0.220 153 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 153 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 153 N HN 0.000 8.380 8.380 0.000 0.000 0.667