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 1en7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CNAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 1.735 122.973 121.223 0.026 0.000 2.312 2 L HA 0.507 4.845 4.340 -0.002 0.000 0.281 2 L C -0.887 176.002 176.870 0.032 0.000 1.070 2 L CA -0.285 54.567 54.840 0.021 0.000 0.805 2 L CB 1.017 43.081 42.059 0.009 0.000 1.174 2 L HN 0.530 8.760 8.230 -0.000 0.000 0.434 3 L N 4.965 126.213 121.223 0.043 0.000 2.395 3 L HA 0.163 4.501 4.340 -0.002 0.000 0.268 3 L C 0.064 176.971 176.870 0.062 0.000 1.223 3 L CA -0.292 54.596 54.840 0.080 0.000 1.093 3 L CB -0.433 41.721 42.059 0.158 0.000 1.349 3 L HN 0.664 8.894 8.230 -0.000 0.000 0.427 4 T N 2.227 116.807 114.554 0.043 0.000 2.829 4 T HA 0.089 4.438 4.350 -0.002 0.000 0.293 4 T C 1.552 176.276 174.700 0.040 0.000 0.970 4 T CA 0.590 62.705 62.100 0.025 0.000 1.168 4 T CB 1.258 70.138 68.868 0.020 0.000 0.911 4 T HN 0.881 9.121 8.240 -0.000 0.000 0.535 5 G N 4.375 113.181 108.800 0.010 0.000 3.130 5 G HA2 -0.433 3.525 3.960 -0.002 0.000 0.309 5 G HA3 -0.433 3.525 3.960 -0.002 0.000 0.309 5 G C 1.097 176.041 174.900 0.074 0.000 1.284 5 G CA 1.297 46.405 45.100 0.012 0.000 1.295 5 G HN 0.722 9.012 8.290 -0.000 0.000 1.019 6 K N 0.391 120.830 120.400 0.065 0.000 2.404 6 K HA 0.413 4.732 4.320 -0.002 0.000 0.194 6 K C 2.298 178.946 176.600 0.079 0.000 1.023 6 K CA -0.098 56.234 56.287 0.075 0.000 1.094 6 K CB 0.175 32.702 32.500 0.045 0.000 0.841 6 K HN 0.399 8.649 8.250 -0.000 0.000 0.523 7 L N -0.076 121.199 121.223 0.086 0.000 2.395 7 L HA -0.106 4.232 4.340 -0.002 0.000 0.218 7 L C 2.051 178.994 176.870 0.122 0.000 1.130 7 L CA 0.764 55.654 54.840 0.084 0.000 0.826 7 L CB -0.266 41.836 42.059 0.071 0.000 0.941 7 L HN 0.194 8.424 8.230 -0.000 0.000 0.451 8 Y N 1.260 121.564 120.300 0.008 0.000 2.206 8 Y HA -0.164 4.384 4.550 -0.002 0.000 0.292 8 Y C 2.370 178.279 175.900 0.015 0.000 1.123 8 Y CA 1.439 59.541 58.100 0.003 0.000 1.142 8 Y CB 0.079 38.530 38.460 -0.015 0.000 1.006 8 Y HN -0.024 8.256 8.280 -0.000 0.000 0.518 9 K N -0.041 120.431 120.400 0.121 0.000 2.288 9 K HA -0.156 4.163 4.320 -0.002 0.000 0.201 9 K C 1.868 178.460 176.600 -0.013 0.000 1.048 9 K CA 1.439 57.746 56.287 0.033 0.000 0.956 9 K CB -0.056 32.493 32.500 0.082 0.000 0.746 9 K HN 0.430 8.680 8.250 -0.000 0.000 0.461 10 E N 1.173 121.379 120.200 0.010 0.000 2.250 10 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 10 E C 1.757 178.368 176.600 0.019 0.000 0.986 10 E CA 0.476 56.884 56.400 0.013 0.000 0.849 10 E CB 0.317 30.032 29.700 0.025 0.000 0.797 10 E HN 0.144 8.504 8.360 -0.000 0.000 0.482 11 E N 0.987 121.198 120.200 0.019 0.000 2.158 11 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 11 E C 1.628 178.334 176.600 0.176 0.000 0.982 11 E CA 1.012 57.468 56.400 0.094 0.000 0.823 11 E CB 0.171 29.916 29.700 0.075 0.000 0.766 11 E HN 0.116 8.476 8.360 -0.000 0.000 0.468 12 K N 0.028 120.431 120.400 0.006 0.000 1.991 12 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 12 K C 2.259 178.929 176.600 0.117 0.000 1.049 12 K CA 1.730 58.024 56.287 0.012 0.000 0.932 12 K CB -0.256 32.178 32.500 -0.109 0.000 0.717 12 K HN 0.078 8.328 8.250 -0.000 0.000 0.441 13 Q N 1.668 121.500 119.800 0.055 0.000 2.077 13 Q HA -0.187 4.151 4.340 -0.002 0.000 0.206 13 Q C 1.720 177.781 176.000 0.103 0.000 0.989 13 Q CA 1.915 57.760 55.803 0.070 0.000 0.853 13 Q CB -0.009 28.736 28.738 0.012 0.000 0.907 13 Q HN 0.175 8.445 8.270 -0.000 0.000 0.418 14 K N -0.941 119.489 120.400 0.049 0.000 2.074 14 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 14 K C 1.882 178.419 176.600 -0.105 0.000 1.048 14 K CA 1.659 57.919 56.287 -0.045 0.000 0.926 14 K CB -0.290 32.141 32.500 -0.115 0.000 0.713 14 K HN 0.227 8.477 8.250 -0.000 0.000 0.444 15 F N -0.841 119.123 119.950 0.024 0.000 2.259 15 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 15 F C 2.242 178.074 175.800 0.054 0.000 1.088 15 F CA 0.803 58.814 58.000 0.019 0.000 1.358 15 F CB -0.302 38.695 39.000 -0.005 0.000 1.040 15 F HN 0.048 8.348 8.300 -0.000 0.000 0.505 16 Y N 1.126 121.488 120.300 0.102 0.000 2.181 16 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 16 Y C 2.068 177.980 175.900 0.019 0.000 1.146 16 Y CA 1.799 59.931 58.100 0.055 0.000 1.164 16 Y CB -0.366 38.114 38.460 0.034 0.000 0.982 16 Y HN -0.027 8.253 8.280 -0.000 0.000 0.515 17 D N -0.260 120.204 120.400 0.107 0.000 2.110 17 D HA -0.086 4.552 4.640 -0.002 0.000 0.202 17 D C 2.283 178.546 176.300 -0.062 0.000 0.975 17 D CA 1.374 55.382 54.000 0.014 0.000 0.839 17 D CB -0.706 40.119 40.800 0.041 0.000 0.996 17 D HN 0.409 8.779 8.370 -0.000 0.000 0.464 18 A N 0.820 123.587 122.820 -0.088 0.000 2.019 18 A HA -0.200 4.118 4.320 -0.002 0.000 0.219 18 A C 1.978 179.514 177.584 -0.079 0.000 1.164 18 A CA 1.301 53.273 52.037 -0.109 0.000 0.644 18 A CB -0.556 18.329 19.000 -0.192 0.000 0.805 18 A HN 0.211 8.361 8.150 -0.000 0.000 0.449 19 Q N -1.259 118.504 119.800 -0.062 0.000 2.444 19 Q HA 0.021 4.360 4.340 -0.002 0.000 0.206 19 Q C -0.381 175.546 176.000 -0.122 0.000 0.948 19 Q CA 0.080 55.849 55.803 -0.056 0.000 0.946 19 Q CB 0.196 28.930 28.738 -0.006 0.000 1.027 19 Q HN 0.646 8.916 8.270 -0.000 0.000 0.513 20 N N -0.491 118.107 118.700 -0.169 0.000 2.754 20 N HA -0.183 4.555 4.740 -0.002 0.000 0.248 20 N C 0.382 175.707 175.510 -0.307 0.000 1.093 20 N CA 1.080 54.014 53.050 -0.194 0.000 0.699 20 N CB -1.609 36.812 38.487 -0.110 0.000 1.016 20 N HN 0.531 8.911 8.380 -0.000 0.000 0.552 21 G N -1.579 106.858 108.800 -0.604 0.000 2.155 21 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.257 21 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.257 21 G C -0.044 174.662 174.900 -0.323 0.000 0.983 21 G CA 0.921 45.547 45.100 -0.790 0.000 0.676 21 G HN 0.546 8.836 8.290 -0.000 0.000 0.528 22 K N -0.466 119.813 120.400 -0.201 0.000 2.221 22 K HA 0.526 4.845 4.320 -0.002 0.000 0.258 22 K C 0.556 177.136 176.600 -0.034 0.000 0.944 22 K CA -0.636 55.602 56.287 -0.082 0.000 0.823 22 K CB 2.120 34.581 32.500 -0.064 0.000 1.113 22 K HN 0.293 8.543 8.250 -0.000 0.000 0.431 23 C N 3.560 122.860 119.300 -0.001 0.000 2.596 23 C HA 0.009 4.468 4.460 -0.002 0.000 0.414 23 C C 1.790 176.789 174.990 0.014 0.000 1.396 23 C CA -0.344 58.686 59.018 0.020 0.000 1.698 23 C CB -0.651 27.106 27.740 0.027 0.000 2.572 23 C HN 0.817 9.047 8.230 -0.000 0.000 0.604 24 L N 5.665 126.903 121.223 0.025 0.000 2.551 24 L HA 0.134 4.473 4.340 -0.002 0.000 0.228 24 L C 1.414 178.293 176.870 0.015 0.000 1.153 24 L CA 1.412 56.266 54.840 0.023 0.000 0.851 24 L CB -0.611 41.473 42.059 0.041 0.000 0.959 24 L HN 0.797 9.027 8.230 -0.000 0.000 0.451 25 I N -2.446 118.132 120.570 0.013 0.000 3.341 25 I HA -0.121 4.048 4.170 -0.002 0.000 0.243 25 I C 2.201 178.320 176.117 0.003 0.000 1.094 25 I CA 0.756 62.060 61.300 0.007 0.000 1.507 25 I CB -0.293 37.713 38.000 0.009 0.000 1.441 25 I HN 0.266 8.476 8.210 -0.000 0.000 0.465 26 C N 0.068 119.371 119.300 0.005 0.000 2.481 26 C HA 0.124 4.583 4.460 -0.002 0.000 0.275 26 C C 1.444 176.434 174.990 0.000 0.000 1.419 26 C CA -0.340 58.679 59.018 0.002 0.000 1.773 26 C CB -0.221 27.523 27.740 0.006 0.000 1.862 26 C HN 0.694 8.924 8.230 -0.000 0.000 0.530 27 Q N -0.755 119.045 119.800 -0.000 0.000 2.305 27 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 27 Q C 0.014 176.010 176.000 -0.007 0.000 0.663 27 Q CA 1.374 57.173 55.803 -0.006 0.000 1.389 27 Q CB -1.319 27.413 28.738 -0.009 0.000 1.566 27 Q HN 0.730 9.000 8.270 -0.000 0.000 0.755 28 R N 1.452 121.952 120.500 0.000 0.000 2.827 28 R HA 0.149 4.488 4.340 -0.002 0.000 0.269 28 R C 0.464 176.767 176.300 0.005 0.000 1.048 28 R CA 0.117 56.219 56.100 0.004 0.000 1.173 28 R CB 0.119 30.426 30.300 0.012 0.000 1.070 28 R HN 0.234 8.504 8.270 -0.000 0.000 0.498 29 E N 1.533 121.739 120.200 0.010 0.000 2.324 29 E HA 0.046 4.395 4.350 -0.002 0.000 0.271 29 E C 0.244 176.873 176.600 0.048 0.000 1.028 29 E CA -0.117 56.292 56.400 0.016 0.000 0.890 29 E CB 0.514 30.229 29.700 0.025 0.000 1.004 29 E HN 0.236 8.596 8.360 -0.000 0.000 0.431 30 L N 2.482 123.747 121.223 0.070 0.000 2.435 30 L HA -0.047 4.291 4.340 -0.002 0.000 0.258 30 L C 0.907 177.879 176.870 0.170 0.000 1.257 30 L CA 0.279 55.205 54.840 0.143 0.000 0.823 30 L CB 0.041 42.249 42.059 0.249 0.000 1.111 30 L HN 0.607 8.837 8.230 -0.000 0.000 0.543 31 N N 0.130 118.925 118.700 0.158 0.000 2.458 31 N HA 0.108 4.847 4.740 -0.002 0.000 0.270 31 N C -1.847 173.724 175.510 0.101 0.000 1.102 31 N CA -1.321 51.791 53.050 0.104 0.000 0.967 31 N CB 1.293 39.819 38.487 0.064 0.000 1.078 31 N HN 0.250 8.630 8.380 -0.000 0.000 0.471 32 P HA -0.114 4.306 4.420 -0.000 0.000 0.220 32 P C -0.265 176.965 177.300 -0.116 0.000 1.148 32 P CA 0.910 64.017 63.100 0.013 0.000 0.803 32 P CB 0.069 31.799 31.700 0.051 0.000 0.782 33 D N 0.120 120.476 120.400 -0.074 0.000 2.429 33 D HA -0.022 4.616 4.640 -0.002 0.000 0.253 33 D C 1.374 177.588 176.300 -0.143 0.000 1.294 33 D CA 0.095 54.039 54.000 -0.094 0.000 1.063 33 D CB -0.008 40.769 40.800 -0.039 0.000 1.096 33 D HN -0.222 8.148 8.370 -0.000 0.000 0.516 34 V N 3.815 123.558 119.914 -0.285 0.000 2.236 34 V HA -0.337 3.782 4.120 -0.002 0.000 0.255 34 V C 2.360 178.374 176.094 -0.133 0.000 1.068 34 V CA 1.781 63.874 62.300 -0.346 0.000 1.044 34 V CB -0.419 31.126 31.823 -0.463 0.000 0.653 34 V HN 0.597 8.787 8.190 -0.000 0.000 0.448 35 Q N -0.515 119.233 119.800 -0.087 0.000 2.437 35 Q HA -0.017 4.322 4.340 -0.002 0.000 0.210 35 Q C 2.150 178.153 176.000 0.006 0.000 0.972 35 Q CA 1.322 57.107 55.803 -0.030 0.000 0.903 35 Q CB -0.497 28.234 28.738 -0.011 0.000 0.967 35 Q HN 0.720 8.990 8.270 -0.000 0.000 0.486 36 A N 1.129 123.950 122.820 0.003 0.000 2.235 36 A HA -0.023 4.296 4.320 -0.002 0.000 0.208 36 A C 0.667 178.286 177.584 0.057 0.000 1.172 36 A CA -0.034 52.023 52.037 0.032 0.000 0.786 36 A CB -0.053 18.962 19.000 0.024 0.000 0.804 36 A HN 0.206 8.356 8.150 -0.000 0.000 0.479 37 N N -0.030 118.704 118.700 0.057 0.000 2.495 37 N HA 0.102 4.841 4.740 -0.002 0.000 0.280 37 N C -0.734 174.840 175.510 0.106 0.000 1.168 37 N CA -0.364 52.740 53.050 0.092 0.000 0.978 37 N CB 0.387 38.937 38.487 0.105 0.000 1.191 37 N HN 0.420 8.800 8.380 -0.000 0.000 0.497 38 H N 1.544 120.636 119.070 0.037 0.000 2.800 38 H HA 0.080 4.635 4.556 -0.002 0.000 0.291 38 H C -0.553 174.776 175.328 0.001 0.000 1.076 38 H CA -0.596 55.477 56.048 0.041 0.000 1.452 38 H CB 0.714 30.505 29.762 0.049 0.000 1.461 38 H HN 0.234 8.514 8.280 -0.000 0.000 0.488 39 L N 6.705 127.660 121.223 -0.446 0.000 2.385 39 L HA 0.095 4.434 4.340 -0.002 0.000 0.285 39 L C -0.137 176.381 176.870 -0.587 0.000 1.125 39 L CA -0.063 54.495 54.840 -0.470 0.000 0.890 39 L CB -0.228 41.530 42.059 -0.501 0.000 1.251 39 L HN 0.678 8.908 8.230 -0.000 0.000 0.445 40 D N 4.091 124.234 120.400 -0.429 0.000 2.345 40 D HA 0.280 4.919 4.640 -0.002 0.000 0.247 40 D C -0.432 175.857 176.300 -0.018 0.000 1.108 40 D CA 0.055 53.952 54.000 -0.172 0.000 0.894 40 D CB 0.507 41.335 40.800 0.047 0.000 1.203 40 D HN 0.672 9.042 8.370 -0.000 0.000 0.430 41 H N 0.951 120.006 119.070 -0.026 0.000 2.985 41 H HA 0.310 4.865 4.556 -0.002 0.000 0.360 41 H C -1.474 173.857 175.328 0.005 0.000 1.221 41 H CA -1.039 55.009 56.048 -0.001 0.000 1.121 41 H CB 1.142 30.934 29.762 0.050 0.000 1.854 41 H HN 0.353 8.633 8.280 -0.000 0.000 0.551 42 D N 0.688 121.086 120.400 -0.004 0.000 2.365 42 D HA 0.090 4.729 4.640 -0.002 0.000 0.237 42 D C 0.464 176.789 176.300 0.043 0.000 1.190 42 D CA -0.041 53.925 54.000 -0.058 0.000 0.867 42 D CB 0.072 40.889 40.800 0.028 0.000 1.050 42 D HN 0.639 9.009 8.370 -0.000 0.000 0.491 43 H N 1.821 120.801 119.070 -0.151 0.000 2.546 43 H HA 0.003 4.557 4.556 -0.002 0.000 0.277 43 H C 0.461 175.783 175.328 -0.010 0.000 1.004 43 H CA -0.170 55.820 56.048 -0.096 0.000 1.231 43 H CB 0.560 30.251 29.762 -0.119 0.000 1.382 43 H HN 0.351 8.631 8.280 -0.000 0.000 0.580 44 E N 1.063 121.324 120.200 0.101 0.000 2.641 44 E HA -0.127 4.222 4.350 -0.002 0.000 0.272 44 E C 0.838 177.491 176.600 0.088 0.000 0.990 44 E CA 0.460 56.908 56.400 0.079 0.000 0.971 44 E CB 0.812 30.549 29.700 0.063 0.000 0.967 44 E HN 0.451 8.811 8.360 -0.000 0.000 0.464 45 L N 1.847 123.110 121.223 0.067 0.000 2.701 45 L HA 0.150 4.489 4.340 -0.002 0.000 0.238 45 L C 0.606 177.505 176.870 0.048 0.000 1.106 45 L CA 0.065 54.940 54.840 0.058 0.000 0.898 45 L CB 0.201 42.286 42.059 0.044 0.000 1.188 45 L HN 0.284 8.514 8.230 -0.000 0.000 0.508 46 N N -0.404 118.324 118.700 0.047 0.000 2.629 46 N HA 0.591 5.330 4.740 -0.002 0.000 0.279 46 N C -0.117 175.419 175.510 0.044 0.000 1.344 46 N CA 0.350 53.424 53.050 0.040 0.000 0.789 46 N CB 2.279 40.786 38.487 0.034 0.000 1.508 46 N HN 0.027 8.407 8.380 -0.000 0.000 0.516 47 G N 0.630 109.454 108.800 0.039 0.000 2.760 47 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.246 47 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.246 47 G C -2.065 172.859 174.900 0.041 0.000 1.359 47 G CA -0.492 44.631 45.100 0.039 0.000 0.861 47 G HN 0.453 8.743 8.290 -0.000 0.000 0.541 48 P HA 0.102 4.522 4.420 -0.000 0.000 0.227 48 P C 1.349 178.677 177.300 0.047 0.000 1.161 48 P CA 1.157 64.281 63.100 0.040 0.000 0.788 48 P CB 0.039 31.760 31.700 0.036 0.000 0.822 49 K N 0.025 120.456 120.400 0.050 0.000 2.366 49 K HA 0.204 4.523 4.320 -0.002 0.000 0.198 49 K C 1.046 177.688 176.600 0.069 0.000 1.044 49 K CA 0.061 56.383 56.287 0.057 0.000 0.973 49 K CB -0.239 32.294 32.500 0.054 0.000 0.767 49 K HN 0.026 8.276 8.250 -0.000 0.000 0.475 50 A N 1.301 124.162 122.820 0.068 0.000 2.561 50 A HA 0.300 4.619 4.320 -0.002 0.000 0.251 50 A C 1.309 178.954 177.584 0.103 0.000 1.062 50 A CA 0.826 52.913 52.037 0.082 0.000 0.761 50 A CB -0.764 18.277 19.000 0.067 0.000 0.986 50 A HN 0.549 8.699 8.150 -0.000 0.000 0.510 51 G N 1.989 110.883 108.800 0.156 0.000 2.184 51 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 51 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 51 G C 0.285 175.283 174.900 0.164 0.000 0.975 51 G CA 0.629 45.846 45.100 0.195 0.000 0.642 51 G HN 0.772 9.062 8.290 -0.000 0.000 0.536 52 K N 1.112 121.593 120.400 0.135 0.000 2.322 52 K HA 0.456 4.775 4.320 -0.002 0.000 0.283 52 K C 1.080 177.748 176.600 0.114 0.000 1.042 52 K CA 0.016 56.364 56.287 0.102 0.000 0.958 52 K CB 1.928 34.478 32.500 0.083 0.000 0.984 52 K HN 0.791 9.041 8.250 -0.000 0.000 0.473 53 V N 1.090 121.043 119.914 0.065 0.000 2.740 53 V HA 0.150 4.268 4.120 -0.002 0.000 0.303 53 V C 0.920 176.970 176.094 -0.074 0.000 1.054 53 V CA -0.012 62.280 62.300 -0.013 0.000 1.106 53 V CB 0.611 32.348 31.823 -0.144 0.000 0.957 53 V HN 0.764 8.954 8.190 -0.000 0.000 0.486 54 R N 3.075 123.485 120.500 -0.150 0.000 2.257 54 R HA 0.560 4.899 4.340 -0.002 0.000 0.195 54 R C 0.789 176.978 176.300 -0.184 0.000 0.921 54 R CA 0.505 56.548 56.100 -0.095 0.000 1.069 54 R CB 1.011 31.295 30.300 -0.027 0.000 1.115 54 R HN 1.076 9.346 8.270 -0.000 0.000 0.571 55 G N 0.235 108.784 108.800 -0.417 0.000 2.328 55 G HA2 0.210 4.168 3.960 -0.002 0.000 0.299 55 G HA3 0.210 4.168 3.960 -0.002 0.000 0.299 55 G C -1.609 173.126 174.900 -0.275 0.000 1.435 55 G CA -1.041 43.846 45.100 -0.354 0.000 0.865 55 G HN -0.062 8.228 8.290 -0.000 0.000 0.601 56 L N -0.036 121.139 121.223 -0.080 0.000 2.417 56 L HA 0.685 5.024 4.340 -0.002 0.000 0.268 56 L C 0.132 177.022 176.870 0.033 0.000 1.158 56 L CA -0.408 54.418 54.840 -0.024 0.000 0.819 56 L CB 0.877 42.984 42.059 0.081 0.000 1.112 56 L HN 0.380 8.610 8.230 -0.000 0.000 0.458 57 L N 1.593 122.861 121.223 0.075 0.000 2.409 57 L HA 0.420 4.759 4.340 -0.002 0.000 0.262 57 L C -0.071 176.864 176.870 0.108 0.000 0.992 57 L CA -0.962 53.935 54.840 0.095 0.000 0.817 57 L CB 2.195 44.325 42.059 0.118 0.000 1.350 57 L HN 0.799 9.029 8.230 -0.000 0.000 0.411 58 C N -0.087 119.258 119.300 0.075 0.000 2.758 58 C HA 0.098 4.557 4.460 -0.002 0.000 0.371 58 C C 1.498 176.518 174.990 0.051 0.000 1.342 58 C CA -0.286 58.771 59.018 0.065 0.000 2.257 58 C CB -0.223 27.544 27.740 0.045 0.000 2.621 58 C HN 0.981 9.211 8.230 -0.000 0.000 0.730 59 N N -0.489 118.231 118.700 0.033 0.000 2.270 59 N HA -0.073 4.666 4.740 -0.002 0.000 0.181 59 N C 1.534 177.034 175.510 -0.016 0.000 1.016 59 N CA 0.605 53.653 53.050 -0.004 0.000 0.870 59 N CB -0.183 38.305 38.487 0.001 0.000 0.979 59 N HN 0.628 9.008 8.380 -0.000 0.000 0.431 60 L N 0.910 122.134 121.223 0.002 0.000 2.005 60 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 60 L C 2.284 179.154 176.870 0.001 0.000 1.072 60 L CA 1.455 56.295 54.840 0.001 0.000 0.744 60 L CB -0.491 41.573 42.059 0.008 0.000 0.895 60 L HN 0.248 8.478 8.230 -0.000 0.000 0.433 61 C N -0.808 118.497 119.300 0.008 0.000 2.429 61 C HA -0.155 4.303 4.460 -0.002 0.000 0.277 61 C C 2.649 177.643 174.990 0.007 0.000 1.262 61 C CA 1.214 60.239 59.018 0.011 0.000 1.733 61 C CB -1.294 26.458 27.740 0.019 0.000 2.010 61 C HN 0.678 8.908 8.230 -0.000 0.000 0.483 62 N N 0.896 119.594 118.700 -0.003 0.000 2.188 62 N HA -0.064 4.675 4.740 -0.002 0.000 0.184 62 N C 1.603 177.074 175.510 -0.064 0.000 1.018 62 N CA 1.671 54.697 53.050 -0.040 0.000 0.858 62 N CB -0.176 38.234 38.487 -0.129 0.000 0.989 62 N HN 0.441 8.821 8.380 -0.000 0.000 0.426 63 A N -0.021 122.769 122.820 -0.050 0.000 1.970 63 A HA 0.238 4.556 4.320 -0.002 0.000 0.216 63 A C 2.277 179.861 177.584 0.000 0.000 1.170 63 A CA 1.363 53.380 52.037 -0.033 0.000 0.645 63 A CB -0.958 18.024 19.000 -0.030 0.000 0.816 63 A HN 0.397 8.547 8.150 -0.000 0.000 0.447 64 A N -0.473 122.352 122.820 0.008 0.000 1.902 64 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 64 A C 2.079 179.691 177.584 0.046 0.000 1.181 64 A CA 1.785 53.837 52.037 0.025 0.000 0.623 64 A CB -0.370 18.639 19.000 0.016 0.000 0.818 64 A HN 0.454 8.604 8.150 -0.000 0.000 0.443 65 E N 0.099 120.323 120.200 0.041 0.000 2.107 65 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 65 E C 2.158 178.805 176.600 0.077 0.000 0.982 65 E CA 1.110 57.554 56.400 0.074 0.000 0.809 65 E CB -0.604 29.126 29.700 0.050 0.000 0.756 65 E HN 0.447 8.807 8.360 -0.000 0.000 0.459 66 G N 1.469 110.286 108.800 0.029 0.000 2.491 66 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 66 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 66 G C 1.596 176.552 174.900 0.092 0.000 1.180 66 G CA 0.845 45.964 45.100 0.031 0.000 0.774 66 G HN 0.233 8.523 8.290 -0.000 0.000 0.562 67 Q N -0.569 119.289 119.800 0.097 0.000 2.084 67 Q HA -0.046 4.292 4.340 -0.002 0.000 0.202 67 Q C 2.531 178.669 176.000 0.231 0.000 0.978 67 Q CA 1.374 57.267 55.803 0.151 0.000 0.844 67 Q CB -0.410 28.400 28.738 0.120 0.000 0.898 67 Q HN 0.498 8.768 8.270 -0.000 0.000 0.426 68 M N 0.457 120.188 119.600 0.218 0.000 2.117 68 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 68 M C 1.819 178.377 176.300 0.430 0.000 1.065 68 M CA 1.610 57.108 55.300 0.330 0.000 1.114 68 M CB -0.171 32.593 32.600 0.272 0.000 1.361 68 M HN -0.096 8.194 8.290 -0.000 0.000 0.408 69 K N -0.921 119.630 120.400 0.251 0.000 2.025 69 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 69 K C 2.263 178.934 176.600 0.119 0.000 1.049 69 K CA 1.816 58.095 56.287 -0.013 0.000 0.933 69 K CB -0.882 31.492 32.500 -0.210 0.000 0.714 69 K HN 0.601 8.851 8.250 -0.000 0.000 0.438 70 H N -0.262 118.852 119.070 0.074 0.000 2.353 70 H HA -0.159 4.396 4.556 -0.002 0.000 0.298 70 H C 1.636 177.011 175.328 0.079 0.000 1.103 70 H CA 2.110 58.199 56.048 0.067 0.000 1.293 70 H CB 0.312 30.112 29.762 0.064 0.000 1.372 70 H HN 0.052 8.332 8.280 -0.000 0.000 0.501 71 K N 0.155 120.624 120.400 0.114 0.000 2.062 71 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 71 K C 2.158 178.764 176.600 0.010 0.000 1.051 71 K CA 1.156 57.485 56.287 0.069 0.000 0.941 71 K CB -0.619 32.038 32.500 0.261 0.000 0.719 71 K HN 0.176 8.426 8.250 -0.000 0.000 0.440 72 F N 1.564 121.492 119.950 -0.038 0.000 2.095 72 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 72 F C 1.618 177.262 175.800 -0.260 0.000 1.104 72 F CA 1.645 59.486 58.000 -0.265 0.000 1.232 72 F CB -0.392 38.590 39.000 -0.030 0.000 0.987 72 F HN 0.124 8.424 8.300 -0.000 0.000 0.475 73 N N 0.546 119.153 118.700 -0.154 0.000 2.069 73 N HA -0.159 4.579 4.740 -0.002 0.000 0.191 73 N C 1.823 177.134 175.510 -0.332 0.000 1.031 73 N CA 1.311 54.215 53.050 -0.243 0.000 0.852 73 N CB -0.412 38.018 38.487 -0.095 0.000 1.018 73 N HN 0.285 8.665 8.380 -0.000 0.000 0.423 74 R N 0.596 120.895 120.500 -0.334 0.000 2.276 74 R HA 0.085 4.424 4.340 -0.002 0.000 0.203 74 R C 1.975 178.105 176.300 -0.284 0.000 1.017 74 R CA 0.457 56.380 56.100 -0.295 0.000 1.010 74 R CB -0.418 29.688 30.300 -0.324 0.000 0.900 74 R HN 0.375 8.645 8.270 -0.000 0.000 0.469 75 S N -0.506 114.973 115.700 -0.369 0.000 2.428 75 S HA -0.000 4.469 4.470 -0.002 0.000 0.230 75 S C 1.530 175.924 174.600 -0.343 0.000 1.014 75 S CA 0.864 58.852 58.200 -0.354 0.000 0.957 75 S CB 0.017 62.924 63.200 -0.489 0.000 0.784 75 S HN 0.432 8.742 8.310 -0.000 0.000 0.499 76 G N 0.941 109.497 108.800 -0.407 0.000 2.136 76 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.242 76 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.242 76 G C 0.500 175.183 174.900 -0.361 0.000 0.989 76 G CA 0.454 45.357 45.100 -0.329 0.000 0.682 76 G HN 0.501 8.791 8.290 -0.000 0.000 0.522 77 L N -0.783 120.109 121.223 -0.553 0.000 2.056 77 L HA -0.033 4.306 4.340 -0.002 0.000 0.207 77 L C 2.890 179.577 176.870 -0.305 0.000 1.078 77 L CA 2.040 56.608 54.840 -0.453 0.000 0.749 77 L CB -0.330 41.384 42.059 -0.576 0.000 0.901 77 L HN 0.292 8.522 8.230 -0.000 0.000 0.433 78 K N 0.770 120.900 120.400 -0.449 0.000 2.032 78 K HA -0.145 4.173 4.320 -0.002 0.000 0.209 78 K C 1.797 178.347 176.600 -0.083 0.000 1.048 78 K CA 1.706 57.907 56.287 -0.144 0.000 0.927 78 K CB -0.859 31.561 32.500 -0.133 0.000 0.712 78 K HN 0.232 8.482 8.250 -0.000 0.000 0.441 79 G N -0.289 108.433 108.800 -0.131 0.000 2.625 79 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.214 79 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.214 79 G C 0.757 175.615 174.900 -0.069 0.000 1.132 79 G CA 0.325 45.373 45.100 -0.086 0.000 0.782 79 G HN 0.493 8.783 8.290 -0.000 0.000 0.538 80 Q N -0.788 118.966 119.800 -0.076 0.000 2.188 80 Q HA 0.353 4.692 4.340 -0.002 0.000 0.212 80 Q C 1.480 177.468 176.000 -0.020 0.000 0.846 80 Q CA 0.172 55.944 55.803 -0.052 0.000 0.989 80 Q CB 0.862 29.558 28.738 -0.070 0.000 1.114 80 Q HN 0.374 8.644 8.270 -0.000 0.000 0.488 81 G N 0.273 109.074 108.800 0.001 0.000 2.175 81 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 81 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 81 G C 0.134 175.069 174.900 0.059 0.000 0.982 81 G CA 0.014 45.130 45.100 0.028 0.000 0.641 81 G HN 0.233 8.523 8.290 -0.000 0.000 0.527 82 V N 2.134 122.091 119.914 0.072 0.000 2.370 82 V HA 0.508 4.627 4.120 -0.002 0.000 0.279 82 V C -0.315 175.944 176.094 0.276 0.000 1.029 82 V CA -1.042 61.344 62.300 0.144 0.000 0.870 82 V CB 1.593 33.488 31.823 0.120 0.000 0.984 82 V HN 0.236 8.426 8.190 -0.000 0.000 0.451 83 D N 2.129 122.680 120.400 0.252 0.000 2.253 83 D HA 0.174 4.813 4.640 -0.002 0.000 0.249 83 D C 0.631 176.981 176.300 0.083 0.000 1.049 83 D CA -0.443 53.708 54.000 0.253 0.000 0.929 83 D CB 1.366 42.246 40.800 0.134 0.000 1.176 83 D HN 0.499 8.869 8.370 -0.000 0.000 0.437 84 Y N 1.233 121.231 120.300 -0.502 0.000 2.062 84 Y HA -0.269 4.280 4.550 -0.002 0.000 0.276 84 Y C 1.912 177.655 175.900 -0.262 0.000 1.189 84 Y CA 1.856 59.413 58.100 -0.906 0.000 1.130 84 Y CB -0.408 37.532 38.460 -0.866 0.000 0.959 84 Y HN 0.360 8.640 8.280 -0.000 0.000 0.499 85 L N -0.537 120.576 121.223 -0.183 0.000 2.240 85 L HA -0.113 4.226 4.340 -0.002 0.000 0.211 85 L C 2.249 179.064 176.870 -0.092 0.000 1.106 85 L CA 1.098 55.813 54.840 -0.208 0.000 0.793 85 L CB -0.606 41.385 42.059 -0.113 0.000 0.927 85 L HN 0.203 8.433 8.230 -0.000 0.000 0.446 86 E N -0.172 120.029 120.200 0.002 0.000 2.033 86 E HA -0.293 4.055 4.350 -0.002 0.000 0.199 86 E C 1.850 178.519 176.600 0.115 0.000 1.011 86 E CA 1.866 58.303 56.400 0.062 0.000 0.815 86 E CB -0.359 29.407 29.700 0.110 0.000 0.755 86 E HN 0.440 8.800 8.360 -0.000 0.000 0.451 87 W N 1.786 123.056 121.300 -0.050 0.000 2.290 87 W HA -0.255 4.404 4.660 -0.001 0.000 0.328 87 W C 1.998 178.457 176.519 -0.100 0.000 1.272 87 W CA 1.743 59.072 57.345 -0.027 0.000 1.262 87 W CB -0.724 28.773 29.460 0.060 0.000 1.151 87 W HN 0.011 8.191 8.180 -0.000 0.000 0.473 88 L N -0.092 121.005 121.223 -0.210 0.000 2.083 88 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 88 L C 2.444 179.176 176.870 -0.230 0.000 1.083 88 L CA 1.846 56.465 54.840 -0.369 0.000 0.752 88 L CB -1.034 40.759 42.059 -0.443 0.000 0.899 88 L HN 0.066 8.296 8.230 -0.000 0.000 0.433 89 E N 0.139 120.255 120.200 -0.140 0.000 2.085 89 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 89 E C 1.894 178.465 176.600 -0.049 0.000 0.994 89 E CA 1.182 57.534 56.400 -0.080 0.000 0.801 89 E CB -0.164 29.510 29.700 -0.042 0.000 0.743 89 E HN 0.509 8.869 8.360 -0.000 0.000 0.453 90 N N 0.951 119.632 118.700 -0.032 0.000 2.244 90 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 90 N C 1.869 177.364 175.510 -0.025 0.000 1.016 90 N CA 0.536 53.588 53.050 0.004 0.000 0.866 90 N CB -0.265 38.253 38.487 0.053 0.000 0.980 90 N HN 0.112 8.492 8.380 -0.000 0.000 0.430 91 L N 0.524 121.654 121.223 -0.155 0.000 2.083 91 L HA -0.016 4.322 4.340 -0.002 0.000 0.209 91 L C 1.909 178.757 176.870 -0.037 0.000 1.083 91 L CA 1.193 55.932 54.840 -0.169 0.000 0.752 91 L CB -0.636 41.187 42.059 -0.394 0.000 0.899 91 L HN 0.046 8.276 8.230 -0.000 0.000 0.433 92 L N -0.618 120.567 121.223 -0.063 0.000 2.023 92 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 92 L C 2.727 179.603 176.870 0.011 0.000 1.073 92 L CA 2.416 57.237 54.840 -0.031 0.000 0.745 92 L CB -1.110 40.916 42.059 -0.054 0.000 0.900 92 L HN 0.617 8.847 8.230 -0.000 0.000 0.435 93 T N -2.896 111.672 114.554 0.023 0.000 2.720 93 T HA -0.332 4.017 4.350 -0.002 0.000 0.268 93 T C 1.964 176.716 174.700 0.087 0.000 1.037 93 T CA 1.730 63.854 62.100 0.040 0.000 1.144 93 T CB -1.174 67.721 68.868 0.045 0.000 0.864 93 T HN 0.451 8.691 8.240 -0.000 0.000 0.444 94 Y N 2.184 122.480 120.300 -0.007 0.000 2.081 94 Y HA -0.029 4.520 4.550 -0.002 0.000 0.280 94 Y C 2.140 178.068 175.900 0.048 0.000 1.163 94 Y CA 1.419 59.526 58.100 0.013 0.000 1.135 94 Y CB -0.573 37.878 38.460 -0.015 0.000 0.970 94 Y HN 0.197 8.477 8.280 -0.000 0.000 0.498 95 L N 0.166 121.387 121.223 -0.002 0.000 2.362 95 L HA -0.149 4.190 4.340 -0.002 0.000 0.219 95 L C 2.210 179.066 176.870 -0.024 0.000 1.134 95 L CA 1.294 56.096 54.840 -0.063 0.000 0.807 95 L CB -0.357 41.715 42.059 0.020 0.000 0.927 95 L HN 0.198 8.428 8.230 -0.000 0.000 0.447 96 K N -0.310 120.074 120.400 -0.027 0.000 2.367 96 K HA 0.036 4.355 4.320 -0.002 0.000 0.194 96 K C 1.054 177.617 176.600 -0.063 0.000 1.027 96 K CA -0.056 56.205 56.287 -0.042 0.000 1.075 96 K CB 0.427 32.910 32.500 -0.028 0.000 0.845 96 K HN 0.262 8.512 8.250 -0.000 0.000 0.529 97 S N 0.280 115.956 115.700 -0.041 0.000 2.608 97 S HA 0.039 4.508 4.470 -0.002 0.000 0.261 97 S C -0.104 174.419 174.600 -0.128 0.000 1.314 97 S CA -0.816 57.363 58.200 -0.035 0.000 0.992 97 S CB 1.047 64.261 63.200 0.022 0.000 0.935 97 S HN 0.041 8.351 8.310 -0.000 0.000 0.564 98 D N 0.847 121.175 120.400 -0.121 0.000 2.313 98 D HA 0.279 4.918 4.640 -0.002 0.000 0.239 98 D C -0.562 175.661 176.300 -0.130 0.000 1.142 98 D CA -0.521 53.345 54.000 -0.223 0.000 0.847 98 D CB 0.361 41.080 40.800 -0.135 0.000 1.082 98 D HN 0.688 9.058 8.370 -0.000 0.000 0.480 99 Y N 0.312 120.565 120.300 -0.078 0.000 2.768 99 Y HA 0.195 4.744 4.550 -0.002 0.000 0.249 99 Y C 1.461 177.322 175.900 -0.065 0.000 1.146 99 Y CA -0.369 57.688 58.100 -0.073 0.000 1.171 99 Y CB -0.672 37.730 38.460 -0.095 0.000 1.249 99 Y HN 0.166 8.446 8.280 -0.000 0.000 0.567 100 T N -3.271 111.204 114.554 -0.133 0.000 2.995 100 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 100 T C 1.380 176.063 174.700 -0.029 0.000 1.091 100 T CA 1.107 63.152 62.100 -0.091 0.000 1.128 100 T CB -0.035 68.752 68.868 -0.134 0.000 0.891 100 T HN 0.281 8.521 8.240 -0.000 0.000 0.492 101 Q N 0.979 120.772 119.800 -0.011 0.000 2.389 101 Q HA 0.226 4.565 4.340 -0.002 0.000 0.204 101 Q C 0.399 176.407 176.000 0.012 0.000 0.944 101 Q CA 0.237 56.038 55.803 -0.003 0.000 0.908 101 Q CB -0.280 28.458 28.738 -0.001 0.000 1.002 101 Q HN 0.541 8.811 8.270 -0.000 0.000 0.493 102 N N 1.217 119.940 118.700 0.038 0.000 2.294 102 N HA 0.050 4.789 4.740 -0.002 0.000 0.248 102 N C 0.263 175.782 175.510 0.014 0.000 1.300 102 N CA -0.101 52.973 53.050 0.039 0.000 0.925 102 N CB 0.335 38.866 38.487 0.074 0.000 1.188 102 N HN 0.019 8.399 8.380 -0.000 0.000 0.512 103 N N -0.034 118.671 118.700 0.008 0.000 2.408 103 N HA 0.307 5.046 4.740 -0.002 0.000 0.260 103 N C -0.310 175.192 175.510 -0.015 0.000 1.242 103 N CA -0.121 52.924 53.050 -0.007 0.000 0.959 103 N CB 0.698 39.182 38.487 -0.005 0.000 1.201 103 N HN 0.351 8.731 8.380 -0.000 0.000 0.511 104 I N 0.722 121.276 120.570 -0.027 0.000 2.336 104 I HA 0.088 4.256 4.170 -0.002 0.000 0.292 104 I C 0.887 177.033 176.117 0.048 0.000 0.991 104 I CA -0.607 60.669 61.300 -0.040 0.000 1.227 104 I CB 0.955 38.885 38.000 -0.118 0.000 1.366 104 I HN 0.347 8.557 8.210 -0.000 0.000 0.466 105 H N 8.429 127.492 119.070 -0.011 0.000 2.852 105 H HA 0.106 4.661 4.556 -0.002 0.000 0.362 105 H C -1.740 173.635 175.328 0.078 0.000 1.122 105 H CA -0.996 55.072 56.048 0.033 0.000 1.419 105 H CB 1.596 31.383 29.762 0.042 0.000 1.401 105 H HN 0.353 8.633 8.280 -0.000 0.000 0.609 106 P HA -0.056 4.364 4.420 -0.000 0.000 0.229 106 P C 0.758 178.196 177.300 0.229 0.000 1.160 106 P CA 0.660 63.794 63.100 0.056 0.000 0.777 106 P CB 0.397 32.053 31.700 -0.073 0.000 0.814 107 N N -0.888 118.117 118.700 0.509 0.000 2.453 107 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 107 N C 1.283 176.949 175.510 0.261 0.000 1.041 107 N CA 0.376 53.622 53.050 0.325 0.000 0.900 107 N CB -0.995 37.650 38.487 0.263 0.000 0.961 107 N HN 0.090 8.470 8.380 -0.000 0.000 0.443 108 F N 1.450 121.488 119.950 0.146 0.000 2.095 108 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 108 F C 2.065 177.919 175.800 0.090 0.000 1.104 108 F CA 1.042 59.102 58.000 0.100 0.000 1.232 108 F CB -0.403 38.653 39.000 0.093 0.000 0.987 108 F HN -0.182 8.118 8.300 -0.000 0.000 0.475 109 V N -0.012 119.964 119.914 0.103 0.000 2.295 109 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 109 V C 2.713 178.791 176.094 -0.027 0.000 1.049 109 V CA 1.994 64.290 62.300 -0.007 0.000 1.024 109 V CB -1.649 30.195 31.823 0.036 0.000 0.648 109 V HN 0.519 8.709 8.190 -0.000 0.000 0.447 110 G N -0.535 108.273 108.800 0.013 0.000 2.403 110 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 110 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 110 G C 1.195 176.099 174.900 0.008 0.000 1.154 110 G CA 0.898 46.013 45.100 0.024 0.000 0.784 110 G HN 0.506 8.796 8.290 -0.000 0.000 0.538 111 D N 0.535 120.923 120.400 -0.019 0.000 2.097 111 D HA -0.050 4.589 4.640 -0.002 0.000 0.197 111 D C 2.314 178.561 176.300 -0.089 0.000 0.984 111 D CA 0.947 54.922 54.000 -0.041 0.000 0.826 111 D CB -0.177 40.606 40.800 -0.029 0.000 0.973 111 D HN 0.142 8.512 8.370 -0.000 0.000 0.460 112 K N 0.628 120.890 120.400 -0.231 0.000 2.103 112 K HA -0.025 4.294 4.320 -0.002 0.000 0.207 112 K C 1.934 178.578 176.600 0.073 0.000 1.048 112 K CA 0.978 57.162 56.287 -0.173 0.000 0.930 112 K CB -0.192 32.066 32.500 -0.404 0.000 0.716 112 K HN -0.055 8.195 8.250 -0.000 0.000 0.444 113 S N 0.250 116.022 115.700 0.120 0.000 2.428 113 S HA -0.029 4.440 4.470 -0.002 0.000 0.230 113 S C 1.491 176.157 174.600 0.110 0.000 1.014 113 S CA 0.919 59.229 58.200 0.184 0.000 0.957 113 S CB -0.070 63.239 63.200 0.182 0.000 0.784 113 S HN 0.321 8.631 8.310 -0.000 0.000 0.499 114 K N 1.294 121.728 120.400 0.056 0.000 2.103 114 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 114 K C 2.250 178.860 176.600 0.016 0.000 1.052 114 K CA 0.915 57.224 56.287 0.036 0.000 0.945 114 K CB -0.057 32.456 32.500 0.021 0.000 0.722 114 K HN 0.443 8.693 8.250 -0.000 0.000 0.443 115 E N 0.849 121.052 120.200 0.004 0.000 2.031 115 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 115 E C 1.869 178.447 176.600 -0.036 0.000 0.994 115 E CA 1.100 57.489 56.400 -0.019 0.000 0.800 115 E CB -0.157 29.530 29.700 -0.021 0.000 0.752 115 E HN 0.240 8.600 8.360 -0.000 0.000 0.447 116 F N 1.879 121.673 119.950 -0.260 0.000 2.161 116 F HA -0.224 4.302 4.527 -0.002 0.000 0.300 116 F C 2.537 178.178 175.800 -0.264 0.000 1.089 116 F CA 1.974 59.722 58.000 -0.421 0.000 1.282 116 F CB -0.419 38.017 39.000 -0.939 0.000 1.010 116 F HN 0.134 8.434 8.300 -0.000 0.000 0.485 117 S N 0.056 115.781 115.700 0.041 0.000 2.469 117 S HA -0.197 4.272 4.470 -0.002 0.000 0.238 117 S C 1.967 176.503 174.600 -0.106 0.000 0.998 117 S CA 0.921 59.110 58.200 -0.018 0.000 0.957 117 S CB -0.725 62.500 63.200 0.043 0.000 0.764 117 S HN 0.538 8.848 8.310 -0.000 0.000 0.514 118 R N 0.341 120.772 120.500 -0.115 0.000 2.235 118 R HA 0.272 4.611 4.340 -0.002 0.000 0.213 118 R C 0.538 176.743 176.300 -0.157 0.000 1.059 118 R CA 0.268 56.301 56.100 -0.111 0.000 0.997 118 R CB -0.367 29.886 30.300 -0.079 0.000 0.884 118 R HN 0.446 8.716 8.270 -0.000 0.000 0.462 119 L N -0.606 120.465 121.223 -0.254 0.000 2.479 119 L HA 0.232 4.571 4.340 -0.002 0.000 0.248 119 L C 1.062 177.788 176.870 -0.240 0.000 1.205 119 L CA -0.507 54.164 54.840 -0.281 0.000 0.817 119 L CB 0.209 41.994 42.059 -0.457 0.000 1.162 119 L HN 0.065 8.295 8.230 -0.000 0.000 0.486 120 G N -0.734 107.942 108.800 -0.206 0.000 2.451 120 G HA2 0.198 4.157 3.960 -0.002 0.000 0.303 120 G HA3 0.198 4.157 3.960 -0.002 0.000 0.303 120 G C 0.494 175.284 174.900 -0.184 0.000 1.166 120 G CA -0.481 44.524 45.100 -0.157 0.000 0.884 120 G HN 0.758 9.048 8.290 -0.000 0.000 0.514 121 K N 0.150 120.471 120.400 -0.132 0.000 2.089 121 K HA -0.217 4.101 4.320 -0.002 0.000 0.210 121 K C 2.142 178.671 176.600 -0.119 0.000 1.048 121 K CA 2.237 58.455 56.287 -0.114 0.000 0.926 121 K CB -0.011 32.459 32.500 -0.049 0.000 0.714 121 K HN 0.570 8.820 8.250 -0.000 0.000 0.448 122 E N 0.645 120.787 120.200 -0.097 0.000 2.051 122 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 122 E C 1.845 178.371 176.600 -0.124 0.000 0.991 122 E CA 1.693 58.044 56.400 -0.082 0.000 0.799 122 E CB -0.055 29.610 29.700 -0.058 0.000 0.748 122 E HN 0.434 8.794 8.360 -0.000 0.000 0.449 123 E N 0.246 120.349 120.200 -0.162 0.000 2.077 123 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 123 E C 2.089 178.513 176.600 -0.293 0.000 0.989 123 E CA 1.312 57.591 56.400 -0.202 0.000 0.800 123 E CB -0.209 29.359 29.700 -0.219 0.000 0.746 123 E HN 0.325 8.685 8.360 -0.000 0.000 0.452 124 M N -0.038 119.316 119.600 -0.410 0.000 2.117 124 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 124 M C 2.417 178.587 176.300 -0.216 0.000 1.065 124 M CA 1.480 56.458 55.300 -0.537 0.000 1.114 124 M CB -0.365 31.861 32.600 -0.624 0.000 1.361 124 M HN 0.124 8.414 8.290 -0.000 0.000 0.408 125 M N 0.244 119.688 119.600 -0.260 0.000 2.159 125 M HA -0.137 4.341 4.480 -0.002 0.000 0.263 125 M C 2.530 178.582 176.300 -0.412 0.000 1.063 125 M CA 1.662 56.663 55.300 -0.498 0.000 1.110 125 M CB -0.527 31.929 32.600 -0.239 0.000 1.374 125 M HN 0.402 8.692 8.290 -0.000 0.000 0.411 126 A N 0.140 122.846 122.820 -0.189 0.000 1.858 126 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 126 A C 1.930 179.466 177.584 -0.080 0.000 1.190 126 A CA 2.139 54.114 52.037 -0.103 0.000 0.617 126 A CB -0.760 18.193 19.000 -0.080 0.000 0.827 126 A HN 0.453 8.603 8.150 -0.000 0.000 0.443 127 E N -0.428 119.733 120.200 -0.064 0.000 2.204 127 E HA -0.102 4.247 4.350 -0.002 0.000 0.195 127 E C 1.874 178.486 176.600 0.021 0.000 0.990 127 E CA 1.344 57.745 56.400 0.002 0.000 0.821 127 E CB -0.277 29.455 29.700 0.053 0.000 0.750 127 E HN 0.609 8.969 8.360 -0.000 0.000 0.477 128 M N -0.664 118.951 119.600 0.025 0.000 2.388 128 M HA 0.012 4.491 4.480 -0.002 0.000 0.265 128 M C 1.826 178.133 176.300 0.012 0.000 1.088 128 M CA 0.461 55.782 55.300 0.034 0.000 1.134 128 M CB 0.001 32.640 32.600 0.066 0.000 1.384 128 M HN 0.235 8.525 8.290 -0.000 0.000 0.447 129 L N 0.688 121.901 121.223 -0.017 0.000 2.131 129 L HA -0.095 4.243 4.340 -0.002 0.000 0.206 129 L C 2.093 178.988 176.870 0.042 0.000 1.087 129 L CA 1.792 56.696 54.840 0.107 0.000 0.767 129 L CB -0.415 41.723 42.059 0.131 0.000 0.917 129 L HN 0.249 8.479 8.230 -0.000 0.000 0.441 130 Q N -0.846 118.946 119.800 -0.013 0.000 2.488 130 Q HA -0.106 4.233 4.340 -0.002 0.000 0.211 130 Q C 1.531 177.487 176.000 -0.073 0.000 0.967 130 Q CA 0.698 56.484 55.803 -0.029 0.000 0.926 130 Q CB 0.120 28.839 28.738 -0.031 0.000 0.992 130 Q HN 0.418 8.688 8.270 -0.000 0.000 0.506 131 R N -1.078 119.329 120.500 -0.155 0.000 2.535 131 R HA 0.120 4.459 4.340 -0.002 0.000 0.323 131 R C 0.475 176.607 176.300 -0.280 0.000 0.979 131 R CA 0.471 56.368 56.100 -0.338 0.000 1.120 131 R CB 0.733 30.633 30.300 -0.667 0.000 1.306 131 R HN 0.250 8.520 8.270 -0.000 0.000 0.540 132 G N 1.180 109.955 108.800 -0.042 0.000 2.179 132 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.257 132 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.257 132 G C -0.185 174.913 174.900 0.330 0.000 1.010 132 G CA 0.281 45.456 45.100 0.125 0.000 0.736 132 G HN 0.157 8.447 8.290 -0.000 0.000 0.513 133 F N 0.598 120.609 119.950 0.101 0.000 2.371 133 F HA 0.502 5.028 4.527 -0.002 0.000 0.329 133 F C 0.892 176.809 175.800 0.194 0.000 1.107 133 F CA -1.837 56.224 58.000 0.101 0.000 1.137 133 F CB 0.744 39.783 39.000 0.065 0.000 1.214 133 F HN 0.019 8.319 8.300 -0.000 0.000 0.536 134 E N 2.059 122.452 120.200 0.322 0.000 2.200 134 E HA 0.225 4.574 4.350 -0.002 0.000 0.283 134 E C -1.295 175.495 176.600 0.317 0.000 1.015 134 E CA -0.319 56.224 56.400 0.237 0.000 0.819 134 E CB 1.387 31.144 29.700 0.095 0.000 1.081 134 E HN 0.501 8.861 8.360 -0.000 0.000 0.397 135 Y N -0.047 120.319 120.300 0.109 0.000 2.442 135 Y HA 0.440 4.989 4.550 -0.002 0.000 0.344 135 Y C -0.307 175.639 175.900 0.076 0.000 0.976 135 Y CA -1.472 56.692 58.100 0.107 0.000 1.040 135 Y CB 0.819 39.365 38.460 0.145 0.000 1.228 135 Y HN 0.128 8.408 8.280 -0.000 0.000 0.451 136 N N 2.747 121.509 118.700 0.103 0.000 2.520 136 N HA 0.030 4.769 4.740 -0.002 0.000 0.273 136 N C 0.446 176.006 175.510 0.084 0.000 1.155 136 N CA 0.001 53.063 53.050 0.020 0.000 0.967 136 N CB 1.474 39.984 38.487 0.038 0.000 1.092 136 N HN 0.996 9.376 8.380 -0.000 0.000 0.457 137 E N 0.712 120.914 120.200 0.002 0.000 2.385 137 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 137 E C 0.618 177.260 176.600 0.070 0.000 1.013 137 E CA 0.271 56.710 56.400 0.066 0.000 0.866 137 E CB 0.333 30.026 29.700 -0.011 0.000 0.832 137 E HN 0.423 8.783 8.360 -0.000 0.000 0.500 138 S N 1.002 116.729 115.700 0.045 0.000 2.522 138 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 138 S C 0.009 174.642 174.600 0.055 0.000 0.986 138 S CA 0.149 58.374 58.200 0.041 0.000 0.929 138 S CB 0.018 63.233 63.200 0.025 0.000 0.769 138 S HN 0.239 8.549 8.310 -0.000 0.000 0.529 139 D N 2.608 123.055 120.400 0.078 0.000 2.372 139 D HA 0.176 4.815 4.640 -0.002 0.000 0.243 139 D C 0.788 177.135 176.300 0.079 0.000 1.121 139 D CA 0.267 54.318 54.000 0.085 0.000 0.898 139 D CB 0.778 41.651 40.800 0.122 0.000 1.202 139 D HN 0.268 8.638 8.370 -0.000 0.000 0.428 140 T N -1.482 113.111 114.554 0.066 0.000 2.788 140 T HA 0.182 4.531 4.350 -0.002 0.000 0.287 140 T C 1.181 175.921 174.700 0.066 0.000 1.007 140 T CA -0.492 61.641 62.100 0.054 0.000 1.005 140 T CB 1.010 69.904 68.868 0.044 0.000 1.012 140 T HN 0.202 8.442 8.240 -0.000 0.000 0.530 141 K N 0.181 120.609 120.400 0.047 0.000 2.097 141 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 141 K C 2.586 179.236 176.600 0.083 0.000 1.050 141 K CA 1.545 57.861 56.287 0.048 0.000 0.938 141 K CB -0.710 31.791 32.500 0.001 0.000 0.718 141 K HN 0.659 8.909 8.250 -0.000 0.000 0.442 142 T N 2.044 116.636 114.554 0.064 0.000 2.635 142 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 142 T C 1.861 176.614 174.700 0.088 0.000 1.040 142 T CA 1.654 63.795 62.100 0.069 0.000 1.156 142 T CB -0.324 68.573 68.868 0.048 0.000 0.863 142 T HN 0.343 8.583 8.240 -0.000 0.000 0.430 143 Q N 0.452 120.302 119.800 0.084 0.000 2.224 143 Q HA 0.083 4.422 4.340 -0.002 0.000 0.203 143 Q C 2.320 178.402 176.000 0.135 0.000 0.970 143 Q CA 0.851 56.710 55.803 0.093 0.000 0.865 143 Q CB -0.375 28.412 28.738 0.081 0.000 0.922 143 Q HN 0.482 8.752 8.270 -0.000 0.000 0.445 144 L N -0.110 121.218 121.223 0.176 0.000 2.240 144 L HA -0.082 4.257 4.340 -0.002 0.000 0.211 144 L C 2.066 179.147 176.870 0.352 0.000 1.106 144 L CA 0.565 55.564 54.840 0.265 0.000 0.793 144 L CB -0.147 42.080 42.059 0.279 0.000 0.927 144 L HN 0.232 8.462 8.230 -0.000 0.000 0.446 145 I N -0.018 120.743 120.570 0.318 0.000 2.315 145 I HA -0.220 3.948 4.170 -0.002 0.000 0.248 145 I C 2.791 179.002 176.117 0.157 0.000 1.117 145 I CA 1.030 62.512 61.300 0.304 0.000 1.404 145 I CB -0.423 37.729 38.000 0.253 0.000 1.071 145 I HN 0.156 8.366 8.210 -0.000 0.000 0.419 146 A N -0.409 122.483 122.820 0.119 0.000 1.940 146 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 146 A C 2.485 180.088 177.584 0.032 0.000 1.176 146 A CA 2.319 54.395 52.037 0.064 0.000 0.631 146 A CB -0.690 18.344 19.000 0.056 0.000 0.814 146 A HN 0.365 8.515 8.150 -0.000 0.000 0.446 147 S N -2.253 113.483 115.700 0.059 0.000 2.470 147 S HA 0.016 4.485 4.470 -0.002 0.000 0.225 147 S C 1.529 176.096 174.600 -0.055 0.000 1.006 147 S CA 0.704 58.912 58.200 0.013 0.000 0.934 147 S CB -0.469 62.779 63.200 0.081 0.000 0.778 147 S HN 0.547 8.857 8.310 -0.000 0.000 0.517 148 F N 2.490 122.318 119.950 -0.202 0.000 2.113 148 F HA 0.081 4.607 4.527 -0.002 0.000 0.297 148 F C 2.115 177.769 175.800 -0.244 0.000 1.103 148 F CA 1.771 59.559 58.000 -0.352 0.000 1.248 148 F CB -0.383 37.975 39.000 -1.069 0.000 0.999 148 F HN 0.091 8.391 8.300 -0.000 0.000 0.475 149 K N 0.547 120.854 120.400 -0.155 0.000 2.032 149 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 149 K C 2.396 178.863 176.600 -0.222 0.000 1.048 149 K CA 1.861 58.058 56.287 -0.150 0.000 0.927 149 K CB -0.295 32.193 32.500 -0.020 0.000 0.712 149 K HN 0.220 8.470 8.250 -0.000 0.000 0.441 150 K N 0.403 120.680 120.400 -0.204 0.000 2.025 150 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 150 K C 2.164 178.567 176.600 -0.327 0.000 1.049 150 K CA 1.695 57.858 56.287 -0.207 0.000 0.933 150 K CB 0.022 32.431 32.500 -0.150 0.000 0.714 150 K HN 0.266 8.516 8.250 -0.000 0.000 0.438 151 Q N 0.500 119.988 119.800 -0.519 0.000 2.124 151 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 151 Q C 2.133 177.605 176.000 -0.880 0.000 0.977 151 Q CA 1.130 56.409 55.803 -0.872 0.000 0.850 151 Q CB -0.124 27.725 28.738 -1.481 0.000 0.901 151 Q HN 0.221 8.492 8.270 -0.000 0.000 0.429 152 L N 1.163 121.957 121.223 -0.715 0.000 1.994 152 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 152 L C 2.387 179.149 176.870 -0.180 0.000 1.071 152 L CA 1.895 56.526 54.840 -0.348 0.000 0.745 152 L CB -0.479 41.286 42.059 -0.490 0.000 0.892 152 L HN 0.050 8.280 8.230 -0.000 0.000 0.431 153 R N -0.311 120.082 120.500 -0.179 0.000 2.105 153 R HA -0.224 4.114 4.340 -0.002 0.000 0.239 153 R C 2.443 178.691 176.300 -0.087 0.000 1.135 153 R CA 1.859 57.905 56.100 -0.090 0.000 0.967 153 R CB -0.305 29.944 30.300 -0.086 0.000 0.861 153 R HN 0.465 8.735 8.270 -0.000 0.000 0.442 154 K N 0.214 120.527 120.400 -0.144 0.000 2.103 154 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 154 K C 1.928 178.480 176.600 -0.080 0.000 1.052 154 K CA 1.664 57.880 56.287 -0.117 0.000 0.945 154 K CB -0.064 32.344 32.500 -0.152 0.000 0.722 154 K HN 0.282 8.532 8.250 -0.000 0.000 0.443 155 S N 0.254 115.909 115.700 -0.075 0.000 2.461 155 S HA -0.019 4.450 4.470 -0.002 0.000 0.228 155 S C 1.749 176.366 174.600 0.030 0.000 1.005 155 S CA 0.422 58.627 58.200 0.008 0.000 0.942 155 S CB -0.131 63.133 63.200 0.106 0.000 0.776 155 S HN 0.345 8.655 8.310 -0.000 0.000 0.514 156 L N 0.007 121.244 121.223 0.024 0.000 2.585 156 L HA 0.262 4.601 4.340 -0.002 0.000 0.226 156 L C 0.789 177.667 176.870 0.013 0.000 1.113 156 L CA -0.232 54.629 54.840 0.034 0.000 0.876 156 L CB -0.101 42.001 42.059 0.072 0.000 1.072 156 L HN 0.060 8.290 8.230 -0.000 0.000 0.468 157 K N 0.000 120.399 120.400 -0.001 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 157 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 157 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 157 K HN 0.000 8.250 8.250 -0.000 0.000 0.543