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 2kw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVYKPEDVP NVQLADSTRL VTDEAGLLSN AQEEVMNGRL RAIRSSHAVE DATA SEQUENCE FAVVTLPSIG DAPLEDFTLK LARQWGVGNE KNNNGLLLVL VLDQRRVRFE DATA SEQUENCE TGYGLEGYLP DGLLSRIIHD RMIPHFRSGN YAEGLSEGVL AVQQVLDGSL DATA SEQUENCE EHHHHHH 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N 5.473 126.016 120.500 0.072 0.000 2.343 2 R HA 0.315 4.685 4.340 0.050 0.000 0.320 2 R C -1.792 174.617 176.300 0.182 0.000 0.956 2 R CA -0.830 55.335 56.100 0.110 0.000 0.836 2 R CB 1.769 32.166 30.300 0.162 0.000 1.151 2 R HN 0.169 8.484 8.270 0.074 0.000 0.450 3 V N 6.655 126.620 119.914 0.085 0.000 2.521 3 V HA -0.300 4.038 4.120 0.123 -0.145 0.286 3 V C -0.687 175.467 176.094 0.100 0.000 1.034 3 V CA 0.782 63.140 62.300 0.098 0.000 1.045 3 V CB 0.174 32.019 31.823 0.037 0.000 0.974 3 V HN 0.299 8.508 8.190 0.033 0.000 0.480 4 Y N 8.386 128.699 120.300 0.022 0.000 2.409 4 Y HA 0.202 4.803 4.550 0.086 0.000 0.339 4 Y C -1.332 174.707 175.900 0.231 0.000 1.033 4 Y CA -1.284 56.873 58.100 0.094 0.000 1.094 4 Y CB 3.347 41.858 38.460 0.084 0.000 1.210 4 Y HN 0.779 9.131 8.280 0.298 0.107 0.456 5 K N 1.255 121.864 120.400 0.348 0.000 2.346 5 K HA 0.496 5.219 4.320 0.671 0.000 0.238 5 K C -0.872 175.796 176.600 0.114 0.000 1.039 5 K CA -2.942 53.545 56.287 0.334 0.000 0.861 5 K CB 0.870 33.441 32.500 0.118 0.000 1.278 5 K HN -0.178 8.415 8.250 0.191 -0.228 0.460 6 P HA -0.273 3.745 4.420 -0.670 0.000 0.216 6 P C 0.536 177.775 177.300 -0.103 0.000 1.157 6 P CA 2.765 65.603 63.100 -0.438 0.000 0.880 6 P CB 0.000 31.418 31.700 -0.471 0.000 0.791 7 E N -6.728 113.451 120.200 -0.034 0.000 2.463 7 E HA -0.072 4.330 4.350 0.087 0.000 0.191 7 E C -0.024 176.617 176.600 0.067 0.000 1.083 7 E CA 0.115 56.539 56.400 0.041 0.000 0.872 7 E CB -1.964 27.747 29.700 0.020 0.000 0.966 7 E HN 0.259 8.582 8.360 -0.063 0.000 0.491 8 D N -1.557 118.898 120.400 0.091 0.000 2.367 8 D HA 0.101 4.756 4.640 0.025 0.000 0.207 8 D C 0.059 176.510 176.300 0.253 0.000 1.034 8 D CA 1.633 55.685 54.000 0.086 0.000 0.861 8 D CB 1.316 42.090 40.800 -0.042 0.000 0.943 8 D HN -0.052 8.163 8.370 0.094 0.211 0.515 9 V N 1.623 121.723 119.914 0.309 0.000 2.461 9 V HA 0.137 4.496 4.120 0.400 0.000 0.275 9 V C -1.981 174.333 176.094 0.367 0.000 1.047 9 V CA -2.739 59.784 62.300 0.372 0.000 0.955 9 V CB 0.562 32.600 31.823 0.359 0.000 0.988 9 V HN -0.866 7.322 8.190 0.242 0.147 0.471 10 P HA -0.019 4.475 4.420 0.124 0.000 0.261 10 P C -1.194 176.157 177.300 0.086 0.000 1.203 10 P CA -0.145 63.049 63.100 0.158 0.000 0.767 10 P CB 0.432 32.185 31.700 0.088 0.000 0.785 11 N N 4.771 123.451 118.700 -0.033 0.000 2.598 11 N HA -0.194 3.894 4.740 -1.086 0.000 0.300 11 N C 1.463 176.524 175.510 -0.748 0.000 1.224 11 N CA -0.145 52.566 53.050 -0.566 0.000 1.125 11 N CB -1.173 37.132 38.487 -0.303 0.000 1.468 11 N HN 0.330 8.737 8.380 0.046 0.000 0.504 12 V N -0.167 119.199 119.914 -0.912 0.000 2.407 12 V HA -0.269 3.774 4.120 -0.338 -0.126 0.248 12 V C 1.123 176.906 176.094 -0.520 0.000 1.055 12 V CA 2.949 64.921 62.300 -0.548 0.000 1.049 12 V CB 0.211 31.816 31.823 -0.365 0.000 0.662 12 V HN -0.004 7.484 8.190 -1.124 0.028 0.455 13 Q N -4.098 115.246 119.800 -0.759 0.000 2.515 13 Q HA -0.210 4.001 4.340 -0.214 0.000 0.214 13 Q C 0.694 176.530 176.000 -0.273 0.000 0.971 13 Q CA 1.128 56.712 55.803 -0.366 0.000 0.952 13 Q CB -1.538 27.099 28.738 -0.168 0.000 0.999 13 Q HN 0.214 7.638 8.270 -1.410 0.000 0.524 14 L N -3.729 117.288 121.223 -0.344 0.000 2.416 14 L HA 0.050 4.312 4.340 -0.131 0.000 0.216 14 L C 0.036 176.827 176.870 -0.133 0.000 1.098 14 L CA 1.072 55.796 54.840 -0.194 0.000 0.840 14 L CB 0.772 42.713 42.059 -0.196 0.000 0.981 14 L HN -0.611 7.107 8.230 -0.498 0.213 0.462 15 A N -2.125 120.604 122.820 -0.152 0.000 1.786 15 A HA 0.061 4.336 4.320 -0.074 0.000 0.208 15 A C -0.472 177.057 177.584 -0.091 0.000 1.787 15 A CA 0.735 52.712 52.037 -0.100 0.000 1.125 15 A CB 1.733 20.679 19.000 -0.090 0.000 1.082 15 A HN -0.160 7.739 8.150 -0.214 0.122 0.534 16 D N 2.211 122.541 120.400 -0.117 0.000 2.545 16 D HA 0.101 4.703 4.640 -0.065 0.000 0.227 16 D C -0.307 175.944 176.300 -0.082 0.000 1.150 16 D CA 0.702 54.647 54.000 -0.091 0.000 1.046 16 D CB -1.112 39.629 40.800 -0.097 0.000 1.098 16 D HN -0.115 8.163 8.370 -0.155 0.000 0.502 17 S N -0.808 114.861 115.700 -0.052 0.000 2.524 17 S HA -0.050 4.405 4.470 -0.026 0.000 0.216 17 S C 0.510 175.110 174.600 -0.000 0.000 0.987 17 S CA 2.145 60.332 58.200 -0.022 0.000 0.909 17 S CB 0.539 63.734 63.200 -0.007 0.000 0.781 17 S HN -0.143 8.105 8.310 -0.046 0.034 0.521 18 T N -5.410 109.138 114.554 -0.009 0.000 3.040 18 T HA -0.024 4.332 4.350 0.011 0.000 0.250 18 T C -0.123 174.574 174.700 -0.006 0.000 1.058 18 T CA 0.227 62.327 62.100 -0.001 0.000 0.988 18 T CB 1.116 69.980 68.868 -0.006 0.000 0.993 18 T HN -0.024 8.157 8.240 -0.021 0.046 0.519 19 R N -0.113 120.377 120.500 -0.017 0.000 2.072 19 R HA -0.075 4.255 4.340 -0.017 0.000 0.214 19 R C -0.678 175.610 176.300 -0.019 0.000 1.168 19 R CA 1.593 57.681 56.100 -0.020 0.000 1.020 19 R CB 0.661 30.943 30.300 -0.030 0.000 0.914 19 R HN -0.474 7.738 8.270 -0.025 0.044 0.449 20 L N -7.354 113.857 121.223 -0.020 0.000 5.134 20 L HA -0.360 3.983 4.340 0.006 0.000 0.407 20 L C -0.796 176.076 176.870 0.002 0.000 0.869 20 L CA 1.825 56.666 54.840 0.002 0.000 1.827 20 L CB -1.468 40.603 42.059 0.021 0.000 1.501 20 L HN -0.624 7.584 8.230 -0.036 0.000 0.610 21 V N -0.998 118.905 119.914 -0.019 0.000 2.607 21 V HA 0.164 4.399 4.120 -0.024 -0.129 0.289 21 V C -0.275 175.826 176.094 0.011 0.000 1.053 21 V CA 0.247 62.537 62.300 -0.016 0.000 0.996 21 V CB 0.610 32.414 31.823 -0.032 0.000 0.995 21 V HN -0.584 7.454 8.190 -0.026 0.136 0.476 22 T N 7.128 121.702 114.554 0.034 0.000 3.187 22 T HA 0.276 4.647 4.350 0.035 0.000 0.328 22 T C -2.656 172.057 174.700 0.022 0.000 0.951 22 T CA -0.563 61.570 62.100 0.056 0.000 1.049 22 T CB 1.613 70.575 68.868 0.158 0.000 1.015 22 T HN 0.772 9.026 8.240 0.024 0.000 0.461 23 D N 6.330 126.728 120.400 -0.003 0.000 2.412 23 D HA 0.489 5.099 4.640 -0.050 0.000 0.224 23 D C 0.220 176.492 176.300 -0.046 0.000 1.093 23 D CA -1.592 52.387 54.000 -0.035 0.000 0.850 23 D CB 0.830 41.609 40.800 -0.034 0.000 1.046 23 D HN 0.572 8.942 8.370 0.001 0.000 0.507 24 E N 6.158 126.297 120.200 -0.101 0.000 2.399 24 E HA 0.077 4.391 4.350 -0.060 0.000 0.205 24 E C 0.031 176.504 176.600 -0.211 0.000 0.906 24 E CA 0.577 56.889 56.400 -0.148 0.000 0.998 24 E CB 1.018 30.559 29.700 -0.264 0.000 1.002 24 E HN 0.391 8.580 8.360 -0.123 0.097 0.501 25 A N -1.313 121.364 122.820 -0.239 0.000 1.978 25 A HA -0.163 4.068 4.320 -0.265 -0.070 0.220 25 A C 0.754 178.238 177.584 -0.167 0.000 1.170 25 A CA 1.574 53.471 52.037 -0.234 0.000 0.636 25 A CB 0.085 18.931 19.000 -0.256 0.000 0.810 25 A HN -0.184 7.712 8.150 -0.230 0.115 0.448 26 G N -3.541 105.185 108.800 -0.123 0.000 2.149 26 G HA2 -0.288 3.765 3.960 -0.064 0.000 0.235 26 G HA3 -0.288 3.624 3.960 -0.081 0.000 0.235 26 G C 0.136 174.979 174.900 -0.096 0.000 1.018 26 G CA 0.614 45.660 45.100 -0.089 0.000 0.728 26 G HN 0.072 8.491 8.290 -0.117 -0.199 0.508 27 L N -2.337 118.818 121.223 -0.114 0.000 2.357 27 L HA 0.123 4.399 4.340 -0.107 0.000 0.211 27 L C 0.527 177.377 176.870 -0.033 0.000 1.075 27 L CA 0.497 55.275 54.840 -0.103 0.000 0.830 27 L CB 0.666 42.622 42.059 -0.171 0.000 0.996 27 L HN -0.607 7.724 8.230 -0.120 -0.173 0.467 28 L N -2.710 118.494 121.223 -0.031 0.000 2.543 28 L HA 0.003 4.345 4.340 0.004 0.000 0.231 28 L C -0.829 176.033 176.870 -0.013 0.000 1.194 28 L CA 0.003 54.836 54.840 -0.012 0.000 0.823 28 L CB 0.709 42.759 42.059 -0.015 0.000 1.374 28 L HN -0.603 7.920 8.230 -0.050 -0.323 0.507 29 S N -4.511 111.184 115.700 -0.009 0.000 2.570 29 S HA 0.170 4.633 4.470 -0.011 0.000 0.270 29 S C -0.637 173.958 174.600 -0.008 0.000 1.149 29 S CA -1.231 56.964 58.200 -0.008 0.000 0.837 29 S CB 2.088 65.286 63.200 -0.004 0.000 1.124 29 S HN -0.367 7.939 8.310 -0.007 0.000 0.465 30 N N 4.827 123.523 118.700 -0.008 0.000 2.060 30 N HA -0.369 4.366 4.740 -0.009 0.000 0.195 30 N C 1.248 176.753 175.510 -0.007 0.000 1.028 30 N CA 3.576 56.621 53.050 -0.008 0.000 0.861 30 N CB -0.338 38.145 38.487 -0.007 0.000 1.029 30 N HN 0.603 8.979 8.380 -0.007 0.000 0.428 31 A N -1.123 121.694 122.820 -0.006 0.000 1.851 31 A HA -0.294 4.023 4.320 -0.005 0.000 0.216 31 A C 2.049 179.630 177.584 -0.006 0.000 1.195 31 A CA 3.361 55.395 52.037 -0.005 0.000 0.622 31 A CB -1.185 17.813 19.000 -0.003 0.000 0.831 31 A HN 0.255 8.402 8.150 -0.005 0.000 0.444 32 Q N -2.190 117.606 119.800 -0.006 0.000 2.096 32 Q HA -0.312 4.024 4.340 -0.008 0.000 0.204 32 Q C 3.031 179.024 176.000 -0.011 0.000 0.982 32 Q CA 3.132 58.931 55.803 -0.008 0.000 0.850 32 Q CB -0.793 27.942 28.738 -0.005 0.000 0.901 32 Q HN 0.270 8.537 8.270 -0.005 0.000 0.422 33 E N -0.667 119.526 120.200 -0.013 0.000 2.051 33 E HA -0.364 3.973 4.350 -0.021 0.000 0.192 33 E C 2.387 178.977 176.600 -0.017 0.000 0.991 33 E CA 3.334 59.724 56.400 -0.017 0.000 0.799 33 E CB -0.186 29.504 29.700 -0.016 0.000 0.748 33 E HN 0.411 8.658 8.360 -0.011 0.106 0.449 34 E N 0.041 120.234 120.200 -0.013 0.000 2.072 34 E HA -0.221 4.122 4.350 -0.012 0.000 0.191 34 E C 2.478 179.072 176.600 -0.009 0.000 0.985 34 E CA 2.644 59.038 56.400 -0.011 0.000 0.801 34 E CB -0.522 29.173 29.700 -0.009 0.000 0.750 34 E HN 0.085 8.333 8.360 -0.011 0.106 0.452 35 V N -0.067 119.842 119.914 -0.008 0.000 2.407 35 V HA -0.418 3.700 4.120 -0.002 0.000 0.248 35 V C 2.101 178.191 176.094 -0.007 0.000 1.055 35 V CA 4.249 66.546 62.300 -0.005 0.000 1.049 35 V CB -0.603 31.218 31.823 -0.003 0.000 0.662 35 V HN 0.100 8.285 8.190 -0.008 0.000 0.455 36 M N 0.576 120.166 119.600 -0.015 0.000 2.175 36 M HA -0.498 3.969 4.480 -0.022 0.000 0.264 36 M C 1.392 177.672 176.300 -0.033 0.000 1.063 36 M CA 4.230 59.513 55.300 -0.029 0.000 1.119 36 M CB -0.164 32.410 32.600 -0.043 0.000 1.377 36 M HN 0.085 8.294 8.290 -0.016 0.072 0.415 37 N N 0.572 119.257 118.700 -0.025 0.000 2.069 37 N HA -0.285 4.583 4.740 -0.027 -0.145 0.191 37 N C 2.596 178.102 175.510 -0.006 0.000 1.031 37 N CA 3.350 56.388 53.050 -0.019 0.000 0.852 37 N CB -0.594 37.884 38.487 -0.015 0.000 1.018 37 N HN 0.498 8.674 8.380 -0.022 0.191 0.423 38 G N -0.541 108.258 108.800 -0.002 0.000 2.442 38 G HA2 -0.315 3.648 3.960 0.005 0.000 0.219 38 G HA3 -0.315 3.648 3.960 0.005 0.000 0.219 38 G C 1.445 176.357 174.900 0.019 0.000 1.141 38 G CA 1.815 46.919 45.100 0.006 0.000 0.763 38 G HN 0.118 8.404 8.290 -0.005 0.000 0.554 39 R N 2.142 122.654 120.500 0.020 0.000 2.062 39 R HA -0.297 4.077 4.340 0.056 0.000 0.231 39 R C 2.409 178.750 176.300 0.067 0.000 1.136 39 R CA 3.302 59.429 56.100 0.045 0.000 0.948 39 R CB -0.213 30.109 30.300 0.037 0.000 0.845 39 R HN -0.704 7.472 8.270 0.008 0.099 0.430 40 L N -1.595 119.644 121.223 0.027 0.000 2.046 40 L HA -0.373 4.036 4.340 0.115 0.000 0.208 40 L C 2.107 179.028 176.870 0.084 0.000 1.077 40 L CA 2.992 57.861 54.840 0.047 0.000 0.747 40 L CB -0.582 41.448 42.059 -0.048 0.000 0.896 40 L HN 0.337 8.560 8.230 -0.010 0.000 0.432 41 R N -0.739 119.790 120.500 0.048 0.000 2.081 41 R HA -0.435 3.936 4.340 0.051 0.000 0.235 41 R C 2.155 178.485 176.300 0.049 0.000 1.131 41 R CA 3.484 59.611 56.100 0.044 0.000 0.960 41 R CB -0.184 30.127 30.300 0.019 0.000 0.856 41 R HN 0.499 8.677 8.270 0.027 0.107 0.436 42 A N -0.533 122.318 122.820 0.051 0.000 1.908 42 A HA -0.265 4.061 4.320 0.010 0.000 0.218 42 A C 2.202 179.835 177.584 0.082 0.000 1.181 42 A CA 2.983 55.047 52.037 0.045 0.000 0.627 42 A CB -0.802 18.227 19.000 0.049 0.000 0.818 42 A HN -0.166 7.909 8.150 0.049 0.104 0.445 43 I N -1.726 118.943 120.570 0.165 0.000 2.315 43 I HA -0.414 3.998 4.170 0.403 0.000 0.248 43 I C 2.202 178.443 176.117 0.207 0.000 1.117 43 I CA 3.340 64.804 61.300 0.273 0.000 1.404 43 I CB -0.257 37.933 38.000 0.316 0.000 1.071 43 I HN -0.178 8.126 8.210 0.157 0.000 0.419 44 R N -0.379 120.217 120.500 0.161 0.000 2.159 44 R HA -0.268 4.354 4.340 0.164 -0.183 0.237 44 R C 2.303 178.673 176.300 0.116 0.000 1.131 44 R CA 2.287 58.470 56.100 0.139 0.000 0.982 44 R CB -0.569 29.795 30.300 0.108 0.000 0.868 44 R HN 0.360 8.538 8.270 0.150 0.182 0.453 45 S N -2.017 113.726 115.700 0.071 0.000 2.357 45 S HA -0.038 4.463 4.470 0.051 0.000 0.209 45 S C 1.954 176.578 174.600 0.040 0.000 1.023 45 S CA 2.798 61.009 58.200 0.018 0.000 0.933 45 S CB 0.396 63.555 63.200 -0.069 0.000 0.897 45 S HN -0.252 7.973 8.310 0.061 0.122 0.529 46 S N 1.879 117.544 115.700 -0.057 0.000 2.365 46 S HA -0.351 4.049 4.470 -0.116 0.000 0.221 46 S C 2.361 176.877 174.600 -0.141 0.000 1.037 46 S CA 3.208 61.304 58.200 -0.172 0.000 1.060 46 S CB -0.040 62.900 63.200 -0.432 0.000 0.974 46 S HN 0.152 8.425 8.310 -0.062 0.000 0.427 47 H N -0.242 118.889 119.070 0.102 0.000 2.539 47 H HA 0.051 4.610 4.556 0.005 0.000 0.269 47 H C -0.292 175.056 175.328 0.033 0.000 0.980 47 H CA 0.323 56.385 56.048 0.023 0.000 1.152 47 H CB 0.918 30.648 29.762 -0.052 0.000 1.407 47 H HN -0.632 7.593 8.280 -0.092 0.000 0.564 48 A N -3.014 119.914 122.820 0.181 0.000 2.945 48 A HA -0.406 4.221 4.320 0.199 -0.188 0.263 48 A C -1.028 176.657 177.584 0.169 0.000 1.293 48 A CA 0.972 53.117 52.037 0.179 0.000 0.944 48 A CB -2.045 17.045 19.000 0.150 0.000 1.093 48 A HN -0.405 7.680 8.150 0.178 0.172 0.786 49 V N -1.767 118.257 119.914 0.182 0.000 2.488 49 V HA -0.251 4.127 4.120 0.162 -0.161 0.277 49 V C 0.040 176.253 176.094 0.198 0.000 1.046 49 V CA -0.104 62.299 62.300 0.171 0.000 0.986 49 V CB 0.594 32.493 31.823 0.127 0.000 0.989 49 V HN -0.641 7.621 8.190 0.209 0.053 0.475 50 E N 8.212 128.526 120.200 0.190 0.000 1.932 50 E HA -0.030 4.442 4.350 0.203 0.000 0.275 50 E C -1.887 174.898 176.600 0.308 0.000 1.159 50 E CA -0.524 56.005 56.400 0.215 0.000 0.905 50 E CB -0.356 29.453 29.700 0.181 0.000 1.059 50 E HN 0.542 8.902 8.360 0.167 0.100 0.400 51 F N 7.701 127.729 119.950 0.130 0.000 2.325 51 F HA 0.715 5.582 4.527 0.154 -0.248 0.369 51 F C -1.780 174.109 175.800 0.148 0.000 1.095 51 F CA -3.514 54.571 58.000 0.142 0.000 1.082 51 F CB 1.512 40.590 39.000 0.131 0.000 1.289 51 F HN -0.415 8.101 8.300 0.359 0.000 0.462 52 A N 8.074 131.121 122.820 0.377 0.000 2.292 52 A HA 0.376 4.884 4.320 0.090 -0.134 0.319 52 A C -2.433 175.209 177.584 0.097 0.000 1.206 52 A CA -1.861 50.298 52.037 0.205 0.000 0.835 52 A CB 2.783 22.022 19.000 0.398 0.000 1.164 52 A HN 0.740 9.209 8.150 0.531 0.000 0.505 53 V N 4.445 124.343 119.914 -0.027 0.000 2.417 53 V HA 0.374 4.609 4.120 -0.042 -0.140 0.291 53 V C -1.455 174.656 176.094 0.029 0.000 1.024 53 V CA -0.599 61.666 62.300 -0.058 0.000 0.861 53 V CB 1.923 33.645 31.823 -0.168 0.000 0.985 53 V HN 0.202 8.372 8.190 -0.032 0.000 0.436 54 V N 7.826 127.756 119.914 0.027 0.000 2.656 54 V HA 0.854 5.244 4.120 0.066 -0.229 0.307 54 V C -1.050 175.026 176.094 -0.031 0.000 1.051 54 V CA -1.975 60.351 62.300 0.043 0.000 0.893 54 V CB 4.052 35.929 31.823 0.090 0.000 0.999 54 V HN 1.140 9.222 8.190 -0.006 0.104 0.426 55 T N 3.706 118.224 114.554 -0.060 0.000 2.824 55 T HA 0.562 4.968 4.350 -0.132 -0.135 0.282 55 T C -1.427 173.145 174.700 -0.213 0.000 0.993 55 T CA -1.880 60.144 62.100 -0.127 0.000 0.967 55 T CB 1.697 70.496 68.868 -0.115 0.000 0.960 55 T HN 0.836 9.053 8.240 -0.037 0.000 0.441 56 L N 3.712 124.765 121.223 -0.283 0.000 2.381 56 L HA 0.617 4.600 4.340 -0.595 0.000 0.268 56 L C -1.950 174.688 176.870 -0.387 0.000 0.997 56 L CA -3.461 51.111 54.840 -0.447 0.000 0.818 56 L CB 2.099 43.896 42.059 -0.437 0.000 1.310 56 L HN 0.804 8.882 8.230 -0.252 0.000 0.416 57 P HA -0.108 4.170 4.420 -0.238 0.000 0.215 57 P C -0.800 176.399 177.300 -0.169 0.000 1.157 57 P CA 1.994 64.953 63.100 -0.236 0.000 0.863 57 P CB 0.477 32.099 31.700 -0.130 0.000 0.787 58 S N -6.008 109.627 115.700 -0.109 0.000 2.537 58 S HA 0.560 5.183 4.470 -0.120 -0.226 0.271 58 S C -0.655 173.923 174.600 -0.036 0.000 1.148 58 S CA -0.695 57.465 58.200 -0.067 0.000 0.868 58 S CB 3.590 66.783 63.200 -0.012 0.000 1.115 58 S HN -0.786 7.468 8.310 -0.094 0.000 0.461 59 I N -4.117 116.387 120.570 -0.110 0.000 4.139 59 I HA 0.689 4.997 4.170 -0.025 -0.153 0.335 59 I C 0.655 176.750 176.117 -0.036 0.000 1.327 59 I CA -1.246 59.985 61.300 -0.115 0.000 1.112 59 I CB 1.800 39.585 38.000 -0.358 0.000 1.058 59 I HN 0.251 8.659 8.210 -0.136 -0.279 0.396 60 G N 2.947 111.728 108.800 -0.032 0.000 2.687 60 G HA2 -0.504 3.448 3.960 -0.014 0.000 0.303 60 G HA3 -0.504 3.459 3.960 0.004 0.000 0.303 60 G C -0.246 174.645 174.900 -0.015 0.000 1.209 60 G CA 1.481 46.574 45.100 -0.012 0.000 0.968 60 G HN -0.476 7.930 8.290 -0.047 -0.144 0.549 61 D N 5.048 125.449 120.400 0.002 0.000 2.398 61 D HA 0.054 4.693 4.640 -0.003 0.000 0.210 61 D C -0.420 175.891 176.300 0.017 0.000 1.094 61 D CA -0.412 53.591 54.000 0.005 0.000 0.839 61 D CB 0.691 41.497 40.800 0.010 0.000 0.963 61 D HN 0.020 8.398 8.370 0.012 0.000 0.506 62 A N 1.612 124.449 122.820 0.029 0.000 2.498 62 A HA 0.045 4.413 4.320 0.080 0.000 0.239 62 A C -1.952 175.664 177.584 0.054 0.000 1.068 62 A CA -1.404 50.677 52.037 0.073 0.000 0.766 62 A CB 0.002 19.097 19.000 0.159 0.000 1.003 62 A HN -0.720 7.382 8.150 0.019 0.059 0.497 63 P HA 0.019 4.463 4.420 0.039 0.000 0.271 63 P C -0.267 177.089 177.300 0.093 0.000 1.233 63 P CA -0.550 62.590 63.100 0.066 0.000 0.764 63 P CB 0.829 32.568 31.700 0.064 0.000 0.825 64 L N 7.284 128.531 121.223 0.041 0.000 1.989 64 L HA -0.419 3.905 4.340 -0.025 0.000 0.211 64 L C 1.783 178.711 176.870 0.097 0.000 1.071 64 L CA 3.525 58.381 54.840 0.026 0.000 0.749 64 L CB -0.380 41.670 42.059 -0.015 0.000 0.890 64 L HN 0.463 8.705 8.230 0.020 0.000 0.431 65 E N -1.504 118.744 120.200 0.080 0.000 2.051 65 E HA -0.342 4.060 4.350 0.086 0.000 0.192 65 E C 2.552 179.203 176.600 0.085 0.000 0.991 65 E CA 3.516 59.965 56.400 0.082 0.000 0.799 65 E CB -0.707 29.032 29.700 0.067 0.000 0.748 65 E HN 0.328 8.726 8.360 0.063 0.000 0.449 66 D N -0.411 120.038 120.400 0.082 0.000 2.144 66 D HA -0.246 4.415 4.640 0.035 0.000 0.199 66 D C 1.752 178.092 176.300 0.066 0.000 0.984 66 D CA 3.716 57.752 54.000 0.060 0.000 0.834 66 D CB -0.650 40.181 40.800 0.052 0.000 0.955 66 D HN 0.033 8.451 8.370 0.079 0.000 0.465 67 F N 0.599 120.531 119.950 -0.030 0.000 2.069 67 F HA -0.416 4.082 4.527 -0.047 0.000 0.298 67 F C 1.161 176.911 175.800 -0.083 0.000 1.113 67 F CA 3.713 61.683 58.000 -0.049 0.000 1.214 67 F CB 0.340 39.314 39.000 -0.043 0.000 0.978 67 F HN 0.323 8.687 8.300 0.250 0.086 0.474 68 T N 0.537 115.213 114.554 0.204 0.000 2.684 68 T HA -0.443 3.943 4.350 0.061 0.000 0.267 68 T C 1.731 176.387 174.700 -0.074 0.000 1.036 68 T CA 4.347 66.483 62.100 0.059 0.000 1.148 68 T CB -0.300 68.615 68.868 0.078 0.000 0.863 68 T HN -0.214 8.190 8.240 0.275 0.000 0.436 69 L N 2.217 123.416 121.223 -0.040 0.000 2.012 69 L HA -0.291 4.026 4.340 -0.038 0.000 0.210 69 L C 1.343 178.140 176.870 -0.121 0.000 1.073 69 L CA 3.424 58.230 54.840 -0.055 0.000 0.748 69 L CB -0.392 41.655 42.059 -0.020 0.000 0.891 69 L HN -0.610 7.624 8.230 0.007 0.000 0.431 70 K N -1.473 118.825 120.400 -0.170 0.000 2.063 70 K HA -0.418 3.813 4.320 -0.148 0.000 0.208 70 K C 2.670 179.084 176.600 -0.310 0.000 1.048 70 K CA 3.629 59.784 56.287 -0.220 0.000 0.928 70 K CB -0.282 32.062 32.500 -0.261 0.000 0.713 70 K HN -0.305 7.856 8.250 -0.148 0.000 0.442 71 L N -1.097 119.846 121.223 -0.467 0.000 2.056 71 L HA -0.325 3.631 4.340 -0.641 0.000 0.207 71 L C 1.030 177.496 176.870 -0.673 0.000 1.078 71 L CA 2.668 57.105 54.840 -0.672 0.000 0.749 71 L CB -0.278 41.307 42.059 -0.790 0.000 0.901 71 L HN -0.230 7.714 8.230 -0.477 0.000 0.433 72 A N -1.440 121.148 122.820 -0.387 0.000 1.902 72 A HA -0.309 3.911 4.320 -0.168 0.000 0.217 72 A C 2.549 180.109 177.584 -0.039 0.000 1.181 72 A CA 3.049 54.985 52.037 -0.169 0.000 0.623 72 A CB -0.716 18.247 19.000 -0.061 0.000 0.818 72 A HN 0.360 8.319 8.150 -0.317 0.000 0.443 73 R N -1.865 118.596 120.500 -0.064 0.000 2.073 73 R HA -0.401 4.057 4.340 0.017 -0.108 0.234 73 R C 2.468 178.788 176.300 0.033 0.000 1.134 73 R CA 3.491 59.586 56.100 -0.009 0.000 0.952 73 R CB 0.019 30.300 30.300 -0.031 0.000 0.850 73 R HN 0.099 8.300 8.270 -0.114 0.000 0.433 74 Q N -1.826 117.985 119.800 0.017 0.000 2.167 74 Q HA -0.224 4.164 4.340 0.080 0.000 0.202 74 Q C 1.961 178.128 176.000 0.277 0.000 0.970 74 Q CA 2.416 58.283 55.803 0.106 0.000 0.855 74 Q CB -0.614 28.174 28.738 0.084 0.000 0.911 74 Q HN -0.674 7.557 8.270 -0.066 0.000 0.438 75 W N -2.078 119.222 121.300 -0.001 0.000 2.678 75 W HA -0.072 4.595 4.660 0.012 0.000 0.256 75 W C 0.528 177.059 176.519 0.021 0.000 1.280 75 W CA -0.301 57.051 57.345 0.013 0.000 1.345 75 W CB -0.507 28.967 29.460 0.023 0.000 1.118 75 W HN -0.475 7.830 8.180 0.232 0.014 0.629 76 G N -2.091 106.844 108.800 0.226 0.000 2.358 76 G HA2 -0.391 3.629 3.960 0.101 0.000 0.224 76 G HA3 -0.391 3.644 3.960 0.126 0.000 0.224 76 G C 1.021 176.002 174.900 0.135 0.000 1.073 76 G CA 0.944 46.128 45.100 0.140 0.000 0.635 76 G HN -0.561 7.667 8.290 0.201 0.182 0.509 77 V N 3.764 123.792 119.914 0.190 0.000 2.660 77 V HA -0.357 3.853 4.120 0.150 0.000 0.257 77 V C 0.088 176.256 176.094 0.124 0.000 1.088 77 V CA 2.846 65.249 62.300 0.172 0.000 1.106 77 V CB -0.250 31.719 31.823 0.243 0.000 0.686 77 V HN -0.042 8.209 8.190 0.264 0.098 0.481 78 G N -5.297 103.561 108.800 0.097 0.000 4.110 78 G HA2 0.121 4.121 3.960 0.066 0.000 0.292 78 G HA3 0.121 4.107 3.960 0.043 0.000 0.292 78 G C -1.843 173.080 174.900 0.038 0.000 1.020 78 G CA -0.874 44.262 45.100 0.059 0.000 0.808 78 G HN -0.327 7.907 8.290 0.108 0.120 0.474 79 N N 2.827 121.555 118.700 0.045 0.000 2.400 79 N HA -0.211 4.540 4.740 0.018 0.000 0.278 79 N C -0.455 175.062 175.510 0.011 0.000 1.247 79 N CA 0.865 53.931 53.050 0.027 0.000 0.970 79 N CB -0.365 38.143 38.487 0.036 0.000 1.312 79 N HN -0.389 7.903 8.380 0.064 0.126 0.488 80 E N 4.711 124.912 120.200 0.002 0.000 2.197 80 E HA -0.354 3.992 4.350 -0.007 0.000 0.184 80 E C -1.507 175.087 176.600 -0.009 0.000 1.439 80 E CA 1.255 57.649 56.400 -0.009 0.000 0.688 80 E CB -1.059 28.627 29.700 -0.023 0.000 1.090 80 E HN 0.153 8.514 8.360 0.001 0.000 0.341 81 K N -2.528 117.883 120.400 0.018 0.000 4.854 81 K HA -0.379 3.927 4.320 0.069 0.055 0.338 81 K C -1.165 175.470 176.600 0.058 0.000 1.013 81 K CA 0.560 56.877 56.287 0.050 0.000 1.072 81 K CB -1.472 31.056 32.500 0.047 0.000 1.642 81 K HN -0.220 8.043 8.250 0.022 0.000 0.426 82 N N -0.223 118.515 118.700 0.064 0.000 2.508 82 N HA -0.119 4.645 4.740 0.040 0.000 0.264 82 N C 1.246 176.807 175.510 0.083 0.000 1.216 82 N CA -0.516 52.571 53.050 0.063 0.000 0.943 82 N CB 1.469 39.998 38.487 0.069 0.000 1.113 82 N HN -0.269 8.149 8.380 0.063 0.000 0.447 83 N N 3.201 121.938 118.700 0.061 0.000 2.024 83 N HA -0.332 4.521 4.740 0.062 -0.075 0.189 83 N C -0.347 175.141 175.510 -0.035 0.000 1.095 83 N CA 2.354 55.403 53.050 -0.001 0.000 0.890 83 N CB 0.125 38.574 38.487 -0.063 0.000 1.050 83 N HN 0.404 8.809 8.380 0.042 0.000 0.429 84 N N -0.026 118.683 118.700 0.015 0.000 2.807 84 N HA -0.052 4.751 4.740 0.103 0.000 0.259 84 N C -1.681 173.896 175.510 0.113 0.000 1.149 84 N CA -0.381 52.737 53.050 0.114 0.000 1.042 84 N CB -1.483 37.154 38.487 0.250 0.000 1.367 84 N HN 0.183 8.583 8.380 0.032 0.000 0.516 85 G N 0.279 109.135 108.800 0.094 0.000 2.719 85 G HA2 0.695 4.915 3.960 0.149 0.000 0.298 85 G HA3 0.695 4.878 3.960 0.123 -0.148 0.298 85 G C -3.437 171.524 174.900 0.102 0.000 1.411 85 G CA -0.076 45.096 45.100 0.119 0.000 0.991 85 G HN -0.192 8.110 8.290 0.072 0.031 0.509 86 L N 3.250 124.561 121.223 0.147 0.000 2.543 86 L HA 1.020 5.688 4.340 0.113 -0.259 0.265 86 L C -3.056 174.008 176.870 0.323 0.000 0.945 86 L CA -0.399 54.522 54.840 0.134 0.000 0.869 86 L CB 4.670 46.652 42.059 -0.128 0.000 1.294 86 L HN 0.977 9.236 8.230 0.214 0.099 0.405 87 L N 5.793 127.177 121.223 0.268 0.000 2.325 87 L HA 0.828 5.504 4.340 0.330 -0.138 0.278 87 L C -2.609 174.400 176.870 0.231 0.000 1.023 87 L CA -1.813 53.179 54.840 0.253 0.000 0.811 87 L CB 4.101 46.215 42.059 0.091 0.000 1.249 87 L HN 0.615 8.856 8.230 0.200 0.109 0.431 88 L N 6.050 127.366 121.223 0.156 0.000 2.409 88 L HA 0.719 5.084 4.340 -0.277 -0.191 0.272 88 L C -2.465 174.343 176.870 -0.102 0.000 0.980 88 L CA -1.439 53.338 54.840 -0.104 0.000 0.826 88 L CB 3.780 45.764 42.059 -0.124 0.000 1.268 88 L HN 0.828 9.167 8.230 0.182 0.000 0.407 89 V N 6.568 126.398 119.914 -0.141 0.000 2.531 89 V HA 0.548 4.832 4.120 -0.066 -0.203 0.301 89 V C -2.099 173.919 176.094 -0.127 0.000 1.034 89 V CA -1.514 60.732 62.300 -0.089 0.000 0.865 89 V CB 2.906 34.722 31.823 -0.013 0.000 0.995 89 V HN 0.402 8.471 8.190 -0.202 0.000 0.424 90 L N 8.944 130.094 121.223 -0.121 0.000 2.295 90 L HA 0.652 5.085 4.340 -0.107 -0.157 0.285 90 L C -2.209 174.542 176.870 -0.198 0.000 1.035 90 L CA -1.562 53.200 54.840 -0.129 0.000 0.806 90 L CB 3.064 45.070 42.059 -0.088 0.000 1.214 90 L HN 0.957 9.016 8.230 -0.106 0.107 0.426 91 V N 7.004 126.790 119.914 -0.214 0.000 2.326 91 V HA 0.327 4.428 4.120 -0.274 -0.145 0.281 91 V C -0.421 175.535 176.094 -0.231 0.000 1.015 91 V CA -0.904 61.249 62.300 -0.245 0.000 0.823 91 V CB 0.359 32.031 31.823 -0.252 0.000 1.009 91 V HN 0.766 8.846 8.190 -0.183 0.000 0.436 92 L N 9.188 130.254 121.223 -0.262 0.000 2.042 92 L HA -0.246 3.888 4.340 -0.344 0.000 0.210 92 L C 0.489 177.246 176.870 -0.189 0.000 1.076 92 L CA 3.387 58.053 54.840 -0.290 0.000 0.749 92 L CB 0.302 42.154 42.059 -0.344 0.000 0.893 92 L HN 0.567 8.633 8.230 -0.272 0.000 0.432 93 D N -4.038 116.271 120.400 -0.153 0.000 2.310 93 D HA -0.236 4.351 4.640 -0.088 0.000 0.212 93 D C 0.507 176.758 176.300 -0.082 0.000 0.965 93 D CA 1.878 55.818 54.000 -0.100 0.000 0.879 93 D CB -0.129 40.622 40.800 -0.082 0.000 0.921 93 D HN -0.340 7.930 8.370 -0.167 0.000 0.510 94 Q N -2.071 117.668 119.800 -0.101 0.000 2.378 94 Q HA 0.070 4.377 4.340 -0.055 0.000 0.216 94 Q C 0.198 176.155 176.000 -0.072 0.000 0.892 94 Q CA -1.013 54.743 55.803 -0.077 0.000 0.931 94 Q CB 1.178 29.863 28.738 -0.088 0.000 1.086 94 Q HN -0.716 7.326 8.270 -0.132 0.149 0.528 95 R N -4.073 116.363 120.500 -0.107 0.000 3.758 95 R HA -0.439 3.781 4.340 -0.199 0.000 0.299 95 R C -0.869 175.333 176.300 -0.162 0.000 1.182 95 R CA 1.243 57.254 56.100 -0.148 0.000 0.809 95 R CB -1.728 28.539 30.300 -0.055 0.000 1.249 95 R HN 0.041 8.110 8.270 -0.128 0.124 0.497 96 R N -3.263 117.172 120.500 -0.108 0.000 2.854 96 R HA 0.339 4.742 4.340 0.106 0.000 0.271 96 R C -1.827 174.474 176.300 0.001 0.000 0.996 96 R CA -1.927 54.174 56.100 0.003 0.000 0.961 96 R CB 3.615 33.917 30.300 0.003 0.000 1.182 96 R HN -0.699 7.459 8.270 -0.129 0.035 0.479 97 V N -3.916 116.055 119.914 0.095 0.000 3.001 97 V HA 1.087 5.395 4.120 -0.048 -0.217 0.314 97 V C -1.153 174.941 176.094 -0.000 0.000 1.099 97 V CA -3.430 58.883 62.300 0.021 0.000 0.989 97 V CB 3.531 35.391 31.823 0.062 0.000 1.040 97 V HN 0.181 8.468 8.190 0.161 0.000 0.434 98 R N 1.844 122.282 120.500 -0.104 0.000 2.548 98 R HA 0.358 4.769 4.340 0.118 0.000 0.280 98 R C -2.052 174.188 176.300 -0.101 0.000 1.061 98 R CA -1.427 54.668 56.100 -0.010 0.000 0.915 98 R CB 4.066 34.390 30.300 0.040 0.000 1.210 98 R HN 0.071 8.233 8.270 -0.179 0.000 0.442 99 F N 2.658 122.666 119.950 0.097 0.000 2.399 99 F HA 0.818 5.663 4.527 0.131 -0.239 0.328 99 F C 0.429 176.268 175.800 0.065 0.000 1.084 99 F CA -1.240 56.817 58.000 0.095 0.000 1.053 99 F CB 2.123 41.166 39.000 0.071 0.000 1.209 99 F HN 0.240 8.811 8.300 0.452 0.000 0.502 100 E N 2.019 122.362 120.200 0.239 0.000 2.283 100 E HA 0.341 4.768 4.350 0.128 0.000 0.258 100 E C -1.377 175.293 176.600 0.117 0.000 0.893 100 E CA -1.528 54.956 56.400 0.139 0.000 0.798 100 E CB 2.602 32.353 29.700 0.086 0.000 1.242 100 E HN 0.653 9.177 8.360 0.273 0.000 0.414 101 T N 3.832 118.437 114.554 0.085 0.000 2.867 101 T HA 0.628 5.184 4.350 0.059 -0.171 0.282 101 T C 0.125 174.861 174.700 0.061 0.000 1.000 101 T CA -2.117 60.017 62.100 0.057 0.000 1.042 101 T CB 1.979 70.861 68.868 0.023 0.000 0.973 101 T HN 0.105 8.395 8.240 0.083 0.000 0.465 102 G N 2.153 110.994 108.800 0.067 0.000 2.629 102 G HA2 -0.051 3.956 3.960 0.079 0.000 0.213 102 G HA3 -0.051 4.273 3.960 0.091 -0.309 0.213 102 G C -0.976 174.004 174.900 0.133 0.000 1.425 102 G CA 1.135 46.288 45.100 0.088 0.000 0.929 102 G HN -0.163 8.165 8.290 0.064 0.000 0.527 103 Y N -0.725 119.555 120.300 -0.034 0.000 2.449 103 Y HA 0.113 4.636 4.550 -0.044 0.000 0.283 103 Y C 1.219 177.064 175.900 -0.091 0.000 1.079 103 Y CA 0.413 58.480 58.100 -0.056 0.000 1.099 103 Y CB 2.258 40.681 38.460 -0.060 0.000 1.354 103 Y HN 0.288 8.641 8.280 0.121 0.000 0.569 104 G N -0.237 108.431 108.800 -0.219 0.000 2.650 104 G HA2 -0.102 3.450 3.960 -0.680 0.000 0.214 104 G HA3 -0.102 3.535 3.960 -0.467 0.043 0.214 104 G C -0.398 174.408 174.900 -0.157 0.000 1.136 104 G CA 1.790 46.630 45.100 -0.434 0.000 0.789 104 G HN 0.082 8.284 8.290 -0.026 0.072 0.536 105 L N -2.438 118.766 121.223 -0.032 0.000 2.640 105 L HA 0.151 4.841 4.340 0.584 0.000 0.230 105 L C 0.605 177.465 176.870 -0.017 0.000 1.123 105 L CA -0.338 54.599 54.840 0.163 0.000 0.900 105 L CB -0.508 41.610 42.059 0.098 0.000 1.146 105 L HN -0.513 7.624 8.230 -0.071 0.051 0.484 106 E N 1.097 121.190 120.200 -0.178 0.000 2.265 106 E HA -0.208 4.073 4.350 -0.115 0.000 0.196 106 E C 1.699 178.151 176.600 -0.247 0.000 0.996 106 E CA 2.371 58.657 56.400 -0.190 0.000 0.832 106 E CB -0.585 28.983 29.700 -0.221 0.000 0.756 106 E HN -0.681 7.360 8.360 -0.256 0.166 0.491 107 G N -3.467 105.080 108.800 -0.421 0.000 3.088 107 G HA2 -0.117 3.631 3.960 -0.353 0.000 0.212 107 G HA3 -0.117 3.427 3.960 -0.693 0.000 0.212 107 G C -0.892 173.612 174.900 -0.660 0.000 1.173 107 G CA 0.155 44.922 45.100 -0.555 0.000 0.779 107 G HN 0.211 8.191 8.290 -0.467 0.029 0.540 108 Y N -0.922 119.334 120.300 -0.073 0.000 3.116 108 Y HA 0.082 4.589 4.550 -0.073 0.000 0.220 108 Y C -0.856 174.982 175.900 -0.104 0.000 0.965 108 Y CA 0.334 58.386 58.100 -0.080 0.000 1.476 108 Y CB 2.058 40.472 38.460 -0.076 0.000 1.493 108 Y HN -0.387 7.578 8.280 -0.184 0.204 0.423 109 L N -0.251 121.010 121.223 0.064 0.000 2.335 109 L HA 0.525 4.824 4.340 -0.069 0.000 0.268 109 L C -2.037 174.794 176.870 -0.065 0.000 1.037 109 L CA -2.325 52.485 54.840 -0.049 0.000 0.895 109 L CB -0.194 41.799 42.059 -0.110 0.000 1.266 109 L HN 0.046 8.249 8.230 0.122 0.100 0.439 110 P HA 0.199 4.588 4.420 -0.051 0.000 0.275 110 P C 0.293 177.559 177.300 -0.056 0.000 1.228 110 P CA -0.881 62.184 63.100 -0.058 0.000 0.786 110 P CB 1.187 32.854 31.700 -0.055 0.000 0.927 111 D N 2.430 122.813 120.400 -0.028 0.000 2.149 111 D HA -0.406 4.235 4.640 0.001 0.000 0.194 111 D C 2.236 178.529 176.300 -0.012 0.000 1.001 111 D CA 3.995 57.992 54.000 -0.004 0.000 0.849 111 D CB -0.186 40.627 40.800 0.022 0.000 0.939 111 D HN 0.479 8.837 8.370 -0.020 0.000 0.449 112 G N -0.986 107.802 108.800 -0.021 0.000 2.440 112 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.218 112 G HA3 -0.244 3.697 3.960 -0.031 0.000 0.218 112 G C 1.534 176.405 174.900 -0.047 0.000 1.154 112 G CA 1.906 46.989 45.100 -0.027 0.000 0.767 112 G HN 0.270 8.542 8.290 -0.022 0.005 0.552 113 L N 2.286 123.468 121.223 -0.068 0.000 1.989 113 L HA -0.269 4.025 4.340 -0.078 0.000 0.211 113 L C 1.536 178.322 176.870 -0.140 0.000 1.071 113 L CA 2.310 57.094 54.840 -0.094 0.000 0.749 113 L CB -0.168 41.831 42.059 -0.101 0.000 0.890 113 L HN -0.852 7.340 8.230 -0.064 0.000 0.431 114 L N -2.947 118.157 121.223 -0.199 0.000 2.079 114 L HA -0.547 3.420 4.340 -0.622 0.000 0.210 114 L C 2.310 179.100 176.870 -0.133 0.000 1.081 114 L CA 3.376 57.983 54.840 -0.389 0.000 0.752 114 L CB -0.899 40.922 42.059 -0.397 0.000 0.896 114 L HN -0.105 8.029 8.230 -0.160 0.000 0.433 115 S N -1.480 114.230 115.700 0.017 0.000 2.383 115 S HA -0.398 4.210 4.470 0.230 0.000 0.227 115 S C 1.840 176.532 174.600 0.153 0.000 1.026 115 S CA 3.004 61.283 58.200 0.133 0.000 0.981 115 S CB -0.159 63.098 63.200 0.094 0.000 0.818 115 S HN 0.160 8.372 8.310 -0.013 0.090 0.472 116 R N 1.736 122.254 120.500 0.030 0.000 2.075 116 R HA -0.263 4.059 4.340 -0.031 0.000 0.232 116 R C 2.192 178.537 176.300 0.075 0.000 1.126 116 R CA 3.047 59.154 56.100 0.012 0.000 0.963 116 R CB -0.260 30.012 30.300 -0.047 0.000 0.858 116 R HN -0.229 7.944 8.270 -0.017 0.087 0.435 117 I N -0.785 119.794 120.570 0.014 0.000 2.248 117 I HA -0.545 3.631 4.170 0.010 0.000 0.248 117 I C 1.992 178.175 176.117 0.110 0.000 1.107 117 I CA 3.966 65.276 61.300 0.016 0.000 1.373 117 I CB -0.378 37.559 38.000 -0.105 0.000 1.055 117 I HN 0.102 8.284 8.210 -0.047 0.000 0.418 118 I N -0.825 119.866 120.570 0.201 0.000 2.163 118 I HA -0.672 3.609 4.170 0.185 0.000 0.243 118 I C 1.377 177.527 176.117 0.054 0.000 1.085 118 I CA 4.758 66.172 61.300 0.189 0.000 1.347 118 I CB -0.586 37.564 38.000 0.249 0.000 1.044 118 I HN -0.639 7.686 8.210 0.209 0.010 0.408 119 H N -1.492 117.591 119.070 0.020 0.000 2.428 119 H HA -0.260 4.289 4.556 -0.012 0.000 0.296 119 H C 1.535 176.838 175.328 -0.041 0.000 1.062 119 H CA 3.056 59.098 56.048 -0.010 0.000 1.350 119 H CB -0.076 29.686 29.762 -0.000 0.000 1.403 119 H HN -0.396 8.039 8.280 0.413 0.092 0.533 120 D N -2.626 117.828 120.400 0.089 0.000 2.123 120 D HA -0.093 4.556 4.640 0.016 0.000 0.200 120 D C 1.203 177.488 176.300 -0.026 0.000 0.976 120 D CA 2.296 56.309 54.000 0.021 0.000 0.831 120 D CB 0.584 41.395 40.800 0.017 0.000 0.974 120 D HN -0.042 8.316 8.370 0.119 0.084 0.469 121 R N -4.266 116.220 120.500 -0.024 0.000 2.215 121 R HA 0.211 4.520 4.340 -0.051 0.000 0.190 121 R C 1.516 177.756 176.300 -0.099 0.000 0.968 121 R CA 0.340 56.426 56.100 -0.023 0.000 1.122 121 R CB 0.892 31.224 30.300 0.053 0.000 1.151 121 R HN -0.253 8.018 8.270 0.001 0.000 0.582 122 M N 1.010 120.489 119.600 -0.203 0.000 2.065 122 M HA -0.341 3.693 4.480 -0.745 0.000 0.259 122 M C 2.125 177.864 176.300 -0.936 0.000 1.071 122 M CA 3.203 58.103 55.300 -0.666 0.000 1.109 122 M CB -0.263 32.057 32.600 -0.466 0.000 1.313 122 M HN -0.960 7.274 8.290 -0.093 0.000 0.408 123 I N -1.528 118.768 120.570 -0.458 0.000 2.099 123 I HA -0.232 3.843 4.170 -0.160 0.000 0.239 123 I C -0.679 175.305 176.117 -0.223 0.000 1.066 123 I CA 4.555 65.697 61.300 -0.263 0.000 1.324 123 I CB -3.925 33.965 38.000 -0.183 0.000 1.037 123 I HN 0.663 8.691 8.210 -0.303 0.000 0.401 124 P HA -0.249 4.067 4.420 -0.174 0.000 0.217 124 P C 1.639 178.760 177.300 -0.298 0.000 1.148 124 P CA 3.165 66.108 63.100 -0.262 0.000 0.828 124 P CB -0.800 30.702 31.700 -0.330 0.000 0.783 125 H N -1.345 117.600 119.070 -0.209 0.000 2.343 125 H HA -0.093 4.400 4.556 -0.104 0.000 0.303 125 H C 2.820 178.087 175.328 -0.101 0.000 1.068 125 H CA 3.415 59.363 56.048 -0.167 0.000 1.359 125 H CB 0.135 29.776 29.762 -0.203 0.000 1.402 125 H HN -0.848 7.194 8.280 -0.363 0.020 0.515 126 F N -0.965 118.919 119.950 -0.110 0.000 2.202 126 F HA -0.341 3.828 4.527 -0.597 0.000 0.301 126 F C 1.969 177.622 175.800 -0.244 0.000 1.082 126 F CA 1.422 59.236 58.000 -0.311 0.000 1.313 126 F CB -1.743 37.128 39.000 -0.216 0.000 1.024 126 F HN 0.260 8.359 8.300 -0.335 0.000 0.495 127 R N -1.502 119.016 120.500 0.030 0.000 2.096 127 R HA -0.306 4.035 4.340 0.002 0.000 0.235 127 R C 1.662 177.949 176.300 -0.021 0.000 1.127 127 R CA 2.732 58.828 56.100 -0.008 0.000 0.968 127 R CB -0.348 29.936 30.300 -0.028 0.000 0.861 127 R HN 0.173 8.438 8.270 0.012 0.013 0.440 128 S N -3.185 112.501 115.700 -0.022 0.000 2.527 128 S HA -0.001 4.465 4.470 -0.007 0.000 0.222 128 S C 0.442 175.036 174.600 -0.011 0.000 0.985 128 S CA 0.562 58.757 58.200 -0.007 0.000 0.921 128 S CB 0.492 63.700 63.200 0.013 0.000 0.772 128 S HN -0.586 7.612 8.310 -0.024 0.098 0.529 129 G N 0.128 108.884 108.800 -0.073 0.000 2.159 129 G HA2 -0.360 3.425 3.960 -0.291 0.000 0.227 129 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.227 129 G C -0.723 174.101 174.900 -0.127 0.000 0.986 129 G CA -0.157 44.864 45.100 -0.132 0.000 0.651 129 G HN -0.226 7.816 8.290 -0.089 0.194 0.523 130 N N 2.464 121.136 118.700 -0.048 0.000 2.968 130 N HA 0.242 5.023 4.740 0.068 0.000 0.271 130 N C -0.444 175.121 175.510 0.091 0.000 1.174 130 N CA -1.447 51.627 53.050 0.040 0.000 1.096 130 N CB -1.546 36.990 38.487 0.082 0.000 1.403 130 N HN -0.026 8.217 8.380 -0.013 0.129 0.522 131 Y N 2.892 123.313 120.300 0.202 0.000 2.200 131 Y HA -0.437 4.475 4.550 0.603 0.000 0.290 131 Y C 1.771 177.784 175.900 0.189 0.000 1.137 131 Y CA 4.720 62.975 58.100 0.257 0.000 1.163 131 Y CB -0.261 38.208 38.460 0.015 0.000 0.988 131 Y HN -0.578 7.816 8.280 0.250 0.037 0.518 132 A N -2.279 120.669 122.820 0.213 0.000 1.898 132 A HA -0.396 3.983 4.320 0.098 0.000 0.216 132 A C 1.756 179.333 177.584 -0.011 0.000 1.181 132 A CA 3.380 55.469 52.037 0.087 0.000 0.620 132 A CB -0.737 18.292 19.000 0.048 0.000 0.819 132 A HN 0.477 8.760 8.150 0.222 0.000 0.442 133 E N -0.144 119.980 120.200 -0.127 0.000 2.077 133 E HA -0.262 3.913 4.350 -0.292 0.000 0.193 133 E C 2.865 179.171 176.600 -0.489 0.000 0.989 133 E CA 2.790 58.938 56.400 -0.421 0.000 0.800 133 E CB -0.850 28.392 29.700 -0.762 0.000 0.746 133 E HN -0.025 8.289 8.360 -0.076 0.000 0.452 134 G N -0.423 108.203 108.800 -0.291 0.000 2.459 134 G HA2 -0.293 3.616 3.960 -0.085 0.000 0.217 134 G HA3 -0.293 3.455 3.960 -0.353 0.000 0.217 134 G C 1.241 176.126 174.900 -0.025 0.000 1.183 134 G CA 2.024 47.016 45.100 -0.180 0.000 0.776 134 G HN -0.102 8.096 8.290 -0.154 0.000 0.552 135 L N 1.674 122.969 121.223 0.121 0.000 1.989 135 L HA -0.354 4.084 4.340 0.162 0.000 0.211 135 L C 2.628 179.539 176.870 0.068 0.000 1.071 135 L CA 2.795 57.711 54.840 0.127 0.000 0.749 135 L CB -0.342 41.791 42.059 0.124 0.000 0.890 135 L HN -0.107 8.250 8.230 0.210 0.000 0.431 136 S N -0.425 115.286 115.700 0.018 0.000 2.353 136 S HA -0.424 4.054 4.470 0.013 0.000 0.222 136 S C 2.340 176.958 174.600 0.031 0.000 1.035 136 S CA 3.906 62.110 58.200 0.007 0.000 1.025 136 S CB -0.671 62.514 63.200 -0.026 0.000 0.902 136 S HN 0.150 8.460 8.310 0.001 0.000 0.440 137 E N 2.229 122.437 120.200 0.013 0.000 2.152 137 E HA -0.193 4.189 4.350 0.054 0.000 0.192 137 E C 2.775 179.434 176.600 0.100 0.000 0.983 137 E CA 2.204 58.636 56.400 0.053 0.000 0.818 137 E CB -0.247 29.493 29.700 0.067 0.000 0.758 137 E HN -0.239 8.095 8.360 -0.042 0.000 0.467 138 G N 0.324 109.201 108.800 0.128 0.000 2.446 138 G HA2 -0.286 3.792 3.960 0.196 0.000 0.217 138 G HA3 -0.286 3.851 3.960 0.294 0.000 0.217 138 G C 1.101 176.192 174.900 0.319 0.000 1.168 138 G CA 2.168 47.409 45.100 0.235 0.000 0.771 138 G HN 0.195 8.540 8.290 0.092 0.000 0.551 139 V N 3.254 123.340 119.914 0.287 0.000 2.295 139 V HA -0.516 3.972 4.120 0.614 0.000 0.246 139 V C 1.444 177.701 176.094 0.273 0.000 1.049 139 V CA 3.818 66.318 62.300 0.333 0.000 1.024 139 V CB -0.021 31.858 31.823 0.093 0.000 0.648 139 V HN 0.088 8.400 8.190 0.203 0.000 0.447 140 L N -0.114 121.203 121.223 0.156 0.000 2.079 140 L HA -0.188 4.222 4.340 0.117 0.000 0.210 140 L C 1.449 178.378 176.870 0.097 0.000 1.081 140 L CA 2.591 57.499 54.840 0.113 0.000 0.752 140 L CB -0.719 41.384 42.059 0.073 0.000 0.896 140 L HN 0.049 8.356 8.230 0.127 0.000 0.433 141 A N -0.723 122.153 122.820 0.093 0.000 1.858 141 A HA -0.290 4.048 4.320 0.031 0.000 0.216 141 A C 2.054 179.646 177.584 0.014 0.000 1.190 141 A CA 2.941 55.005 52.037 0.045 0.000 0.617 141 A CB -0.727 18.294 19.000 0.035 0.000 0.827 141 A HN 0.171 8.272 8.150 0.113 0.116 0.443 142 V N -1.037 118.896 119.914 0.031 0.000 2.287 142 V HA -0.566 3.466 4.120 -0.146 0.000 0.248 142 V C 1.978 178.052 176.094 -0.033 0.000 1.053 142 V CA 4.090 66.357 62.300 -0.056 0.000 1.027 142 V CB -1.087 30.692 31.823 -0.073 0.000 0.646 142 V HN -0.499 7.752 8.190 0.103 0.000 0.447 143 Q N -0.157 119.699 119.800 0.093 0.000 2.045 143 Q HA -0.530 3.844 4.340 0.057 0.000 0.206 143 Q C 2.527 178.524 176.000 -0.006 0.000 0.991 143 Q CA 3.887 59.734 55.803 0.075 0.000 0.851 143 Q CB -0.064 28.762 28.738 0.146 0.000 0.911 143 Q HN 0.362 8.746 8.270 0.191 0.000 0.418 144 Q N -1.186 118.622 119.800 0.012 0.000 2.167 144 Q HA -0.286 4.065 4.340 0.019 0.000 0.202 144 Q C 2.904 178.882 176.000 -0.037 0.000 0.970 144 Q CA 2.891 58.695 55.803 0.002 0.000 0.855 144 Q CB 0.049 28.796 28.738 0.015 0.000 0.911 144 Q HN 0.080 8.266 8.270 0.035 0.104 0.438 145 V N 0.849 120.725 119.914 -0.063 0.000 2.287 145 V HA -0.531 3.558 4.120 -0.051 0.000 0.248 145 V C 2.041 178.060 176.094 -0.125 0.000 1.053 145 V CA 4.080 66.333 62.300 -0.079 0.000 1.027 145 V CB -0.285 31.484 31.823 -0.091 0.000 0.646 145 V HN -0.334 7.810 8.190 -0.056 0.012 0.447 146 L N -1.618 119.456 121.223 -0.248 0.000 2.027 146 L HA -0.433 3.656 4.340 -0.420 0.000 0.206 146 L C 1.845 178.477 176.870 -0.397 0.000 1.074 146 L CA 3.059 57.596 54.840 -0.505 0.000 0.745 146 L CB -0.506 41.007 42.059 -0.910 0.000 0.898 146 L HN -0.748 7.342 8.230 -0.232 0.000 0.433 147 D N -1.949 118.329 120.400 -0.204 0.000 2.182 147 D HA -0.335 4.551 4.640 0.410 0.000 0.201 147 D C 2.037 178.388 176.300 0.084 0.000 0.986 147 D CA 3.304 57.379 54.000 0.124 0.000 0.847 147 D CB 0.071 40.950 40.800 0.131 0.000 0.942 147 D HN 0.328 8.465 8.370 -0.209 0.108 0.467 148 G N -3.938 104.872 108.800 0.018 0.000 2.551 148 G HA2 -0.000 3.980 3.960 0.034 0.000 0.216 148 G HA3 -0.000 3.965 3.960 0.009 0.000 0.216 148 G C 0.305 175.218 174.900 0.022 0.000 1.137 148 G CA 0.769 45.882 45.100 0.021 0.000 0.798 148 G HN -0.182 8.075 8.290 -0.020 0.021 0.536 149 S N 0.378 116.084 115.700 0.010 0.000 2.398 149 S HA -0.016 4.472 4.470 0.030 0.000 0.220 149 S C 0.656 175.277 174.600 0.035 0.000 1.046 149 S CA 1.605 59.821 58.200 0.027 0.000 0.953 149 S CB 1.039 64.272 63.200 0.057 0.000 0.856 149 S HN -0.557 7.583 8.310 -0.022 0.156 0.506 150 L N 2.764 124.015 121.223 0.047 0.000 2.389 150 L HA 0.115 4.458 4.340 0.005 0.000 0.265 150 L C -0.879 176.067 176.870 0.126 0.000 1.167 150 L CA -0.670 54.219 54.840 0.081 0.000 1.045 150 L CB -1.290 40.870 42.059 0.169 0.000 1.351 150 L HN 0.093 8.335 8.230 0.020 0.000 0.419 151 E N 2.516 122.766 120.200 0.084 0.000 2.265 151 E HA -0.300 4.099 4.350 0.080 0.000 0.196 151 E C -0.924 175.746 176.600 0.117 0.000 0.996 151 E CA 1.646 58.098 56.400 0.087 0.000 0.832 151 E CB 0.406 30.147 29.700 0.069 0.000 0.756 151 E HN -0.447 7.947 8.360 0.056 0.000 0.491 152 H N -1.270 117.811 119.070 0.018 0.000 2.690 152 H HA 0.141 4.717 4.556 0.032 0.000 0.368 152 H C -0.907 174.456 175.328 0.058 0.000 1.150 152 H CA -1.121 54.948 56.048 0.035 0.000 1.174 152 H CB 1.979 31.763 29.762 0.038 0.000 1.684 152 H HN -0.719 7.608 8.280 0.156 0.047 0.538 153 H N 6.050 124.745 119.070 -0.624 0.000 3.257 153 H HA -0.204 4.438 4.556 -0.285 -0.257 0.256 153 H C -1.103 174.216 175.328 -0.016 0.000 0.885 153 H CA 0.882 56.714 56.048 -0.361 0.000 1.406 153 H CB -0.827 28.678 29.762 -0.428 0.000 1.506 153 H HN 0.203 7.999 8.280 -0.807 0.000 0.527 154 H N 9.586 128.475 119.070 -0.302 0.000 2.551 154 H HA 0.185 4.663 4.556 -0.131 0.000 0.321 154 H C -1.844 173.304 175.328 -0.301 0.000 1.028 154 H CA -1.318 54.599 56.048 -0.219 0.000 1.215 154 H CB 1.443 31.139 29.762 -0.110 0.000 1.414 154 H HN -0.481 7.760 8.280 -0.065 0.000 0.480 155 H N 6.653 125.337 119.070 -0.643 0.000 2.459 155 H HA 0.235 4.547 4.556 -0.406 0.000 0.332 155 H C -0.482 174.532 175.328 -0.524 0.000 1.094 155 H CA -0.544 55.209 56.048 -0.491 0.000 1.224 155 H CB 1.642 31.228 29.762 -0.294 0.000 1.449 155 H HN 0.362 8.439 8.280 -0.338 0.000 0.484 156 H N 7.441 126.127 119.070 -0.640 0.000 2.343 156 H HA -0.117 4.253 4.556 -0.310 0.000 0.307 156 H C 0.763 175.977 175.328 -0.189 0.000 1.045 156 H CA 2.575 58.414 56.048 -0.348 0.000 1.281 156 H CB 0.714 30.366 29.762 -0.182 0.000 1.425 156 H HN 0.641 8.486 8.280 -0.724 0.000 0.540 157 H N 0.000 118.990 119.070 -0.134 0.000 2.539 157 H HA 0.000 4.598 4.556 0.070 0.000 0.296 157 H CA 0.000 56.067 56.048 0.032 0.000 1.023 157 H CB 0.000 29.786 29.762 0.040 0.000 1.292 157 H HN 0.000 8.247 8.280 -0.056 0.000 0.496