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 2l6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMRIPSAIQL HKASKTLTLR YGEDSYDLPA EFLRVHSPSA EVQGHGNPVL DATA SEQUENCE QYGKLNVGLV GVEPAGQYAL KLSFDDGHDS GLFTWDYLYE LATRKDQLWA DATA SEQUENCE DYLAELASAG KSRDPDESVV KLML 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.928 174.900 0.047 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 M N 0.776 120.387 119.600 0.018 0.000 2.550 2 M HA 0.458 5.172 4.480 0.089 -0.181 0.292 2 M C -1.594 174.672 176.300 -0.058 0.000 1.221 2 M CA -0.172 55.149 55.300 0.035 0.000 0.873 2 M CB 3.438 36.079 32.600 0.069 0.000 1.727 2 M HN -0.162 8.117 8.290 -0.019 0.000 0.459 3 R N 1.442 121.915 120.500 -0.045 0.000 2.472 3 R HA 0.345 4.479 4.340 -0.343 0.000 0.294 3 R C -2.055 174.210 176.300 -0.057 0.000 1.243 3 R CA -0.664 55.316 56.100 -0.200 0.000 1.023 3 R CB 0.396 30.478 30.300 -0.364 0.000 1.157 3 R HN 0.383 8.954 8.270 0.088 -0.248 0.530 4 I N 4.533 124.949 120.570 -0.257 0.000 2.378 4 I HA 0.305 3.931 4.170 -0.907 0.000 0.291 4 I C -1.278 174.618 176.117 -0.369 0.000 0.992 4 I CA -3.415 57.533 61.300 -0.585 0.000 1.154 4 I CB 1.175 38.753 38.000 -0.704 0.000 1.315 4 I HN 0.122 8.173 8.210 -0.265 0.000 0.448 5 P HA 0.185 4.687 4.420 0.137 0.000 0.275 5 P C -1.446 175.759 177.300 -0.159 0.000 1.266 5 P CA -0.641 62.403 63.100 -0.095 0.000 0.793 5 P CB 0.995 32.630 31.700 -0.110 0.000 1.074 6 S N -1.423 114.234 115.700 -0.071 0.000 2.761 6 S HA -0.003 4.418 4.470 -0.082 0.000 0.273 6 S C -0.454 174.124 174.600 -0.037 0.000 1.073 6 S CA 0.234 58.394 58.200 -0.067 0.000 1.048 6 S CB 0.777 63.935 63.200 -0.069 0.000 0.955 6 S HN 0.458 8.763 8.310 -0.009 0.000 0.500 7 A N 4.190 127.002 122.820 -0.013 0.000 2.354 7 A HA 0.142 4.453 4.320 -0.014 0.000 0.281 7 A C -1.613 175.970 177.584 -0.002 0.000 1.174 7 A CA -0.038 51.998 52.037 -0.003 0.000 0.828 7 A CB 0.354 19.363 19.000 0.015 0.000 1.099 7 A HN 0.157 8.312 8.150 0.007 0.000 0.516 8 I N 2.428 122.988 120.570 -0.016 0.000 2.478 8 I HA 0.379 4.542 4.170 -0.012 0.000 0.287 8 I C -0.709 175.380 176.117 -0.047 0.000 1.042 8 I CA -1.088 60.201 61.300 -0.019 0.000 1.067 8 I CB 0.827 38.821 38.000 -0.009 0.000 1.233 8 I HN 0.442 8.638 8.210 -0.024 0.000 0.431 9 Q N 5.900 125.671 119.800 -0.049 0.000 2.284 9 Q HA 0.368 4.603 4.340 -0.175 0.000 0.269 9 Q C -0.888 175.075 176.000 -0.062 0.000 1.026 9 Q CA -0.640 55.077 55.803 -0.143 0.000 0.831 9 Q CB 4.104 32.665 28.738 -0.294 0.000 1.322 9 Q HN 0.254 8.517 8.270 -0.012 0.000 0.419 10 L N -1.402 119.757 121.223 -0.107 0.000 2.640 10 L HA 0.480 4.868 4.340 -0.021 -0.061 0.230 10 L C -0.934 175.945 176.870 0.017 0.000 1.123 10 L CA 0.791 55.597 54.840 -0.056 0.000 0.900 10 L CB 0.622 42.608 42.059 -0.122 0.000 1.146 10 L HN 0.689 8.827 8.230 -0.152 0.000 0.484 11 H N -1.464 117.568 119.070 -0.063 0.000 2.496 11 H HA -0.259 4.271 4.556 -0.043 0.000 0.323 11 H C 0.126 175.422 175.328 -0.054 0.000 1.054 11 H CA 0.477 56.494 56.048 -0.051 0.000 1.095 11 H CB -1.801 27.935 29.762 -0.043 0.000 1.595 11 H HN 0.239 8.260 8.280 -0.332 0.060 0.388 12 K N -1.817 118.576 120.400 -0.011 0.000 2.211 12 K HA -0.382 3.918 4.320 -0.033 0.000 0.204 12 K C 0.712 177.310 176.600 -0.003 0.000 1.047 12 K CA 2.806 59.079 56.287 -0.023 0.000 0.935 12 K CB -0.057 32.415 32.500 -0.046 0.000 0.728 12 K HN -0.095 8.120 8.250 -0.059 0.000 0.452 13 A N -3.928 118.901 122.820 0.014 0.000 2.015 13 A HA -0.002 4.320 4.320 0.005 0.000 0.219 13 A C 1.307 178.902 177.584 0.018 0.000 1.163 13 A CA 1.644 53.690 52.037 0.015 0.000 0.646 13 A CB -0.249 18.762 19.000 0.019 0.000 0.806 13 A HN 0.078 8.209 8.150 0.023 0.032 0.448 14 S N -4.170 111.548 115.700 0.030 0.000 2.666 14 S HA 0.042 4.515 4.470 0.004 0.000 0.239 14 S C -0.703 173.899 174.600 0.003 0.000 1.031 14 S CA -0.068 58.139 58.200 0.012 0.000 1.015 14 S CB 1.407 64.607 63.200 0.000 0.000 0.981 14 S HN -0.385 7.834 8.310 0.059 0.127 0.547 15 K N -0.184 120.224 120.400 0.012 0.000 4.007 15 K HA -0.434 4.068 4.320 -0.018 -0.192 0.279 15 K C -1.889 174.705 176.600 -0.010 0.000 0.919 15 K CA 1.089 57.370 56.287 -0.009 0.000 0.800 15 K CB -2.961 29.526 32.500 -0.021 0.000 1.572 15 K HN 0.188 8.352 8.250 0.026 0.101 0.443 16 T N 0.136 114.701 114.554 0.019 0.000 2.840 16 T HA 0.443 4.919 4.350 -0.034 -0.147 0.287 16 T C -1.029 173.712 174.700 0.067 0.000 0.991 16 T CA -0.710 61.381 62.100 -0.015 0.000 0.964 16 T CB 2.065 70.841 68.868 -0.152 0.000 0.954 16 T HN -0.494 7.799 8.240 0.087 0.000 0.438 17 L N 9.304 130.542 121.223 0.024 0.000 2.369 17 L HA 0.138 4.694 4.340 0.041 -0.192 0.279 17 L C -1.696 175.211 176.870 0.062 0.000 1.108 17 L CA -0.996 53.863 54.840 0.032 0.000 0.852 17 L CB 0.695 42.742 42.059 -0.021 0.000 1.169 17 L HN 1.155 9.287 8.230 0.003 0.100 0.452 18 T N 10.444 125.079 114.554 0.135 0.000 2.837 18 T HA 0.653 5.239 4.350 0.079 -0.189 0.285 18 T C -0.908 173.835 174.700 0.071 0.000 0.984 18 T CA 0.899 63.069 62.100 0.117 0.000 1.049 18 T CB 1.073 70.081 68.868 0.234 0.000 0.947 18 T HN 0.631 8.970 8.240 0.165 0.000 0.472 19 L N 2.642 123.913 121.223 0.080 0.000 2.403 19 L HA 0.518 5.053 4.340 0.057 -0.161 0.253 19 L C -2.046 174.918 176.870 0.156 0.000 1.045 19 L CA -1.549 53.343 54.840 0.087 0.000 0.845 19 L CB 5.422 47.464 42.059 -0.027 0.000 1.447 19 L HN 0.737 9.031 8.230 0.107 0.000 0.411 20 R N -0.505 120.157 120.500 0.271 0.000 2.472 20 R HA 0.398 4.857 4.340 -0.106 -0.182 0.294 20 R C -0.894 175.395 176.300 -0.018 0.000 1.243 20 R CA -0.974 55.165 56.100 0.065 0.000 1.023 20 R CB 2.288 32.575 30.300 -0.021 0.000 1.157 20 R HN 0.067 8.578 8.270 0.402 0.000 0.530 21 Y N 8.777 128.942 120.300 -0.225 0.000 2.730 21 Y HA -0.262 3.542 4.550 -1.244 0.000 0.354 21 Y C -0.487 175.178 175.900 -0.392 0.000 1.139 21 Y CA 0.935 58.749 58.100 -0.477 0.000 1.516 21 Y CB -0.304 38.155 38.460 -0.001 0.000 1.204 21 Y HN 0.541 8.726 8.280 -0.158 0.000 0.520 22 G N 8.214 116.749 108.800 -0.442 0.000 2.675 22 G HA2 -0.598 3.193 3.960 -0.282 0.000 0.312 22 G HA3 -0.598 3.307 3.960 -0.091 0.000 0.312 22 G C 0.485 175.294 174.900 -0.153 0.000 1.186 22 G CA 1.612 46.575 45.100 -0.227 0.000 0.965 22 G HN -0.043 7.782 8.290 -0.775 0.000 0.548 23 E N 4.471 124.619 120.200 -0.088 0.000 2.250 23 E HA 0.056 4.352 4.350 -0.090 0.000 0.192 23 E C -0.252 176.269 176.600 -0.131 0.000 0.986 23 E CA 0.878 57.225 56.400 -0.089 0.000 0.849 23 E CB 0.628 30.296 29.700 -0.053 0.000 0.797 23 E HN -0.055 8.282 8.360 -0.038 0.000 0.482 24 D N 0.687 120.970 120.400 -0.195 0.000 2.232 24 D HA 0.192 4.704 4.640 -0.213 0.000 0.242 24 D C -1.570 174.317 176.300 -0.688 0.000 1.093 24 D CA -0.096 53.693 54.000 -0.351 0.000 0.845 24 D CB 1.386 42.006 40.800 -0.300 0.000 1.124 24 D HN -0.113 8.099 8.370 -0.135 0.077 0.467 25 S N 2.444 117.866 115.700 -0.464 0.000 2.438 25 S HA 0.534 4.987 4.470 -0.318 -0.174 0.316 25 S C -0.935 173.575 174.600 -0.152 0.000 1.084 25 S CA -0.978 57.040 58.200 -0.304 0.000 1.107 25 S CB 0.766 63.902 63.200 -0.107 0.000 0.981 25 S HN 0.118 8.267 8.310 -0.268 0.000 0.466 26 Y N 4.220 124.552 120.300 0.053 0.000 2.509 26 Y HA 0.216 4.755 4.550 -0.018 0.000 0.341 26 Y C -1.552 174.340 175.900 -0.014 0.000 1.038 26 Y CA -2.185 55.922 58.100 0.010 0.000 1.089 26 Y CB 3.360 41.838 38.460 0.031 0.000 1.241 26 Y HN 0.467 8.708 8.280 -0.065 0.000 0.468 27 D N 0.503 120.965 120.400 0.103 0.000 2.336 27 D HA 0.445 5.297 4.640 0.014 -0.204 0.248 27 D C -1.518 174.740 176.300 -0.069 0.000 1.326 27 D CA -0.913 53.078 54.000 -0.015 0.000 0.973 27 D CB 0.571 41.306 40.800 -0.109 0.000 1.255 27 D HN 0.076 8.498 8.370 0.086 0.000 0.558 28 L N 2.347 123.542 121.223 -0.048 0.000 2.357 28 L HA 0.487 4.725 4.340 -0.171 0.000 0.273 28 L C -1.763 175.078 176.870 -0.049 0.000 1.080 28 L CA -2.637 52.157 54.840 -0.077 0.000 0.803 28 L CB 0.665 42.730 42.059 0.011 0.000 1.174 28 L HN 0.610 8.839 8.230 -0.002 0.000 0.443 29 P HA 0.315 4.818 4.420 -0.054 -0.116 0.279 29 P C -0.111 177.233 177.300 0.073 0.000 1.252 29 P CA -1.327 61.744 63.100 -0.049 0.000 0.811 29 P CB 1.333 32.939 31.700 -0.157 0.000 1.035 30 A N 1.439 124.305 122.820 0.076 0.000 1.902 30 A HA -0.336 4.128 4.320 0.241 0.000 0.217 30 A C 1.450 179.202 177.584 0.279 0.000 1.181 30 A CA 3.767 55.920 52.037 0.194 0.000 0.623 30 A CB -0.466 18.591 19.000 0.094 0.000 0.818 30 A HN 0.444 8.609 8.150 0.026 0.000 0.443 31 E N -2.337 117.963 120.200 0.166 0.000 2.204 31 E HA -0.341 4.107 4.350 0.165 0.000 0.195 31 E C 1.444 178.161 176.600 0.195 0.000 0.990 31 E CA 2.385 58.886 56.400 0.169 0.000 0.821 31 E CB -1.232 28.576 29.700 0.180 0.000 0.750 31 E HN 0.352 8.773 8.360 0.102 0.000 0.477 32 F N 1.785 121.742 119.950 0.010 0.000 2.075 32 F HA -0.289 4.446 4.527 0.348 0.000 0.297 32 F C 0.882 176.795 175.800 0.187 0.000 1.113 32 F CA 2.443 60.510 58.000 0.111 0.000 1.218 32 F CB 0.014 38.953 39.000 -0.102 0.000 0.984 32 F HN -0.932 7.446 8.300 0.145 0.010 0.472 33 L N -3.544 117.605 121.223 -0.124 0.000 2.201 33 L HA -0.322 3.724 4.340 -0.490 0.000 0.212 33 L C 1.688 178.383 176.870 -0.292 0.000 1.105 33 L CA 2.271 56.988 54.840 -0.205 0.000 0.775 33 L CB -0.575 41.558 42.059 0.124 0.000 0.913 33 L HN -0.760 7.580 8.230 0.184 0.000 0.440 34 R N -2.161 118.101 120.500 -0.397 0.000 2.066 34 R HA -0.166 3.444 4.340 -1.216 0.000 0.232 34 R C 2.470 178.565 176.300 -0.343 0.000 1.131 34 R CA 2.145 57.836 56.100 -0.682 0.000 0.955 34 R CB 0.097 30.111 30.300 -0.476 0.000 0.851 34 R HN -0.306 7.889 8.270 -0.095 0.017 0.432 35 V N -4.626 115.149 119.914 -0.231 0.000 2.488 35 V HA -0.166 3.814 4.120 -0.234 0.000 0.246 35 V C 1.448 177.471 176.094 -0.119 0.000 1.046 35 V CA 2.770 64.916 62.300 -0.257 0.000 1.053 35 V CB -0.643 30.918 31.823 -0.438 0.000 0.679 35 V HN -0.723 7.360 8.190 -0.178 0.000 0.458 36 H N 3.061 122.081 119.070 -0.083 0.000 2.930 36 H HA 0.165 4.902 4.556 0.303 0.000 0.307 36 H C -1.569 173.842 175.328 0.140 0.000 1.247 36 H CA -0.586 55.507 56.048 0.074 0.000 1.181 36 H CB -2.366 27.253 29.762 -0.239 0.000 1.390 36 H HN -0.028 8.176 8.280 -0.127 0.000 0.549 37 S N 1.247 117.020 115.700 0.121 0.000 2.567 37 S HA 0.337 4.851 4.470 0.074 0.000 0.262 37 S C -1.827 172.713 174.600 -0.099 0.000 1.237 37 S CA -3.814 54.397 58.200 0.018 0.000 1.093 37 S CB 0.441 63.594 63.200 -0.078 0.000 1.095 37 S HN -0.586 7.625 8.310 0.010 0.106 0.489 38 P HA 0.100 4.465 4.420 -0.092 0.000 0.267 38 P C -0.611 176.560 177.300 -0.216 0.000 1.328 38 P CA -0.616 62.399 63.100 -0.143 0.000 0.990 38 P CB -0.152 31.437 31.700 -0.184 0.000 1.168 39 S N 6.065 121.687 115.700 -0.131 0.000 2.563 39 S HA -0.165 4.227 4.470 -0.128 0.000 0.284 39 S C -0.056 174.491 174.600 -0.088 0.000 1.331 39 S CA 0.835 58.983 58.200 -0.087 0.000 1.047 39 S CB 0.724 63.933 63.200 0.016 0.000 0.859 39 S HN -0.285 7.978 8.310 -0.078 0.000 0.514 40 A N 2.362 125.139 122.820 -0.072 0.000 2.600 40 A HA 0.224 4.505 4.320 -0.065 0.000 0.252 40 A C -0.660 176.908 177.584 -0.028 0.000 1.200 40 A CA 0.121 52.121 52.037 -0.061 0.000 0.981 40 A CB 1.096 20.052 19.000 -0.073 0.000 1.207 40 A HN 0.429 8.546 8.150 -0.055 0.000 0.577 41 E N -0.917 119.275 120.200 -0.014 0.000 2.685 41 E HA 0.095 4.442 4.350 -0.004 0.000 0.208 41 E C -0.240 176.358 176.600 -0.003 0.000 0.996 41 E CA -0.364 56.035 56.400 -0.002 0.000 1.054 41 E CB 0.409 30.115 29.700 0.010 0.000 1.075 41 E HN -0.074 8.279 8.360 -0.012 0.000 0.460 42 V N -0.385 119.527 119.914 -0.005 0.000 2.229 42 V HA -0.222 3.902 4.120 0.006 0.000 0.243 42 V C 0.617 176.728 176.094 0.028 0.000 1.042 42 V CA 1.497 63.806 62.300 0.014 0.000 1.000 42 V CB 0.028 31.865 31.823 0.023 0.000 0.637 42 V HN -0.315 7.775 8.190 -0.011 0.092 0.446 43 Q N -3.273 116.530 119.800 0.005 0.000 2.457 43 Q HA -0.209 4.115 4.340 -0.025 0.000 0.333 43 Q C -0.111 175.873 176.000 -0.027 0.000 1.448 43 Q CA 0.651 56.446 55.803 -0.014 0.000 0.891 43 Q CB -1.665 27.066 28.738 -0.012 0.000 1.142 43 Q HN 0.107 8.375 8.270 -0.003 0.000 0.375 44 G N -2.371 106.393 108.800 -0.059 0.000 3.743 44 G HA2 -0.101 3.732 3.960 -0.212 0.000 0.220 44 G HA3 -0.101 3.725 3.960 -0.224 0.000 0.220 44 G C -0.952 173.671 174.900 -0.461 0.000 0.914 44 G CA -0.040 44.928 45.100 -0.221 0.000 0.851 44 G HN 0.232 8.496 8.290 -0.043 0.000 0.573 45 H N -1.670 117.379 119.070 -0.035 0.000 2.990 45 H HA 0.273 4.811 4.556 -0.030 0.000 0.343 45 H C -1.415 173.889 175.328 -0.039 0.000 1.270 45 H CA -0.696 55.331 56.048 -0.035 0.000 1.118 45 H CB 2.525 32.264 29.762 -0.037 0.000 1.861 45 H HN -0.397 7.921 8.280 0.063 0.000 0.544 46 G N -0.055 108.803 108.800 0.097 0.000 4.695 46 G HA2 -0.056 3.916 3.960 0.019 0.000 0.229 46 G HA3 -0.056 3.909 3.960 0.007 0.000 0.229 46 G C -1.526 173.387 174.900 0.021 0.000 2.630 46 G CA 0.193 45.311 45.100 0.030 0.000 0.626 46 G HN 0.227 8.589 8.290 0.121 0.000 0.234 47 N N 1.820 120.537 118.700 0.029 0.000 2.529 47 N HA 0.362 5.111 4.740 0.016 0.000 0.278 47 N C -1.655 173.858 175.510 0.006 0.000 1.146 47 N CA -1.132 51.929 53.050 0.017 0.000 0.980 47 N CB 1.078 39.576 38.487 0.019 0.000 1.124 47 N HN -0.039 8.364 8.380 0.039 0.000 0.458 48 P HA 0.132 4.556 4.420 0.007 0.000 0.284 48 P C -1.691 175.624 177.300 0.025 0.000 1.343 48 P CA -0.318 62.789 63.100 0.011 0.000 0.826 48 P CB 0.039 31.742 31.700 0.005 0.000 0.956 49 V N 3.736 123.667 119.914 0.029 0.000 2.680 49 V HA 0.105 4.253 4.120 0.048 0.000 0.309 49 V C -0.712 175.417 176.094 0.060 0.000 1.052 49 V CA -1.489 60.834 62.300 0.038 0.000 0.908 49 V CB 2.481 34.310 31.823 0.011 0.000 1.001 49 V HN 0.072 8.275 8.190 0.022 0.000 0.431 50 L N 4.544 125.827 121.223 0.099 0.000 2.410 50 L HA 0.011 4.427 4.340 0.128 0.000 0.273 50 L C -0.605 176.309 176.870 0.074 0.000 1.152 50 L CA 0.462 55.380 54.840 0.130 0.000 0.855 50 L CB 0.673 42.843 42.059 0.185 0.000 1.129 50 L HN 0.133 8.427 8.230 0.106 0.000 0.463 51 Q N 6.104 125.876 119.800 -0.047 0.000 2.394 51 Q HA 0.291 4.448 4.340 -0.305 0.000 0.259 51 Q C -1.665 174.248 176.000 -0.145 0.000 1.021 51 Q CA -1.282 54.408 55.803 -0.188 0.000 0.805 51 Q CB 0.300 28.922 28.738 -0.194 0.000 1.226 51 Q HN 0.391 8.605 8.270 -0.093 0.000 0.476 52 Y N -1.529 118.725 120.300 -0.076 0.000 2.693 52 Y HA 0.396 4.904 4.550 -0.071 0.000 0.331 52 Y C -0.161 175.720 175.900 -0.031 0.000 1.092 52 Y CA -2.226 55.839 58.100 -0.058 0.000 1.131 52 Y CB 1.515 39.947 38.460 -0.048 0.000 1.318 52 Y HN -0.113 7.651 8.280 -0.860 0.000 0.510 53 G N -0.288 108.641 108.800 0.214 0.000 2.356 53 G HA2 -0.440 3.692 3.960 0.136 0.000 0.296 53 G HA3 -0.440 3.603 3.960 0.137 0.000 0.296 53 G C -0.385 174.530 174.900 0.025 0.000 1.022 53 G CA 1.148 46.321 45.100 0.122 0.000 0.961 53 G HN 0.552 8.911 8.290 0.309 0.116 0.510 54 K N -1.859 118.559 120.400 0.029 0.000 2.553 54 K HA 0.329 4.823 4.320 0.009 -0.169 0.205 54 K C 0.512 177.149 176.600 0.061 0.000 1.168 54 K CA -1.205 55.091 56.287 0.014 0.000 1.043 54 K CB 1.158 33.633 32.500 -0.041 0.000 0.967 54 K HN -0.316 7.970 8.250 0.060 0.000 0.585 55 L N 0.717 121.991 121.223 0.085 0.000 2.046 55 L HA -0.298 4.135 4.340 0.155 0.000 0.208 55 L C -0.436 176.494 176.870 0.099 0.000 1.077 55 L CA 3.141 58.051 54.840 0.118 0.000 0.747 55 L CB -0.245 41.885 42.059 0.119 0.000 0.896 55 L HN -0.257 8.021 8.230 0.081 0.000 0.432 56 N N -5.669 113.076 118.700 0.076 0.000 2.370 56 N HA -0.037 4.741 4.740 0.064 0.000 0.198 56 N C 0.164 175.712 175.510 0.063 0.000 1.156 56 N CA -0.088 53.000 53.050 0.063 0.000 0.839 56 N CB -0.265 38.252 38.487 0.051 0.000 0.989 56 N HN -0.183 8.238 8.380 0.069 0.000 0.468 57 V N 0.821 120.782 119.914 0.079 0.000 3.367 57 V HA -0.298 3.873 4.120 0.085 0.000 0.304 57 V C -0.235 175.911 176.094 0.086 0.000 1.131 57 V CA 1.255 63.614 62.300 0.099 0.000 1.233 57 V CB 0.688 32.600 31.823 0.149 0.000 1.021 57 V HN -0.794 7.354 8.190 0.084 0.093 0.497 58 G N 2.717 111.560 108.800 0.072 0.000 2.694 58 G HA2 0.233 4.211 3.960 0.031 0.000 0.290 58 G HA3 0.233 4.192 3.960 -0.001 0.000 0.290 58 G C -2.378 172.482 174.900 -0.065 0.000 1.386 58 G CA -1.463 43.647 45.100 0.018 0.000 0.872 58 G HN -0.365 7.978 8.290 0.087 0.000 0.475 59 L N 0.190 121.297 121.223 -0.194 0.000 2.380 59 L HA 0.200 4.283 4.340 -0.648 -0.132 0.273 59 L C 0.422 177.161 176.870 -0.218 0.000 1.138 59 L CA 0.589 55.195 54.840 -0.390 0.000 0.832 59 L CB 0.440 42.255 42.059 -0.407 0.000 1.124 59 L HN 0.456 8.605 8.230 -0.135 0.000 0.454 60 V N 0.206 119.994 119.914 -0.211 0.000 3.307 60 V HA 0.357 4.421 4.120 -0.094 0.000 0.244 60 V C -0.066 175.960 176.094 -0.114 0.000 1.196 60 V CA -0.112 62.117 62.300 -0.118 0.000 1.132 60 V CB 1.450 33.231 31.823 -0.069 0.000 0.875 60 V HN -0.155 7.862 8.190 -0.289 0.000 0.468 61 G N -0.985 107.728 108.800 -0.146 0.000 2.601 61 G HA2 0.247 4.145 3.960 -0.103 0.000 0.291 61 G HA3 0.247 4.161 3.960 -0.076 0.000 0.291 61 G C -3.410 171.417 174.900 -0.121 0.000 1.456 61 G CA 0.391 45.425 45.100 -0.110 0.000 0.804 61 G HN -0.864 7.303 8.290 -0.206 0.000 0.499 62 V N 0.148 120.010 119.914 -0.086 0.000 2.775 62 V HA 0.792 5.073 4.120 -0.068 -0.202 0.295 62 V C -2.606 173.463 176.094 -0.041 0.000 1.226 62 V CA -1.307 60.949 62.300 -0.073 0.000 0.934 62 V CB 2.217 33.981 31.823 -0.099 0.000 1.056 62 V HN 0.317 8.464 8.190 -0.072 0.000 0.436 63 E N 7.608 127.792 120.200 -0.027 0.000 2.343 63 E HA 0.466 4.816 4.350 -0.001 0.000 0.278 63 E C -2.573 174.016 176.600 -0.018 0.000 0.910 63 E CA -3.401 52.991 56.400 -0.012 0.000 0.757 63 E CB 3.570 33.261 29.700 -0.014 0.000 1.218 63 E HN 0.297 8.639 8.360 -0.031 0.000 0.435 64 P HA -0.003 4.384 4.420 -0.055 0.000 0.271 64 P C -0.959 176.282 177.300 -0.099 0.000 1.226 64 P CA -0.033 63.064 63.100 -0.006 0.000 0.765 64 P CB 0.041 31.823 31.700 0.137 0.000 0.835 65 A N 4.252 126.931 122.820 -0.235 0.000 2.648 65 A HA 0.009 4.242 4.320 -0.145 0.000 0.269 65 A C -0.539 176.828 177.584 -0.361 0.000 1.392 65 A CA -0.656 51.227 52.037 -0.255 0.000 1.019 65 A CB -0.891 17.945 19.000 -0.274 0.000 1.009 65 A HN 0.206 8.044 8.150 -0.350 0.102 0.565 66 G N -0.297 108.355 108.800 -0.247 0.000 2.713 66 G HA2 -0.252 3.676 3.960 -0.053 0.000 0.215 66 G HA3 -0.252 3.539 3.960 -0.282 0.000 0.215 66 G C -1.025 173.801 174.900 -0.122 0.000 1.265 66 G CA 0.442 45.424 45.100 -0.196 0.000 1.204 66 G HN -0.314 7.782 8.290 -0.143 0.107 0.545 67 Q N 0.776 120.473 119.800 -0.170 0.000 2.081 67 Q HA 0.225 4.742 4.340 0.295 0.000 0.220 67 Q C -0.830 175.391 176.000 0.368 0.000 0.775 67 Q CA 0.122 56.048 55.803 0.205 0.000 0.983 67 Q CB 1.841 30.749 28.738 0.284 0.000 1.188 67 Q HN 0.595 8.537 8.270 -0.547 0.000 0.458 68 Y N -6.451 113.854 120.300 0.009 0.000 2.563 68 Y HA 0.197 4.801 4.550 0.090 0.000 0.273 68 Y C -2.663 172.806 175.900 -0.719 0.000 1.034 68 Y CA -0.988 57.005 58.100 -0.178 0.000 1.217 68 Y CB 0.945 39.395 38.460 -0.017 0.000 1.380 68 Y HN -0.316 7.345 8.280 -1.033 0.000 0.568 69 A N -1.672 120.435 122.820 -1.188 0.000 2.609 69 A HA 0.362 4.187 4.320 -0.965 -0.085 0.291 69 A C -2.747 174.202 177.584 -1.059 0.000 1.096 69 A CA -0.850 50.609 52.037 -0.963 0.000 0.684 69 A CB 3.024 21.791 19.000 -0.389 0.000 1.282 69 A HN -0.649 6.744 8.150 -1.261 0.000 0.412 70 L N -0.624 120.180 121.223 -0.699 0.000 2.319 70 L HA 0.218 4.313 4.340 -0.409 0.000 0.281 70 L C -1.519 175.278 176.870 -0.123 0.000 1.005 70 L CA -0.868 53.727 54.840 -0.409 0.000 0.828 70 L CB 2.433 44.327 42.059 -0.275 0.000 1.227 70 L HN 0.436 8.391 8.230 -0.459 0.000 0.415 71 K N 6.024 126.371 120.400 -0.089 0.000 2.412 71 K HA -0.075 4.272 4.320 0.046 0.000 0.284 71 K C -1.557 175.060 176.600 0.029 0.000 1.046 71 K CA 0.064 56.350 56.287 -0.000 0.000 0.999 71 K CB 0.471 32.959 32.500 -0.020 0.000 0.941 71 K HN 0.078 8.258 8.250 -0.117 0.000 0.474 72 L N 7.018 128.312 121.223 0.118 0.000 2.381 72 L HA 0.410 4.731 4.340 -0.032 0.000 0.274 72 L C -1.372 175.597 176.870 0.165 0.000 0.988 72 L CA -0.975 53.924 54.840 0.099 0.000 0.824 72 L CB 3.451 45.622 42.059 0.187 0.000 1.263 72 L HN 0.507 8.855 8.230 0.197 0.000 0.410 73 S N 2.419 118.117 115.700 -0.003 0.000 2.475 73 S HA 0.441 5.152 4.470 0.146 -0.153 0.298 73 S C -0.940 173.608 174.600 -0.086 0.000 1.119 73 S CA -1.321 56.901 58.200 0.036 0.000 1.085 73 S CB 1.314 64.498 63.200 -0.026 0.000 1.028 73 S HN 0.519 8.748 8.310 -0.136 0.000 0.489 74 F N 2.809 122.736 119.950 -0.038 0.000 2.529 74 F HA 0.319 4.949 4.527 -0.031 -0.122 0.320 74 F C 0.458 176.240 175.800 -0.031 0.000 1.118 74 F CA -0.617 57.360 58.000 -0.039 0.000 0.915 74 F CB 3.711 42.680 39.000 -0.051 0.000 1.161 74 F HN 0.762 9.632 8.300 0.256 -0.416 0.445 75 D N 3.842 124.310 120.400 0.114 0.000 2.182 75 D HA -0.252 4.415 4.640 0.045 0.000 0.201 75 D C 0.075 176.421 176.300 0.077 0.000 0.986 75 D CA 2.916 56.956 54.000 0.067 0.000 0.847 75 D CB 0.377 41.200 40.800 0.039 0.000 0.942 75 D HN 0.669 9.075 8.370 0.060 0.000 0.467 76 D N -2.308 118.154 120.400 0.103 0.000 2.643 76 D HA 0.267 4.937 4.640 0.050 0.000 0.244 76 D C -0.951 175.376 176.300 0.045 0.000 1.257 76 D CA -1.331 52.709 54.000 0.066 0.000 0.831 76 D CB 0.325 41.160 40.800 0.059 0.000 1.043 76 D HN 0.089 8.519 8.370 0.160 0.036 0.488 77 G N -1.457 107.377 108.800 0.058 0.000 3.222 77 G HA2 0.196 4.115 3.960 -0.069 0.000 0.263 77 G HA3 0.196 4.127 3.960 -0.048 0.000 0.263 77 G C -1.628 173.292 174.900 0.033 0.000 1.312 77 G CA -0.471 44.614 45.100 -0.024 0.000 0.934 77 G HN -0.509 7.744 8.290 0.089 0.090 0.577 78 H N -4.016 115.079 119.070 0.041 0.000 3.182 78 H HA 0.294 4.866 4.556 0.027 0.000 0.254 78 H C -0.407 174.948 175.328 0.045 0.000 1.197 78 H CA -1.400 54.664 56.048 0.027 0.000 1.061 78 H CB 0.342 30.101 29.762 -0.006 0.000 1.722 78 H HN -0.233 7.723 8.280 -0.541 0.000 0.662 79 D N -2.528 117.873 120.400 0.002 0.000 2.686 79 D HA -0.408 4.286 4.640 0.090 0.000 0.235 79 D C -1.151 175.220 176.300 0.118 0.000 1.160 79 D CA 1.627 55.673 54.000 0.077 0.000 0.645 79 D CB -1.660 39.192 40.800 0.086 0.000 1.039 79 D HN 0.447 8.772 8.370 -0.074 0.000 0.423 80 S N -1.986 113.808 115.700 0.156 0.000 2.546 80 S HA 0.049 4.587 4.470 0.113 0.000 0.274 80 S C -1.182 173.491 174.600 0.121 0.000 1.121 80 S CA -0.480 57.824 58.200 0.173 0.000 0.887 80 S CB 1.940 65.272 63.200 0.220 0.000 1.094 80 S HN -0.752 7.573 8.310 0.025 0.000 0.474 81 G N 2.900 111.731 108.800 0.051 0.000 2.428 81 G HA2 -0.163 3.846 3.960 -0.033 0.000 0.681 81 G HA3 -0.163 3.733 3.960 -0.107 0.000 0.681 81 G C -2.050 172.814 174.900 -0.060 0.000 1.340 81 G CA -0.557 44.518 45.100 -0.042 0.000 0.915 81 G HN -0.003 8.320 8.290 0.054 0.000 0.645 82 L N -0.138 121.023 121.223 -0.103 0.000 2.334 82 L HA 0.209 4.549 4.340 -0.002 0.000 0.275 82 L C -0.490 176.288 176.870 -0.154 0.000 1.036 82 L CA -0.286 54.521 54.840 -0.055 0.000 0.807 82 L CB 1.496 43.559 42.059 0.008 0.000 1.231 82 L HN 0.375 8.521 8.230 -0.140 0.000 0.438 83 F N 0.414 120.395 119.950 0.052 0.000 2.678 83 F HA 0.132 4.853 4.527 0.324 0.000 0.305 83 F C -0.709 175.198 175.800 0.178 0.000 1.090 83 F CA -0.247 57.846 58.000 0.155 0.000 1.272 83 F CB 1.419 40.454 39.000 0.059 0.000 1.060 83 F HN 0.181 8.577 8.300 0.161 0.000 0.576 84 T N -3.919 110.738 114.554 0.172 0.000 0.541 84 T HA -0.529 3.972 4.350 -0.026 -0.167 0.774 84 T C 0.524 175.253 174.700 0.049 0.000 0.992 84 T CA 1.160 63.320 62.100 0.100 0.000 4.077 84 T CB -0.328 68.670 68.868 0.217 0.000 2.303 84 T HN -0.555 7.684 8.240 0.090 0.055 0.398 85 W N 0.103 121.529 121.300 0.210 0.000 2.678 85 W HA -0.080 4.650 4.660 0.116 0.000 0.282 85 W C 1.435 178.078 176.519 0.208 0.000 1.137 85 W CA 2.074 59.520 57.345 0.169 0.000 1.515 85 W CB 0.317 29.869 29.460 0.153 0.000 1.101 85 W HN -0.001 8.370 8.180 0.319 0.000 0.564 86 D N -1.691 118.996 120.400 0.478 0.000 2.219 86 D HA -0.284 4.581 4.640 0.376 0.000 0.205 86 D C 2.028 178.571 176.300 0.405 0.000 0.970 86 D CA 3.646 57.876 54.000 0.383 0.000 0.851 86 D CB -0.310 40.664 40.800 0.291 0.000 0.943 86 D HN 0.254 8.902 8.370 0.462 0.000 0.488 87 Y N 0.264 120.725 120.300 0.269 0.000 2.242 87 Y HA -0.226 4.464 4.550 0.234 0.000 0.291 87 Y C 1.375 177.440 175.900 0.275 0.000 1.137 87 Y CA 2.319 60.571 58.100 0.253 0.000 1.181 87 Y CB -0.215 38.378 38.460 0.222 0.000 0.989 87 Y HN -0.068 8.488 8.280 0.488 0.017 0.527 88 L N -1.598 119.681 121.223 0.093 0.000 2.012 88 L HA -0.545 3.650 4.340 -0.243 0.000 0.210 88 L C 2.368 179.205 176.870 -0.054 0.000 1.073 88 L CA 3.544 58.338 54.840 -0.078 0.000 0.748 88 L CB -0.466 41.580 42.059 -0.023 0.000 0.891 88 L HN -0.689 7.621 8.230 0.287 0.092 0.431 89 Y N -2.519 117.891 120.300 0.184 0.000 2.293 89 Y HA -0.449 4.279 4.550 0.296 0.000 0.291 89 Y C 2.161 178.294 175.900 0.389 0.000 1.137 89 Y CA 2.951 61.213 58.100 0.271 0.000 1.202 89 Y CB -0.584 37.931 38.460 0.091 0.000 0.990 89 Y HN -0.330 8.101 8.280 0.251 0.000 0.537 90 E N 0.412 120.875 120.200 0.438 0.000 2.038 90 E HA -0.374 4.220 4.350 0.407 0.000 0.195 90 E C 2.951 179.660 176.600 0.183 0.000 1.000 90 E CA 3.152 59.756 56.400 0.340 0.000 0.803 90 E CB -0.207 29.693 29.700 0.334 0.000 0.750 90 E HN -0.394 8.122 8.360 0.383 0.075 0.448 91 L N -1.241 120.013 121.223 0.053 0.000 2.042 91 L HA -0.388 3.971 4.340 0.031 0.000 0.210 91 L C 1.815 178.724 176.870 0.065 0.000 1.076 91 L CA 2.711 57.564 54.840 0.021 0.000 0.749 91 L CB -0.346 41.664 42.059 -0.082 0.000 0.893 91 L HN 0.146 8.353 8.230 -0.039 0.000 0.432 92 A N -2.929 119.971 122.820 0.133 0.000 1.978 92 A HA -0.302 4.082 4.320 0.106 0.000 0.220 92 A C 1.215 178.811 177.584 0.020 0.000 1.170 92 A CA 2.801 54.954 52.037 0.193 0.000 0.636 92 A CB -0.680 18.581 19.000 0.434 0.000 0.810 92 A HN -0.264 7.891 8.150 0.152 0.086 0.448 93 T N -4.448 110.095 114.554 -0.019 0.000 3.105 93 T HA -0.003 3.889 4.350 -0.763 0.000 0.253 93 T C 0.432 174.973 174.700 -0.266 0.000 1.047 93 T CA 0.430 62.332 62.100 -0.330 0.000 0.944 93 T CB 0.070 68.740 68.868 -0.330 0.000 1.016 93 T HN -0.648 7.664 8.240 0.148 0.017 0.544 94 R N -0.387 120.010 120.500 -0.172 0.000 2.453 94 R HA 0.233 4.501 4.340 -0.120 0.000 0.233 94 R C 0.915 177.111 176.300 -0.172 0.000 0.895 94 R CA -0.085 55.944 56.100 -0.119 0.000 1.028 94 R CB 1.460 31.750 30.300 -0.016 0.000 1.255 94 R HN -0.239 7.760 8.270 -0.123 0.197 0.571 95 K N 0.779 120.977 120.400 -0.338 0.000 2.052 95 K HA -0.480 3.265 4.320 -0.959 0.000 0.215 95 K C 0.674 176.999 176.600 -0.460 0.000 1.053 95 K CA 4.420 60.250 56.287 -0.762 0.000 0.934 95 K CB -0.516 31.355 32.500 -1.049 0.000 0.717 95 K HN -0.307 7.762 8.250 -0.301 0.000 0.450 96 D N -2.052 118.176 120.400 -0.286 0.000 2.123 96 D HA -0.315 4.303 4.640 -0.037 0.000 0.196 96 D C 2.154 178.484 176.300 0.049 0.000 0.992 96 D CA 3.419 57.367 54.000 -0.086 0.000 0.833 96 D CB -0.453 40.285 40.800 -0.104 0.000 0.954 96 D HN -0.056 8.114 8.370 -0.333 0.000 0.455 97 Q N -0.465 119.336 119.800 0.003 0.000 2.079 97 Q HA -0.173 4.195 4.340 0.046 0.000 0.200 97 Q C 2.592 178.654 176.000 0.104 0.000 0.974 97 Q CA 2.554 58.383 55.803 0.042 0.000 0.840 97 Q CB -0.289 28.455 28.738 0.010 0.000 0.898 97 Q HN -0.469 7.766 8.270 -0.060 0.000 0.430 98 L N -1.440 119.872 121.223 0.149 0.000 2.141 98 L HA -0.214 4.238 4.340 0.188 0.000 0.209 98 L C 2.147 179.283 176.870 0.443 0.000 1.094 98 L CA 2.639 57.650 54.840 0.285 0.000 0.763 98 L CB -0.592 41.737 42.059 0.449 0.000 0.908 98 L HN -0.489 7.789 8.230 0.081 0.000 0.437 99 W N 0.419 121.834 121.300 0.192 0.000 2.408 99 W HA -0.461 4.487 4.660 0.480 0.000 0.311 99 W C 1.230 177.859 176.519 0.185 0.000 1.190 99 W CA 3.069 60.560 57.345 0.244 0.000 1.321 99 W CB 0.672 30.161 29.460 0.048 0.000 1.143 99 W HN 0.398 8.589 8.180 0.370 0.211 0.501 100 A N -1.866 121.044 122.820 0.151 0.000 1.948 100 A HA -0.498 3.779 4.320 -0.072 0.000 0.220 100 A C 1.932 179.510 177.584 -0.010 0.000 1.177 100 A CA 3.351 55.396 52.037 0.014 0.000 0.636 100 A CB -1.165 17.872 19.000 0.060 0.000 0.815 100 A HN 0.250 8.559 8.150 0.265 0.000 0.449 101 D N -0.968 119.457 120.400 0.041 0.000 2.084 101 D HA -0.237 4.404 4.640 0.003 0.000 0.196 101 D C 2.061 178.381 176.300 0.034 0.000 0.985 101 D CA 3.015 57.025 54.000 0.017 0.000 0.826 101 D CB -0.050 40.752 40.800 0.005 0.000 0.978 101 D HN -0.548 7.868 8.370 0.088 0.006 0.456 102 Y N -0.551 119.751 120.300 0.002 0.000 2.333 102 Y HA -0.278 4.259 4.550 -0.022 0.000 0.290 102 Y C 2.597 178.376 175.900 -0.202 0.000 1.144 102 Y CA 2.370 60.437 58.100 -0.055 0.000 1.228 102 Y CB -0.240 38.241 38.460 0.035 0.000 0.985 102 Y HN -0.134 8.157 8.280 0.204 0.111 0.542 103 L N -0.718 120.403 121.223 -0.170 0.000 2.017 103 L HA -0.371 3.769 4.340 -0.332 0.000 0.208 103 L C 2.200 179.001 176.870 -0.114 0.000 1.073 103 L CA 2.623 57.304 54.840 -0.265 0.000 0.745 103 L CB -1.527 40.329 42.059 -0.339 0.000 0.894 103 L HN 0.323 8.420 8.230 -0.176 0.027 0.432 104 A N -2.047 120.736 122.820 -0.063 0.000 1.972 104 A HA -0.364 3.931 4.320 -0.043 0.000 0.219 104 A C 2.405 179.979 177.584 -0.016 0.000 1.169 104 A CA 2.985 55.001 52.037 -0.035 0.000 0.635 104 A CB -0.975 18.012 19.000 -0.021 0.000 0.810 104 A HN -0.513 7.601 8.150 -0.059 0.000 0.446 105 E N -0.991 119.218 120.200 0.015 0.000 2.017 105 E HA -0.318 4.047 4.350 0.025 0.000 0.193 105 E C 2.317 178.922 176.600 0.008 0.000 0.997 105 E CA 3.100 59.523 56.400 0.039 0.000 0.804 105 E CB -0.192 29.583 29.700 0.125 0.000 0.757 105 E HN -0.762 7.606 8.360 0.032 0.011 0.448 106 L N -1.035 120.182 121.223 -0.009 0.000 2.079 106 L HA -0.271 4.047 4.340 -0.037 0.000 0.210 106 L C 2.186 179.020 176.870 -0.060 0.000 1.081 106 L CA 2.473 57.287 54.840 -0.043 0.000 0.752 106 L CB -1.245 40.773 42.059 -0.070 0.000 0.896 106 L HN -0.379 7.849 8.230 -0.003 0.000 0.433 107 A N -2.444 120.342 122.820 -0.057 0.000 1.908 107 A HA -0.309 3.978 4.320 -0.054 0.000 0.218 107 A C 1.693 179.248 177.584 -0.048 0.000 1.181 107 A CA 2.785 54.791 52.037 -0.052 0.000 0.627 107 A CB -0.286 18.686 19.000 -0.046 0.000 0.818 107 A HN 0.128 8.226 8.150 -0.057 0.018 0.445 108 S N -3.444 112.231 115.700 -0.042 0.000 2.506 108 S HA 0.024 4.471 4.470 -0.037 0.000 0.219 108 S C 0.883 175.455 174.600 -0.046 0.000 1.031 108 S CA 0.545 58.723 58.200 -0.037 0.000 0.911 108 S CB 0.996 64.181 63.200 -0.025 0.000 0.812 108 S HN -0.687 7.590 8.310 -0.036 0.011 0.497 109 A N 0.203 122.989 122.820 -0.056 0.000 2.248 109 A HA -0.028 4.256 4.320 -0.058 0.000 0.210 109 A C -0.056 177.454 177.584 -0.125 0.000 1.174 109 A CA 0.775 52.764 52.037 -0.079 0.000 0.750 109 A CB 0.028 18.982 19.000 -0.077 0.000 0.780 109 A HN 0.007 8.128 8.150 -0.048 0.000 0.478 110 G N -4.179 104.553 108.800 -0.114 0.000 2.323 110 G HA2 -0.389 3.512 3.960 -0.099 0.000 0.292 110 G HA3 -0.389 3.506 3.960 -0.108 0.000 0.292 110 G C -0.465 174.314 174.900 -0.203 0.000 1.040 110 G CA 0.788 45.813 45.100 -0.125 0.000 0.942 110 G HN 0.125 8.281 8.290 -0.089 0.081 0.506 111 K N -1.288 118.961 120.400 -0.252 0.000 2.263 111 K HA 0.515 4.627 4.320 -0.347 0.000 0.249 111 K C -1.686 174.812 176.600 -0.169 0.000 1.076 111 K CA -2.451 53.615 56.287 -0.367 0.000 0.884 111 K CB 3.367 35.351 32.500 -0.860 0.000 1.394 111 K HN -0.719 7.421 8.250 -0.183 0.000 0.476 112 S N -1.316 114.336 115.700 -0.082 0.000 2.579 112 S HA 0.168 4.626 4.470 -0.020 0.000 0.272 112 S C 0.622 175.272 174.600 0.083 0.000 1.141 112 S CA -0.966 57.234 58.200 0.001 0.000 0.843 112 S CB 3.529 66.730 63.200 0.001 0.000 1.122 112 S HN 0.155 8.423 8.310 -0.071 0.000 0.468 113 R N 1.910 122.446 120.500 0.059 0.000 2.097 113 R HA -0.351 4.042 4.340 0.089 0.000 0.236 113 R C 0.024 176.380 176.300 0.092 0.000 1.135 113 R CA 3.841 59.990 56.100 0.082 0.000 0.934 113 R CB -0.199 30.152 30.300 0.085 0.000 0.846 113 R HN 0.545 8.827 8.270 0.020 0.000 0.431 114 D N -2.560 117.886 120.400 0.075 0.000 2.423 114 D HA 0.077 4.760 4.640 0.072 0.000 0.238 114 D C 0.019 176.362 176.300 0.071 0.000 1.142 114 D CA -0.061 53.980 54.000 0.068 0.000 0.884 114 D CB 0.329 41.160 40.800 0.053 0.000 1.199 114 D HN -0.210 8.185 8.370 0.061 0.012 0.438 115 P HA -0.038 4.433 4.420 0.086 0.000 0.225 115 P C -1.203 176.129 177.300 0.054 0.000 1.156 115 P CA 0.850 63.989 63.100 0.065 0.000 0.787 115 P CB 0.472 32.203 31.700 0.051 0.000 0.802 116 D N -1.219 119.206 120.400 0.042 0.000 2.621 116 D HA 0.120 4.777 4.640 0.029 0.000 0.274 116 D C -1.235 175.080 176.300 0.024 0.000 1.215 116 D CA -0.261 53.757 54.000 0.030 0.000 0.810 116 D CB -0.200 40.615 40.800 0.026 0.000 1.248 116 D HN -0.095 8.285 8.370 0.042 0.015 0.517 117 E N 1.987 122.200 120.200 0.021 0.000 2.312 117 E HA 0.151 4.512 4.350 0.018 0.000 0.259 117 E C -0.711 175.892 176.600 0.004 0.000 1.122 117 E CA -0.978 55.430 56.400 0.014 0.000 0.922 117 E CB 1.438 31.145 29.700 0.012 0.000 1.109 117 E HN 0.116 8.490 8.360 0.024 0.000 0.442 118 S N 1.955 117.656 115.700 0.002 0.000 2.293 118 S HA 0.243 4.710 4.470 -0.005 0.000 0.154 118 S C -1.117 173.480 174.600 -0.005 0.000 1.602 118 S CA -0.473 57.726 58.200 -0.002 0.000 1.260 118 S CB 0.189 63.390 63.200 0.002 0.000 1.270 118 S HN 0.345 8.657 8.310 0.004 0.000 0.416 119 V N 5.093 125.000 119.914 -0.012 0.000 2.400 119 V HA -0.090 4.023 4.120 -0.011 0.000 0.263 119 V C -0.745 175.342 176.094 -0.012 0.000 1.026 119 V CA 1.227 63.519 62.300 -0.014 0.000 1.077 119 V CB -0.017 31.792 31.823 -0.023 0.000 1.054 119 V HN 0.381 8.562 8.190 -0.015 0.000 0.477 120 V N 8.424 128.333 119.914 -0.008 0.000 3.253 120 V HA 0.157 4.272 4.120 -0.008 0.000 0.320 120 V C 0.003 176.093 176.094 -0.006 0.000 1.442 120 V CA 0.185 62.481 62.300 -0.006 0.000 1.097 120 V CB 0.332 32.153 31.823 -0.004 0.000 1.008 120 V HN 0.238 8.424 8.190 -0.006 0.000 0.463 121 K N 0.531 120.927 120.400 -0.007 0.000 2.118 121 K HA 0.182 4.499 4.320 -0.005 0.000 0.240 121 K C -1.712 174.883 176.600 -0.008 0.000 1.035 121 K CA -0.456 55.827 56.287 -0.007 0.000 0.899 121 K CB 0.970 33.466 32.500 -0.007 0.000 1.085 121 K HN -0.295 7.950 8.250 -0.009 0.000 0.498 122 L N 3.037 124.255 121.223 -0.007 0.000 2.504 122 L HA 0.202 4.536 4.340 -0.010 0.000 0.265 122 L C -1.444 175.422 176.870 -0.007 0.000 0.975 122 L CA -0.105 54.731 54.840 -0.008 0.000 0.864 122 L CB 1.546 43.600 42.059 -0.007 0.000 1.212 122 L HN 0.454 8.680 8.230 -0.006 0.000 0.416 123 M N 3.778 123.373 119.600 -0.008 0.000 2.241 123 M HA 0.268 4.744 4.480 -0.006 0.000 0.374 123 M C -1.488 174.807 176.300 -0.008 0.000 0.922 123 M CA 0.135 55.430 55.300 -0.008 0.000 1.031 123 M CB 2.079 34.675 32.600 -0.007 0.000 1.864 123 M HN 0.215 8.499 8.290 -0.010 0.000 0.636 124 L N 0.000 121.217 121.223 -0.009 0.000 2.949 124 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 124 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 124 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 124 L HN 0.000 8.224 8.230 -0.010 0.000 0.502